************************************************************************ *************** 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 23 08:22:04 2020 Host name : nazare034.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-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-pVQZ 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 1.800 ******************************************************************* *********** 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-pVQZ" 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-pVQZ" 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 0.05042392 Isotope 1 1 : 0.00000000 0.00000000 -1.74957608 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-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 139 109 ---------------------------------------------------------------------- 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 -1.7495760837 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0504239163 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 : 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.888777 0.000000 1.000000 0.000000 IC 0.888777 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 568623.06 MHz ( 18.967224 cm-1) @ Nuclear repulsion energy : 9.444444444444 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 48 25 25 11 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H s 4 5 H pz 7 6 H pz 10 7 H pz 13 8 H dxx 14 9 H dyy 17 10 H dzz 19 11 H dxx 20 12 H dyy 23 13 H dzz 25 14 H fxxz 28 15 H fyyz 33 16 H fzzz 35 17 Cl s 36 18 Cl s 37 19 Cl s 38 20 Cl s 39 21 Cl s 40 22 Cl s 41 23 Cl pz 44 24 Cl pz 47 25 Cl pz 50 26 Cl pz 53 27 Cl pz 56 28 Cl dxx 57 29 Cl dyy 60 30 Cl dzz 62 31 Cl dxx 63 32 Cl dyy 66 33 Cl dzz 68 34 Cl dxx 69 35 Cl dyy 72 36 Cl dzz 74 37 Cl fxxz 77 38 Cl fyyz 82 39 Cl fzzz 84 40 Cl fxxz 87 41 Cl fyyz 92 42 Cl fzzz 94 43 Cl g500 95 44 Cl g500 98 45 Cl g500 100 46 Cl g500 105 47 Cl g500 107 48 Cl g500 109 Symmetry B1 ( 2) 49 H px 5 50 H px 8 51 H px 11 52 H dxz 16 53 H dxz 22 54 H fxxx 26 55 H fxyy 29 56 H fxzz 31 57 Cl px 42 58 Cl px 45 59 Cl px 48 60 Cl px 51 61 Cl px 54 62 Cl dxz 59 63 Cl dxz 65 64 Cl dxz 71 65 Cl fxxx 75 66 Cl fxyy 78 67 Cl fxzz 80 68 Cl fxxx 85 69 Cl fxyy 88 70 Cl fxzz 90 71 Cl g500 97 72 Cl g500 102 73 Cl g500 104 Symmetry B2 ( 3) 74 H py 6 75 H py 9 76 H py 12 77 H dyz 18 78 H dyz 24 79 H fxxy 27 80 H fyyy 32 81 H fyzz 34 82 Cl py 43 83 Cl py 46 84 Cl py 49 85 Cl py 52 86 Cl py 55 87 Cl dyz 61 88 Cl dyz 67 89 Cl dyz 73 90 Cl fxxy 76 91 Cl fyyy 81 92 Cl fyzz 83 93 Cl fxxy 86 94 Cl fyyy 91 95 Cl fyzz 93 96 Cl g500 99 97 Cl g500 106 98 Cl g500 108 Symmetry A2 ( 4) 99 H dxy 15 100 H dxy 21 101 H fxyz 30 102 Cl dxy 58 103 Cl dxy 64 104 Cl dxy 70 105 Cl fxyz 79 106 Cl fxyz 89 107 Cl g500 96 108 Cl g500 101 109 Cl g500 103 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 -0.89236951 -2.26817690 -7.56582375 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 1.88 seconds Total CPU time used in HERMIT: 2.20 seconds Total wall time used in HERMIT: 0.56 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 -104.884616 -10.699109 -8.074438 -2.579658 -0.679982 -0.259870 -0.222224 -0.060692 -0.015559 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 23 08:22:04 2020 Host name : nazare034.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 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** 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 ) CPU time used in FORMSUP is 0.80 seconds WALL time used in FORMSUP is 0.22 seconds @ 1 -459.800680782 2.09D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.002037 @ MULPOP H 0.12; Cl -0.12; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.980556493 4.50D-01 -1.80D-01 5 2 2 0 Virial theorem: -V/T = 1.996705 @ MULPOP H 0.23; Cl -0.23; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.991287032 1.12D-01 -1.07D-02 5 2 2 0 Virial theorem: -V/T = 1.998147 @ MULPOP H 0.26; Cl -0.26; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -459.992387439 2.66D-02 -1.10D-03 5 2 2 0 Virial theorem: -V/T = 1.997829 @ MULPOP H 0.27; Cl -0.27; ----------------------------------------------------------------------------- @ 5 -459.992477250 3.53D-03 -8.98D-05 5 2 2 0 Virial theorem: -V/T = 1.997851 @ MULPOP H 0.28; Cl -0.28; ----------------------------------------------------------------------------- @ 6 -459.992478949 4.63D-04 -1.70D-06 5 2 2 0 Virial theorem: -V/T = 1.997854 @ MULPOP H 0.28; Cl -0.28; ----------------------------------------------------------------------------- @ 7 -459.992478975 4.48D-05 -2.63D-08 5 2 2 0 Virial theorem: -V/T = 1.997853 @ MULPOP H 0.28; Cl -0.28; ----------------------------------------------------------------------------- @ 8 -459.992478976 1.28D-05 -2.66D-10 5 2 2 0 Virial theorem: -V/T = 1.997854 @ MULPOP H 0.28; Cl -0.28; ----------------------------------------------------------------------------- @ 9 -459.992478976 4.34D-06 -2.52D-11 5 2 2 0 Virial theorem: -V/T = 1.997854 @ MULPOP H 0.28; Cl -0.28; ----------------------------------------------------------------------------- @ 10 -459.992478976 7.64D-07 -2.90D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -459.992478975631 7.64D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.82285394 -10.56400414 -8.03399231 -1.20557050 -0.68810278 0.12277803 0.24104552 0.28668755 0.47733642 0.51090955 0.73977285 0.93434169 1.01964116 1.16809724 1.46654292 1.52292826 1.64177549 1.69156557 2.13891595 2.29253391 2.45723409 2.53636637 2.88801535 3.28282629 3.93105831 2 B1 -8.02722618 -0.48587927 0.29565632 0.45258483 0.86461933 1.13071475 1.37154049 1.54990239 1.78797564 2.24631380 2.32199838 3.34389851 3.87165441 3.89524720 4.28749951 4.40921154 4.87901494 5.42157983 6.37886419 6.54221439 8.24612315 8.85337696 3 B2 -8.02722618 -0.48587927 0.29565632 0.45258483 0.86461933 1.13071475 1.37154049 1.54990239 1.78797564 2.24631380 2.32199838 3.34389851 3.87165441 3.89524720 4.28749951 4.40921154 4.87901494 5.42157983 6.37886419 6.54221439 8.24612315 8.85337696 4 A2 0.51090955 1.46654292 1.52292826 2.53636637 3.93105831 4.00385102 4.23505565 4.42082473 7.70924322 8.29268924 8.71764218 E(LUMO) : 0.12277803 au (symmetry 1) - E(HOMO) : -0.48587927 au (symmetry 3) ------------------------------------------ gap : 0.60865730 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.365 0.365 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.992478975631 @ Nuclear repulsion: 9.444444444444 @ Electronic energy: -469.436923420076 @ Final gradient norm: 0.000000763973 Date and time (Linux) : Thu Jan 23 08:22:05 2020 Host name : nazare034.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 23Jan20 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 -0.0001 -0.0047 -0.0152 0.7560 -0.7685 0.0983 -0.0922 2 H :s 0.0006 0.0013 0.0056 -0.0612 0.0615 0.3433 0.4462 3 H :s 0.0003 0.0032 0.0144 -0.3164 0.3042 0.9699 -2.8308 4 H :s 0.0000 0.0019 0.0041 -0.2165 0.2093 3.6513 -0.2409 5 H :pz -0.0002 -0.0009 0.0002 0.0173 -0.0138 0.0516 -0.0794 6 H :pz 0.0010 0.0015 -0.0024 -0.0079 0.0128 -0.1047 0.4461 7 H :pz 0.0001 0.0003 0.0018 0.0014 0.0369 0.7884 -0.4595 10 H :dzz 0.0000 -0.0002 -0.0004 0.0036 -0.0027 0.0115 0.0061 11 H :dxx 0.0000 0.0001 -0.0001 0.0002 0.0041 0.0649 0.0946 12 H :dyy 0.0000 0.0001 -0.0001 0.0002 0.0041 0.0649 0.0946 13 H :dzz 0.0001 0.0002 -0.0004 0.0006 0.0065 0.1378 0.1577 14 H :fxxz -0.0001 -0.0001 0.0004 0.0023 -0.0015 0.0190 -0.0213 15 H :fyyz -0.0001 -0.0001 0.0004 0.0023 -0.0015 0.0190 -0.0213 16 H :fzzz -0.0001 -0.0002 0.0002 0.0026 -0.0019 0.0288 -0.0240 17 Cl :s 1.0001 -0.0002 -0.0000 -0.0001 0.0003 -0.0011 -0.0036 18 Cl :s 0.0019 -1.0061 0.0033 -0.0115 0.0094 -0.0278 -0.0559 19 Cl :s 0.0050 -0.0202 -0.0062 0.8679 0.4030 -0.3038 0.0156 20 Cl :s 0.0009 0.0092 -0.0009 0.0318 -0.0212 0.7593 0.7611 21 Cl :s -0.0033 -0.0171 -0.0022 -0.0587 -0.0576 -0.3941 0.4029 22 Cl :s -0.0012 0.0016 0.0034 -0.0900 0.2157 -6.1433 -1.6305 23 Cl :pz -0.0030 -0.0027 0.9889 0.0138 -0.0160 -0.1398 0.2855 24 Cl :pz -0.0100 -0.0218 -0.0336 -0.2334 0.8110 -0.3426 1.1701 25 Cl :pz 0.0061 0.0149 0.0204 -0.0062 0.0149 0.8817 -2.1225 26 Cl :pz 0.0058 0.0131 0.0320 0.0598 -0.0096 -0.5732 5.0263 27 Cl :pz 0.0023 0.0052 0.0069 0.0489 -0.0907 1.6107 -2.5787 28 Cl :dxx -0.0005 0.0035 0.0008 -0.0100 0.0187 0.0127 0.0606 29 Cl :dyy -0.0005 0.0035 0.0008 -0.0100 0.0187 0.0127 0.0606 30 Cl :dzz -0.0005 0.0011 -0.0012 0.0272 -0.0428 0.0170 -0.0228 31 Cl :dxx 0.0001 -0.0012 -0.0004 0.0182 -0.0237 0.1311 0.0807 32 Cl :dyy 0.0001 -0.0012 -0.0004 0.0182 -0.0237 0.1311 0.0807 33 Cl :dzz -0.0001 0.0053 0.0038 -0.0287 0.0468 -0.0197 0.0510 34 Cl :dxx -0.0000 0.0016 -0.0004 0.0061 -0.0061 0.5721 0.5072 35 Cl :dyy -0.0000 0.0016 -0.0004 0.0061 -0.0061 0.5721 0.5072 36 Cl :dzz -0.0001 0.0012 -0.0016 0.0175 -0.0550 0.2315 0.7565 37 Cl :fxxz -0.0002 -0.0008 -0.0017 0.0022 -0.0032 0.0026 -0.0346 38 Cl :fyyz -0.0002 -0.0008 -0.0017 0.0022 -0.0032 0.0026 -0.0346 39 Cl :fzzz -0.0002 -0.0008 -0.0011 -0.0017 0.0020 0.0125 -0.0095 40 Cl :fxxz -0.0001 -0.0003 -0.0017 -0.0004 -0.0038 0.1650 -0.6794 41 Cl :fyyz -0.0001 -0.0003 -0.0017 -0.0004 -0.0038 0.1650 -0.6794 42 Cl :fzzz -0.0001 -0.0002 -0.0014 -0.0041 0.0054 0.2129 -0.6809 43 Cl :g500 -0.0000 0.0006 0.0001 -0.0018 0.0034 0.0035 0.0149 44 Cl :g500 -0.0001 0.0012 0.0002 -0.0035 0.0068 0.0069 0.0298 45 Cl :g500 -0.0001 0.0005 -0.0002 0.0031 -0.0043 0.0170 0.0114 46 Cl :g500 -0.0000 0.0006 0.0001 -0.0018 0.0034 0.0035 0.0149 47 Cl :g500 -0.0001 0.0005 -0.0002 0.0031 -0.0043 0.0170 0.0114 48 Cl :g500 -0.0000 -0.0001 -0.0005 0.0056 -0.0086 0.0104 -0.0061 Orbital 8 9 10 11 12 13 14 1 H :s -0.1563 0.1887 -0.0000 -0.8422 -0.4678 -1.6790 -0.6004 2 H :s 0.6908 -0.5605 -0.0000 -0.1011 -2.8002 -4.2466 -3.5843 3 H :s 2.2091 -4.3442 -0.0000 7.1169 -17.2640 -3.7026 -25.5742 4 H :s -2.4823 -4.9662 0.0000 0.0641 1.1581 0.7046 -3.7538 5 H :pz -0.0270 -0.1080 -0.0000 -0.5290 0.3328 0.7743 0.2443 6 H :pz 0.3833 0.2515 -0.0000 1.6977 -2.3242 -4.1937 -2.1684 7 H :pz 1.2135 -2.2830 -0.0000 -0.6931 -5.7658 -0.6606 -10.4680 8 H :dxx 0.0049 -0.0013 -0.0021 -0.0090 -0.0050 -0.0169 -0.0041 9 H :dyy 0.0049 -0.0013 0.0021 -0.0090 -0.0050 -0.0169 -0.0041 10 H :dzz 0.0109 -0.0191 0.0000 -0.0245 -0.0346 -0.0477 -0.0502 11 H :dxx 0.0811 -0.0926 0.0058 -0.0866 -0.2397 -0.6395 -0.3133 12 H :dyy 0.0811 -0.0926 -0.0058 -0.0866 -0.2397 -0.6395 -0.3133 13 H :dzz 0.2261 -0.1864 0.0000 -0.3780 -0.6957 -0.8591 -1.0094 14 H :fxxz -0.0060 -0.0301 -0.0008 -0.1892 0.1154 0.2598 0.0919 15 H :fyyz -0.0060 -0.0301 0.0008 -0.1892 0.1154 0.2598 0.0919 16 H :fzzz 0.0010 -0.0512 -0.0000 -0.2193 0.1017 0.2848 0.0486 17 Cl :s 0.0124 0.0080 0.0000 -0.0052 -0.0244 0.0000 0.0213 18 Cl :s 0.2167 0.1352 0.0000 -0.0962 -0.4664 -0.0011 0.4212 19 Cl :s 0.4367 0.0514 0.0000 -0.3621 -1.7311 0.0814 1.6283 20 Cl :s -4.1569 -4.5192 -0.0000 3.3453 7.5151 -0.7486 -13.1811 21 Cl :s -2.2539 3.5085 0.0000 -4.2535 6.3371 6.7666 32.5190 22 Cl :s 16.1252 18.2121 0.0000 -6.0505 -15.6515 -0.7221 21.3914 23 Cl :pz 0.0012 0.4227 -0.0000 0.0381 -0.0436 -0.8244 0.0581 24 Cl :pz -0.2665 1.8812 -0.0000 0.3170 -0.5892 -2.5986 -0.2053 25 Cl :pz 0.0636 -2.7648 0.0000 -0.1304 -0.7711 6.8959 -1.8816 26 Cl :pz 2.2865 3.1520 -0.0000 0.6763 -9.7772 -24.1950 -12.6885 27 Cl :pz -1.1930 -3.9548 0.0000 1.6186 -0.4686 1.8547 -3.3701 28 Cl :dxx -0.0838 -0.1252 -0.0687 0.1126 0.2541 0.0285 -0.1872 29 Cl :dyy -0.0838 -0.1252 0.0687 0.1126 0.2541 0.0285 -0.1872 30 Cl :dzz -0.1925 -0.0271 0.0000 -0.0812 0.1688 -0.0657 -0.3276 31 Cl :dxx -0.5622 -0.6317 -0.0504 0.3603 0.8728 -0.2453 -2.0545 32 Cl :dyy -0.5622 -0.6317 0.0504 0.3603 0.8728 -0.2453 -2.0545 33 Cl :dzz -0.7067 -0.5145 -0.0000 0.9235 1.8554 0.7163 -0.6548 34 Cl :dxx -2.3733 -2.3894 -0.4882 1.2342 3.7233 -0.2518 -3.3646 35 Cl :dyy -2.3733 -2.3894 0.4882 1.2342 3.7233 -0.2518 -3.3646 36 Cl :dzz -3.0019 -1.0376 0.0000 -0.5970 7.1421 2.4813 1.5290 37 Cl :fxxz -0.0084 -0.0219 -0.0007 0.0281 -0.0026 0.0811 -0.0016 38 Cl :fyyz -0.0084 -0.0219 0.0007 0.0281 -0.0026 0.0811 -0.0016 39 Cl :fzzz 0.0201 -0.0267 -0.0000 -0.0206 -0.0767 0.0094 -0.1000 40 Cl :fxxz -0.1036 -0.6452 0.0114 0.0562 0.1460 2.5379 -0.0560 41 Cl :fyyz -0.1036 -0.6452 -0.0114 0.0562 0.1460 2.5379 -0.0560 42 Cl :fzzz -0.0012 -0.7824 0.0000 0.2799 -0.3933 1.9485 -0.6732 43 Cl :g500 -0.0254 -0.0305 0.0081 0.0258 0.0659 0.0040 -0.0610 44 Cl :g500 -0.0508 -0.0611 -0.0000 0.0517 0.1317 0.0079 -0.1220 45 Cl :g500 -0.0634 -0.0660 0.0057 0.0106 0.0876 -0.0296 -0.1928 46 Cl :g500 -0.0254 -0.0305 -0.0081 0.0258 0.0659 0.0040 -0.0610 47 Cl :g500 -0.0634 -0.0660 -0.0057 0.0106 0.0876 -0.0296 -0.1928 48 Cl :g500 -0.0485 -0.0270 0.0000 -0.0351 0.0712 0.0278 -0.0800 Orbital 15 11 H :dxx -0.0433 12 H :dyy 0.0433 28 Cl :dxx -0.4542 29 Cl :dyy 0.4542 31 Cl :dxx 0.7910 32 Cl :dyy -0.7910 34 Cl :dxx 0.5200 35 Cl :dyy -0.5200 40 Cl :fxxz 0.0272 41 Cl :fyyz -0.0272 43 Cl :g500 -0.1476 45 Cl :g500 -0.1451 46 Cl :g500 0.1476 47 Cl :g500 0.1451 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0002 -0.0103 -0.0974 -0.3721 -0.5298 0.1895 -0.8624 2 H :px -0.0005 0.0040 0.4025 1.2699 1.7480 -0.9648 3.2433 3 H :px -0.0001 -0.0268 -0.0407 -0.8935 -3.6238 -0.9990 -0.3103 4 H :dxz 0.0001 -0.0020 0.0005 -0.0046 0.0111 -0.0037 -0.0002 5 H :dxz -0.0003 -0.0030 0.0808 -0.0719 -0.5091 -0.4488 0.0053 6 H :fxxx 0.0000 -0.0017 -0.0357 -0.1375 -0.1993 0.0714 -0.3333 7 H :fxyy 0.0000 -0.0017 -0.0357 -0.1375 -0.1993 0.0714 -0.3333 8 H :fxzz 0.0000 -0.0023 -0.0306 -0.1467 -0.2464 0.0382 -0.3310 9 Cl :px 0.9941 0.0072 -1.1355 0.1999 0.0680 3.0789 0.2442 10 Cl :px -0.0210 -0.9511 -4.3875 0.7732 0.3838 9.8547 0.7592 11 Cl :px 0.0114 -0.0205 5.0793 -0.8148 -0.0327 -15.3130 -1.3240 12 Cl :px 0.0122 0.0287 -8.4687 1.4085 1.2894 27.0085 2.1543 13 Cl :px 0.0043 -0.0236 3.2178 -0.1642 0.5385 -4.6031 -0.2848 14 Cl :dxz -0.0028 0.0123 0.0271 0.1667 -0.0627 -0.0155 -0.7534 15 Cl :dxz 0.0073 -0.0122 -0.0106 -0.0829 -0.4048 -0.2057 1.3006 16 Cl :dxz -0.0002 0.0092 0.0177 0.5185 -2.1047 -0.6579 1.0938 17 Cl :fxxx -0.0006 0.0006 0.0207 -0.0005 0.0032 -0.0777 -0.0101 18 Cl :fxyy -0.0006 0.0006 0.0207 -0.0005 0.0032 -0.0777 -0.0101 19 Cl :fxzz -0.0003 -0.0018 0.0039 0.0055 0.0463 -0.0203 0.0090 20 Cl :fxxx -0.0003 -0.0031 1.1243 -0.1689 -0.0321 -3.6112 -0.3280 21 Cl :fxyy -0.0003 -0.0031 1.1243 -0.1689 -0.0321 -3.6112 -0.3280 22 Cl :fxzz -0.0003 -0.0073 1.0817 -0.1402 0.3129 -3.3620 -0.3058 23 Cl :g500 -0.0007 0.0020 0.0076 0.0099 0.0388 0.0063 -0.2378 24 Cl :g500 -0.0007 0.0020 0.0076 0.0099 0.0388 0.0063 -0.2378 25 Cl :g500 -0.0008 0.0023 0.0195 0.0035 -0.0238 -0.0509 -0.2399 Orbital 8 9 10 11 12 1 H :px -0.0000 0.3787 -1.9696 -1.1058 -1.5560 2 H :px 0.0000 -2.0479 7.5153 4.1943 7.4833 3 H :px -0.0000 -3.3782 -1.5984 -1.1701 3.0163 4 H :dxz -0.0000 0.0006 0.0225 0.0069 -0.0930 5 H :dxz 0.0000 -1.2352 -0.5388 -0.3369 3.4537 6 H :fxxx 0.0012 0.1238 -0.7327 -0.4075 -0.5434 7 H :fxyy -0.0036 0.1238 -0.7327 -0.4075 -0.5434 8 H :fxzz -0.0000 0.0323 -0.7979 -0.4420 -0.3689 9 Cl :px 0.0000 -0.2373 -0.3136 1.0152 1.4322 10 Cl :px 0.0000 -0.8932 -1.6746 4.5372 4.6633 11 Cl :px -0.0000 0.4009 4.2478 -10.9482 -5.9503 12 Cl :px -0.0000 3.4423 -11.7343 29.3689 2.0313 13 Cl :px -0.0000 0.5060 1.2612 -2.4641 -1.5751 14 Cl :dxz 0.0000 0.1963 0.4601 0.2840 0.4998 15 Cl :dxz -0.0000 -0.9432 -1.0511 -0.6683 1.1338 16 Cl :dxz -0.0000 -2.3390 -0.2008 -0.2953 1.8067 17 Cl :fxxx 0.0216 -0.0111 0.0543 -0.1819 -0.0238 18 Cl :fxyy -0.0648 -0.0111 0.0543 -0.1819 -0.0238 19 Cl :fxzz 0.0000 0.0792 0.2119 -0.0835 -0.1292 20 Cl :fxxx -0.2169 -0.3889 1.7132 -3.9366 -0.6010 21 Cl :fxyy 0.6507 -0.3889 1.7132 -3.9366 -0.6010 22 Cl :fxzz -0.0000 1.3658 1.1822 -4.1320 -2.3044 23 Cl :g500 0.0015 0.0888 0.1638 0.1039 0.1126 24 Cl :g500 -0.0044 0.0888 0.1638 0.1039 0.1126 25 Cl :g500 0.0000 -0.0688 0.1166 0.0701 0.3188 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0002 -0.0103 -0.0974 -0.3721 -0.5298 0.1895 -0.8624 2 H :py -0.0005 0.0040 0.4025 1.2699 1.7480 -0.9648 3.2433 3 H :py -0.0001 -0.0268 -0.0407 -0.8935 -3.6238 -0.9990 -0.3103 4 H :dyz 0.0001 -0.0020 0.0005 -0.0046 0.0111 -0.0037 -0.0002 5 H :dyz -0.0003 -0.0030 0.0808 -0.0719 -0.5091 -0.4488 0.0053 6 H :fxxy 0.0000 -0.0017 -0.0357 -0.1375 -0.1993 0.0714 -0.3333 7 H :fyyy 0.0000 -0.0017 -0.0357 -0.1375 -0.1993 0.0714 -0.3333 8 H :fyzz 0.0000 -0.0023 -0.0306 -0.1467 -0.2464 0.0382 -0.3310 9 Cl :py 0.9941 0.0072 -1.1355 0.1999 0.0680 3.0789 0.2442 10 Cl :py -0.0210 -0.9511 -4.3875 0.7732 0.3838 9.8547 0.7592 11 Cl :py 0.0114 -0.0205 5.0793 -0.8148 -0.0327 -15.3130 -1.3240 12 Cl :py 0.0122 0.0287 -8.4687 1.4085 1.2894 27.0085 2.1543 13 Cl :py 0.0043 -0.0236 3.2178 -0.1642 0.5385 -4.6031 -0.2848 14 Cl :dyz -0.0028 0.0123 0.0271 0.1667 -0.0627 -0.0155 -0.7534 15 Cl :dyz 0.0073 -0.0122 -0.0106 -0.0829 -0.4048 -0.2057 1.3006 16 Cl :dyz -0.0002 0.0092 0.0177 0.5185 -2.1047 -0.6579 1.0938 17 Cl :fxxy -0.0006 0.0006 0.0207 -0.0005 0.0032 -0.0777 -0.0101 18 Cl :fyyy -0.0006 0.0006 0.0207 -0.0005 0.0032 -0.0777 -0.0101 19 Cl :fyzz -0.0003 -0.0018 0.0039 0.0055 0.0463 -0.0203 0.0090 20 Cl :fxxy -0.0003 -0.0031 1.1243 -0.1689 -0.0321 -3.6112 -0.3280 21 Cl :fyyy -0.0003 -0.0031 1.1243 -0.1689 -0.0321 -3.6112 -0.3280 22 Cl :fyzz -0.0003 -0.0073 1.0817 -0.1402 0.3129 -3.3620 -0.3058 23 Cl :g500 -0.0007 0.0020 0.0076 0.0099 0.0388 0.0063 -0.2378 24 Cl :g500 -0.0007 0.0020 0.0076 0.0099 0.0388 0.0063 -0.2378 25 Cl :g500 -0.0008 0.0023 0.0195 0.0035 -0.0238 -0.0509 -0.2399 Orbital 8 9 10 11 12 1 H :py -0.0000 0.3787 -1.9696 -1.1058 -1.5560 2 H :py 0.0000 -2.0479 7.5153 4.1943 7.4833 3 H :py -0.0000 -3.3782 -1.5984 -1.1701 3.0163 4 H :dyz -0.0000 0.0006 0.0225 0.0069 -0.0930 5 H :dyz 0.0000 -1.2352 -0.5388 -0.3369 3.4537 6 H :fxxy -0.0036 0.1238 -0.7327 -0.4075 -0.5434 7 H :fyyy 0.0012 0.1238 -0.7327 -0.4075 -0.5434 8 H :fyzz -0.0000 0.0323 -0.7979 -0.4420 -0.3689 9 Cl :py 0.0000 -0.2373 -0.3136 1.0152 1.4322 10 Cl :py 0.0000 -0.8932 -1.6746 4.5372 4.6633 11 Cl :py -0.0000 0.4009 4.2478 -10.9482 -5.9503 12 Cl :py -0.0000 3.4423 -11.7343 29.3689 2.0313 13 Cl :py -0.0000 0.5060 1.2612 -2.4641 -1.5751 14 Cl :dyz -0.0000 0.1963 0.4601 0.2840 0.4998 15 Cl :dyz 0.0000 -0.9432 -1.0511 -0.6683 1.1338 16 Cl :dyz -0.0000 -2.3390 -0.2008 -0.2953 1.8067 17 Cl :fxxy -0.0648 -0.0111 0.0543 -0.1819 -0.0238 18 Cl :fyyy 0.0216 -0.0111 0.0543 -0.1819 -0.0238 19 Cl :fyzz 0.0000 0.0792 0.2119 -0.0835 -0.1292 20 Cl :fxxy 0.6507 -0.3889 1.7132 -3.9366 -0.6010 21 Cl :fyyy -0.2169 -0.3889 1.7132 -3.9366 -0.6010 22 Cl :fyzz -0.0000 1.3658 1.1822 -4.1320 -2.3044 23 Cl :g500 -0.0044 0.0888 0.1638 0.1039 0.1126 24 Cl :g500 0.0015 0.0888 0.1638 0.1039 0.1126 25 Cl :g500 -0.0000 -0.0688 0.1166 0.0701 0.3188 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy 0.0043 0.0125 0.0148 0.1536 0.0000 -0.0083 -0.0626 2 H :dxy -0.0115 -0.0866 -0.0346 -1.5566 0.0000 0.0078 -0.0401 3 H :fxyz 0.0015 0.0019 0.0237 -0.0510 0.0000 -0.0164 -0.1122 4 Cl :dxy 0.1373 -0.9085 0.1024 0.1690 0.0000 -0.3714 0.0305 5 Cl :dxy 0.1008 1.5820 -0.1735 -0.2419 -0.0000 -2.4631 0.1043 6 Cl :dxy 0.9763 1.0400 -0.0746 0.3276 0.0000 -0.6104 0.0167 7 Cl :fxyz 0.0013 -0.0001 -0.0947 0.0232 0.0000 0.0412 1.2009 8 Cl :fxyz -0.0228 0.0544 1.0365 -0.9118 -0.0000 -0.0206 -0.7108 9 Cl :g500 -0.0162 -0.2952 0.0327 0.0519 -0.2887 0.4422 -0.0180 10 Cl :g500 -0.0162 -0.2952 0.0327 0.0519 0.2887 0.4422 -0.0180 11 Cl :g500 -0.0114 -0.2903 0.0165 0.0998 0.0000 0.3298 0.0265 Orbital 8 9 10 1 H :dxy 0.0348 -0.0337 -1.2733 2 H :dxy -1.0346 1.1165 0.7267 3 H :fxyz -0.1148 1.4815 -0.0194 4 Cl :dxy -0.0161 -0.3482 0.7681 5 Cl :dxy -0.4180 0.6546 -2.6996 6 Cl :dxy 0.1184 -0.0740 -0.1215 7 Cl :fxyz -0.0086 0.7458 -0.2198 8 Cl :fxyz -0.5870 0.4241 0.2558 9 Cl :g500 -0.0416 -0.0514 0.2618 10 Cl :g500 -0.0416 -0.0514 0.2618 11 Cl :g500 0.9315 -0.6934 0.3666 Total CPU time used in SIRIUS : 1.43 seconds Total wall time used in SIRIUS : 0.38 seconds Date and time (Linux) : Thu Jan 23 08:22:05 2020 Host name : nazare034.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8229 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5640 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0340 Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0272 Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0272 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 : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster MP2 energy : -460.2153958482291500 Iter. 1: Coupled cluster CC2 energy : -460.2153715206957827 Iter. 2: Coupled cluster CC2 energy : -460.2158697721002341 Iter. 3: Coupled cluster CC2 energy : -460.2159280248247910 Iter. 4: Coupled cluster CC2 energy : -460.2159223348352270 Iter. 5: Coupled cluster CC2 energy : -460.2159220858045501 Iter. 6: Coupled cluster CC2 energy : -460.2159222859438046 Iter. 7: Coupled cluster CC2 energy : -460.2159222655093345 Iter. 8: Coupled cluster CC2 energy : -460.2159222631805164 CC2 energy converged to within 0.10D-07 is -460.215922263181 Final 2-norm of the CC vector function: 6.20110565D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9924789756 Total MP2 energy: -460.2153958482 Total CC2 energy: -460.2159222632 +--------------------------------------------+ ! 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: 21356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no. 44 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5222851099 14.2121007915 2 0.5471503536 14.8887184920 3 0.5686150074 15.4728014326 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.693637153323607 @@ 1 2 -459.668771909597808 @@ 1 3 -459.647307255828537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6414 % Double Excitation Contribution : 2.3586 % ||T1||/||T2|| : 6.4341 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 | 87 | | -0.695599 | | 3 3 | 1 1 | 110 | | 0.695599 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.047886 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197627 Printed all double excitations greater than 0.030715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4041 % Double Excitation Contribution : 3.5959 % ||T1||/||T2|| : 5.1778 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 | 44 | | 0.919813 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.044625 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.054975 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.054975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9242 Printed all single excitations greater than 0.196371 Printed all double excitations greater than 0.037926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7702 % Double Excitation Contribution : 3.2298 % ||T1||/||T2|| : 5.4737 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 | 44 | | 0.217956 | | 1 1 | 2 2 | 45 | | -0.276001 | | 2 2 | 1 1 | 87 | | 0.640733 | | 3 3 | 1 1 | 110 | | 0.640733 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.047385 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.073145 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196744 Printed all double excitations greater than 0.035943 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no. 44 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4886570852 13.2970356929 2 0.5066759623 13.7873542811 3 0.5101291354 13.8813198990 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.727265177957349 @@ 1 2 -459.709246300842608 @@ 1 3 -459.705793127818538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4181 % Double Excitation Contribution (+/-): 0.2337 % / 0.3482 % ||T1||/||T2|| : 13.0708 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 | 87 | | 0.668630 | | 3 3 | 1 1 | 110 | | 0.668630 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.199417 Printed all double excitations greater than 0.015257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4083 % Double Excitation Contribution (+/-): 0.1890 % / 0.4027 % ||T1||/||T2|| : 12.9620 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 | 44 | | 0.225369 | | 1 1 | 3 2 | 46 | | -0.220186 | | 2 2 | 2 1 | 88 | | -0.624558 | | 3 3 | 2 1 | 111 | | -0.624558 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.004828 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.003736 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.003104 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.007752 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.003238 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.005155 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.005034 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.005164 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.003491 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.008246 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (+) 3833 | -0.004801 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.003801 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.005827 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.004447 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.003818 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.003859 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | 0.005846 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.005513 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.004751 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003720 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.004153 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (+) 3875 | -0.003089 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.004023 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.005419 | | 2 1 2 1 | 7 4 1 2 | 93 47 | (-) 4325 | -0.003571 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.004494 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | 0.004362 | | 2 1 2 1 | 2 8 1 2 | 88 51 | (+) 3879 | 0.003347 | | 2 1 2 1 | 2 11 1 2 | 88 54 | (+) 3882 | -0.003171 | | 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | 0.003738 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.007752 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.003238 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.005155 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.005034 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.005164 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.003491 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.008246 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (+) 6110 | 0.004801 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.003801 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.005827 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.004447 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.003818 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.003859 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | 0.005846 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.005513 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.004751 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003720 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.004153 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (+) 6152 | -0.003089 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.004023 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.005419 | | 3 1 3 1 | 7 4 1 2 | 116 47 | (-) 6717 | -0.003571 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.004494 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | 0.004362 | | 3 1 3 1 | 2 8 1 2 | 111 51 | (+) 6156 | 0.003347 | | 3 1 3 1 | 2 11 1 2 | 111 54 | (+) 6159 | 0.003171 | | 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | 0.003738 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.009496 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.004804 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.006813 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.005075 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.006922 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | -0.004230 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.005075 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.006922 | | 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | 0.003789 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.006802 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | -0.003087 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.003903 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | -0.004525 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.006802 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | -0.003087 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.003903 | | 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003158 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | -0.004230 | | 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003158 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | -0.004525 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.009496 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.004804 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.003694 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | 0.004896 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.003900 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.003391 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | -0.003923 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.004810 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.003213 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.011091 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.005236 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.003522 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.003446 | | 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.005613 | | 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.003190 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.006638 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004801 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.011091 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.005236 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.003522 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.005613 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (+) 12989 | 0.003171 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.006638 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.003953 | | 1 1 2 2 | 11 5 1 1 | 57 51 | (-) 10425 | -0.003511 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.003953 | | 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.009785 | | 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003221 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.009785 | | 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003221 | | 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | 0.003511 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.003694 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | 0.004896 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.003900 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.003391 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004801 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.011091 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.005236 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.003522 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.005613 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (+) 15029 | 0.003171 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.006638 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | -0.003923 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.004810 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.003213 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.011091 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.005236 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.003522 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.003446 | | 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.005613 | | 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.003190 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.006638 | | 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | 0.003511 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.003953 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.003953 | | 1 1 3 3 | 11 5 1 1 | 68 62 | (-) 16168 | -0.003511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.003077 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2350 % Double Excitation Contribution (+/-): 0.1903 % / 0.5747 % ||T1||/||T2|| : 11.3894 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 | 87 | | 0.699383 | | 3 3 | 1 1 | 110 | | -0.699383 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.036422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017493 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3696398913 10.0584131018 2 0.4423342264 12.0365265827 3 0.4914550152 13.3731712417 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.846282371869563 @@ 2 2 -459.773588036820797 @@ 2 3 -459.724467247936616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8819 % Double Excitation Contribution : 3.1181 % ||T1||/||T2|| : 5.5741 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 | 47 | | 0.961353 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.073154 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.056754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.196857 Printed all double excitations greater than 0.035316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4121 % Double Excitation Contribution : 2.5879 % ||T1||/||T2|| : 6.1353 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 | 48 | | 0.667759 | | 1 2 | 3 1 | 49 | | 0.662873 | | 1 2 | 4 1 | 50 | | -0.204354 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.033401 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.038442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.197395 Printed all double excitations greater than 0.032174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9773 % Double Excitation Contribution : 3.0227 % ||T1||/||T2|| : 5.6642 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 | 48 | | 0.699871 | | 1 2 | 3 1 | 49 | | -0.673232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.044216 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.050421 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.041707 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.053363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196954 Printed all double excitations greater than 0.034772 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3578642034 9.7379803340 2 0.4063487455 11.0573118380 3 0.4823883816 13.1264555896 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.858058059770656 @@ 2 2 -459.809573517645163 @@ 2 3 -459.733533881598703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0717 % Double Excitation Contribution (+/-): 0.2539 % / 0.6743 % ||T1||/||T2|| : 10.3310 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 | 47 | | 0.941898 | | 1 2 | 4 1 | 50 | | 0.251284 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.030531 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.022047 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.026979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3709 % Double Excitation Contribution (+/-): 0.1542 % / 0.4749 % ||T1||/||T2|| : 12.5677 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 | 47 | | 0.205466 | | 1 2 | 2 1 | 48 | | 0.551561 | | 1 2 | 3 1 | 49 | | 0.740129 | | 1 2 | 4 1 | 50 | | -0.231115 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.003857 | | 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.004633 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.005722 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.005301 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.003803 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.005252 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.004990 | | 2 1 1 1 | 13 20 1 2 | 13 63 | (-) 6213 | -0.003298 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.008222 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.010795 | | 2 1 1 1 | 16 21 1 2 | 16 64 | (+) 6316 | -0.003227 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.004446 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.005638 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | 0.006260 | | 2 1 1 1 | 16 21 2 2 | 39 64 | (-) 6339 | 0.003551 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | 0.006279 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.003681 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.004452 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.011808 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.007191 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.005134 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.003860 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.004135 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | 0.005975 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.011400 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | -0.004227 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | -0.004133 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.003608 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.004539 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.008119 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.005762 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.010879 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.004566 | | 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | -0.004647 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.006916 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.003856 | | 2 1 1 1 | 11 25 1 2 | 11 68 | (+) 6711 | 0.003261 | | 2 1 1 1 | 12 25 1 2 | 12 68 | (+) 6712 | -0.004117 | | 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.003276 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.004170 | | 2 1 1 1 | 19 26 1 2 | 19 69 | (-) 6819 | 0.003602 | | 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | -0.004702 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.004384 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (-) 6842 | 0.003829 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | 0.004964 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | -0.004214 | | 2 1 1 1 | 9 27 1 2 | 9 70 | (-) 6909 | 0.003933 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.005241 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.003929 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | -0.006038 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | 0.003806 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.004608 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006046 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.006761 | | 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.003535 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.003542 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | -0.004057 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.006694 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005249 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.008615 | | 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | 0.003502 | | 1 1 2 1 | 11 33 1 1 | 57 33 | (+) 3257 | -0.003459 | | 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | -0.004405 | | 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | 0.004373 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.003874 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.005151 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.007182 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.004818 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.003633 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.005496 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.008245 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.004612 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.005652 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.003363 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.004087 | | 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | -0.004821 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.006114 | | 1 1 2 1 | 7 20 1 2 | 53 63 | (-) 6253 | -0.003795 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.006364 | | 1 1 2 1 | 14 20 1 2 | 60 63 | (-) 6260 | 0.003257 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.006655 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.008241 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.004902 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.005637 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.003644 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004537 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.003996 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.006658 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.003860 | | 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | -0.004211 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.003437 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004336 | | 1 1 2 1 | 5 27 1 2 | 51 70 | (-) 6951 | 0.003234 | | 1 1 2 1 | 28 27 1 2 | 74 70 | (+) 6974 | -0.003465 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.005962 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.004340 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.005447 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.013026 | | 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.005180 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.005556 | | 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | -0.003291 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.004577 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.003856 | | 2 3 1 3 | 13 10 2 1 | 36 119 | (+) 11836 | -0.003261 | | 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | -0.003479 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (+) 11837 | 0.004117 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | 0.005201 | | 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | -0.003738 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.003608 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.004539 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.008119 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.005762 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.010879 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.004340 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.005447 | | 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | 0.004647 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.006916 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.003334 | | 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | -0.003928 | | 4 3 1 1 | 1 14 2 2 | 12 37 | (-) 15660 | -0.003515 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | -0.005075 | | 4 3 1 1 | 6 20 1 2 | 6 43 | (-) 16062 | 0.003580 | | 3 3 2 1 | 13 12 1 2 | 35 35 | (-) 15547 | 0.003213 | | 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | 0.004667 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.003860 | | 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | -0.004441 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.004566 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.003681 | | 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | 0.004014 | | 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | -0.004085 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | -0.003183 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.003860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.003173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1023 % Double Excitation Contribution (+/-): 0.2359 % / 0.6617 % ||T1||/||T2|| : 10.5070 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 | 48 | | 0.783599 | | 1 2 | 3 1 | 49 | | -0.586089 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.021030 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.023648 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.027813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018949 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3696398913 10.0584131018 2 0.4423342264 12.0365265827 3 0.4914550152 13.3731712417 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.846282371869563 @@ 3 2 -459.773588036820797 @@ 3 3 -459.724467247936616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8819 % Double Excitation Contribution : 3.1181 % ||T1||/||T2|| : 5.5741 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 | 58 | | 0.961353 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.056754 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.073154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.196857 Printed all double excitations greater than 0.035316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4121 % Double Excitation Contribution : 2.5879 % ||T1||/||T2|| : 6.1353 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 | 59 | | 0.667759 | | 1 3 | 3 1 | 60 | | 0.662873 | | 1 3 | 4 1 | 61 | | -0.204354 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.038442 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.033401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.197395 Printed all double excitations greater than 0.032174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9773 % Double Excitation Contribution : 3.0227 % ||T1||/||T2|| : 5.6642 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 | 59 | | 0.699871 | | 1 3 | 3 1 | 60 | | -0.673232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.041707 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.044216 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.053363 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.050421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196954 Printed all double excitations greater than 0.034772 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3578642034 9.7379803340 2 0.4063487455 11.0573118380 3 0.4823883816 13.1264555896 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.858058059770599 @@ 3 2 -459.809573517645106 @@ 3 3 -459.733533881598703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0717 % Double Excitation Contribution (+/-): 0.2539 % / 0.6743 % ||T1||/||T2|| : 10.3310 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 | 58 | | 0.941898 | | 1 3 | 4 1 | 61 | | 0.251284 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.026979 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.030531 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.022047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3709 % Double Excitation Contribution (+/-): 0.1542 % / 0.4749 % ||T1||/||T2|| : 12.5677 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 | 58 | | 0.205466 | | 1 3 | 2 1 | 59 | | 0.551561 | | 1 3 | 3 1 | 60 | | 0.740129 | | 1 3 | 4 1 | 61 | | -0.231115 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.003857 | | 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.004633 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.005722 | | 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.004647 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.006916 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.004340 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.005447 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.008245 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.005652 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.004087 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.007182 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.004818 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.003633 | | 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | -0.004821 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.006114 | | 3 1 1 1 | 5 35 1 2 | 5 78 | (-) 7705 | -0.003795 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.006364 | | 3 1 1 1 | 12 35 1 2 | 12 78 | (-) 7712 | 0.003257 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.010795 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.005638 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.006655 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.008241 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.004902 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.005637 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.003644 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.004577 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.005134 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.003860 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.004135 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.003437 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004336 | | 3 1 1 1 | 3 42 2 2 | 26 85 | (-) 8426 | 0.003234 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.006761 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.005252 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.003608 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.004539 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.008119 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.005762 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.010879 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.004566 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.003542 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | -0.004057 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.006694 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005249 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.008615 | | 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | 0.003502 | | 1 1 3 1 | 23 33 1 1 | 80 33 | (+) 3280 | -0.003459 | | 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | -0.004405 | | 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | 0.004373 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.003874 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.005151 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.003608 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.004539 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.008119 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.005762 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.010879 | | 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | -0.003479 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | 0.005201 | | 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | -0.003738 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.005301 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.003803 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.004990 | | 1 1 3 1 | 8 34 1 2 | 65 77 | (-) 7665 | -0.003298 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.013026 | | 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.005180 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.005556 | | 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | -0.003291 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | 0.006260 | | 1 1 3 1 | 34 35 1 2 | 91 78 | (-) 7791 | 0.003551 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | 0.006279 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.003681 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.004452 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.011400 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.006658 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.003860 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.011808 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.007191 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | -0.004227 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | -0.004133 | | 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | 0.004647 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.006916 | | 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | 0.004211 | | 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.003276 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.004170 | | 1 1 3 1 | 14 40 1 2 | 71 83 | (-) 8271 | 0.003829 | | 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | -0.004214 | | 1 1 3 1 | 37 40 1 2 | 94 83 | (-) 8294 | 0.003602 | | 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | -0.004702 | | 1 1 3 1 | 4 41 1 2 | 61 84 | (-) 8361 | 0.003933 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.005241 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.003929 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | -0.006038 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | 0.003806 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.004608 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.005962 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.004340 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.005447 | | 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | -0.003535 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.004566 | | 4 2 1 1 | 10 13 1 2 | 10 36 | (+) 15590 | 0.003261 | | 3 2 2 1 | 20 14 1 2 | 42 37 | (+) 15690 | -0.004117 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.003860 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.003681 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.003856 | | 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | -0.003928 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.003363 | | 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.004446 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.003996 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.003860 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.004612 | | 3 1 2 2 | 5 23 1 1 | 27 69 | (+) 17851 | 0.003261 | | 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | -0.004014 | | 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | -0.004964 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006046 | | 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | 0.004667 | | 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | -0.004085 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | 0.003183 | | 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | -0.004441 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.005496 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.008222 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | -0.005975 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.003856 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.003334 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.004384 | | 2 1 3 2 | 20 21 1 1 | 65 67 | (+) 17753 | 0.003465 | | 2 1 3 2 | 21 23 1 1 | 66 69 | (-) 17890 | 0.003213 | | 2 1 3 2 | 11 24 1 1 | 56 70 | (+) 17948 | 0.003227 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004537 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (-) 17949 | -0.003515 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (+) 17951 | -0.004117 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | 0.005075 | | 2 1 3 2 | 6 30 1 1 | 51 76 | (-) 18351 | -0.003580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.003173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1023 % Double Excitation Contribution (+/-): 0.2359 % / 0.6617 % ||T1||/||T2|| : 10.5070 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 | 59 | | 0.783599 | | 1 3 | 3 1 | 60 | | -0.586089 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.023648 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.027813 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.021030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018949 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5222853700 14.2121078693 2 0.5259640972 14.3122111303 3 0.5684372079 15.4679632626 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.693636893218866 @@ 4 2 -459.689958165954124 @@ 4 3 -459.647485055311734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1341 % Double Excitation Contribution : 2.8659 % ||T1||/||T2|| : 5.8218 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 | 46 | | 0.693790 | | 3 2 | 1 1 | 23 | | 0.693789 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.044904 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050608 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.044904 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197113 Printed all double excitations greater than 0.033858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2791 % Double Excitation Contribution : 2.7209 % ||T1||/||T2|| : 5.9794 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 | 46 | | -0.694012 | | 3 2 | 1 1 | 23 | | 0.694014 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.042325 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.042325 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.042325 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.042325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197260 Printed all double excitations greater than 0.032990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6187 % Double Excitation Contribution : 2.3813 % ||T1||/||T2|| : 6.4026 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 | 47 | | -0.693770 | | 3 2 | 2 1 | 24 | | 0.693742 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007415 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007415 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010005 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.009320 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010005 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.009321 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.007666 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.009263 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.011826 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.025822 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.012148 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.008545 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.008248 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.015267 | | 4 2 2 1 | 8 2 1 2 | 54 25 | 2454 | 0.006293 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.015818 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.025823 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.012148 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.015266 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.015818 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.025823 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.015269 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.012149 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.015818 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.007667 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.008546 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.009264 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.008248 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.011827 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.025823 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.015268 | | 3 1 1 2 | 2 19 2 1 | 25 65 | 6425 | -0.006294 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.012149 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.015818 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.007164 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.013130 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.007164 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.007164 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.013131 | | 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | -0.007770 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.013131 | | 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | 0.007770 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.007770 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.007769 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.007164 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.013132 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.013487 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.007732 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.007811 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.008298 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.014370 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | -0.006467 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.009660 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.010620 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.011927 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.016750 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008380 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.010804 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.008189 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.012858 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.008345 | | 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | -0.007486 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.013488 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.007731 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.009141 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.008907 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.007666 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.009139 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.008348 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.007390 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.008907 | | 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | -0.006927 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.012858 | | 3 1 2 1 | 22 13 1 2 | 44 56 | 13784 | 0.007301 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.009138 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.008907 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.006287 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.013030 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.013487 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.007838 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.007731 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.023132 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | -0.006468 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.011135 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.011310 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.012858 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.011125 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.009482 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.007281 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.012858 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.011654 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.007667 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.006288 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.008349 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.007391 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.008907 | | 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | 0.006927 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.011654 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.013031 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.013488 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.007838 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.007732 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.014370 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | 0.006469 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.009661 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.012858 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.016752 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.010804 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.008190 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.012858 | | 3 2 2 2 | 21 15 1 1 | 43 101 | 16843 | -0.007301 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.007811 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.009140 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.023131 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | 0.006468 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.011136 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.011311 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.012858 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.008299 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.010621 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.011927 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.011127 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008380 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.009482 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.007281 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.012858 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.008345 | | 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | 0.007486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197604 Printed all double excitations greater than 0.006173 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5101294785 13.8813292371 2 0.5271255978 14.3438171692 3 0.5415212840 14.7355437181 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.705792784650782 @@ 4 2 -459.688796665361679 @@ 4 3 -459.674400979131690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2350 % Double Excitation Contribution (+/-): 0.1903 % / 0.5746 % ||T1||/||T2|| : 11.3895 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 | 46 | | 0.699382 | | 3 2 | 1 1 | 23 | | 0.699383 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.019623 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.019623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1231 % Double Excitation Contribution (+/-): 0.1979 % / 0.6790 % ||T1||/||T2|| : 10.6317 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 | 46 | | -0.700804 | | 3 2 | 1 1 | 23 | | 0.700804 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024294 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4347 % Double Excitation Contribution (+/-): 0.1287 % / 0.4365 % ||T1||/||T2|| : 13.2630 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 | 47 | | 0.695565 | | 3 2 | 2 1 | 24 | | 0.695593 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003644 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003644 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.004923 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004558 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.004923 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004557 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.003424 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004198 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.007055 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.004296 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.004818 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.004209 | | 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | 0.003089 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.004807 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.012041 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.005886 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.003846 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.006560 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.007160 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.004807 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.012041 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.003847 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.006560 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.005885 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.007161 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.003424 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004199 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.007055 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.004819 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.004209 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.004295 | | 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | 0.003089 | | 4 1 2 2 | 8 1 1 1 | 54 47 | (-) 4654 | -0.003404 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005102 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004928 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | -0.003710 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.003330 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.003614 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | -0.003711 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | -0.006452 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.003844 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | 0.006658 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | -0.006452 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004842 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (+) 6750 | -0.003534 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.003842 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003668 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003669 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004927 | | 1 1 3 2 | 33 19 1 1 | 90 65 | (-) 6490 | 0.003404 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005101 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.003750 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.006367 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.006893 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004265 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.004016 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.004690 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004057 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.005061 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | 0.003708 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.005728 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006569 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.003521 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004095 | | 4 1 1 1 | 4 9 2 2 | 15 52 | (+) 13483 | 0.003209 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005360 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004084 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (+) 13742 | 0.003211 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004109 | | 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | 0.003691 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006001 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003479 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.003707 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.004113 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.004492 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.004108 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | -0.003952 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.003593 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (+) 13090 | -0.003266 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.004403 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.003411 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.006364 | | 3 1 2 1 | 2 4 1 2 | 24 47 | (+) 13152 | -0.003052 | | 3 1 2 1 | 22 13 1 2 | 44 56 | (-) 13784 | -0.003324 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.003080 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.006356 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.005857 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.006664 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.003825 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.003844 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.011486 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.003987 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.005236 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004395 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005086 | | 2 1 3 1 | 6 9 1 2 | 51 52 | (-) 13519 | -0.003819 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004472 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.003707 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.003081 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.004108 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | -0.003952 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.003594 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (+) 16126 | 0.003266 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.004402 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.003410 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (+) 16820 | 0.003052 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004471 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.006357 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.005857 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.006664 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.003824 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.003843 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005998 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.006889 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.004691 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.006364 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004265 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006570 | | 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.004016 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003480 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005361 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004083 | | 3 2 2 2 | 21 15 1 1 | 43 101 | (-) 16843 | -0.003323 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.003749 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.006366 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.004113 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.004492 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.011480 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.003987 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.005236 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004395 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004058 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.005061 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | 0.003708 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.005728 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005087 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.003521 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004095 | | 2 2 3 2 | 14 10 1 1 | 59 96 | (+) 16519 | 0.003208 | | 2 2 3 2 | 5 11 1 1 | 50 97 | (-) 16578 | -0.003819 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (+) 16778 | 0.003211 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004108 | | 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | 0.003690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.003007 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -460.2159222631805164 Iter. 1: Coupled cluster CCSD energy : -460.2294466083699263 Iter. 2: Coupled cluster CCSD energy : -460.2335318628743153 Iter. 3: Coupled cluster CCSD energy : -460.2335466469731386 Iter. 4: Coupled cluster CCSD energy : -460.2335318167939135 Iter. 5: Coupled cluster CCSD energy : -460.2335315841437478 Iter. 6: Coupled cluster CCSD energy : -460.2335313767234197 Iter. 7: Coupled cluster CCSD energy : -460.2335318151853585 Iter. 8: Coupled cluster CCSD energy : -460.2335318170996743 CCSD energy converged to within 0.10D-07 is -460.233531817100 Final 2-norm of the CC vector function: 1.89439220D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9924789756 Total RSTAR energy: -460.2159222632 Total CCSD energy: -460.2335318171 +--------------------------------------------+ ! 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: 21356 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 0.5190718316 14.1246630433 2 0.5425311204 14.7630227618 3 0.5660851835 15.4039614226 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.714459985459143 @@ 1 2 -459.691000696746414 @@ 1 3 -459.667446633643181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7072 % Double Excitation Contribution : 3.2928 % ||T1||/||T2|| : 5.4194 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 | 87 | | -0.692053 | | 3 3 | 1 1 | 110 | | 0.692053 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.054447 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.054447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196680 Printed all double excitations greater than 0.036292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9937 % Double Excitation Contribution : 5.0063 % ||T1||/||T2|| : 4.3560 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 | 44 | | 0.923533 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.051093 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.054710 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.054710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.194929 Printed all double excitations greater than 0.044750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6878 % Double Excitation Contribution : 4.3122 % ||T1||/||T2|| : 4.7106 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 | 45 | | -0.300656 | | 2 2 | 1 1 | 87 | | 0.640206 | | 3 3 | 1 1 | 110 | | 0.640206 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.050865 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.072926 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.050865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.195640 Printed all double excitations greater than 0.041532 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 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 0.4874239843 13.2634813103 2 0.5033521194 13.6969079137 3 0.5080169664 13.8238448570 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.746107832785583 @@ 1 2 -459.730179697706376 @@ 1 3 -459.725514850732168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2627 % Double Excitation Contribution (+/-): 0.2742 % / 0.4630 % ||T1||/||T2|| : 11.6034 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 | 87 | | 0.664185 | | 3 3 | 1 1 | 110 | | 0.664185 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.031986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.199261 Printed all double excitations greater than 0.017173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1755 % Double Excitation Contribution (+/-): 0.2089 % / 0.6155 % ||T1||/||T2|| : 10.9677 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 | 44 | | 0.238308 | | 1 1 | 3 2 | 46 | | -0.224326 | | 2 2 | 2 1 | 88 | | -0.615287 | | 3 3 | 2 1 | 111 | | -0.615287 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.005599 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.003743 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.004261 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.008830 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.006542 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.004621 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.006757 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004504 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.010492 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (+) 3833 | -0.004534 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004816 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.006696 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.004345 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.003702 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.004237 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.004355 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | 0.005911 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.005664 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.005794 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003968 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005199 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.004471 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.006661 | | 2 1 2 1 | 7 4 1 2 | 93 47 | (-) 4325 | -0.004398 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.004879 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | 0.004397 | | 2 1 2 1 | 2 8 1 2 | 88 51 | (+) 3879 | 0.003658 | | 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | 0.003938 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.008830 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.006542 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.004621 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.006757 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004504 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.010492 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (+) 6110 | 0.004534 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004816 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.006696 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.004345 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.003702 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.004237 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.004355 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | 0.005911 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.005664 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.005794 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003968 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005199 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.004471 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.006661 | | 3 1 3 1 | 7 4 1 2 | 116 47 | (-) 6717 | -0.004398 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.004879 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | 0.004397 | | 3 1 3 1 | 2 8 1 2 | 111 51 | (+) 6156 | 0.003658 | | 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | 0.003938 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.012470 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.005723 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.008088 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.005974 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.007876 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | -0.004154 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.005974 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.007876 | | 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | 0.004849 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.006878 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004058 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | -0.004766 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.006878 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004058 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | -0.004154 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | -0.004766 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.012470 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.005723 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.004034 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | 0.005152 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.004492 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004194 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | -0.005294 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.005701 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.004524 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.013462 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.006825 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.004542 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.005091 | | 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | -0.004265 | | 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.007497 | | 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.003765 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | 0.003676 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.008216 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004534 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.013462 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.006825 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.004542 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.007497 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.003676 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.008216 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.005855 | | 1 1 2 2 | 11 5 1 1 | 57 51 | (-) 10425 | -0.003643 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.005855 | | 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.010284 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.010284 | | 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | 0.003643 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.004034 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | 0.005152 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.004492 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004194 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004534 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.013462 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.006825 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.004542 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.007497 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.003676 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.008216 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | -0.005294 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.005701 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.004524 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.013462 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.006825 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.004542 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.005091 | | 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | -0.004265 | | 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.007497 | | 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.003765 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | -0.003676 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.008216 | | 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | 0.003643 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.005855 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.005855 | | 1 1 3 3 | 11 5 1 1 | 68 62 | (-) 16168 | -0.003643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.003632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0297 % Double Excitation Contribution (+/-): 0.1776 % / 0.7927 % ||T1||/||T2|| : 10.1024 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 | 87 | | 0.698451 | | 3 3 | 1 1 | 110 | | -0.698451 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.040594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199027 Printed all double excitations greater than 0.019701 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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 0.3688086766 10.0357945985 2 0.4385958941 11.9348013871 3 0.4886510058 13.2968702638 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.864723140514343 @@ 2 2 -459.794935923007472 @@ 2 3 -459.744880811285157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1748 % Double Excitation Contribution : 3.8252 % ||T1||/||T2|| : 5.0142 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 | 47 | | 0.955597 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.077039 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.055799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.196137 Printed all double excitations greater than 0.039116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3135 % Double Excitation Contribution : 3.6865 % ||T1||/||T2|| : 5.1113 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 | 48 | | 0.649380 | | 1 2 | 3 1 | 49 | | 0.669812 | | 1 2 | 4 1 | 50 | | -0.206886 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.042568 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.042250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.196279 Printed all double excitations greater than 0.038401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9883 % Double Excitation Contribution : 4.0117 % ||T1||/||T2|| : 4.8915 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 | 48 | | 0.707494 | | 1 2 | 3 1 | 49 | | -0.656549 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.045902 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.056469 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.044796 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.058826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195947 Printed all double excitations greater than 0.040058 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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 0.3568425962 9.7101809886 2 0.4036195317 10.9830461522 3 0.4801958164 13.0667928563 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.876689220866524 @@ 2 2 -459.829912285381454 @@ 2 3 -459.753336000691945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9136 % Double Excitation Contribution (+/-): 0.2344 % / 0.8520 % ||T1||/||T2|| : 9.5418 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 | 47 | | 0.937295 | | 1 2 | 4 1 | 50 | | 0.258249 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.032820 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.027236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198911 Printed all double excitations greater than 0.020846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1527 % Double Excitation Contribution (+/-): 0.1569 % / 0.6905 % ||T1||/||T2|| : 10.8176 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 | 47 | | 0.212355 | | 1 2 | 2 1 | 48 | | 0.542952 | | 1 2 | 3 1 | 49 | | 0.743535 | | 1 2 | 4 1 | 50 | | -0.229999 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004106 | | 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.006044 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.007935 | | 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.003782 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.005250 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.003892 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.006082 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006088 | | 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | 0.003951 | | 2 1 1 1 | 13 20 1 2 | 13 63 | (-) 6213 | -0.003828 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.007658 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.011181 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.004084 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.005919 | | 2 1 1 1 | 19 21 1 2 | 19 64 | (-) 6319 | 0.004060 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | 0.007720 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | 0.008598 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.005466 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.005638 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004054 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.015145 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.008987 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.006228 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005551 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005415 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | 0.005641 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.013335 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | -0.004229 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | -0.004421 | | 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | 0.003849 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.003923 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.004463 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.009517 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.005795 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.013177 | | 2 1 1 1 | 4 24 1 2 | 4 67 | (-) 6604 | 0.003923 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006390 | | 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | -0.005811 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.008982 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.004946 | | 2 1 1 1 | 12 25 1 2 | 12 68 | (+) 6712 | -0.003883 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.004168 | | 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | -0.004988 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.004090 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | 0.005240 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | -0.004368 | | 2 1 1 1 | 9 27 1 2 | 9 70 | (-) 6909 | 0.003965 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.005103 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.004100 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | -0.005904 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | 0.004114 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.005423 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006276 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.007075 | | 2 1 1 1 | 6 31 1 2 | 6 74 | (-) 7306 | -0.003729 | | 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.004173 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.004675 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | -0.003785 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.007638 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.004968 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.010034 | | 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | 0.004940 | | 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | -0.005060 | | 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | 0.005166 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004822 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.006451 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.004027 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.007759 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.004843 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.004219 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.005517 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.009134 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.004608 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.006044 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.004737 | | 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | -0.004688 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.006771 | | 1 1 2 1 | 7 20 1 2 | 53 63 | (-) 6253 | -0.004067 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.007218 | | 1 1 2 1 | 14 20 1 2 | 60 63 | (-) 6260 | 0.003868 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.006425 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.007491 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.006035 | | 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | 0.004852 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.007598 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.003767 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004689 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.003826 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.007508 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005551 | | 1 1 2 1 | 11 23 1 2 | 57 66 | (-) 6557 | -0.003696 | | 1 1 2 1 | 2 24 1 2 | 48 67 | (-) 6648 | 0.003964 | | 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | -0.004497 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.004344 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.005139 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006403 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.005755 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.007331 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.014950 | | 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.006066 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.006459 | | 4 1 3 1 | 7 20 1 2 | 96 63 | (-) 6296 | -0.004060 | | 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | -0.004141 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004383 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.005925 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.004946 | | 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | -0.004510 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (+) 11837 | 0.003883 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | 0.005925 | | 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | -0.004119 | | 2 3 1 3 | 3 11 2 1 | 26 120 | (-) 11926 | -0.003729 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.003923 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.004463 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.009517 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.005795 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.013177 | | 1 3 2 3 | 6 9 1 1 | 52 118 | (-) 11752 | -0.003923 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.005755 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.007331 | | 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | 0.005811 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.008982 | | 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | 0.004852 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.003754 | | 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | -0.005221 | | 4 3 1 1 | 1 14 2 2 | 12 37 | (-) 15660 | -0.003797 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | -0.005796 | | 4 3 1 1 | 6 20 1 2 | 6 43 | (-) 16062 | 0.004118 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004054 | | 3 3 2 1 | 13 12 1 2 | 35 35 | (-) 15547 | 0.003692 | | 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | 0.005358 | | 3 3 2 1 | 17 18 1 2 | 39 41 | (-) 15959 | -0.004060 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005551 | | 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | -0.005253 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006390 | | 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | 0.003951 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.005466 | | 2 3 3 1 | 14 17 1 1 | 59 17 | (-) 14347 | -0.003964 | | 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | 0.005107 | | 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | -0.004368 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | -0.003723 | | 3 1 2 3 | 5 18 1 1 | 27 75 | (-) 18259 | -0.004060 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199151 Printed all double excitations greater than 0.003682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8931 % Double Excitation Contribution (+/-): 0.2238 % / 0.8832 % ||T1||/||T2|| : 9.4519 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 | 48 | | 0.786178 | | 1 2 | 3 1 | 49 | | -0.579290 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.021068 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.025025 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.030648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021042 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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 0.3688086766 10.0357945985 2 0.4385958941 11.9348013871 3 0.4886510058 13.2968702638 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.864723140514457 @@ 3 2 -459.794935923007586 @@ 3 3 -459.744880811285100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1748 % Double Excitation Contribution : 3.8252 % ||T1||/||T2|| : 5.0142 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 | 58 | | 0.955597 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.055799 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.077039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.196137 Printed all double excitations greater than 0.039116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3135 % Double Excitation Contribution : 3.6865 % ||T1||/||T2|| : 5.1113 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 | 59 | | 0.649380 | | 1 3 | 3 1 | 60 | | 0.669812 | | 1 3 | 4 1 | 61 | | -0.206886 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.042250 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.042568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.196279 Printed all double excitations greater than 0.038401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9883 % Double Excitation Contribution : 4.0117 % ||T1||/||T2|| : 4.8915 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 | 59 | | 0.707494 | | 1 3 | 3 1 | 60 | | -0.656549 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.044796 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.045902 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.058826 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.056469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195947 Printed all double excitations greater than 0.040058 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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 0.3568425962 9.7101809886 2 0.4036195317 10.9830461522 3 0.4801958164 13.0667928563 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.876689220866638 @@ 3 2 -459.829912285381567 @@ 3 3 -459.753336000692059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9136 % Double Excitation Contribution (+/-): 0.2344 % / 0.8520 % ||T1||/||T2|| : 9.5418 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 | 58 | | 0.937295 | | 1 3 | 4 1 | 61 | | 0.258249 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.027236 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.032820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198911 Printed all double excitations greater than 0.020846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1527 % Double Excitation Contribution (+/-): 0.1569 % / 0.6905 % ||T1||/||T2|| : 10.8176 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 | 58 | | 0.212355 | | 1 3 | 2 1 | 59 | | 0.542952 | | 1 3 | 3 1 | 60 | | 0.743535 | | 1 3 | 4 1 | 61 | | -0.229999 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004106 | | 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.006044 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.007935 | | 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.003782 | | 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.005811 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.008982 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.005755 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.007331 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.004027 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.009134 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.006044 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.004737 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.007759 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.004843 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.004219 | | 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | -0.004688 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.006771 | | 3 1 1 1 | 5 35 1 2 | 5 78 | (-) 7705 | -0.004067 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.007218 | | 3 1 1 1 | 12 35 1 2 | 12 78 | (-) 7712 | 0.003868 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.011181 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.005919 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.006425 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.007491 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.006035 | | 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | -0.004852 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.007598 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.003767 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004383 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.005925 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.006228 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005551 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005415 | | 3 1 1 1 | 9 38 2 2 | 32 81 | (-) 8032 | -0.003696 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.004344 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.005139 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.007075 | | 4 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.003729 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.006082 | | 4 1 2 1 | 2 35 1 2 | 48 78 | (-) 7748 | 0.004060 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.003923 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.004463 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.009517 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.005795 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.013177 | | 4 1 2 1 | 10 38 1 2 | 56 81 | (-) 8056 | -0.003923 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006390 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.004675 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | -0.003785 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.007638 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.004968 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.010034 | | 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | 0.004940 | | 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | -0.005060 | | 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | 0.005166 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004822 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.006451 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.003923 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.004463 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.009517 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.005795 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.013177 | | 1 1 3 1 | 19 18 1 2 | 76 61 | (-) 6076 | -0.003923 | | 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | -0.004510 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | 0.005925 | | 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | -0.004119 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.005250 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.003892 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006088 | | 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | -0.003951 | | 1 1 3 1 | 8 34 1 2 | 65 77 | (-) 7665 | -0.003828 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.014950 | | 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.006066 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.006459 | | 1 1 3 1 | 14 35 1 2 | 71 78 | (-) 7771 | -0.004060 | | 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | -0.004141 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | 0.007720 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | 0.008598 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.005466 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.005638 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004054 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.013335 | | 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.003826 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.007508 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005551 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.015145 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.008987 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | -0.004229 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | -0.004421 | | 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | 0.003849 | | 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | 0.005811 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.008982 | | 1 1 3 1 | 43 38 1 2 | 100 81 | (-) 8100 | 0.003964 | | 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | 0.004497 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.004168 | | 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | -0.004368 | | 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | -0.004988 | | 1 1 3 1 | 4 41 1 2 | 61 84 | (-) 8361 | 0.003965 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.005103 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.004100 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | -0.005904 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | 0.004114 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.005423 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006403 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.005755 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.007331 | | 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | -0.004173 | | 1 2 3 2 | 1 2 1 1 | 58 88 | (-) 8758 | 0.003729 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006390 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004054 | | 3 2 2 1 | 12 18 1 1 | 34 18 | (-) 14390 | -0.003964 | | 3 2 2 1 | 20 14 1 2 | 42 37 | (+) 15690 | -0.003883 | | 3 2 2 1 | 6 18 1 2 | 28 41 | (-) 15948 | -0.004060 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005551 | | 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | 0.003951 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.005466 | | 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | 0.004852 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.004946 | | 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | -0.005221 | | 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.004084 | | 4 1 1 2 | 5 29 2 1 | 16 75 | (-) 18248 | -0.004060 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005551 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.004608 | | 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | -0.005107 | | 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | -0.005240 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006276 | | 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | 0.005358 | | 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | -0.004368 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | 0.003723 | | 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | -0.005253 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.005517 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.007658 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | -0.005641 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.004946 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.003754 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.004090 | | 2 1 3 2 | 21 23 1 1 | 66 69 | (-) 17890 | 0.003692 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004689 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (-) 17949 | -0.003797 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (+) 17951 | -0.003883 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | 0.005796 | | 2 1 3 2 | 6 30 1 1 | 51 76 | (-) 18351 | -0.004118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199151 Printed all double excitations greater than 0.003682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8931 % Double Excitation Contribution (+/-): 0.2238 % / 0.8832 % ||T1||/||T2|| : 9.4519 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 | 59 | | 0.786178 | | 1 3 | 3 1 | 60 | | -0.579290 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.025025 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.030648 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.021068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021042 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 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 0.5190716594 14.1246583553 2 0.5227708934 14.2253196345 3 0.5624124704 15.3040218177 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.714460157739666 @@ 4 2 -459.710760923683836 @@ 4 3 -459.671119346656496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0553 % Double Excitation Contribution : 3.9447 % ||T1||/||T2|| : 4.9346 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 | 46 | | 0.689716 | | 3 2 | 1 1 | 23 | | 0.689716 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.049445 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.059081 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.049445 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.059081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196016 Printed all double excitations greater than 0.039723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2599 % Double Excitation Contribution : 3.7401 % ||T1||/||T2|| : 5.0732 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 | 46 | | -0.690095 | | 3 2 | 1 1 | 23 | | 0.690095 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.046671 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.046671 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.046671 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.046671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196224 Printed all double excitations greater than 0.038678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3317 % Double Excitation Contribution : 3.6683 % ||T1||/||T2|| : 5.1245 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 | 47 | | -0.688864 | | 3 2 | 2 1 | 24 | | 0.688858 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007778 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007778 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.009528 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010996 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.009528 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010996 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.009621 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.011158 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.016157 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.031290 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.016112 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.011345 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.010238 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.020425 | | 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | 0.008741 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.008102 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.019397 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.031290 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.016112 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.020425 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | -0.008102 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.019397 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.031290 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.020425 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.016112 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | 0.008102 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.019397 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.009621 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.011346 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.011158 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.010238 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.016157 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.031290 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.020425 | | 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | -0.008741 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.016112 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.008102 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.019397 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.010918 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.015161 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.010918 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.010918 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.015161 | | 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | -0.007838 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.015161 | | 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | 0.007838 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.007838 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.007838 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.010918 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.015161 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.019728 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.011858 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.010259 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.012290 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.015450 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.009799 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.011173 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.013548 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.018478 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008111 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.010961 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.008557 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018259 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.009068 | | 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | -0.008366 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.019728 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.011857 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.015105 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.011952 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.009726 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.015105 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.011237 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.011952 | | 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | -0.008498 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018259 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.015105 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.011952 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.009625 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.008790 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.017357 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.019728 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.009700 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.011857 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.031536 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.015345 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.013911 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018259 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.009905 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.007837 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018259 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.013302 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.009726 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.008790 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.011237 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.011952 | | 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | 0.008498 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.013302 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.017357 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.019728 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.009700 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.011858 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.015450 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.009799 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018259 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.018478 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.010961 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.008557 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018259 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.009625 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.010259 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.015105 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.031536 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.015345 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.013911 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018259 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.012291 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.011173 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.013548 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.009905 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008111 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.007837 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018259 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.009068 | | 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | 0.008366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196297 Printed all double excitations greater than 0.007661 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 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 0.5080156988 13.8238103660 2 0.5233573730 14.2412785572 3 0.5376329089 14.6297356487 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.725516118254916 @@ 4 2 -459.710174444050210 @@ 4 3 -459.695898908172524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0296 % Double Excitation Contribution (+/-): 0.1777 % / 0.7927 % ||T1||/||T2|| : 10.1022 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 | 46 | | 0.698448 | | 3 2 | 1 1 | 23 | | 0.698448 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.022252 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.022252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199027 Printed all double excitations greater than 0.019701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8448 % Double Excitation Contribution (+/-): 0.1895 % / 0.9657 % ||T1||/||T2|| : 9.2499 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 | 46 | | -0.699616 | | 3 2 | 1 1 | 23 | | 0.699616 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.028476 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.028476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1926 % Double Excitation Contribution (+/-): 0.1327 % / 0.6747 % ||T1||/||T2|| : 11.0843 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 | 47 | | 0.694803 | | 3 2 | 2 1 | 24 | | 0.694803 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003881 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003881 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005258 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005633 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005258 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005633 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004412 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004874 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.004155 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.007825 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005385 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.005285 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.004714 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.004640 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.015761 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008174 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004147 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.009602 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.004006 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.009270 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.004640 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.015761 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004147 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.009602 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008174 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.004006 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.009270 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004412 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004874 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.004155 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.007825 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.005285 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.004714 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005385 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005633 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005149 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | -0.005792 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.004512 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.003686 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | -0.005792 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | -0.007794 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004222 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | 0.006472 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | -0.007794 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005233 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (+) 6750 | -0.003834 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004222 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003738 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003738 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005149 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005633 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.005050 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.006509 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004154 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.007963 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004527 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.004997 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.003816 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.005620 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | 0.003788 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.006868 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006793 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.003771 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004253 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005634 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004448 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004800 | | 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | 0.004389 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005103 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.004935 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.004367 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.007805 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.005642 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | -0.003689 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.003605 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006121 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.004281 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009325 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.004435 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.008819 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006135 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.010228 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.004933 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.005975 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.015536 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005292 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006498 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006014 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004957 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003842 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004769 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.004935 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.004435 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.005642 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | -0.003689 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.003605 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006121 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.004281 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004769 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.008819 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006135 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.010228 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.004933 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.005975 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005103 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.007963 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.004997 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009325 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004527 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006793 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005634 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004448 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.005050 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.006509 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.004367 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.007805 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.015536 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005292 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006498 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006014 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004154 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.003816 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.005620 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | 0.003788 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.006868 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004957 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.003771 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004253 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003842 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004800 | | 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | 0.004389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199191 Printed all double excitations greater than 0.003594 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -460.2335318170996743 Iter. 1: Coupled cluster CC3 energy : -460.2421599362726852 Iter. 2: Coupled cluster CC3 energy : -460.2426190677784916 Iter. 3: Coupled cluster CC3 energy : -460.2427224721851076 Iter. 4: Coupled cluster CC3 energy : -460.2427242867638029 Iter. 5: Coupled cluster CC3 energy : -460.2427224697175348 Iter. 6: Coupled cluster CC3 energy : -460.2427226646598228 Iter. 7: Coupled cluster CC3 energy : -460.2427227390736562 Iter. 8: Coupled cluster CC3 energy : -460.2427227423762588 CC3 energy converged to within 0.10D-07 is -460.242722742376 Final 2-norm of the CC vector function: 5.56138541D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9924789756 Total RSTAR energy: -460.2335318171 Total CC3 energy: -460.2427227424 +--------------------------------------------+ ! 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: 21356 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= 0.566085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5172402666 14.0748236246 2 0.5398604507 14.6903501429 3 0.5628131983 15.3149261779 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.725482475728086 @@ 1 2 -459.702862291709096 @@ 1 3 -459.679909544057807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1556 % Double Excitation Contribution : 3.8444 % ||T1||/||T2|| : 5.0012 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 | 87 | | -0.690069 | | 3 3 | 1 1 | 110 | | 0.690069 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060399 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196118 Printed all double excitations greater than 0.039214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7072 % Double Excitation Contribution : 6.2928 % ||T1||/||T2|| : 3.8589 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 | 44 | | 0.919549 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.058875 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.066344 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.066344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9262 Printed all single excitations greater than 0.193605 Printed all double excitations greater than 0.050171 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6727 % Double Excitation Contribution : 5.3273 % ||T1||/||T2|| : 4.2156 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 | 45 | | -0.286451 | | 2 2 | 1 1 | 87 | | 0.642337 | | 3 3 | 1 1 | 110 | | 0.642337 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.057668 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.087746 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.057668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.194600 Printed all double excitations greater than 0.046162 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= 0.562813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517242 14.074862 2 0.539861 14.690370 3 0.562813 15.314931 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.679909353453525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1556 % Double Excitation Contribution : 3.8444 % ||T1||/||T2|| : 5.0012 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 | 87 | | -0.690069 | | 3 3 | 1 1 | 110 | | 0.690069 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060399 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196118 Printed all double excitations greater than 0.039214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7072 % Double Excitation Contribution : 6.2928 % ||T1||/||T2|| : 3.8589 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 | 44 | | 0.919548 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.058875 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.066344 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.066344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9262 Printed all single excitations greater than 0.193605 Printed all double excitations greater than 0.050171 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6726 % Double Excitation Contribution : 5.3274 % ||T1||/||T2|| : 4.2156 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 | 45 | | -0.286453 | | 2 2 | 1 1 | 87 | | 0.642334 | | 3 3 | 1 1 | 110 | | 0.642334 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.057667 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.087746 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.057667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.194600 Printed all double excitations greater than 0.046162 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= 0.539861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517272 14.075685 2 0.539891 14.691190 Converged root to diff. -0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.702831410388512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1612 % Double Excitation Contribution : 3.8388 % ||T1||/||T2|| : 5.0050 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 | 87 | | -0.690089 | | 3 3 | 1 1 | 110 | | 0.690089 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060333 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196124 Printed all double excitations greater than 0.039185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7218 % Double Excitation Contribution : 6.2782 % ||T1||/||T2|| : 3.8637 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 | 44 | | 0.919631 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.058793 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.066184 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.066184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9262 Printed all single excitations greater than 0.193620 Printed all double excitations greater than 0.050112 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.517272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517299 14.076430 Converged root to diff. -0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.725423452518726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1667 % Double Excitation Contribution : 3.8333 % ||T1||/||T2|| : 5.0087 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 | 87 | | -0.690110 | | 3 3 | 1 1 | 110 | | 0.690110 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060266 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196129 Printed all double excitations greater than 0.039157 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 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= 0.508017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4868594393 13.2481192598 2 0.5028882953 13.6842866188 3 0.5066406376 13.7863930465 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.755863303048272 @@ 1 2 -459.739834447051692 @@ 1 3 -459.736082104760442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1352 % Double Excitation Contribution (+/-): 0.3403 % / 0.5244 % ||T1||/||T2|| : 10.7070 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 | 87 | | 0.664326 | | 3 3 | 1 1 | 110 | | 0.664326 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.199133 Printed all double excitations greater than 0.018598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0390 % Double Excitation Contribution (+/-): 0.2473 % / 0.7137 % ||T1||/||T2|| : 10.1517 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 | 44 | | 0.255462 | | 1 1 | 3 2 | 46 | | -0.228749 | | 2 2 | 2 1 | 88 | | -0.610681 | | 3 3 | 2 1 | 111 | | -0.610681 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.006530 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.004372 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.004219 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.004118 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.005419 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | 0.004068 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.010006 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.007216 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.005123 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.007480 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004725 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.011397 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (+) 3833 | -0.004838 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.005049 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.008520 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.005923 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.004790 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.004105 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.004936 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.005197 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | 0.006831 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.006290 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.006205 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.004178 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005312 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.004809 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.007142 | | 2 1 2 1 | 7 4 1 2 | 93 47 | (-) 4325 | -0.004527 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.005472 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | 0.004827 | | 2 1 2 1 | 2 8 1 2 | 88 51 | (+) 3879 | 0.003982 | | 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | 0.004195 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.010006 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.007216 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.005123 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.007480 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004725 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.011397 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (+) 6110 | 0.004838 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.005049 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.008520 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.005923 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.004790 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.004105 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.004936 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.005197 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | 0.006831 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.006290 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.006205 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.004178 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005312 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.004809 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.007142 | | 3 1 3 1 | 7 4 1 2 | 116 47 | (-) 6717 | -0.004527 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.005472 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | 0.004827 | | 3 1 3 1 | 2 8 1 2 | 111 51 | (+) 6156 | 0.003982 | | 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | 0.004195 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.013716 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.005948 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.009141 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.006979 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.008992 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | -0.004323 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.006979 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.008992 | | 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | 0.005389 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.007531 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004311 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | -0.004956 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.007531 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004311 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | -0.004323 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | -0.004956 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.013716 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.005948 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.004066 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | 0.005436 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.004517 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004433 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | -0.005671 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.006194 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.004816 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.014316 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.007033 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.005074 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.005946 | | 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | -0.004837 | | 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.008097 | | 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.003926 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.008404 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004838 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.014316 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.007033 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.005074 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.008097 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.008404 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.007372 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.007372 | | 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.010729 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.010729 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.004066 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | 0.005436 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.004517 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004433 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004838 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.014316 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.007033 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.005074 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.008097 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.008404 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | -0.005671 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.006194 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.004816 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.014316 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.007033 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.005074 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.005946 | | 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | -0.004837 | | 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.008097 | | 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.003926 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.008404 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.007372 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.007372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.003921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8412 % Double Excitation Contribution (+/-): 0.2128 % / 0.9460 % ||T1||/||T2|| : 9.2355 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 | 87 | | 0.697793 | | 3 3 | 1 1 | 110 | | -0.697793 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.047044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198838 Printed all double excitations greater than 0.021530 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= 0.506641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486859 13.248110 2 0.502888 13.684287 3 0.506640 13.786382 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 -459.736082522720835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1352 % Double Excitation Contribution (+/-): 0.3403 % / 0.5244 % ||T1||/||T2|| : 10.7070 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 | 87 | | 0.664327 | | 3 3 | 1 1 | 110 | | 0.664327 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.199133 Printed all double excitations greater than 0.018598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0390 % Double Excitation Contribution (+/-): 0.2473 % / 0.7137 % ||T1||/||T2|| : 10.1517 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 | 44 | | 0.255462 | | 1 1 | 3 2 | 46 | | -0.228749 | | 2 2 | 2 1 | 88 | | -0.610681 | | 3 3 | 2 1 | 111 | | -0.610681 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.006530 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.004372 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.004219 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.004118 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.005419 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | 0.004068 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.010006 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.007216 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.005123 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.007480 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004725 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.011397 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (+) 3833 | -0.004838 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.005049 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.008520 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.005923 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.004790 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.004105 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.004936 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.005197 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | 0.006831 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.006290 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.006205 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.004178 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005312 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.004809 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.007142 | | 2 1 2 1 | 7 4 1 2 | 93 47 | (-) 4325 | -0.004527 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.005472 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | 0.004827 | | 2 1 2 1 | 2 8 1 2 | 88 51 | (+) 3879 | 0.003982 | | 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | 0.004195 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.010006 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.007216 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.005123 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.007480 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004725 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.011397 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (+) 6110 | 0.004838 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.005049 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.008520 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.005923 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.004790 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.004105 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.004936 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.005197 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | 0.006831 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.006290 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.006205 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.004178 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005312 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.004809 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.007142 | | 3 1 3 1 | 7 4 1 2 | 116 47 | (-) 6717 | -0.004527 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.005472 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | 0.004827 | | 3 1 3 1 | 2 8 1 2 | 111 51 | (+) 6156 | 0.003982 | | 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | 0.004195 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.013716 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.005948 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.009141 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.006979 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.008992 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | -0.004323 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.006979 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.008992 | | 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | 0.005389 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.007531 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004311 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | -0.004956 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.007531 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004311 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | -0.004323 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | -0.004956 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.013716 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.005948 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.004066 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | 0.005436 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.004517 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004433 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | -0.005671 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.006194 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.004816 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.014316 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.007033 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.005074 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.005946 | | 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | -0.004837 | | 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.008097 | | 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.003926 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.008404 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004838 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.014316 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.007033 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.005074 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.008097 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.008404 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.007372 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.007372 | | 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.010729 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.010729 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.004066 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | 0.005436 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.004517 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004433 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004838 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.014316 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.007033 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.005074 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.008097 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.008404 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | -0.005671 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.006194 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.004816 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.014316 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.007033 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.005074 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.005946 | | 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | -0.004837 | | 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.008097 | | 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.003926 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.008404 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.007372 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.007372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.003921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8412 % Double Excitation Contribution (+/-): 0.2128 % / 0.9460 % ||T1||/||T2|| : 9.2355 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 | 87 | | 0.697793 | | 3 3 | 1 1 | 110 | | -0.697793 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.047044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198838 Printed all double excitations greater than 0.021530 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= 0.502888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486858 13.248084 2 0.502888 13.684290 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.739834335440378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1352 % Double Excitation Contribution (+/-): 0.3403 % / 0.5244 % ||T1||/||T2|| : 10.7070 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 | 87 | | 0.664328 | | 3 3 | 1 1 | 110 | | 0.664328 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.199133 Printed all double excitations greater than 0.018598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0390 % Double Excitation Contribution (+/-): 0.2473 % / 0.7137 % ||T1||/||T2|| : 10.1517 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 | 44 | | 0.255462 | | 1 1 | 3 2 | 46 | | -0.228749 | | 2 2 | 2 1 | 88 | | -0.610681 | | 3 3 | 2 1 | 111 | | -0.610681 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.006530 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.004372 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.004219 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.004118 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.005419 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | 0.004068 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.010006 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.007216 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.005123 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.007480 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004725 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.011397 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (+) 3833 | -0.004838 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.005049 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.008520 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.005923 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.004790 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.004105 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.004935 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.005197 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | 0.006831 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.006290 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.006205 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.004178 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005312 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.004809 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.007142 | | 2 1 2 1 | 7 4 1 2 | 93 47 | (-) 4325 | -0.004527 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.005472 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | 0.004827 | | 2 1 2 1 | 2 8 1 2 | 88 51 | (+) 3879 | 0.003982 | | 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | 0.004195 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.010006 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.007216 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.005123 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.007480 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004725 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.011397 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (+) 6110 | 0.004838 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.005049 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.008520 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.005923 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.004790 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.004105 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.004935 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.005197 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | 0.006831 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.006290 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.006205 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.004178 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005312 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.004809 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.007142 | | 3 1 3 1 | 7 4 1 2 | 116 47 | (-) 6717 | -0.004527 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.005472 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | 0.004827 | | 3 1 3 1 | 2 8 1 2 | 111 51 | (+) 6156 | 0.003982 | | 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | 0.004195 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.013716 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.005948 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.009141 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.006979 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.008992 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | -0.004323 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.006979 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.008992 | | 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | 0.005389 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.007531 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004311 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | -0.004956 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.007531 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004311 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | -0.004323 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | -0.004956 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.013716 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.005948 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.004066 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | 0.005436 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.004517 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004433 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | -0.005671 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.006194 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.004816 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.014316 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.007033 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.005074 | | 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.005946 | | 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | -0.004837 | | 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.008097 | | 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.003926 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.008404 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004838 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.014316 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.007033 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.005074 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.008097 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.008404 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.007372 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.007372 | | 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.010729 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.010729 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.004066 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | 0.005436 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.004517 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004433 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004838 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.014316 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.007033 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.005074 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.008097 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.008404 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | -0.005671 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.006194 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.004816 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.014316 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.007033 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.005074 | | 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.005946 | | 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | -0.004837 | | 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.008097 | | 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.003926 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.008404 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.007372 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.007372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.003921 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486854 13.247978 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.755868499746839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1352 % Double Excitation Contribution (+/-): 0.3403 % / 0.5244 % ||T1||/||T2|| : 10.7070 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 | 87 | | 0.664328 | | 3 3 | 1 1 | 110 | | 0.664328 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.199133 Printed all double excitations greater than 0.018598 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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= 0.488651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3666933001 9.9782322761 2 0.4371446146 11.8953100625 3 0.4864640218 13.2373594022 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.876029442282061 @@ 2 2 -459.805578127801084 @@ 2 3 -459.756258720552069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3730 % Double Excitation Contribution : 4.6270 % ||T1||/||T2|| : 4.5401 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 | 47 | | 0.951453 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.087924 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.067102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.195318 Printed all double excitations greater than 0.043021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8007 % Double Excitation Contribution : 4.1993 % ||T1||/||T2|| : 4.7764 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 | 48 | | 0.650256 | | 1 2 | 3 1 | 49 | | 0.666627 | | 1 2 | 4 1 | 50 | | -0.205749 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.047207 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.047696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.195756 Printed all double excitations greater than 0.040984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2291 % Double Excitation Contribution : 4.7709 % ||T1||/||T2|| : 4.4677 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 | 48 | | 0.703323 | | 1 2 | 3 1 | 49 | | -0.655178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.054118 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.063133 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.050882 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.065677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195171 Printed all double excitations greater than 0.043685 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= 0.486464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366694 9.978251 2 0.437147 11.895362 3 0.486465 13.237393 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 -459.756257501478558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3730 % Double Excitation Contribution : 4.6270 % ||T1||/||T2|| : 4.5401 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 | 47 | | 0.951454 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.087924 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.067102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.195318 Printed all double excitations greater than 0.043021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8007 % Double Excitation Contribution : 4.1993 % ||T1||/||T2|| : 4.7764 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 | 48 | | 0.650260 | | 1 2 | 3 1 | 49 | | 0.666623 | | 1 2 | 4 1 | 50 | | -0.205749 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.047207 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.047696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.195756 Printed all double excitations greater than 0.040984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2291 % Double Excitation Contribution : 4.7709 % ||T1||/||T2|| : 4.4677 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 | 48 | | 0.703317 | | 1 2 | 3 1 | 49 | | -0.655185 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.054118 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.063134 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.050881 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.065677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195171 Printed all double excitations greater than 0.043685 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= 0.437147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366746 9.979668 2 0.437206 11.896989 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.805516441746306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3915 % Double Excitation Contribution : 4.6085 % ||T1||/||T2|| : 4.5496 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 | 47 | | 0.951558 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.087636 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.066804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.195337 Printed all double excitations greater than 0.042935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8100 % Double Excitation Contribution : 4.1900 % ||T1||/||T2|| : 4.7818 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 | 48 | | 0.650319 | | 1 2 | 3 1 | 49 | | 0.666649 | | 1 2 | 4 1 | 50 | | -0.205718 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.047119 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.047590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.195765 Printed all double excitations greater than 0.040939 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366817 9.981606 Converged root to diff. -0.000071 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.875905448014350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4155 % Double Excitation Contribution : 4.5845 % ||T1||/||T2|| : 4.5621 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 | 47 | | 0.951688 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.087266 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.066418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.195362 Printed all double excitations greater than 0.042823 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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= 0.480196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3553141224 9.6685891008 2 0.4030166401 10.9666406355 3 0.4785190169 13.0211648206 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.887408619942960 @@ 2 2 -459.839706102321486 @@ 2 3 -459.764203725478922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6700 % Double Excitation Contribution (+/-): 0.2992 % / 1.0308 % ||T1||/||T2|| : 8.6132 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 | 47 | | 0.937401 | | 1 2 | 4 1 | 50 | | 0.256250 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.037724 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.025631 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.032734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0259 % Double Excitation Contribution (+/-): 0.1852 % / 0.7889 % ||T1||/||T2|| : 10.0825 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 | 47 | | 0.206707 | | 1 2 | 2 1 | 48 | | 0.547043 | | 1 2 | 3 1 | 49 | | 0.741632 | | 1 2 | 4 1 | 50 | | -0.230558 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004134 | | 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.006605 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008666 | | 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004054 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.006268 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.004557 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.006643 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006616 | | 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | 0.004299 | | 2 1 1 1 | 13 20 1 2 | 13 63 | (-) 6213 | -0.004020 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.009343 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.013279 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.004493 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.006415 | | 2 1 1 1 | 19 21 1 2 | 19 64 | (-) 6319 | 0.004210 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | 0.008378 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | 0.009162 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.005862 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.005850 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004216 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.016847 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.009591 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.006515 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005700 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005547 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | 0.006723 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.015367 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | -0.004794 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | -0.004931 | | 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | 0.004087 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.004095 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.004754 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.010208 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006153 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.013986 | | 2 1 1 1 | 4 24 1 2 | 4 67 | (-) 6604 | 0.004181 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006762 | | 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | -0.006407 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.009740 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.005555 | | 2 1 1 1 | 12 25 1 2 | 12 68 | (+) 6712 | -0.004206 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.004360 | | 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | -0.005348 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.004487 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | 0.005764 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | -0.004751 | | 2 1 1 1 | 9 27 1 2 | 9 70 | (-) 6909 | 0.004270 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.005538 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.004409 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | -0.006377 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | 0.004468 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.005756 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006763 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.007582 | | 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.004350 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005128 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | -0.004032 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.008166 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005281 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.010664 | | 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | 0.005439 | | 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | -0.005492 | | 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | 0.005356 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004973 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.006602 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.004226 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.008720 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.005432 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.004348 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.006619 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.010724 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.005422 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.007133 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.005049 | | 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | -0.005519 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.007644 | | 1 1 2 1 | 7 20 1 2 | 53 63 | (-) 6253 | -0.004469 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.007776 | | 1 1 2 1 | 14 20 1 2 | 60 63 | (-) 6260 | 0.004043 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.007534 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.008746 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.006791 | | 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | 0.005361 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.008117 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.004037 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.005190 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.004103 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.007998 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005700 | | 1 1 2 1 | 2 24 1 2 | 48 67 | (-) 6648 | 0.004369 | | 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | -0.004732 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.004744 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.005540 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006729 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.005942 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.007528 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.016980 | | 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.006633 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.006855 | | 4 1 3 1 | 7 20 1 2 | 96 63 | (-) 6296 | -0.004210 | | 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | -0.004297 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004458 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.006077 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.005555 | | 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | -0.004997 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (+) 11837 | 0.004206 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | 0.006352 | | 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | -0.004296 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.004095 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.004754 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.010208 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006153 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.013986 | | 1 3 2 3 | 6 9 1 1 | 52 118 | (-) 11752 | -0.004181 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.005942 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.007528 | | 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | 0.006407 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.009740 | | 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | 0.005361 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.004015 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.004192 | | 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | -0.005755 | | 4 3 1 1 | 1 14 2 2 | 12 37 | (-) 15660 | -0.004127 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | -0.006206 | | 4 3 1 1 | 6 20 1 2 | 6 43 | (-) 16062 | 0.004291 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004216 | | 3 3 2 1 | 13 12 1 2 | 35 35 | (-) 15547 | 0.003972 | | 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | 0.005771 | | 3 3 2 1 | 17 18 1 2 | 39 41 | (-) 15959 | -0.004210 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005700 | | 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | -0.005426 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006762 | | 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | 0.004299 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.005862 | | 2 3 3 1 | 14 17 1 1 | 59 17 | (-) 14347 | -0.004369 | | 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | 0.005626 | | 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | -0.004586 | | 3 1 2 3 | 5 18 1 1 | 27 75 | (-) 18259 | -0.004210 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199023 Printed all double excitations greater than 0.003948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6557 % Double Excitation Contribution (+/-): 0.2828 % / 1.0615 % ||T1||/||T2|| : 8.5665 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 | 48 | | 0.784280 | | 1 2 | 3 1 | 49 | | -0.580032 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.025444 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.029403 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.034813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023189 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= 0.478519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355313 9.668549 2 0.403017 10.966642 3 0.478518 13.021136 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.764204775024041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6700 % Double Excitation Contribution (+/-): 0.2992 % / 1.0308 % ||T1||/||T2|| : 8.6132 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 | 47 | | 0.937404 | | 1 2 | 4 1 | 50 | | 0.256247 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.037725 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.025631 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.032735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0259 % Double Excitation Contribution (+/-): 0.1852 % / 0.7889 % ||T1||/||T2|| : 10.0825 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 | 47 | | 0.206695 | | 1 2 | 2 1 | 48 | | 0.547047 | | 1 2 | 3 1 | 49 | | 0.741632 | | 1 2 | 4 1 | 50 | | -0.230561 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004134 | | 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.006605 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008666 | | 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004054 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.006268 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.004556 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.006643 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006616 | | 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | 0.004299 | | 2 1 1 1 | 13 20 1 2 | 13 63 | (-) 6213 | -0.004020 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.009343 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.013280 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.004493 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.006415 | | 2 1 1 1 | 19 21 1 2 | 19 64 | (-) 6319 | 0.004210 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | 0.008378 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | 0.009162 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.005862 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.005850 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004216 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.016847 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.009591 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.006515 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005700 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005547 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | 0.006723 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.015367 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | -0.004794 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | -0.004931 | | 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | 0.004087 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.004094 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.004754 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.010208 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006153 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.013986 | | 2 1 1 1 | 4 24 1 2 | 4 67 | (-) 6604 | 0.004181 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006762 | | 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | -0.006407 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.009740 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.005555 | | 2 1 1 1 | 12 25 1 2 | 12 68 | (+) 6712 | -0.004206 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.004360 | | 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | -0.005348 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.004487 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | 0.005764 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | -0.004751 | | 2 1 1 1 | 9 27 1 2 | 9 70 | (-) 6909 | 0.004270 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.005538 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.004409 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | -0.006377 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | 0.004468 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.005756 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006763 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.007582 | | 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.004350 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005128 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | -0.004032 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.008166 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005281 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.010664 | | 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | 0.005440 | | 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | -0.005492 | | 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | 0.005356 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004973 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.006602 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.004226 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.008719 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.005432 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.004347 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.006619 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.010724 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.005422 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.007133 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.005049 | | 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | -0.005519 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.007644 | | 1 1 2 1 | 7 20 1 2 | 53 63 | (-) 6253 | -0.004469 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.007776 | | 1 1 2 1 | 14 20 1 2 | 60 63 | (-) 6260 | 0.004043 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.007534 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.008746 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.006791 | | 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | 0.005361 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.008117 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.004037 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.005190 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.004103 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.007998 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005700 | | 1 1 2 1 | 2 24 1 2 | 48 67 | (-) 6648 | 0.004369 | | 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | -0.004732 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.004744 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.005540 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006729 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.005942 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.007528 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.016980 | | 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.006633 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.006855 | | 4 1 3 1 | 7 20 1 2 | 96 63 | (-) 6296 | -0.004210 | | 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | -0.004297 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004458 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.006077 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.005555 | | 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | -0.004997 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (+) 11837 | 0.004206 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | 0.006352 | | 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | -0.004296 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.004094 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.004754 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.010208 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006153 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.013986 | | 1 3 2 3 | 6 9 1 1 | 52 118 | (-) 11752 | -0.004181 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.005942 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.007528 | | 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | 0.006407 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.009740 | | 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | 0.005361 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.004015 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.004192 | | 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | -0.005755 | | 4 3 1 1 | 1 14 2 2 | 12 37 | (-) 15660 | -0.004127 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | -0.006206 | | 4 3 1 1 | 6 20 1 2 | 6 43 | (-) 16062 | 0.004291 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004216 | | 3 3 2 1 | 13 12 1 2 | 35 35 | (-) 15547 | 0.003972 | | 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | 0.005771 | | 3 3 2 1 | 17 18 1 2 | 39 41 | (-) 15959 | -0.004210 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005700 | | 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | -0.005426 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006762 | | 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | 0.004299 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.005862 | | 2 3 3 1 | 14 17 1 1 | 59 17 | (-) 14347 | -0.004369 | | 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | 0.005626 | | 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | -0.004586 | | 3 1 2 3 | 5 18 1 1 | 27 75 | (-) 18259 | -0.004210 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199023 Printed all double excitations greater than 0.003948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6557 % Double Excitation Contribution (+/-): 0.2828 % / 1.0615 % ||T1||/||T2|| : 8.5665 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 | 48 | | 0.784277 | | 1 2 | 3 1 | 49 | | -0.580036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.025444 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.029403 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.034813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023189 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= 0.403017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355378 9.670328 2 0.403084 10.968480 Converged root to diff. -0.000068 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.839638515461388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6782 % Double Excitation Contribution (+/-): 0.2970 % / 1.0248 % ||T1||/||T2|| : 8.6402 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 | 47 | | 0.937467 | | 1 2 | 4 1 | 50 | | 0.256204 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.037535 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.025436 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.032523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0292 % Double Excitation Contribution (+/-): 0.1844 % / 0.7864 % ||T1||/||T2|| : 10.0998 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 | 47 | | 0.206655 | | 1 2 | 2 1 | 48 | | 0.547089 | | 1 2 | 3 1 | 49 | | 0.741644 | | 1 2 | 4 1 | 50 | | -0.230558 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004132 | | 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.006596 | | 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008652 | | 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004050 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.006237 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.004539 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.006629 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006607 | | 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | 0.004292 | | 2 1 1 1 | 13 20 1 2 | 13 63 | (-) 6213 | -0.004018 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.009297 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.013223 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.004485 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.006406 | | 2 1 1 1 | 19 21 1 2 | 19 64 | (-) 6319 | 0.004209 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | 0.008360 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | 0.009152 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.005854 | | 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.005847 | | 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004213 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.016806 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.009577 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.006510 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005698 | | 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005544 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | 0.006695 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.015314 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | -0.004777 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | -0.004917 | | 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | 0.004084 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.004085 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.004748 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.010194 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006145 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.013968 | | 2 1 1 1 | 4 24 1 2 | 4 67 | (-) 6604 | 0.004178 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006756 | | 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | -0.006396 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.009725 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.005540 | | 2 1 1 1 | 12 25 1 2 | 12 68 | (+) 6712 | -0.004197 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | 0.004355 | | 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | -0.005339 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.004469 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | 0.005752 | | 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | -0.004742 | | 2 1 1 1 | 9 27 1 2 | 9 70 | (-) 6909 | 0.004260 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.005527 | | 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.004400 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | -0.006365 | | 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | 0.004461 | | 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.005749 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006750 | | 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.007568 | | 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.004347 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005118 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | -0.004027 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.008154 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005273 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.010649 | | 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | 0.005432 | | 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | -0.005483 | | 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | 0.005353 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004972 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.006600 | | 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.004218 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.008669 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.005410 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.004341 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.006569 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.010658 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.005395 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.007100 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.005039 | | 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | -0.005494 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.007620 | | 1 1 2 1 | 7 20 1 2 | 53 63 | (-) 6253 | -0.004459 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.007765 | | 1 1 2 1 | 14 20 1 2 | 60 63 | (-) 6260 | 0.004041 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.007496 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.008705 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.006770 | | 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | 0.005353 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.008105 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.004031 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.005178 | | 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.004096 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.007988 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005698 | | 1 1 2 1 | 2 24 1 2 | 48 67 | (-) 6648 | 0.004364 | | 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | -0.004725 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.004732 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.005530 | | 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006719 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.005941 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.007526 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.016927 | | 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.006622 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.006849 | | 4 1 3 1 | 7 20 1 2 | 96 63 | (-) 6296 | -0.004209 | | 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | -0.004295 | | 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004457 | | 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.006075 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.005540 | | 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | -0.004987 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (+) 11837 | 0.004197 | | 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | 0.006343 | | 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | -0.004293 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.004085 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.004748 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.010194 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006145 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.013968 | | 1 3 2 3 | 6 9 1 1 | 52 118 | (-) 11752 | -0.004178 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.005941 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.007526 | | 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | 0.006396 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.009725 | | 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | 0.005353 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.004003 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.004179 | | 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | -0.005746 | | 4 3 1 1 | 1 14 2 2 | 12 37 | (-) 15660 | -0.004119 | | 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | -0.006197 | | 4 3 1 1 | 6 20 1 2 | 6 43 | (-) 16062 | 0.004288 | | 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004213 | | 3 3 2 1 | 13 12 1 2 | 35 35 | (-) 15547 | 0.003965 | | 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | 0.005763 | | 3 3 2 1 | 17 18 1 2 | 39 41 | (-) 15959 | -0.004209 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005698 | | 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | -0.005423 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006756 | | 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | 0.004292 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.005854 | | 2 3 3 1 | 14 17 1 1 | 59 17 | (-) 14347 | -0.004364 | | 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | 0.005615 | | 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | -0.004580 | | 3 1 2 3 | 5 18 1 1 | 27 75 | (-) 18259 | -0.004209 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199027 Printed all double excitations greater than 0.003941 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.355378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355418 9.671421 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.887304559650261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6827 % Double Excitation Contribution (+/-): 0.2958 % / 1.0215 % ||T1||/||T2|| : 8.6553 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 | 47 | | 0.937503 | | 1 2 | 4 1 | 50 | | 0.256178 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.037435 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.025340 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.032416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198678 Printed all double excitations greater than 0.022954 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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= 0.488651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3666933001 9.9782322761 2 0.4371446146 11.8953100625 3 0.4864640218 13.2373594022 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.876029442282061 @@ 3 2 -459.805578127801084 @@ 3 3 -459.756258720552069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3730 % Double Excitation Contribution : 4.6270 % ||T1||/||T2|| : 4.5401 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 | 58 | | 0.951453 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.067102 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.087924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.195318 Printed all double excitations greater than 0.043021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8007 % Double Excitation Contribution : 4.1993 % ||T1||/||T2|| : 4.7764 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 | 59 | | 0.650256 | | 1 3 | 3 1 | 60 | | 0.666627 | | 1 3 | 4 1 | 61 | | -0.205749 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.047696 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.047207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.195756 Printed all double excitations greater than 0.040984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2291 % Double Excitation Contribution : 4.7709 % ||T1||/||T2|| : 4.4677 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 | 59 | | 0.703323 | | 1 3 | 3 1 | 60 | | -0.655178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.050882 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.054118 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.065677 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.063133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195171 Printed all double excitations greater than 0.043685 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= 0.486464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366694 9.978251 2 0.437147 11.895362 3 0.486465 13.237393 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 -459.756257501478558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3730 % Double Excitation Contribution : 4.6270 % ||T1||/||T2|| : 4.5401 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 | 58 | | 0.951454 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.067102 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.087924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.195318 Printed all double excitations greater than 0.043021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8007 % Double Excitation Contribution : 4.1993 % ||T1||/||T2|| : 4.7764 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 | 59 | | 0.650260 | | 1 3 | 3 1 | 60 | | 0.666623 | | 1 3 | 4 1 | 61 | | -0.205749 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.047696 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.047207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.195756 Printed all double excitations greater than 0.040984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2291 % Double Excitation Contribution : 4.7709 % ||T1||/||T2|| : 4.4677 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 | 59 | | 0.703317 | | 1 3 | 3 1 | 60 | | -0.655185 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.050881 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.054118 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.065677 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.063134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195171 Printed all double excitations greater than 0.043685 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= 0.437147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366746 9.979668 2 0.437206 11.896989 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.805516441746306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3915 % Double Excitation Contribution : 4.6085 % ||T1||/||T2|| : 4.5496 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 | 58 | | 0.951558 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.066804 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.087636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.195337 Printed all double excitations greater than 0.042935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8100 % Double Excitation Contribution : 4.1900 % ||T1||/||T2|| : 4.7818 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 | 59 | | 0.650319 | | 1 3 | 3 1 | 60 | | 0.666649 | | 1 3 | 4 1 | 61 | | -0.205718 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.047590 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.047119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.195765 Printed all double excitations greater than 0.040939 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366817 9.981606 Converged root to diff. -0.000071 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.875905448014350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4155 % Double Excitation Contribution : 4.5845 % ||T1||/||T2|| : 4.5621 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 | 58 | | 0.951688 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.066418 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.087266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.195362 Printed all double excitations greater than 0.042823 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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= 0.480196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3553141224 9.6685891008 2 0.4030166401 10.9666406355 3 0.4785190169 13.0211648206 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.887408619942960 @@ 3 2 -459.839706102321486 @@ 3 3 -459.764203725478808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6700 % Double Excitation Contribution (+/-): 0.2992 % / 1.0308 % ||T1||/||T2|| : 8.6132 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 | 58 | | 0.937401 | | 1 3 | 4 1 | 61 | | 0.256250 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.032734 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.037724 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.025631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0259 % Double Excitation Contribution (+/-): 0.1852 % / 0.7889 % ||T1||/||T2|| : 10.0825 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 | 58 | | 0.206707 | | 1 3 | 2 1 | 59 | | 0.547043 | | 1 3 | 3 1 | 60 | | 0.741632 | | 1 3 | 4 1 | 61 | | -0.230558 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004134 | | 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.006605 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008666 | | 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004054 | | 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.006407 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.009740 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.005942 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.007528 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.004226 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.010724 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.007133 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.005049 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.008720 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.005432 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.004348 | | 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | -0.005519 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.007644 | | 3 1 1 1 | 5 35 1 2 | 5 78 | (-) 7705 | -0.004469 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.007776 | | 3 1 1 1 | 12 35 1 2 | 12 78 | (-) 7712 | 0.004043 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.013279 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.006415 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.007534 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.008746 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.006791 | | 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | -0.005361 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.008117 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.004037 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004458 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.006077 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.006515 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005700 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005547 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.004744 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.005540 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.007582 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.006643 | | 4 1 2 1 | 2 35 1 2 | 48 78 | (-) 7748 | 0.004210 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.004095 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.004754 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.010208 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006153 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.013986 | | 4 1 2 1 | 10 38 1 2 | 56 81 | (-) 8056 | -0.004181 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006762 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005128 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | -0.004032 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.008166 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005281 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.010664 | | 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | 0.005439 | | 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | -0.005492 | | 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | 0.005356 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004973 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.006602 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.004095 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.004754 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.010208 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006153 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.013986 | | 1 1 3 1 | 19 18 1 2 | 76 61 | (-) 6076 | -0.004181 | | 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | -0.004997 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | 0.006352 | | 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | -0.004296 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.006268 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.004557 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006616 | | 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | -0.004299 | | 1 1 3 1 | 8 34 1 2 | 65 77 | (-) 7665 | -0.004020 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.016980 | | 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.006633 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.006855 | | 1 1 3 1 | 14 35 1 2 | 71 78 | (-) 7771 | -0.004210 | | 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | -0.004297 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | 0.008378 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | 0.009162 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.005862 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.005850 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004216 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.015367 | | 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.004103 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.007998 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005700 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.016847 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.009591 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | -0.004794 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | -0.004931 | | 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | 0.004087 | | 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | 0.006407 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.009740 | | 1 1 3 1 | 43 38 1 2 | 100 81 | (-) 8100 | 0.004369 | | 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | 0.004732 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.004360 | | 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | -0.004751 | | 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | -0.005348 | | 1 1 3 1 | 4 41 1 2 | 61 84 | (-) 8361 | 0.004270 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.005538 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.004409 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | -0.006377 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | 0.004468 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.005756 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006729 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.005942 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.007528 | | 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | -0.004350 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006762 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004216 | | 3 2 2 1 | 12 18 1 1 | 34 18 | (-) 14390 | -0.004369 | | 3 2 2 1 | 20 14 1 2 | 42 37 | (+) 15690 | -0.004206 | | 3 2 2 1 | 6 18 1 2 | 28 41 | (-) 15948 | -0.004210 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005700 | | 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | 0.004299 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.005862 | | 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | 0.005361 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.005555 | | 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | -0.005755 | | 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.004493 | | 4 1 1 2 | 5 29 2 1 | 16 75 | (-) 18248 | -0.004210 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005700 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.004015 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.005422 | | 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | -0.005626 | | 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | -0.005764 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006763 | | 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | 0.005771 | | 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | -0.004586 | | 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | -0.005426 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.006619 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.009343 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | -0.006723 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.005555 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.004192 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.004487 | | 2 1 3 2 | 21 23 1 1 | 66 69 | (-) 17890 | 0.003972 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.005190 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (-) 17949 | -0.004127 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (+) 17951 | -0.004206 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | 0.006206 | | 2 1 3 2 | 6 30 1 1 | 51 76 | (-) 18351 | -0.004291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199023 Printed all double excitations greater than 0.003948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6557 % Double Excitation Contribution (+/-): 0.2828 % / 1.0615 % ||T1||/||T2|| : 8.5665 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 | 59 | | 0.784280 | | 1 3 | 3 1 | 60 | | -0.580032 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.029403 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.034813 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.025444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023189 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= 0.478519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355313 9.668549 2 0.403017 10.966642 3 0.478518 13.021136 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.764204775023984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6700 % Double Excitation Contribution (+/-): 0.2992 % / 1.0308 % ||T1||/||T2|| : 8.6132 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 | 58 | | 0.937404 | | 1 3 | 4 1 | 61 | | 0.256247 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.032735 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.037725 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.025631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0259 % Double Excitation Contribution (+/-): 0.1852 % / 0.7889 % ||T1||/||T2|| : 10.0825 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 | 58 | | 0.206695 | | 1 3 | 2 1 | 59 | | 0.547047 | | 1 3 | 3 1 | 60 | | 0.741632 | | 1 3 | 4 1 | 61 | | -0.230561 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004134 | | 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.006605 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008666 | | 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004054 | | 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.006407 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.009740 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.005942 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.007528 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.004226 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.010724 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.007133 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.005049 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.008719 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.005432 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.004347 | | 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | -0.005519 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.007644 | | 3 1 1 1 | 5 35 1 2 | 5 78 | (-) 7705 | -0.004469 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.007776 | | 3 1 1 1 | 12 35 1 2 | 12 78 | (-) 7712 | 0.004043 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.013280 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.006415 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.007534 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.008746 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.006791 | | 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | -0.005361 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.008117 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.004037 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004458 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.006077 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.006515 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005700 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005547 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.004744 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.005540 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.007582 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.006643 | | 4 1 2 1 | 2 35 1 2 | 48 78 | (-) 7748 | 0.004210 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.004094 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.004754 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.010208 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006153 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.013986 | | 4 1 2 1 | 10 38 1 2 | 56 81 | (-) 8056 | -0.004181 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006762 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005128 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | -0.004032 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.008166 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005281 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.010664 | | 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | 0.005440 | | 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | -0.005492 | | 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | 0.005356 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004973 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.006602 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.004094 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.004754 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.010208 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006153 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.013986 | | 1 1 3 1 | 19 18 1 2 | 76 61 | (-) 6076 | -0.004181 | | 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | -0.004997 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | 0.006352 | | 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | -0.004296 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.006268 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.004556 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006616 | | 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | -0.004299 | | 1 1 3 1 | 8 34 1 2 | 65 77 | (-) 7665 | -0.004020 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.016980 | | 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.006633 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.006855 | | 1 1 3 1 | 14 35 1 2 | 71 78 | (-) 7771 | -0.004210 | | 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | -0.004297 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | 0.008378 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | 0.009162 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.005862 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.005850 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004216 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.015367 | | 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.004103 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.007998 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005700 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.016847 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.009591 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | -0.004794 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | -0.004931 | | 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | 0.004087 | | 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | 0.006407 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.009740 | | 1 1 3 1 | 43 38 1 2 | 100 81 | (-) 8100 | 0.004369 | | 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | 0.004732 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.004360 | | 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | -0.004751 | | 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | -0.005348 | | 1 1 3 1 | 4 41 1 2 | 61 84 | (-) 8361 | 0.004270 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.005538 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.004409 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | -0.006377 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | 0.004468 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.005756 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006729 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.005942 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.007528 | | 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | -0.004350 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006762 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004216 | | 3 2 2 1 | 12 18 1 1 | 34 18 | (-) 14390 | -0.004369 | | 3 2 2 1 | 20 14 1 2 | 42 37 | (+) 15690 | -0.004206 | | 3 2 2 1 | 6 18 1 2 | 28 41 | (-) 15948 | -0.004210 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005700 | | 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | 0.004299 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.005862 | | 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | 0.005361 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.005555 | | 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | -0.005755 | | 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.004493 | | 4 1 1 2 | 5 29 2 1 | 16 75 | (-) 18248 | -0.004210 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005700 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.004015 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.005422 | | 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | -0.005626 | | 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | -0.005764 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006763 | | 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | 0.005771 | | 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | -0.004586 | | 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | -0.005426 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.006619 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.009343 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | -0.006723 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.005555 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.004192 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.004487 | | 2 1 3 2 | 21 23 1 1 | 66 69 | (-) 17890 | 0.003972 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.005190 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (-) 17949 | -0.004127 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (+) 17951 | -0.004206 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | 0.006206 | | 2 1 3 2 | 6 30 1 1 | 51 76 | (-) 18351 | -0.004291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199023 Printed all double excitations greater than 0.003948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6557 % Double Excitation Contribution (+/-): 0.2828 % / 1.0615 % ||T1||/||T2|| : 8.5665 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 | 59 | | 0.784277 | | 1 3 | 3 1 | 60 | | -0.580036 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.029403 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.034813 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.025444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023189 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= 0.403017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355378 9.670328 2 0.403084 10.968480 Converged root to diff. -0.000068 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.839638515461388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6782 % Double Excitation Contribution (+/-): 0.2970 % / 1.0248 % ||T1||/||T2|| : 8.6402 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 | 58 | | 0.937467 | | 1 3 | 4 1 | 61 | | 0.256204 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.032523 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.037535 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.025436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0292 % Double Excitation Contribution (+/-): 0.1844 % / 0.7864 % ||T1||/||T2|| : 10.0998 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 | 58 | | 0.206655 | | 1 3 | 2 1 | 59 | | 0.547089 | | 1 3 | 3 1 | 60 | | 0.741644 | | 1 3 | 4 1 | 61 | | -0.230558 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.004132 | | 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.006596 | | 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008652 | | 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004050 | | 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.006396 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.009725 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.005941 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.007526 | | 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.004218 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.010658 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.007100 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.005039 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.008669 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.005410 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.004341 | | 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | -0.005494 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.007620 | | 3 1 1 1 | 5 35 1 2 | 5 78 | (-) 7705 | -0.004459 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.007765 | | 3 1 1 1 | 12 35 1 2 | 12 78 | (-) 7712 | 0.004041 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.013223 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.006406 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.007496 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.008705 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.006770 | | 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | -0.005353 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.008105 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.004031 | | 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004457 | | 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.006075 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.006510 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005698 | | 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005544 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.004732 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.005530 | | 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.007568 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.006629 | | 4 1 2 1 | 2 35 1 2 | 48 78 | (-) 7748 | 0.004209 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.004085 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.004748 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.010194 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006145 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.013968 | | 4 1 2 1 | 10 38 1 2 | 56 81 | (-) 8056 | -0.004178 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006756 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005118 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | -0.004027 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.008154 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005273 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.010649 | | 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | 0.005432 | | 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | -0.005483 | | 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | 0.005353 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004972 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.006600 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.004085 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.004748 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.010194 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006145 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.013968 | | 1 1 3 1 | 19 18 1 2 | 76 61 | (-) 6076 | -0.004178 | | 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | -0.004987 | | 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | 0.006343 | | 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | -0.004293 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.006237 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.004539 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006607 | | 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | -0.004292 | | 1 1 3 1 | 8 34 1 2 | 65 77 | (-) 7665 | -0.004018 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.016927 | | 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.006622 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.006849 | | 1 1 3 1 | 14 35 1 2 | 71 78 | (-) 7771 | -0.004209 | | 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | -0.004295 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | 0.008360 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | 0.009152 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.005854 | | 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.005847 | | 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004213 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.015314 | | 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.004096 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.007988 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005698 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.016806 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.009577 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | -0.004777 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | -0.004917 | | 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | 0.004084 | | 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | 0.006396 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.009725 | | 1 1 3 1 | 43 38 1 2 | 100 81 | (-) 8100 | 0.004364 | | 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | 0.004725 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | 0.004355 | | 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | -0.004742 | | 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | -0.005339 | | 1 1 3 1 | 4 41 1 2 | 61 84 | (-) 8361 | 0.004260 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.005527 | | 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.004400 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | -0.006365 | | 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | 0.004461 | | 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.005749 | | 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006719 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.005941 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.007526 | | 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | -0.004347 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006756 | | 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004213 | | 3 2 2 1 | 12 18 1 1 | 34 18 | (-) 14390 | -0.004364 | | 3 2 2 1 | 20 14 1 2 | 42 37 | (+) 15690 | -0.004197 | | 3 2 2 1 | 6 18 1 2 | 28 41 | (-) 15948 | -0.004209 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005698 | | 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | 0.004292 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.005854 | | 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | 0.005353 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.005540 | | 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | -0.005746 | | 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.004485 | | 4 1 1 2 | 5 29 2 1 | 16 75 | (-) 18248 | -0.004209 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005698 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.004003 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.005395 | | 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | -0.005615 | | 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | -0.005752 | | 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006750 | | 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | 0.005763 | | 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | -0.004580 | | 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | -0.005423 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.006569 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.009297 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | -0.006695 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.005540 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.004179 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.004469 | | 2 1 3 2 | 21 23 1 1 | 66 69 | (-) 17890 | 0.003965 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.005178 | | 2 1 3 2 | 12 24 1 1 | 57 70 | (-) 17949 | -0.004119 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (+) 17951 | -0.004197 | | 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | 0.006197 | | 2 1 3 2 | 6 30 1 1 | 51 76 | (-) 18351 | -0.004288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199027 Printed all double excitations greater than 0.003941 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.355378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355418 9.671421 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.887304559650261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6827 % Double Excitation Contribution (+/-): 0.2958 % / 1.0215 % ||T1||/||T2|| : 8.6553 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 | 58 | | 0.937503 | | 1 3 | 4 1 | 61 | | 0.256178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.032416 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.037435 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.025340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198678 Printed all double excitations greater than 0.022954 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 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= 0.562412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5172443232 14.0749340100 2 0.5209492406 14.1757499390 3 0.5615834740 15.2814636776 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.725478419139677 @@ 4 2 -459.721773501806183 @@ 4 3 -459.681139268354059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3635 % Double Excitation Contribution : 4.6365 % ||T1||/||T2|| : 4.5352 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 | 46 | | 0.687220 | | 3 2 | 1 1 | 23 | | 0.687220 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.056311 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063968 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.056311 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195308 Printed all double excitations greater than 0.043065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5335 % Double Excitation Contribution : 4.4665 % ||T1||/||T2|| : 4.6248 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 | 46 | | -0.687499 | | 3 2 | 1 1 | 23 | | 0.687499 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053707 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053707 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053707 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195482 Printed all double excitations greater than 0.042268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8944 % Double Excitation Contribution : 4.1056 % ||T1||/||T2|| : 4.8329 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 | 47 | | -0.687402 | | 3 2 | 2 1 | 24 | | 0.687396 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.009894 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.011214 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.009894 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.011214 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.010317 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.012172 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.017039 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.033183 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.016586 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.012602 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.011400 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.022108 | | 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | 0.009216 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.008362 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.020108 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.033183 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.016586 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.022108 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | -0.008362 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.020108 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.033184 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.022108 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.016586 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | 0.008362 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.020108 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.010317 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.012603 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.012172 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.011400 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.017039 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.033184 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.022108 | | 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | -0.009216 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.016586 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.008362 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.020108 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.012232 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.016176 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.012232 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.012232 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.016176 | | 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | -0.008343 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.016177 | | 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | 0.008343 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.008343 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.008343 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.012232 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.016177 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.020926 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012269 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.011435 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.012666 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.018182 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.010565 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.012187 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.014591 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.020190 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008537 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.011498 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.008880 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018815 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.009425 | | 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | -0.008708 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.020926 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012269 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.016421 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.012324 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.010538 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.016421 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.012029 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.012324 | | 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | -0.008821 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018815 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.016421 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.012324 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.009475 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.009491 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018463 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.020926 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.010063 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.012269 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.034913 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.016567 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.014551 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018815 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.010814 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.008111 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018815 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.013905 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.010538 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.009491 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.012029 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.012324 | | 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | 0.008821 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.013905 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.018463 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.020926 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.010063 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.012269 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.018182 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.010565 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018815 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.020190 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.011498 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.008881 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018815 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.009475 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.011435 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.016421 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.034913 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.016567 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.014551 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018815 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.012666 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.012187 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.014591 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.010814 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008537 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.008111 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018815 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.009426 | | 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | 0.008709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195851 Printed all double excitations greater than 0.008105 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= 0.561583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517245 14.074951 2 0.520950 14.175763 3 0.561584 15.281482 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 -459.681138599845269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3635 % Double Excitation Contribution : 4.6365 % ||T1||/||T2|| : 4.5352 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 | 46 | | 0.687220 | | 3 2 | 1 1 | 23 | | 0.687220 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.056311 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063968 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.056311 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195308 Printed all double excitations greater than 0.043065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5335 % Double Excitation Contribution : 4.4665 % ||T1||/||T2|| : 4.6248 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 | 46 | | -0.687499 | | 3 2 | 1 1 | 23 | | 0.687499 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053707 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053707 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053707 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195482 Printed all double excitations greater than 0.042268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8944 % Double Excitation Contribution : 4.1056 % ||T1||/||T2|| : 4.8329 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 | 47 | | -0.687402 | | 3 2 | 2 1 | 24 | | 0.687396 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.009894 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.011214 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.009894 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.011214 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.010317 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.012172 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.017039 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.033183 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.016586 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.012602 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.011400 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.022108 | | 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | 0.009216 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.008362 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.020108 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.033183 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.016586 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.022108 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | -0.008362 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.020108 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.033184 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.022108 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.016586 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | 0.008362 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.020108 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.010317 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.012603 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.012172 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.011400 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.017039 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.033184 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.022108 | | 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | -0.009216 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.016586 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.008362 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.020108 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.012232 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.016176 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.012232 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.012232 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.016176 | | 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | -0.008343 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.016177 | | 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | 0.008343 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.008343 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.008343 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.012232 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.016177 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.020926 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012269 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.011435 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.012666 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.018182 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.010565 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.012187 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.014591 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.020190 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008537 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.011498 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.008880 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018815 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.009425 | | 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | -0.008708 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.020926 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012269 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.016421 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.012324 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.010538 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.016421 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.012029 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.012324 | | 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | -0.008821 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018815 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.016421 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.012324 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.009475 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.009491 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018463 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.020926 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.010063 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.012269 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.034913 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.016567 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.014551 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018815 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.010814 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.008111 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018815 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.013905 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.010538 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.009491 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.012029 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.012324 | | 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | 0.008821 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.013905 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.018463 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.020926 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.010063 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.012269 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.018182 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.010565 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018815 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.020190 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.011498 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.008881 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018815 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.009475 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.011435 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.016421 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.034913 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.016567 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.014551 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018815 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.012666 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.012187 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.014591 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.010814 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008537 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.008111 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018815 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.009426 | | 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | 0.008709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195851 Printed all double excitations greater than 0.008105 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= 0.520950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517293 14.076253 2 0.520993 14.176940 Converged root to diff. -0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.721729774841378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3758 % Double Excitation Contribution : 4.6242 % ||T1||/||T2|| : 4.5415 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 | 46 | | 0.687266 | | 3 2 | 1 1 | 23 | | 0.687266 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.056187 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063866 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.056187 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195321 Printed all double excitations greater than 0.043008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5450 % Double Excitation Contribution : 4.4550 % ||T1||/||T2|| : 4.6311 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 | 46 | | -0.687541 | | 3 2 | 1 1 | 23 | | 0.687541 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053591 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053591 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053591 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195494 Printed all double excitations greater than 0.042214 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.517293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517296 14.076327 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.725427239383976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3758 % Double Excitation Contribution : 4.6242 % ||T1||/||T2|| : 4.5415 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 | 46 | | 0.687266 | | 3 2 | 1 1 | 23 | | 0.687266 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.056187 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063866 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.056187 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195321 Printed all double excitations greater than 0.043008 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 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= 0.537633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5066143368 13.7856773651 2 0.5219237285 14.2022671047 3 0.5374793654 14.6255575164 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.736108405571258 @@ 4 2 -459.720799013869396 @@ 4 3 -459.705243376991007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8389 % Double Excitation Contribution (+/-): 0.2132 % / 0.9479 % ||T1||/||T2|| : 9.2264 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 | 46 | | 0.697784 | | 3 2 | 1 1 | 23 | | 0.697784 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025808 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6228 % Double Excitation Contribution (+/-): 0.2318 % / 1.1454 % ||T1||/||T2|| : 8.4624 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 | 46 | | -0.698837 | | 3 2 | 1 1 | 23 | | 0.698837 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031158 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198618 Printed all double excitations greater than 0.023471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0885 % Double Excitation Contribution (+/-): 0.1537 % / 0.7578 % ||T1||/||T2|| : 10.4265 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 | 47 | | 0.694656 | | 3 2 | 2 1 | 24 | | 0.694656 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003902 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003902 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005413 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005742 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005413 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005742 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004655 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005254 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.004352 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.008310 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005552 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.005824 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.005037 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.004896 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.016731 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008433 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004461 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.010431 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.004134 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.009598 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.004896 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.016731 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004461 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.010431 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008433 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.004134 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.009598 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004655 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005254 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.004352 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.008310 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.005824 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.005037 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005552 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005873 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005412 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.004038 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | -0.006552 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.005343 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.004038 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.004229 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | -0.006552 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | -0.008377 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004393 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | 0.007101 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | -0.008377 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005572 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (+) 6750 | -0.004046 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004393 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003932 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003932 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005412 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005873 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.005622 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.007411 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004325 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.009161 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004967 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005330 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004251 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.006108 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | 0.004153 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.007384 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007478 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.004015 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004471 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005907 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004605 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004975 | | 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | 0.004559 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006114 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.005338 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.004863 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.008531 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.006015 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | -0.003993 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.003859 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006331 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.004435 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009630 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.004782 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.009380 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006534 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.010932 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.005125 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006213 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.017334 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005788 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006851 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006239 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005349 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003915 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.005013 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.005338 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.004782 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.006015 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | -0.003993 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.003859 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006331 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.004435 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.005013 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.009380 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006534 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.010932 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.005125 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006213 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006114 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.009161 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005330 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009630 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004967 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007478 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005907 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004605 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.005622 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.007411 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.004863 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.008531 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.017334 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005788 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006851 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006239 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004325 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004251 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.006108 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | 0.004153 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.007384 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005349 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.004015 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004471 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003915 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004975 | | 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | 0.004559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.003819 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= 0.537479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506614 13.785676 2 0.521924 14.202266 3 0.537479 14.625558 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.705243350672561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8389 % Double Excitation Contribution (+/-): 0.2132 % / 0.9479 % ||T1||/||T2|| : 9.2264 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 | 46 | | 0.697784 | | 3 2 | 1 1 | 23 | | 0.697784 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025808 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6228 % Double Excitation Contribution (+/-): 0.2318 % / 1.1454 % ||T1||/||T2|| : 8.4624 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 | 46 | | -0.698837 | | 3 2 | 1 1 | 23 | | 0.698837 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031158 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198618 Printed all double excitations greater than 0.023471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0885 % Double Excitation Contribution (+/-): 0.1537 % / 0.7578 % ||T1||/||T2|| : 10.4265 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 | 47 | | 0.694656 | | 3 2 | 2 1 | 24 | | 0.694656 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003902 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003902 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005413 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005742 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005413 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005742 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004655 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005254 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.004352 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.008310 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005552 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.005824 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.005037 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.004896 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.016731 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008433 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004461 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.010431 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.004134 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.009598 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.004896 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.016731 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004461 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.010431 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008433 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.004134 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.009598 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004655 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005254 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.004352 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.008310 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.005824 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.005037 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005552 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005873 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005412 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.004038 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | -0.006552 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.005343 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.004038 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.004229 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | -0.006552 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | -0.008377 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004393 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | 0.007101 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | -0.008377 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005572 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (+) 6750 | -0.004046 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004393 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003932 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003932 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005412 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005873 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.005622 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.007411 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004325 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.009161 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004967 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005330 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004251 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.006108 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | 0.004153 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.007384 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007478 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.004015 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004471 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005907 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004605 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004975 | | 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | 0.004559 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006114 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.005338 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.004863 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.008531 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.006015 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | -0.003993 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.003859 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006331 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.004435 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009630 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.004782 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.009380 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006534 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.010932 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.005125 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006213 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.017334 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005788 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006851 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006239 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005349 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003915 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.005013 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.005338 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.004782 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.006015 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | -0.003993 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.003859 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006331 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.004435 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.005013 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.009380 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006534 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.010932 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.005125 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006213 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006114 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.009161 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005330 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009630 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004967 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007478 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005907 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004605 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.005622 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.007411 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.004863 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.008531 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.017334 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005788 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006851 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006239 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004325 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004251 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.006108 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | 0.004153 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.007384 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005349 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.004015 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004471 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003915 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004975 | | 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | 0.004559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.003819 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= 0.521924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506609 13.785542 2 0.521941 14.202743 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.720781523436074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8389 % Double Excitation Contribution (+/-): 0.2132 % / 0.9479 % ||T1||/||T2|| : 9.2264 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 | 46 | | 0.697784 | | 3 2 | 1 1 | 23 | | 0.697784 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025808 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6243 % Double Excitation Contribution (+/-): 0.2314 % / 1.1443 % ||T1||/||T2|| : 8.4670 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 | 46 | | -0.698843 | | 3 2 | 1 1 | 23 | | 0.698843 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031138 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.023458 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.506609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506642 13.786436 Converged root to diff. -0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.736080512006765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8411 % Double Excitation Contribution (+/-): 0.2128 % / 0.9461 % ||T1||/||T2|| : 9.2354 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 | 46 | | 0.697792 | | 3 2 | 1 1 | 23 | | 0.697792 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025764 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198838 Printed all double excitations greater than 0.021530 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.9924789756 Total MP2 energy: -460.2153958482 Total CC2 energy: -460.2159222632 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5222851 | 14.21210 | 114628.331 | 97.64 | | ^1A1 | 2 | 0.5471504 | 14.88872 | 120085.621 | 96.40 | | ^1A1 | 3 | 0.5686150 | 15.47280 | 124796.568 | 96.77 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4886571 | 13.29704 | 107247.833 | 99.42 | | ^3A1 | 2 | 0.5066760 | 13.78735 | 111202.519 | 99.41 | | ^3A1 | 3 | 0.5101291 | 13.88132 | 111960.403 | 99.23 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3696399 | 10.05841 | 81126.578 | 96.88 | | ^1B1 | 2 | 0.4423342 | 12.03653 | 97081.140 | 97.41 | | ^1B1 | 3 | 0.4914550 | 13.37317 | 107861.907 | 96.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3578642 | 9.73798 | 78542.113 | 99.07 | | ^3B1 | 2 | 0.4063487 | 11.05731 | 89183.240 | 99.37 | | ^3B1 | 3 | 0.4823884 | 13.12646 | 105872.011 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3696399 | 10.05841 | 81126.578 | 96.88 | | ^1B2 | 2 | 0.4423342 | 12.03653 | 97081.140 | 97.41 | | ^1B2 | 3 | 0.4914550 | 13.37317 | 107861.907 | 96.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3578642 | 9.73798 | 78542.113 | 99.07 | | ^3B2 | 2 | 0.4063487 | 11.05731 | 89183.240 | 99.37 | | ^3B2 | 3 | 0.4823884 | 13.12646 | 105872.011 | 99.10 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5222854 | 14.21211 | 114628.388 | 97.13 | | ^1A2 | 2 | 0.5259641 | 14.31221 | 115435.775 | 97.28 | | ^1A2 | 3 | 0.5684372 | 15.46796 | 124757.546 | 97.62 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5101295 | 13.88133 | 111960.478 | 99.24 | | ^3A2 | 2 | 0.5271256 | 14.34382 | 115690.695 | 99.12 | | ^3A2 | 3 | 0.5415213 | 14.73554 | 118850.183 | 99.43 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.6936371533 2 ^1A1 -459.6687719096 3 ^1A1 -459.6473072558 1 ^3A1 -459.7272651780 2 ^3A1 -459.7092463008 3 ^3A1 -459.7057931278 1 ^1B1 -459.8462823719 2 ^1B1 -459.7735880368 3 ^1B1 -459.7244672479 1 ^3B1 -459.8580580598 2 ^3B1 -459.8095735176 3 ^3B1 -459.7335338816 1 ^1B2 -459.8462823719 2 ^1B2 -459.7735880368 3 ^1B2 -459.7244672479 1 ^3B2 -459.8580580598 2 ^3B2 -459.8095735176 3 ^3B2 -459.7335338816 1 ^1A2 -459.6936368932 2 ^1A2 -459.6899581660 3 ^1A2 -459.6474850553 1 ^3A2 -459.7057927847 2 ^3A2 -459.6887966654 3 ^3A2 -459.6744009791 Total SCF energy: -459.9924789756 Total RSTAR energy: -460.2159222632 Total CCSD energy: -460.2335318171 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5190718 | 14.12466 | 113923.098 | 96.71 | | ^1A1 | 2 | 0.5425311 | 14.76302 | 119071.817 | 94.99 | | ^1A1 | 3 | 0.5660852 | 15.40396 | 124241.336 | 95.69 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4874240 | 13.26348 | 106977.198 | 99.26 | | ^3A1 | 2 | 0.5033521 | 13.69691 | 110473.020 | 99.18 | | ^3A1 | 3 | 0.5080170 | 13.82384 | 111496.835 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3688087 | 10.03579 | 80944.148 | 96.17 | | ^1B1 | 2 | 0.4385959 | 11.93480 | 96260.671 | 96.31 | | ^1B1 | 3 | 0.4886510 | 13.29687 | 107246.498 | 95.99 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3568426 | 9.71018 | 78317.897 | 98.91 | | ^3B1 | 2 | 0.4036195 | 10.98305 | 88584.247 | 99.15 | | ^3B1 | 3 | 0.4801958 | 13.06679 | 105390.799 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3688087 | 10.03579 | 80944.148 | 96.17 | | ^1B2 | 2 | 0.4385959 | 11.93480 | 96260.671 | 96.31 | | ^1B2 | 3 | 0.4886510 | 13.29687 | 107246.498 | 95.99 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3568426 | 9.71018 | 78317.897 | 98.91 | | ^3B2 | 2 | 0.4036195 | 10.98305 | 88584.247 | 99.15 | | ^3B2 | 3 | 0.4801958 | 13.06679 | 105390.799 | 98.89 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5190717 | 14.12466 | 113923.060 | 96.06 | | ^1A2 | 2 | 0.5227709 | 14.22532 | 114734.948 | 96.26 | | ^1A2 | 3 | 0.5624125 | 15.30402 | 123435.268 | 96.33 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5080157 | 13.82381 | 111496.557 | 99.03 | | ^3A2 | 2 | 0.5233574 | 14.24128 | 114863.665 | 98.84 | | ^3A2 | 3 | 0.5376329 | 14.62974 | 117996.783 | 99.19 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7144599855 2 ^1A1 -459.6910006967 3 ^1A1 -459.6674466336 1 ^3A1 -459.7461078328 2 ^3A1 -459.7301796977 3 ^3A1 -459.7255148507 1 ^1B1 -459.8647231405 2 ^1B1 -459.7949359230 3 ^1B1 -459.7448808113 1 ^3B1 -459.8766892209 2 ^3B1 -459.8299122854 3 ^3B1 -459.7533360007 1 ^1B2 -459.8647231405 2 ^1B2 -459.7949359230 3 ^1B2 -459.7448808113 1 ^3B2 -459.8766892209 2 ^3B2 -459.8299122854 3 ^3B2 -459.7533360007 1 ^1A2 -459.7144601577 2 ^1A2 -459.7107609237 3 ^1A2 -459.6711193467 1 ^3A2 -459.7255161183 2 ^3A2 -459.7101744441 3 ^3A2 -459.6958989082 Total SCF energy: -459.9924789756 Total RSTAR energy: -460.2335318171 Total CC3 energy: -460.2427227424 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5172993 | 14.07643 | 113534.070 | 96.17 | | ^1A1 | 2 | 0.5398913 | 14.69119 | 118492.450 | 93.72 | | ^1A1 | 3 | 0.5628134 | 15.31493 | 123523.260 | 94.67 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4868542 | 13.24798 | 106852.154 | 99.14 | | ^3A1 | 2 | 0.5028884 | 13.68429 | 110371.247 | 99.04 | | ^3A1 | 3 | 0.5066402 | 13.78638 | 111194.674 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3668173 | 9.98161 | 80507.090 | 95.42 | | ^1B1 | 2 | 0.4372063 | 11.89699 | 95955.691 | 95.81 | | ^1B1 | 3 | 0.4864652 | 13.23739 | 106766.778 | 95.23 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3554182 | 9.67142 | 78005.274 | 98.68 | | ^3B1 | 2 | 0.4030842 | 10.96848 | 88466.761 | 99.03 | | ^3B1 | 3 | 0.4785180 | 13.02114 | 105022.554 | 98.66 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3668173 | 9.98161 | 80507.090 | 95.42 | | ^1B2 | 2 | 0.4372063 | 11.89699 | 95955.691 | 95.81 | | ^1B2 | 3 | 0.4864652 | 13.23739 | 106766.778 | 95.23 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3554182 | 9.67142 | 78005.274 | 98.68 | | ^3B2 | 2 | 0.4030842 | 10.96848 | 88466.761 | 99.03 | | ^3B2 | 3 | 0.4785180 | 13.02114 | 105022.554 | 98.66 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5172955 | 14.07633 | 113533.239 | 95.38 | | ^1A2 | 2 | 0.5209930 | 14.17694 | 114344.738 | 95.55 | | ^1A2 | 3 | 0.5615841 | 15.28148 | 123253.472 | 95.89 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5066422 | 13.78644 | 111195.116 | 98.84 | | ^3A2 | 2 | 0.5219412 | 14.20274 | 114552.856 | 98.62 | | ^3A2 | 3 | 0.5374794 | 14.62556 | 117963.090 | 99.09 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7254234525 2 ^1A1 -459.7028314104 3 ^1A1 -459.6799093535 1 ^3A1 -459.7558684997 2 ^3A1 -459.7398343354 3 ^3A1 -459.7360825227 1 ^1B1 -459.8759054480 2 ^1B1 -459.8055164417 3 ^1B1 -459.7562575015 1 ^3B1 -459.8873045597 2 ^3B1 -459.8396385155 3 ^3B1 -459.7642047750 1 ^1B2 -459.8759054480 2 ^1B2 -459.8055164417 3 ^1B2 -459.7562575015 1 ^3B2 -459.8873045597 2 ^3B2 -459.8396385155 3 ^3B2 -459.7642047750 1 ^1A2 -459.7254272394 2 ^1A2 -459.7217297748 3 ^1A2 -459.6811385998 1 ^3A2 -459.7360805120 2 ^3A2 -459.7207815234 3 ^3A2 -459.7052433507 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 6725.541 1697.971 Date and time (Linux) : Thu Jan 23 08:50:23 2020 Host name : nazare034.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 52 minutes 9 seconds Total wall time used in DALTON: 28 minutes 19 seconds Date and time (Linux) : Thu Jan 23 08:50:23 2020 Host name : nazare034.cluster