source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm1_c2h2scfsto3gci.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: 8.0 KB
RevLine 
[0b990d]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.1.0-alpha-gcc3
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@aros.ca.sandia.gov
7 Start Time: Sat Apr 6 14:16:26 2002
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 2).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 2
13 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
14
15 IntCoorGen: generated 8 coordinates.
16 Forming optimization coordinates:
17 SymmMolecularCoor::form_variable_coordinates()
18 expected 6 coordinates
19 found 2 variable coordinates
20 found 0 constant coordinates
21 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23
24 CLSCF::init: total charge = 0
25
26 Starting from core Hamiltonian guess
27
28 Using symmetric orthogonalization.
29 n(SO): 6 6
30 Maximum orthogonalization residual = 2.07122
31 Minimum orthogonalization residual = 0.115954
32 docc = [ 3 4 ]
33 nbasis = 12
34
35 CLSCF::init: total charge = 0
36
37 Using symmetric orthogonalization.
38 n(SO): 6 6
39 Maximum orthogonalization residual = 2.07122
40 Minimum orthogonalization residual = 0.115954
41 Using guess wavefunction as starting vector
42
43 SCF::compute: energy accuracy = 1.0000000e-06
44
45 integral intermediate storage = 52090 bytes
46 integral cache = 31946662 bytes
47 nuclear repulsion energy = 25.3653876497
48
49 2503 integrals
50 iter 1 energy = -75.7984057530 delta = 4.66360e-01
51 2552 integrals
52 iter 2 energy = -75.8545168491 delta = 5.32176e-02
53 2501 integrals
54 iter 3 energy = -75.8559619467 delta = 1.03700e-02
55 2557 integrals
56 iter 4 energy = -75.8559903565 delta = 1.63522e-03
57 2558 integrals
58 iter 5 energy = -75.8559904608 delta = 9.35105e-05
59 2559 integrals
60 iter 6 energy = -75.8559904689 delta = 4.30256e-06
61
62 HOMO is 4 Au = -0.366169
63 LUMO is 4 Ag = 0.414674
64
65 total scf energy = -75.8559904689
66
67 docc = [ 3 4 ]
68 nbasis = 12
69
70 Molecular formula C2H2
71
72 MPQC options:
73 matrixkit = <ReplSCMatrixKit>
74 filename = symm1_c2h2scfsto3gci
75 restart_file = symm1_c2h2scfsto3gci.ckpt
76 restart = no
77 checkpoint = no
78 savestate = no
79 do_energy = yes
80 do_gradient = yes
81 optimize = no
82 write_pdb = no
83 print_mole = yes
84 print_timings = yes
85
86 SCF::compute: energy accuracy = 1.0000000e-08
87
88 integral intermediate storage = 52090 bytes
89 integral cache = 31946662 bytes
90 nuclear repulsion energy = 25.3653876497
91
92 2503 integrals
93 iter 1 energy = -75.8560168042 delta = 4.64969e-01
94 2559 integrals
95 iter 2 energy = -75.8559904673 delta = 6.66755e-06
96 2537 integrals
97 iter 3 energy = -75.8559904683 delta = 2.98805e-06
98 2501 integrals
99 iter 4 energy = -75.8559904681 delta = 1.28983e-06
100 2559 integrals
101 iter 5 energy = -75.8559904688 delta = 6.36805e-07
102 2551 integrals
103 iter 6 energy = -75.8559904689 delta = 1.76247e-06
104
105 HOMO is 4 Au = -0.366169
106 LUMO is 4 Ag = 0.414674
107
108 total scf energy = -75.8559904689
109
110 SCF::compute: gradient accuracy = 1.0000000e-06
111
112 Total Gradient:
113 1 H 0.0000000000 -0.0000000000 0.0047611740
114 2 C -0.0000000000 -0.0000000000 -0.0320248751
115 3 C 0.0000000000 0.0000000000 0.0320248751
116 4 H -0.0000000000 0.0000000000 -0.0047611740
117
118 Value of the MolecularEnergy: -75.8559904689
119
120
121 Gradient of the MolecularEnergy:
122 1 -0.0240395219
123 2 -0.0145171740
124
125 Function Parameters:
126 value_accuracy = 6.978281e-10 (1.000000e-08) (computed)
127 gradient_accuracy = 6.978281e-08 (1.000000e-06) (computed)
128 hessian_accuracy = 0.000000e+00 (1.000000e-04)
129
130 Molecular Coordinates:
131 IntMolecularCoor Parameters:
132 update_bmat = no
133 scale_bonds = 1.0000000000
134 scale_bends = 1.0000000000
135 scale_tors = 1.0000000000
136 scale_outs = 1.0000000000
137 symmetry_tolerance = 1.000000e-05
138 simple_tolerance = 1.000000e-03
139 coordinate_tolerance = 1.000000e-07
140 have_fixed_values = 0
141 max_update_steps = 100
142 max_update_disp = 0.500000
143 have_fixed_values = 0
144
145 Molecular formula: C2H2
146 molecule<Molecule>: (
147 symmetry = ci
148 unit = "angstrom"
149 { n atoms geometry }={
150 1 H [ 0.0000000000 0.0000000000 1.6500000000]
151 2 C [ 0.0000000000 0.0000000000 0.5800000000]
152 3 C [ 0.0000000000 0.0000000000 -0.5800000000]
153 4 H [ 0.0000000000 0.0000000000 -1.6500000000]
154 }
155 )
156 Atomic Masses:
157 1.00783 12.00000 12.00000 1.00783
158
159 Bonds:
160 STRE s1 1.07000 1 2 H-C
161 STRE s2 1.16000 2 3 C-C
162 STRE s3 1.07000 3 4 C-H
163 Bends:
164 LINIP b1 0.00000 1 2 3 H-C-C
165 LINOP b2 0.00000 1 2 3 H-C-C
166 LINIP b3 0.00000 2 3 4 C-C-H
167 LINOP b4 0.00000 2 3 4 C-C-H
168 Torsions:
169 STOR st1 -0.00000 1 2 3 4 H-C-C-H
170
171 SymmMolecularCoor Parameters:
172 change_coordinates = no
173 transform_hessian = yes
174 max_kappa2 = 10.000000
175
176 GaussianBasisSet:
177 nbasis = 12
178 nshell = 6
179 nprim = 18
180 name = "STO-3G"
181 Natural Population Analysis:
182 n atom charge ne(S) ne(P)
183 1 H 0.078588 0.921412
184 2 C -0.078588 3.072702 3.005887
185 3 C -0.078588 3.072702 3.005887
186 4 H 0.078588 0.921412
187
188 SCF Parameters:
189 maxiter = 40
190 density_reset_frequency = 10
191 level_shift = 0.000000
192
193 CLSCF Parameters:
194 charge = 0.0000000000
195 ndocc = 7
196 docc = [ 3 4 ]
197
198 The following keywords in "symm1_c2h2scfsto3gci.in" were ignored:
199 mpqc:mole:guess_wavefunction:multiplicity
200 mpqc:mole:multiplicity
201
202 CPU Wall
203mpqc: 0.34 0.36
204 NAO: 0.01 0.01
205 calc: 0.15 0.15
206 compute gradient: 0.09 0.10
207 nuc rep: 0.00 0.00
208 one electron gradient: 0.02 0.01
209 overlap gradient: 0.00 0.00
210 two electron gradient: 0.07 0.08
211 contribution: 0.02 0.03
212 start thread: 0.02 0.02
213 stop thread: 0.00 0.00
214 setup: 0.05 0.06
215 vector: 0.06 0.05
216 density: 0.01 0.00
217 evals: 0.00 0.00
218 extrap: 0.00 0.00
219 fock: 0.03 0.02
220 accum: 0.00 0.00
221 ao_gmat: 0.01 0.01
222 start thread: 0.01 0.01
223 stop thread: 0.00 0.00
224 init pmax: 0.00 0.00
225 local data: 0.01 0.00
226 setup: 0.00 0.00
227 sum: 0.00 0.00
228 symm: 0.01 0.01
229 input: 0.17 0.19
230 vector: 0.03 0.05
231 density: 0.00 0.00
232 evals: 0.00 0.00
233 extrap: 0.00 0.00
234 fock: 0.02 0.03
235 accum: 0.00 0.00
236 ao_gmat: 0.02 0.01
237 start thread: 0.01 0.01
238 stop thread: 0.00 0.00
239 init pmax: 0.00 0.00
240 local data: 0.00 0.00
241 setup: 0.00 0.00
242 sum: 0.00 0.00
243 symm: 0.00 0.01
244
245 End Time: Sat Apr 6 14:16:26 2002
246
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