source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_arscfaugccpv5zd2h.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: 6.6 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@n94
7 Start Time: Sun Jan 9 18:47:44 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 Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pv5z.kv.
18 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
19
20 CLSCF::init: total charge = 0
21
22 Starting from core Hamiltonian guess
23
24 Using symmetric orthogonalization.
25 n(basis): 3 0 0 0 0 2 2 2
26 Maximum orthogonalization residual = 1.42798
27 Minimum orthogonalization residual = 0.585393
28 docc = [ 3 0 0 0 0 2 2 2 ]
29 nbasis = 9
30
31 CLSCF::init: total charge = 0
32
33 Projecting guess wavefunction into the present basis set
34
35 SCF::compute: energy accuracy = 1.0000000e-06
36
37 integral intermediate storage = 12398 bytes
38 integral cache = 31986882 bytes
39 nuclear repulsion energy = 0.0000000000
40
41 2025 integrals
42 iter 1 energy = -521.2228808490 delta = 9.96897e-01
43 2025 integrals
44 iter 2 energy = -521.2228808490 delta = 3.54601e-16
45
46 HOMO is 2 B2u = -0.495941
47
48 total scf energy = -521.2228808490
49
50 Projecting the guess density.
51
52 The number of electrons in the guess density = 18
53 Using symmetric orthogonalization.
54 n(basis): 27 11 11 11 8 21 21 21
55 Maximum orthogonalization residual = 4.40263
56 Minimum orthogonalization residual = 4.60185e-05
57 The number of electrons in the projected density = 17.9949
58
59 docc = [ 3 0 0 0 0 2 2 2 ]
60 nbasis = 131
61
62 Molecular formula Ar
63
64 MPQC options:
65 matrixkit = <ReplSCMatrixKit>
66 filename = basis2_arscfaugccpv5zd2h
67 restart_file = basis2_arscfaugccpv5zd2h.ckpt
68 restart = no
69 checkpoint = no
70 savestate = no
71 do_energy = yes
72 do_gradient = yes
73 optimize = no
74 write_pdb = no
75 print_mole = yes
76 print_timings = yes
77
78
79 SCF::compute: energy accuracy = 1.0000000e-08
80
81 integral intermediate storage = 14558431 bytes
82 integral cache = 17303233 bytes
83 nuclear repulsion energy = 0.0000000000
84
85 5815598 integrals
86 iter 1 energy = -525.7411017623 delta = 1.11703e+00
87 5818865 integrals
88 iter 2 energy = -526.8082089475 delta = 1.10054e+00
89 5818865 integrals
90 iter 3 energy = -526.8170082479 delta = 2.94455e-03
91 5843354 integrals
92 iter 4 energy = -526.8173209160 delta = 1.15654e-03
93 5843354 integrals
94 iter 5 energy = -526.8173458398 delta = 1.17746e-04
95 5843354 integrals
96 iter 6 energy = -526.8173472853 delta = 4.13880e-05
97 5843354 integrals
98 iter 7 energy = -526.8173473012 delta = 5.09120e-06
99 5843354 integrals
100 iter 8 energy = -526.8173473015 delta = 5.19846e-07
101 5860434 integrals
102 iter 9 energy = -526.8173473015 delta = 6.71057e-08
103
104 HOMO is 2 B3u = -0.591031
105 LUMO is 3 B1u = 0.098253
106
107 total scf energy = -526.8173473015
108
109 SCF::compute: gradient accuracy = 1.0000000e-06
110
111 Total Gradient:
112 1 Ar 0.0000000000 0.0000000000 0.0000000000
113Value of the MolecularEnergy: -526.8173473015
114
115
116 Gradient of the MolecularEnergy:
117 1 0.0000000000
118 2 0.0000000000
119 3 0.0000000000
120
121 Function Parameters:
122 value_accuracy = 4.203167e-09 (1.000000e-08) (computed)
123 gradient_accuracy = 4.203167e-07 (1.000000e-06) (computed)
124 hessian_accuracy = 0.000000e+00 (1.000000e-04)
125
126 Molecule:
127 Molecular formula: Ar
128 molecule<Molecule>: (
129 symmetry = d2h
130 unit = "angstrom"
131 { n atoms geometry }={
132 1 Ar [ 0.0000000000 0.0000000000 0.0000000000]
133 }
134 )
135 Atomic Masses:
136 39.96238
137
138 GaussianBasisSet:
139 nbasis = 131
140 nshell = 26
141 nprim = 48
142 name = "aug-cc-pV5Z"
143 Natural Population Analysis:
144 n atom charge ne(S) ne(P) ne(D) ne(F) ne(G) ne(H)
145 1 Ar 0.000000 6.000000 12.000000 0.000000 0.000000 0.000000 0.000000
146
147 SCF Parameters:
148 maxiter = 40
149 density_reset_frequency = 10
150 level_shift = 0.000000
151
152 CLSCF Parameters:
153 charge = 0.0000000000
154 ndocc = 9
155 docc = [ 3 0 0 0 0 2 2 2 ]
156
157 The following keywords in "basis2_arscfaugccpv5zd2h.in" were ignored:
158 mpqc:mole:guess_wavefunction:multiplicity
159 mpqc:mole:multiplicity
160 mpqc:mole:coor
161 mpqc:coor
162
163 CPU Wall
164mpqc: 48.68 48.70
165 NAO: 1.14 1.14
166 calc: 45.57 45.57
167 compute gradient: 7.43 7.43
168 nuc rep: 0.00 0.00
169 one electron gradient: 0.51 0.50
170 overlap gradient: 0.50 0.50
171 two electron gradient: 6.42 6.42
172 contribution: 0.04 0.04
173 start thread: 0.03 0.03
174 stop thread: 0.00 0.00
175 setup: 6.38 6.38
176 vector: 38.14 38.14
177 density: 0.02 0.01
178 evals: 0.01 0.02
179 extrap: 0.01 0.02
180 fock: 37.31 37.30
181 accum: 0.00 0.00
182 ao_gmat: 28.69 28.67
183 start thread: 28.68 28.67
184 stop thread: 0.00 0.00
185 init pmax: 0.00 0.00
186 local data: 0.03 0.05
187 setup: 4.02 4.01
188 sum: 0.00 0.00
189 symm: 4.06 4.06
190 input: 1.97 2.00
191 vector: 0.01 0.01
192 density: 0.00 0.00
193 evals: 0.00 0.00
194 extrap: 0.00 0.00
195 fock: 0.01 0.01
196 accum: 0.00 0.00
197 ao_gmat: 0.00 0.00
198 start thread: 0.00 0.00
199 stop thread: 0.00 0.00
200 init pmax: 0.00 0.00
201 local data: 0.00 0.00
202 setup: 0.00 0.00
203 sum: 0.00 0.00
204 symm: 0.01 0.00
205
206 End Time: Sun Jan 9 18:48:33 2005
207
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