source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm3_ch2nh_cs_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: 9.0 KB
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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 06:10:18 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 cs
15
16 IntCoorGen: generated 12 coordinates.
17 Forming optimization coordinates:
18 SymmMolecularCoor::form_variable_coordinates()
19 expected 9 coordinates
20 found 7 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): 11 2
31 Maximum orthogonalization residual = 2.17906
32 Minimum orthogonalization residual = 0.21522
33 docc = [ 7 1 ]
34 nbasis = 13
35
36 CLSCF::init: total charge = 0
37
38 Using symmetric orthogonalization.
39 n(SO): 11 2
40 Maximum orthogonalization residual = 2.17906
41 Minimum orthogonalization residual = 0.21522
42 Using guess wavefunction as starting vector
43
44 SCF::compute: energy accuracy = 1.0000000e-06
45
46 integral intermediate storage = 65224 bytes
47 integral cache = 31933320 bytes
48 nuclear repulsion energy = 32.5641614510
49
50 5666 integrals
51 iter 1 energy = -92.5393931157 delta = 4.68536e-01
52 5662 integrals
53 iter 2 energy = -92.8041103880 delta = 1.28438e-01
54 5675 integrals
55 iter 3 energy = -92.8197241552 delta = 3.85828e-02
56 5661 integrals
57 iter 4 energy = -92.8218630292 delta = 1.41495e-02
58 5622 integrals
59 iter 5 energy = -92.8221345931 delta = 4.27143e-03
60 5761 integrals
61 iter 6 energy = -92.8221431731 delta = 8.62802e-04
62 5651 integrals
63 iter 7 energy = -92.8221434583 delta = 1.15395e-04
64 5775 integrals
65 iter 8 energy = -92.8221433756 delta = 3.46215e-05
66 5653 integrals
67 iter 9 energy = -92.8221433707 delta = 9.70452e-06
68 5775 integrals
69 iter 10 energy = -92.8221433767 delta = 2.62694e-06
70
71 HOMO is 7 A' = -0.363108
72 LUMO is 2 A" = 0.289185
73
74 total scf energy = -92.8221433767
75
76 docc = [ 7 1 ]
77 nbasis = 13
78
79 Molecular formula CH3N
80
81 MPQC options:
82 matrixkit = <ReplSCMatrixKit>
83 filename = symm3_ch2nh_cs_scfsto3gauto
84 restart_file = symm3_ch2nh_cs_scfsto3gauto.ckpt
85 restart = no
86 checkpoint = no
87 savestate = no
88 do_energy = yes
89 do_gradient = yes
90 optimize = no
91 write_pdb = no
92 print_mole = yes
93 print_timings = yes
94
95 SCF::compute: energy accuracy = 1.0000000e-08
96
97 integral intermediate storage = 65224 bytes
98 integral cache = 31933320 bytes
99 nuclear repulsion energy = 32.5641614510
100
101 5669 integrals
102 iter 1 energy = -92.8221146010 delta = 4.79934e-01
103 5775 integrals
104 iter 2 energy = -92.8221433751 delta = 1.12146e-05
105 5663 integrals
106 iter 3 energy = -92.8221433753 delta = 5.03777e-06
107 5659 integrals
108 iter 4 energy = -92.8221433760 delta = 1.99566e-06
109 5775 integrals
110 iter 5 energy = -92.8221433765 delta = 9.13948e-07
111 5668 integrals
112 iter 6 energy = -92.8221433767 delta = 6.84460e-07
113 5673 integrals
114 iter 7 energy = -92.8221433768 delta = 2.71226e-06
115
116 HOMO is 7 A' = -0.363107
117 LUMO is 2 A" = 0.289185
118
119 total scf energy = -92.8221433768
120
121 SCF::compute: gradient accuracy = 1.0000000e-06
122
123 Total Gradient:
124 1 C -0.0125180496 0.0025988633 0.0000000000
125 2 N 0.0301777010 0.0137922970 0.0000000000
126 3 H -0.0070493725 0.0103762999 0.0000000000
127 4 H -0.0073434208 -0.0167240400 0.0000000000
128 5 H -0.0032668580 -0.0100434202 0.0000000000
129
130 Value of the MolecularEnergy: -92.8221433768
131
132
133 Gradient of the MolecularEnergy:
134 1 -0.0032519733
135 2 0.0108568418
136 3 -0.0169265062
137 4 0.0237622206
138 5 0.0094583161
139 6 -0.0007429748
140 7 0.0076198452
141
142 Function Parameters:
143 value_accuracy = 5.060849e-09 (1.000000e-08) (computed)
144 gradient_accuracy = 5.060849e-07 (1.000000e-06) (computed)
145 hessian_accuracy = 0.000000e+00 (1.000000e-04)
146
147 Molecular Coordinates:
148 IntMolecularCoor Parameters:
149 update_bmat = no
150 scale_bonds = 1.0000000000
151 scale_bends = 1.0000000000
152 scale_tors = 1.0000000000
153 scale_outs = 1.0000000000
154 symmetry_tolerance = 1.000000e-05
155 simple_tolerance = 1.000000e-03
156 coordinate_tolerance = 1.000000e-07
157 have_fixed_values = 0
158 max_update_steps = 100
159 max_update_disp = 0.500000
160 have_fixed_values = 0
161
162 Molecular formula: CH3N
163 molecule<Molecule>: (
164 symmetry = cs
165 unit = "angstrom"
166 { n atoms geometry }={
167 1 C [ -0.6360049908 -0.0281916544 0.0000000000]
168 2 N [ 0.6499037759 -0.0352178090 0.0000000000]
169 3 H [ -1.2716566448 0.8758133168 0.0000000000]
170 4 H [ 0.9789774414 0.9427772718 0.0000000000]
171 5 H [ -1.1645090262 -0.9935888181 0.0000000000]
172 }
173 )
174 Atomic Masses:
175 12.00000 14.00307 1.00783 1.00783 1.00783
176
177 Bonds:
178 STRE s1 1.28593 1 2 C-N
179 STRE s2 1.10511 1 3 C-H
180 STRE s3 1.03187 2 4 N-H
181 STRE s4 1.10059 1 5 C-H
182 Bends:
183 BEND b1 125.42605 2 1 3 N-C-H
184 BEND b2 108.28389 1 2 4 C-N-H
185 BEND b3 118.38532 2 1 5 N-C-H
186 BEND b4 116.18863 3 1 5 H-C-H
187 Torsions:
188 TORS t1 -0.00000 3 1 2 4 H-C-N-H
189 TORS t2 180.00000 5 1 2 4 H-C-N-H
190 Out of Plane:
191 OUT o1 0.00000 3 1 2 5 H-C-N-H
192 OUT o2 0.00000 5 1 2 3 H-C-N-H
193
194 SymmMolecularCoor Parameters:
195 change_coordinates = no
196 transform_hessian = yes
197 max_kappa2 = 10.000000
198
199 GaussianBasisSet:
200 nbasis = 13
201 nshell = 7
202 nprim = 21
203 name = "STO-3G"
204 Natural Population Analysis:
205 n atom charge ne(S) ne(P)
206 1 C 0.059439 3.092139 2.848422
207 2 N -0.253580 3.594929 3.658652
208 3 H 0.024014 0.975986
209 4 H 0.135924 0.864076
210 5 H 0.034203 0.965797
211
212 SCF Parameters:
213 maxiter = 40
214 density_reset_frequency = 10
215 level_shift = 0.000000
216
217 CLSCF Parameters:
218 charge = 0.0000000000
219 ndocc = 8
220 docc = [ 7 1 ]
221
222 The following keywords in "symm3_ch2nh_cs_scfsto3gauto.in" were ignored:
223 mpqc:mole:guess_wavefunction:multiplicity
224 mpqc:mole:multiplicity
225
226 CPU Wall
227mpqc: 0.50 0.53
228 NAO: 0.01 0.01
229 calc: 0.25 0.26
230 compute gradient: 0.18 0.18
231 nuc rep: 0.00 0.00
232 one electron gradient: 0.02 0.02
233 overlap gradient: 0.01 0.01
234 two electron gradient: 0.15 0.15
235 contribution: 0.08 0.08
236 start thread: 0.08 0.08
237 stop thread: 0.00 0.00
238 setup: 0.07 0.07
239 vector: 0.06 0.08
240 density: 0.00 0.00
241 evals: 0.00 0.00
242 extrap: 0.00 0.01
243 fock: 0.04 0.05
244 accum: 0.00 0.00
245 ao_gmat: 0.04 0.04
246 start thread: 0.04 0.03
247 stop thread: 0.00 0.01
248 init pmax: 0.00 0.00
249 local data: 0.00 0.00
250 setup: 0.00 0.01
251 sum: 0.00 0.00
252 symm: 0.00 0.01
253 input: 0.24 0.24
254 vector: 0.09 0.09
255 density: 0.00 0.00
256 evals: 0.01 0.00
257 extrap: 0.00 0.01
258 fock: 0.06 0.06
259 accum: 0.00 0.00
260 ao_gmat: 0.03 0.04
261 start thread: 0.03 0.03
262 stop thread: 0.00 0.00
263 init pmax: 0.00 0.00
264 local data: 0.00 0.00
265 setup: 0.02 0.01
266 sum: 0.00 0.00
267 symm: 0.01 0.01
268
269 End Time: Sun Apr 7 06:10:19 2002
270
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