source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm3_ch4_c2v_scfsto3gauto.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
Line 
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: Sun Apr 7 06:10:19 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 Molecule: setting point group to c2v
15
16 IntCoorGen: generated 10 coordinates.
17 Forming optimization coordinates:
18 SymmMolecularCoor::form_variable_coordinates()
19 expected 9 coordinates
20 found 1 variable coordinates
21 found 0 constant coordinates
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
24
25 CLSCF::init: total charge = 0
26
27 Starting from core Hamiltonian guess
28
29 Using symmetric orthogonalization.
30 n(SO): 5 0 2 2
31 Maximum orthogonalization residual = 2.29749
32 Minimum orthogonalization residual = 0.226287
33 docc = [ 3 0 1 1 ]
34 nbasis = 9
35
36 CLSCF::init: total charge = 0
37
38 Using symmetric orthogonalization.
39 n(SO): 5 0 2 2
40 Maximum orthogonalization residual = 2.29749
41 Minimum orthogonalization residual = 0.226287
42 Using guess wavefunction as starting vector
43
44 SCF::compute: energy accuracy = 1.0000000e-06
45
46 integral intermediate storage = 52090 bytes
47 integral cache = 31947190 bytes
48 nuclear repulsion energy = 13.3191917955
49
50 873 integrals
51 iter 1 energy = -39.4842882897 delta = 4.72940e-01
52 873 integrals
53 iter 2 energy = -39.7151330155 delta = 1.76721e-01
54 873 integrals
55 iter 3 energy = -39.7254040638 delta = 3.35931e-02
56 873 integrals
57 iter 4 energy = -39.7259608464 delta = 8.78512e-03
58 873 integrals
59 iter 5 energy = -39.7259654626 delta = 8.86152e-04
60 873 integrals
61 iter 6 energy = -39.7259654632 delta = 1.01403e-05
62
63 HOMO is 3 A1 = -0.513932
64 LUMO is 4 A1 = 0.704484
65
66 total scf energy = -39.7259654632
67
68 docc = [ 3 0 1 1 ]
69 nbasis = 9
70
71 Molecular formula CH4
72
73 MPQC options:
74 matrixkit = <ReplSCMatrixKit>
75 filename = symm3_ch4_c2v_scfsto3gauto
76 restart_file = symm3_ch4_c2v_scfsto3gauto.ckpt
77 restart = no
78 checkpoint = no
79 savestate = no
80 do_energy = yes
81 do_gradient = yes
82 optimize = no
83 write_pdb = no
84 print_mole = yes
85 print_timings = yes
86
87 SCF::compute: energy accuracy = 1.0000000e-08
88
89 integral intermediate storage = 52090 bytes
90 integral cache = 31947190 bytes
91 nuclear repulsion energy = 13.3191917955
92
93 873 integrals
94 iter 1 energy = -39.7259654632 delta = 4.59748e-01
95 873 integrals
96 iter 2 energy = -39.7259654632 delta = 2.14669e-08
97 873 integrals
98 iter 3 energy = -39.7259654632 delta = 1.00968e-08
99
100 HOMO is 3 A1 = -0.513932
101 LUMO is 4 A1 = 0.704484
102
103 total scf energy = -39.7259654632
104
105 SCF::compute: gradient accuracy = 1.0000000e-06
106
107 Total Gradient:
108 1 C -0.0000000000 0.0000000000 -0.0000000000
109 2 H -0.0000000000 0.0116459282 0.0081551752
110 3 H 0.0116459282 -0.0000000000 -0.0081551752
111 4 H -0.0000000000 -0.0116459282 0.0081551752
112 5 H -0.0116459282 -0.0000000000 -0.0081551752
113
114 Value of the MolecularEnergy: -39.7259654632
115
116
117 Gradient of the MolecularEnergy:
118 1 0.0284345347
119
120 Function Parameters:
121 value_accuracy = 3.653999e-10 (1.000000e-08) (computed)
122 gradient_accuracy = 3.653999e-08 (1.000000e-06) (computed)
123 hessian_accuracy = 0.000000e+00 (1.000000e-04)
124
125 Molecular Coordinates:
126 IntMolecularCoor Parameters:
127 update_bmat = no
128 scale_bonds = 1.0000000000
129 scale_bends = 1.0000000000
130 scale_tors = 1.0000000000
131 scale_outs = 1.0000000000
132 symmetry_tolerance = 1.000000e-05
133 simple_tolerance = 1.000000e-03
134 coordinate_tolerance = 1.000000e-07
135 have_fixed_values = 0
136 max_update_steps = 100
137 max_update_disp = 0.500000
138 have_fixed_values = 0
139
140 Molecular formula: CH4
141 molecule<Molecule>: (
142 symmetry = c2v
143 unit = "angstrom"
144 { n atoms geometry }={
145 1 C [ 0.0000000000 0.0000000000 0.0000000000]
146 2 H [ -0.0000000000 0.8978879892 0.6346005682]
147 3 H [ 0.8978879892 0.0000000000 -0.6346005682]
148 4 H [ -0.0000000000 -0.8978879892 0.6346005682]
149 5 H [ -0.8978879892 -0.0000000000 -0.6346005682]
150 }
151 )
152 Atomic Masses:
153 12.00000 1.00783 1.00783 1.00783 1.00783
154
155 Bonds:
156 STRE s1 1.09951 1 2 C-H
157 STRE s2 1.09951 1 3 C-H
158 STRE s3 1.09951 1 4 C-H
159 STRE s4 1.09951 1 5 C-H
160 Bends:
161 BEND b1 109.45837 2 1 3 H-C-H
162 BEND b2 109.49693 2 1 4 H-C-H
163 BEND b3 109.45837 3 1 4 H-C-H
164 BEND b4 109.45837 2 1 5 H-C-H
165 BEND b5 109.49693 3 1 5 H-C-H
166 BEND b6 109.45837 4 1 5 H-C-H
167
168 SymmMolecularCoor Parameters:
169 change_coordinates = no
170 transform_hessian = yes
171 max_kappa2 = 10.000000
172
173 GaussianBasisSet:
174 nbasis = 9
175 nshell = 6
176 nprim = 18
177 name = "STO-3G"
178 Natural Population Analysis:
179 n atom charge ne(S) ne(P)
180 1 C -0.192240 3.076757 3.115482
181 2 H 0.048060 0.951940
182 3 H 0.048060 0.951940
183 4 H 0.048060 0.951940
184 5 H 0.048060 0.951940
185
186 SCF Parameters:
187 maxiter = 40
188 density_reset_frequency = 10
189 level_shift = 0.000000
190
191 CLSCF Parameters:
192 charge = 0.0000000000
193 ndocc = 5
194 docc = [ 3 0 1 1 ]
195
196 The following keywords in "symm3_ch4_c2v_scfsto3gauto.in" were ignored:
197 mpqc:mole:guess_wavefunction:multiplicity
198 mpqc:mole:multiplicity
199
200 CPU Wall
201mpqc: 0.30 0.31
202 NAO: 0.01 0.01
203 calc: 0.08 0.10
204 compute gradient: 0.06 0.06
205 nuc rep: 0.00 0.00
206 one electron gradient: 0.02 0.01
207 overlap gradient: 0.00 0.00
208 two electron gradient: 0.04 0.05
209 contribution: 0.01 0.01
210 start thread: 0.01 0.01
211 stop thread: 0.00 0.00
212 setup: 0.03 0.03
213 vector: 0.02 0.04
214 density: 0.00 0.00
215 evals: 0.00 0.00
216 extrap: 0.00 0.00
217 fock: 0.01 0.02
218 accum: 0.00 0.00
219 ao_gmat: 0.00 0.01
220 start thread: 0.00 0.00
221 stop thread: 0.00 0.00
222 init pmax: 0.00 0.00
223 local data: 0.00 0.00
224 setup: 0.00 0.00
225 sum: 0.00 0.00
226 symm: 0.01 0.00
227 input: 0.20 0.20
228 vector: 0.05 0.05
229 density: 0.00 0.00
230 evals: 0.01 0.00
231 extrap: 0.00 0.01
232 fock: 0.03 0.03
233 accum: 0.00 0.00
234 ao_gmat: 0.00 0.01
235 start thread: 0.00 0.01
236 stop thread: 0.00 0.00
237 init pmax: 0.00 0.00
238 local data: 0.00 0.00
239 setup: 0.02 0.01
240 sum: 0.00 0.00
241 symm: 0.01 0.01
242
243 End Time: Sun Apr 7 06:10:19 2002
244
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