source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_nh3scfpc4cs.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: 9.4 KB
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1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n122
7 Start Time: Sun Jan 9 18:38:06 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 9 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 6 coordinates
22 found 4 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/pc-4.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 2
33 Maximum orthogonalization residual = 2.16204
34 Minimum orthogonalization residual = 0.270539
35 docc = [ 4 1 ]
36 nbasis = 8
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 = 31978937 bytes
46 nuclear repulsion energy = 11.9274502439
47
48 802 integrals
49 iter 1 energy = -55.2019607415 delta = 5.97534e-01
50 802 integrals
51 iter 2 energy = -55.4392428450 delta = 1.84249e-01
52 802 integrals
53 iter 3 energy = -55.4516791940 delta = 4.62186e-02
54 802 integrals
55 iter 4 energy = -55.4526444791 delta = 1.64315e-02
56 802 integrals
57 iter 5 energy = -55.4526850309 delta = 3.57988e-03
58 802 integrals
59 iter 6 energy = -55.4526875619 delta = 9.97984e-04
60 802 integrals
61 iter 7 energy = -55.4526875628 delta = 1.81651e-05
62
63 HOMO is 4 A' = -0.343041
64 LUMO is 5 A' = 0.628812
65
66 total scf energy = -55.4526875628
67
68 Projecting the guess density.
69
70 The number of electrons in the guess density = 10
71 Using symmetric orthogonalization.
72 n(basis): 172 126
73 Maximum orthogonalization residual = 11.3383
74 Minimum orthogonalization residual = 1.56021e-05
75 The number of electrons in the projected density = 9.9988
76
77 docc = [ 4 1 ]
78 nbasis = 298
79
80 Molecular formula H3N
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis1_nh3scfpc4cs
85 restart_file = basis1_nh3scfpc4cs.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 = 13072898 bytes
100 integral cache = 18214286 bytes
101 nuclear repulsion energy = 11.9274502439
102
103 540986017 integrals
104 iter 1 energy = -55.9885699177 delta = 8.65604e-03
105 542876873 integrals
106 iter 2 energy = -56.2137293383 delta = 6.23751e-03
107 552053559 integrals
108 iter 3 energy = -56.2227566907 delta = 4.54042e-04
109 542240897 integrals
110 iter 4 energy = -56.2242212540 delta = 1.26829e-04
111 539516933 integrals
112 iter 5 energy = -56.2245346332 delta = 6.75739e-05
113 557090916 integrals
114 iter 6 energy = -56.2245737070 delta = 3.24930e-05
115 538587012 integrals
116 iter 7 energy = -56.2245766426 delta = 1.12895e-05
117 530785917 integrals
118 iter 8 energy = -56.2245768327 delta = 3.56643e-06
119 563262206 integrals
120 iter 9 energy = -56.2245768391 delta = 5.48094e-07
121 538366099 integrals
122 iter 10 energy = -56.2245768402 delta = 1.31210e-07
123 535690284 integrals
124 iter 11 energy = -56.2245768404 delta = 9.09696e-08
125 565795679 integrals
126 iter 12 energy = -56.2245768404 delta = 2.68200e-08
127
128 HOMO is 4 A' = -0.421231
129 LUMO is 5 A' = 0.054028
130
131 total scf energy = -56.2245768404
132
133 SCF::compute: gradient accuracy = 1.0000000e-06
134
135 Total Gradient:
136 1 N 0.0059635156 0.0082141789 0.0000000000
137 2 H -0.0096788455 -0.0034165285 0.0135970202
138 3 H -0.0096788455 -0.0034165285 -0.0135970202
139 4 H 0.0133941755 -0.0013811218 0.0000000000
140Value of the MolecularEnergy: -56.2245768404
141
142
143 Gradient of the MolecularEnergy:
144 1 0.0025051500
145 2 -0.0040017535
146 3 0.0270235012
147 4 0.0002803940
148
149 Function Parameters:
150 value_accuracy = 2.198674e-09 (1.000000e-08) (computed)
151 gradient_accuracy = 2.198674e-07 (1.000000e-06) (computed)
152 hessian_accuracy = 0.000000e+00 (1.000000e-04)
153
154 Molecular Coordinates:
155 IntMolecularCoor Parameters:
156 update_bmat = no
157 scale_bonds = 1.0000000000
158 scale_bends = 1.0000000000
159 scale_tors = 1.0000000000
160 scale_outs = 1.0000000000
161 symmetry_tolerance = 1.000000e-05
162 simple_tolerance = 1.000000e-03
163 coordinate_tolerance = 1.000000e-07
164 have_fixed_values = 0
165 max_update_steps = 100
166 max_update_disp = 0.500000
167 have_fixed_values = 0
168
169 Molecular formula: H3N
170 molecule<Molecule>: (
171 symmetry = cs
172 unit = "angstrom"
173 { n atoms geometry }={
174 1 N [ 0.0000000000 0.2523658570 0.0000000000]
175 2 H [ -0.4861505130 -0.0841219570 0.8247168660]
176 3 H [ -0.4861505130 -0.0841219570 -0.8247168660]
177 4 H [ 0.9523010250 -0.0841219570 0.0000000000]
178 }
179 )
180 Atomic Masses:
181 14.00307 1.00783 1.00783 1.00783
182
183 Bonds:
184 STRE s1 1.01475 1 2 N-H
185 STRE s2 1.01475 1 3 N-H
186 STRE s3 1.01000 1 4 N-H
187 Bends:
188 BEND b1 108.72635 2 1 3 H-N-H
189 BEND b2 109.95245 2 1 4 H-N-H
190 BEND b3 109.95245 3 1 4 H-N-H
191 Out of Plane:
192 OUT o1 54.75160 2 1 3 4 H-N-H-H
193 OUT o2 -54.75160 3 1 2 4 H-N-H-H
194 OUT o3 54.14939 4 1 2 3 H-N-H-H
195
196 SymmMolecularCoor Parameters:
197 change_coordinates = no
198 transform_hessian = yes
199 max_kappa2 = 10.000000
200
201 GaussianBasisSet:
202 nbasis = 298
203 nshell = 84
204 nprim = 117
205 name = "pc-4"
206 Natural Population Analysis:
207 n atom charge ne(S) ne(P) ne(D) ne(F) ne(G) ne(H)
208 1 N -1.050222 3.478271 4.552429 0.016020 0.001925 0.001479 0.000099
209 2 H 0.349868 0.646297 0.002748 0.000844 0.000240 0.000002
210 3 H 0.349868 0.646297 0.002748 0.000844 0.000240 0.000002
211 4 H 0.350485 0.645631 0.002775 0.000865 0.000242 0.000002
212
213 SCF Parameters:
214 maxiter = 40
215 density_reset_frequency = 10
216 level_shift = 0.000000
217
218 CLSCF Parameters:
219 charge = 0.0000000000
220 ndocc = 5
221 docc = [ 4 1 ]
222
223 The following keywords in "basis1_nh3scfpc4cs.in" were ignored:
224 mpqc:mole:guess_wavefunction:multiplicity
225 mpqc:mole:multiplicity
226
227 CPU Wall
228mpqc: 2735.12 2735.12
229 NAO: 1.63 1.63
230 calc: 2732.58 2732.55
231 compute gradient: 713.58 713.58
232 nuc rep: 0.00 0.00
233 one electron gradient: 3.36 3.36
234 overlap gradient: 0.77 0.77
235 two electron gradient: 709.45 709.45
236 contribution: 702.33 702.32
237 start thread: 702.31 702.29
238 stop thread: 0.00 0.00
239 setup: 7.12 7.12
240 vector: 2019.00 2018.97
241 density: 0.19 0.18
242 evals: 1.20 1.20
243 extrap: 0.73 0.74
244 fock: 2016.10 2016.05
245 accum: 0.00 0.00
246 ao_gmat: 2013.32 2013.30
247 start thread: 2013.32 2013.30
248 stop thread: 0.00 0.00
249 init pmax: 0.00 0.01
250 local data: 0.34 0.32
251 setup: 0.87 0.89
252 sum: 0.00 0.00
253 symm: 1.30 1.32
254 input: 0.90 0.94
255 vector: 0.02 0.02
256 density: 0.00 0.00
257 evals: 0.00 0.00
258 extrap: 0.01 0.00
259 fock: 0.01 0.01
260 accum: 0.00 0.00
261 ao_gmat: 0.00 0.00
262 start thread: 0.00 0.00
263 stop thread: 0.00 0.00
264 init pmax: 0.00 0.00
265 local data: 0.00 0.00
266 setup: 0.00 0.00
267 sum: 0.00 0.00
268 symm: 0.00 0.00
269
270 End Time: Sun Jan 9 19:23:41 2005
271
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