From 13febbccb1cbac8b4735d286ac50bfa70e8cad1b Mon Sep 17 00:00:00 2001
From: Aliaksei Mazheika <mazh@labdev-nomad.esc.rzg.mpg.de>
Date: Thu, 29 Sep 2016 15:21:28 +0200
Subject: [PATCH] adding new acrolein test, and fixing its failure
---
parser/parser-turbomole/TurbomoleParser.py | 7 +-
.../nomad_lab/parsers/TurbomoleParser.scala | 2 +-
test/examples/acrolein.out | 683 ++++++++++++++++++
3 files changed, 687 insertions(+), 5 deletions(-)
create mode 100644 test/examples/acrolein.out
diff --git a/parser/parser-turbomole/TurbomoleParser.py b/parser/parser-turbomole/TurbomoleParser.py
index e3543c2..1868077 100644
--- a/parser/parser-turbomole/TurbomoleParser.py
+++ b/parser/parser-turbomole/TurbomoleParser.py
@@ -313,8 +313,7 @@ def build_TurbomoleMainFileSimpleMatcher():
EigenvaluesSubMatcher = SM(name = 'Eigenvalues',
repeats = False,
sections = ["section_eigenvalues"],
- startReStr = r"\s*(?:alpha:|(?: irrep)\s*(?P<x_turbomole_irreducible_representation_state_str>[0-9a-z\s]+))\s*",
- forwardMatch = True,
+ startReStr = r"\s*orbitals .* will be written to file.*",
subMatchers = [
SM(r"\s*(?:alpha:)\s*"),
SM(r"\s*(?: irrep)\s*(?P<x_turbomole_irreducible_representation_state_str>[0-9a-z\s]+)",
@@ -530,10 +529,10 @@ def build_TurbomoleMainFileSimpleMatcher():
SM (name = 'NewRun',
startReStr = r"\s*Copyright \(C\) ",
endReStr = r"\s*\*\*\*\*\s",
- repeats = True,
+ repeats = False,
required = True,
forwardMatch = True,
- fixedStartValues={'program_name': 'x_turbomole', 'program_basis_set_type': 'GTOs' },
+ fixedStartValues={'program_name': 'turbomole', 'program_basis_set_type': 'GTOs' },
#sections = ['section_single_configuration_calculation'],
subMatchers = [
#controlInOutSubMatcher,
diff --git a/src/main/scala/eu/nomad_lab/parsers/TurbomoleParser.scala b/src/main/scala/eu/nomad_lab/parsers/TurbomoleParser.scala
index 5153d29..f7e0307 100644
--- a/src/main/scala/eu/nomad_lab/parsers/TurbomoleParser.scala
+++ b/src/main/scala/eu/nomad_lab/parsers/TurbomoleParser.scala
@@ -21,7 +21,7 @@ object TurbomoleParser extends SimpleExternalParserGenerator(
)) :: Nil
),
mainFileTypes = Seq("text/.*"),
- mainFileRe = """\s*(?<progr>[a-zA-z0-9_]+)(?:\([^()]+\)) : TURBOMOLE\s*(?<version>.*)
+ mainFileRe = """\s*(?<progr>[a-zA-z0-9_]+)\s*(?:\([^()]+\))\s*:\s*TURBOMOLE\s*(?<version>.*)
\s*Copyright \(C\) [0-9]+ TURBOMOLE GmbH, Karlsruhe
""".r,
cmd = Seq(DefaultPythonInterpreter.pythonExe(), "${envDir}/parsers/turbomole/parser/parser-turbomole/TurbomoleParser.py",
diff --git a/test/examples/acrolein.out b/test/examples/acrolein.out
new file mode 100644
index 0000000..b76b00a
--- /dev/null
+++ b/test/examples/acrolein.out
@@ -0,0 +1,683 @@
+
+OPTIMIZATION CYCLE 5
+Wed Jul 6 22:37:08 CEST 2016
+ operating system is UNIX !
+ hostname is linux8
+ SMPCPUS set: Shared-memory Parallelization with 4 CPUs.
+
+ SMP Parallelization Reference:
+ C. van Wullen, J. Comput. Chem. 32 (2011) 1195--1201
+
+ grad (linux8) : TURBOMOLE V7.1 ( 20661 ) 10 Jun 2016 at 08:56:48
+ Copyright (C) 2016 TURBOMOLE GmbH, Karlsruhe
+
+
+ 2016-07-06 22:37:08.625
+
+
+
+ g r a d - program
+
+ reinhart ahlrichs, hans horn & ansgar schaefer
+ density functional version : oliver treutler
+
+
+ quantum chemistry group
+ universitaet karlsruhe
+ germany
+
+
+
+
+
+ References:
+
+ Density Functional:
+ O. Treutler and R. Ahlrichs
+ Efficient Molecular Numerical Integration Schemes
+ J. chem. Phys. 102: 346 (1995)
+ Parallel Version:
+ Performance of parallel TURBOMOLE for Density
+ Functional Calculations
+ M. v.Arnim and R. Ahlrichs
+ J. comp. Chem. 19: 1746 (1998)
+
+
+
+
+
+ +--------------------------------------------------+
+ | Atomic coordinate, charge and isotop information |
+ +--------------------------------------------------+
+
+ atomic coordinates atom charge isotop
+ -0.10590344 -2.31892778 0.00000000 c 6.000 0
+ 0.99460306 -0.03775915 0.00000000 c 6.000 0
+ 0.99077598 -4.07010734 0.00000000 h 1.000 0
+ -2.16921147 -2.50402925 0.00000000 h 1.000 0
+ 3.05094608 0.19868814 0.00000000 h 1.000 0
+ -0.51588332 2.31259651 0.00000000 c 6.000 0
+ 0.37161170 4.41769211 0.00000000 o 8.000 0
+ -2.61693860 2.00184676 0.00000000 h 1.000 0
+
+ center of nuclear mass : 0.17253549 1.17261578 0.00000000
+ center of nuclear charge: 0.14884545 1.02344642 0.00000000
+
+ +--------------------------------------------------+
+ | basis set information |
+ +--------------------------------------------------+
+
+ we will work with the 1s 3p 5d 7f 9g ... basis set
+ ...i.e. with spherical basis functions...
+
+ type atoms prim cont basis
+ ---------------------------------------------------------------------------
+ c 3 24 14 def2-SVP [3s2p1d|7s4p1d]
+ h 4 7 5 def2-SVP [2s1p|4s1p]
+ o 1 24 14 def2-SVP [3s2p1d|7s4p1d]
+ ---------------------------------------------------------------------------
+ total: 8 124 76
+ ---------------------------------------------------------------------------
+
+ total number of primitive shells : 29
+ total number of contracted shells : 36
+ total number of cartesian basis functions : 80
+ total number of SCF-basis functions : 76
+
+
+ integral neglect threshold : 0.42E-09
+ integral storage threshold THIZE : 0.10E-04
+ integral storage threshold THIME : 5
+
+
+ symmetry group of the molecule : cs
+
+ the group has the following generators :
+ c1(z)
+ mirror plane sigma(xy)
+
+ 2 symmetry operations found
+
+ there are 2 real representations : a' a"
+
+ maximum number of shells which are related by symmetry : 1
+
+
+ mo occupation :
+ irrep mo's occupied
+ a' 56 13
+ a" 20 2
+
+ number of basis functions : 76
+ number of occupied orbitals : 15
+
+
+ number of off-diagonal lagrangians expected : 0
+ MOs are in ASCII format !
+
+
+ reading orbital data $scfmo from file mos
+ orbital characterization : scfconv=6
+ time elapsed for calculating density matrices : 0.000 sec
+
+ grad preliminaries : cpu elapsed 0.008 s
+ wall 0.009 s
+
+ ------------------
+ density functional
+ ------------------
+ Becke-3-Parameter hybrid functional: B3-LYP
+ exchange: 0.8*LDA + 0.72*B88 + 0.2*HF
+ correlation: 0.19*LDA(VWN) + 0.81*LYP
+ iterations will be done with small grid
+
+ spherical integration : Lebedev's spherical grid
+ spherical gridsize : 4
+ i.e. gridpoints : 434
+ value for diffuse not defined
+ radial integration : Chebyshev 2nd kind (scaling 3)
+ radial gridsize : 6
+ integration cells : 8
+ partition function : becke
+ partition sharpness : 3
+
+
+ <rddim> : input of entry tasksize
+ from data group '$pardft' failed !
+
+ Default values taken
+
+ <rddim> : input of entry memdiv
+ from data group '$pardft' failed !
+
+ Default values taken
+
+
+
+ and now featuring
+ the super-duper gradient ..... wow .....
+
+
+ ------------------------------------------------------------------------------
+
+ SCF ENERGY GRADIENT with respect to NUCLEAR COORDINATES
+
+ ------------------------------------------------------------------------------
+
+
+
+ ----------------------------------------
+ S+T+V CONTRIBUTIONS TO ENERGY GRADIENT
+ ----------------------------------------
+
+ 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-10
+
+
+ .... end of 1e gradient ....
+ cpu time for 1e-part of gradient : 0.01 sec
+
+
+ -----------------------------------------------
+ TWO ELECTRON CONTRIBUTIONS TO ENERGY GRADIENT
+ -----------------------------------------------
+
+ biggest 1-particle AO density matrix element is expected to be 2.1386077636
+
+ core memory to be involved in 2e-gradient :
+ symmetry shell pair data : 1
+ one and two particle density : 5202
+ derivative integrals : 8496
+ ij-primitive data : 225
+ derivative integral bound : 1998
+ totally : 15921
+
+
+ setting up bound for integral derivative estimation
+
+ increment for numerical differentiation : 0.00050000
+
+ biggest AO integral is expected to be 4.776656448
+ biggest cartesian 1st derivative AO integral is expected to be 8.648821438
+
+ 2e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-06
+ outer boundary for 2e-integral derivative neglection is 0.364407E-08
+
+
+ .... end of 2e gradient ....
+ cpu time for 2e-part of gradient : 0.02 min
+
+ Overall gridpoints after grid construction = 42403
+
+ Integrated ground state density : 30.00000154825390
+
+
+ ------------------------------------------------
+ cartesian gradient of the energy (hartree/bohr)
+ ------------------------------------------------
+
+ ATOM 1 c 2 c 3 h 4 h 5 h
+dE/dx 0.4707199D-04 -0.4458013D-04 0.5718209D-05 -0.8319095D-05 -0.9437576D-05
+dE/dy 0.6941087D-05 0.3199648D-04 0.1607857D-05 0.1269433D-04 -0.3535394D-04
+dE/dz 0.0000000D+00 0.0000000D+00 0.0000000D+00 0.0000000D+00 0.0000000D+00
+
+ ATOM 6 c 7 o 8 h
+dE/dx 0.3519653D-04 -0.5217379D-04 0.1292466D-04
+dE/dy 0.4629785D-04 -0.9677411D-04 0.2606678D-04
+dE/dz 0.0000000D+00 0.0000000D+00 0.0000000D+00
+
+ resulting FORCE (fx,fy,fz) = (-.136D-04,-.652D-05,0.000D+00)
+ resulting MOMENT (mx,my,mz) = (0.000D+00,0.000D+00,0.423D-05)
+
+
+ exx = -0.000126 eyy = -0.000331 ezz = 0.000000
+ eyz = 0.000000 exz = 0.000000 exy = -0.000233
+
+
+ **********************************************************************
+ |maximum component of gradient| : 0.96774115E-04 (atom 7 o )
+ gradient norm : 0.15230188E-03
+ **********************************************************************
+ *** cartesian gradients written onto <gradient> ***
+
+
+ --- calculation of the energy gradient finished ---
+
+
+
+ ------------------------------------------------------------------------
+ total cpu-time : 1.30 seconds
+ total wall-time : 0.40 seconds
+ ------------------------------------------------------------------------
+
+ **** grad : all done ****
+
+
+ 2016-07-06 22:37:09.024
+
+fine, there is no data group "$actual step"
+next step = relax
+ hostname is linux8
+
+ statpt (linux8) : TURBOMOLE V7.1 ( 20661 ) 10 Jun 2016 at 08:56:48
+ Copyright (C) 2016 TURBOMOLE GmbH, Karlsruhe
+
+
+ 2016-07-06 22:37:09.055
+
+
+
+ this is S T A T P T
+
+
+ hessian and coordinate update for
+ stationary point search
+
+ by barbara unterreiner, marek sierka,
+ and reinhart ahlrichs
+
+ quantum chemistry group
+ universitaet karlsruhe
+ germany
+
+
+ Keyword $statpt not found - using default options
+
+ *************** Stationary point options ******************
+ ************************************************************
+ Maximum allowed trust radius: 3.000000E-01
+ Minimum allowed trust radius: 1.000000E-03
+ Initial trust radius: 1.500000E-01
+ GDIIS used if gradient norm < 1.000000E-02
+ Number of previous steps for GDIIS: 5
+ Hessian update method: BFGS
+ *** Convergence criteria ***
+ Threshold for energy change: 1.000000E-06
+ Threshold for max displacement element: 1.000000E-03
+ Threshold for max gradient element : 1.000000E-03
+ Threshold for RMS of displacement: 5.000000E-04
+ Threshold for RMS of gradient: 5.000000E-04
+ ************************************************************
+
+ actual coordinates :
+ -0.105903437483 -2.318927782870 0.000000000000
+ 0.994603063476 -0.037759150643 0.000000000000
+ 0.990775983135 -4.070107343361 0.000000000000
+ -2.169211469316 -2.504029245681 0.000000000000
+ 3.050946076314 0.198688136237 0.000000000000
+ -0.515883323828 2.312596511589 0.000000000000
+ 0.371611703565 4.417692114454 0.000000000000
+ -2.616938595863 2.001846760274 0.000000000000
+ actual gradients :
+ 0.000047071991 0.000006941087 0.000000000000
+ -0.000044580130 0.000031996482 0.000000000000
+ 0.000005718209 0.000001607857 0.000000000000
+ -0.000008319095 0.000012694331 0.000000000000
+ -0.000009437576 -0.000035353942 0.000000000000
+ 0.000035196532 0.000046297846 0.000000000000
+ -0.000052173793 -0.000096774115 0.000000000000
+ 0.000012924656 0.000026066777 0.000000000000
+ Number of symmetry restricted degrees of freedom: 16
+ Constituted by: 2 translational degrees of freedom
+ 1 rotational degrees of freedom
+ 13 internal degrees of freedom
+
+ *************************************************************************
+ ATOM CARTESIAN COORDINATES
+ 1 c -0.10590343748343 -2.31892778286959 0.00000000000000
+ 2 c 0.99460306347600 -0.03775915064267 0.00000000000000
+ 3 h 0.99077598313483 -4.07010734336111 0.00000000000000
+ 4 h -2.16921146931618 -2.50402924568063 0.00000000000000
+ 5 h 3.05094607631435 0.19868813623703 0.00000000000000
+ 6 c -0.51588332382755 2.31259651158941 0.00000000000000
+ 7 o 0.37161170356542 4.41769211445365 0.00000000000000
+ 8 h -2.61693859586341 2.00184676027396 0.00000000000000
+ *************************************************************************
+ ATOM CARTESIAN GRADIENTS
+ 1 c 0.00004707199117 0.00000694108733 0.00000000000000
+ 2 c -0.00004458012977 0.00003199648248 0.00000000000000
+ 3 h 0.00000571820910 0.00000160785709 0.00000000000000
+ 4 h -0.00000831909519 0.00001269433113 0.00000000000000
+ 5 h -0.00000943757627 -0.00003535394184 0.00000000000000
+ 6 c 0.00003519653161 0.00004629784550 0.00000000000000
+ 7 o -0.00005217379257 -0.00009677411454 0.00000000000000
+ 8 h 0.00001292465621 0.00002606677740 0.00000000000000
+ *************************************************************************
+
+ norm of actual CARTESIAN gradient: 1.52302E-04
+ norm of actual INTERNAL gradient: 1.41270E-04
+
+ ENERGY = -191.6609178615 a.u.; # of cycle = 5
+
+ Approximate Hessian read from $hessapprox data section
+
+ Hessian updated according to BFGS formula
+ Number of zero Hessian eigenvalues: 0
+ Number of structures for GDIIS interpolation: 5
+ GDIIS step: 0.000435
+
+ Transforming internal coordinate displacements to Cartesian space
+ Iteration 1 residual norm 4.353325E-04
+ Iteration 2 residual norm 5.057351E-08
+ Iteration 3 residual norm 1.310556E-15
+ Transformation converged
+ Residual norm: 1.310556E-15 after 3 iterations
+
+ ******************************************************************
+ CONVERGENCE INFORMATION
+
+ Converged? Value Criterion
+ Energy change yes 0.0000005 0.0000010
+ RMS of displacement yes 0.0001207 0.0005000
+ RMS of gradient yes 0.0000392 0.0005000
+ MAX displacement yes 0.0002776 0.0010000
+ MAX gradient yes 0.0001080 0.0010000
+ ******************************************************************
+
+
+ ------------------------------------------------------------------------
+ total cpu-time : 0.02 seconds
+ total wall-time : 0.02 seconds
+ ------------------------------------------------------------------------
+
+ **** statpt : all done ****
+
+
+ 2016-07-06 22:37:09.070
+
+fine, there is no data group "$actual step"
+next step = dscf
+ operating system is UNIX !
+ hostname is linux8
+
+ OpenMP run-time library returned nthreads = 4
+
+ dscf (linux8) : TURBOMOLE V7.1 ( 20648 ) 9 Jun 2016 at 12:13:16
+ Copyright (C) 2016 TURBOMOLE GmbH, Karlsruhe
+
+
+ 2016-07-06 22:37:09.156
+
+
+
+ d s c f - program
+
+ idea & directorship : reinhart ahlrichs
+ program development : marco haeser
+ michael baer
+ dft version : oliver treutler
+
+
+ quantum chemistry group
+ universitaet karlsruhe
+ germany
+
+
+
+
+ References
+
+ TURBOMOLE:
+ R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and
+ C. Koelmel
+ Electronic structure calculations on workstation
+ computers: the program system TURBOMOLE
+ Chem. Phys. Lett. 162: 165 (1989)
+ Density Functional:
+ O. Treutler and R. Ahlrichs
+ Efficient Molecular Numerical Integration Schemes
+ J. Chem. Phys. 102: 346 (1995)
+ Parallel Version:
+ Performance of parallel TURBOMOLE for Density
+ Functional Calculations
+ M. v. Arnim and R. Ahlrichs
+ J. Comp. Chem. 19: 1746 (1998)
+
+
+
+
+
+ +--------------------------------------------------+
+ | Atomic coordinate, charge and isotop information |
+ +--------------------------------------------------+
+
+ atomic coordinates atom charge isotop
+ -0.10599545 -2.31889695 0.00000000 c 6.000 0
+ 0.99471100 -0.03778340 0.00000000 c 6.000 0
+ 0.99056763 -4.07015946 0.00000000 h 1.000 0
+ -2.16929801 -2.50400620 0.00000000 h 1.000 0
+ 3.05104760 0.19899678 0.00000000 h 1.000 0
+ -0.51583528 2.31262329 0.00000000 c 6.000 0
+ 0.37169370 4.41777401 0.00000000 o 8.000 0
+ -2.61689118 2.00145194 0.00000000 h 1.000 0
+
+ center of nuclear mass : 0.17256997 1.17264423 0.00000000
+ center of nuclear charge: 0.14887524 1.02347109 0.00000000
+
+ +--------------------------------------------------+
+ | basis set information |
+ +--------------------------------------------------+
+
+ we will work with the 1s 3p 5d 7f 9g ... basis set
+ ...i.e. with spherical basis functions...
+
+ type atoms prim cont basis
+ ---------------------------------------------------------------------------
+ c 3 24 14 def2-SVP [3s2p1d|7s4p1d]
+ h 4 7 5 def2-SVP [2s1p|4s1p]
+ o 1 24 14 def2-SVP [3s2p1d|7s4p1d]
+ ---------------------------------------------------------------------------
+ total: 8 124 76
+ ---------------------------------------------------------------------------
+
+ total number of primitive shells : 29
+ total number of contracted shells : 36
+ total number of cartesian basis functions : 80
+ total number of SCF-basis functions : 76
+
+
+ integral neglect threshold : 0.42E-09
+ integral storage threshold THIZE : 0.10E-04
+ integral storage threshold THIME : 5
+
+
+ symmetry group of the molecule : cs
+
+ the group has the following generators :
+ c1(z)
+ mirror plane sigma(xy)
+
+ 2 symmetry operations found
+
+ there are 2 real representations : a' a"
+
+ maximum number of shells which are related by symmetry : 1
+
+
+ mo occupation :
+ irrep mo's occupied
+ a' 56 13
+ a" 20 2
+
+ number of basis functions : 76
+ number of occupied orbitals : 15
+
+
+ automatic virtual orbital shift switched on
+ shift if e(lumo)-e(homo) < 0.10000000
+
+
+ ------------------
+ density functional
+ ------------------
+ Becke-3-Parameter hybrid functional: B3-LYP
+ exchange: 0.8*LDA + 0.72*B88 + 0.2*HF
+ correlation: 0.19*LDA(VWN) + 0.81*LYP
+ iterations will be done with small grid
+
+ spherical integration : Lebedev's spherical grid
+ spherical gridsize : 4
+ i.e. gridpoints : 434
+ value for diffuse not defined
+ radial integration : Chebyshev 2nd kind (scaling 3)
+ radial gridsize : 6
+ integration cells : 8
+ partition function : becke
+ partition sharpness : 3
+
+
+ ------------------------
+ nuclear repulsion energy : 102.711270280
+ ------------------------
+
+
+ -----------------
+ -S,T+V- integrals
+ -----------------
+
+ 1e-integrals will be neglected if expon. factor < 0.417745E-10
+
+ Difference densities algorithm switched on.
+ The maximal number of linear combinations of
+ difference densities is 20 .
+
+ DIIS switched on: error vector is FDS-SDF
+ Max. Iterations for DIIS is : 4
+ DIIS matrix (see manual)
+ Scaling factor of diagonals : 1.200
+ threshold for scaling factor : 0.000
+
+ scf convergence criterion : increment of total energy < .1000000D-05
+ and increment of one-electron energy < .1000000D-02
+
+ MOs are in ASCII format !
+
+
+ reading orbital data $scfmo from file mos
+ orbital characterization : scfconv=6
+
+ DSCF restart information will be dumped onto file mos
+
+ Overall gridpoints after grid construction = 12060
+
+ current damping : 0.700
+ ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
+ 1 -191.66092929410 -462.37661111 168.00441154 0.000D+00 0.417D-09
+ Exc = -21.130450746785 N = 30.000128967
+ max. resid. norm for Fia-block= 9.772D-05 for orbital 13a'
+ max. resid. fock norm = 2.956D-04 for orbital 47a'
+ Delta Eig. = 0.0018267896 eV
+
+ current damping : 0.700
+ ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
+ 2 -191.66092931971 -462.37728644 168.00508684 0.772D-03 0.264D-09
+ Exc = -21.130560394419 N = 30.000128971
+ Norm of current diis error: 0.43521E-03
+ max. resid. norm for Fia-block= 4.329D-05 for orbital 13a'
+ max. resid. fock norm = 1.237D-04 for orbital 49a'
+ Delta Eig. = 0.0041630385 eV
+
+ ENERGY CONVERGED !
+
+ Big Grid
+ e2xc, e2xcold = -21.1305079476672 -21.1305079476672
+ Overall gridpoints after grid construction = 42403
+
+ current damping : 0.750
+ ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
+ 3 -191.66091792956 -462.37692802 168.00473981 0.219D-03 0.233D-09
+ Exc = -21.130496528623 N = 30.000001547
+ max. resid. norm for Fia-block= 1.969D-05 for orbital 13a'
+ max. resid. fock norm = 5.106D-05 for orbital 49a'
+
+ convergence criteria satisfied after 3 iterations
+
+
+ ------------------------------------------
+ | total energy = -191.66091792956 |
+ ------------------------------------------
+ : kinetic energy = 189.88131980393 :
+ : potential energy = -381.54223773350 :
+ : virial theorem = 1.99071486172 :
+ : wavefunction norm = 1.00000000000 :
+ ..........................................
+
+
+ orbitals $scfmo will be written to file mos
+
+ irrep 9a' 10a' 11a' 12a' 13a'
+ eigenvalues H -0.47867 -0.47335 -0.42128 -0.39327 -0.25926
+ eV -13.0254 -12.8805 -11.4636 -10.7015 -7.0549
+ occupation 2.0000 2.0000 2.0000 2.0000 2.0000
+
+ irrep 14a' 15a' 16a' 17a' 18a'
+ eigenvalues H 0.07267 0.07767 0.12461 0.14464 0.22565
+ eV 1.9776 2.1135 3.3909 3.9360 6.1402
+
+ irrep 1a" 2a" 3a" 4a" 5a"
+ eigenvalues H -0.40325 -0.29739 -0.06903 0.05017 0.45004
+ eV -10.9731 -8.0924 -1.8785 1.3653 12.2463
+ occupation 2.0000 2.0000
+
+ irrep 6a" 7a" 8a" 9a" 10a"
+ eigenvalues H 0.52424 0.57222 1.00871 1.16697 1.23344
+ eV 14.2653 15.5710 27.4485 31.7550 33.5638
+
+
+
+
+ ==============================================================================
+ electrostatic moments
+ ==============================================================================
+
+ reference point for electrostatic moments: 0.00000 0.00000 0.00000
+
+
+ nuc elec -> total
+ ------------------------------------------------------------------------------
+ charge
+ ------------------------------------------------------------------------------
+ 30.000000 -30.000000 0.000000
+
+ ------------------------------------------------------------------------------
+ dipole moment
+ ------------------------------------------------------------------------------
+ x 4.466257 -4.685586 -0.219329
+ y 30.704133 -31.882914 -1.178781
+ z 0.000000 0.000000 0.000000
+
+ | dipole moment | = 1.1990 a.u. = 3.0476 debye
+
+ ------------------------------------------------------------------------------
+ quadrupole moment
+ ------------------------------------------------------------------------------
+ xx 30.549965 -46.923962 -16.373997
+ yy 247.377095 -269.522503 -22.145408
+ zz 0.000000 -18.226301 -18.226301
+ xy 3.997862 -4.929484 -0.931622
+ xz 0.000000 0.000000 0.000000
+ yz 0.000000 0.000000 0.000000
+
+ 1/3 trace= -18.915235
+ anisotropy= 5.352903
+
+ ==============================================================================
+
+
+
+ ------------------------------------------------------------------------
+ total cpu-time : 2.02 seconds
+ total wall-time : 0.54 seconds
+ ------------------------------------------------------------------------
+
+ **** dscf : all done ****
+
+
+ 2016-07-06 22:37:09.672
+
+fine, there is no data group "$actual step"
+next step = grad
+ energy change : actual value = -0.5414E-06 threshold = 0.1000E-05
+ geom. gradient : actual value = 0.1080E-03 threshold = 0.1000E-02
+
+CONVERGENCY CRITERIA FULFILLED IN CYCLE 5
+
--
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