Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_levmar
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
| Line | |
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| 1 |
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| 2 | test_basis: 3-21G
|
|---|
| 3 | test_method: scf
|
|---|
| 4 | test_calc: opt
|
|---|
| 5 | transition_state: yes
|
|---|
| 6 | test_molecule: az2 az3
|
|---|
| 7 | test_molecule_symmetry: c1 c1
|
|---|
| 8 | test_molecule_followed: azc2 azc3
|
|---|
| 9 |
|
|---|
| 10 | restart: no
|
|---|
| 11 | checkpoint: no
|
|---|
| 12 |
|
|---|
| 13 | label: transition state optimization test series
|
|---|
| 14 |
|
|---|
| 15 | az2:
|
|---|
| 16 | N 0.5160760260 0.0451973481 -0.9561419416
|
|---|
| 17 | H -0.1954758865 0.1783994191 -1.6584536141
|
|---|
| 18 | C 0.0309525092 -0.6952693249 0.2544556467
|
|---|
| 19 | C -0.0645651947 0.7712130170 0.6082299607
|
|---|
| 20 | H 0.8537403740 1.0485741465 -0.3202019149
|
|---|
| 21 | H -0.8881649304 -1.2248905629 0.0829489840
|
|---|
| 22 | H 0.7953075079 -1.2835341809 0.7191814995
|
|---|
| 23 | H -1.0478704057 1.1603101379 0.3586855646
|
|---|
| 24 |
|
|---|
| 25 | azc2:
|
|---|
| 26 | 1.0 STRE 1 5
|
|---|
| 27 | + -1.0 STRE 4 5
|
|---|
| 28 |
|
|---|
| 29 | az3:
|
|---|
| 30 | N -0.3539540109 0.0396886929 -1.0611273541
|
|---|
| 31 | H 0.3226775218 0.0469519210 -1.8057741733
|
|---|
| 32 | C 0.1322819144 -0.6605605520 0.1165276308
|
|---|
| 33 | C -0.1177861461 1.1850778836 -0.0983339144
|
|---|
| 34 | H 0.6125207853 0.4301564331 0.7468703484
|
|---|
| 35 | H -0.6210301987 -1.1413729505 0.7024033560
|
|---|
| 36 | H 1.0763532368 -1.1648156964 0.0276286716
|
|---|
| 37 | H -1.0510631026 1.2648742683 0.4605096201
|
|---|
| 38 |
|
|---|
| 39 | azc3:
|
|---|
| 40 | 1.0 STRE 3 5
|
|---|
| 41 | + -1.0 STRE 4 5
|
|---|
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