source: ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/tchf.out@ 007aa9

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
Last change on this file since 007aa9 was 398fcd, checked in by Frederik Heber <heber@…>, 8 years ago

Converted validate subfolder into autotest suite.

  • so long only for target check0.
  • Property mode set to 100644
File size: 7.7 KB
RevLine 
[398fcd]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.1.0-alpha-gcc3
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@aros.ca.sandia.gov
7 Start Time: Sat Apr 6 14:06:49 2002
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 2).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 2
13 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
14 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
15 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
16
17 OSSSCF::init: total charge = 0
18
19 Starting from core Hamiltonian guess
20
21 Using symmetric orthogonalization.
22 n(SO): 4 0 1 2
23 Maximum orthogonalization residual = 1.94235
24 Minimum orthogonalization residual = 0.275215
25 docc = [ 2 0 0 1 ]
26 socc = [ 1 0 1 0 ]
27
28 TCSCF::init: total charge = 0
29
30 Projecting guess wavefunction into the present basis set
31
32 SCF::compute: energy accuracy = 1.0000000e-06
33
34 nuclear repulsion energy = 6.0605491858
35
36 iter 1 energy = -38.0584204789 delta = 5.64824e-01
37 iter 2 energy = -38.2864078942 delta = 1.34045e-01
38 iter 3 energy = -38.3033096719 delta = 4.41802e-02
39 iter 4 energy = -38.3054052273 delta = 2.38301e-02
40 iter 5 energy = -38.3056263274 delta = 4.79339e-03
41 iter 6 energy = -38.3056568097 delta = 1.32520e-03
42 iter 7 energy = -38.3056579824 delta = 5.29435e-04
43 iter 8 energy = -38.3056580300 delta = 7.26322e-05
44 iter 9 energy = -38.3056580347 delta = 2.56425e-05
45 iter 10 energy = -38.3056580353 delta = 8.62734e-06
46 iter 11 energy = -38.3056580353 delta = 3.01700e-06
47 iter 12 energy = -38.3056580354 delta = 1.04039e-06
48
49 HOMO is 1 B1 = 0.009164
50 LUMO is 2 B2 = 0.707125
51
52 total scf energy = -38.3056580354
53
54 Projecting the guess density.
55
56 The number of electrons in the guess density = 8
57 Using symmetric orthogonalization.
58 n(SO): 14 2 5 9
59 Maximum orthogonalization residual = 4.53967
60 Minimum orthogonalization residual = 0.0225907
61 The number of electrons in the projected density = 7.99575
62
63 docc = [ 2 0 0 1 ]
64 socc = [ 1 0 1 0 ]
65
66 Molecular formula CH2
67
68 MPQC options:
69 matrixkit = <ReplSCMatrixKit>
70 filename = methods_tchf
71 restart_file = methods_tchf.ckpt
72 restart = yes
73 checkpoint = no
74 savestate = no
75 do_energy = yes
76 do_gradient = yes
77 optimize = no
78 write_pdb = no
79 print_mole = yes
80 print_timings = yes
81
82 SCF::compute: energy accuracy = 1.0000000e-08
83
84 nuclear repulsion energy = 6.0605491858
85
86 c1 = 0.9713976 c2 = -0.2374589
87 iter 1 energy = -38.8008019222 delta = 9.43113e-02
88 c1 = 0.9684479 c2 = -0.2492162
89 iter 2 energy = -38.8939617264 delta = 2.72469e-02
90 c1 = 0.9692361 c2 = -0.2461328
91 iter 3 energy = -38.9047539454 delta = 8.34143e-03
92 c1 = 0.9722365 c2 = -0.2340002
93 iter 4 energy = -38.9073464065 delta = 3.37465e-03
94 c1 = 0.9749404 c2 = -0.2224663
95 iter 5 energy = -38.9082105024 delta = 2.35499e-03
96 c1 = 0.9780212 c2 = -0.2085057
97 iter 6 energy = -38.9086583500 delta = 3.57669e-03
98 c1 = 0.9796322 c2 = -0.2008001
99 iter 7 energy = -38.9087325401 delta = 2.24701e-03
100 c1 = 0.9799707 c2 = -0.1991419
101 iter 8 energy = -38.9087536224 delta = 7.01807e-04
102 c1 = 0.9800118 c2 = -0.1989395
103 iter 9 energy = -38.9087645324 delta = 3.90797e-04
104 c1 = 0.9800802 c2 = -0.1986021
105 iter 10 energy = -38.9087661040 delta = 1.62230e-04
106 c1 = 0.9801240 c2 = -0.1983861
107 iter 11 energy = -38.9087664421 delta = 7.96860e-05
108 c1 = 0.9801539 c2 = -0.1982382
109 iter 12 energy = -38.9087665342 delta = 5.10270e-05
110 c1 = 0.9801682 c2 = -0.1981676
111 iter 13 energy = -38.9087665616 delta = 2.61496e-05
112 c1 = 0.9801764 c2 = -0.1981266
113 iter 14 energy = -38.9087665707 delta = 1.42706e-05
114 c1 = 0.9801811 c2 = -0.1981034
115 iter 15 energy = -38.9087665737 delta = 7.70557e-06
116 c1 = 0.9801837 c2 = -0.1980907
117 iter 16 energy = -38.9087665747 delta = 4.38179e-06
118 c1 = 0.9801850 c2 = -0.1980840
119 iter 17 energy = -38.9087665750 delta = 2.40044e-06
120 c1 = 0.9801857 c2 = -0.1980809
121 iter 18 energy = -38.9087665751 delta = 1.28276e-06
122 c1 = 0.9801860 c2 = -0.1980792
123 iter 19 energy = -38.9087665751 delta = 6.41461e-07
124 c1 = 0.9801862 c2 = -0.1980782
125 iter 20 energy = -38.9087665751 delta = 3.42612e-07
126 c1 = 0.9801863 c2 = -0.1980776
127 iter 21 energy = -38.9087665751 delta = 2.00399e-07
128 c1 = 0.9801864 c2 = -0.1980772
129 iter 22 energy = -38.9087665751 delta = 1.20766e-07
130 c1 = 0.9801865 c2 = -0.1980770
131 iter 23 energy = -38.9087665751 delta = 6.58901e-08
132 c1 = 0.9801865 c2 = -0.1980769
133 iter 24 energy = -38.9087665751 delta = 3.88376e-08
134 c1 = 0.9801865 c2 = -0.1980768
135 iter 25 energy = -38.9087665751 delta = 2.31885e-08
136 c1 = 0.9801865 c2 = -0.1980768
137 iter 26 energy = -38.9087665751 delta = 1.36313e-08
138
139 HOMO is 1 B1 = 0.191470
140 LUMO is 4 A1 = 0.164297
141
142 total scf energy = -38.9087665751
143
144 SCF::compute: gradient accuracy = 1.0000000e-06
145
146 Total Gradient:
147 1 C 0.0000000000 -0.0000000000 -0.0028924782
148 2 H -0.0000000000 0.0006732439 0.0014462391
149 3 H -0.0000000000 -0.0006732439 0.0014462391
150
151 Value of the MolecularEnergy: -38.9087665751
152
153
154 Gradient of the MolecularEnergy:
155 1 0.0000000000
156 2 -0.0000000000
157 3 -0.0028924782
158 4 -0.0000000000
159 5 0.0006732439
160 6 0.0014462391
161 7 -0.0000000000
162 8 -0.0006732439
163 9 0.0014462391
164
165 Function Parameters:
166 value_accuracy = 8.191379e-09 (1.000000e-08) (computed)
167 gradient_accuracy = 8.191379e-07 (1.000000e-06) (computed)
168 hessian_accuracy = 0.000000e+00 (1.000000e-04)
169
170 Molecule:
171 Molecular formula: CH2
172 molecule<Molecule>: (
173 symmetry = c2v
174 unit = "angstrom"
175 { n atoms geometry }={
176 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
177 2 H [ -0.0000000000 0.8570000000 0.5960000000]
178 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
179 }
180 )
181 Atomic Masses:
182 12.00000 1.00783 1.00783
183
184 GaussianBasisSet:
185 nbasis = 30
186 nshell = 13
187 nprim = 24
188 name = "6-311G**"
189 SCF Parameters:
190 maxiter = 200
191 density_reset_frequency = 10
192 level_shift = 0.250000
193
194 TCSCF Parameters:
195 ndocc = 3
196 occa = 1.921531
197 occb = 0.078469
198 ci1 = 0.980187
199 ci2 = -0.198077
200 docc = [ 2 0 0 1 ]
201 socc = [ 1 0 1 0 ]
202
203 CPU Wall
204mpqc: 1.87 1.91
205 calc: 1.54 1.60
206 compute gradient: 0.28 0.29
207 nuc rep: 0.00 0.00
208 one electron gradient: 0.03 0.03
209 overlap gradient: 0.01 0.01
210 two electron gradient: 0.24 0.24
211 vector: 1.26 1.31
212 density: 0.03 0.03
213 evals: 0.03 0.05
214 extrap: 0.09 0.08
215 fock: 1.07 1.11
216 start thread: 0.26 0.26
217 stop thread: 0.00 0.03
218 input: 0.32 0.31
219 vector: 0.14 0.14
220 density: 0.00 0.01
221 evals: 0.01 0.01
222 extrap: 0.02 0.02
223 fock: 0.10 0.09
224 start thread: 0.00 0.00
225 stop thread: 0.00 0.00
226
227 End Time: Sat Apr 6 14:06:51 2002
228
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