source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_hescf6311gsd2h.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: 6.1 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@n100
7 Start Time: Sun Jan 9 18:46:59 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/6-311gS.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): 1 0 0 0 0 0 0 0
26 Maximum orthogonalization residual = 1
27 Minimum orthogonalization residual = 1
28 docc = [ 1 0 0 0 0 0 0 0 ]
29 nbasis = 1
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 = 585 bytes
38 integral cache = 31999399 bytes
39 nuclear repulsion energy = 0.0000000000
40
41 1 integrals
42 iter 1 energy = -2.8077839575 delta = 2.00000e+00
43 1 integrals
44 iter 2 energy = -2.8077839575 delta = 0.00000e+00
45
46 HOMO is 1 Ag = -0.876036
47
48 total scf energy = -2.8077839575
49
50 Projecting the guess density.
51
52 The number of electrons in the guess density = 2
53 Using symmetric orthogonalization.
54 n(basis): 3 0 0 0 0 0 0 0
55 Maximum orthogonalization residual = 2.19085
56 Minimum orthogonalization residual = 0.135706
57 The number of electrons in the projected density = 1.99905
58
59 docc = [ 1 0 0 0 0 0 0 0 ]
60 nbasis = 3
61
62 Molecular formula He
63
64 MPQC options:
65 matrixkit = <ReplSCMatrixKit>
66 filename = basis1_hescf6311gsd2h
67 restart_file = basis1_hescf6311gsd2h.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 = 1502 bytes
82 integral cache = 31998402 bytes
83 nuclear repulsion energy = 0.0000000000
84
85 21 integrals
86 iter 1 energy = -2.8457545724 delta = 3.50858e-01
87 21 integrals
88 iter 2 energy = -2.8596102994 delta = 8.50072e-02
89 21 integrals
90 iter 3 energy = -2.8598948639 delta = 1.41711e-02
91 21 integrals
92 iter 4 energy = -2.8598954241 delta = 6.34882e-04
93 21 integrals
94 iter 5 energy = -2.8598954246 delta = 1.82596e-05
95 21 integrals
96 iter 6 energy = -2.8598954246 delta = 1.08648e-08
97
98 HOMO is 1 Ag = -0.916871
99 LUMO is 2 Ag = 0.829434
100
101 total scf energy = -2.8598954246
102
103 SCF::compute: gradient accuracy = 1.0000000e-06
104
105 Total Gradient:
106 1 He 0.0000000000 0.0000000000 0.0000000000
107Value of the MolecularEnergy: -2.8598954246
108
109
110 Gradient of the MolecularEnergy:
111 1 0.0000000000
112 2 0.0000000000
113 3 0.0000000000
114
115 Function Parameters:
116 value_accuracy = 4.498540e-13 (1.000000e-08) (computed)
117 gradient_accuracy = 4.498540e-11 (1.000000e-06) (computed)
118 hessian_accuracy = 0.000000e+00 (1.000000e-04)
119
120 Molecule:
121 Molecular formula: He
122 molecule<Molecule>: (
123 symmetry = d2h
124 unit = "angstrom"
125 { n atoms geometry }={
126 1 He [ 0.0000000000 0.0000000000 0.0000000000]
127 }
128 )
129 Atomic Masses:
130 4.00260
131
132 GaussianBasisSet:
133 nbasis = 3
134 nshell = 3
135 nprim = 5
136 name = "6-311G*"
137 Natural Population Analysis:
138 n atom charge ne(S)
139 1 He 0.000000 2.000000
140
141 SCF Parameters:
142 maxiter = 40
143 density_reset_frequency = 10
144 level_shift = 0.000000
145
146 CLSCF Parameters:
147 charge = 0.0000000000
148 ndocc = 1
149 docc = [ 1 0 0 0 0 0 0 0 ]
150
151 The following keywords in "basis1_hescf6311gsd2h.in" were ignored:
152 mpqc:mole:guess_wavefunction:multiplicity
153 mpqc:mole:multiplicity
154 mpqc:mole:coor
155 mpqc:coor
156
157 CPU Wall
158mpqc: 0.10 0.11
159 NAO: 0.01 0.00
160 calc: 0.01 0.02
161 compute gradient: 0.00 0.00
162 nuc rep: 0.00 0.00
163 one electron gradient: 0.00 0.00
164 overlap gradient: 0.00 0.00
165 two electron gradient: 0.00 0.00
166 contribution: 0.00 0.00
167 start thread: 0.00 0.00
168 stop thread: 0.00 0.00
169 setup: 0.00 0.00
170 vector: 0.01 0.01
171 density: 0.00 0.00
172 evals: 0.00 0.00
173 extrap: 0.00 0.00
174 fock: 0.01 0.01
175 accum: 0.00 0.00
176 ao_gmat: 0.00 0.00
177 start thread: 0.00 0.00
178 stop thread: 0.00 0.00
179 init pmax: 0.00 0.00
180 local data: 0.00 0.00
181 setup: 0.00 0.00
182 sum: 0.00 0.00
183 symm: 0.01 0.00
184 input: 0.08 0.09
185 vector: 0.00 0.00
186 density: 0.00 0.00
187 evals: 0.00 0.00
188 extrap: 0.00 0.00
189 fock: 0.00 0.00
190 accum: 0.00 0.00
191 ao_gmat: 0.00 0.00
192 start thread: 0.00 0.00
193 stop thread: 0.00 0.00
194 init pmax: 0.00 0.00
195 local data: 0.00 0.00
196 setup: 0.00 0.00
197 sum: 0.00 0.00
198 symm: 0.00 0.00
199
200 End Time: Sun Jan 9 18:46:59 2005
201
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