source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_nh3scfaugccpvqzcs.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@n78
7 Start Time: Sun Jan 9 18:47:24 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/aug-cc-pvqz.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): 126 92
73 Maximum orthogonalization residual = 9.86195
74 Minimum orthogonalization residual = 5.52519e-05
75 The number of electrons in the projected density = 9.99762
76
77 docc = [ 4 1 ]
78 nbasis = 218
79
80 Molecular formula H3N
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis1_nh3scfaugccpvqzcs
85 restart_file = basis1_nh3scfaugccpvqzcs.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 = 3711963 bytes
100 integral cache = 27906101 bytes
101 nuclear repulsion energy = 11.9274502439
102
103 165852142 integrals
104 iter 1 energy = -56.0304315725 delta = 1.61204e-02
105 166112626 integrals
106 iter 2 energy = -56.2128067990 delta = 5.00326e-03
107 166021019 integrals
108 iter 3 energy = -56.2216450938 delta = 6.47693e-04
109 166127712 integrals
110 iter 4 energy = -56.2232967830 delta = 2.95328e-04
111 166009045 integrals
112 iter 5 energy = -56.2235097581 delta = 8.50160e-05
113 166002500 integrals
114 iter 6 energy = -56.2236075031 delta = 8.50458e-05
115 166128414 integrals
116 iter 7 energy = -56.2236122264 delta = 1.50048e-05
117 166082889 integrals
118 iter 8 energy = -56.2236126021 delta = 5.04679e-06
119 166128445 integrals
120 iter 9 energy = -56.2236126069 delta = 4.87661e-07
121 166110121 integrals
122 iter 10 energy = -56.2236126093 delta = 4.41561e-07
123 165987060 integrals
124 iter 11 energy = -56.2236126094 delta = 8.95695e-08
125
126 HOMO is 4 A' = -0.421192
127 LUMO is 5 A' = 0.026871
128
129 total scf energy = -56.2236126094
130
131 SCF::compute: gradient accuracy = 1.0000000e-06
132
133 Total Gradient:
134 1 N 0.0059624031 0.0080512771 0.0000000000
135 2 H -0.0095970471 -0.0033624757 0.0134587904
136 3 H -0.0095970471 -0.0033624757 -0.0134587904
137 4 H 0.0132316911 -0.0013263257 -0.0000000000
138Value of the MolecularEnergy: -56.2236126094
139
140
141 Gradient of the MolecularEnergy:
142 1 0.0024466337
143 2 -0.0040009017
144 3 0.0267346961
145 4 0.0002787180
146
147 Function Parameters:
148 value_accuracy = 4.997537e-09 (1.000000e-08) (computed)
149 gradient_accuracy = 4.997537e-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 = 218
201 nshell = 61
202 nprim = 77
203 name = "aug-cc-pVQZ"
204 Natural Population Analysis:
205 n atom charge ne(S) ne(P) ne(D) ne(F) ne(G)
206 1 N -1.059533 3.473937 4.567417 0.015754 0.001489 0.000935
207 2 H 0.352961 0.643040 0.002753 0.000830 0.000416
208 3 H 0.352961 0.643040 0.002753 0.000830 0.000416
209 4 H 0.353612 0.642339 0.002784 0.000846 0.000420
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_nh3scfaugccpvqzcs.in" were ignored:
222 mpqc:mole:guess_wavefunction:multiplicity
223 mpqc:mole:multiplicity
224
225 CPU Wall
226mpqc: 613.75 613.79
227 NAO: 0.76 0.76
228 calc: 612.56 612.58
229 compute gradient: 169.79 169.79
230 nuc rep: 0.00 0.00
231 one electron gradient: 1.05 1.05
232 overlap gradient: 0.31 0.31
233 two electron gradient: 168.43 168.43
234 contribution: 166.01 166.01
235 start thread: 165.99 166.00
236 stop thread: 0.00 0.00
237 setup: 2.42 2.42
238 vector: 442.77 442.79
239 density: 0.07 0.07
240 evals: 0.48 0.46
241 extrap: 0.27 0.29
242 fock: 441.70 441.72
243 accum: 0.00 0.00
244 ao_gmat: 440.61 440.65
245 start thread: 440.61 440.65
246 stop thread: 0.00 0.00
247 init pmax: 0.00 0.01
248 local data: 0.18 0.16
249 setup: 0.35 0.34
250 sum: 0.00 0.00
251 symm: 0.51 0.51
252 input: 0.43 0.45
253 vector: 0.02 0.02
254 density: 0.00 0.00
255 evals: 0.01 0.00
256 extrap: 0.00 0.00
257 fock: 0.01 0.01
258 accum: 0.00 0.00
259 ao_gmat: 0.00 0.00
260 start thread: 0.00 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: 0.01 0.00
265 sum: 0.00 0.00
266 symm: 0.00 0.00
267
268 End Time: Sun Jan 9 18:57:37 2005
269
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