source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_nescfaugccpv5zd2h.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@n99
7 Start Time: Sun Jan 9 18:47:19 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): 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): 26 11 11 11 8 20 20 20
55 Maximum orthogonalization residual = 3.91927
56 Minimum orthogonalization residual = 0.00164994
57 The number of electrons in the projected density = 9.99685
58
59 docc = [ 2 0 0 0 0 1 1 1 ]
60 nbasis = 127
61
62 Molecular formula Ne
63
64 MPQC options:
65 matrixkit = <ReplSCMatrixKit>
66 filename = basis1_nescfaugccpv5zd2h
67 restart_file = basis1_nescfaugccpv5zd2h.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 = 13010879 bytes
82 integral cache = 18859073 bytes
83 nuclear repulsion energy = 0.0000000000
84
85 3695343 integrals
86 iter 1 energy = -127.8540881907 delta = 2.70248e-02
87 4093342 integrals
88 iter 2 energy = -128.5420501587 delta = 7.70019e-03
89 4066589 integrals
90 iter 3 energy = -128.5466020282 delta = 8.78407e-04
91 4125112 integrals
92 iter 4 energy = -128.5467611018 delta = 1.85347e-04
93 4114493 integrals
94 iter 5 energy = -128.5467827242 delta = 4.69556e-05
95 4125112 integrals
96 iter 6 energy = -128.5467855341 delta = 9.48668e-06
97 4121049 integrals
98 iter 7 energy = -128.5467855452 delta = 1.34301e-06
99 4125112 integrals
100 iter 8 energy = -128.5467855452 delta = 5.76108e-08
101 4120971 integrals
102 iter 9 energy = -128.5467855452 delta = 1.07167e-08
103
104 HOMO is 1 B1u = -0.850430
105 LUMO is 2 B2u = 0.156271
106
107 total scf energy = -128.5467855452
108
109 SCF::compute: gradient accuracy = 1.0000000e-06
110
111 Total Gradient:
112 1 Ne 0.0000000000 0.0000000000 0.0000000000
113Value of the MolecularEnergy: -128.5467855452
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 = 2.397839e-10 (1.000000e-08) (computed)
123 gradient_accuracy = 2.397839e-08 (1.000000e-06) (computed)
124 hessian_accuracy = 0.000000e+00 (1.000000e-04)
125
126 Molecule:
127 Molecular formula: Ne
128 molecule<Molecule>: (
129 symmetry = d2h
130 unit = "angstrom"
131 { n atoms geometry }={
132 1 Ne [ 0.0000000000 0.0000000000 0.0000000000]
133 }
134 )
135 Atomic Masses:
136 19.99244
137
138 GaussianBasisSet:
139 nbasis = 127
140 nshell = 26
141 nprim = 38
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 Ne -0.000000 4.000000 6.000000 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 = 5
155 docc = [ 2 0 0 0 0 1 1 1 ]
156
157 The following keywords in "basis1_nescfaugccpv5zd2h.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: 25.28 25.31
165 NAO: 1.14 1.14
166 calc: 22.21 22.24
167 compute gradient: 5.17 5.17
168 nuc rep: 0.00 0.00
169 one electron gradient: 0.50 0.50
170 overlap gradient: 0.51 0.50
171 two electron gradient: 4.16 4.16
172 contribution: 0.04 0.04
173 start thread: 0.03 0.03
174 stop thread: 0.00 0.00
175 setup: 4.12 4.12
176 vector: 17.04 17.07
177 density: 0.01 0.01
178 evals: 0.03 0.02
179 extrap: 0.02 0.02
180 fock: 16.57 16.59
181 accum: 0.00 0.00
182 ao_gmat: 7.85 7.87
183 start thread: 7.85 7.86
184 stop thread: 0.00 0.00
185 init pmax: 0.00 0.00
186 local data: 0.05 0.04
187 setup: 4.05 4.07
188 sum: 0.00 0.00
189 symm: 4.09 4.08
190 input: 1.93 1.93
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 0.00
196 accum: 0.00 0.00
197 ao_gmat: 0.01 0.00
198 start thread: 0.01 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: 0.00 0.00
205
206 End Time: Sun Jan 9 18:47:44 2005
207
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