source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_hescf631ppgd2h.out

Candidate_v1.6.1
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: 5.9 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@n70
7 Start Time: Sun Jan 9 18:48:02 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/6-31PPg.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): 2 0 0 0 0 0 0 0
55 Maximum orthogonalization residual = 1.63415
56 Minimum orthogonalization residual = 0.365852
57 The number of electrons in the projected density = 1.99688
58
59 docc = [ 1 0 0 0 0 0 0 0 ]
60 nbasis = 2
61
62 Molecular formula He
63
64 MPQC options:
65 matrixkit = <ReplSCMatrixKit>
66 filename = basis1_hescf631ppgd2h
67 restart_file = basis1_hescf631ppgd2h.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 = 987 bytes
82 integral cache = 31998965 bytes
83 nuclear repulsion energy = 0.0000000000
84
85 6 integrals
86 iter 1 energy = -2.8508170215 delta = 6.28631e-01
87 6 integrals
88 iter 2 energy = -2.8551348603 delta = 6.23660e-02
89 6 integrals
90 iter 3 energy = -2.8551604261 delta = 5.17281e-03
91 6 integrals
92 iter 4 energy = -2.8551604262 delta = 3.01184e-06
93
94 HOMO is 1 Ag = -0.914127
95 LUMO is 2 Ag = 1.399859
96
97 total scf energy = -2.8551604262
98
99 SCF::compute: gradient accuracy = 1.0000000e-06
100
101 Total Gradient:
102 1 He 0.0000000000 0.0000000000 0.0000000000
103Value of the MolecularEnergy: -2.8551604262
104
105
106 Gradient of the MolecularEnergy:
107 1 0.0000000000
108 2 0.0000000000
109 3 0.0000000000
110
111 Function Parameters:
112 value_accuracy = 4.347975e-11 (1.000000e-08) (computed)
113 gradient_accuracy = 4.347975e-09 (1.000000e-06) (computed)
114 hessian_accuracy = 0.000000e+00 (1.000000e-04)
115
116 Molecule:
117 Molecular formula: He
118 molecule<Molecule>: (
119 symmetry = d2h
120 unit = "angstrom"
121 { n atoms geometry }={
122 1 He [ 0.0000000000 0.0000000000 0.0000000000]
123 }
124 )
125 Atomic Masses:
126 4.00260
127
128 GaussianBasisSet:
129 nbasis = 2
130 nshell = 2
131 nprim = 4
132 name = "6-31++G"
133 Natural Population Analysis:
134 n atom charge ne(S)
135 1 He -0.000000 2.000000
136
137 SCF Parameters:
138 maxiter = 40
139 density_reset_frequency = 10
140 level_shift = 0.000000
141
142 CLSCF Parameters:
143 charge = 0.0000000000
144 ndocc = 1
145 docc = [ 1 0 0 0 0 0 0 0 ]
146
147 The following keywords in "basis1_hescf631ppgd2h.in" were ignored:
148 mpqc:mole:guess_wavefunction:multiplicity
149 mpqc:mole:multiplicity
150 mpqc:mole:coor
151 mpqc:coor
152
153 CPU Wall
154mpqc: 0.08 0.09
155 NAO: 0.00 0.00
156 calc: 0.02 0.01
157 compute gradient: 0.00 0.00
158 nuc rep: 0.00 0.00
159 one electron gradient: 0.00 0.00
160 overlap gradient: 0.00 0.00
161 two electron gradient: 0.00 0.00
162 contribution: 0.00 0.00
163 start thread: 0.00 0.00
164 stop thread: 0.00 0.00
165 setup: 0.00 0.00
166 vector: 0.01 0.01
167 density: 0.00 0.00
168 evals: 0.00 0.00
169 extrap: 0.00 0.00
170 fock: 0.01 0.00
171 accum: 0.00 0.00
172 ao_gmat: 0.00 0.00
173 start thread: 0.00 0.00
174 stop thread: 0.00 0.00
175 init pmax: 0.00 0.00
176 local data: 0.00 0.00
177 setup: 0.01 0.00
178 sum: 0.00 0.00
179 symm: 0.00 0.00
180 input: 0.06 0.08
181 vector: 0.00 0.00
182 density: 0.00 0.00
183 evals: 0.00 0.00
184 extrap: 0.00 0.00
185 fock: 0.00 0.00
186 accum: 0.00 0.00
187 ao_gmat: 0.00 0.00
188 start thread: 0.00 0.00
189 stop thread: 0.00 0.00
190 init pmax: 0.00 0.00
191 local data: 0.00 0.00
192 setup: 0.00 0.00
193 sum: 0.00 0.00
194 symm: 0.00 0.00
195
196 End Time: Sun Jan 9 18:48:02 2005
197
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