License is going to expire in 1071 days on Friday Septempber 13rd, 2019 This copy of MOLCAS is licensed to Carmen Sousa ^^^^^ M O L C A S ^^^^^^^ version 7.8 patchlevel 047 ^^^^^ ^^^^^^^ ^^^^^^^ ^^^ ^^^ ^^^^^^^ ^^^^ ^^^ ^^^ ^^^ ^^^^ ^^^ ^^^ ^^^^ ^^^ ^^^ ^^^ ^^ ^^^^^ ^^ ^^^^ ^^^^ ^^^^ ^ ^^^ ^ ^^^ ^^^^ ^^^^ ^ ^ ^^^^ ^^ ^^^^ ^ ^^^^^ ^^^^^ ^^ ^^^^^ ^^^^^ ^^^^^^^^ ^^^^^ ^^^^^ ^^^^^^^ ^^^^^^^^^^^ ^^^^^^ ^^^^^^^ ^^^^^^^^^^^ ^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^ ^^^^^^^^^^^^^ ^^^^ ^^^ ^^^ ^^^^ ^^^^^^^^^^^^^ ^^^ ^^^^ ^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^ ^^^ ^^^^^^ ^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^^ ^^^^ ^^^^^^^ ^^^ ^^^ ^^^ ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^^ ^^ ^^^ ^^ ^^ ^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^ ^^ ^^ ^^ ^^^^^ ^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^ ^^ ^^^^^^ ^^^^^^^^ ^^^^^^^^^^^^^^^^ ^ ^^^^ ^^ ^^^^^^^ ^^^^ ^^^^^^ ^^^ ^^^^^^^^^^^^ ^ ^ ^^^^ ^^^ ^^^ ^^^^^^^ ^^ ^^ ^^^^^^ ^^ ^ ^^^^ ^^^^^^^ ^^ ^^ ^^^ ^^^ ^^^^^^^^^^^^ ^^^^^^ ^ ^^^^^ ^^ ^^ ^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^ ^^^^^^ Copyright, all rights, reserved: Permission is hereby granted to use but not to reproduce or distribute any part of this program. The use is restricted to research purposes only. Lund University Sweden, 2010. For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide. ------------------------------------------------------------------- | | Project = test000.input | Submitted from = /home/g4rosendo/molcas | Scratch area = /scratch/g4rosendo/test000.input.13491 | Save outputs to = /home/g4rosendo/molcas | Molcas = /aplic/molcas/7.8_intel_10.1_mkl_10.1/ | | Scratch area is empty | | MOLCAS_ISDEV = PRODUCTION | MOLCAS_CPUS = 8 | MOLCAS_COLOR = NO | ------------------------------------------------------------------- --- Start Module: auto at Fri Oct 7 14:24:41 2016 ++ --------- Input file --------- >export MOLCAS_PRINT=VERBOSE &GATEWAY coord 2 angstrom H 0.350000000 0.000000000 0.000000000 H -0.350000000 0.000000000 0.000000000 basis H.DZ.... &SEWARD &SCF Title H2, DZ Basis set &RASSCF Title H2, DZ Basis set nActEl 2 0 0 Ras2 1 1 0 0 0 0 0 0 &ALASKA &SLAPAF &CASPT2 -- ---------------------------------- --- Start Module: gateway at Fri Oct 7 14:24:42 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module GATEWAY with 2000 MB of memory at 14:24:42 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() Found SYMMETRY generators: x y z Basis Set 1 Label: H.DZ Basis set is read from library:basis_library Basis Set Reference(s): H. Horn, Aug. 91 H (4s) -> [2s] Symmetry information: --------------------- --- Group Generators --- Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane Character Table for D2h E s(yz) s(xz) C2(z) s(xy) C2(y) C2(x) i ag 1 1 1 1 1 1 1 1 b3u 1 -1 1 -1 1 -1 1 -1 x b2u 1 1 -1 -1 1 1 -1 -1 y b1g 1 -1 -1 1 1 -1 -1 1 xy, Rz b1u 1 1 1 1 -1 -1 -1 -1 z b2g 1 -1 1 -1 -1 1 -1 1 xz, Ry b3g 1 1 -1 -1 -1 -1 1 1 yz, Rx au 1 -1 -1 1 -1 1 1 -1 I Basis set label:H.DZ..... Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Nuclear Model: Point charge Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X Label Cartesian Coordinates / Bohr H1 0.6614041436 0.0000000000 0.0000000000 Molecular structure info: ------------------------- ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 H1 0.661404 0.000000 0.000000 0.350000 0.000000 0.000000 2 H1 -0.661404 0.000000 0.000000 -0.350000 0.000000 0.000000 Rigid rotor info: ----------------- Total mass (a) : 2.01565 Center of mass X Y Z 0.00000 0.00000 0.00000 Reference system based on center of mass Coordinates and Masses of Atoms, in au and a X Y Z Mass 0.66140 0.00000 0.00000 1.00782 -0.66140 0.00000 0.00000 1.00782 The Moment of Inertia Tensor / au X Y Z X 0.0000E+00 Y 0.0000E+00 0.1607E+04 Z 0.0000E+00 0.0000E+00 0.1607E+04 The Principal Axis and Moment of Inertia (au) Eigenvalues :0.1607E+04 0.1607E+04 0.0000E+00 X' Y' Z' Eigenvectors: X 0.0000E+00 0.0000E+00 0.1000E+01 Y 0.1000E+01 0.0000E+00 0.0000E+00 Z 0.0000E+00 0.1000E+01 0.0000E+00 The Rotational Constants (cm-1) (GHz) 68.272 2046.756 68.272 2046.756 ******************************************* * * * R I G I D - R O T O R A N A L Y S I S * * * ******************************************* j(Max): 5 Rotor Type: Linear Rotor Asymmetry parameter: -1.000 Prolate = -1 Oblate = 1 Rotational energies / cm-1 E(J= 0) = 0.000 E(J= 1) = 136.545 E(J= 2) = 409.635 E(J= 3) = 819.269 E(J= 4) = 1365.448 E(J= 5) = 2048.173 Primitive basis info: --------------------- ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:H.DZ..... Type s No. Exponent Contraction Coefficients 1 0.130107010D+02 0.019682 0.000000 2 0.196225720D+01 0.137965 0.000000 3 0.444537960D+00 0.478319 0.000000 4 0.121949620D+00 0.000000 1.000000 Number of primitives 8 Number of basis functions 4 SO/AO info: ----------- ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : ag Basis function(s) of irrep: Basis Label Type Center Phase 1 H1 1s 1 1 2 1 2 H1 1s 1 1 2 1 Irreducible representation : b3u Basis function(s) of irrep: x Basis Label Type Center Phase 3 H1 1s 1 1 2 -1 4 H1 1s 1 1 2 -1 Basis set specifications : Symmetry species ag b3u b2u b1g b1u b2g b3g au Basis functions 2 2 0 0 0 0 0 0 Nuclear Potential Energy 0.75596744 au --- Stop Module: gateway at Fri Oct 7 14:24:42 2016 /rc=0 --- --- Start Module: seward at Fri Oct 7 14:24:42 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module SEWARD with 2000 MB of memory at 14:24:42 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals (point charge) One-Electron Hamiltonian integrals Two-Electron Repulsion integrals Integrals are discarded if absolute value <: 0.10E-12 Integral cutoff threshold is set to <: 0.10E-11 Unitary symmetry adaptation SO/AO info: ----------- ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : ag Basis function(s) of irrep: Basis Label Type Center Phase 1 H1 1s 1 1 2 1 2 H1 1s 1 1 2 1 Irreducible representation : b3u Basis function(s) of irrep: x Basis Label Type Center Phase 3 H1 1s 1 1 2 -1 4 H1 1s 1 1 2 -1 Basis set specifications : Symmetry species ag b3u b2u b1g b1u b2g b3g au Basis functions 2 2 0 0 0 0 0 0 Nuclear Potential Energy 0.75596744 au Basis set specifications : Symmetry species ag b3u b2u b1g b1u b2g b3g au Basis functions 2 2 0 0 0 0 0 0 SEWARD will use a sorting area of 32768 Words(Real*8) in the first phase (= 4 bins). SEWARD will use a sorting area of 16 Words(Real*8) in the second phase. Integrals are written in MOLCAS2 format Number of integrals written on Disk = 43 Number of nonzero integrals = 112 Packing accuracy = 0.1000E-11 Highest disk address written 2116 Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Input file to MOLDEN was generated! I/O statistics -------------- Unit Name Xtent pages MBytes pages MBytes (MBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 0.98 0.00 1.95 0.04 18.56 11 RUNFILE 0.06 0.01 0.05 0.01 0.05 22 RYSRW 0.39 0.01 0.06 0.00 0.00 40 ORDINT 1.03 0.01 2.00 0.02 2.16 50 TEMP01 0.50 0.00 0.50 0.01 0.52 77 ONEINT 0.98 0.00 1.95 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 0.03 6.51 0.07 21.28 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 0.00 k2 0.00 Seward 0.09 Communication 0.00 Elapsed times: 1 k4 0.00 k2 0.00 Seward 0.33 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 1. --- Stop Module: seward at Fri Oct 7 14:24:43 2016 /rc=0 --- *** --- Start Module: scf at Fri Oct 7 14:24:43 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module SCF with 2000 MB of memory at 14:24:44 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() Input section Header of the integral files: Integrals generated by seward 4.2.0 , Fri Oct 7 14:24:43 2016 ***************************************************************************************************************************** * * * H2, DZ Basis set * * * ***************************************************************************************************************************** Cartesian coordinates in Angstrom: -------------------------------------------- No. Label X Y Z -------------------------------------------- 1 H1 0.35000 0.00000 0.00000 2 H1 -0.35000 0.00000 0.00000 -------------------------------------------- Nuclear repulsion energy = 0.755967 Orbital specifications : Symmetry species 1 2 3 4 5 6 7 8 ag b3u b2u b1g b1u b2g b3g au Frozen orbitals 0 0 0 0 0 0 0 0 Occupied orbitals 1 0 0 0 0 0 0 0 Secondary orbitals 1 2 0 0 0 0 0 0 Deleted orbitals 0 0 0 0 0 0 0 0 Total number of orbitals 2 2 0 0 0 0 0 0 Number of basis functions 2 2 0 0 0 0 0 0 Molecular charge 0.000 SCF Algorithm: Conventional Minimized density differences are used Number of density matrices in core 400 Maximum number of NDDO SCF iterations 400 Maximum number of HF SCF iterations 400 Threshold for SCF energy change 0.10E-08 Threshold for density matrix 0.10E-03 Threshold for Fock matrix 0.15E-03 Threshold for linear dependence 0.10E-04 Threshold at which DIIS is turned on 0.15E+00 Threshold at which QNR/C2DIIS is turned on 0.15E+00 Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04 DIIS extrapolation of the SCF procedure All orbitals punched on: SCFORB Input vectors read from INPORB Orbital file label: *Guess orbitals Convergence information SCF iterations: Energy and convergence statistics Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time Energy Energy Energy Change Delta Norm in Sec. 1 -1.10953766 -2.47844000 0.61293490 0.00E+00 0.14E+00* 0.77E-01* 0.84E+00 0.17E+01 NoneDa 0. 2 -1.12233194 -2.53563585 0.65733647 -0.13E-01* 0.26E-01* 0.14E-01* 0.19E+00 0.42E-01 Damp 0. 3 -1.12274989 -2.54402697 0.66530963 -0.42E-03* 0.24E-02* 0.14E-01* 0.43E-02 0.49E-02 QNRc2D 0. 4 -1.12276488 -2.54554602 0.66681369 -0.15E-04* 0.58E-03* 0.50E-03* 0.38E-16 0.63E-16 QNRc2D 0. 5 -1.12276546 -2.54590502 0.66717212 -0.58E-06* 0.50E-06 0.43E-06 0.14E-15 0.31E-15 QNRc2D 0. 6 -1.12276546 -2.54590533 0.66717243 -0.43E-12 0.22E-06 0.70E-09 0.92E-16 0.77E-16 QNRc2D 0. Convergence after 6 Macro Iterations and 0 additional LS Iterations... This job can be restarted with the RESTART option! ***************************************************************************************************************************** * * * SCF/KS-DFT Program, Final results * * Molcas version 7.8 * * * * * * Final Results * * * ***************************************************************************************************************************** Total SCF energy -1.1227654600 One-electron energy -2.5459053307 Two-electron energy 0.6671724265 Nuclear repulsion energy 0.7559674442 Kinetic energy (interpolated) 1.1300282878 Virial theorem 0.9935728796 Total spin, S(S+1) 0.0000000000 Total spin, S 0.0000000000 Max non-diagonal density matrix element 0.0000000000 Max non-diagonal Fock matrix element 0.0000000007 All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed Molecular orbitals: ------------------- Title: SCF orbitals Molecular orbitals for symmetry species 1: ag Orbital 1 2 Energy -0.6058 0.4683 Occ. No. 2.0000 0.0000 1 H1 1s 0.5978 -0.9749 2 H1 1s 0.2214 1.0272 Molecular orbitals for symmetry species 2: b3u Orbital 1 Energy 0.2048 Occ. No. 0.0000 1 H1 1s -0.1880 2 H1 1s -2.9276 Molecular Charges: ------------------ Mulliken charges per center and basis function type --------------------------------------------------- H1 1s 1.0000 Total 1.0000 N-E 0.0000 Total electronic charge= 2.000000 Total charge= 0.000000 Mulliken Bond Order analysis ---------------------------- Only bonds with order larger than 0.500 are printed Atom A - Generator Atom B - Generator Bond Order H1 :E H1 :x 1.000 Expectation values of various operators Molecular Properties: --------------------- 0-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component Total electronic -2.00000000 Total nuclear 2.00000000 Total 0.00000000 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.00000000 0.00000000 0.00000000 Total nuclear 0.00000000 0.00000000 0.00000000 Total 0.00000000 0.00000000 0.00000000 Total 0.00000000 0.00000000 0.00000000 Debye 2-nd cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -2.01787261 0.00000000 0.00000000 -1.43475543 0.00000000 -1.43475543 Total nuclear 0.87491088 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Total -1.14296173 0.00000000 0.00000000 -1.43475543 0.00000000 -1.43475543 Cartesian 2-pole moment: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -0.58311718 0.00000000 0.00000000 0.29155859 0.00000000 0.29155859 Total nuclear 0.87491088 0.00000000 0.00000000 -0.43745544 0.00000000 -0.43745544 Total 0.29179371 0.00000000 0.00000000 -0.14589685 0.00000000 -0.14589685 Statistics and timing --------------------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Part of the program CPU fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input processing : 0.00 0.00 2) Wave function optimization : 0.01 0.10 Line Search Iterations (QNR steps) : 0.00 0.00 a ) calculation of the density : 0.00 0.00 b ) contraction with integrals : 0.00 0.00 c ) acceleration of convergence : 0.00 0.00 recursive BFGS (QNR steps) : 0.00 0.00 d ) solution to Roothaan-Hall equations : 0.00 0.00 d') rotate MOs C with U (QNR steps) : 0.00 0.00 U=exp(kap) : 0.00 0.00 via Taylor expansion (sin/cos) : 0.00 0.00 via transformation to Schur basis : 0.00 0.00 e') transf. Fck Mat. with C (QNR steps) : 0.00 0.00 f ) other calculations : 0.00 0.00 3) Final processing (generation of outputs) : 0.06 0.60 T O T A L : 0.10 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Input file to MOLDEN was generated! I/O statistics -------------- Unit Name Xtent pages MBytes pages MBytes (MBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 11 RUNFILE 0.06 0.01 0.05 0.00 0.00 22 DNSMAX 0.00 0.00 0.00 0.00 0.00 23 TWOHAX 0.00 0.00 0.00 0.00 0.00 29 SOYVEC 0.00 0.00 0.00 0.01 0.00 34 DNSMAT 0.00 0.00 0.00 0.00 0.00 35 TWOHAM 0.00 0.00 0.00 0.00 0.00 36 GRADIENT 0.00 0.00 0.00 0.01 0.00 37 SODGRAD 0.00 0.00 0.00 0.01 0.00 38 SOXVEC 0.00 0.00 0.00 0.01 0.00 39 SODELTA 0.00 0.00 0.00 0.01 0.00 40 ORDINT 1.03 0.02 6.03 0.00 0.03 77 ONEINT 0.98 0.00 1.95 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 0.03 8.03 0.04 0.03 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 0.00 k2 0.00 WfCtl 0.07 SCF 0.07 Communication 0.00 Elapsed times: 1 k4 0.00 k2 0.00 WfCtl 0.15 SCF 0.23 Communication 0.00 Task statistic: 1 Tasks 0. SO_ShlQ 0. Disksize 0. --- Stop Module: scf at Fri Oct 7 14:24:44 2016 /rc=0 --- *** --- Start Module: rasscf at Fri Oct 7 14:24:45 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module RASSCF with 2000 MB of memory at 14:24:45 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() Orbital specification was read from input. Header of the ONEINT file: -------------------------- Integrals generated by seward 4.2.0 , Fri Oct 7 14:24:43 2016 OrdInt status: non-squared Cartesian coordinates in Angstrom: -------------------------------------------- No. Label X Y Z -------------------------------------------- 1 H1 0.35000 0.00000 0.00000 2 H1 -0.35000 0.00000 0.00000 -------------------------------------------- Nuclear repulsion energy = 0.755967 Wave function specifications: ----------------------------- Number of closed shell electrons 0 Number of electrons in active shells 2 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 0 Number of active orbitals 2 Number of secondary orbitals 2 Spin quantum number 0.0 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 3 4 5 6 7 8 ag b3u b2u b1g b1u b2g b3g au Frozen orbitals 0 0 0 0 0 0 0 0 Inactive orbitals 0 0 0 0 0 0 0 0 Active orbitals 1 1 0 0 0 0 0 0 RAS1 orbitals 0 0 0 0 0 0 0 0 RAS2 orbitals 1 1 0 0 0 0 0 0 RAS3 orbitals 0 0 0 0 0 0 0 0 Secondary orbitals 1 1 0 0 0 0 0 0 Deleted orbitals 0 0 0 0 0 0 0 0 Number of basis functions 2 2 0 0 0 0 0 0 CI expansion specifications: ---------------------------- Number of configuration state fnc. 2 Number of determinants 2 Number of root(s) required 1 Root chosen for geometry opt. 1 CI root used 1 highest root included in the CI 1 max. size of the explicit Hamiltonian 2 Optimization specifications: ---------------------------- RASSCF algorithm: Conventional Maximum number of macro iterations 200 Maximum number of SX iterations 100 Threshold for RASSCF energy 0.100E-07 Threshold for max MO rotation 0.100E+00 Threshold for max BLB element 0.100E-03 Level shift parameter 0.500E+00 Make Quasi-Newton update Orbitals from runfile: scf orbitals Detected SCF orbitals The MO-coefficients are taken from scf orbitals on runfile Total molecular charge 0.00 ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) iter iter root energy change param element value shift minimum type update CPU 1 1 3 1 -1.12542579 0.00E+00 -0.62E+00* 1 2 2 0.75E-02* 0.00 0.00 SX NO 0.00 2 1 3 1 -1.14031708 -0.15E-01* -0.84E-01 1 2 1 0.11E-01* 0.00 0.00 SX NO 0.00 3 1 3 1 -1.14099064 -0.67E-03* -0.37E-01 1 2 1 0.38E-02* 0.00 0.00 SX NO 0.00 4 1 3 1 -1.14110847 -0.12E-03* -0.16E-01 1 2 1 0.13E-02* 0.00 0.00 SX NO 0.00 5 1 3 1 -1.14112997 -0.21E-04* -0.12E-01 1 2 1 0.51E-03* 0.00 1.76 LS YES 0.00 6 1 3 1 -1.14113484 -0.49E-05* -0.39E-03 1 2 1 -0.11E-03* 0.00 1.02 QN YES 0.00 7 1 2 1 -1.14113485 -0.12E-07* -0.22E-04 1 2 1 -0.19E-04 0.00 1.13 QN YES 0.00 8 1 2 1 -1.14113485 -0.21E-09 0.14E-05 1 2 1 -0.33E-06 0.00 1.01 QN YES 0.00 Convergence after 8 iterations 9 1 2 1 -1.14113485 -0.12E-12 0.14E-05 1 2 1 -0.37E-08 0.00 1.01 QN YES 0.00 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ Note: transformation to natural orbitals has been made, which may change the order of the CSFs. printout of CI-coefficients larger than 0.05 for root 1 energy= -1.141135 conf/sym 1 2 Coeff Weight 1 2 0 0.99445 0.98892 2 0 2 -0.10524 0.01108 Natural orbitals and occupation numbers for root 1 sym 1: 1.977847 sym 2: 0.022153 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 0 Number of electrons in active shells 2 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 0 Number of active orbitals 2 Number of secondary orbitals 2 Spin quantum number 0.0 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 3 4 5 6 7 8 ag b3u b2u b1g b1u b2g b3g au Frozen orbitals 0 0 0 0 0 0 0 0 Inactive orbitals 0 0 0 0 0 0 0 0 Active orbitals 1 1 0 0 0 0 0 0 RAS1 orbitals 0 0 0 0 0 0 0 0 RAS2 orbitals 1 1 0 0 0 0 0 0 RAS3 orbitals 0 0 0 0 0 0 0 0 Secondary orbitals 1 1 0 0 0 0 0 0 Deleted orbitals 0 0 0 0 0 0 0 0 Number of basis functions 2 2 0 0 0 0 0 0 CI expansion specifications: ---------------------------- Number of configuration state fnc. 2 Number of determinants 2 Number of root(s) required 1 CI root used 1 highest root included in the CI 1 Root passed to geometry opt. 1 Final optimization conditions: ------------------------------ Average CI energy -1.14113485 RASSCF energy for state 1 -1.14113485 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients -0.503E-05 Max non-diagonal density matrix element 0.135E-05 Maximum BLB matrix element -0.370E-08 (orbital pair 1, 2 in symmetry 1) Norm of electronic gradient 0.406E-08 Final state energy(ies): ------------------------ RASSCF root number 1 Total energy = -1.14113485 Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1: ag Orbital 1 Energy 0.0000 Occ. No. 1.9778 1 H1 1s 0.6049 2 H1 1s 0.2138 Molecular orbitals for symmetry species 2: b3u Orbital 1 Energy 0.0000 Occ. No. 0.0222 1 H1 1s -1.4965 2 H1 1s -0.3141 Von Neumann Entropy (Root 1) = 0.08785 Mulliken population Analysis for root number: 1 ----------------------------------------------- Molecular Charges: ------------------ Mulliken charges per center and basis function type --------------------------------------------------- H1 1s 1.0000 Total 1.0000 N-E 0.0000 Total electronic charge= 2.000000 Total charge= 0.000000 Mulliken Bond Order analysis ---------------------------- Only bonds with order larger than 0.500 are printed Atom A - Generator Atom B - Generator Bond Order H1 :E H1 :x 0.958 Expectation values of various properties for root number: 1 ----------------------------------------------------------- Molecular Properties: --------------------- 0-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component Total electronic -2.00000000 Total nuclear 2.00000000 Total 0.00000000 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.00000000 0.00000000 0.00000000 Total nuclear 0.00000000 0.00000000 0.00000000 Total 0.00000000 0.00000000 0.00000000 Total 0.00000000 0.00000000 0.00000000 Debye 2-nd cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -2.00613500 0.00000000 0.00000000 -1.40347719 0.00000000 -1.40347719 Total nuclear 0.87491088 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Total -1.13122412 0.00000000 0.00000000 -1.40347719 0.00000000 -1.40347719 Cartesian 2-pole moment: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -0.60265780 0.00000000 0.00000000 0.30132890 0.00000000 0.30132890 Total nuclear 0.87491088 0.00000000 0.00000000 -0.43745544 0.00000000 -0.43745544 Total 0.27225308 0.00000000 0.00000000 -0.13612654 0.00000000 -0.13612654 Input file to MOLDEN was generated! Average orbitals are written to the RASORB file Natural orbitals for root 1 are written to the RASORB.1 file Spin density orbitals for root 1 are written to the SPDORB.1 file Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 0.01 0.12 - Input processing : 0.01 0.12 - Create GUGA tables : 0.00 0.00 - Create determinant tables : 0.00 0.00 2) Wave function optimization : 0.03 0.38 - transformation section : 0.01 0.13 . AO=>MO integral transformation : 0.00 0.00 . Fock-matrix generation : 0.00 0.00 - CI optimization : 0.01 0.12 . construct Hdiag : 0.00 0.00 . construct Hsel : 0.00 0.00 . Davidson diagonalization : 0.00 0.00 .. sigma vector generation : 0.00 0.00 .. HCSCE : 0.00 0.00 .. page_in/page_out : 0.00 0.00 . density matrix generation : 0.01 0.12 - orbital optimization : 0.00 0.00 3) Output section : 0.04 0.50 - Create/update the file RELAX : 0.01 0.13 - Create/update the file RUNFILE : 0.00 0.00 - Create/update the file JOBIPH : 0.03 0.38 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 0.08 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages MBytes pages MBytes (MBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 11 RUNFILE 0.05 0.01 0.05 0.00 0.00 13 TRAINT 0.00 0.01 0.00 0.01 0.00 15 JOBIPH 0.57 0.06 0.54 0.13 4.29 27 TEMP02 0.01 0.02 0.00 0.03 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 1.03 0.05 12.03 0.00 0.00 77 ONEINT 0.98 0.15 95.71 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 0.29 108.33 0.17 4.29 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: rasscf at Fri Oct 7 14:24:45 2016 /rc=0 --- *** --- Start Module: alaska at Fri Oct 7 14:24:46 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module ALASKA with 2000 MB of memory at 14:24:46 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() Threshold for contributions to the gradient: .100E-06 ******************************************** * Symmetry Adapted Cartesian Displacements * ******************************************** Irreducible representation : ag Basis function(s) of irrep: Basis Label Type Center Phase 1 H1 x 1 1 2 -1 Irreducible representation : b3u Basis function(s) of irrep: x Basis Label Type Center Phase 2 H1 x 1 1 2 1 Irreducible representation : b2u Basis function(s) of irrep: y Basis Label Type Center Phase 3 H1 y 1 1 2 1 Irreducible representation : b1g Basis function(s) of irrep: xy, Rz Basis Label Type Center Phase 4 H1 y 1 1 2 -1 Irreducible representation : b1u Basis function(s) of irrep: z Basis Label Type Center Phase 5 H1 z 1 1 2 1 Irreducible representation : b2g Basis function(s) of irrep: xz, Ry Basis Label Type Center Phase 6 H1 z 1 1 2 -1 No automatic utilization of translational and rotational invariance of the energy is employed. Conventional ERI gradients! Wavefunction type: CASSCF A total of 1792. entities were prescreened and 1666. were kept. ************************************************** * * * Molecular gradients * * * ************************************************** Irreducible representation: ag H1 x -0.5832885E-01 I/O statistics -------------- Unit Name Xtent pages MBytes pages MBytes (MBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 11 RUNFILE 0.05 0.01 0.05 0.01 0.05 22 RYSRW 0.39 0.01 0.06 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 0.02 0.10 0.01 0.05 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 Drvk2 0.00 Drvh1 0.01 Drvg1 0.00 DrvDFT 0.00 DrvRI 0.00 Alaska 0.01 Communication 0.00 Elapsed times: 1 Drvk2 0.00 Drvh1 0.00 Drvg1 0.00 DrvDFT 0.00 DrvRI 0.00 Alaska 0.10 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 1. NPass 0. --- Stop Module: alaska at Fri Oct 7 14:24:46 2016 /rc=0 --- *** --- Start Module: slapaf at Fri Oct 7 14:24:47 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module SLAPAF with 2000 MB of memory at 14:24:47 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() Slapaf input parameters: ------------------------ Max iterations: 2000 Convergence test a la Schlegel. Convergence criterion on gradient/para.<=: 0.3E-03 Convergence criterion on step/parameter<=: 0.3E-03 Convergence criterion on energy change <=: 0.1E-05 Max norm of step: 0.30E+00 Line search is performed -Optimization for minimum. Optimization method: RS-RFO. -Initial Hessian guessed by Hessian Model Function (HMF). HMF augmented with weak interactions. -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno Max number of points in Hessian update: 5 -Relaxation will be done in nonredundant internal coordinates, based on force constant weighted redundant internal coordinates. Header from ONEINT: ************* * * * * * * * * ************* Symmetry Distinct Nuclear Coordinates / bohr ATOM X Y Z H1 0.6614041436 0.0000000000 0.0000000000 Internal coordinate section ******************************************************************************** Auto-Defined Internal coordinates -------------------------------------------------------------------------------- Primitive Internal Coordinates: b001 = Bond H1 H1(X) Internal Coordinates: q001 = 1.00000000 b001 ******************************************************************************** Number of redundant coordinates: 1 ****************************************** * Statistics of the internal coordinates * ****************************************** Translations and Rotations: 0 Bonds : 1 Angles : 0 Torsions : 0 Out-of-plane angles : 0 Cartesian forces which will be relaxed hartree/bohr ATOM X Y Z H1 0.0583288497 0.0000000000 0.0000000000 **************************** * Value of internal forces * ---------------------------- nrc001 0.05833 *** Updating the molecular Hessian *** No update of Hessian on the first iteration ***************************************************************** * Eigenvalues and Eigenvectors of the Hessian * ***************************************************************** 1 Eigenvalues 0.483931 b001 1.000000 Force constant matrix mat. size = 1x 1 0.483930937E+00 -- First iteration no line search RS-RF Optimization Iter alpha Sqrt(dqdq) StepMax EigVal 1 1.00000 0.11883 0.30000 -0.00693 Rational Function Optimization, Lambda= -6.931182038866582E-003 Norm of the Step --> 0.118829397053710 <-- ***************************************************************************************************************** * Energy Statistics for Geometry Optimization * ***************************************************************************************************************** Energy Grad Grad Step Estimated Geom Hessian Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index 1 -1.14113485 0.00000000 0.082489 0.058329 nrc001 0.118829 nrc001 -1.14460044 RS-RFO None 0 +----------------------------------+----------------------------------+ + Cartesian Displacements + Gradient in internals + + Value Threshold Converged? + Value Threshold Converged? + +-----+----------------------------------+----------------------------------+ + RMS + 0.5941E-01 0.1200E-02 No + 0.8249E-01 0.3000E-03 No + +-----+----------------------------------+----------------------------------+ + Max + 0.5941E-01 0.1800E-02 No + 0.5833E-01 0.4500E-03 No + +-----+----------------------------------+----------------------------------+ Convergence not reached yet! ***************************************************************************************************************** ***************************************************************************************************************** Geometry section ******************************************************************************** Geometrical information of the new structure ******************************************************************************** ********************************************************* * Nuclear coordinates for the next iteration / Bohr * ********************************************************* ATOM X Y Z H1 0.720819 0.000000 0.000000 ********************************************************* * Nuclear coordinates for the next iteration / Angstrom * ********************************************************* ATOM X Y Z H1 0.381441 0.000000 0.000000 *************************************** * InterNuclear Distances / Bohr * *************************************** 1 H1 2 H1 1 H1 0.000000 2 H1 1.441638 0.000000 ******************************************* * InterNuclear Distances / Angstrom * ******************************************* 1 H1 2 H1 1 H1 0.000000 2 H1 0.762882 0.000000 ************************************************** * Radius of hypersphere / au*amu**(1/2)/amu(1/2) * ************************************************** 0.0594 CPU times: 1 Elapsed times: 1 Task statistic: 1 --- Stop Module: slapaf at Fri Oct 7 14:24:47 2016 /rc=0 --- *** --- Start Module: caspt2 at Fri Oct 7 14:24:48 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module CASPT2 with 2000 MB of memory at 14:24:48 Fri Oct 7 2016 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() Header of the ONEINT file: -------------------------- Integrals generated by seward 4.2.0 , Fri Oct 7 14:24:43 2016 Cartesian coordinates in Angstrom: -------------------------------------------- No. Label X Y Z -------------------------------------------- 1 H1 0.35000 0.00000 0.00000 2 H1 -0.35000 0.00000 0.00000 -------------------------------------------- Nuclear repulsion energy = 0.755967 Wave function specifications: ----------------------------- Number of closed shell electrons 0 Number of electrons in active shells 2 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 0 Number of active orbitals 2 Number of secondary orbitals 2 Spin quantum number 0.0 State symmetry 1 Number of configuration state fnc. 2 Number of root(s) available 1 Root passed to geometry opt. 1 A file JOBMIX will be created. This is a CASSCF reference function Orbital specifications: ----------------------- Symmetry species 1 2 3 4 5 6 7 8 ag b3u b2u b1g b1u b2g b3g au Frozen orbitals 0 0 0 0 0 0 0 0 Inactive orbitals 0 0 0 0 0 0 0 0 Active orbitals 1 1 0 0 0 0 0 0 Secondary orbitals 1 1 0 0 0 0 0 0 Deleted orbitals 0 0 0 0 0 0 0 0 Number of basis functions 2 2 0 0 0 0 0 0 Type of Fock operator to use: STANDARD Type of HZERO operator to use: STANDARD IPEA The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. -------------------------------------------------------------------------------- Estimated memory requirements: POLY3 : 100056 MKRHS : 100026 SIGMA : 100414 DIADNS: 4 PRPCTL: 100448 Available workspace: 262142233 ******************************************************************************** Multistate initialization phase begins for group 1 -------------------------------------------------------------------------------- TRAONE OrdInt status: non-squared -------------------------------------------------------------------------------- Multi-state initialization phase finished. ******************************************************************************** Compute H0 matrices for state 1 -------------------------------------------------------------------------------- The internal wave function representation has been changed to use quasi-canoni cal orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Title: Quasi-canonical orbitals Molecular orbitals for symmetry species 1: ag Orbital 1 2 Energy -0.5981 0.4696 1 H1 1s 0.6049 -0.9704 2 H1 1s 0.2138 1.0288 Molecular orbitals for symmetry species 2: b3u Orbital 1 2 Energy 0.6711 0.6155 1 H1 1s -1.4965 1.1430 2 H1 1s -0.3141 -3.7156 With new orbitals, the CI array is: -------------------------------------------------------------------------------- CI COEFFICIENTS LARGER THAN 0.50D-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) Conf SGUGA info Occupation Coef Weight 1 ( 1:1: 1/ 1) 2 0 0.994446 0.988924 2 ( 3:1: 1/ 1) 0 2 -0.105245 0.011076 TRAONE OrdInt status: non-squared -------------------------------------------------------------------------------- H0 matrices have been computed. ******************************************************************************** CASPT2 EQUATION SOLUTION -------------------------------------------------------------------------------- Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm : 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 Condition numbers are computed after diagonal scaling and after removal of linear dependency. Resulting sizes, condition numbers, and times: Case VJTU Size: 4 4 0 0 0 0 0 0 Reduced: 0 0 0 0 0 0 0 0 Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Case VJTIP Size: 2 1 0 0 0 0 0 0 Reduced: 0 0 0 0 0 0 0 0 Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Case VJTIM Size: 0 1 0 0 0 0 0 0 Reduced: 0 0 0 0 0 0 0 0 Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Case ATVX Size: 4 4 0 0 0 0 0 0 Reduced: 1 1 0 0 0 0 0 0 Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Case AIVX Size: 4 4 0 0 0 0 0 0 Reduced: 0 0 0 0 0 0 0 0 Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Case VJAIP Size: 1 1 0 0 0 0 0 0 Reduced: 0 0 0 0 0 0 0 0 Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Case VJAIM Size: 1 1 0 0 0 0 0 0 Reduced: 0 0 0 0 0 0 0 0 Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Case BVATP Size: 2 1 0 0 0 0 0 0 Reduced: 1 0 0 0 0 0 0 0 Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Case BVATM Size: 0 1 0 0 0 0 0 0 Reduced: 0 0 0 0 0 0 0 0 Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Case BJATP Size: 1 1 0 0 0 0 0 0 Reduced: 0 0 0 0 0 0 0 0 Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Case BJATM Size: 1 1 0 0 0 0 0 0 Reduced: 0 0 0 0 0 0 0 0 Cond nr: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 CPU Sum: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Total nr of CASPT2 parameters: Before reduction: 14 After reduction: 4 The contributions to the second order correlation energy in atomic units. ----------------------------------------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM ----------------------------------------------------------------------------------------------------------------------------- 1 0.000000 0.000000 0.000000 0.000000 0.000000 -0.002704 0.000000 0.000000 -0.002704 0.001083 2 0.000000 0.000000 0.000000 0.000000 0.000000 -0.002713 0.000000 0.000000 -0.002713 0.000022 ------------------------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 VJTIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 VJTIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATVX 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 AIVX 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 VJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 VJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BVATP -0.00271277 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00271277 BVATM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJATP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJATM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00271277 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00271277 Reference energy: -1.1411348522 E2 (Non-variational): -0.0027127728 E2 (Variational): -0.0027127662 Total energy: -1.1438476184 Residual norm: 0.0000001943 Reference weight: 0.99879 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0027127728 One Inactive Excited: 0.0000000000 Two Inactive Excited: 0.0000000000 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large coefficients, and large energy contributions. Denominators, etc. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS VALUE : Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Coefficients: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION BVATP 1 Mu1.0001 Se1.002 Se1.002 2.23232697 -0.07576923 0.03394328 -0.00257186 ******************************************************************************** CASPT2 PROPERTY SECTION -------------------------------------------------------------------------------- ############################################################################### ############################################################################### ### ### ### ### ### Computing approximated density. ### ### ### ### ### ############################################################################### ############################################################################### The active/active submatrices of the density matrix is roughly approximated only. The CASPT2 orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contributions and |PSI> is the total wave function. A new RasOrb file named PT2ORB is prepared. Molecular orbitals: ------------------- Title: Output orbitals from CASPT2 Molecular orbitals for symmetry species 1: ag Orbital 1 2 Occ. No. 1.9755 0.0023 1 H1 1s 0.6051 -0.9703 2 H1 1s 0.2136 1.0288 Molecular orbitals for symmetry species 2: b3u Orbital 1 Occ. No. 0.0221 1 H1 1s -1.4810 2 H1 1s -0.3641 Mulliken population Analysis: ----------------------------- Molecular Charges: ------------------ Mulliken charges per center and basis function type --------------------------------------------------- H1 1s 1.0000 Total 1.0000 N-E 0.0000 Total electronic charge= 2.000000 Total charge= 0.000000 Mulliken Bond Order analysis ---------------------------- Only bonds with order larger than 0.500 are printed Atom A - Generator Atom B - Generator Bond Order H1 :E H1 :x 0.955 Expectation values of various properties: ----------------------------------------- Molecular Properties: --------------------- 0-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component Total electronic -2.00000000 Total nuclear 2.00000000 Total 0.00000000 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.00000000 0.00000000 0.00000000 Total nuclear 0.00000000 0.00000000 0.00000000 Total 0.00000000 0.00000000 0.00000000 Total 0.00000000 0.00000000 0.00000000 Debye 2-nd cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -2.01126714 0.00000000 0.00000000 -1.40796369 0.00000000 -1.40796369 Total nuclear 0.87491088 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Total -1.13635626 0.00000000 0.00000000 -1.40796369 0.00000000 -1.40796369 Cartesian 2-pole moment: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -0.60330345 0.00000000 0.00000000 0.30165173 0.00000000 0.30165173 Total nuclear 0.87491088 0.00000000 0.00000000 -0.43745544 0.00000000 -0.43745544 Total 0.27160743 0.00000000 0.00000000 -0.13580372 0.00000000 -0.13580372 Total CASPT2 energies: CASPT2 Root 1 Total energy: -1.14384762 ******************************************************************************** CASPT2 TIMING INFO: CPU(s) I/O(s) Inizialization 0.01 0.02 CASPT2 equations 0.01 0.20 Properties 0.02 0.10 Gradient/MS coupling 0.00 0.00 Total time 0.04 0.32 A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. ******************************************************************************** The CI coefficients for the MIXED state nr. 1 -------------------------------------------------------------------------------- CI COEFFICIENTS LARGER THAN 0.50D-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk) Conf SGUGA info Occupation Coef Weight 1 ( 1:1: 1/ 1) 2 0 0.994446 0.988924 2 ( 3:1: 1/ 1) 0 2 -0.105245 0.011076 I/O statistics -------------- Unit Name Xtent pages MBytes pages MBytes (MBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 0.00 0.00 0.00 0.00 0.00 11 JOBMIX 0.56 0.00 0.00 0.03 0.54 12 RUNFILE 7.92 0.01 0.05 0.01 0.05 15 JOBIPH 0.56 0.03 0.08 0.00 0.00 16 MOLONE 0.04 0.01 0.00 0.01 0.00 20 ORDINT 1.03 0.01 2.53 0.00 0.03 30 DRARR 0.00 0.00 0.00 0.00 0.00 50 LUHLF1 0.04 0.34 0.01 0.24 0.00 60 LUHLF2 0.16 0.20 0.01 0.03 0.00 70 LUHLF3 0.12 0.05 0.03 0.03 0.02 77 ONEINT 0.98 0.00 1.95 0.00 0.00 80 MOLINT 1.92 0.04 0.09 0.03 0.12 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 0.69 4.75 0.38 0.76 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Memory allocation map at Finish --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - LCI REAL 49 2 2638742 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: caspt2 at Fri Oct 7 14:24:48 2016 /rc=0 --- Happy landing! --- Stop Module: auto at Fri Oct 7 14:24:48 2016 /rc=0 --- --- Module auto spent 7 seconds