source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_nh3scf321gcs.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: 8.7 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@n118
7 Start Time: Sun Jan 9 18:48:09 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 9 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 6 coordinates
22 found 4 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/3-21g.kv.
25 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
26
27 CLSCF::init: total charge = 0
28
29 Starting from core Hamiltonian guess
30
31 Using symmetric orthogonalization.
32 n(basis): 6 2
33 Maximum orthogonalization residual = 2.16204
34 Minimum orthogonalization residual = 0.270539
35 docc = [ 4 1 ]
36 nbasis = 8
37
38 CLSCF::init: total charge = 0
39
40 Projecting guess wavefunction into the present basis set
41
42 SCF::compute: energy accuracy = 1.0000000e-06
43
44 integral intermediate storage = 20487 bytes
45 integral cache = 31978937 bytes
46 nuclear repulsion energy = 11.9274502439
47
48 802 integrals
49 iter 1 energy = -55.2019607415 delta = 5.97534e-01
50 802 integrals
51 iter 2 energy = -55.4392428450 delta = 1.84249e-01
52 802 integrals
53 iter 3 energy = -55.4516791940 delta = 4.62186e-02
54 802 integrals
55 iter 4 energy = -55.4526444791 delta = 1.64315e-02
56 802 integrals
57 iter 5 energy = -55.4526850309 delta = 3.57988e-03
58 802 integrals
59 iter 6 energy = -55.4526875619 delta = 9.97984e-04
60 802 integrals
61 iter 7 energy = -55.4526875628 delta = 1.81651e-05
62
63 HOMO is 4 A' = -0.343041
64 LUMO is 5 A' = 0.628812
65
66 total scf energy = -55.4526875628
67
68 Projecting the guess density.
69
70 The number of electrons in the guess density = 10
71 Using symmetric orthogonalization.
72 n(basis): 11 4
73 Maximum orthogonalization residual = 3.62642
74 Minimum orthogonalization residual = 0.0708948
75 The number of electrons in the projected density = 9.973
76
77 docc = [ 4 1 ]
78 nbasis = 15
79
80 Molecular formula H3N
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis1_nh3scf321gcs
85 restart_file = basis1_nh3scf321gcs.ckpt
86 restart = no
87 checkpoint = no
88 savestate = no
89 do_energy = yes
90 do_gradient = yes
91 optimize = no
92 write_pdb = no
93 print_mole = yes
94 print_timings = yes
95
96
97 SCF::compute: energy accuracy = 1.0000000e-08
98
99 integral intermediate storage = 20549 bytes
100 integral cache = 31977531 bytes
101 nuclear repulsion energy = 11.9274502439
102
103 6462 integrals
104 iter 1 energy = -55.8074448447 delta = 2.49789e-01
105 6466 integrals
106 iter 2 energy = -55.8659191263 delta = 3.43992e-02
107 6462 integrals
108 iter 3 energy = -55.8708521613 delta = 8.70765e-03
109 6466 integrals
110 iter 4 energy = -55.8715706102 delta = 3.30102e-03
111 6462 integrals
112 iter 5 energy = -55.8716523020 delta = 1.64600e-03
113 6466 integrals
114 iter 6 energy = -55.8716528725 delta = 1.29221e-04
115 6459 integrals
116 iter 7 energy = -55.8716529196 delta = 5.00954e-05
117 6457 integrals
118 iter 8 energy = -55.8716529261 delta = 3.03865e-05
119 6466 integrals
120 iter 9 energy = -55.8716529286 delta = 1.91751e-06
121 6462 integrals
122 iter 10 energy = -55.8716529286 delta = 3.03872e-07
123
124 HOMO is 4 A' = -0.396484
125 LUMO is 5 A' = 0.269943
126
127 total scf energy = -55.8716529286
128
129 SCF::compute: gradient accuracy = 1.0000000e-06
130
131 Total Gradient:
132 1 N 0.0060594674 0.0124156542 -0.0000000000
133 2 H -0.0041660797 -0.0048185071 0.0037845166
134 3 H -0.0041660797 -0.0048185071 -0.0037845166
135 4 H 0.0022726919 -0.0027786401 -0.0000000000
136Value of the MolecularEnergy: -55.8716529286
137
138
139 Gradient of the MolecularEnergy:
140 1 0.0049340567
141 2 -0.0040405462
142 3 0.0086122920
143 4 -0.0002942666
144
145 Function Parameters:
146 value_accuracy = 7.913348e-09 (1.000000e-08) (computed)
147 gradient_accuracy = 7.913348e-07 (1.000000e-06) (computed)
148 hessian_accuracy = 0.000000e+00 (1.000000e-04)
149
150 Molecular Coordinates:
151 IntMolecularCoor Parameters:
152 update_bmat = no
153 scale_bonds = 1.0000000000
154 scale_bends = 1.0000000000
155 scale_tors = 1.0000000000
156 scale_outs = 1.0000000000
157 symmetry_tolerance = 1.000000e-05
158 simple_tolerance = 1.000000e-03
159 coordinate_tolerance = 1.000000e-07
160 have_fixed_values = 0
161 max_update_steps = 100
162 max_update_disp = 0.500000
163 have_fixed_values = 0
164
165 Molecular formula: H3N
166 molecule<Molecule>: (
167 symmetry = cs
168 unit = "angstrom"
169 { n atoms geometry }={
170 1 N [ 0.0000000000 0.2523658570 0.0000000000]
171 2 H [ -0.4861505130 -0.0841219570 0.8247168660]
172 3 H [ -0.4861505130 -0.0841219570 -0.8247168660]
173 4 H [ 0.9523010250 -0.0841219570 0.0000000000]
174 }
175 )
176 Atomic Masses:
177 14.00307 1.00783 1.00783 1.00783
178
179 Bonds:
180 STRE s1 1.01475 1 2 N-H
181 STRE s2 1.01475 1 3 N-H
182 STRE s3 1.01000 1 4 N-H
183 Bends:
184 BEND b1 108.72635 2 1 3 H-N-H
185 BEND b2 109.95245 2 1 4 H-N-H
186 BEND b3 109.95245 3 1 4 H-N-H
187 Out of Plane:
188 OUT o1 54.75160 2 1 3 4 H-N-H-H
189 OUT o2 -54.75160 3 1 2 4 H-N-H-H
190 OUT o3 54.14939 4 1 2 3 H-N-H-H
191
192 SymmMolecularCoor Parameters:
193 change_coordinates = no
194 transform_hessian = yes
195 max_kappa2 = 10.000000
196
197 GaussianBasisSet:
198 nbasis = 15
199 nshell = 9
200 nprim = 15
201 name = "3-21G"
202 Natural Population Analysis:
203 n atom charge ne(S) ne(P)
204 1 N -1.075915 3.490841 4.585075
205 2 H 0.358126 0.641874
206 3 H 0.358126 0.641874
207 4 H 0.359663 0.640337
208
209 SCF Parameters:
210 maxiter = 40
211 density_reset_frequency = 10
212 level_shift = 0.000000
213
214 CLSCF Parameters:
215 charge = 0.0000000000
216 ndocc = 5
217 docc = [ 4 1 ]
218
219 The following keywords in "basis1_nh3scf321gcs.in" were ignored:
220 mpqc:mole:guess_wavefunction:multiplicity
221 mpqc:mole:multiplicity
222
223 CPU Wall
224mpqc: 0.15 0.18
225 NAO: 0.01 0.01
226 calc: 0.05 0.06
227 compute gradient: 0.02 0.02
228 nuc rep: 0.00 0.00
229 one electron gradient: 0.00 0.00
230 overlap gradient: 0.01 0.00
231 two electron gradient: 0.01 0.01
232 contribution: 0.01 0.01
233 start thread: 0.01 0.01
234 stop thread: 0.00 0.00
235 setup: 0.00 0.00
236 vector: 0.03 0.04
237 density: 0.00 0.00
238 evals: 0.01 0.00
239 extrap: 0.00 0.01
240 fock: 0.02 0.02
241 accum: 0.00 0.00
242 ao_gmat: 0.00 0.01
243 start thread: 0.00 0.01
244 stop thread: 0.00 0.00
245 init pmax: 0.00 0.00
246 local data: 0.01 0.00
247 setup: 0.01 0.01
248 sum: 0.00 0.00
249 symm: 0.00 0.01
250 input: 0.09 0.11
251 vector: 0.02 0.02
252 density: 0.00 0.00
253 evals: 0.00 0.00
254 extrap: 0.01 0.00
255 fock: 0.01 0.01
256 accum: 0.00 0.00
257 ao_gmat: 0.01 0.00
258 start thread: 0.01 0.00
259 stop thread: 0.00 0.00
260 init pmax: 0.00 0.00
261 local data: 0.00 0.00
262 setup: 0.00 0.00
263 sum: 0.00 0.00
264 symm: 0.00 0.00
265
266 End Time: Sun Jan 9 18:48:09 2005
267
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