source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_ch2scfsto3gc2v.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: 7.3 KB
RevLine 
[0b990d]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n81
7 Start Time: Sun Jan 9 18:47:44 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
18 IntCoorGen: generated 3 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 3 coordinates
22 found 2 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
25 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
26
27 CLSCF::init: total charge = 0
28
29 docc = [ 3 0 0 1 ]
30 nbasis = 7
31
32 CLSCF::init: total charge = 0
33
34 docc = [ 3 0 0 1 ]
35 nbasis = 7
36
37 Molecular formula CH2
38
39 MPQC options:
40 matrixkit = <ReplSCMatrixKit>
41 filename = basis1_ch2scfsto3gc2v
42 restart_file = basis1_ch2scfsto3gc2v.ckpt
43 restart = no
44 checkpoint = no
45 savestate = no
46 do_energy = yes
47 do_gradient = yes
48 optimize = no
49 write_pdb = no
50 print_mole = yes
51 print_timings = yes
52
53
54 SCF::compute: energy accuracy = 1.0000000e-08
55
56 integral intermediate storage = 15938 bytes
57 integral cache = 31983614 bytes
58 Using symmetric orthogonalization.
59 n(basis): 4 0 1 2
60 Maximum orthogonalization residual = 1.93747
61 Minimum orthogonalization residual = 0.278081
62 Using symmetric orthogonalization.
63 n(basis): 4 0 1 2
64 Maximum orthogonalization residual = 1.93747
65 Minimum orthogonalization residual = 0.278081
66 Using guess wavefunction as starting vector
67
68 SCF::compute: energy accuracy = 1.0000000e-06
69
70 integral intermediate storage = 15938 bytes
71 integral cache = 31983614 bytes
72 Starting from core Hamiltonian guess
73
74 nuclear repulsion energy = 6.0343091106
75
76 565 integrals
77 iter 1 energy = -38.1977830172 delta = 6.27826e-01
78 565 integrals
79 iter 2 energy = -38.3633963150 delta = 1.95266e-01
80 565 integrals
81 iter 3 energy = -38.3714867545 delta = 5.20886e-02
82 565 integrals
83 iter 4 energy = -38.3719907171 delta = 1.64021e-02
84 565 integrals
85 iter 5 energy = -38.3720025645 delta = 2.47037e-03
86 565 integrals
87 iter 6 energy = -38.3720027017 delta = 2.35177e-04
88 565 integrals
89 iter 7 energy = -38.3720027017 delta = 2.15801e-06
90
91 HOMO is 3 A1 = -0.315665
92 LUMO is 1 B1 = 0.224669
93
94 total scf energy = -38.3720027017
95
96 nuclear repulsion energy = 6.0343091106
97
98 565 integrals
99 iter 1 energy = -38.3720027017 delta = 6.45799e-01
100 565 integrals
101 iter 2 energy = -38.3720027017 delta = 1.48167e-11
102
103 HOMO is 3 A1 = -0.315665
104 LUMO is 1 B1 = 0.224669
105
106 total scf energy = -38.3720027017
107
108 SCF::compute: gradient accuracy = 1.0000000e-06
109
110 Total Gradient:
111 1 C 0.0000000000 0.0000000000 0.0157601440
112 2 H -0.0000000000 -0.0066893682 -0.0078800720
113 3 H -0.0000000000 0.0066893682 -0.0078800720
114Value of the MolecularEnergy: -38.3720027017
115
116
117 Gradient of the MolecularEnergy:
118 1 -0.0144569680
119 2 -0.0036347373
120
121 Function Parameters:
122 value_accuracy = 4.228446e-12 (1.000000e-08) (computed)
123 gradient_accuracy = 4.228446e-10 (1.000000e-06) (computed)
124 hessian_accuracy = 0.000000e+00 (1.000000e-04)
125
126 Molecular Coordinates:
127 IntMolecularCoor Parameters:
128 update_bmat = no
129 scale_bonds = 1.0000000000
130 scale_bends = 1.0000000000
131 scale_tors = 1.0000000000
132 scale_outs = 1.0000000000
133 symmetry_tolerance = 1.000000e-05
134 simple_tolerance = 1.000000e-03
135 coordinate_tolerance = 1.000000e-07
136 have_fixed_values = 0
137 max_update_steps = 100
138 max_update_disp = 0.500000
139 have_fixed_values = 0
140
141 Molecular formula: CH2
142 molecule<Molecule>: (
143 symmetry = c2v
144 unit = "angstrom"
145 { n atoms geometry }={
146 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
147 2 H [ -0.0000000000 0.8600000000 0.6000000000]
148 3 H [ -0.0000000000 -0.8600000000 0.6000000000]
149 }
150 )
151 Atomic Masses:
152 12.00000 1.00783 1.00783
153
154 Bonds:
155 STRE s1 1.10887 1 2 C-H
156 STRE s2 1.10887 1 3 C-H
157 Bends:
158 BEND b1 101.71203 2 1 3 H-C-H
159
160 SymmMolecularCoor Parameters:
161 change_coordinates = no
162 transform_hessian = yes
163 max_kappa2 = 10.000000
164
165 GaussianBasisSet:
166 nbasis = 7
167 nshell = 4
168 nprim = 12
169 name = "STO-3G"
170 Natural Population Analysis:
171 n atom charge ne(S) ne(P)
172 1 C 0.158478 3.611847 2.229675
173 2 H -0.079239 1.079239
174 3 H -0.079239 1.079239
175
176 SCF Parameters:
177 maxiter = 40
178 density_reset_frequency = 10
179 level_shift = 0.000000
180
181 CLSCF Parameters:
182 charge = 0.0000000000
183 ndocc = 4
184 docc = [ 3 0 0 1 ]
185
186 The following keywords in "basis1_ch2scfsto3gc2v.in" were ignored:
187 mpqc:mole:guess_wavefunction:multiplicity
188 mpqc:mole:multiplicity
189
190 CPU Wall
191mpqc: 0.11 0.10
192 NAO: 0.01 0.00
193 calc: 0.05 0.05
194 compute gradient: 0.01 0.01
195 nuc rep: 0.00 0.00
196 one electron gradient: 0.01 0.00
197 overlap gradient: 0.00 0.00
198 two electron gradient: 0.00 0.01
199 contribution: 0.00 0.00
200 start thread: 0.00 0.00
201 stop thread: 0.00 0.00
202 setup: 0.00 0.00
203 vector: 0.04 0.04
204 density: 0.00 0.00
205 evals: 0.00 0.00
206 extrap: 0.00 0.00
207 fock: 0.01 0.00
208 accum: 0.00 0.00
209 ao_gmat: 0.00 0.00
210 start thread: 0.00 0.00
211 stop thread: 0.00 0.00
212 init pmax: 0.00 0.00
213 local data: 0.00 0.00
214 setup: 0.01 0.00
215 sum: 0.00 0.00
216 symm: 0.00 0.00
217 vector: 0.02 0.02
218 density: 0.00 0.00
219 evals: 0.00 0.00
220 extrap: 0.00 0.00
221 fock: 0.01 0.01
222 accum: 0.00 0.00
223 ao_gmat: 0.00 0.00
224 start thread: 0.00 0.00
225 stop thread: 0.00 0.00
226 init pmax: 0.00 0.00
227 local data: 0.00 0.00
228 setup: 0.00 0.00
229 sum: 0.00 0.00
230 symm: 0.01 0.00
231 input: 0.05 0.05
232
233 End Time: Sun Jan 9 18:47:44 2005
234
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