source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_nescfsto3gd2h.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: 5.6 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n97
7 Start Time: Sun Jan 9 18:47:12 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/sto-3g.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 Using symmetric orthogonalization.
34 n(basis): 2 0 0 0 0 1 1 1
35 Maximum orthogonalization residual = 1.24278
36 Minimum orthogonalization residual = 0.757218
37 Using guess wavefunction as starting vector
38
39 SCF::compute: energy accuracy = 1.0000000e-06
40
41 integral intermediate storage = 9867 bytes
42 integral cache = 31989893 bytes
43 nuclear repulsion energy = 0.0000000000
44
45 357 integrals
46 iter 1 energy = -126.6045249968 delta = 1.19163e+00
47 357 integrals
48 iter 2 energy = -126.6045249968 delta = 1.62158e-16
49
50 HOMO is 1 B1u = -0.543053
51
52 total scf energy = -126.6045249968
53
54 docc = [ 2 0 0 0 0 1 1 1 ]
55 nbasis = 5
56
57 Molecular formula Ne
58
59 MPQC options:
60 matrixkit = <ReplSCMatrixKit>
61 filename = basis1_nescfsto3gd2h
62 restart_file = basis1_nescfsto3gd2h.ckpt
63 restart = no
64 checkpoint = no
65 savestate = no
66 do_energy = yes
67 do_gradient = yes
68 optimize = no
69 write_pdb = no
70 print_mole = yes
71 print_timings = yes
72
73
74 SCF::compute: energy accuracy = 1.0000000e-08
75
76 integral intermediate storage = 9867 bytes
77 integral cache = 31989893 bytes
78 nuclear repulsion energy = 0.0000000000
79
80 357 integrals
81 iter 1 energy = -126.6045249968 delta = 1.19163e+00
82 357 integrals
83 iter 2 energy = -126.6045249968 delta = 0.00000e+00
84
85 HOMO is 1 B1u = -0.543053
86
87 total scf energy = -126.6045249968
88
89 SCF::compute: gradient accuracy = 1.0000000e-06
90
91 Total Gradient:
92 1 Ne 0.0000000000 0.0000000000 0.0000000000
93Value of the MolecularEnergy: -126.6045249968
94
95
96 Gradient of the MolecularEnergy:
97 1 0.0000000000
98 2 0.0000000000
99 3 0.0000000000
100
101 Function Parameters:
102 value_accuracy = 0.000000e+00 (1.000000e-08) (computed)
103 gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
104 hessian_accuracy = 0.000000e+00 (1.000000e-04)
105
106 Molecule:
107 Molecular formula: Ne
108 molecule<Molecule>: (
109 symmetry = d2h
110 unit = "angstrom"
111 { n atoms geometry }={
112 1 Ne [ 0.0000000000 0.0000000000 0.0000000000]
113 }
114 )
115 Atomic Masses:
116 19.99244
117
118 GaussianBasisSet:
119 nbasis = 5
120 nshell = 2
121 nprim = 6
122 name = "STO-3G"
123 Natural Population Analysis:
124 n atom charge ne(S) ne(P)
125 1 Ne -0.000000 4.000000 6.000000
126
127 SCF Parameters:
128 maxiter = 40
129 density_reset_frequency = 10
130 level_shift = 0.000000
131
132 CLSCF Parameters:
133 charge = 0.0000000000
134 ndocc = 5
135 docc = [ 2 0 0 0 0 1 1 1 ]
136
137 The following keywords in "basis1_nescfsto3gd2h.in" were ignored:
138 mpqc:mole:guess_wavefunction:multiplicity
139 mpqc:mole:multiplicity
140 mpqc:mole:coor
141 mpqc:coor
142
143 CPU Wall
144mpqc: 0.08 0.10
145 NAO: 0.01 0.00
146 calc: 0.02 0.02
147 compute gradient: 0.00 0.01
148 nuc rep: 0.00 0.00
149 one electron gradient: 0.00 0.00
150 overlap gradient: 0.00 0.00
151 two electron gradient: 0.00 0.00
152 contribution: 0.00 0.00
153 start thread: 0.00 0.00
154 stop thread: 0.00 0.00
155 setup: 0.00 0.00
156 vector: 0.01 0.01
157 density: 0.00 0.00
158 evals: 0.01 0.00
159 extrap: 0.00 0.00
160 fock: 0.00 0.00
161 accum: 0.00 0.00
162 ao_gmat: 0.00 0.00
163 start thread: 0.00 0.00
164 stop thread: 0.00 0.00
165 init pmax: 0.00 0.00
166 local data: 0.00 0.00
167 setup: 0.00 0.00
168 sum: 0.00 0.00
169 symm: 0.00 0.00
170 input: 0.05 0.07
171 vector: 0.00 0.01
172 density: 0.00 0.00
173 evals: 0.00 0.00
174 extrap: 0.00 0.00
175 fock: 0.00 0.00
176 accum: 0.00 0.00
177 ao_gmat: 0.00 0.00
178 start thread: 0.00 0.00
179 stop thread: 0.00 0.00
180 init pmax: 0.00 0.00
181 local data: 0.00 0.00
182 setup: 0.00 0.00
183 sum: 0.00 0.00
184 symm: 0.00 0.00
185
186 End Time: Sun Jan 9 18:47:12 2005
187
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