source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_nescf321gd2h.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
RevLine 
[0b990d]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n111
7 Start Time: Sun Jan 9 18:49:04 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/3-21g.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): 2 0 0 0 0 1 1 1
26 Maximum orthogonalization residual = 1.24278
27 Minimum orthogonalization residual = 0.757218
28 docc = [ 2 0 0 0 0 1 1 1 ]
29 nbasis = 5
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 = 9867 bytes
38 integral cache = 31989893 bytes
39 nuclear repulsion energy = 0.0000000000
40
41 357 integrals
42 iter 1 energy = -126.6045249968 delta = 1.19163e+00
43 357 integrals
44 iter 2 energy = -126.6045249968 delta = 1.62158e-16
45
46 HOMO is 1 B1u = -0.543053
47
48 total scf energy = -126.6045249968
49
50 Projecting the guess density.
51
52 The number of electrons in the guess density = 10
53 Using symmetric orthogonalization.
54 n(basis): 3 0 0 0 0 2 2 2
55 Maximum orthogonalization residual = 1.82543
56 Minimum orthogonalization residual = 0.27203
57 The number of electrons in the projected density = 9.91288
58
59 docc = [ 2 0 0 0 0 1 1 1 ]
60 nbasis = 9
61
62 Molecular formula Ne
63
64 MPQC options:
65 matrixkit = <ReplSCMatrixKit>
66 filename = basis1_nescf321gd2h
67 restart_file = basis1_nescf321gd2h.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 = 9878 bytes
82 integral cache = 31989402 bytes
83 nuclear repulsion energy = 0.0000000000
84
85 2025 integrals
86 iter 1 energy = -127.6682163281 delta = 4.83847e-01
87 2025 integrals
88 iter 2 energy = -127.7862463689 delta = 7.52735e-02
89 2025 integrals
90 iter 3 energy = -127.8036821020 delta = 2.28040e-02
91 2025 integrals
92 iter 4 energy = -127.8038234987 delta = 1.99144e-03
93 2025 integrals
94 iter 5 energy = -127.8038245282 delta = 1.83959e-04
95 2025 integrals
96 iter 6 energy = -127.8038245282 delta = 3.73037e-07
97
98 HOMO is 1 B1u = -0.790342
99 LUMO is 2 B1u = 2.687263
100
101 total scf energy = -127.8038245282
102
103 SCF::compute: gradient accuracy = 1.0000000e-06
104
105 Total Gradient:
106 1 Ne 0.0000000000 0.0000000000 0.0000000000
107Value of the MolecularEnergy: -127.8038245282
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 = 1.477696e-09 (1.000000e-08) (computed)
117 gradient_accuracy = 1.477696e-07 (1.000000e-06) (computed)
118 hessian_accuracy = 0.000000e+00 (1.000000e-04)
119
120 Molecule:
121 Molecular formula: Ne
122 molecule<Molecule>: (
123 symmetry = d2h
124 unit = "angstrom"
125 { n atoms geometry }={
126 1 Ne [ 0.0000000000 0.0000000000 0.0000000000]
127 }
128 )
129 Atomic Masses:
130 19.99244
131
132 GaussianBasisSet:
133 nbasis = 9
134 nshell = 3
135 nprim = 6
136 name = "3-21G"
137 Natural Population Analysis:
138 n atom charge ne(S) ne(P)
139 1 Ne -0.000000 4.000000 6.000000
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 = 5
149 docc = [ 2 0 0 0 0 1 1 1 ]
150
151 The following keywords in "basis1_nescf321gd2h.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: 0.12 0.13
159 NAO: 0.00 0.01
160 calc: 0.04 0.04
161 compute gradient: 0.01 0.01
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: 0.01 0.00
166 contribution: 0.00 0.00
167 start thread: 0.00 0.00
168 stop thread: 0.00 0.00
169 setup: 0.01 0.00
170 vector: 0.03 0.03
171 density: 0.00 0.00
172 evals: 0.00 0.00
173 extrap: 0.00 0.01
174 fock: 0.03 0.02
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: 0.01 0.01
182 sum: 0.00 0.00
183 symm: 0.02 0.01
184 input: 0.08 0.09
185 vector: 0.02 0.01
186 density: 0.00 0.00
187 evals: 0.00 0.00
188 extrap: 0.00 0.00
189 fock: 0.00 0.01
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 18:49:04 2005
201
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