source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_nh3scfpc3augcs.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: 9.2 KB
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1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n116
7 Start Time: Sun Jan 9 18:47:14 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/pc-3-aug.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): 139 100
73 Maximum orthogonalization residual = 11.4971
74 Minimum orthogonalization residual = 5.48795e-06
75 The number of electrons in the projected density = 9.99781
76
77 docc = [ 4 1 ]
78 nbasis = 239
79
80 Molecular formula H3N
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis1_nh3scfpc3augcs
85 restart_file = basis1_nh3scfpc3augcs.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 = 3718548 bytes
100 integral cache = 27822572 bytes
101 nuclear repulsion energy = 11.9274502439
102
103 236701082 integrals
104 iter 1 energy = -56.0314775145 delta = 1.16174e-02
105 237645779 integrals
106 iter 2 energy = -56.2133589501 delta = 6.06181e-03
107 237066829 integrals
108 iter 3 energy = -56.2223084872 delta = 7.39107e-04
109 238397620 integrals
110 iter 4 energy = -56.2238765006 delta = 3.14825e-04
111 237578224 integrals
112 iter 5 energy = -56.2241088443 delta = 9.47338e-05
113 237375314 integrals
114 iter 6 energy = -56.2241667321 delta = 6.11202e-05
115 238476728 integrals
116 iter 7 energy = -56.2241697273 delta = 8.77260e-06
117 237819746 integrals
118 iter 8 energy = -56.2241702115 delta = 6.13922e-06
119 238510301 integrals
120 iter 9 energy = -56.2241702169 delta = 6.92020e-07
121 237412901 integrals
122 iter 10 energy = -56.2241702188 delta = 4.00634e-07
123 236806213 integrals
124 iter 11 energy = -56.2241702189 delta = 1.35555e-07
125
126 HOMO is 4 A' = -0.421211
127 LUMO is 5 A' = 0.020762
128
129 total scf energy = -56.2241702189
130
131 SCF::compute: gradient accuracy = 1.0000000e-06
132
133 Total Gradient:
134 1 N 0.0059645876 0.0082677051 0.0000000000
135 2 H -0.0096917565 -0.0034343723 0.0136186852
136 3 H -0.0096917565 -0.0034343723 -0.0136186852
137 4 H 0.0134189255 -0.0013989606 -0.0000000000
138Value of the MolecularEnergy: -56.2241702189
139
140
141 Gradient of the MolecularEnergy:
142 1 0.0025260487
143 2 -0.0040024919
144 3 0.0270714047
145 4 0.0002809221
146
147 Function Parameters:
148 value_accuracy = 6.204420e-09 (1.000000e-08) (computed)
149 gradient_accuracy = 6.204420e-07 (1.000000e-06) (computed)
150 hessian_accuracy = 0.000000e+00 (1.000000e-04)
151
152 Molecular Coordinates:
153 IntMolecularCoor Parameters:
154 update_bmat = no
155 scale_bonds = 1.0000000000
156 scale_bends = 1.0000000000
157 scale_tors = 1.0000000000
158 scale_outs = 1.0000000000
159 symmetry_tolerance = 1.000000e-05
160 simple_tolerance = 1.000000e-03
161 coordinate_tolerance = 1.000000e-07
162 have_fixed_values = 0
163 max_update_steps = 100
164 max_update_disp = 0.500000
165 have_fixed_values = 0
166
167 Molecular formula: H3N
168 molecule<Molecule>: (
169 symmetry = cs
170 unit = "angstrom"
171 { n atoms geometry }={
172 1 N [ 0.0000000000 0.2523658570 0.0000000000]
173 2 H [ -0.4861505130 -0.0841219570 0.8247168660]
174 3 H [ -0.4861505130 -0.0841219570 -0.8247168660]
175 4 H [ 0.9523010250 -0.0841219570 0.0000000000]
176 }
177 )
178 Atomic Masses:
179 14.00307 1.00783 1.00783 1.00783
180
181 Bonds:
182 STRE s1 1.01475 1 2 N-H
183 STRE s2 1.01475 1 3 N-H
184 STRE s3 1.01000 1 4 N-H
185 Bends:
186 BEND b1 108.72635 2 1 3 H-N-H
187 BEND b2 109.95245 2 1 4 H-N-H
188 BEND b3 109.95245 3 1 4 H-N-H
189 Out of Plane:
190 OUT o1 54.75160 2 1 3 4 H-N-H-H
191 OUT o2 -54.75160 3 1 2 4 H-N-H-H
192 OUT o3 54.14939 4 1 2 3 H-N-H-H
193
194 SymmMolecularCoor Parameters:
195 change_coordinates = no
196 transform_hessian = yes
197 max_kappa2 = 10.000000
198
199 GaussianBasisSet:
200 nbasis = 239
201 nshell = 71
202 nprim = 101
203 name = "pc-3-aug"
204 Natural Population Analysis:
205 n atom charge ne(S) ne(P) ne(D) ne(F) ne(G)
206 1 N -1.056290 3.477323 4.559735 0.016964 0.001830 0.000439
207 2 H 0.351868 0.644669 0.002512 0.000756 0.000195
208 3 H 0.351868 0.644669 0.002512 0.000756 0.000195
209 4 H 0.352554 0.643938 0.002534 0.000776 0.000197
210
211 SCF Parameters:
212 maxiter = 40
213 density_reset_frequency = 10
214 level_shift = 0.000000
215
216 CLSCF Parameters:
217 charge = 0.0000000000
218 ndocc = 5
219 docc = [ 4 1 ]
220
221 The following keywords in "basis1_nh3scfpc3augcs.in" were ignored:
222 mpqc:mole:guess_wavefunction:multiplicity
223 mpqc:mole:multiplicity
224
225 CPU Wall
226mpqc: 947.64 947.62
227 NAO: 1.00 1.00
228 calc: 946.14 946.12
229 compute gradient: 250.01 250.00
230 nuc rep: 0.00 0.00
231 one electron gradient: 1.22 1.22
232 overlap gradient: 0.37 0.37
233 two electron gradient: 248.42 248.41
234 contribution: 245.70 245.69
235 start thread: 245.68 245.67
236 stop thread: 0.00 0.00
237 setup: 2.72 2.71
238 vector: 696.13 696.12
239 density: 0.08 0.10
240 evals: 0.61 0.61
241 extrap: 0.40 0.40
242 fock: 694.71 694.68
243 accum: 0.00 0.00
244 ao_gmat: 693.28 693.27
245 start thread: 693.28 693.26
246 stop thread: 0.00 0.00
247 init pmax: 0.02 0.01
248 local data: 0.17 0.19
249 setup: 0.44 0.44
250 sum: 0.00 0.00
251 symm: 0.70 0.68
252 input: 0.49 0.50
253 vector: 0.02 0.02
254 density: 0.01 0.00
255 evals: 0.00 0.00
256 extrap: 0.00 0.00
257 fock: 0.01 0.01
258 accum: 0.00 0.00
259 ao_gmat: 0.01 0.00
260 start thread: 0.01 0.00
261 stop thread: 0.00 0.00
262 init pmax: 0.00 0.00
263 local data: 0.00 0.00
264 setup: 0.00 0.00
265 sum: 0.00 0.00
266 symm: 0.00 0.00
267
268 End Time: Sun Jan 9 19:03:02 2005
269
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