source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_hescfaugccpvqzd2h.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: 6.3 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@n100
7 Start Time: Sun Jan 9 18:47:01 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-pvqz.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): 11 3 3 3 2 8 8 8
55 Maximum orthogonalization residual = 3.01203
56 Minimum orthogonalization residual = 0.0314085
57 The number of electrons in the projected density = 1.99929
58
59 docc = [ 1 0 0 0 0 0 0 0 ]
60 nbasis = 46
61
62 Molecular formula He
63
64 MPQC options:
65 matrixkit = <ReplSCMatrixKit>
66 filename = basis1_hescfaugccpvqzd2h
67 restart_file = basis1_hescfaugccpvqzd2h.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 = 632057 bytes
82 integral cache = 31350647 bytes
83 nuclear repulsion energy = 0.0000000000
84
85 38526 integrals
86 iter 1 energy = -2.8459391185 delta = 2.13206e-02
87 38526 integrals
88 iter 2 energy = -2.8611708360 delta = 3.24597e-03
89 37718 integrals
90 iter 3 energy = -2.8615119179 delta = 8.36694e-04
91 38905 integrals
92 iter 4 energy = -2.8615219876 delta = 1.87539e-04
93 38905 integrals
94 iter 5 energy = -2.8615219954 delta = 4.18430e-06
95 38430 integrals
96 iter 6 energy = -2.8615219956 delta = 7.30180e-07
97 38905 integrals
98 iter 7 energy = -2.8615219956 delta = 4.14939e-08
99
100 HOMO is 1 Ag = -0.917932
101 LUMO is 2 Ag = 0.098748
102
103 total scf energy = -2.8615219956
104
105 SCF::compute: gradient accuracy = 1.0000000e-06
106
107 Total Gradient:
108 1 He 0.0000000000 0.0000000000 0.0000000000
109Value of the MolecularEnergy: -2.8615219956
110
111
112 Gradient of the MolecularEnergy:
113 1 0.0000000000
114 2 0.0000000000
115 3 0.0000000000
116
117 Function Parameters:
118 value_accuracy = 2.292003e-11 (1.000000e-08) (computed)
119 gradient_accuracy = 2.292003e-09 (1.000000e-06) (computed)
120 hessian_accuracy = 0.000000e+00 (1.000000e-04)
121
122 Molecule:
123 Molecular formula: He
124 molecule<Molecule>: (
125 symmetry = d2h
126 unit = "angstrom"
127 { n atoms geometry }={
128 1 He [ 0.0000000000 0.0000000000 0.0000000000]
129 }
130 )
131 Atomic Masses:
132 4.00260
133
134 GaussianBasisSet:
135 nbasis = 46
136 nshell = 14
137 nprim = 17
138 name = "aug-cc-pVQZ"
139 Natural Population Analysis:
140 n atom charge ne(S) ne(P) ne(D) ne(F)
141 1 He 0.000000 2.000000 0.000000 0.000000 0.000000
142
143 SCF Parameters:
144 maxiter = 40
145 density_reset_frequency = 10
146 level_shift = 0.000000
147
148 CLSCF Parameters:
149 charge = 0.0000000000
150 ndocc = 1
151 docc = [ 1 0 0 0 0 0 0 0 ]
152
153 The following keywords in "basis1_hescfaugccpvqzd2h.in" were ignored:
154 mpqc:mole:guess_wavefunction:multiplicity
155 mpqc:mole:multiplicity
156 mpqc:mole:coor
157 mpqc:coor
158
159 CPU Wall
160mpqc: 0.62 0.64
161 NAO: 0.06 0.05
162 calc: 0.43 0.43
163 compute gradient: 0.12 0.12
164 nuc rep: 0.00 0.00
165 one electron gradient: 0.02 0.02
166 overlap gradient: 0.02 0.02
167 two electron gradient: 0.08 0.08
168 contribution: 0.00 0.00
169 start thread: 0.00 0.00
170 stop thread: 0.00 0.00
171 setup: 0.08 0.08
172 vector: 0.31 0.31
173 density: 0.00 0.00
174 evals: 0.01 0.01
175 extrap: 0.01 0.01
176 fock: 0.28 0.28
177 accum: 0.00 0.00
178 ao_gmat: 0.06 0.05
179 start thread: 0.06 0.05
180 stop thread: 0.00 0.00
181 init pmax: 0.00 0.00
182 local data: 0.00 0.00
183 setup: 0.10 0.10
184 sum: 0.00 0.00
185 symm: 0.10 0.11
186 input: 0.13 0.16
187 vector: 0.00 0.00
188 density: 0.00 0.00
189 evals: 0.00 0.00
190 extrap: 0.00 0.00
191 fock: 0.00 0.00
192 accum: 0.00 0.00
193 ao_gmat: 0.00 0.00
194 start thread: 0.00 0.00
195 stop thread: 0.00 0.00
196 init pmax: 0.00 0.00
197 local data: 0.00 0.00
198 setup: 0.00 0.00
199 sum: 0.00 0.00
200 symm: 0.00 0.00
201
202 End Time: Sun Jan 9 18:47:02 2005
203
Note: See TracBrowser for help on using the repository browser.