************************************************************************ *************** 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 19:05:34 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 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 1.88 seconds Total CPU time used in HERMIT: 2.20 seconds Total wall time used in HERMIT: 0.56 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884945 -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 19:05:35 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 -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.80 seconds WALL time used in FORMSUP is 0.22 seconds @ 1 -459.429213849 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 : 1.357 0.362 .-----------------------------------. | --- 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 19:05:35 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 : 1.42 seconds Total wall time used in SIRIUS : 0.38 seconds Date and time (Linux) : Wed Jan 22 19:05:35 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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster MP2 energy : -460.0784451367446763 Iter. 1: Coupled cluster CC2 energy : -460.0784147904356587 Iter. 2: Coupled cluster CC2 energy : -460.0795468680013869 Iter. 3: Coupled cluster CC2 energy : -460.0796198308164549 Iter. 4: Coupled cluster CC2 energy : -460.0795734370946661 Iter. 5: Coupled cluster CC2 energy : -460.0795756616347489 Iter. 6: Coupled cluster CC2 energy : -460.0795767710458222 Iter. 7: Coupled cluster CC2 energy : -460.0795766454384079 Iter. 8: Coupled cluster CC2 energy : -460.0795766067943759 Iter. 9: Coupled cluster CC2 energy : -460.0795766112281626 CC2 energy converged to within 0.10D-07 is -460.079576611228 Final 2-norm of the CC vector function: 1.92311334D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.7177880075 Total MP2 energy: -460.0784451367 Total CC2 energy: -460.0795766112 +--------------------------------------------+ ! 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: 108415 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 Start vector guessed from diagonal ... selected element no.173 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5243009836 14.2669555071 2 0.5656872931 15.3931342763 3 0.5711472578 15.5417074738 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.555275627600849 @@ 1 2 -459.513889318088218 @@ 1 3 -459.508429353379029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6623 % Double Excitation Contribution : 2.3377 % ||T1||/||T2|| : 6.4636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.694413 | | 3 3 | 1 2 | 285 | | 0.694413 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047700 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197649 Printed all double excitations greater than 0.030579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6964 % Double Excitation Contribution : 3.3036 % ||T1||/||T2|| : 5.4102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.726847 | | 2 2 | 1 2 | 239 | | 0.442907 | | 3 3 | 1 2 | 285 | | 0.442907 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.038128 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.047548 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.047548 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.050208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.196669 Printed all double excitations greater than 0.036352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0514 % Double Excitation Contribution : 3.9486 % ||T1||/||T2|| : 4.9321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.647267 | | 1 1 | 2 5 | 174 | | -0.223044 | | 2 2 | 1 2 | 239 | | -0.484012 | | 3 3 | 1 2 | 285 | | -0.484012 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.040007 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.040007 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.055164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.196012 Printed all double excitations greater than 0.039742 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 Start vector guessed from diagonal ... selected element no.173 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4912668958 13.3680522507 2 0.5123715499 13.9423391016 3 0.5186049366 14.1119581841 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.588309715448645 @@ 1 2 -459.567205061362699 @@ 1 3 -459.560971674586824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4210 % Double Excitation Contribution (+/-): 0.2344 % / 0.3446 % ||T1||/||T2|| : 13.1040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.669293 | | 3 3 | 1 2 | 285 | | 0.669293 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.028764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.199420 Printed all double excitations greater than 0.015218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2420 % Double Excitation Contribution (+/-): 0.1874 % / 0.5705 % ||T1||/||T2|| : 11.4427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.695053 | | 3 3 | 1 2 | 285 | | -0.695053 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.036144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199241 Printed all double excitations greater than 0.017412 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 : 99.4684 % Double Excitation Contribution (+/-): 0.1612 % / 0.3703 % ||T1||/||T2|| : 13.6793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | 0.667151 | | 3 3 | 2 2 | 286 | | 0.667151 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.003081 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004442 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.003670 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.003112 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004778 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.006603 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | -0.003540 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003074 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.005319 | | 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | 0.003165 | | 2 1 2 1 | 5 2 2 5 | 243 174 | (-) 29577 | -0.003131 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.004808 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004158 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.004377 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003457 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.004354 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (+) 28856 | 0.003120 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.003540 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.004767 | | 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | 0.003689 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.003307 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.003232 | | 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003371 | | 2 1 2 1 | 2 11 2 5 | 240 183 | (+) 28863 | 0.003073 | | 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.003229 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.003081 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004442 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.003670 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.003112 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004778 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.006603 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | -0.003540 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003074 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.005319 | | 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | 0.003165 | | 3 1 3 1 | 5 2 2 5 | 289 174 | (-) 41790 | -0.003131 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.004808 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004158 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.004377 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003457 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.004354 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (+) 40931 | -0.003120 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.003540 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.004767 | | 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | 0.003689 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.003307 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.003232 | | 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003371 | | 3 1 3 1 | 2 11 2 5 | 286 183 | (+) 40938 | -0.003073 | | 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.003229 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.009966 | | 2 2 2 2 | 4 1 2 2 | 242 239 | (-) 29400 | 0.002930 | | 2 2 2 2 | 5 1 2 2 | 243 239 | (-) 29642 | 0.003306 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.005014 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.007218 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.004826 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.007249 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004704 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (-) 41855 | 0.002998 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.004826 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.007249 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.007124 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003241 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004027 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004675 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.007124 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003241 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004027 | | 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003588 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004704 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (-) 40713 | -0.002998 | | 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003588 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004675 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.009966 | | 3 3 3 3 | 4 1 2 2 | 288 285 | (-) 41613 | 0.002930 | | 3 3 3 3 | 5 1 2 2 | 289 285 | (-) 41901 | 0.003306 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.005014 | | 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003771 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.004345 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.004358 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.003419 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.004606 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.011010 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.003104 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.005287 | | 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.007393 | | 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.003245 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.003930 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.007030 | | 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003447 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004778 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.011010 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.005287 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (+) 69950 | 0.003120 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.007393 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.003930 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (+) 70377 | -0.003073 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.007030 | | 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | 0.003732 | | 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.010320 | | 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003414 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | 0.010320 | | 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | -0.003414 | | 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003732 | | 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003771 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.004345 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.004358 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004778 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.011010 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.005287 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (+) 80349 | 0.003120 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.007393 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.003930 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (+) 80604 | -0.003073 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.007030 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.003419 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.004606 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.011010 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.003104 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.005287 | | 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.007393 | | 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.003245 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.003930 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.007030 | | 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003447 | | 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003732 | | 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | 0.003732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.002916 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3785459825 10.3007601700 2 0.4522910512 12.3074655683 3 0.5037858748 13.7087109994 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.701030628761771 @@ 2 2 -459.627285560050780 @@ 2 3 -459.575790736401984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9403 % Double Excitation Contribution : 3.0597 % ||T1||/||T2|| : 5.6287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.966725 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.076824 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.058194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.196917 Printed all double excitations greater than 0.034984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4131 % Double Excitation Contribution : 2.5869 % ||T1||/||T2|| : 6.1365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.803033 | | 1 2 | 3 2 | 161 | | 0.496447 | | 1 2 | 5 2 | 163 | | 0.216620 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.038207 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.040000 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.048559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197396 Printed all double excitations greater than 0.032168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0992 % Double Excitation Contribution : 2.9008 % ||T1||/||T2|| : 5.7856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.545498 | | 1 2 | 3 2 | 161 | | 0.785480 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.037853 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.052512 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.035071 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.034575 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.045502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.197078 Printed all double excitations greater than 0.034064 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3691036479 10.0438211767 2 0.4167751445 11.3410285875 3 0.4916468504 13.3783913408 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.710472963314146 @@ 2 2 -459.662801466680150 @@ 2 3 -459.587929760865279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0891 % Double Excitation Contribution (+/-): 0.2509 % / 0.6600 % ||T1||/||T2|| : 10.4298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.963471 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.030690 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.022123 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.028504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.019088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3813 % Double Excitation Contribution (+/-): 0.1506 % / 0.4680 % ||T1||/||T2|| : 12.6742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.668387 | | 1 2 | 3 2 | 161 | | 0.633277 | | 1 2 | 5 2 | 163 | | 0.307750 | +-----------------------------------------------------------------------------+ | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.017604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1295 % Double Excitation Contribution (+/-): 0.2288 % / 0.6417 % ||T1||/||T2|| : 10.6713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.708022 | | 1 2 | 3 2 | 161 | | -0.659122 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.019875 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.022463 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.025962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018660 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3785459825 10.3007601700 2 0.4522910512 12.3074655683 3 0.5037858748 13.7087109994 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.701030628761771 @@ 3 2 -459.627285560050780 @@ 3 3 -459.575790736401871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9403 % Double Excitation Contribution : 3.0597 % ||T1||/||T2|| : 5.6287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.966725 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.076824 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.058194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.196917 Printed all double excitations greater than 0.034984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4131 % Double Excitation Contribution : 2.5869 % ||T1||/||T2|| : 6.1365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.803033 | | 1 3 | 3 2 | 183 | | 0.496447 | | 1 3 | 5 2 | 185 | | 0.216620 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.038207 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.048559 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.040000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197396 Printed all double excitations greater than 0.032168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0992 % Double Excitation Contribution : 2.9008 % ||T1||/||T2|| : 5.7856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.545498 | | 1 3 | 3 2 | 183 | | 0.785480 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.037853 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.045502 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.035071 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.034575 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.052512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.197078 Printed all double excitations greater than 0.034064 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3691036479 10.0438211767 2 0.4167751445 11.3410285875 3 0.4916468504 13.3783913408 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.710472963314146 @@ 3 2 -459.662801466680150 @@ 3 3 -459.587929760865165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0891 % Double Excitation Contribution (+/-): 0.2509 % / 0.6600 % ||T1||/||T2|| : 10.4298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.963471 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.030690 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.028504 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.022123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.019088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3813 % Double Excitation Contribution (+/-): 0.1506 % / 0.4680 % ||T1||/||T2|| : 12.6742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.668387 | | 1 3 | 3 2 | 183 | | 0.633277 | | 1 3 | 5 2 | 185 | | 0.307750 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.017604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1295 % Double Excitation Contribution (+/-): 0.2288 % / 0.6417 % ||T1||/||T2|| : 10.6713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.708022 | | 1 3 | 3 2 | 183 | | -0.659122 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.022463 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.025962 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.019875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018660 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5243010273 14.2669566959 2 0.5279430320 14.3660606852 3 0.5783955751 15.7389442195 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.555275583913499 @@ 4 2 -459.551633579210375 @@ 4 3 -459.501181036122773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1603 % Double Excitation Contribution : 2.8397 % ||T1||/||T2|| : 5.8494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.692626 | | 3 2 | 1 2 | 79 | | 0.692625 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050351 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044800 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.044800 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197140 Printed all double excitations greater than 0.033703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3025 % Double Excitation Contribution : 2.6975 % ||T1||/||T2|| : 6.0060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.691871 | | 3 2 | 1 2 | 79 | | 0.691874 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.042121 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.042121 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.042121 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.042121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197284 Printed all double excitations greater than 0.032848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6616 % Double Excitation Contribution : 2.3384 % ||T1||/||T2|| : 6.4626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.692302 | | 3 2 | 2 2 | 80 | | 0.692298 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.007261 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.007261 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009556 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.008961 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009556 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.008961 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.006208 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.008605 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.023984 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.012002 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.011459 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.023984 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.011459 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.008584 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.010553 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | -0.017885 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.006960 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.007949 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.014845 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.017886 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.007949 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.014845 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.023985 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.017885 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.011459 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.007949 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.014845 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.006208 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.008584 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.008605 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.010553 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.023985 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | -0.017885 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.012003 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.006960 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.011459 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.007949 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.014845 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.008227 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.012632 | | 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.007709 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007839 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007839 | | 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.008226 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.008225 | | 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.008226 | | 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | -0.012632 | | 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.007839 | | 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.007709 | | 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | -0.012632 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.012632 | | 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.007839 | | 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.007709 | | 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.007709 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.008243 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.009530 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.010737 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.008769 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.008243 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.008970 | | 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | -0.010308 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.016673 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011200 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.008781 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.012969 | | 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | -0.007397 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011832 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.012441 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.007364 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.010736 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.021775 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.011320 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.011096 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.012969 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.007919 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008136 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008284 | | 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | -0.007543 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.012440 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.007364 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.010737 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.008243 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.012440 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.011766 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.007200 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.007364 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.013188 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.009256 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.012969 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.011033 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.009864 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.007812 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.012969 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.009531 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.010737 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.008770 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.008243 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.011321 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.011096 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.012969 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.007919 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.008970 | | 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | 0.010308 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.011034 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.009864 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.007811 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.012969 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.012969 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011831 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.013188 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008136 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008284 | | 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | 0.007396 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.012440 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.011766 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.007200 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.007364 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.009256 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.012969 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.021774 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.016674 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011200 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.008781 | | 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | 0.007543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197648 Printed all double excitations greater than 0.006117 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5123715383 13.9423387862 2 0.5291300629 14.3983614375 3 0.5509258178 14.9914540988 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.567205072956199 @@ 4 2 -459.550446548369791 @@ 4 3 -459.528650793449856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2421 % Double Excitation Contribution (+/-): 0.1874 % / 0.5705 % ||T1||/||T2|| : 11.4427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.695053 | | 3 2 | 1 2 | 79 | | 0.695052 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.019444 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.019444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199241 Printed all double excitations greater than 0.017412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1307 % Double Excitation Contribution (+/-): 0.1968 % / 0.6725 % ||T1||/||T2|| : 10.6784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.699097 | | 3 2 | 1 2 | 79 | | 0.699099 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024131 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4510 % Double Excitation Contribution (+/-): 0.1250 % / 0.4240 % ||T1||/||T2|| : 13.4595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.692027 | | 3 2 | 2 2 | 80 | | 0.692094 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003652 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003652 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004700 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.004381 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004699 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.004380 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003230 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.004238 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.006471 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.003012 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004097 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004400 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.011175 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.005517 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005116 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.003532 | | 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | 0.003201 | | 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003500 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004098 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.007640 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.003793 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.006645 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004400 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.011175 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004097 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.007638 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.005516 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.003792 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.006646 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003230 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.004238 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.006471 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.005115 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.003012 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.003532 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004096 | | 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | 0.003201 | | 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003500 | | 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | -0.003223 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005088 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003663 | | 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004902 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003664 | | 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.004380 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.003295 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.004485 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.004381 | | 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | -0.006111 | | 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | -0.003850 | | 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.003882 | | 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004901 | | 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | 0.006323 | | 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | -0.006110 | | 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | 0.003223 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004849 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | 0.003849 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.003980 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005087 | | 1 1 3 2 | 25 35 1 2 | 162 193 | (+) 42978 | 0.003265 | | 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.003882 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.004547 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.005530 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.003186 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.005255 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.004309 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003383 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (+) 74165 | -0.003094 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.004054 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.003528 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004272 | | 4 1 1 1 | 8 40 4 4 | 41 169 | (+) 74466 | -0.003223 | | 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | 0.004961 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006537 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005537 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004345 | | 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | 0.003398 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004554 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.010875 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004054 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005142 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.004382 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003359 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.003912 | | 3 1 2 1 | 15 1 1 5 | 70 173 | (+) 75083 | 0.003108 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | -0.003170 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004049 | | 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.003684 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005698 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003547 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005473 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.006125 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.005751 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.003519 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003646 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.006296 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004159 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.003814 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004487 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.006390 | | 2 1 3 1 | 18 38 2 4 | 142 167 | (+) 74273 | 0.003287 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005056 | | 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | 0.003941 | | 2 1 3 1 | 8 1 2 5 | 132 173 | (-) 75145 | -0.003141 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.004545 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.005527 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.003185 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.005254 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.004308 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003383 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (+) 88287 | 0.003093 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.004054 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004053 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005142 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.004382 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.003527 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004271 | | 4 3 1 3 | 7 4 5 1 | 51 265 | (+) 88588 | -0.003223 | | 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | 0.004961 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005055 | | 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | 0.003941 | | 4 3 1 3 | 8 9 4 1 | 41 270 | (-) 89313 | -0.003140 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (+) 89879 | -0.003286 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004554 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005697 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.006294 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003359 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.003912 | | 3 3 2 3 | 2 8 2 1 | 80 269 | (+) 89205 | 0.003108 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | -0.003170 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004049 | | 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | 0.003398 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005473 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.006124 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.005751 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.003518 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003645 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004487 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.006389 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.010872 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004158 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006536 | | 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.003814 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003546 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005536 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004344 | | 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.003683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.002964 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -460.0795766112281626 Iter. 1: Coupled cluster CCSD energy : -460.0889645572797804 Iter. 2: Coupled cluster CCSD energy : -460.0931277235010839 Iter. 3: Coupled cluster CCSD energy : -460.0930522998891092 Iter. 4: Coupled cluster CCSD energy : -460.0930267621596954 Iter. 5: Coupled cluster CCSD energy : -460.0930332421131652 Iter. 6: Coupled cluster CCSD energy : -460.0930327231823185 Iter. 7: Coupled cluster CCSD energy : -460.0930327079012159 Iter. 8: Coupled cluster CCSD energy : -460.0930327577208345 Iter. 9: Coupled cluster CCSD energy : -460.0930327502978798 CCSD energy converged to within 0.10D-07 is -460.093032750298 Final 2-norm of the CC vector function: 4.01153262D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.7177880075 Total RSTAR energy: -460.0795766112 Total CCSD energy: -460.0930327503 +--------------------------------------------+ ! 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: 108415 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 0.5213878037 14.1876838476 2 0.5620792545 15.2949545507 3 0.5681404680 15.4598885607 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.571644946645847 @@ 1 2 -459.530953495795814 @@ 1 3 -459.524892282270685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8499 % Double Excitation Contribution : 3.1501 % ||T1||/||T2|| : 5.5449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.691281 | | 3 3 | 1 2 | 285 | | 0.691281 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.053459 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.053459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196825 Printed all double excitations greater than 0.035497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9557 % Double Excitation Contribution : 5.0443 % ||T1||/||T2|| : 4.3387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.886667 | | 2 2 | 1 2 | 239 | | 0.246252 | | 3 3 | 1 2 | 285 | | 0.246252 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.051348 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.056609 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.048026 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.056609 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.048026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.194890 Printed all double excitations greater than 0.044919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4116 % Double Excitation Contribution : 4.5884 % ||T1||/||T2|| : 4.5600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.358344 | | 1 1 | 2 5 | 174 | | -0.280990 | | 2 2 | 1 2 | 239 | | -0.601523 | | 3 3 | 1 2 | 285 | | -0.601523 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.046716 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.067471 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.046716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.195358 Printed all double excitations greater than 0.042841 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 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 0.4899391488 13.3319224172 2 0.5103604348 13.8876138774 3 0.5153273354 14.0227701161 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.603093601507055 @@ 1 2 -459.582672315478874 @@ 1 3 -459.577705414946365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2917 % Double Excitation Contribution (+/-): 0.2687 % / 0.4397 % ||T1||/||T2|| : 11.8395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.665802 | | 3 3 | 1 2 | 285 | | 0.665802 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.031716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.199290 Printed all double excitations greater than 0.016833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0689 % Double Excitation Contribution (+/-): 0.1707 % / 0.7604 % ||T1||/||T2|| : 10.3149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.693582 | | 3 3 | 1 2 | 285 | | -0.693582 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.039827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2889 % Double Excitation Contribution (+/-): 0.1725 % / 0.5386 % ||T1||/||T2|| : 11.8163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | 0.663837 | | 3 3 | 2 2 | 286 | | 0.663837 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.004055 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.003965 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.004881 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.003937 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004439 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.008187 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | -0.004350 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.006348 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.004524 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.004044 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004333 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005188 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003650 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005358 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.003976 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.005714 | | 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | 0.004359 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.004223 | | 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003579 | | 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.003486 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.004055 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.003965 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.004881 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.003937 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004439 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.008187 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | -0.004350 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.006348 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.004524 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.004044 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004333 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005188 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003650 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005358 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.003976 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.005714 | | 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | 0.004359 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.004223 | | 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003579 | | 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.003486 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.012810 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.005898 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.008335 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.005932 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.008150 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004559 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.005932 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.008150 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.007549 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004177 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.005004 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.007549 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004177 | | 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003695 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004559 | | 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003695 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.005004 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.012810 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.005898 | | 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003863 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.004200 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.005050 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.004361 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005380 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.013313 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.004028 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.006848 | | 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.009931 | | 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.003763 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.005210 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.008635 | | 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.004343 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004439 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.013313 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.006848 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.009931 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.005210 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.008635 | | 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | 0.003851 | | 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.010774 | | 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003648 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | 0.010774 | | 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | -0.003648 | | 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003851 | | 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003863 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.004200 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.005050 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004439 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.013313 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.006848 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.009931 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.005210 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.008635 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.004361 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005380 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.013313 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.004028 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.006848 | | 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.009931 | | 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.003763 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.005210 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.008635 | | 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.004343 | | 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003851 | | 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | 0.003851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.199288 Printed all double excitations greater than 0.003373 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 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 0.3779061604 10.2833497256 2 0.4489047829 12.2153205207 3 0.5009316049 13.6310423645 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.715126589909232 @@ 2 2 -459.644127967414761 @@ 2 3 -459.592101145373022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3425 % Double Excitation Contribution : 3.6575 % ||T1||/||T2|| : 5.1323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.962160 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.080568 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.057341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.196308 Printed all double excitations greater than 0.038249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4734 % Double Excitation Contribution : 3.5266 % ||T1||/||T2|| : 5.2303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.787175 | | 1 2 | 3 2 | 161 | | 0.506923 | | 1 2 | 5 2 | 163 | | 0.223500 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.037798 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.042658 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.052533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.196442 Printed all double excitations greater than 0.037559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1875 % Double Excitation Contribution : 3.8125 % ||T1||/||T2|| : 5.0229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.558155 | | 1 2 | 3 2 | 161 | | 0.769318 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.039275 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.058969 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.049422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.196150 Printed all double excitations greater than 0.039051 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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 0.3682184747 10.0197343887 2 0.4138769998 11.2621660584 3 0.4895237187 13.3206179894 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.724814275582332 @@ 2 2 -459.679155750453333 @@ 2 3 -459.603509031597412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9617 % Double Excitation Contribution (+/-): 0.2290 % / 0.8093 % ||T1||/||T2|| : 9.7627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.960644 | | 1 2 | 3 2 | 161 | | 0.202588 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.032625 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.020985 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.029050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1936 % Double Excitation Contribution (+/-): 0.1486 % / 0.6578 % ||T1||/||T2|| : 11.0912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.662317 | | 1 2 | 3 2 | 161 | | 0.634638 | | 1 2 | 5 2 | 163 | | 0.312789 | +-----------------------------------------------------------------------------+ | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.019695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.199192 Printed all double excitations greater than 0.017959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9498 % Double Excitation Contribution (+/-): 0.2140 % / 0.8362 % ||T1||/||T2|| : 9.7067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.711227 | | 1 2 | 3 2 | 161 | | -0.652769 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.023560 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.028087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.198947 Printed all double excitations greater than 0.020496 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 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 0.3779061604 10.2833497257 2 0.4489047829 12.2153205207 3 0.5009316049 13.6310423645 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.715126589908721 @@ 3 2 -459.644127967414363 @@ 3 3 -459.592101145372681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3425 % Double Excitation Contribution : 3.6575 % ||T1||/||T2|| : 5.1323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.962160 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.080568 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.057341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.196308 Printed all double excitations greater than 0.038249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4734 % Double Excitation Contribution : 3.5266 % ||T1||/||T2|| : 5.2303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.787175 | | 1 3 | 3 2 | 183 | | 0.506923 | | 1 3 | 5 2 | 185 | | 0.223500 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.037798 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.052533 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.042658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.196442 Printed all double excitations greater than 0.037559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1875 % Double Excitation Contribution : 3.8125 % ||T1||/||T2|| : 5.0229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.558155 | | 1 3 | 3 2 | 183 | | 0.769318 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.039275 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.049422 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.058969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.196150 Printed all double excitations greater than 0.039051 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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 0.3682184747 10.0197343887 2 0.4138769998 11.2621660585 3 0.4895237187 13.3206179895 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.724814275581878 @@ 3 2 -459.679155750452708 @@ 3 3 -459.603509031597014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9617 % Double Excitation Contribution (+/-): 0.2290 % / 0.8093 % ||T1||/||T2|| : 9.7627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.960644 | | 1 3 | 3 2 | 183 | | 0.202588 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.032625 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.029050 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.020985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1936 % Double Excitation Contribution (+/-): 0.1486 % / 0.6578 % ||T1||/||T2|| : 11.0912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.662317 | | 1 3 | 3 2 | 183 | | 0.634638 | | 1 3 | 5 2 | 185 | | 0.312789 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.019695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.199192 Printed all double excitations greater than 0.017959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9498 % Double Excitation Contribution (+/-): 0.2140 % / 0.8362 % ||T1||/||T2|| : 9.7067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.711227 | | 1 3 | 3 2 | 183 | | -0.652769 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.023560 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.028087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.198947 Printed all double excitations greater than 0.020496 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 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 0.5213879240 14.1876871230 2 0.5250557293 14.2874931807 3 0.5723262282 15.5737888877 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.571644826276952 @@ 4 2 -459.567977021032732 @@ 4 3 -459.520706522145360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2207 % Double Excitation Contribution : 3.7793 % ||T1||/||T2|| : 5.0458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.689031 | | 3 2 | 1 2 | 79 | | 0.689031 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.057795 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.048775 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.048775 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.057795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196184 Printed all double excitations greater than 0.038881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4181 % Double Excitation Contribution : 3.5819 % ||T1||/||T2|| : 5.1883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.688079 | | 3 2 | 1 2 | 79 | | 0.688079 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.045875 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.045875 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.045875 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.045875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196385 Printed all double excitations greater than 0.037852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4589 % Double Excitation Contribution : 3.5411 % ||T1||/||T2|| : 5.2192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.687435 | | 3 2 | 2 2 | 80 | | 0.687431 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.008686 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010173 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.008686 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010173 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010276 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.028508 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.015643 | | 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | 0.008013 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.014791 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.028509 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.014791 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.011381 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.013417 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | -0.023613 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.010358 | | 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.007960 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.010687 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.017833 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.023613 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.010687 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.017833 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.028509 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.023613 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.014791 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.010687 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.017833 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.011381 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010276 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.013417 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.028509 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | -0.023613 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.015643 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.010358 | | 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.007960 | | 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | -0.008013 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.014791 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.010687 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.017833 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.012004 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.014479 | | 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.009074 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007807 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007807 | | 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.012004 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.012004 | | 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.012004 | | 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | -0.014479 | | 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.007807 | | 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.009074 | | 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | -0.014479 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.014479 | | 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.007807 | | 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.009074 | | 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.009074 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.010690 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.012304 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.017673 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.011288 | | 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | 0.008045 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.010690 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.009310 | | 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | -0.011558 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.018624 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011360 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009132 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018209 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013311 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.018008 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.011040 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.017673 | | 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | 0.008045 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | 0.009769 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.029434 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.015525 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.013415 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018209 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011742 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.007646 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008862 | | 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | -0.008295 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.018008 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.011040 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.017673 | | 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | -0.008045 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.010690 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.018008 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.015547 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.009108 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.011040 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.014002 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.009243 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018209 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010214 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008209 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.007967 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018209 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | -0.009769 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.012304 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.017673 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.011288 | | 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | 0.008045 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.010690 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.015525 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.013415 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018209 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011742 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.009310 | | 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | 0.011558 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010215 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008209 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.007967 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018209 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018209 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013311 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.014003 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.007646 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008863 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.018008 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.015547 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.009108 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.011040 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.009243 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018209 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.029434 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.018624 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011360 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009132 | | 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | 0.008295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196427 Printed all double excitations greater than 0.007527 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 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 0.5103605204 13.8876162053 2 0.5256963436 14.3049251830 3 0.5468269380 14.8799179050 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.582672229929642 @@ 4 2 -459.567336406715356 @@ 4 3 -459.546205812343430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0689 % Double Excitation Contribution (+/-): 0.1707 % / 0.7604 % ||T1||/||T2|| : 10.3151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.693581 | | 3 2 | 1 2 | 79 | | 0.693581 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.021726 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.021726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8926 % Double Excitation Contribution (+/-): 0.1838 % / 0.9237 % ||T1||/||T2|| : 9.4499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.698046 | | 3 2 | 1 2 | 79 | | 0.698046 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.027757 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.027757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198889 Printed all double excitations greater than 0.021047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2341 % Double Excitation Contribution (+/-): 0.1260 % / 0.6399 % ||T1||/||T2|| : 11.3828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.690743 | | 3 2 | 2 2 | 80 | | 0.690788 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003786 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003786 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004776 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005217 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004775 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005217 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004036 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.004809 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.006944 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.003959 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004905 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004068 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.014282 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007450 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005412 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.003792 | | 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.004166 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004346 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.011052 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.005327 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008468 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004068 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.014281 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004346 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.011051 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007449 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.005326 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008468 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004036 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.004808 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.006943 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.005412 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.003959 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.003791 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004904 | | 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.004166 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005521 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003708 | | 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.005078 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003709 | | 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.006508 | | 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | -0.004085 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.004876 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.006508 | | 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | -0.007357 | | 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | -0.004152 | | 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004703 | | 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.005077 | | 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | 0.006147 | | 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | -0.007357 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005178 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | 0.004151 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004142 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005521 | | 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004703 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.005974 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.005752 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.003600 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.009083 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005642 | | 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.004067 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.005512 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004713 | | 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | 0.005869 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006950 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005796 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004706 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004824 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.014642 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005325 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006334 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.005908 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.003881 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003566 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.003959 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004678 | | 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.004304 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.004758 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003587 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.003619 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005508 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009289 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007867 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004596 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005567 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.007232 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004439 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | 0.003626 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004702 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.009248 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005071 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | 0.003726 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.005974 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.005751 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.003600 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.009082 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005641 | | 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.004066 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.005512 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005325 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006333 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.005908 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.003881 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004712 | | 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | 0.005869 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005071 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | 0.003727 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004824 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.004757 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.007231 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003566 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.003958 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004678 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.003619 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005507 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.009288 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007866 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004596 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005567 | | 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | 0.003626 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004701 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.009247 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.014641 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004439 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006949 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003587 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005795 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004706 | | 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.004304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199233 Printed all double excitations greater than 0.003501 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -460.0930327502978798 Iter. 1: Coupled cluster CC3 energy : -460.1030391902431234 Iter. 2: Coupled cluster CC3 energy : -460.1034077598908993 Iter. 3: Coupled cluster CC3 energy : -460.1035506000636701 Iter. 4: Coupled cluster CC3 energy : -460.1035522874643675 Iter. 5: Coupled cluster CC3 energy : -460.1035485271750645 Iter. 6: Coupled cluster CC3 energy : -460.1035490983836098 Iter. 7: Coupled cluster CC3 energy : -460.1035491567193958 Iter. 8: Coupled cluster CC3 energy : -460.1035491537415965 CC3 energy converged to within 0.10D-07 is -460.103549153742 Final 2-norm of the CC vector function: 6.36667961D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.7177880075 Total RSTAR energy: -460.0930327503 Total CC3 energy: -460.1035491537 +--------------------------------------------+ ! 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: 108415 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= 0.568140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5191080683 14.1256490923 2 0.5585046389 15.1976843117 3 0.5641093389 15.3501959566 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.584441085466267 @@ 1 2 -459.545044514858546 @@ 1 3 -459.539439814864522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2581 % Double Excitation Contribution : 3.7419 % ||T1||/||T2|| : 5.0719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.689243 | | 3 3 | 1 2 | 285 | | 0.689243 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060101 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196222 Printed all double excitations greater than 0.038688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4404 % Double Excitation Contribution : 6.5596 % ||T1||/||T2|| : 3.7742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.892156 | | 2 2 | 1 2 | 239 | | 0.221906 | | 3 3 | 1 2 | 285 | | 0.221906 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060468 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.069632 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.057143 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.069632 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.057143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.193329 Printed all double excitations greater than 0.051223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3168 % Double Excitation Contribution : 5.6832 % ||T1||/||T2|| : 4.0738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.294875 | | 1 1 | 2 5 | 174 | | -0.273912 | | 2 2 | 1 2 | 239 | | -0.616419 | | 3 3 | 1 2 | 285 | | -0.616419 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.054896 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.084133 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.054896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.194234 Printed all double excitations greater than 0.047679 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= 0.564109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519110 14.125702 2 0.558506 15.197719 3 0.564110 15.350215 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.539439130935307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2581 % Double Excitation Contribution : 3.7419 % ||T1||/||T2|| : 5.0719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.689243 | | 3 3 | 1 2 | 285 | | 0.689243 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060101 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196222 Printed all double excitations greater than 0.038688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4406 % Double Excitation Contribution : 6.5594 % ||T1||/||T2|| : 3.7743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.892136 | | 2 2 | 1 2 | 239 | | 0.221947 | | 3 3 | 1 2 | 285 | | 0.221947 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060467 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.069631 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.057142 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.069631 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.057142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.193329 Printed all double excitations greater than 0.051223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3164 % Double Excitation Contribution : 5.6836 % ||T1||/||T2|| : 4.0736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.295021 | | 1 1 | 2 5 | 174 | | -0.273904 | | 2 2 | 1 2 | 239 | | -0.616384 | | 3 3 | 1 2 | 285 | | -0.616384 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.054892 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.084128 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.054892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.194233 Printed all double excitations greater than 0.047681 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= 0.558506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519113 14.125775 2 0.558517 15.198033 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.545031717342795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2581 % Double Excitation Contribution : 3.7419 % ||T1||/||T2|| : 5.0719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.689243 | | 3 3 | 1 2 | 285 | | 0.689243 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060101 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196222 Printed all double excitations greater than 0.038688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4458 % Double Excitation Contribution : 6.5542 % ||T1||/||T2|| : 3.7759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.892168 | | 2 2 | 1 2 | 239 | | 0.221943 | | 3 3 | 1 2 | 285 | | 0.221943 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060437 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.069579 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.057114 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.069579 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.057114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.193335 Printed all double excitations greater than 0.051202 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.519113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519167 14.127252 Converged root to diff. -0.000054 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.584382162831957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2688 % Double Excitation Contribution : 3.7312 % ||T1||/||T2|| : 5.0795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.689283 | | 3 3 | 1 2 | 285 | | 0.689283 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059963 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196233 Printed all double excitations greater than 0.038632 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 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= 0.515327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4891272685 13.3098300305 2 0.5086576240 13.8412780393 3 0.5150604048 14.0155065652 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.614421885251090 @@ 1 2 -459.594891529694451 @@ 1 3 -459.588488748983082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1574 % Double Excitation Contribution (+/-): 0.3404 % / 0.5021 % ||T1||/||T2|| : 10.8484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.666845 | | 3 3 | 1 2 | 285 | | 0.666845 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8703 % Double Excitation Contribution (+/-): 0.2064 % / 0.9233 % ||T1||/||T2|| : 9.3553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.693354 | | 3 3 | 1 2 | 285 | | -0.693354 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.021257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1863 % Double Excitation Contribution (+/-): 0.1988 % / 0.6149 % ||T1||/||T2|| : 11.0404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | 0.664657 | | 3 3 | 2 2 | 286 | | 0.664657 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.004526 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004388 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005482 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004161 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004772 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.008920 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | -0.004612 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003775 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.007301 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.005194 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.004545 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004799 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005621 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003858 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005552 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.004318 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.006168 | | 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | 0.004540 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.004567 | | 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003775 | | 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.003689 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.004526 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004388 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005482 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004161 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004772 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.008920 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | -0.004612 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003775 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.007301 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.005194 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.004545 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004799 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005621 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003858 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005552 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.004318 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.006168 | | 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | 0.004540 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.004567 | | 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003775 | | 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.003689 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.014376 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.006266 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.009422 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.007118 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.009511 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004804 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.007118 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.009511 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.008312 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003646 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004543 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.005261 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.008312 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003646 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004543 | | 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003882 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004804 | | 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003882 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.005261 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.014376 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.006266 | | 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003938 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.004428 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.005206 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.004686 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005909 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.014351 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.004287 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.007160 | | 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.003702 | | 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.010944 | | 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.004035 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.005457 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.009000 | | 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.004507 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004772 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.014351 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.007160 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.010944 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.005457 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.009000 | | 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | 0.003975 | | 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.011398 | | 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003763 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | 0.011398 | | 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | -0.003763 | | 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003975 | | 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003938 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.004428 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.005206 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004772 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.014351 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.007160 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.010944 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.005457 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.009000 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.004686 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005909 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.014351 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.004287 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.007160 | | 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.003702 | | 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.010944 | | 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.004035 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.005457 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.009000 | | 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.004507 | | 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003975 | | 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | 0.003975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.199185 Printed all double excitations greater than 0.003608 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= 0.515060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489127 13.309829 2 0.508658 13.841276 3 0.515060 14.015508 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 -459.588488698705930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1574 % Double Excitation Contribution (+/-): 0.3404 % / 0.5021 % ||T1||/||T2|| : 10.8484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.666845 | | 3 3 | 1 2 | 285 | | 0.666845 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8703 % Double Excitation Contribution (+/-): 0.2064 % / 0.9233 % ||T1||/||T2|| : 9.3553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.693354 | | 3 3 | 1 2 | 285 | | -0.693354 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.021257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1863 % Double Excitation Contribution (+/-): 0.1988 % / 0.6149 % ||T1||/||T2|| : 11.0404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | 0.664657 | | 3 3 | 2 2 | 286 | | 0.664657 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.004526 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004388 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005482 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004161 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004772 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.008920 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | -0.004612 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003774 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.007301 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.005194 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.004545 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004799 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005621 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003858 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005552 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.004318 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.006168 | | 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | 0.004540 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.004567 | | 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003775 | | 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.003689 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.004526 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004388 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005482 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004161 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004772 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.008920 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | -0.004612 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003774 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.007301 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.005194 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.004545 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004799 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005621 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003858 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005552 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.004318 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.006168 | | 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | 0.004540 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.004567 | | 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003775 | | 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.003689 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.014376 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.006266 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.009422 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.007118 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.009511 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004804 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.007118 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.009511 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.008312 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003646 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004543 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.005261 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.008312 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003646 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004543 | | 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003882 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004804 | | 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003882 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.005261 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.014376 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.006266 | | 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003938 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.004428 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.005206 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.004686 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005909 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.014351 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.004287 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.007160 | | 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.003702 | | 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.010944 | | 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.004035 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.005457 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.009000 | | 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.004507 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004772 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.014351 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.007160 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.010944 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.005457 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.009000 | | 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | 0.003975 | | 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.011398 | | 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003763 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | 0.011398 | | 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | -0.003763 | | 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003975 | | 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003938 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.004428 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.005206 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004772 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.014351 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.007160 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.010944 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.005457 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.009000 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.004686 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005909 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.014351 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.004287 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.007160 | | 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.003702 | | 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.010944 | | 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.004035 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.005457 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.009000 | | 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.004507 | | 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003975 | | 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | 0.003975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.199185 Printed all double excitations greater than 0.003608 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= 0.508658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489126 13.309796 2 0.508656 13.841233 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 -459.594893181591942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1574 % Double Excitation Contribution (+/-): 0.3404 % / 0.5021 % ||T1||/||T2|| : 10.8484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.666845 | | 3 3 | 1 2 | 285 | | 0.666845 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8703 % Double Excitation Contribution (+/-): 0.2064 % / 0.9233 % ||T1||/||T2|| : 9.3553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.693354 | | 3 3 | 1 2 | 285 | | -0.693354 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.021257 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.489126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489144 13.310275 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.614405544691465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1586 % Double Excitation Contribution (+/-): 0.3397 % / 0.5016 % ||T1||/||T2|| : 10.8560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.666852 | | 3 3 | 1 2 | 285 | | 0.666852 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018345 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 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= 0.500932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3752782414 10.2118404127 2 0.4470926538 12.1660099803 3 0.4985364366 13.5658665201 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.728270912330231 @@ 2 2 -459.656456499931721 @@ 2 3 -459.605012717100635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4984 % Double Excitation Contribution : 4.5016 % ||T1||/||T2|| : 4.6059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.957923 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.092848 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.069525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195447 Printed all double excitations greater than 0.042434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8840 % Double Excitation Contribution : 4.1160 % ||T1||/||T2|| : 4.8266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.790507 | | 1 2 | 3 2 | 161 | | 0.498878 | | 1 2 | 5 2 | 163 | | 0.219874 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.045759 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.049234 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.060212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195841 Printed all double excitations greater than 0.040576 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4283 % Double Excitation Contribution : 4.5717 % ||T1||/||T2|| : 4.5688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.547874 | | 1 2 | 3 2 | 161 | | 0.771364 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.046517 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.067045 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.055379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.195375 Printed all double excitations greater than 0.042763 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= 0.498536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375279 10.211866 2 0.447095 12.166063 3 0.498538 13.565907 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.605011216994967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4984 % Double Excitation Contribution : 4.5016 % ||T1||/||T2|| : 4.6059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.957923 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.092848 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.069525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195447 Printed all double excitations greater than 0.042434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8840 % Double Excitation Contribution : 4.1160 % ||T1||/||T2|| : 4.8266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.790511 | | 1 2 | 3 2 | 161 | | 0.498874 | | 1 2 | 5 2 | 163 | | 0.219873 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.045759 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.049234 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.060213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195841 Printed all double excitations greater than 0.040576 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4283 % Double Excitation Contribution : 4.5717 % ||T1||/||T2|| : 4.5688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.547866 | | 1 2 | 3 2 | 161 | | 0.771370 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.046517 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.067045 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.055379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.195375 Printed all double excitations greater than 0.042763 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= 0.447095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375336 10.213410 2 0.447156 12.167723 Converged root to diff. -0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.656393557830938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5175 % Double Excitation Contribution : 4.4825 % ||T1||/||T2|| : 4.6162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.958024 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.092538 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.069210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.195466 Printed all double excitations greater than 0.042344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8949 % Double Excitation Contribution : 4.1051 % ||T1||/||T2|| : 4.8332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.790585 | | 1 2 | 3 2 | 161 | | 0.498881 | | 1 2 | 5 2 | 163 | | 0.219835 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.045583 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.049101 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.060053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195852 Printed all double excitations greater than 0.040522 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.375336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375412 10.215472 Converged root to diff. -0.000076 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.728137464701092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5414 % Double Excitation Contribution : 4.4586 % ||T1||/||T2|| : 4.6291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.958147 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.092151 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.068813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.195491 Printed all double excitations greater than 0.042231 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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= 0.489524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3661906840 9.9645553953 2 0.4131753589 11.2430734382 3 0.4875619229 13.2672348113 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.737358469783430 @@ 2 2 -459.690373794802099 @@ 2 3 -459.615987230799306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7065 % Double Excitation Contribution (+/-): 0.2962 % / 0.9973 % ||T1||/||T2|| : 8.7356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.960072 | | 1 2 | 3 2 | 161 | | 0.198791 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.037857 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.026036 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.035160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0583 % Double Excitation Contribution (+/-): 0.1773 % / 0.7644 % ||T1||/||T2|| : 10.2561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.667944 | | 1 2 | 3 2 | 161 | | 0.630957 | | 1 2 | 5 2 | 163 | | 0.309437 | +-----------------------------------------------------------------------------+ | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.022771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7079 % Double Excitation Contribution (+/-): 0.2732 % / 1.0188 % ||T1||/||T2|| : 8.7405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.706204 | | 1 2 | 3 2 | 161 | | -0.656437 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.024208 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.027987 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.032270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022734 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= 0.487562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366189 9.964513 2 0.413176 11.243077 3 0.487561 13.267206 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 -459.615988301156165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7065 % Double Excitation Contribution (+/-): 0.2962 % / 0.9973 % ||T1||/||T2|| : 8.7356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.960073 | | 1 2 | 3 2 | 161 | | 0.198787 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.037858 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.026036 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.035160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0583 % Double Excitation Contribution (+/-): 0.1773 % / 0.7644 % ||T1||/||T2|| : 10.2561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.667947 | | 1 2 | 3 2 | 161 | | 0.630956 | | 1 2 | 5 2 | 163 | | 0.309436 | +-----------------------------------------------------------------------------+ | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.022771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7079 % Double Excitation Contribution (+/-): 0.2732 % / 1.0188 % ||T1||/||T2|| : 8.7405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.706199 | | 1 2 | 3 2 | 161 | | -0.656442 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.024208 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.027987 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.032270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022734 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= 0.413176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366257 9.966348 2 0.413243 11.244921 Converged root to diff. -0.000068 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.690305895766130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7145 % Double Excitation Contribution (+/-): 0.2940 % / 0.9914 % ||T1||/||T2|| : 8.7632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.960116 | | 1 2 | 3 2 | 161 | | 0.198781 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.037672 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.025844 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.034941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198710 Printed all double excitations greater than 0.022676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0613 % Double Excitation Contribution (+/-): 0.1766 % / 0.7621 % ||T1||/||T2|| : 10.2730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.667992 | | 1 2 | 3 2 | 161 | | 0.630952 | | 1 2 | 5 2 | 163 | | 0.309406 | +-----------------------------------------------------------------------------+ | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.022696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019377 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366299 9.967499 Converged root to diff. -0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.737250299916980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7190 % Double Excitation Contribution (+/-): 0.2928 % / 0.9882 % ||T1||/||T2|| : 8.7786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.960142 | | 1 2 | 3 2 | 161 | | 0.198771 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.037575 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.025749 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.034830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198715 Printed all double excitations greater than 0.022636 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 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= 0.500932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3752782414 10.2118404127 2 0.4470926538 12.1660099803 3 0.4985364366 13.5658665201 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.728270912330572 @@ 3 2 -459.656456499932176 @@ 3 3 -459.605012717101772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4984 % Double Excitation Contribution : 4.5016 % ||T1||/||T2|| : 4.6059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.957923 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.092848 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.069525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195447 Printed all double excitations greater than 0.042434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8840 % Double Excitation Contribution : 4.1160 % ||T1||/||T2|| : 4.8266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.790507 | | 1 3 | 3 2 | 183 | | 0.498878 | | 1 3 | 5 2 | 185 | | 0.219874 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.045759 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.060212 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.049234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195841 Printed all double excitations greater than 0.040576 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4283 % Double Excitation Contribution : 4.5717 % ||T1||/||T2|| : 4.5688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.547874 | | 1 3 | 3 2 | 183 | | 0.771364 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.046517 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.055379 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.067045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.195375 Printed all double excitations greater than 0.042763 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= 0.498536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375279 10.211866 2 0.447095 12.166063 3 0.498538 13.565907 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.605011216994455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4984 % Double Excitation Contribution : 4.5016 % ||T1||/||T2|| : 4.6059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.957923 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.092848 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.069525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195447 Printed all double excitations greater than 0.042434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8840 % Double Excitation Contribution : 4.1160 % ||T1||/||T2|| : 4.8266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.790511 | | 1 3 | 3 2 | 183 | | 0.498874 | | 1 3 | 5 2 | 185 | | 0.219873 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.045759 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.060213 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.049234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195841 Printed all double excitations greater than 0.040576 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4283 % Double Excitation Contribution : 4.5717 % ||T1||/||T2|| : 4.5688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.547866 | | 1 3 | 3 2 | 183 | | 0.771370 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.046517 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.055379 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.067045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.195375 Printed all double excitations greater than 0.042763 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= 0.447095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375336 10.213410 2 0.447156 12.167723 Converged root to diff. -0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.656393557830881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5175 % Double Excitation Contribution : 4.4825 % ||T1||/||T2|| : 4.6162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.958024 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.092538 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.069210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.195466 Printed all double excitations greater than 0.042344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8949 % Double Excitation Contribution : 4.1051 % ||T1||/||T2|| : 4.8332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.790585 | | 1 3 | 3 2 | 183 | | 0.498881 | | 1 3 | 5 2 | 185 | | 0.219835 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.045583 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.060053 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.049101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195852 Printed all double excitations greater than 0.040522 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.375336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375412 10.215472 Converged root to diff. -0.000076 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.728137464701092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5414 % Double Excitation Contribution : 4.4586 % ||T1||/||T2|| : 4.6291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.958147 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.092151 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.068813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.195491 Printed all double excitations greater than 0.042231 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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= 0.489524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3661906840 9.9645553953 2 0.4131753589 11.2430734382 3 0.4875619229 13.2672348114 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.737358469783715 @@ 3 2 -459.690373794802440 @@ 3 3 -459.615987230797941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7065 % Double Excitation Contribution (+/-): 0.2962 % / 0.9973 % ||T1||/||T2|| : 8.7356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.960072 | | 1 3 | 3 2 | 183 | | 0.198791 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.037857 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.035160 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.026036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0583 % Double Excitation Contribution (+/-): 0.1773 % / 0.7644 % ||T1||/||T2|| : 10.2561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.667944 | | 1 3 | 3 2 | 183 | | 0.630957 | | 1 3 | 5 2 | 185 | | 0.309437 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.022771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7079 % Double Excitation Contribution (+/-): 0.2732 % / 1.0188 % ||T1||/||T2|| : 8.7405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.706204 | | 1 3 | 3 2 | 183 | | -0.656437 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.027987 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.032270 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.024208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022734 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= 0.487562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366189 9.964513 2 0.413176 11.243077 3 0.487561 13.267206 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 -459.615988301155767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7065 % Double Excitation Contribution (+/-): 0.2962 % / 0.9973 % ||T1||/||T2|| : 8.7356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.960073 | | 1 3 | 3 2 | 183 | | 0.198787 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.037858 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.035160 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.026036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0583 % Double Excitation Contribution (+/-): 0.1773 % / 0.7644 % ||T1||/||T2|| : 10.2561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.667947 | | 1 3 | 3 2 | 183 | | 0.630956 | | 1 3 | 5 2 | 185 | | 0.309436 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.022771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7079 % Double Excitation Contribution (+/-): 0.2732 % / 1.0188 % ||T1||/||T2|| : 8.7405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.706199 | | 1 3 | 3 2 | 183 | | -0.656442 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.027987 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.032270 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.024208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022734 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= 0.413176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366257 9.966348 2 0.413243 11.244921 Converged root to diff. -0.000068 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.690305895766471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7145 % Double Excitation Contribution (+/-): 0.2940 % / 0.9914 % ||T1||/||T2|| : 8.7632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.960116 | | 1 3 | 3 2 | 183 | | 0.198781 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.037672 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.034941 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.025844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198710 Printed all double excitations greater than 0.022676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0613 % Double Excitation Contribution (+/-): 0.1766 % / 0.7621 % ||T1||/||T2|| : 10.2730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.667992 | | 1 3 | 3 2 | 183 | | 0.630952 | | 1 3 | 5 2 | 185 | | 0.309406 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.022696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019377 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366299 9.967499 Converged root to diff. -0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.737250299917207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7190 % Double Excitation Contribution (+/-): 0.2928 % / 0.9882 % ||T1||/||T2|| : 8.7786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.960142 | | 1 3 | 3 2 | 183 | | 0.198771 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.037575 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.034830 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.025749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198715 Printed all double excitations greater than 0.022636 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 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= 0.572326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5191031855 14.1255162262 2 0.5228189379 14.2266269906 3 0.5713544033 15.5473441891 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.584445968205728 @@ 4 2 -459.580730215874212 @@ 4 3 -459.532194750411122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4705 % Double Excitation Contribution : 4.5295 % ||T1||/||T2|| : 4.5910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.686418 | | 3 2 | 1 2 | 79 | | 0.686418 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063464 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056269 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056269 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195418 Printed all double excitations greater than 0.042565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6474 % Double Excitation Contribution : 4.3526 % ||T1||/||T2|| : 4.6877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.685543 | | 3 2 | 1 2 | 79 | | 0.685543 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.053518 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.053518 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053518 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.053518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195599 Printed all double excitations greater than 0.041726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9819 % Double Excitation Contribution : 4.0181 % ||T1||/||T2|| : 4.8875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.686042 | | 3 2 | 2 2 | 80 | | 0.686042 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009048 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010419 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009048 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010419 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.008044 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.011202 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.030408 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.016567 | | 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | 0.008303 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.015320 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.030408 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.015320 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.012817 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.015085 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | -0.025776 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.011114 | | 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.008511 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.011166 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.018586 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.025776 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.011166 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.018586 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.030408 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.025776 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.015320 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.011166 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.018586 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.008044 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.012817 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.011202 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.015085 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.030408 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | -0.025776 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.016567 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.011115 | | 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.008511 | | 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | -0.008303 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.015320 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.011166 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.018586 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.013465 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015555 | | 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.009392 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.008355 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.008355 | | 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.013465 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.013465 | | 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.013465 | | 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | -0.015555 | | 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.008355 | | 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.009392 | | 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | -0.015555 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015555 | | 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.008355 | | 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.009392 | | 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.009392 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011093 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.014055 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.019422 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.012242 | | 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | 0.008503 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.011093 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.010211 | | 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | -0.012519 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.020356 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.012009 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009551 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018842 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013972 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.019246 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.011514 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.019422 | | 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | 0.008503 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | 0.009868 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.033111 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.016750 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.014249 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018842 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012122 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008048 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009235 | | 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | -0.008657 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.019246 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.011514 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.019422 | | 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | -0.008503 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011093 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.019246 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.016654 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.009509 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.011514 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.016764 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.010113 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018842 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.011150 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008511 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008229 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018842 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | -0.009868 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.014055 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.019422 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.012242 | | 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | 0.008503 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.011093 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.016750 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.014249 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018842 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012122 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.010211 | | 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | 0.012519 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.011150 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008511 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008229 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018842 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018842 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013972 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.016764 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008048 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009235 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.019246 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.016654 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.009509 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.011514 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.010113 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018842 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.033111 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.020356 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.012009 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009551 | | 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | 0.008657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195941 Printed all double excitations greater than 0.008018 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= 0.571354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519104 14.125537 2 0.522820 14.226644 3 0.571355 15.547366 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 -459.532193945132519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4705 % Double Excitation Contribution : 4.5295 % ||T1||/||T2|| : 4.5910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.686418 | | 3 2 | 1 2 | 79 | | 0.686418 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063464 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056269 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056269 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195418 Printed all double excitations greater than 0.042565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6474 % Double Excitation Contribution : 4.3526 % ||T1||/||T2|| : 4.6877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.685543 | | 3 2 | 1 2 | 79 | | 0.685543 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.053518 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.053518 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053518 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.053518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195599 Printed all double excitations greater than 0.041726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9819 % Double Excitation Contribution : 4.0181 % ||T1||/||T2|| : 4.8875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.686042 | | 3 2 | 2 2 | 80 | | 0.686042 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009048 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010419 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009048 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010419 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.008044 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.011202 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.030408 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.016567 | | 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | 0.008303 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.015320 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.030408 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.015320 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.012817 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.015085 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | -0.025776 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.011114 | | 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.008511 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.011166 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.018586 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.025776 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.011166 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.018586 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.030408 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.025776 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.015320 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.011166 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.018586 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.008044 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.012817 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.011202 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.015085 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.030408 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | -0.025776 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.016567 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.011115 | | 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.008511 | | 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | -0.008303 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.015320 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.011166 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.018586 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.013465 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015555 | | 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.009392 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.008355 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.008355 | | 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.013465 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.013465 | | 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.013465 | | 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | -0.015555 | | 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.008355 | | 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.009392 | | 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | -0.015555 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015555 | | 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.008355 | | 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.009392 | | 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.009392 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011093 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.014055 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.019422 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.012242 | | 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | 0.008503 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.011093 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.010211 | | 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | -0.012519 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.020356 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.012009 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009551 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018842 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013972 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.019246 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.011514 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.019422 | | 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | 0.008503 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | 0.009868 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.033111 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.016750 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.014249 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018842 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012122 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008048 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009235 | | 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | -0.008657 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.019246 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.011514 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.019422 | | 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | -0.008503 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011093 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.019246 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.016654 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.009509 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.011514 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.016764 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.010113 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018842 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.011150 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008511 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008229 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018842 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | -0.009868 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.014055 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.019422 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.012242 | | 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | 0.008503 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.011093 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.016750 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.014249 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018842 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012122 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.010211 | | 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | 0.012519 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.011150 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008511 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008229 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018842 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018842 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013972 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.016764 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008048 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009235 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.019246 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.016654 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.009509 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.011514 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.010113 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018842 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.033111 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.020356 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.012009 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009551 | | 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | 0.008657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195941 Printed all double excitations greater than 0.008018 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= 0.522820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519163 14.127131 2 0.522870 14.228009 Converged root to diff. -0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.580679430132761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4849 % Double Excitation Contribution : 4.5151 % ||T1||/||T2|| : 4.5987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.686470 | | 3 2 | 1 2 | 79 | | 0.686470 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063342 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056115 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056115 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195433 Printed all double excitations greater than 0.042498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6614 % Double Excitation Contribution : 4.3386 % ||T1||/||T2|| : 4.6956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.685594 | | 3 2 | 1 2 | 79 | | 0.685594 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.053368 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.053368 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053368 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.053368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195613 Printed all double excitations greater than 0.041659 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.519163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519165 14.127209 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 -459.584383773745742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4849 % Double Excitation Contribution : 4.5151 % ||T1||/||T2|| : 4.5987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.686470 | | 3 2 | 1 2 | 79 | | 0.686470 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063342 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056115 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056115 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195433 Printed all double excitations greater than 0.042498 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 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= 0.546827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5086286307 13.8404890905 2 0.5237975914 14.2532575079 3 0.5466208101 14.8743088809 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.594920523030908 @@ 4 2 -459.579751562340959 @@ 4 3 -459.556928343637026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8680 % Double Excitation Contribution (+/-): 0.2068 % / 0.9252 % ||T1||/||T2|| : 9.3455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.693344 | | 3 2 | 1 2 | 79 | | 0.693345 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025573 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.021356 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.021356 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198865 Printed all double excitations greater than 0.021279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6552 % Double Excitation Contribution (+/-): 0.2266 % / 1.1182 % ||T1||/||T2|| : 8.5650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.697353 | | 3 2 | 1 2 | 79 | | 0.697353 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030835 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1251 % Double Excitation Contribution (+/-): 0.1464 % / 0.7285 % ||T1||/||T2|| : 10.6443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.691221 | | 3 2 | 2 2 | 80 | | 0.691220 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003830 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003830 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004944 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005346 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004944 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005346 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004274 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.005214 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.007403 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.004185 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005084 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004294 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.015255 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007741 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005993 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.004103 | | 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.004344 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004689 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.012117 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.005563 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008828 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004294 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.015255 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004689 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.012117 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007741 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.005563 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008828 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004274 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.005214 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.007403 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.005993 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.004185 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.004103 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005084 | | 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.004344 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005786 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003923 | | 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.005371 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003923 | | 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.003901 | | 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.007361 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.004149 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.003901 | | 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | -0.004944 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.005654 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.007361 | | 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | -0.007977 | | 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | -0.004339 | | 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004877 | | 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.005371 | | 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | 0.006805 | | 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | -0.007977 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005548 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | 0.004339 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004404 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005786 | | 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004877 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006812 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006556 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.003974 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.010040 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.006093 | | 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.004321 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.005743 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005153 | | 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | 0.006357 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007633 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.006133 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004914 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.005090 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.016621 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005829 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006790 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.006157 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.004050 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003833 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004173 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004868 | | 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.004493 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005788 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | -0.003974 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003860 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.003949 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005893 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.010006 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.008428 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004808 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005839 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008446 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004888 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | 0.003928 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005092 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.009598 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005489 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | 0.003810 | | 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | -0.003974 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006812 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006556 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.003974 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.010040 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.006093 | | 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.004321 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.005743 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005829 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006790 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.006157 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.004050 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005153 | | 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | 0.006357 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005489 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | 0.003810 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.005090 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005788 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008446 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003833 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004173 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004868 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.003949 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005893 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.010006 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.008428 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004808 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005839 | | 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | 0.003928 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005092 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.009598 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.016621 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004888 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007633 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003860 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.006133 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004914 | | 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.004493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.003741 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= 0.546621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508629 13.840488 2 0.523798 14.253256 3 0.546621 14.874310 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 -459.556928301582559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8680 % Double Excitation Contribution (+/-): 0.2068 % / 0.9252 % ||T1||/||T2|| : 9.3455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.693345 | | 3 2 | 1 2 | 79 | | 0.693345 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025573 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.021356 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.021356 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198865 Printed all double excitations greater than 0.021279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6552 % Double Excitation Contribution (+/-): 0.2266 % / 1.1182 % ||T1||/||T2|| : 8.5650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.697353 | | 3 2 | 1 2 | 79 | | 0.697353 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030835 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1251 % Double Excitation Contribution (+/-): 0.1464 % / 0.7285 % ||T1||/||T2|| : 10.6443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.691221 | | 3 2 | 2 2 | 80 | | 0.691220 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003830 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003830 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004944 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005346 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004944 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005346 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004274 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.005214 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.007403 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.004185 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005084 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004294 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.015255 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007741 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005993 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.004103 | | 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.004344 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004689 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.012117 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.005563 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008828 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004294 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.015255 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004689 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.012117 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007741 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.005563 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008828 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004274 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.005214 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.007403 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.005993 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.004185 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.004103 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005084 | | 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.004344 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005786 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003923 | | 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.005371 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003923 | | 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.003901 | | 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.007361 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.004149 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.003901 | | 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | -0.004944 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.005654 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.007361 | | 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | -0.007977 | | 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | -0.004339 | | 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004877 | | 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.005371 | | 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | 0.006805 | | 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | -0.007977 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005548 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | 0.004339 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004404 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005786 | | 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004877 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006812 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006556 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.003974 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.010040 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.006093 | | 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.004321 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.005743 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005153 | | 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | 0.006357 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007633 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.006133 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004914 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.005090 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.016621 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005829 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006790 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.006157 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.004050 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003833 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004173 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004868 | | 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.004493 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005788 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | -0.003974 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003860 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.003949 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005893 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.010006 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.008428 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004808 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005839 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008446 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004888 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | 0.003928 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005092 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.009598 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005489 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | 0.003810 | | 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | -0.003974 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006812 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006556 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.003974 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.010040 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.006093 | | 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.004321 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.005743 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005829 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006790 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.006157 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.004050 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005153 | | 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | 0.006357 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005489 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | 0.003810 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.005090 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005788 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008446 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003833 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004173 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004868 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.003949 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005893 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.010006 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.008428 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004808 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005839 | | 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | 0.003928 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005092 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.009598 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.016621 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004888 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007633 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003860 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.006133 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004914 | | 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.004493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.003741 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= 0.523798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508650 13.841062 2 0.523822 14.253927 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.579726966549345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8696 % Double Excitation Contribution (+/-): 0.2065 % / 0.9239 % ||T1||/||T2|| : 9.3521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.693351 | | 3 2 | 1 2 | 79 | | 0.693351 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025540 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.021327 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.021327 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198866 Printed all double excitations greater than 0.021264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6572 % Double Excitation Contribution (+/-): 0.2262 % / 1.1166 % ||T1||/||T2|| : 8.5714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.697361 | | 3 2 | 1 2 | 79 | | 0.697361 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030805 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023176 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.508650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508646 13.840959 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 -459.594903266910421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8696 % Double Excitation Contribution (+/-): 0.2065 % / 0.9239 % ||T1||/||T2|| : 9.3521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.693351 | | 3 2 | 1 2 | 79 | | 0.693351 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025540 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.021327 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.021327 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198866 Printed all double excitations greater than 0.021264 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.7177880075 Total MP2 energy: -460.0784451367 Total CC2 energy: -460.0795766112 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5243010 | 14.26696 | 115070.764 | 97.66 | | ^1A1 | 2 | 0.5656873 | 15.39313 | 124154.009 | 96.70 | | ^1A1 | 3 | 0.5711473 | 15.54171 | 125352.333 | 96.05 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4912669 | 13.36805 | 107820.620 | 99.42 | | ^3A1 | 2 | 0.5123715 | 13.94234 | 112452.556 | 99.24 | | ^3A1 | 3 | 0.5186049 | 14.11196 | 113820.626 | 99.47 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3785460 | 10.30076 | 83081.239 | 96.94 | | ^1B1 | 2 | 0.4522911 | 12.30747 | 99266.411 | 97.41 | | ^1B1 | 3 | 0.5037859 | 13.70871 | 110568.218 | 97.10 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3691036 | 10.04382 | 81008.886 | 99.09 | | ^3B1 | 2 | 0.4167751 | 11.34103 | 91471.570 | 99.38 | | ^3B1 | 3 | 0.4916469 | 13.37839 | 107904.010 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3785460 | 10.30076 | 83081.239 | 96.94 | | ^1B2 | 2 | 0.4522911 | 12.30747 | 99266.411 | 97.41 | | ^1B2 | 3 | 0.5037859 | 13.70871 | 110568.218 | 97.10 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3691036 | 10.04382 | 81008.886 | 99.09 | | ^3B2 | 2 | 0.4167751 | 11.34103 | 91471.570 | 99.38 | | ^3B2 | 3 | 0.4916469 | 13.37839 | 107904.010 | 99.13 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5243010 | 14.26696 | 115070.774 | 97.16 | | ^1A2 | 2 | 0.5279430 | 14.36606 | 115870.101 | 97.30 | | ^1A2 | 3 | 0.5783956 | 15.73894 | 126943.154 | 97.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5123715 | 13.94234 | 112452.553 | 99.24 | | ^3A2 | 2 | 0.5291301 | 14.39836 | 116130.624 | 99.13 | | ^3A2 | 3 | 0.5509258 | 14.99145 | 120914.240 | 99.45 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.5552756276 2 ^1A1 -459.5138893181 3 ^1A1 -459.5084293534 1 ^3A1 -459.5883097154 2 ^3A1 -459.5672050614 3 ^3A1 -459.5609716746 1 ^1B1 -459.7010306288 2 ^1B1 -459.6272855601 3 ^1B1 -459.5757907364 1 ^3B1 -459.7104729633 2 ^3B1 -459.6628014667 3 ^3B1 -459.5879297609 1 ^1B2 -459.7010306288 2 ^1B2 -459.6272855601 3 ^1B2 -459.5757907364 1 ^3B2 -459.7104729633 2 ^3B2 -459.6628014667 3 ^3B2 -459.5879297609 1 ^1A2 -459.5552755839 2 ^1A2 -459.5516335792 3 ^1A2 -459.5011810361 1 ^3A2 -459.5672050730 2 ^3A2 -459.5504465484 3 ^3A2 -459.5286507934 Total SCF energy: -459.7177880075 Total RSTAR energy: -460.0795766112 Total CCSD energy: -460.0930327503 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5213878 | 14.18768 | 114431.395 | 96.85 | | ^1A1 | 2 | 0.5620793 | 15.29495 | 123362.136 | 94.96 | | ^1A1 | 3 | 0.5681405 | 15.45989 | 124692.419 | 95.41 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4899391 | 13.33192 | 107529.213 | 99.29 | | ^3A1 | 2 | 0.5103604 | 13.88761 | 112011.167 | 99.07 | | ^3A1 | 3 | 0.5153273 | 14.02277 | 113101.276 | 99.29 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3779062 | 10.28335 | 82940.814 | 96.34 | | ^1B1 | 2 | 0.4489048 | 12.21532 | 98523.211 | 96.47 | | ^1B1 | 3 | 0.5009316 | 13.63104 | 109941.778 | 96.19 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3682185 | 10.01973 | 80814.613 | 98.96 | | ^3B1 | 2 | 0.4138770 | 11.26217 | 90835.501 | 99.19 | | ^3B1 | 3 | 0.4895237 | 13.32062 | 107438.037 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3779062 | 10.28335 | 82940.814 | 96.34 | | ^1B2 | 2 | 0.4489048 | 12.21532 | 98523.211 | 96.47 | | ^1B2 | 3 | 0.5009316 | 13.63104 | 109941.778 | 96.19 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3682185 | 10.01973 | 80814.613 | 98.96 | | ^3B2 | 2 | 0.4138770 | 11.26217 | 90835.501 | 99.19 | | ^3B2 | 3 | 0.4895237 | 13.32062 | 107438.037 | 98.95 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5213879 | 14.18769 | 114431.421 | 96.22 | | ^1A2 | 2 | 0.5250557 | 14.28749 | 115236.412 | 96.42 | | ^1A2 | 3 | 0.5723262 | 15.57379 | 125611.087 | 96.46 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5103605 | 13.88762 | 112011.186 | 99.07 | | ^3A2 | 2 | 0.5256963 | 14.30493 | 115377.010 | 98.89 | | ^3A2 | 3 | 0.5468269 | 14.87992 | 120014.640 | 99.23 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.5716449466 2 ^1A1 -459.5309534958 3 ^1A1 -459.5248922823 1 ^3A1 -459.6030936015 2 ^3A1 -459.5826723155 3 ^3A1 -459.5777054149 1 ^1B1 -459.7151265899 2 ^1B1 -459.6441279674 3 ^1B1 -459.5921011454 1 ^3B1 -459.7248142756 2 ^3B1 -459.6791557505 3 ^3B1 -459.6035090316 1 ^1B2 -459.7151265899 2 ^1B2 -459.6441279674 3 ^1B2 -459.5921011454 1 ^3B2 -459.7248142756 2 ^3B2 -459.6791557505 3 ^3B2 -459.6035090316 1 ^1A2 -459.5716448263 2 ^1A2 -459.5679770210 3 ^1A2 -459.5207065221 1 ^3A2 -459.5826722299 2 ^3A2 -459.5673364067 3 ^3A2 -459.5462058123 Total SCF energy: -459.7177880075 Total RSTAR energy: -460.0930327503 Total CC3 energy: -460.1035491537 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5191670 | 14.12725 | 113943.983 | 96.27 | | ^1A1 | 2 | 0.5585174 | 15.19803 | 122580.407 | 93.45 | | ^1A1 | 3 | 0.5641100 | 15.35021 | 123807.838 | 94.32 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4891436 | 13.31027 | 107354.612 | 99.16 | | ^3A1 | 2 | 0.5086560 | 13.84123 | 111637.081 | 98.87 | | ^3A1 | 3 | 0.5150605 | 14.01551 | 113042.702 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3754117 | 10.21547 | 82393.341 | 95.54 | | ^1B1 | 2 | 0.4471556 | 12.16772 | 98139.309 | 95.89 | | ^1B1 | 3 | 0.4985379 | 13.56591 | 109416.429 | 95.43 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3662989 | 9.96750 | 80393.305 | 98.72 | | ^3B1 | 2 | 0.4132433 | 11.24492 | 90696.411 | 99.06 | | ^3B1 | 3 | 0.4875609 | 13.26721 | 107007.237 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3754117 | 10.21547 | 82393.341 | 95.54 | | ^1B2 | 2 | 0.4471556 | 12.16772 | 98139.309 | 95.89 | | ^1B2 | 3 | 0.4985379 | 13.56591 | 109416.429 | 95.43 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3662989 | 9.96750 | 80393.305 | 98.72 | | ^3B2 | 2 | 0.4132433 | 11.24492 | 90696.411 | 99.06 | | ^3B2 | 3 | 0.4875609 | 13.26721 | 107007.237 | 98.71 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5191654 | 14.12721 | 113943.629 | 95.48 | | ^1A2 | 2 | 0.5228697 | 14.22801 | 114756.639 | 95.66 | | ^1A2 | 3 | 0.5713552 | 15.54737 | 125397.973 | 95.98 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5086459 | 13.84096 | 111634.867 | 98.87 | | ^3A2 | 2 | 0.5238222 | 14.25393 | 114965.680 | 98.66 | | ^3A2 | 3 | 0.5466209 | 14.87431 | 119969.409 | 99.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.5843821628 2 ^1A1 -459.5450317173 3 ^1A1 -459.5394391309 1 ^3A1 -459.6144055447 2 ^3A1 -459.5948931816 3 ^3A1 -459.5884886987 1 ^1B1 -459.7281374647 2 ^1B1 -459.6563935578 3 ^1B1 -459.6050112170 1 ^3B1 -459.7372502999 2 ^3B1 -459.6903058958 3 ^3B1 -459.6159883012 1 ^1B2 -459.7281374647 2 ^1B2 -459.6563935578 3 ^1B2 -459.6050112170 1 ^3B2 -459.7372502999 2 ^3B2 -459.6903058958 3 ^3B2 -459.6159883012 1 ^1A2 -459.5843837737 2 ^1A2 -459.5806794301 3 ^1A2 -459.5321939451 1 ^3A2 -459.5949032669 2 ^3A2 -459.5797269665 3 ^3A2 -459.5569283016 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 39029.200 10662.962 Date and time (Linux) : Wed Jan 22 22:03:18 2020 Host name : nazare074.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 hours 50 minutes 33 seconds Total wall time used in DALTON: 2 hours 57 minutes 44 seconds Date and time (Linux) : Wed Jan 22 22:03:18 2020 Host name : nazare074.cluster