source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_h2sscf431gc2v.out

Candidate_v1.7.1 stable v1.7.1
Last change on this file was 860145, checked in by Frederik Heber <heber@…>, 9 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 8.2 KB
RevLine 
[0b990d]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n93
7 Start Time: Sun Jan 9 18:47:47 2005
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 1).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 1
13
14 Using IntegralV3 by default for molecular integrals evaluation
15
16 Reading file /home/cljanss/src/SC/lib/atominfo.kv.
17
18 IntCoorGen: generated 3 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 3 coordinates
22 found 2 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/4-31g.kv.
25 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
26
27 CLSCF::init: total charge = 0
28
29 Starting from core Hamiltonian guess
30
31 Using symmetric orthogonalization.
32 n(basis): 6 0 3 2
33 Maximum orthogonalization residual = 1.85534
34 Minimum orthogonalization residual = 0.317269
35 docc = [ 5 0 2 2 ]
36 nbasis = 11
37
38 CLSCF::init: total charge = 0
39
40 Projecting guess wavefunction into the present basis set
41
42 SCF::compute: energy accuracy = 1.0000000e-06
43
44 integral intermediate storage = 20487 bytes
45 integral cache = 31978457 bytes
46 nuclear repulsion energy = 13.1448202884
47
48 2797 integrals
49 iter 1 energy = -394.0807044144 delta = 7.53776e-01
50 2795 integrals
51 iter 2 energy = -394.3040167919 delta = 1.64378e-01
52 2797 integrals
53 iter 3 energy = -394.3098964833 delta = 2.85771e-02
54 2796 integrals
55 iter 4 energy = -394.3101780191 delta = 7.47406e-03
56 2797 integrals
57 iter 5 energy = -394.3101840977 delta = 8.97384e-04
58 2796 integrals
59 iter 6 energy = -394.3101841923 delta = 1.51716e-04
60 2797 integrals
61 iter 7 energy = -394.3101842184 delta = 3.01669e-06
62
63 HOMO is 2 B2 = -0.277644
64 LUMO is 3 B1 = 0.498034
65
66 total scf energy = -394.3101842184
67
68 Projecting the guess density.
69
70 The number of electrons in the guess density = 18
71 Using symmetric orthogonalization.
72 n(basis): 9 0 5 3
73 Maximum orthogonalization residual = 3.24546
74 Minimum orthogonalization residual = 0.0476061
75 The number of electrons in the projected density = 17.958
76
77 docc = [ 5 0 2 2 ]
78 nbasis = 17
79
80 Molecular formula H2S
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis2_h2sscf431gc2v
85 restart_file = basis2_h2sscf431gc2v.ckpt
86 restart = no
87 checkpoint = no
88 savestate = no
89 do_energy = yes
90 do_gradient = yes
91 optimize = no
92 write_pdb = no
93 print_mole = yes
94 print_timings = yes
95
96
97 SCF::compute: energy accuracy = 1.0000000e-08
98
99 integral intermediate storage = 30332 bytes
100 integral cache = 31967220 bytes
101 nuclear repulsion energy = 13.1448202884
102
103 11284 integrals
104 iter 1 energy = -398.0050207515 delta = 4.32380e-01
105 11286 integrals
106 iter 2 energy = -398.1930390602 delta = 8.10401e-02
107 11269 integrals
108 iter 3 energy = -398.2019274354 delta = 1.70054e-02
109 11286 integrals
110 iter 4 energy = -398.2026181982 delta = 4.89955e-03
111 11281 integrals
112 iter 5 energy = -398.2026696378 delta = 1.41594e-03
113 11286 integrals
114 iter 6 energy = -398.2026702006 delta = 1.75069e-04
115 11269 integrals
116 iter 7 energy = -398.2026702118 delta = 1.80906e-05
117 11286 integrals
118 iter 8 energy = -398.2026702081 delta = 3.86729e-06
119 11282 integrals
120 iter 9 energy = -398.2026702081 delta = 1.22148e-06
121 11286 integrals
122 iter 10 energy = -398.2026702081 delta = 5.97214e-08
123
124 HOMO is 2 B2 = -0.386971
125 LUMO is 6 A1 = 0.189477
126
127 total scf energy = -398.2026702081
128
129 SCF::compute: gradient accuracy = 1.0000000e-06
130
131 Total Gradient:
132 1 S -0.0000000000 0.0000000000 -0.0286669272
133 2 H -0.0132077403 -0.0000000000 0.0143334636
134 3 H 0.0132077403 -0.0000000000 0.0143334636
135Value of the MolecularEnergy: -398.2026702081
136
137
138 Gradient of the MolecularEnergy:
139 1 -0.0273706450
140 2 -0.0053878150
141
142 Function Parameters:
143 value_accuracy = 9.757658e-09 (1.000000e-08) (computed)
144 gradient_accuracy = 9.757658e-07 (1.000000e-06) (computed)
145 hessian_accuracy = 0.000000e+00 (1.000000e-04)
146
147 Molecular Coordinates:
148 IntMolecularCoor Parameters:
149 update_bmat = no
150 scale_bonds = 1.0000000000
151 scale_bends = 1.0000000000
152 scale_tors = 1.0000000000
153 scale_outs = 1.0000000000
154 symmetry_tolerance = 1.000000e-05
155 simple_tolerance = 1.000000e-03
156 coordinate_tolerance = 1.000000e-07
157 have_fixed_values = 0
158 max_update_steps = 100
159 max_update_disp = 0.500000
160 have_fixed_values = 0
161
162 Molecular formula: H2S
163 molecule<Molecule>: (
164 symmetry = c2v
165 unit = "angstrom"
166 { n atoms geometry }={
167 1 S [ 0.0000000000 0.0000000000 0.5802901601]
168 2 H [ 0.9900398836 0.0000000000 -0.2851450800]
169 3 H [ -0.9900398836 -0.0000000000 -0.2851450800]
170 }
171 )
172 Atomic Masses:
173 31.97207 1.00783 1.00783
174
175 Bonds:
176 STRE s1 1.31497 1 2 S-H
177 STRE s2 1.31497 1 3 S-H
178 Bends:
179 BEND b1 97.68387 2 1 3 H-S-H
180
181 SymmMolecularCoor Parameters:
182 change_coordinates = no
183 transform_hessian = yes
184 max_kappa2 = 10.000000
185
186 GaussianBasisSet:
187 nbasis = 17
188 nshell = 8
189 nprim = 20
190 name = "4-31G"
191 Natural Population Analysis:
192 n atom charge ne(S) ne(P)
193 1 S -0.300632 5.724707 10.575925
194 2 H 0.150316 0.849684
195 3 H 0.150316 0.849684
196
197 SCF Parameters:
198 maxiter = 40
199 density_reset_frequency = 10
200 level_shift = 0.000000
201
202 CLSCF Parameters:
203 charge = 0.0000000000
204 ndocc = 9
205 docc = [ 5 0 2 2 ]
206
207 The following keywords in "basis2_h2sscf431gc2v.in" were ignored:
208 mpqc:mole:guess_wavefunction:multiplicity
209 mpqc:mole:multiplicity
210
211 CPU Wall
212mpqc: 0.21 0.22
213 NAO: 0.01 0.01
214 calc: 0.11 0.11
215 compute gradient: 0.05 0.04
216 nuc rep: 0.00 0.00
217 one electron gradient: 0.00 0.01
218 overlap gradient: 0.01 0.00
219 two electron gradient: 0.04 0.03
220 contribution: 0.02 0.02
221 start thread: 0.02 0.02
222 stop thread: 0.00 0.00
223 setup: 0.02 0.02
224 vector: 0.06 0.07
225 density: 0.00 0.00
226 evals: 0.00 0.00
227 extrap: 0.00 0.01
228 fock: 0.06 0.05
229 accum: 0.00 0.00
230 ao_gmat: 0.01 0.02
231 start thread: 0.01 0.02
232 stop thread: 0.00 0.00
233 init pmax: 0.00 0.00
234 local data: 0.00 0.00
235 setup: 0.00 0.01
236 sum: 0.00 0.00
237 symm: 0.05 0.01
238 input: 0.09 0.10
239 vector: 0.03 0.03
240 density: 0.00 0.00
241 evals: 0.01 0.00
242 extrap: 0.00 0.00
243 fock: 0.01 0.02
244 accum: 0.00 0.00
245 ao_gmat: 0.00 0.01
246 start thread: 0.00 0.01
247 stop thread: 0.00 0.00
248 init pmax: 0.00 0.00
249 local data: 0.00 0.00
250 setup: 0.00 0.00
251 sum: 0.00 0.00
252 symm: 0.01 0.01
253
254 End Time: Sun Jan 9 18:47:47 2005
255
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