************************************************************************ *************** 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) : Wed Jan 22 18:34:18 2020 Host name : nazare074.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 1.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 0.04201993 Isotope 1 1 : 0.00000000 0.00000000 -1.45798007 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-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 -1.4579800698 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0420199302 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.617206 0.000000 1.000000 0.000000 IC 0.617206 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 818817.20 MHz ( 27.312802 cm-1) @ Nuclear repulsion energy : 11.333333333333 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 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 -0.74364126 -1.89014742 -6.30485312 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 1.76 seconds Total CPU time used in HERMIT: 2.07 seconds Total wall time used in HERMIT: 0.53 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884945 -10.710979 -8.075972 -2.624037 -0.657279 -0.249995 -0.222224 -0.038557 -0.012161 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 18:34:19 2020 Host name : nazare074.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 0.78 seconds WALL time used in FORMSUP is 0.20 seconds @ 1 -459.429213849 2.54D+00 -4.59D+02 5 2 2 0 Virial theorem: -V/T = 2.000354 @ MULPOP H 0.28; Cl -0.28; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.700537387 5.96D-01 -2.71D-01 5 2 2 0 Virial theorem: -V/T = 1.993844 @ MULPOP H 0.16; Cl -0.16; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.716094632 1.35D-01 -1.56D-02 5 2 2 0 Virial theorem: -V/T = 1.995714 @ MULPOP H 0.20; Cl -0.20; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -459.717670353 3.13D-02 -1.58D-03 5 2 2 0 Virial theorem: -V/T = 1.995374 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 5 -459.717784918 4.44D-03 -1.15D-04 5 2 2 0 Virial theorem: -V/T = 1.995395 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 6 -459.717787855 9.49D-04 -2.94D-06 5 2 2 0 Virial theorem: -V/T = 1.995395 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 7 -459.717788001 2.01D-04 -1.46D-07 5 2 2 0 Virial theorem: -V/T = 1.995395 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 8 -459.717788007 2.66D-05 -6.85D-09 5 2 2 0 Virial theorem: -V/T = 1.995395 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 9 -459.717788008 4.08D-06 -9.88D-11 5 2 2 0 Virial theorem: -V/T = 1.995395 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 10 -459.717788008 6.63D-07 -1.25D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -459.717788007519 6.63D-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 -104.80599116 -10.56538097 -8.04051448 -1.26735501 -0.70892635 0.12194189 0.23400867 0.30410499 0.50892497 0.50930107 0.74023482 0.93001907 0.98361533 1.22668747 1.46170029 1.52268241 1.71077836 1.74440761 2.13244248 2.31614642 2.52749272 2.62602366 3.13505795 3.46885650 3.92793635 2 B1 -8.02384941 -0.49094280 0.29163970 0.46270824 0.88653948 1.10866996 1.35385754 1.54736737 1.80920294 2.28997540 2.37753983 3.56084415 3.81945932 3.90515228 4.28035498 4.44678323 5.16795523 5.49011037 6.61848612 7.04793834 8.12600134 9.03276547 3 B2 -8.02384941 -0.49094280 0.29163970 0.46270824 0.88653948 1.10866996 1.35385754 1.54736737 1.80920294 2.28997540 2.37753983 3.56084415 3.81945932 3.90515228 4.28035498 4.44678323 5.16795523 5.49011037 6.61848612 7.04793834 8.12600134 9.03276547 4 A2 0.50892497 1.46170029 1.52268241 2.62602366 3.92793635 3.99921657 4.22446413 4.54611389 7.86949753 8.61923053 8.87179539 E(LUMO) : 0.12194189 au (symmetry 1) - E(HOMO) : -0.49094280 au (symmetry 2) ------------------------------------------ gap : 0.61288469 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.260 0.319 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.717788007519 @ Nuclear repulsion: 11.333333333333 @ Electronic energy: -471.051121340853 @ Final gradient norm: 0.000000663006 Date and time (Linux) : Wed Jan 22 18:34:19 2020 Host name : nazare074.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 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 0.0197 0.0417 -1.0222 -0.8396 -0.0190 -0.1784 2 H :s -0.0007 -0.0041 -0.0032 0.0901 0.0898 0.0566 -0.4909 3 H :s 0.0000 -0.0159 -0.0287 0.4660 0.4420 0.9674 -8.9029 4 H :s 0.0000 -0.0065 -0.0115 0.2989 0.2491 4.4404 -0.8132 5 H :pz 0.0002 0.0019 0.0011 -0.0163 -0.0079 0.0725 -0.0851 6 H :pz -0.0010 -0.0007 0.0108 -0.0215 -0.0119 -0.3224 0.0790 7 H :pz 0.0000 -0.0015 -0.0005 0.0011 0.0569 0.6932 -2.0492 11 H :dxx -0.0001 -0.0002 0.0002 0.0013 0.0062 0.0579 0.0433 12 H :dyy -0.0001 -0.0002 0.0002 0.0013 0.0062 0.0579 0.0433 13 H :dzz -0.0001 -0.0001 0.0022 -0.0043 0.0062 0.1043 0.0057 14 H :fxxz 0.0001 0.0001 -0.0008 -0.0005 0.0007 0.0284 -0.0207 15 H :fyyz 0.0001 0.0001 -0.0008 -0.0005 0.0007 0.0284 -0.0207 16 H :fzzz 0.0001 0.0002 -0.0003 -0.0007 0.0011 0.0365 -0.0204 17 Cl :s -1.0001 0.0003 0.0000 0.0002 0.0002 -0.0020 -0.0023 18 Cl :s -0.0015 1.0084 -0.0065 0.0139 0.0068 -0.0421 -0.0352 19 Cl :s -0.0037 0.0289 0.0090 -0.8632 0.4199 -0.3390 0.0501 20 Cl :s -0.0006 -0.0101 -0.0063 -0.0010 0.0169 1.2609 -0.3839 21 Cl :s 0.0027 0.0206 0.0026 0.0529 -0.1534 -0.2977 6.7613 22 Cl :s 0.0009 -0.0030 -0.0057 0.1103 0.1960 -8.6326 -0.2114 23 Cl :pz 0.0027 0.0007 -0.9833 -0.0200 -0.0159 -0.1235 0.1968 24 Cl :pz 0.0090 0.0253 0.0494 0.3302 0.8563 -0.3388 0.9076 25 Cl :pz -0.0057 -0.0151 -0.0215 -0.0135 0.0144 0.8810 -1.7278 26 Cl :pz -0.0049 -0.0211 -0.0451 -0.1033 -0.0344 -1.2424 0.4772 27 Cl :pz -0.0020 -0.0061 -0.0102 -0.0690 -0.1000 1.7091 -2.8599 28 Cl :dxx 0.0004 -0.0045 -0.0016 0.0169 0.0244 0.0280 0.0468 29 Cl :dyy 0.0004 -0.0045 -0.0016 0.0169 0.0244 0.0280 0.0468 30 Cl :dzz 0.0004 -0.0010 0.0022 -0.0408 -0.0525 -0.0027 -0.0461 31 Cl :dxx -0.0002 0.0011 0.0023 -0.0258 -0.0244 0.1789 -0.1300 32 Cl :dyy -0.0002 0.0011 0.0023 -0.0258 -0.0244 0.1789 -0.1300 33 Cl :dzz 0.0000 -0.0098 -0.0121 0.0663 0.0785 0.2827 0.2135 34 Cl :dxx 0.0000 -0.0018 0.0005 -0.0038 -0.0012 0.8499 0.5376 35 Cl :dyy 0.0000 -0.0018 0.0005 -0.0038 -0.0012 0.8499 0.5376 36 Cl :dzz 0.0000 -0.0007 0.0020 -0.0198 -0.0550 0.6118 1.4795 37 Cl :fxxz 0.0002 0.0009 0.0019 -0.0034 -0.0044 0.0068 -0.0187 38 Cl :fyyz 0.0002 0.0009 0.0019 -0.0034 -0.0044 0.0068 -0.0187 39 Cl :fzzz 0.0002 0.0010 0.0018 0.0015 0.0015 -0.0075 -0.0347 40 Cl :fxxz 0.0001 0.0007 0.0023 0.0018 -0.0004 0.2264 -0.4434 41 Cl :fyyz 0.0001 0.0007 0.0023 0.0018 -0.0004 0.2264 -0.4434 42 Cl :fzzz 0.0000 0.0006 0.0022 0.0060 0.0083 0.2311 -0.5564 43 Cl :g500 0.0000 -0.0007 -0.0003 0.0031 0.0044 0.0081 0.0106 44 Cl :g500 0.0001 -0.0014 -0.0006 0.0062 0.0089 0.0161 0.0212 45 Cl :g500 0.0001 -0.0003 0.0007 -0.0048 -0.0053 0.0067 -0.0126 46 Cl :g500 0.0000 -0.0007 -0.0003 0.0031 0.0044 0.0081 0.0106 47 Cl :g500 0.0001 -0.0003 0.0007 -0.0048 -0.0053 0.0067 -0.0126 48 Cl :g500 0.0000 0.0004 0.0010 -0.0090 -0.0110 0.0040 -0.0102 Orbital 8 9 10 11 12 13 14 1 H :s -0.1736 0.0000 -0.0985 -0.8948 0.8562 -1.4565 0.8424 2 H :s 2.0406 0.0000 0.7025 3.5670 8.7574 -5.7017 6.5902 3 H :s 6.2535 0.0000 9.2960 25.6975 37.3393 -3.8489 43.3044 4 H :s -3.8346 0.0000 5.8876 0.3631 -2.2004 0.9648 4.5209 5 H :pz -0.0984 -0.0000 0.1842 -0.5003 -0.5431 0.7779 -0.2232 6 H :pz 1.1796 0.0000 -0.6181 2.6196 5.0930 -4.0386 2.6120 7 H :pz 2.1676 0.0000 3.2933 3.3031 10.2235 1.1246 13.8287 8 H :dxx 0.0033 -0.0031 0.0003 -0.0120 0.0036 -0.0160 0.0022 9 H :dyy 0.0033 0.0031 0.0003 -0.0120 0.0036 -0.0160 0.0022 10 H :dzz 0.0305 -0.0000 0.0145 -0.0045 0.0842 -0.0323 0.0492 11 H :dxx 0.1429 0.0134 0.1456 0.1212 0.6189 -0.7434 0.6400 12 H :dyy 0.1429 -0.0134 0.1456 0.1212 0.6189 -0.7434 0.6400 13 H :dzz 0.3928 0.0000 0.2157 -0.0983 1.3824 -0.6326 1.2717 14 H :fxxz -0.0369 0.0002 0.0591 -0.1886 -0.2032 0.2576 -0.0854 15 H :fyyz -0.0369 -0.0002 0.0591 -0.1886 -0.2032 0.2576 -0.0854 16 H :fzzz -0.0258 -0.0000 0.0752 -0.2246 -0.1909 0.2861 -0.0614 17 Cl :s 0.0120 -0.0000 -0.0085 -0.0062 0.0199 0.0021 -0.0255 18 Cl :s 0.2136 -0.0000 -0.1417 -0.1176 0.3872 0.0436 -0.5043 19 Cl :s 0.4178 -0.0000 -0.0635 -0.4111 1.4900 0.2169 -1.8758 20 Cl :s -4.6152 0.0000 6.0708 5.3743 -6.9052 -0.2982 16.8002 21 Cl :s -7.2754 -0.0000 -8.7523 -22.0273 -30.0344 6.7987 -54.9379 22 Cl :s 19.8237 -0.0000 -21.6024 -5.6816 19.6565 -0.7642 -24.9155 23 Cl :pz 0.0550 0.0000 -0.2963 0.2321 0.2858 -0.6960 0.0317 24 Cl :pz -0.0295 0.0000 -1.3429 1.0767 1.3795 -2.0999 0.4058 25 Cl :pz 0.4884 -0.0000 2.2466 -1.4992 1.1376 6.3491 2.4371 26 Cl :pz 4.6608 0.0000 -0.4814 16.0546 25.1836 -25.2778 21.1960 27 Cl :pz -1.5525 0.0000 4.0027 1.9294 -0.0550 1.8055 3.6625 28 Cl :dxx -0.0766 -0.0701 0.1525 0.1303 -0.2228 -0.0093 0.2227 29 Cl :dyy -0.0766 0.0701 0.1525 0.1303 -0.2228 -0.0093 0.2227 30 Cl :dzz -0.2172 0.0000 -0.0359 -0.0440 -0.1312 -0.0169 0.3454 31 Cl :dxx -0.5345 -0.0483 0.8218 0.7287 -0.4448 -0.1301 2.7085 32 Cl :dyy -0.5345 0.0483 0.8218 0.7287 -0.4448 -0.1301 2.7085 33 Cl :dzz -1.0281 -0.0000 1.0640 0.0898 -3.0446 0.7471 1.2004 34 Cl :dxx -2.8641 -0.4887 2.6223 0.5185 -4.8267 -0.3641 3.2880 35 Cl :dyy -2.8641 0.4887 2.6223 0.5185 -4.8267 -0.3641 3.2880 36 Cl :dzz -3.8241 -0.0000 0.8597 -3.5816 -9.9308 2.4685 -2.4584 37 Cl :fxxz -0.0229 0.0003 0.0182 -0.0204 -0.0562 0.0702 -0.0065 38 Cl :fyyz -0.0229 -0.0003 0.0182 -0.0204 -0.0562 0.0702 -0.0065 39 Cl :fzzz 0.0357 0.0000 -0.0007 0.0846 0.1506 0.0128 0.0777 40 Cl :fxxz -0.1891 0.0159 0.5519 -0.7956 -0.9067 2.6114 -0.0687 41 Cl :fyyz -0.1891 -0.0159 0.5519 -0.7956 -0.9067 2.6114 -0.0687 42 Cl :fzzz -0.0449 -0.0000 0.6911 -0.1562 -0.1181 2.0099 0.5407 43 Cl :g500 -0.0250 0.0076 0.0403 0.0355 -0.0557 -0.0104 0.0778 44 Cl :g500 -0.0500 -0.0000 0.0805 0.0710 -0.1114 -0.0208 0.1555 45 Cl :g500 -0.0544 0.0037 0.0453 0.0698 -0.0239 -0.0161 0.1963 46 Cl :g500 -0.0250 -0.0076 0.0403 0.0355 -0.0557 -0.0104 0.0778 47 Cl :g500 -0.0544 -0.0037 0.0453 0.0698 -0.0239 -0.0161 0.1963 48 Cl :g500 -0.0433 0.0000 0.0025 -0.0412 -0.0371 0.0377 0.0867 Orbital 15 11 H :dxx 0.0669 12 H :dyy -0.0669 28 Cl :dxx 0.4536 29 Cl :dyy -0.4536 31 Cl :dxx -0.7971 32 Cl :dyy 0.7971 34 Cl :dxx -0.5239 35 Cl :dyy 0.5239 40 Cl :fxxz 0.0236 41 Cl :fyyz -0.0236 43 Cl :g500 0.1475 45 Cl :g500 0.1383 46 Cl :g500 -0.1475 47 Cl :g500 -0.1383 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0005 -0.0142 0.1769 -0.3311 -0.2671 0.5214 -0.8021 2 H :px 0.0005 0.0066 -0.7755 1.0027 0.1675 -2.6600 2.7872 3 H :px 0.0002 -0.0258 -0.0169 -0.9240 -5.3204 -1.6631 -0.5639 4 H :dxz -0.0004 -0.0029 0.0034 -0.0099 -0.0351 -0.0081 -0.0063 5 H :dxz 0.0001 -0.0023 -0.1403 -0.1446 -0.9577 -0.7393 -0.2655 6 H :fxxx 0.0000 -0.0022 0.0621 -0.1224 -0.0994 0.1887 -0.3158 7 H :fxyy 0.0000 -0.0022 0.0621 -0.1224 -0.0994 0.1887 -0.3158 8 H :fxzz -0.0002 -0.0029 0.0622 -0.1337 -0.1845 0.1634 -0.3346 9 Cl :px -0.9877 0.0067 1.0330 0.2034 0.0505 2.7234 0.2892 10 Cl :px 0.0410 -0.9598 4.0293 0.7788 0.3312 8.6448 0.9039 11 Cl :px -0.0240 -0.0155 -4.8155 -0.8357 0.3032 -14.1029 -1.6734 12 Cl :px -0.0254 0.0293 8.7219 1.8509 3.5507 27.7914 3.6635 13 Cl :px -0.0088 -0.0166 -3.1397 -0.2447 0.5209 -4.2901 -0.3916 14 Cl :dxz 0.0042 0.0176 -0.0437 0.1755 -0.0444 -0.0264 -0.7541 15 Cl :dxz -0.0117 -0.0236 -0.0233 -0.2114 -1.1729 -0.5871 0.9469 16 Cl :dxz 0.0003 0.0094 -0.0574 0.5397 -2.8504 -1.0164 0.9827 17 Cl :fxxx 0.0013 0.0004 -0.0248 -0.0056 -0.0120 -0.0899 -0.0265 18 Cl :fxyy 0.0013 0.0004 -0.0248 -0.0056 -0.0120 -0.0899 -0.0265 19 Cl :fxzz 0.0010 -0.0017 0.0012 0.0242 0.1305 0.0187 0.0623 20 Cl :fxxx 0.0008 -0.0025 -1.1307 -0.2036 -0.1369 -3.5794 -0.4926 21 Cl :fxyy 0.0008 -0.0025 -1.1307 -0.2036 -0.1369 -3.5794 -0.4926 22 Cl :fxzz 0.0007 -0.0068 -1.0519 -0.1598 0.4419 -3.1394 -0.4356 23 Cl :g500 0.0012 0.0035 -0.0143 0.0158 0.0677 0.0025 -0.2160 24 Cl :g500 0.0012 0.0035 -0.0143 0.0158 0.0677 0.0025 -0.2160 25 Cl :g500 0.0012 0.0036 -0.0298 0.0030 -0.0221 -0.0722 -0.2434 Orbital 8 9 10 11 12 1 H :px 0.0000 -0.7906 0.6006 -1.8700 -1.3170 2 H :px -0.0000 4.5873 -2.0098 6.4740 8.9527 3 H :px 0.0000 4.9719 0.5836 -2.5346 4.1091 4 H :dxz 0.0000 0.0563 0.0373 -0.0367 0.0968 5 H :dxz 0.0000 1.5861 0.5345 -1.4700 3.7508 6 H :fxxx -0.0021 -0.2675 0.2126 -0.6771 -0.4384 7 H :fxyy 0.0064 -0.2675 0.2126 -0.6771 -0.4384 8 H :fxzz 0.0000 -0.1818 0.3003 -0.8351 -0.2173 9 Cl :px 0.0000 0.6107 0.8488 0.6379 1.5018 10 Cl :px 0.0000 2.1319 4.0660 2.5577 4.8195 11 Cl :px -0.0000 -1.9814 -10.5957 -5.0629 -7.7601 12 Cl :px -0.0000 -5.3642 28.0277 15.3497 0.6857 13 Cl :px -0.0000 -0.8261 -2.5226 -1.1141 -1.6164 14 Cl :dxz -0.0000 -0.0951 -0.1859 0.5897 0.2544 15 Cl :dxz 0.0000 1.7625 0.9777 -2.4909 3.2429 16 Cl :dxz 0.0000 2.9734 0.0066 -0.5481 1.7950 17 Cl :fxxx -0.0213 0.0321 -0.1502 -0.1253 -0.0294 18 Cl :fxyy 0.0640 0.0321 -0.1502 -0.1253 -0.0294 19 Cl :fxzz 0.0000 -0.1808 -0.2850 0.2156 -0.2625 20 Cl :fxxx 0.2170 0.4047 -3.8655 -1.9045 -0.5357 21 Cl :fxyy -0.6510 0.4047 -3.8655 -1.9045 -0.5357 22 Cl :fxzz 0.0000 -1.6498 -3.6561 -2.3056 -2.3545 23 Cl :g500 -0.0022 -0.0790 -0.0978 0.2718 0.0617 24 Cl :g500 0.0065 -0.0790 -0.0978 0.2718 0.0617 25 Cl :g500 -0.0000 0.1024 -0.0726 0.1958 0.2923 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0005 -0.0142 0.1769 -0.3311 -0.2671 0.5214 -0.8021 2 H :py 0.0005 0.0066 -0.7755 1.0027 0.1675 -2.6600 2.7872 3 H :py 0.0002 -0.0258 -0.0169 -0.9240 -5.3204 -1.6631 -0.5639 4 H :dyz -0.0004 -0.0029 0.0034 -0.0099 -0.0351 -0.0081 -0.0063 5 H :dyz 0.0001 -0.0023 -0.1403 -0.1446 -0.9577 -0.7393 -0.2655 6 H :fxxy 0.0000 -0.0022 0.0621 -0.1224 -0.0994 0.1887 -0.3158 7 H :fyyy 0.0000 -0.0022 0.0621 -0.1224 -0.0994 0.1887 -0.3158 8 H :fyzz -0.0002 -0.0029 0.0622 -0.1337 -0.1845 0.1634 -0.3346 9 Cl :py -0.9877 0.0067 1.0330 0.2034 0.0505 2.7234 0.2892 10 Cl :py 0.0410 -0.9598 4.0293 0.7788 0.3312 8.6448 0.9039 11 Cl :py -0.0240 -0.0155 -4.8155 -0.8357 0.3032 -14.1029 -1.6734 12 Cl :py -0.0254 0.0293 8.7219 1.8509 3.5507 27.7914 3.6635 13 Cl :py -0.0088 -0.0166 -3.1397 -0.2447 0.5209 -4.2901 -0.3916 14 Cl :dyz 0.0042 0.0176 -0.0437 0.1755 -0.0444 -0.0264 -0.7541 15 Cl :dyz -0.0117 -0.0236 -0.0233 -0.2114 -1.1729 -0.5871 0.9469 16 Cl :dyz 0.0003 0.0094 -0.0574 0.5397 -2.8504 -1.0164 0.9827 17 Cl :fxxy 0.0013 0.0004 -0.0248 -0.0056 -0.0120 -0.0899 -0.0265 18 Cl :fyyy 0.0013 0.0004 -0.0248 -0.0056 -0.0120 -0.0899 -0.0265 19 Cl :fyzz 0.0010 -0.0017 0.0012 0.0242 0.1305 0.0187 0.0623 20 Cl :fxxy 0.0008 -0.0025 -1.1307 -0.2036 -0.1369 -3.5794 -0.4926 21 Cl :fyyy 0.0008 -0.0025 -1.1307 -0.2036 -0.1369 -3.5794 -0.4926 22 Cl :fyzz 0.0007 -0.0068 -1.0519 -0.1598 0.4419 -3.1394 -0.4356 23 Cl :g500 0.0012 0.0035 -0.0143 0.0158 0.0677 0.0025 -0.2160 24 Cl :g500 0.0012 0.0035 -0.0143 0.0158 0.0677 0.0025 -0.2160 25 Cl :g500 0.0012 0.0036 -0.0298 0.0030 -0.0221 -0.0722 -0.2434 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.7906 0.6006 -1.8700 -1.3170 2 H :py -0.0000 4.5873 -2.0098 6.4740 8.9527 3 H :py 0.0000 4.9719 0.5836 -2.5346 4.1091 4 H :dyz 0.0000 0.0563 0.0373 -0.0367 0.0968 5 H :dyz -0.0000 1.5861 0.5345 -1.4700 3.7508 6 H :fxxy 0.0064 -0.2675 0.2126 -0.6771 -0.4384 7 H :fyyy -0.0021 -0.2675 0.2126 -0.6771 -0.4384 8 H :fyzz 0.0000 -0.1818 0.3003 -0.8351 -0.2173 9 Cl :py 0.0000 0.6107 0.8488 0.6379 1.5018 10 Cl :py 0.0000 2.1319 4.0660 2.5577 4.8195 11 Cl :py -0.0000 -1.9814 -10.5957 -5.0629 -7.7601 12 Cl :py -0.0000 -5.3642 28.0277 15.3497 0.6857 13 Cl :py -0.0000 -0.8261 -2.5226 -1.1141 -1.6164 14 Cl :dyz -0.0000 -0.0951 -0.1859 0.5897 0.2544 15 Cl :dyz 0.0000 1.7625 0.9777 -2.4909 3.2429 16 Cl :dyz 0.0000 2.9734 0.0066 -0.5481 1.7950 17 Cl :fxxy 0.0640 0.0321 -0.1502 -0.1253 -0.0294 18 Cl :fyyy -0.0213 0.0321 -0.1502 -0.1253 -0.0294 19 Cl :fyzz 0.0000 -0.1808 -0.2850 0.2156 -0.2625 20 Cl :fxxy -0.6510 0.4047 -3.8655 -1.9045 -0.5357 21 Cl :fyyy 0.2170 0.4047 -3.8655 -1.9045 -0.5357 22 Cl :fyzz 0.0000 -1.6498 -3.6561 -2.3056 -2.3545 23 Cl :g500 0.0065 -0.0790 -0.0978 0.2718 0.0617 24 Cl :g500 -0.0022 -0.0790 -0.0978 0.2718 0.0617 25 Cl :g500 -0.0000 0.1024 -0.0726 0.1958 0.2923 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy 0.0061 0.0117 -0.0005 -0.1359 0.0000 -0.0092 -0.0741 2 H :dxy -0.0269 -0.1338 0.1348 2.0650 0.0000 0.0376 -0.4143 3 H :fxyz -0.0003 -0.0099 0.0219 0.1515 0.0000 -0.0013 -0.1189 4 Cl :dxy 0.1403 -0.9071 0.0229 -0.2311 0.0000 -0.3702 -0.0054 5 Cl :dxy 0.0966 1.5941 -0.0591 0.0159 -0.0000 -2.4546 0.0967 6 Cl :dxy 0.9775 1.0477 -0.0318 -0.3418 0.0000 -0.6109 0.0266 7 Cl :fxyz -0.0006 -0.0019 -0.0852 0.0885 0.0000 0.0429 1.0583 8 Cl :fxyz -0.0319 -0.0471 1.1315 1.1387 -0.0000 -0.0030 -0.8522 9 Cl :g500 -0.0153 -0.2951 0.0089 -0.0614 -0.2887 0.4435 -0.0395 10 Cl :g500 -0.0153 -0.2951 0.0089 -0.0614 0.2887 0.4435 -0.0395 11 Cl :g500 -0.0073 -0.2767 -0.0314 -0.2253 0.0000 0.2972 0.3721 Orbital 8 9 10 1 H :dxy -0.0228 -0.5882 0.7346 2 H :dxy -1.6379 1.9010 0.3593 3 H :fxyz -0.2611 1.4842 0.6357 4 Cl :dxy -0.0536 0.1909 -5.7266 5 Cl :dxy 0.0403 -2.2726 19.2502 6 Cl :dxy 0.1386 -0.1430 -0.2219 7 Cl :fxyz -0.7150 0.8321 0.6427 8 Cl :fxyz -0.5973 0.6408 0.0880 9 Cl :g500 -0.0517 0.1957 -1.9574 10 Cl :g500 -0.0517 0.1957 -1.9574 11 Cl :g500 1.0351 -0.2989 -2.3352 Total CPU time used in SIRIUS : 1.33 seconds Total wall time used in SIRIUS : 0.34 seconds Date and time (Linux) : Wed Jan 22 18:34:19 2020 Host name : nazare074.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 -104.8060 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5654 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0405 Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0238 Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0238 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 : -459.9414683792492156 Iter. 1: Coupled cluster CC2 energy : -459.9414456494353658 Iter. 2: Coupled cluster CC2 energy : -459.9419411630170202 Iter. 3: Coupled cluster CC2 energy : -459.9420023331397829 Iter. 4: Coupled cluster CC2 energy : -459.9419970404821356 Iter. 5: Coupled cluster CC2 energy : -459.9419968415332960 Iter. 6: Coupled cluster CC2 energy : -459.9419970426920941 Iter. 7: Coupled cluster CC2 energy : -459.9419970295298299 Iter. 8: Coupled cluster CC2 energy : -459.9419970278036089 CC2 energy converged to within 0.10D-07 is -459.941997027804 Final 2-norm of the CC vector function: 5.09424006D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.7177880075 Total MP2 energy: -459.9414683792 Total CC2 energy: -459.9419970278 +--------------------------------------------+ ! 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. 87 Start vector guessed from diagonal ... selected element no.110 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 0.5244519748 14.2710641866 2 0.5659976974 15.4015808065 3 0.5720512862 15.5663073370 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.417545052980529 @@ 1 2 -459.375999330382797 @@ 1 3 -459.369945741588367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6849 % Double Excitation Contribution : 2.3151 % ||T1||/||T2|| : 6.4957 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 | | -0.694574 | | 3 3 | 1 1 | 110 | | 0.694574 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.047720 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.047720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197671 Printed all double excitations greater than 0.030431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7960 % Double Excitation Contribution : 3.2040 % ||T1||/||T2|| : 5.4964 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 | | 0.687656 | | 2 2 | 1 1 | 87 | | 0.472919 | | 3 3 | 1 1 | 110 | | 0.472919 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.036266 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.045168 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.045168 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | -0.053615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.196770 Printed all double excitations greater than 0.035800 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0036 % Double Excitation Contribution : 3.9964 % ||T1||/||T2|| : 4.9013 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 | | 0.686077 | | 1 1 | 2 2 | 45 | | -0.214423 | | 2 2 | 1 1 | 87 | | -0.458283 | | 3 3 | 1 1 | 110 | | -0.458283 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.042612 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.042612 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.052288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195963 Printed all double excitations greater than 0.039982 -------------------------- 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. 87 Start vector guessed from diagonal ... selected element no.110 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 0.4910176772 13.3612706670 2 0.5123851881 13.9427102168 3 0.5186054746 14.1119728215 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.450979350645696 @@ 1 2 -459.429611839705558 @@ 1 3 -459.423391553247541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4312 % Double Excitation Contribution (+/-): 0.2307 % / 0.3381 % ||T1||/||T2|| : 13.2211 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 | | 0.669403 | | 3 3 | 1 1 | 110 | | 0.669403 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.028743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.199430 Printed all double excitations greater than 0.015084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2517 % Double Excitation Contribution (+/-): 0.1837 % / 0.5646 % ||T1||/||T2|| : 11.5166 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 | | 0.695271 | | 3 3 | 1 1 | 110 | | -0.695271 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.036145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4784 % Double Excitation Contribution (+/-): 0.1571 % / 0.3644 % ||T1||/||T2|| : 13.8106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | -0.667636 | | 3 3 | 2 1 | 111 | | -0.667636 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.003078 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004458 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.003686 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.003117 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | 0.004781 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.006600 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.003536 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | 0.002994 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.005332 | | 2 1 2 1 | 5 2 1 2 | 91 45 | (+) 4140 | -0.003177 | | 2 1 2 1 | 5 2 1 2 | 91 45 | (-) 4140 | 0.003145 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | 0.004798 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.004165 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.004387 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | 0.003457 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | -0.004360 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (+) 3875 | -0.003121 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.003543 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | -0.004770 | | 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | -0.003689 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.003305 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.003223 | | 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | -0.003381 | | 2 1 2 1 | 2 11 1 2 | 88 54 | (+) 3882 | -0.003073 | | 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | 0.003231 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.003078 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004458 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.003686 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.003117 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | -0.004781 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.006600 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.003536 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | 0.002994 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.005332 | | 3 1 3 1 | 5 2 1 2 | 114 45 | (+) 6486 | -0.003177 | | 3 1 3 1 | 5 2 1 2 | 114 45 | (-) 6486 | 0.003145 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | 0.004798 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.004165 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.004387 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | 0.003457 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | -0.004360 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (+) 6152 | 0.003121 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.003543 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | -0.004770 | | 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | -0.003689 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.003305 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.003223 | | 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | -0.003381 | | 3 1 3 1 | 2 11 1 2 | 111 54 | (+) 6159 | 0.003073 | | 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | 0.003231 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.009978 | | 2 2 2 2 | 5 1 1 1 | 91 87 | (-) 4182 | -0.003312 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.005010 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.007104 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | 0.004823 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | -0.007254 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004710 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (-) 6528 | -0.003003 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | 0.004823 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | 0.007254 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.007128 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | -0.003235 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004022 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.004676 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.007128 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | -0.003235 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004022 | | 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003590 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004710 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (-) 6086 | 0.003003 | | 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003590 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.004676 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.009978 | | 3 3 3 3 | 5 1 1 1 | 114 110 | (-) 6551 | -0.003312 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.005010 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | -0.003768 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004343 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.004364 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.003414 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.004610 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.011018 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.003100 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.005285 | | 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | 0.007403 | | 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.003258 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.003915 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.007039 | | 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | 0.003446 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.004781 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.011018 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.005285 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (+) 12808 | -0.003121 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.007403 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.003915 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (+) 12989 | 0.003073 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.007039 | | 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | -0.003736 | | 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | 0.010332 | | 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | -0.003411 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.010332 | | 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003411 | | 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | 0.003736 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | -0.003768 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004343 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.004364 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.004781 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.011018 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.005285 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (+) 14934 | -0.003121 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.007403 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.003915 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (+) 15029 | 0.003073 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.007039 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.003414 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.004610 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.011018 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.003100 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.005285 | | 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | -0.007403 | | 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.003258 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.003915 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.007039 | | 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | 0.003446 | | 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | 0.003736 | | 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | -0.003736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.002889 ******************************************************************************* -------------------------- 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 0.3786495783 10.3035791557 2 0.4525192741 12.3136758291 3 0.5040498885 13.7158951763 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.563347449518062 @@ 2 2 -459.489477753735400 @@ 2 3 -459.437947139329310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9600 % Double Excitation Contribution : 3.0400 % ||T1||/||T2|| : 5.6476 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 | | 0.967020 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.076874 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.058211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196937 Printed all double excitations greater than 0.034871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4328 % Double Excitation Contribution : 2.5672 % ||T1||/||T2|| : 6.1606 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 | | 0.803612 | | 1 2 | 3 1 | 49 | | 0.495934 | | 1 2 | 5 1 | 51 | | 0.215054 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.038257 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.040072 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.048637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197416 Printed all double excitations greater than 0.032045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1209 % Double Excitation Contribution : 2.8791 % ||T1||/||T2|| : 5.8080 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 | | -0.544905 | | 1 2 | 3 1 | 49 | | 0.786412 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.037830 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.052599 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | -0.034614 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.035045 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.045490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.197100 Printed all double excitations greater than 0.033936 ******************************************************************************* -------------------------- 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 0.3691100414 10.0439951512 2 0.4167791959 11.3411388304 3 0.4917844790 13.3821364060 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.572886986442995 @@ 2 2 -459.525217831900534 @@ 2 3 -459.450212548823117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0979 % Double Excitation Contribution (+/-): 0.2474 % / 0.6546 % ||T1||/||T2|| : 10.4812 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 | | 0.963731 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.030698 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.022117 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.028507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3906 % Double Excitation Contribution (+/-): 0.1469 % / 0.4625 % ||T1||/||T2|| : 12.7713 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 | | 0.669261 | | 1 2 | 3 1 | 49 | | 0.632770 | | 1 2 | 5 1 | 51 | | 0.306976 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.017629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.199390 Printed all double excitations greater than 0.015612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1393 % Double Excitation Contribution (+/-): 0.2250 % / 0.6357 % ||T1||/||T2|| : 10.7325 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 | | 0.707409 | | 1 2 | 3 1 | 49 | | -0.660109 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.019857 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.022447 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.025944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.199137 Printed all double excitations greater than 0.018555 ******************************************************************************* -------------------------- 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 0.3786495783 10.3035791557 2 0.4525192741 12.3136758291 3 0.5040498885 13.7158951763 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.563347449518062 @@ 3 2 -459.489477753735457 @@ 3 3 -459.437947139329310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9600 % Double Excitation Contribution : 3.0400 % ||T1||/||T2|| : 5.6476 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 | | 0.967020 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.058211 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.076874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196937 Printed all double excitations greater than 0.034871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4328 % Double Excitation Contribution : 2.5672 % ||T1||/||T2|| : 6.1606 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 | | 0.803612 | | 1 3 | 3 1 | 60 | | 0.495934 | | 1 3 | 5 1 | 62 | | 0.215054 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.040072 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.038257 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.048637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197416 Printed all double excitations greater than 0.032045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1209 % Double Excitation Contribution : 2.8791 % ||T1||/||T2|| : 5.8080 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 | | -0.544905 | | 1 3 | 3 1 | 60 | | 0.786412 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.035045 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.037830 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.045490 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | -0.034614 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.052599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.197100 Printed all double excitations greater than 0.033936 ******************************************************************************* -------------------------- 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 0.3691100414 10.0439951512 2 0.4167791959 11.3411388304 3 0.4917844790 13.3821364060 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.572886986442938 @@ 3 2 -459.525217831900534 @@ 3 3 -459.450212548823060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0979 % Double Excitation Contribution (+/-): 0.2474 % / 0.6546 % ||T1||/||T2|| : 10.4812 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 | | 0.963731 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.028507 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.030698 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.022117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3906 % Double Excitation Contribution (+/-): 0.1469 % / 0.4625 % ||T1||/||T2|| : 12.7713 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 | | 0.669261 | | 1 3 | 3 1 | 60 | | 0.632770 | | 1 3 | 5 1 | 62 | | 0.306976 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.017629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.199390 Printed all double excitations greater than 0.015612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1393 % Double Excitation Contribution (+/-): 0.2250 % / 0.6357 % ||T1||/||T2|| : 10.7325 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 | | 0.707409 | | 1 3 | 3 1 | 60 | | -0.660109 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.022447 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.025944 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.019857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.199137 Printed all double excitations greater than 0.018555 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 23 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 0.5244521604 14.2710692373 2 0.5280937307 14.3701614051 3 0.5787626774 15.7489335798 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.417544867368747 @@ 4 2 -459.413903297098216 @@ 4 3 -459.363234350451762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1825 % Double Excitation Contribution : 2.8175 % ||T1||/||T2|| : 5.8730 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 | | 0.692788 | | 3 2 | 1 1 | 23 | | 0.692784 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.044812 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.050375 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.044812 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197162 Printed all double excitations greater than 0.033571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3246 % Double Excitation Contribution : 2.6754 % ||T1||/||T2|| : 6.0314 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 | | -0.692064 | | 3 2 | 1 1 | 23 | | 0.692070 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.042133 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.042133 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.042133 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.042133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197306 Printed all double excitations greater than 0.032713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6836 % Double Excitation Contribution : 2.3164 % ||T1||/||T2|| : 6.4939 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 | | -0.692523 | | 3 2 | 2 1 | 24 | | 0.692542 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007275 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | -0.007275 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.009564 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.008970 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.009564 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.008970 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.006215 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.008607 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.024005 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.012005 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.011454 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.008605 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.010552 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | -0.017916 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.006959 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.007941 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.014854 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.024004 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.011454 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.017917 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | -0.007941 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.014853 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.024005 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.017914 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.011454 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | 0.007941 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.014854 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.006214 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.008605 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.008607 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.010551 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.024004 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | -0.017914 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.012005 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.006958 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.011454 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.007941 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.014853 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.008224 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.012658 | | 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.008222 | | 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.008223 | | 4 1 2 2 | 8 15 1 1 | 54 61 | 6054 | -0.012658 | | 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | -0.007844 | | 4 1 2 2 | 4 19 1 1 | 50 65 | 6450 | -0.012657 | | 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | 0.007844 | | 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | -0.007709 | | 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | -0.007708 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.007844 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.007844 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.008221 | | 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | -0.007708 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.012657 | | 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | 0.007709 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.012450 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.007366 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.009527 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.007923 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.013189 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.009247 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.008983 | | 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | -0.010318 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.016698 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008144 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.011211 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.008783 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.012982 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.008286 | | 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | -0.007541 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.012449 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.007366 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.010754 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.008248 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.010755 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.008768 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.008248 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.012982 | | 3 1 2 1 | 22 13 1 2 | 44 56 | 13784 | -0.007394 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.010756 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.008248 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.012450 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.011763 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.007197 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.007366 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.021792 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.011327 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.011090 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.012982 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.011051 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.009879 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.007814 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.012982 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.011832 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.008768 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.008248 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.011832 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.012450 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.011763 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.007197 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.007366 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.013189 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.009247 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.012982 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.016697 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.011211 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.008783 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.012982 | | 3 2 2 2 | 21 15 1 1 | 43 101 | 16843 | 0.007394 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.009526 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.010754 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.021792 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.011326 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.011090 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.012982 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.007923 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.008982 | | 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | 0.010318 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.011050 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008144 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.009879 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.007814 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.012982 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.008285 | | 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | 0.007541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197670 Printed all double excitations greater than 0.006088 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 23 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 0.5123855228 13.9427193238 2 0.5292839339 14.4025484826 3 0.5510402030 14.9945666781 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.429611505029243 @@ 4 2 -459.412713093862578 @@ 4 3 -459.390956824833722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2517 % Double Excitation Contribution (+/-): 0.1838 % / 0.5645 % ||T1||/||T2|| : 11.5168 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 | | 0.695270 | | 3 2 | 1 1 | 23 | | 0.695269 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.019447 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.019447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1401 % Double Excitation Contribution (+/-): 0.1930 % / 0.6669 % ||T1||/||T2|| : 10.7376 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 | | -0.699235 | | 3 2 | 1 1 | 23 | | 0.699236 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.024141 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4610 % Double Excitation Contribution (+/-): 0.1210 % / 0.4180 % ||T1||/||T2|| : 13.5842 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 | | 0.692268 | | 3 2 | 2 1 | 24 | | 0.692279 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003654 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003654 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004699 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.004382 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004699 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.004382 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.003230 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.004238 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.006474 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.003008 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.004094 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.005121 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.003537 | | 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | 0.003201 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004399 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.011175 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.005512 | | 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.003499 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004103 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.007633 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.003781 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.006639 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004399 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.011175 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004103 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.007633 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.005512 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.003781 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.006639 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.003230 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.004238 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.006474 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.005121 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.003008 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.003537 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.004094 | | 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | 0.003201 | | 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.003498 | | 4 1 2 2 | 8 1 1 1 | 54 47 | (-) 4654 | -0.003230 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005089 | | 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.004896 | | 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.004374 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | -0.003286 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.004475 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.004374 | | 4 1 2 2 | 8 15 1 1 | 54 61 | (-) 6054 | -0.006123 | | 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | -0.003852 | | 4 1 2 2 | 4 19 1 1 | 50 65 | (+) 6450 | 0.006336 | | 4 1 2 2 | 4 19 1 1 | 50 65 | (-) 6450 | -0.006123 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004851 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | 0.003851 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.003978 | | 4 1 2 2 | 4 24 1 1 | 50 70 | (+) 6950 | 0.003263 | | 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.003881 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003659 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003659 | | 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.003881 | | 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.004896 | | 1 1 3 2 | 33 19 1 1 | 90 65 | (-) 6490 | 0.003230 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005089 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.004542 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.005528 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.006293 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004167 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.003807 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.004481 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.003534 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.004275 | | 4 1 1 1 | 9 5 2 2 | 20 48 | (+) 13216 | -0.003225 | | 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | 0.004963 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006543 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.003362 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.003916 | | 4 1 1 1 | 4 9 2 2 | 15 52 | (+) 13483 | 0.003110 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005541 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004345 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (+) 13742 | -0.003170 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004049 | | 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.003682 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005694 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003550 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.003184 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.005261 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.004306 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | 0.003381 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (+) 13090 | -0.003094 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.004056 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.006396 | | 3 1 2 1 | 2 4 1 2 | 24 47 | (+) 13152 | 0.003286 | | 3 1 2 1 | 22 13 1 2 | 44 56 | (-) 13784 | 0.003397 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | -0.005473 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.006129 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.005748 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.003516 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.003646 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.010878 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.004053 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.005136 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.004387 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005060 | | 2 1 3 1 | 6 9 1 2 | 51 52 | (-) 13519 | 0.003947 | | 2 1 3 1 | 9 9 1 2 | 54 52 | (-) 13522 | -0.003141 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004553 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.004306 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | 0.003381 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (+) 16126 | 0.003093 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.004056 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (+) 16820 | -0.003286 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004553 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | 0.005473 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.006129 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.005748 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.003516 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.003646 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005693 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.006292 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.004481 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.006395 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004167 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006543 | | 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.003807 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003550 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005541 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004345 | | 3 2 2 2 | 21 15 1 1 | 43 101 | (-) 16843 | 0.003397 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.004541 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.005528 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.003184 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.005261 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.010876 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.004053 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.005137 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.004386 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.003534 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.004275 | | 2 2 3 2 | 19 6 1 1 | 64 92 | (+) 16252 | -0.003226 | | 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | 0.004964 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005061 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.003362 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.003916 | | 2 2 3 2 | 14 10 1 1 | 59 96 | (+) 16519 | 0.003110 | | 2 2 3 2 | 5 11 1 1 | 50 97 | (-) 16578 | 0.003947 | | 2 2 3 2 | 8 11 1 1 | 53 97 | (-) 16581 | -0.003141 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (+) 16778 | -0.003170 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004048 | | 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.003682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199460 Printed all double excitations greater than 0.002937 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 : -459.9419970278036089 Iter. 1: Coupled cluster CCSD energy : -459.9556848583503097 Iter. 2: Coupled cluster CCSD energy : -459.9596973039581371 Iter. 3: Coupled cluster CCSD energy : -459.9597020032156820 Iter. 4: Coupled cluster CCSD energy : -459.9596860184075808 Iter. 5: Coupled cluster CCSD energy : -459.9596852777117419 Iter. 6: Coupled cluster CCSD energy : -459.9596851980913925 Iter. 7: Coupled cluster CCSD energy : -459.9596856435596237 Iter. 8: Coupled cluster CCSD energy : -459.9596856350143526 CCSD energy converged to within 0.10D-07 is -459.959685635014 Final 2-norm of the CC vector function: 1.60240968D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.7177880075 Total RSTAR energy: -459.9419970278 Total CCSD energy: -459.9596856350 +--------------------------------------------+ ! 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 0.5213323212 14.1861740944 2 0.5618176469 15.2878358464 3 0.5679474822 15.4546371492 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.438353313773064 @@ 1 2 -459.397867988088592 @@ 1 3 -459.391738152815151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7686 % Double Excitation Contribution : 3.2314 % ||T1||/||T2|| : 5.4723 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 | | -0.691074 | | 3 3 | 1 1 | 110 | | 0.691074 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.054207 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.054207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196742 Printed all double excitations greater than 0.035952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8141 % Double Excitation Contribution : 5.1859 % ||T1||/||T2|| : 4.2759 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 | | 0.882714 | | 2 2 | 1 1 | 87 | | 0.251963 | | 3 3 | 1 1 | 110 | | 0.251963 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.052316 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.057045 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.048893 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.057045 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.048893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.194745 Printed all double excitations greater than 0.045545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2481 % Double Excitation Contribution : 4.7519 % ||T1||/||T2|| : 4.4771 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 | | 0.362969 | | 1 1 | 2 2 | 45 | | -0.278892 | | 2 2 | 1 1 | 87 | | -0.600279 | | 3 3 | 1 1 | 110 | | -0.600279 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.047303 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.068112 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.195190 Printed all double excitations greater than 0.043598 -------------------------- 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 0.4898413569 13.3292613639 2 0.5103287730 13.8867523147 3 0.5156423988 14.0313434275 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.469844278136407 @@ 1 2 -459.449356862044453 @@ 1 3 -459.444043236257755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2792 % Double Excitation Contribution (+/-): 0.2729 % / 0.4480 % ||T1||/||T2|| : 11.7358 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 | | 0.666420 | | 3 3 | 1 1 | 110 | | 0.666420 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.032093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.016980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0487 % Double Excitation Contribution (+/-): 0.1716 % / 0.7796 % ||T1||/||T2|| : 10.2041 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 | | 0.693787 | | 3 3 | 1 1 | 110 | | -0.693787 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.040337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019506 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2749 % Double Excitation Contribution (+/-): 0.1735 % / 0.5516 % ||T1||/||T2|| : 11.7009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | -0.664490 | | 3 3 | 2 1 | 111 | | -0.664490 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.004128 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004060 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.004982 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.004004 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | 0.004589 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.008310 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004411 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.006489 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | 0.004532 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | 0.004195 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.004402 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.005275 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | 0.003711 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | -0.005443 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.004024 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | -0.005778 | | 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | -0.004404 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.004277 | | 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | -0.003623 | | 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | 0.003534 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.004128 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004060 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.004982 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.004004 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | -0.004589 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.008310 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004411 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.006489 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | 0.004532 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | 0.004195 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.004402 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.005275 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | 0.003711 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | -0.005443 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.004024 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | -0.005778 | | 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | -0.004404 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.004277 | | 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | -0.003623 | | 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | 0.003534 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.013121 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.006046 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.008244 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | 0.005987 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | -0.008336 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004603 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | 0.005987 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | 0.008336 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.007639 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004271 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.005071 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.007639 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004271 | | 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003740 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004603 | | 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003740 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.005071 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.013121 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.006046 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | -0.003944 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004337 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.005189 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.004470 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.005449 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.013555 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.004201 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.007022 | | 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | -0.003437 | | 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | 0.010161 | | 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.003774 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.005327 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.008734 | | 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | 0.004412 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.004589 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.013555 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.007022 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.010161 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.005327 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.008734 | | 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | -0.003907 | | 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | 0.010908 | | 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | -0.003732 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.010908 | | 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003732 | | 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | 0.003907 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | -0.003944 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004337 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.005189 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.004589 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.013555 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.007022 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.010161 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.005327 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.008734 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.004470 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.005449 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.013555 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.004201 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.007022 | | 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | -0.003437 | | 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | -0.010161 | | 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.003774 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.005327 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.008734 | | 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | 0.004412 | | 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | 0.003907 | | 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | -0.003907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.003406 ******************************************************************************* -------------------------- 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 0.3777853896 10.2800633840 2 0.4491763771 12.2227109750 3 0.5009600578 13.6318166067 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.581900245462862 @@ 2 2 -459.510509257925037 @@ 2 3 -459.458725577210373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2585 % Double Excitation Contribution : 3.7415 % ||T1||/||T2|| : 5.0722 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 | | 0.961876 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.081615 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.057966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.196223 Printed all double excitations greater than 0.038686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3915 % Double Excitation Contribution : 3.6085 % ||T1||/||T2|| : 5.1684 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 | | 0.788701 | | 1 2 | 3 1 | 49 | | 0.504586 | | 1 2 | 5 1 | 51 | | 0.221252 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.038393 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.043484 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.053474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.196358 Printed all double excitations greater than 0.037992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0887 % Double Excitation Contribution : 3.9113 % ||T1||/||T2|| : 4.9565 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 | | -0.555461 | | 1 2 | 3 1 | 49 | | 0.770845 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.039565 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.060037 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.049856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.196050 Printed all double excitations greater than 0.039554 ******************************************************************************* -------------------------- 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 0.3680762400 10.0158639838 2 0.4142011373 11.2709862878 3 0.4895251353 13.3206565378 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.591609395064268 @@ 2 2 -459.545484497694872 @@ 2 3 -459.470160499686244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9397 % Double Excitation Contribution (+/-): 0.2320 % / 0.8284 % ||T1||/||T2|| : 9.6596 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 | | 0.960845 | | 1 2 | 3 1 | 49 | | 0.201226 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.033128 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.021202 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.029385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1778 % Double Excitation Contribution (+/-): 0.1496 % / 0.6726 % ||T1||/||T2|| : 10.9832 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 | | 0.664148 | | 1 2 | 3 1 | 49 | | 0.633695 | | 1 2 | 5 1 | 51 | | 0.311303 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.020106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9266 % Double Excitation Contribution (+/-): 0.2161 % / 0.8573 % ||T1||/||T2|| : 9.6001 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 | | 0.709635 | | 1 2 | 3 1 | 49 | | -0.654510 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.023792 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.028448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.198924 Printed all double excitations greater than 0.020721 ******************************************************************************* -------------------------- 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 0.3777853896 10.2800633840 2 0.4491763771 12.2227109750 3 0.5009600578 13.6318166067 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.581900245463146 @@ 3 2 -459.510509257925094 @@ 3 3 -459.458725577210544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2585 % Double Excitation Contribution : 3.7415 % ||T1||/||T2|| : 5.0722 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 | | 0.961876 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.057966 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.081615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.196223 Printed all double excitations greater than 0.038686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3915 % Double Excitation Contribution : 3.6085 % ||T1||/||T2|| : 5.1684 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 | | 0.788701 | | 1 3 | 3 1 | 60 | | 0.504586 | | 1 3 | 5 1 | 62 | | 0.221252 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.043484 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.038393 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.053474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.196358 Printed all double excitations greater than 0.037992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0887 % Double Excitation Contribution : 3.9113 % ||T1||/||T2|| : 4.9565 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 | | -0.555461 | | 1 3 | 3 1 | 60 | | 0.770845 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.039565 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.049856 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.060037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.196050 Printed all double excitations greater than 0.039554 ******************************************************************************* -------------------------- 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 0.3680762399 10.0158639838 2 0.4142011373 11.2709862878 3 0.4895251353 13.3206565378 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.591609395064495 @@ 3 2 -459.545484497695099 @@ 3 3 -459.470160499686301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9397 % Double Excitation Contribution (+/-): 0.2320 % / 0.8284 % ||T1||/||T2|| : 9.6596 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 | | 0.960845 | | 1 3 | 3 1 | 60 | | 0.201226 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.029385 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.033128 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.021202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1778 % Double Excitation Contribution (+/-): 0.1496 % / 0.6726 % ||T1||/||T2|| : 10.9832 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 | | 0.664148 | | 1 3 | 3 1 | 60 | | 0.633695 | | 1 3 | 5 1 | 62 | | 0.311303 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.020106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9266 % Double Excitation Contribution (+/-): 0.2161 % / 0.8573 % ||T1||/||T2|| : 9.6001 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 | | 0.709635 | | 1 3 | 3 1 | 60 | | -0.654510 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.023792 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.028448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.198924 Printed all double excitations greater than 0.020721 ******************************************************************************* -------------------------- 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 0.5213320210 14.1861659238 2 0.5250110570 14.2862775875 3 0.5727278503 15.5847175826 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.438353614035805 @@ 4 2 -459.434674577977830 @@ 4 3 -459.386957784701849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1216 % Double Excitation Contribution : 3.8784 % ||T1||/||T2|| : 4.9783 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 | | 0.688760 | | 3 2 | 1 1 | 23 | | 0.688759 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.049376 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.058676 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.049376 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.058676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196083 Printed all double excitations greater than 0.039387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3259 % Double Excitation Contribution : 3.6741 % ||T1||/||T2|| : 5.1203 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 | | -0.687885 | | 3 2 | 1 1 | 23 | | 0.687885 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.046473 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.046473 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.046473 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.046473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196292 Printed all double excitations greater than 0.038336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3790 % Double Excitation Contribution : 3.6210 % ||T1||/||T2|| : 5.1591 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 | | -0.687331 | | 3 2 | 2 1 | 24 | | 0.687349 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.008954 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010448 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.008953 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010447 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.007687 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.010404 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.028987 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.016029 | | 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | 0.008260 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.015145 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.011664 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.013640 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | -0.024117 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.010699 | | 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | 0.008099 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.010961 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.018019 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.028986 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.015145 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.024117 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | -0.010961 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.018019 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.028986 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.024117 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.015144 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | 0.010960 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.018019 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.007687 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.011663 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.010404 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.013640 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.028986 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | -0.024117 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.016028 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.010699 | | 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | -0.008099 | | 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | -0.008260 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.015144 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.010960 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.018019 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.012214 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.014597 | | 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.012213 | | 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.012213 | | 4 1 2 2 | 8 15 1 1 | 54 61 | 6054 | -0.014597 | | 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | -0.007913 | | 4 1 2 2 | 4 19 1 1 | 50 65 | 6450 | -0.014597 | | 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | 0.007913 | | 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | -0.009155 | | 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | -0.009155 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.007913 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.007913 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.012213 | | 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | -0.009155 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.014597 | | 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | 0.009155 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.018189 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.011168 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.012520 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.011853 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.014223 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.009339 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.009430 | | 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | -0.011669 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.018839 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.007676 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.011423 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.009180 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018360 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.008978 | | 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | -0.008365 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.018189 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.011168 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.017949 | | 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | 0.008165 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.010766 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.017949 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.011437 | | 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | 0.008165 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.010766 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018360 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.017949 | | 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | -0.008165 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.010766 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | 0.010103 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.018189 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.015740 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.009221 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.011168 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.030081 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.015730 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.013683 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018360 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.010309 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.008193 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.007990 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018360 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013454 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.011437 | | 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | 0.008165 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.010766 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013453 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.018189 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.015739 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.009221 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.011168 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.014223 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.009339 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018360 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.018839 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.011422 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.009180 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018360 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | -0.010103 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.012519 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.017949 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.030080 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.015730 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.013682 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018360 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.011852 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.009430 | | 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | 0.011669 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.010309 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.007676 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.008193 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.007990 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018360 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.008978 | | 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | 0.008365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196346 Printed all double excitations greater than 0.007612 ******************************************************************************* -------------------------- 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 0.5103298106 13.8867805497 2 0.5256652534 14.3040791749 3 0.5472702106 14.8919799678 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.449355824428039 @@ 4 2 -459.434020381659991 @@ 4 3 -459.412415424395761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0488 % Double Excitation Contribution (+/-): 0.1716 % / 0.7796 % ||T1||/||T2|| : 10.2045 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 | | 0.693784 | | 3 2 | 1 1 | 23 | | 0.693784 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.022047 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.022047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8665 % Double Excitation Contribution (+/-): 0.1851 % / 0.9484 % ||T1||/||T2|| : 9.3391 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 | | -0.698102 | | 3 2 | 1 1 | 23 | | 0.698102 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.028228 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.028228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198863 Printed all double excitations greater than 0.021294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2196 % Double Excitation Contribution (+/-): 0.1264 % / 0.6540 % ||T1||/||T2|| : 11.2757 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 | | 0.691051 | | 3 2 | 2 1 | 24 | | 0.691051 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003879 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003879 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004922 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005361 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004922 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005361 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004148 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.004864 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.007134 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.004136 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005067 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.005550 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.003795 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004203 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.014544 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.007635 | | 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.004232 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004467 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.011307 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.005463 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.008554 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004203 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.014544 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004467 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.011307 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.007635 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.005463 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.008554 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004148 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.004864 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.007134 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.005550 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.004136 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.003795 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005067 | | 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.004232 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005593 | | 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.005126 | | 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.006608 | | 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | -0.004153 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.004964 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.006608 | | 4 1 2 2 | 8 15 1 1 | 54 61 | (-) 6054 | -0.007423 | | 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | -0.004215 | | 4 1 2 2 | 4 19 1 1 | 50 65 | (+) 6450 | 0.006209 | | 4 1 2 2 | 4 19 1 1 | 50 65 | (-) 6450 | -0.007423 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005220 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | 0.004215 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.004234 | | 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.004747 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003749 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003749 | | 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.004747 | | 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.005126 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005593 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.006085 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.005816 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.003924 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.007361 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004496 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (-) 13148 | 0.003673 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.004758 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.004781 | | 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | 0.005931 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007020 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.003588 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.003981 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005828 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004733 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004745 | | 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.004345 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.004841 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | -0.003553 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003577 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.003675 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.003748 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.009235 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.005719 | | 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | -0.004129 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.005557 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.009331 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | -0.005671 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.009394 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.007973 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.004658 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.005635 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.014963 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005405 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006467 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.005963 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005129 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | 0.003768 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004877 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.003675 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.005719 | | 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | 0.004129 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.005557 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004877 | | 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | -0.003553 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | 0.005671 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.009394 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.007973 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.004658 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.005635 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.004841 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.007361 | | 3 2 2 2 | 19 5 1 1 | 41 91 | (-) 16161 | 0.003673 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.004758 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.009331 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004496 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007020 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003577 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005828 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004733 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.006085 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.005815 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.003748 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.009235 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.014963 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005405 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006467 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.005963 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.003924 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.004781 | | 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | 0.005931 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005129 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.003588 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.003981 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | 0.003768 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004745 | | 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.004345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199218 Printed all double excitations greater than 0.003534 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 : -459.9596856350143526 Iter. 1: Coupled cluster CC3 energy : -459.9681253689107052 Iter. 2: Coupled cluster CC3 energy : -459.9685895206073951 Iter. 3: Coupled cluster CC3 energy : -459.9686895257756305 Iter. 4: Coupled cluster CC3 energy : -459.9686909120594578 Iter. 5: Coupled cluster CC3 energy : -459.9686891633506889 Iter. 6: Coupled cluster CC3 energy : -459.9686894286907091 Iter. 7: Coupled cluster CC3 energy : -459.9686895007757812 Iter. 8: Coupled cluster CC3 energy : -459.9686895056700564 CC3 energy converged to within 0.10D-07 is -459.968689505670 Final 2-norm of the CC vector function: 4.93157517D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.7177880075 Total RSTAR energy: -459.9596856350 Total CC3 energy: -459.9686895057 +--------------------------------------------+ ! 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= 0.567947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5194837392 14.1358716184 2 0.5588233259 15.2063562265 3 0.5644879295 15.3604979314 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.449205766460864 @@ 1 2 -459.409866179772791 @@ 1 3 -459.404201576172454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2334 % Double Excitation Contribution : 3.7666 % ||T1||/||T2|| : 5.0546 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 | | -0.689220 | | 3 3 | 1 1 | 110 | | 0.689220 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.060128 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.060128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196197 Printed all double excitations greater than 0.038815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3928 % Double Excitation Contribution : 6.6072 % ||T1||/||T2|| : 3.7597 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 | | 0.888855 | | 2 2 | 1 1 | 87 | | 0.227887 | | 3 3 | 1 1 | 110 | | 0.227887 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.060874 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.069326 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.057496 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.069326 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.057496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.193280 Printed all double excitations greater than 0.051409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2378 % Double Excitation Contribution : 5.7622 % ||T1||/||T2|| : 4.0441 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 | | 0.302536 | | 1 1 | 2 2 | 45 | | -0.272885 | | 2 2 | 1 1 | 87 | | -0.614673 | | 3 3 | 1 1 | 110 | | -0.614673 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.054782 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.083767 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.054782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.194152 Printed all double excitations greater than 0.048009 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= 0.564488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519485 14.135914 2 0.558824 15.206383 3 0.564488 15.360511 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 -459.404201107949746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2334 % Double Excitation Contribution : 3.7666 % ||T1||/||T2|| : 5.0546 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 | | -0.689220 | | 3 3 | 1 1 | 110 | | 0.689220 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.060128 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.060128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196197 Printed all double excitations greater than 0.038815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3930 % Double Excitation Contribution : 6.6070 % ||T1||/||T2|| : 3.7597 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 | | 0.888837 | | 2 2 | 1 1 | 87 | | 0.227924 | | 3 3 | 1 1 | 110 | | 0.227924 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.060873 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.069325 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.057495 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.069325 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.057495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.193280 Printed all double excitations greater than 0.051408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2374 % Double Excitation Contribution : 5.7626 % ||T1||/||T2|| : 4.0439 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 | | 0.302662 | | 1 1 | 2 2 | 45 | | -0.272878 | | 2 2 | 1 1 | 87 | | -0.614642 | | 3 3 | 1 1 | 110 | | -0.614642 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.054779 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.083762 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.054779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.194152 Printed all double excitations greater than 0.048011 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= 0.558824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519494 14.136155 2 0.558835 15.206674 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.409854489173199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2352 % Double Excitation Contribution : 3.7648 % ||T1||/||T2|| : 5.0559 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 | | -0.689227 | | 3 3 | 1 1 | 110 | | 0.689227 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.060105 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.060105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196199 Printed all double excitations greater than 0.038806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3979 % Double Excitation Contribution : 6.6021 % ||T1||/||T2|| : 3.7612 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 | | 0.888867 | | 2 2 | 1 1 | 87 | | 0.227920 | | 3 3 | 1 1 | 110 | | 0.227920 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.060845 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.069276 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.057469 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.069276 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.057469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.193285 Printed all double excitations greater than 0.051389 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.519494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519541 14.137424 Converged root to diff. -0.000047 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.449148733620746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2434 % Double Excitation Contribution : 3.7566 % ||T1||/||T2|| : 5.0616 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 | | -0.689258 | | 3 3 | 1 1 | 110 | | 0.689258 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.060003 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.060003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196207 Printed all double excitations greater than 0.038764 -------------------------- 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= 0.515642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4892754956 13.3138634950 2 0.5089534058 13.8493266712 3 0.5154315580 14.0256061585 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.479414010080063 @@ 1 2 -459.459736099834402 @@ 1 3 -459.453257947675468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1564 % Double Excitation Contribution (+/-): 0.3390 % / 0.5046 % ||T1||/||T2|| : 10.8414 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 | | 0.667092 | | 3 3 | 1 1 | 110 | | 0.667092 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.037609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8661 % Double Excitation Contribution (+/-): 0.2052 % / 0.9287 % ||T1||/||T2|| : 9.3375 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 | | 0.693508 | | 3 3 | 1 1 | 110 | | -0.693508 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.046766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198863 Printed all double excitations greater than 0.021297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1817 % Double Excitation Contribution (+/-): 0.1981 % / 0.6202 % ||T1||/||T2|| : 11.0094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | -0.665028 | | 3 3 | 2 1 | 111 | | -0.665028 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.004553 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004474 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.005534 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.004200 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | 0.004912 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.008968 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004636 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | 0.003712 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.007342 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | 0.005170 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | 0.004654 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.004839 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.005673 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | 0.003905 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | -0.005614 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.004336 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | -0.006185 | | 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | -0.004563 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.004574 | | 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | -0.003800 | | 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | 0.003725 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.004553 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004474 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.005534 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.004200 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | -0.004912 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.008968 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004636 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | 0.003712 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.007342 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | 0.005170 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | 0.004654 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.004839 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.005673 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | 0.003905 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | -0.005614 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.004336 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | -0.006185 | | 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | -0.004563 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.004574 | | 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | -0.003800 | | 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | 0.003725 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.014472 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.006340 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.009259 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | 0.007040 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | -0.009562 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004839 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | 0.007040 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | 0.009562 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.008353 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004591 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.005311 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.008353 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004591 | | 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003908 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004839 | | 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003908 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.005311 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.014472 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.006340 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | -0.004010 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004554 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.005322 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.004765 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.005934 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.014501 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.004429 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.007289 | | 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | -0.003808 | | 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | 0.011069 | | 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.004025 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.005532 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.009060 | | 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | 0.004555 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.004912 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.014501 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.007289 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.011069 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.005532 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.009060 | | 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | -0.004009 | | 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | 0.011484 | | 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | -0.003831 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.011484 | | 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003831 | | 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | 0.004009 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | -0.004010 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004554 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.005322 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.004912 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.014501 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.007289 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.011069 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.005532 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.009060 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.004765 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.005934 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.014501 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.004429 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.007289 | | 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | -0.003808 | | 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | -0.011069 | | 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.004025 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.005532 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.009060 | | 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | 0.004555 | | 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | 0.004009 | | 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | -0.004009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.003618 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= 0.515432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489275 13.313862 2 0.508953 13.849325 3 0.515432 14.025607 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 -459.453257909718445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1564 % Double Excitation Contribution (+/-): 0.3390 % / 0.5046 % ||T1||/||T2|| : 10.8414 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 | | 0.667092 | | 3 3 | 1 1 | 110 | | 0.667092 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.037609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8661 % Double Excitation Contribution (+/-): 0.2052 % / 0.9287 % ||T1||/||T2|| : 9.3375 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 | | 0.693508 | | 3 3 | 1 1 | 110 | | -0.693508 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.046766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198863 Printed all double excitations greater than 0.021297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1817 % Double Excitation Contribution (+/-): 0.1981 % / 0.6202 % ||T1||/||T2|| : 11.0094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | -0.665028 | | 3 3 | 2 1 | 111 | | -0.665028 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.004553 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004474 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.005534 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.004200 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | 0.004912 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.008968 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004636 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | 0.003712 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.007342 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | 0.005170 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | 0.004654 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.004839 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.005673 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | 0.003905 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | -0.005614 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.004336 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | -0.006185 | | 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | -0.004563 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.004574 | | 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | -0.003800 | | 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | 0.003725 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.004553 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004474 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.005534 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.004200 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | -0.004912 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.008968 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004636 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | 0.003712 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.007342 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | 0.005170 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | 0.004654 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.004839 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.005673 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | 0.003905 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | -0.005614 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.004336 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | -0.006185 | | 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | -0.004563 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.004574 | | 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | -0.003800 | | 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | 0.003725 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.014472 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.006340 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.009259 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | 0.007040 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | -0.009562 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004839 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | 0.007040 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | 0.009562 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.008353 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004591 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.005311 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.008353 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004591 | | 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003908 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004839 | | 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003908 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.005311 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.014472 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.006340 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | -0.004010 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004554 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.005322 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.004765 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.005934 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.014501 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.004429 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.007289 | | 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | -0.003808 | | 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | 0.011069 | | 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.004025 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.005532 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.009060 | | 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | 0.004555 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.004912 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.014501 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.007289 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.011069 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.005532 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.009060 | | 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | -0.004009 | | 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | 0.011484 | | 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | -0.003831 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.011484 | | 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003831 | | 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | 0.004009 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | -0.004010 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004554 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.005322 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.004912 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.014501 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.007289 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.011069 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.005532 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.009060 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.004765 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.005934 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.014501 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.004429 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.007289 | | 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | -0.003808 | | 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | -0.011069 | | 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.004025 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.005532 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.009060 | | 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | 0.004555 | | 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | 0.004009 | | 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | -0.004009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.003618 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= 0.508953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489274 13.313825 2 0.508952 13.849278 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.459737902621441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1564 % Double Excitation Contribution (+/-): 0.3390 % / 0.5046 % ||T1||/||T2|| : 10.8414 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 | | 0.667092 | | 3 3 | 1 1 | 110 | | 0.667092 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.037609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8661 % Double Excitation Contribution (+/-): 0.2052 % / 0.9287 % ||T1||/||T2|| : 9.3375 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 | | 0.693508 | | 3 3 | 1 1 | 110 | | -0.693508 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.046766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198863 Printed all double excitations greater than 0.021297 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.489274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489291 13.314287 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.479398448087011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1576 % Double Excitation Contribution (+/-): 0.3384 % / 0.5040 % ||T1||/||T2|| : 10.8493 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 | | 0.667102 | | 3 3 | 1 1 | 110 | | 0.667102 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.037555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018357 ******************************************************************************* -------------------------- 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= 0.500960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3756444071 10.2218042866 2 0.4476406050 12.1809204912 3 0.4989571449 13.5773145738 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.593045098618461 @@ 2 2 -459.521048900649191 @@ 2 3 -459.469732360783723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4794 % Double Excitation Contribution : 4.5206 % ||T1||/||T2|| : 4.5958 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 | | 0.957940 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.092849 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.069393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195427 Printed all double excitations greater than 0.042523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8573 % Double Excitation Contribution : 4.1427 % ||T1||/||T2|| : 4.8103 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 | | 0.790946 | | 1 2 | 3 1 | 49 | | 0.498174 | | 1 2 | 5 1 | 51 | | 0.218451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.045757 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.049483 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.060324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.195813 Printed all double excitations greater than 0.040707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3970 % Double Excitation Contribution : 4.6030 % ||T1||/||T2|| : 4.5525 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 | | -0.547152 | | 1 2 | 3 1 | 49 | | 0.771961 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.046395 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.067198 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.055324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.195343 Printed all double excitations greater than 0.042909 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= 0.498957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375645 10.221823 2 0.447642 12.180963 3 0.498958 13.577347 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 -459.469731177969777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4794 % Double Excitation Contribution : 4.5206 % ||T1||/||T2|| : 4.5958 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 | | 0.957940 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.092849 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.069393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195427 Printed all double excitations greater than 0.042523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8573 % Double Excitation Contribution : 4.1427 % ||T1||/||T2|| : 4.8103 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 | | 0.790949 | | 1 2 | 3 1 | 49 | | 0.498171 | | 1 2 | 5 1 | 51 | | 0.218449 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.045757 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.049483 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.060324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.195813 Printed all double excitations greater than 0.040707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3970 % Double Excitation Contribution : 4.6030 % ||T1||/||T2|| : 4.5525 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 | | -0.547145 | | 1 2 | 3 1 | 49 | | 0.771965 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.046395 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.067198 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.055324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.195343 Printed all double excitations greater than 0.042909 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= 0.447642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375699 10.223281 2 0.447702 12.182588 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 -459.520987634674952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4980 % Double Excitation Contribution : 4.5020 % ||T1||/||T2|| : 4.6057 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 | | 0.958038 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.092547 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.069084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.195446 Printed all double excitations greater than 0.042436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8674 % Double Excitation Contribution : 4.1326 % ||T1||/||T2|| : 4.8164 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 | | 0.791024 | | 1 2 | 3 1 | 49 | | 0.498175 | | 1 2 | 5 1 | 51 | | 0.218411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.045610 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.049358 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.060184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.195824 Printed all double excitations greater than 0.040658 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.375699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375771 10.225243 Converged root to diff. -0.000072 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.592918739855122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5217 % Double Excitation Contribution : 4.4783 % ||T1||/||T2|| : 4.6184 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 | | 0.958161 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.092165 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.068691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.195470 Printed all double excitations greater than 0.042324 ******************************************************************************* -------------------------- 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= 0.489525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3664669572 9.9720731734 2 0.4136263714 11.2553461128 3 0.4879432251 13.2776105709 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.602222548442228 @@ 2 2 -459.555063134222792 @@ 2 3 -459.480746280567701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7025 % Double Excitation Contribution (+/-): 0.2956 % / 1.0020 % ||T1||/||T2|| : 8.7217 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 | | 0.960202 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.037907 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.025961 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.035089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0543 % Double Excitation Contribution (+/-): 0.1766 % / 0.7691 % ||T1||/||T2|| : 10.2344 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 | | 0.668702 | | 1 2 | 3 1 | 49 | | 0.630616 | | 1 2 | 5 1 | 51 | | 0.308646 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.022857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7029 % Double Excitation Contribution (+/-): 0.2720 % / 1.0251 % ||T1||/||T2|| : 8.7234 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 | | 0.705475 | | 1 2 | 3 1 | 49 | | -0.657337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.024151 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.027913 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.032269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022778 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= 0.487943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366466 9.972038 2 0.413626 11.255349 3 0.487942 13.277586 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 -459.480747179052685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7025 % Double Excitation Contribution (+/-): 0.2956 % / 1.0020 % ||T1||/||T2|| : 8.7217 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 | | 0.960203 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.037907 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.025961 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.035089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0543 % Double Excitation Contribution (+/-): 0.1766 % / 0.7691 % ||T1||/||T2|| : 10.2344 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 | | 0.668705 | | 1 2 | 3 1 | 49 | | 0.630615 | | 1 2 | 5 1 | 51 | | 0.308645 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.022857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7029 % Double Excitation Contribution (+/-): 0.2720 % / 1.0251 % ||T1||/||T2|| : 8.7234 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 | | 0.705471 | | 1 2 | 3 1 | 49 | | -0.657341 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.024151 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.027913 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.032269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022778 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= 0.413626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366531 9.973808 2 0.413691 11.257114 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.554998148975699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7100 % Double Excitation Contribution (+/-): 0.2935 % / 0.9965 % ||T1||/||T2|| : 8.7476 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 | | 0.960254 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.037742 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.025798 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.034898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.198706 Printed all double excitations greater than 0.022715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0573 % Double Excitation Contribution (+/-): 0.1759 % / 0.7668 % ||T1||/||T2|| : 10.2509 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 | | 0.668748 | | 1 2 | 3 1 | 49 | | 0.630614 | | 1 2 | 5 1 | 51 | | 0.308618 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.022782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199055 Printed all double excitations greater than 0.019418 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366572 9.974935 Converged root to diff. -0.000041 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.602117394974016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7150 % Double Excitation Contribution (+/-): 0.2921 % / 0.9928 % ||T1||/||T2|| : 8.7649 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 | | 0.960277 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.037624 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.025672 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.034757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.022671 ******************************************************************************* -------------------------- 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= 0.500960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3756444071 10.2218042866 2 0.4476406050 12.1809204912 3 0.4989571449 13.5773145738 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.593045098618575 @@ 3 2 -459.521048900649419 @@ 3 3 -459.469732360783837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4794 % Double Excitation Contribution : 4.5206 % ||T1||/||T2|| : 4.5958 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 | | 0.957940 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.069393 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.092849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195427 Printed all double excitations greater than 0.042523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8573 % Double Excitation Contribution : 4.1427 % ||T1||/||T2|| : 4.8103 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 | | 0.790946 | | 1 3 | 3 1 | 60 | | 0.498174 | | 1 3 | 5 1 | 62 | | 0.218451 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.049483 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.045757 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.060324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.195813 Printed all double excitations greater than 0.040707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3970 % Double Excitation Contribution : 4.6030 % ||T1||/||T2|| : 4.5525 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 | | -0.547152 | | 1 3 | 3 1 | 60 | | 0.771961 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.046395 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.055324 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.067198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.195343 Printed all double excitations greater than 0.042909 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= 0.498957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375645 10.221823 2 0.447642 12.180963 3 0.498958 13.577347 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 -459.469731177969948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4794 % Double Excitation Contribution : 4.5206 % ||T1||/||T2|| : 4.5958 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 | | 0.957940 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.069393 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.092849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195427 Printed all double excitations greater than 0.042523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8573 % Double Excitation Contribution : 4.1427 % ||T1||/||T2|| : 4.8103 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 | | 0.790949 | | 1 3 | 3 1 | 60 | | 0.498171 | | 1 3 | 5 1 | 62 | | 0.218449 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.049483 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.045757 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.060324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.195813 Printed all double excitations greater than 0.040707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3970 % Double Excitation Contribution : 4.6030 % ||T1||/||T2|| : 4.5525 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 | | -0.547145 | | 1 3 | 3 1 | 60 | | 0.771965 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.046395 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.055324 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.067198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.195343 Printed all double excitations greater than 0.042909 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= 0.447642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375699 10.223281 2 0.447702 12.182588 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 -459.520987634675350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4980 % Double Excitation Contribution : 4.5020 % ||T1||/||T2|| : 4.6057 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 | | 0.958038 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.069084 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.092547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.195446 Printed all double excitations greater than 0.042436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8674 % Double Excitation Contribution : 4.1326 % ||T1||/||T2|| : 4.8164 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 | | 0.791024 | | 1 3 | 3 1 | 60 | | 0.498175 | | 1 3 | 5 1 | 62 | | 0.218411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.049358 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.045610 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.060184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.195824 Printed all double excitations greater than 0.040658 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.375699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375771 10.225243 Converged root to diff. -0.000072 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.592918739855236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5217 % Double Excitation Contribution : 4.4783 % ||T1||/||T2|| : 4.6184 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 | | 0.958161 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.068691 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.092165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.195470 Printed all double excitations greater than 0.042324 ******************************************************************************* -------------------------- 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= 0.489525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3664669572 9.9720731734 2 0.4136263714 11.2553461128 3 0.4879432251 13.2776105709 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.602222548442342 @@ 3 2 -459.555063134222962 @@ 3 3 -459.480746280567871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7025 % Double Excitation Contribution (+/-): 0.2956 % / 1.0020 % ||T1||/||T2|| : 8.7217 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 | | 0.960202 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.035089 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.037907 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.025961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0543 % Double Excitation Contribution (+/-): 0.1766 % / 0.7691 % ||T1||/||T2|| : 10.2344 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 | | 0.668702 | | 1 3 | 3 1 | 60 | | 0.630616 | | 1 3 | 5 1 | 62 | | 0.308646 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.022857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7029 % Double Excitation Contribution (+/-): 0.2720 % / 1.0251 % ||T1||/||T2|| : 8.7234 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 | | 0.705475 | | 1 3 | 3 1 | 60 | | -0.657337 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.027913 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.032269 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.024151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022778 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= 0.487943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366466 9.972038 2 0.413626 11.255349 3 0.487942 13.277586 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 -459.480747179052798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7025 % Double Excitation Contribution (+/-): 0.2956 % / 1.0020 % ||T1||/||T2|| : 8.7217 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 | | 0.960203 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.035089 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.037907 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.025961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0543 % Double Excitation Contribution (+/-): 0.1766 % / 0.7691 % ||T1||/||T2|| : 10.2344 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 | | 0.668705 | | 1 3 | 3 1 | 60 | | 0.630615 | | 1 3 | 5 1 | 62 | | 0.308645 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.022857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7029 % Double Excitation Contribution (+/-): 0.2720 % / 1.0251 % ||T1||/||T2|| : 8.7234 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 | | 0.705471 | | 1 3 | 3 1 | 60 | | -0.657341 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.027913 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.032269 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.024151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022778 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= 0.413626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366531 9.973808 2 0.413691 11.257114 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.554998148975812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7100 % Double Excitation Contribution (+/-): 0.2935 % / 0.9965 % ||T1||/||T2|| : 8.7476 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 | | 0.960254 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.034898 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.037742 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.025798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.198706 Printed all double excitations greater than 0.022715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0573 % Double Excitation Contribution (+/-): 0.1759 % / 0.7668 % ||T1||/||T2|| : 10.2509 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 | | 0.668748 | | 1 3 | 3 1 | 60 | | 0.630614 | | 1 3 | 5 1 | 62 | | 0.308618 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.022782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199055 Printed all double excitations greater than 0.019418 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366572 9.974935 Converged root to diff. -0.000041 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.602117394974130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7150 % Double Excitation Contribution (+/-): 0.2921 % / 0.9928 % ||T1||/||T2|| : 8.7649 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 | | 0.960277 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.034757 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.037624 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.025672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.022671 ******************************************************************************* -------------------------- 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= 0.572728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5194780289 14.1357162318 2 0.5231702307 14.2361861543 3 0.5719124199 15.5625285925 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.449211476815947 @@ 4 2 -459.445519274989294 @@ 4 3 -459.396777085762778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4442 % Double Excitation Contribution : 4.5558 % ||T1||/||T2|| : 4.5771 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 | | 0.686390 | | 3 2 | 1 1 | 23 | | 0.686390 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056215 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063576 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056215 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195391 Printed all double excitations greater than 0.042689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6187 % Double Excitation Contribution : 4.3813 % ||T1||/||T2|| : 4.6717 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 | | -0.685528 | | 3 2 | 1 1 | 23 | | 0.685528 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.053479 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.053479 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053479 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.053479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195570 Printed all double excitations greater than 0.041863 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9539 % Double Excitation Contribution : 4.0461 % ||T1||/||T2|| : 4.8698 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 | | -0.686081 | | 3 2 | 2 1 | 24 | | 0.686082 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.009308 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010660 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.009308 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010660 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.008208 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.011242 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.030689 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.016838 | | 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | 0.008501 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.015586 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.012946 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.015155 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | -0.026033 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.011338 | | 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | 0.008562 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.011345 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.018701 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.030689 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.015586 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.026033 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | -0.011345 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.018701 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.030689 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.026032 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.015586 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | 0.011345 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.018701 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.008208 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.012946 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.011242 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.015155 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.030689 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | -0.026033 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.016838 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.011338 | | 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | -0.008562 | | 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | -0.008501 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.015586 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.011345 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.018701 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.013538 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.015581 | | 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.013538 | | 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.013538 | | 4 1 2 2 | 8 15 1 1 | 54 61 | 6054 | -0.015581 | | 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | -0.008430 | | 4 1 2 2 | 4 19 1 1 | 50 65 | 6450 | -0.015581 | | 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | 0.008430 | | 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | -0.009452 | | 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | -0.009452 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.008430 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.008430 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.013538 | | 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | -0.009452 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.015581 | | 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | 0.009452 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.019252 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.011561 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.014071 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.012187 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.016734 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.010094 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.010269 | | 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | -0.012539 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.020455 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008063 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.012020 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.009552 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018924 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.009319 | | 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | -0.008690 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.019252 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.011561 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.019448 | | 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | 0.008529 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.011125 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.019448 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.012278 | | 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | 0.008529 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.011125 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018924 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.019448 | | 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | -0.008529 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.011125 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | 0.010079 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.019252 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.016700 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.009556 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.011561 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.033261 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.016836 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.014343 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018924 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.011186 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.008511 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.008217 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018924 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.014070 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.012278 | | 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | 0.008529 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.011125 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.014070 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.019252 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.016700 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.009556 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.011561 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.016734 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.010094 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018924 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.020455 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.012020 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.009552 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018924 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | -0.010079 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.014071 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.019448 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.033261 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.016836 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.014343 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018924 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.012187 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.010269 | | 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | 0.012539 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.011186 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008063 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.008511 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.008217 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018924 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.009319 | | 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | 0.008690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195912 Printed all double excitations greater than 0.008046 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= 0.571912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519479 14.135733 2 0.523171 14.236199 3 0.571913 15.562546 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 -459.396776431035335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4442 % Double Excitation Contribution : 4.5558 % ||T1||/||T2|| : 4.5771 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 | | 0.686390 | | 3 2 | 1 1 | 23 | | 0.686390 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056215 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063576 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056215 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195391 Printed all double excitations greater than 0.042689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6187 % Double Excitation Contribution : 4.3813 % ||T1||/||T2|| : 4.6717 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 | | -0.685528 | | 3 2 | 1 1 | 23 | | 0.685528 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.053479 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.053479 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053479 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.053479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195570 Printed all double excitations greater than 0.041863 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9539 % Double Excitation Contribution : 4.0461 % ||T1||/||T2|| : 4.8698 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 | | -0.686081 | | 3 2 | 2 1 | 24 | | 0.686082 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.009308 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010660 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.009308 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010660 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | -0.008208 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.011242 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.030689 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.016838 | | 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | 0.008501 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.015586 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.012946 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.015155 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | -0.026033 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.011338 | | 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | 0.008562 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.011345 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.018701 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.030689 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.015586 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.026033 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | -0.011345 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.018701 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.030689 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.026032 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.015586 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | 0.011345 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.018701 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | 0.008208 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.012946 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.011242 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.015155 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.030689 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | -0.026033 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.016838 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.011338 | | 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | -0.008562 | | 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | -0.008501 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.015586 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.011345 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.018701 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.013538 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.015581 | | 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.013538 | | 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.013538 | | 4 1 2 2 | 8 15 1 1 | 54 61 | 6054 | -0.015581 | | 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | -0.008430 | | 4 1 2 2 | 4 19 1 1 | 50 65 | 6450 | -0.015581 | | 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | 0.008430 | | 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | -0.009452 | | 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | -0.009452 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.008430 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.008430 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.013538 | | 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | -0.009452 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.015581 | | 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | 0.009452 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.019252 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.011561 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.014071 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.012187 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.016734 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.010094 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.010269 | | 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | -0.012539 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.020455 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008063 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.012020 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.009552 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018924 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.009319 | | 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | -0.008690 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.019252 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.011561 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.019448 | | 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | 0.008529 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.011125 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.019448 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.012278 | | 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | 0.008529 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.011125 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018924 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.019448 | | 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | -0.008529 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.011125 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | 0.010079 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.019252 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.016700 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.009556 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.011561 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.033261 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.016836 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.014343 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018924 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.011186 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.008511 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.008217 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018924 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.014070 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.012278 | | 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | 0.008529 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.011125 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.014070 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.019252 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.016700 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.009556 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.011561 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.016734 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.010094 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018924 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.020455 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.012020 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.009552 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018924 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | -0.010079 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.014071 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.019448 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.033261 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.016836 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.014343 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018924 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.012187 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.010269 | | 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | 0.012539 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.011186 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008063 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.008511 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.008217 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018924 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.009319 | | 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | 0.008690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195912 Printed all double excitations greater than 0.008046 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= 0.523171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519535 14.137268 2 0.523219 14.237503 Converged root to diff. -0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.445470884289193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4583 % Double Excitation Contribution : 4.5417 % ||T1||/||T2|| : 4.5846 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 | | 0.686442 | | 3 2 | 1 1 | 23 | | 0.686442 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056063 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063456 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056063 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195406 Printed all double excitations greater than 0.042622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6326 % Double Excitation Contribution : 4.3674 % ||T1||/||T2|| : 4.6794 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 | | -0.685579 | | 3 2 | 1 1 | 23 | | 0.685579 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.053330 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.053330 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053330 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.053330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195584 Printed all double excitations greater than 0.041797 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.519535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519538 14.137341 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 -459.449151777116413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4583 % Double Excitation Contribution : 4.5417 % ||T1||/||T2|| : 4.5846 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 | | 0.686442 | | 3 2 | 1 1 | 23 | | 0.686442 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056063 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063456 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056063 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195406 Printed all double excitations greater than 0.042622 ******************************************************************************* -------------------------- 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= 0.547270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5089253341 13.8485628004 2 0.5241819807 14.2637172733 3 0.5471328717 14.8882427866 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.459764171568679 @@ 4 2 -459.444507524951973 @@ 4 3 -459.421556633938678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8637 % Double Excitation Contribution (+/-): 0.2056 % / 0.9306 % ||T1||/||T2|| : 9.3278 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 | | 0.693498 | | 3 2 | 1 1 | 23 | | 0.693498 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025572 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6489 % Double Excitation Contribution (+/-): 0.2256 % / 1.1254 % ||T1||/||T2|| : 8.5450 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 | | -0.697421 | | 3 2 | 1 1 | 23 | | 0.697421 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030914 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198644 Printed all double excitations greater than 0.023247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1213 % Double Excitation Contribution (+/-): 0.1455 % / 0.7332 % ||T1||/||T2|| : 10.6208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.691414 | | 3 2 | 2 1 | 24 | | 0.691414 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003910 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003910 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005080 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005470 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005080 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005470 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004363 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.005237 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.007561 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.004336 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005226 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.006096 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.004087 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004421 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.015416 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.007880 | | 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.004394 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004790 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.012248 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.005653 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.008876 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004421 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.015416 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004790 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.012248 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.007880 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.005653 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.008876 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004363 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.005237 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.007561 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.006096 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.004336 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.004087 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005226 | | 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.004394 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005840 | | 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.005397 | | 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | -0.003899 | | 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.007382 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | -0.004110 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | -0.003899 | | 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | -0.004944 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.005701 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.007382 | | 4 1 2 2 | 8 15 1 1 | 54 61 | (-) 6054 | -0.007991 | | 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | -0.004389 | | 4 1 2 2 | 4 19 1 1 | 50 65 | (+) 6450 | 0.006828 | | 4 1 2 2 | 4 19 1 1 | 50 65 | (-) 6450 | -0.007991 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005569 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | 0.004389 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.004482 | | 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.004906 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003946 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003946 | | 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.004906 | | 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.005397 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005840 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.006824 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.006561 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.004081 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.008438 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004924 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (-) 13148 | 0.003942 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005086 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.003751 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.005188 | | 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | 0.006371 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007661 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.003831 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004184 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.006138 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004915 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004916 | | 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.004513 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005801 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | -0.004051 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003830 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.003969 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.004101 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.010067 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.006112 | | 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | -0.004334 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.005765 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.009643 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | -0.006037 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.010023 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.008460 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.004835 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.005864 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.016683 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005866 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006832 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.006193 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005516 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | 0.003839 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.005125 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.003969 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.006112 | | 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | 0.004334 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.005765 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.005125 | | 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | -0.004051 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | 0.006037 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.010023 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.008460 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.004835 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.005864 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005801 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.008438 | | 3 2 2 2 | 19 5 1 1 | 41 91 | (-) 16161 | 0.003942 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005086 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.009643 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004924 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007661 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003830 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.006138 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004915 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.006824 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.006561 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.004101 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.010067 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.016683 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005866 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006832 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.006193 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.004081 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.003751 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.005188 | | 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | 0.006371 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005516 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.003831 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004184 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | 0.003839 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004916 | | 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.004513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.003750 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= 0.547133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508925 13.848562 2 0.524182 14.263716 3 0.547133 14.888244 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 -459.421556607422701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8637 % Double Excitation Contribution (+/-): 0.2056 % / 0.9306 % ||T1||/||T2|| : 9.3278 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 | | 0.693498 | | 3 2 | 1 1 | 23 | | 0.693498 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025572 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6489 % Double Excitation Contribution (+/-): 0.2256 % / 1.1254 % ||T1||/||T2|| : 8.5450 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 | | -0.697421 | | 3 2 | 1 1 | 23 | | 0.697421 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030914 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198644 Printed all double excitations greater than 0.023247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1213 % Double Excitation Contribution (+/-): 0.1455 % / 0.7332 % ||T1||/||T2|| : 10.6208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.691414 | | 3 2 | 2 1 | 24 | | 0.691414 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003910 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003910 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005080 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005470 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005080 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005470 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004363 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.005237 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.007561 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.004336 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005226 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.006096 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.004087 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004421 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.015416 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.007880 | | 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.004394 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004790 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.012248 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.005653 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.008876 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004421 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.015416 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004790 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.012248 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.007880 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.005653 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.008876 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004363 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.005237 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.007561 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.006096 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.004336 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.004087 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005226 | | 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.004394 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005840 | | 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.005397 | | 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | -0.003899 | | 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.007382 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | -0.004110 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | -0.003899 | | 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | -0.004944 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.005701 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.007382 | | 4 1 2 2 | 8 15 1 1 | 54 61 | (-) 6054 | -0.007991 | | 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | -0.004389 | | 4 1 2 2 | 4 19 1 1 | 50 65 | (+) 6450 | 0.006828 | | 4 1 2 2 | 4 19 1 1 | 50 65 | (-) 6450 | -0.007991 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005569 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | 0.004389 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.004482 | | 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.004906 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003946 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003946 | | 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.004906 | | 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.005397 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005840 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.006824 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.006561 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.004081 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.008438 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004924 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (-) 13148 | 0.003942 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005086 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.003751 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.005188 | | 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | 0.006371 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007661 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.003831 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004184 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.006138 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004915 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004916 | | 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.004513 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005801 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | -0.004051 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003830 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.003969 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.004101 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.010067 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.006112 | | 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | -0.004334 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.005765 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.009643 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | -0.006037 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.010023 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.008460 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.004835 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.005864 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.016683 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005866 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006832 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.006193 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005516 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | 0.003839 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.005125 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.003969 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.006112 | | 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | 0.004334 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.005765 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.005125 | | 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | -0.004051 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | 0.006037 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.010023 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.008460 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.004835 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.005864 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005801 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.008438 | | 3 2 2 2 | 19 5 1 1 | 41 91 | (-) 16161 | 0.003942 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005086 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.009643 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004924 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007661 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003830 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.006138 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004915 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.006824 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.006561 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.004101 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.010067 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.016683 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005866 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006832 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.006193 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.004081 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.003751 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.005188 | | 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | 0.006371 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005516 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.003831 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004184 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | 0.003839 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004916 | | 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.004513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.003750 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= 0.524182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508946 13.849123 2 0.524205 14.264351 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.444484235975779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8653 % Double Excitation Contribution (+/-): 0.2053 % / 0.9294 % ||T1||/||T2|| : 9.3344 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 | | 0.693505 | | 3 2 | 1 1 | 23 | | 0.693505 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025540 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6509 % Double Excitation Contribution (+/-): 0.2253 % / 1.1238 % ||T1||/||T2|| : 8.5512 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 | | -0.697428 | | 3 2 | 1 1 | 23 | | 0.697428 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030884 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.023230 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.508946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508942 13.849011 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.459747714164450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8653 % Double Excitation Contribution (+/-): 0.2053 % / 0.9294 % ||T1||/||T2|| : 9.3344 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 | | 0.693505 | | 3 2 | 1 1 | 23 | | 0.693505 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025540 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021304 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.7177880075 Total MP2 energy: -459.9414683792 Total CC2 energy: -459.9419970278 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5244520 | 14.27106 | 115103.903 | 97.68 | | ^1A1 | 2 | 0.5659977 | 15.40158 | 124222.135 | 96.80 | | ^1A1 | 3 | 0.5720513 | 15.56631 | 125550.744 | 96.00 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4910177 | 13.36127 | 107765.923 | 99.43 | | ^3A1 | 2 | 0.5123852 | 13.94271 | 112455.549 | 99.25 | | ^3A1 | 3 | 0.5186055 | 14.11197 | 113820.744 | 99.48 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3786496 | 10.30358 | 83103.976 | 96.96 | | ^1B1 | 2 | 0.4525193 | 12.31368 | 99316.500 | 97.43 | | ^1B1 | 3 | 0.5040499 | 13.71590 | 110626.162 | 97.12 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3691100 | 10.04400 | 81010.290 | 99.10 | | ^3B1 | 2 | 0.4167792 | 11.34114 | 91472.460 | 99.39 | | ^3B1 | 3 | 0.4917845 | 13.38214 | 107934.216 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3786496 | 10.30358 | 83103.976 | 96.96 | | ^1B2 | 2 | 0.4525193 | 12.31368 | 99316.500 | 97.43 | | ^1B2 | 3 | 0.5040499 | 13.71590 | 110626.162 | 97.12 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3691100 | 10.04400 | 81010.290 | 99.10 | | ^3B2 | 2 | 0.4167792 | 11.34114 | 91472.460 | 99.39 | | ^3B2 | 3 | 0.4917845 | 13.38214 | 107934.216 | 99.14 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5244522 | 14.27107 | 115103.944 | 97.18 | | ^1A2 | 2 | 0.5280937 | 14.37016 | 115903.176 | 97.32 | | ^1A2 | 3 | 0.5787627 | 15.74893 | 127023.724 | 97.68 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5123855 | 13.94272 | 112455.623 | 99.25 | | ^3A2 | 2 | 0.5292839 | 14.40255 | 116164.395 | 99.14 | | ^3A2 | 3 | 0.5510402 | 14.99457 | 120939.344 | 99.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.4175450530 2 ^1A1 -459.3759993304 3 ^1A1 -459.3699457416 1 ^3A1 -459.4509793506 2 ^3A1 -459.4296118397 3 ^3A1 -459.4233915532 1 ^1B1 -459.5633474495 2 ^1B1 -459.4894777537 3 ^1B1 -459.4379471393 1 ^3B1 -459.5728869864 2 ^3B1 -459.5252178319 3 ^3B1 -459.4502125488 1 ^1B2 -459.5633474495 2 ^1B2 -459.4894777537 3 ^1B2 -459.4379471393 1 ^3B2 -459.5728869864 2 ^3B2 -459.5252178319 3 ^3B2 -459.4502125488 1 ^1A2 -459.4175448674 2 ^1A2 -459.4139032971 3 ^1A2 -459.3632343505 1 ^3A2 -459.4296115050 2 ^3A2 -459.4127130939 3 ^3A2 -459.3909568248 Total SCF energy: -459.7177880075 Total RSTAR energy: -459.9419970278 Total CCSD energy: -459.9596856350 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5213323 | 14.18617 | 114419.218 | 96.77 | | ^1A1 | 2 | 0.5618176 | 15.28784 | 123304.720 | 94.81 | | ^1A1 | 3 | 0.5679475 | 15.45464 | 124650.063 | 95.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4898414 | 13.32926 | 107507.750 | 99.28 | | ^3A1 | 2 | 0.5103288 | 13.88675 | 112004.218 | 99.05 | | ^3A1 | 3 | 0.5156424 | 14.03134 | 113170.424 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3777854 | 10.28006 | 82914.308 | 96.26 | | ^1B1 | 2 | 0.4491764 | 12.22271 | 98582.819 | 96.39 | | ^1B1 | 3 | 0.5009601 | 13.63182 | 109948.023 | 96.09 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3680762 | 10.01586 | 80783.396 | 98.94 | | ^3B1 | 2 | 0.4142011 | 11.27099 | 90906.641 | 99.18 | | ^3B1 | 3 | 0.4895251 | 13.32066 | 107438.348 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3777854 | 10.28006 | 82914.308 | 96.26 | | ^1B2 | 2 | 0.4491764 | 12.22271 | 98582.819 | 96.39 | | ^1B2 | 3 | 0.5009601 | 13.63182 | 109948.023 | 96.09 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3680762 | 10.01586 | 80783.396 | 98.94 | | ^3B2 | 2 | 0.4142011 | 11.27099 | 90906.641 | 99.18 | | ^3B2 | 3 | 0.4895251 | 13.32066 | 107438.348 | 98.93 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5213320 | 14.18617 | 114419.152 | 96.12 | | ^1A2 | 2 | 0.5250111 | 14.28628 | 115226.607 | 96.33 | | ^1A2 | 3 | 0.5727279 | 15.58472 | 125699.233 | 96.38 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5103298 | 13.88678 | 112004.446 | 99.05 | | ^3A2 | 2 | 0.5256653 | 14.30408 | 115370.187 | 98.87 | | ^3A2 | 3 | 0.5472702 | 14.89198 | 120111.927 | 99.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.4383533138 2 ^1A1 -459.3978679881 3 ^1A1 -459.3917381528 1 ^3A1 -459.4698442781 2 ^3A1 -459.4493568620 3 ^3A1 -459.4440432363 1 ^1B1 -459.5819002455 2 ^1B1 -459.5105092579 3 ^1B1 -459.4587255772 1 ^3B1 -459.5916093951 2 ^3B1 -459.5454844977 3 ^3B1 -459.4701604997 1 ^1B2 -459.5819002455 2 ^1B2 -459.5105092579 3 ^1B2 -459.4587255772 1 ^3B2 -459.5916093951 2 ^3B2 -459.5454844977 3 ^3B2 -459.4701604997 1 ^1A2 -459.4383536140 2 ^1A2 -459.4346745780 3 ^1A2 -459.3869577847 1 ^3A2 -459.4493558244 2 ^3A2 -459.4340203817 3 ^3A2 -459.4124154244 Total SCF energy: -459.7177880075 Total RSTAR energy: -459.9596856350 Total CC3 energy: -459.9686895057 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5195408 | 14.13742 | 114026.018 | 96.24 | | ^1A1 | 2 | 0.5588350 | 15.20667 | 122650.108 | 93.40 | | ^1A1 | 3 | 0.5644884 | 15.36051 | 123890.882 | 94.24 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4892911 | 13.31429 | 107386.974 | 99.16 | | ^3A1 | 2 | 0.5089516 | 13.84928 | 111701.964 | 98.87 | | ^3A1 | 3 | 0.5154316 | 14.02561 | 113124.158 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3757708 | 10.22524 | 82472.150 | 95.52 | | ^1B1 | 2 | 0.4477019 | 12.18259 | 98259.202 | 95.87 | | ^1B1 | 3 | 0.4989583 | 13.57735 | 109508.694 | 95.40 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3665721 | 9.97493 | 80453.278 | 98.72 | | ^3B1 | 2 | 0.4136914 | 11.25711 | 90794.757 | 99.06 | | ^3B1 | 3 | 0.4879423 | 13.27759 | 107090.961 | 98.70 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3757708 | 10.22524 | 82472.150 | 95.52 | | ^1B2 | 2 | 0.4477019 | 12.18259 | 98259.202 | 95.87 | | ^1B2 | 3 | 0.4989583 | 13.57735 | 109508.694 | 95.40 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3665721 | 9.97493 | 80453.278 | 98.72 | | ^3B2 | 2 | 0.4136914 | 11.25711 | 90794.757 | 99.06 | | ^3B2 | 3 | 0.4879423 | 13.27759 | 107090.961 | 98.70 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5195377 | 14.13734 | 114025.350 | 95.46 | | ^1A2 | 2 | 0.5232186 | 14.23750 | 114833.213 | 95.63 | | ^1A2 | 3 | 0.5719131 | 15.56255 | 125520.410 | 95.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5089418 | 13.84901 | 111699.811 | 98.87 | | ^3A2 | 2 | 0.5242053 | 14.26435 | 115049.757 | 98.65 | | ^3A2 | 3 | 0.5471329 | 14.88824 | 120081.790 | 99.12 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.4491487336 2 ^1A1 -459.4098544892 3 ^1A1 -459.4042011079 1 ^3A1 -459.4793984481 2 ^3A1 -459.4597379026 3 ^3A1 -459.4532579097 1 ^1B1 -459.5929187399 2 ^1B1 -459.5209876347 3 ^1B1 -459.4697311780 1 ^3B1 -459.6021173950 2 ^3B1 -459.5549981490 3 ^3B1 -459.4807471791 1 ^1B2 -459.5929187399 2 ^1B2 -459.5209876347 3 ^1B2 -459.4697311780 1 ^3B2 -459.6021173950 2 ^3B2 -459.5549981490 3 ^3B2 -459.4807471791 1 ^1A2 -459.4491517771 2 ^1A2 -459.4454708843 3 ^1A2 -459.3967764310 1 ^3A2 -459.4597477142 2 ^3A2 -459.4444842360 3 ^3A2 -459.4215566074 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 6826.768 1726.217 Date and time (Linux) : Wed Jan 22 19:03:05 2020 Host name : nazare074.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 53 minutes 50 seconds Total wall time used in DALTON: 28 minutes 47 seconds Date and time (Linux) : Wed Jan 22 19:03:05 2020 Host name : nazare074.cluster