source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_hclscfpc1augc2v.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: 8.0 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 18:48:37 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-aug.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): 18 2 8 8
71 Maximum orthogonalization residual = 4.13248
72 Minimum orthogonalization residual = 0.00388566
73 The number of electrons in the projected density = 17.9447
74
75 docc = [ 5 0 2 2 ]
76 nbasis = 36
77
78 Molecular formula HCl
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = basis2_hclscfpc1augc2v
83 restart_file = basis2_hclscfpc1augc2v.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 = 209824 bytes
98 integral cache = 31779520 bytes
99 nuclear repulsion energy = 7.1815214925
100
101 246865 integrals
102 iter 1 energy = -459.8782315952 delta = 2.29074e-01
103 251075 integrals
104 iter 2 energy = -460.0645296532 delta = 4.70076e-02
105 249439 integrals
106 iter 3 energy = -460.0739068148 delta = 1.02148e-02
107 251380 integrals
108 iter 4 energy = -460.0747862459 delta = 2.17282e-03
109 249912 integrals
110 iter 5 energy = -460.0748803803 delta = 8.26342e-04
111 248736 integrals
112 iter 6 energy = -460.0748851794 delta = 2.17463e-04
113 251380 integrals
114 iter 7 energy = -460.0748853432 delta = 3.31351e-05
115 250210 integrals
116 iter 8 energy = -460.0748853512 delta = 4.81165e-06
117 251380 integrals
118 iter 9 energy = -460.0748853523 delta = 1.82522e-06
119 250945 integrals
120 iter 10 energy = -460.0748853523 delta = 2.96154e-07
121 251380 integrals
122 iter 11 energy = -460.0748853523 delta = 6.67772e-08
123 250084 integrals
124 iter 12 energy = -460.0748853523 delta = 1.06053e-08
125
126 HOMO is 2 B1 = -0.478529
127 LUMO is 6 A1 = 0.032277
128
129 total scf energy = -460.0748853523
130
131 SCF::compute: gradient accuracy = 1.0000000e-06
132
133 Total Gradient:
134 1 H 0.0000000000 0.0000000000 -0.0170432749
135 2 Cl 0.0000000000 0.0000000000 0.0170432749
136Value of the MolecularEnergy: -460.0748853523
137
138
139 Gradient of the MolecularEnergy:
140 1 -0.0170432749
141
142 Function Parameters:
143 value_accuracy = 3.188559e-09 (1.000000e-08) (computed)
144 gradient_accuracy = 3.188559e-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: HCl
163 molecule<Molecule>: (
164 symmetry = c2v
165 unit = "angstrom"
166 { n atoms geometry }={
167 1 H [ 0.0000000000 0.0000000000 0.6263305932]
168 2 Cl [ 0.0000000000 0.0000000000 -0.6263305932]
169 }
170 )
171 Atomic Masses:
172 1.00783 34.96885
173
174 Bonds:
175 STRE s1 1.25266 1 2 H-Cl
176
177 SymmMolecularCoor Parameters:
178 change_coordinates = no
179 transform_hessian = yes
180 max_kappa2 = 10.000000
181
182 GaussianBasisSet:
183 nbasis = 36
184 nshell = 16
185 nprim = 48
186 name = "pc-1-aug"
187 Natural Population Analysis:
188 n atom charge ne(S) ne(P) ne(D)
189 1 H 0.277023 0.716314 0.006664
190 2 Cl -0.277023 5.880547 11.381176 0.015299
191
192 SCF Parameters:
193 maxiter = 40
194 density_reset_frequency = 10
195 level_shift = 0.000000
196
197 CLSCF Parameters:
198 charge = 0.0000000000
199 ndocc = 9
200 docc = [ 5 0 2 2 ]
201
202 The following keywords in "basis2_hclscfpc1augc2v.in" were ignored:
203 mpqc:mole:guess_wavefunction:multiplicity
204 mpqc:mole:multiplicity
205
206 CPU Wall
207mpqc: 1.41 1.41
208 NAO: 0.03 0.03
209 calc: 1.28 1.28
210 compute gradient: 0.51 0.51
211 nuc rep: 0.00 0.00
212 one electron gradient: 0.02 0.01
213 overlap gradient: 0.01 0.01
214 two electron gradient: 0.48 0.49
215 contribution: 0.36 0.36
216 start thread: 0.35 0.36
217 stop thread: 0.00 0.00
218 setup: 0.12 0.13
219 vector: 0.77 0.78
220 density: 0.00 0.00
221 evals: 0.00 0.01
222 extrap: 0.00 0.01
223 fock: 0.74 0.72
224 accum: 0.00 0.00
225 ao_gmat: 0.68 0.65
226 start thread: 0.68 0.64
227 stop thread: 0.00 0.00
228 init pmax: 0.00 0.00
229 local data: 0.01 0.00
230 setup: 0.04 0.03
231 sum: 0.00 0.00
232 symm: 0.01 0.04
233 input: 0.10 0.10
234 vector: 0.02 0.02
235 density: 0.00 0.00
236 evals: 0.00 0.00
237 extrap: 0.01 0.00
238 fock: 0.01 0.01
239 accum: 0.00 0.00
240 ao_gmat: 0.01 0.00
241 start thread: 0.01 0.00
242 stop thread: 0.00 0.00
243 init pmax: 0.00 0.00
244 local data: 0.00 0.00
245 setup: 0.00 0.00
246 sum: 0.00 0.00
247 symm: 0.00 0.00
248
249 End Time: Sun Jan 9 18:48:38 2005
250
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