source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_hclscfpc1c2v.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: 7.9 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@n98
7 Start Time: Sun Jan 9 18:48:38 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 1 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 0 coordinates
22 found 1 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/pc-1.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 2 2
33 Maximum orthogonalization residual = 1.70692
34 Minimum orthogonalization residual = 0.34449
35 docc = [ 5 0 2 2 ]
36 nbasis = 10
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 = 15938 bytes
45 integral cache = 31983182 bytes
46 nuclear repulsion energy = 7.1815214925
47
48 2662 integrals
49 iter 1 energy = -455.0232590066 delta = 8.54197e-01
50 2645 integrals
51 iter 2 energy = -455.1281983259 delta = 1.16645e-01
52 2662 integrals
53 iter 3 energy = -455.1328904425 delta = 2.63318e-02
54 2661 integrals
55 iter 4 energy = -455.1329545112 delta = 3.03869e-03
56 2662 integrals
57 iter 5 energy = -455.1329555818 delta = 1.87396e-04
58 2662 integrals
59 iter 6 energy = -455.1329555821 delta = 6.71550e-06
60
61 HOMO is 2 B2 = -0.424948
62 LUMO is 6 A1 = 0.419837
63
64 total scf energy = -455.1329555821
65
66 Projecting the guess density.
67
68 The number of electrons in the guess density = 18
69 Using symmetric orthogonalization.
70 n(basis): 12 1 5 5
71 Maximum orthogonalization residual = 2.99671
72 Minimum orthogonalization residual = 0.0557019
73 The number of electrons in the projected density = 17.93
74
75 docc = [ 5 0 2 2 ]
76 nbasis = 23
77
78 Molecular formula HCl
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = basis2_hclscfpc1c2v
83 restart_file = basis2_hclscfpc1c2v.ckpt
84 restart = no
85 checkpoint = no
86 savestate = no
87 do_energy = yes
88 do_gradient = yes
89 optimize = no
90 write_pdb = no
91 print_mole = yes
92 print_timings = yes
93
94
95 SCF::compute: energy accuracy = 1.0000000e-08
96
97 integral intermediate storage = 184234 bytes
98 integral cache = 31811350 bytes
99 nuclear repulsion energy = 7.1815214925
100
101 45033 integrals
102 iter 1 energy = -459.8804554655 delta = 3.49459e-01
103 45763 integrals
104 iter 2 energy = -460.0629095373 delta = 5.97554e-02
105 45352 integrals
106 iter 3 energy = -460.0715553058 delta = 1.51630e-02
107 45763 integrals
108 iter 4 energy = -460.0722665013 delta = 3.74017e-03
109 45407 integrals
110 iter 5 energy = -460.0723217632 delta = 1.02463e-03
111 45763 integrals
112 iter 6 energy = -460.0723236049 delta = 2.06432e-04
113 45763 integrals
114 iter 7 energy = -460.0723236295 delta = 1.66609e-05
115 45622 integrals
116 iter 8 energy = -460.0723236309 delta = 4.30303e-06
117 45763 integrals
118 iter 9 energy = -460.0723236311 delta = 1.08217e-06
119 45434 integrals
120 iter 10 energy = -460.0723236311 delta = 1.52412e-07
121 45763 integrals
122 iter 11 energy = -460.0723236311 delta = 4.02325e-08
123
124 HOMO is 2 B1 = -0.476517
125 LUMO is 6 A1 = 0.136594
126
127 total scf energy = -460.0723236311
128
129 SCF::compute: gradient accuracy = 1.0000000e-06
130
131 Total Gradient:
132 1 H 0.0000000000 0.0000000000 -0.0160653908
133 2 Cl 0.0000000000 0.0000000000 0.0160653908
134Value of the MolecularEnergy: -460.0723236311
135
136
137 Gradient of the MolecularEnergy:
138 1 -0.0160653908
139
140 Function Parameters:
141 value_accuracy = 7.422883e-09 (1.000000e-08) (computed)
142 gradient_accuracy = 7.422883e-07 (1.000000e-06) (computed)
143 hessian_accuracy = 0.000000e+00 (1.000000e-04)
144
145 Molecular Coordinates:
146 IntMolecularCoor Parameters:
147 update_bmat = no
148 scale_bonds = 1.0000000000
149 scale_bends = 1.0000000000
150 scale_tors = 1.0000000000
151 scale_outs = 1.0000000000
152 symmetry_tolerance = 1.000000e-05
153 simple_tolerance = 1.000000e-03
154 coordinate_tolerance = 1.000000e-07
155 have_fixed_values = 0
156 max_update_steps = 100
157 max_update_disp = 0.500000
158 have_fixed_values = 0
159
160 Molecular formula: HCl
161 molecule<Molecule>: (
162 symmetry = c2v
163 unit = "angstrom"
164 { n atoms geometry }={
165 1 H [ 0.0000000000 0.0000000000 0.6263305932]
166 2 Cl [ 0.0000000000 0.0000000000 -0.6263305932]
167 }
168 )
169 Atomic Masses:
170 1.00783 34.96885
171
172 Bonds:
173 STRE s1 1.25266 1 2 H-Cl
174
175 SymmMolecularCoor Parameters:
176 change_coordinates = no
177 transform_hessian = yes
178 max_kappa2 = 10.000000
179
180 GaussianBasisSet:
181 nbasis = 23
182 nshell = 11
183 nprim = 43
184 name = "pc-1"
185 Natural Population Analysis:
186 n atom charge ne(S) ne(P) ne(D)
187 1 H 0.285155 0.708347 0.006498
188 2 Cl -0.285155 5.879779 11.393932 0.011444
189
190 SCF Parameters:
191 maxiter = 40
192 density_reset_frequency = 10
193 level_shift = 0.000000
194
195 CLSCF Parameters:
196 charge = 0.0000000000
197 ndocc = 9
198 docc = [ 5 0 2 2 ]
199
200 The following keywords in "basis2_hclscfpc1c2v.in" were ignored:
201 mpqc:mole:guess_wavefunction:multiplicity
202 mpqc:mole:multiplicity
203
204 CPU Wall
205mpqc: 0.77 0.77
206 NAO: 0.02 0.01
207 calc: 0.65 0.66
208 compute gradient: 0.26 0.27
209 nuc rep: 0.00 0.00
210 one electron gradient: 0.01 0.01
211 overlap gradient: 0.00 0.00
212 two electron gradient: 0.25 0.25
213 contribution: 0.14 0.14
214 start thread: 0.14 0.14
215 stop thread: 0.00 0.00
216 setup: 0.11 0.11
217 vector: 0.39 0.39
218 density: 0.01 0.00
219 evals: 0.00 0.01
220 extrap: 0.02 0.01
221 fock: 0.34 0.35
222 accum: 0.00 0.00
223 ao_gmat: 0.30 0.31
224 start thread: 0.30 0.31
225 stop thread: 0.00 0.00
226 init pmax: 0.00 0.00
227 local data: 0.00 0.00
228 setup: 0.02 0.02
229 sum: 0.00 0.00
230 symm: 0.02 0.02
231 input: 0.10 0.09
232 vector: 0.03 0.02
233 density: 0.00 0.00
234 evals: 0.00 0.00
235 extrap: 0.01 0.00
236 fock: 0.01 0.01
237 accum: 0.00 0.00
238 ao_gmat: 0.00 0.00
239 start thread: 0.00 0.00
240 stop thread: 0.00 0.00
241 init pmax: 0.00 0.00
242 local data: 0.00 0.00
243 setup: 0.01 0.00
244 sum: 0.00 0.00
245 symm: 0.00 0.00
246
247 End Time: Sun Jan 9 18:48:39 2005
248
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