source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ckpt_0efcopt.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: 9.6 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@n65
7 Start Time: Sun Jan 9 18:49:02 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 WARNING: two unbound groups of atoms
18 consider using extra_bonds input
19
20 adding bond between 1 and 5
21 adding bond between 4 and 5
22
23 IntCoorGen: generated 31 coordinates.
24 Forming fixed optimization coordinates:
25 Forming optimization coordinates:
26 SymmMolecularCoor::form_variable_coordinates()
27 expected 18 coordinates
28 found 18 variable coordinates
29 found 0 constant coordinates
30 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
31
32 CLSCF::init: total charge = 0
33
34 docc = [ 12 ]
35 nbasis = 20
36
37 performing a transition state search
38
39
40 Molecular formula C2H5N
41
42 MPQC options:
43 matrixkit = <ReplSCMatrixKit>
44 filename = ckpt_0efcopt
45 restart_file = ckpt_0efcopt.ckpt
46 restart = no
47 checkpoint = yes
48 savestate = no
49 do_energy = yes
50 do_gradient = no
51 optimize = yes
52 write_pdb = no
53 print_mole = yes
54 print_timings = yes
55
56 SCF::compute: energy accuracy = 1.0000000e-06
57
58 integral intermediate storage = 68970 bytes
59 integral cache = 15927670 bytes
60 Starting from core Hamiltonian guess
61
62 Using symmetric orthogonalization.
63 n(basis): 20
64 Maximum orthogonalization residual = 2.55696
65 Minimum orthogonalization residual = 0.223165
66 nuclear repulsion energy = 73.5549148755
67
68 26012 integrals
69 iter 1 energy = -130.6446624914 delta = 3.70716e-01
70 25833 integrals
71 iter 2 energy = -131.1835195130 delta = 1.03565e-01
72 26279 integrals
73 iter 3 energy = -131.2257555702 delta = 4.11323e-02
74 25987 integrals
75 iter 4 energy = -131.2326978492 delta = 1.50162e-02
76 25760 integrals
77 iter 5 energy = -131.2340678241 delta = 7.35886e-03
78 26325 integrals
79 iter 6 energy = -131.2342328480 delta = 2.12588e-03
80 26141 integrals
81 iter 7 energy = -131.2342823477 delta = 1.28980e-03
82 25961 integrals
83 iter 8 energy = -131.2342934408 delta = 6.27890e-04
84 25778 integrals
85 iter 9 energy = -131.2342954989 delta = 3.24430e-04
86 26578 integrals
87 iter 10 energy = -131.2342946913 delta = 4.97908e-05
88 25859 integrals
89 iter 11 energy = -131.2342946984 delta = 1.20198e-05
90 26717 integrals
91 iter 12 energy = -131.2342946947 delta = 3.34890e-06
92 26066 integrals
93 iter 13 energy = -131.2342946955 delta = 1.59165e-06
94
95 HOMO is 12 A = -0.270461
96 LUMO is 13 A = 0.307760
97
98 total scf energy = -131.2342946955
99
100 SCF::compute: gradient accuracy = 1.0000000e-04
101
102 Total Gradient:
103 1 N -0.0432715966 -0.0017416678 -0.0457530162
104 2 H 0.0322275210 -0.0081024476 0.0150617185
105 3 C 0.0097156324 -0.0289153650 0.0199521842
106 4 C -0.0264597371 0.0050510234 -0.0038630894
107 5 H 0.0170565304 0.0150299237 0.0105115051
108 6 H 0.0078793903 0.0081719426 0.0006772450
109 7 H -0.0101387386 0.0102676610 -0.0066418537
110 8 H 0.0129909981 0.0002389297 0.0100553066
111
112
113 following mode 0
114 lambda_p = 0.00040193
115 lambda_n = -0.011841
116
117 Max Gradient : 0.0457530162 0.0001000000 no
118 Max Displacement : 0.2021488766 0.0001000000 no
119 Gradient*Displace: 0.0112198344 0.0001000000 no
120
121 taking step of size 0.283760
122
123 CLHF: changing atomic coordinates:
124 Molecular formula: C2H5N
125 molecule<Molecule>: (
126 symmetry = c1
127 unit = "angstrom"
128 { n atoms geometry }={
129 1 N [ 0.5251591375 0.0487136247 -0.9235258393]
130 2 H [ -0.2737564956 0.2374574670 -1.5923756935]
131 3 C [ 0.0413545159 -0.6917512614 0.2544267847]
132 4 C [ -0.0420870079 0.7719461365 0.5821253848]
133 5 H [ 0.8511869099 1.0191151665 -0.2902163762]
134 6 H [ -0.8878003417 -1.2332560029 0.0749066407]
135 7 H [ 0.8181504689 -1.2947765776 0.7316503151]
136 8 H [ -1.0322071870 1.1425514672 0.2517129736]
137 }
138 )
139 Atomic Masses:
140 14.00307 1.00783 12.00000 12.00000 1.00783
141 1.00783 1.00783 1.00783
142 The optimization has NOT converged.
143
144 Function Parameters:
145 value_accuracy = 6.126965e-07 (1.000000e-06)
146 gradient_accuracy = 6.126965e-05 (1.000000e-04)
147 hessian_accuracy = 0.000000e+00 (1.000000e-04)
148
149 Molecular Coordinates:
150 IntMolecularCoor Parameters:
151 update_bmat = no
152 scale_bonds = 1
153 scale_bends = 1
154 scale_tors = 1
155 scale_outs = 1
156 symmetry_tolerance = 1.000000e-05
157 simple_tolerance = 1.000000e-03
158 coordinate_tolerance = 1.000000e-07
159 have_fixed_values = 0
160 max_update_steps = 100
161 max_update_disp = 0.500000
162 have_fixed_values = 0
163
164 Molecular formula: C2H5N
165 molecule<Molecule>: (
166 symmetry = c1
167 unit = "angstrom"
168 { n atoms geometry }={
169 1 N [ 0.5251591375 0.0487136247 -0.9235258393]
170 2 H [ -0.2737564956 0.2374574670 -1.5923756935]
171 3 C [ 0.0413545159 -0.6917512614 0.2544267847]
172 4 C [ -0.0420870079 0.7719461365 0.5821253848]
173 5 H [ 0.8511869099 1.0191151665 -0.2902163762]
174 6 H [ -0.8878003417 -1.2332560029 0.0749066407]
175 7 H [ 0.8181504689 -1.2947765776 0.7316503151]
176 8 H [ -1.0322071870 1.1425514672 0.2517129736]
177 }
178 )
179 Atomic Masses:
180 14.00307 1.00783 12.00000 12.00000 1.00783
181 1.00783 1.00783 1.00783
182
183 Bonds:
184 STRE s1 1.05889 1 2 N-H
185 STRE s2 1.47307 1 3 N-C
186 STRE s3 1.50225 3 4 C-C
187 STRE s4 1.20377 1 5 N-H
188 STRE s5 1.27280 4 5 C-H
189 STRE s6 1.09031 3 6 C-H
190 STRE s7 1.09307 3 7 C-H
191 STRE s8 1.10764 4 8 C-H
192 Bends:
193 BEND b1 110.29828 2 1 3 H-N-C
194 BEND b2 72.71715 1 3 4 N-C-C
195 BEND b3 90.79943 1 5 4 N-H-C
196 BEND b4 113.13933 2 1 5 H-N-H
197 BEND b5 94.21313 3 1 5 C-N-H
198 BEND b6 90.04133 3 4 5 C-C-H
199 BEND b7 113.44537 1 3 6 N-C-H
200 BEND b8 118.19582 4 3 6 C-C-H
201 BEND b9 113.14344 1 3 7 N-C-H
202 BEND b10 118.80038 4 3 7 C-C-H
203 BEND b11 113.79762 6 3 7 H-C-H
204 BEND b12 108.09442 3 4 8 C-C-H
205 BEND b13 110.97337 5 4 8 H-C-H
206 Torsions:
207 TORS t1 -91.61697 2 1 3 4 H-N-C-C
208 TORS t2 24.95814 5 1 3 4 H-N-C-C
209 TORS t3 -23.45277 1 3 4 5 N-C-C-H
210 TORS t4 88.68235 1 3 4 8 N-C-C-H
211 TORS t5 85.79234 2 1 5 4 H-N-H-C
212 TORS t6 -28.39744 3 1 5 4 C-N-H-C
213 TORS t7 27.71577 3 4 5 1 C-C-H-N
214 TORS t8 -81.72898 8 4 5 1 H-C-H-N
215 Out of Plane:
216 OUT o1 57.01458 2 1 3 5 H-N-C-H
217 OUT o2 -61.70138 8 4 3 5 H-C-C-H
218 Followed:
219 SUM -0.1304475391
220 1.0000000000 STRE 1.20377 1 5 N-H
221 -1.0000000000 STRE 1.27280 4 5 C-H
222
223 SymmMolecularCoor Parameters:
224 change_coordinates = no
225 transform_hessian = yes
226 max_kappa2 = 10.000000
227
228 GaussianBasisSet:
229 nbasis = 20
230 nshell = 11
231 nprim = 33
232 name = "STO-3G"
233 SCF Parameters:
234 maxiter = 40
235 density_reset_frequency = 10
236 level_shift = 0.000000
237
238 CLSCF Parameters:
239 charge = 0
240 ndocc = 12
241 docc = [ 12 ]
242
243 CPU Wall
244mpqc: 0.59 0.89
245 calc: 0.54 0.83
246 compute gradient: 0.32 0.32
247 nuc rep: 0.00 0.00
248 one electron gradient: 0.03 0.03
249 overlap gradient: 0.00 0.01
250 two electron gradient: 0.29 0.29
251 contribution: 0.26 0.26
252 start thread: 0.26 0.26
253 stop thread: 0.00 0.00
254 setup: 0.03 0.03
255 vector: 0.19 0.45
256 density: 0.01 0.00
257 evals: 0.00 0.00
258 extrap: 0.00 0.01
259 fock: 0.13 0.12
260 accum: 0.00 0.00
261 ao_gmat: 0.13 0.12
262 start thread: 0.13 0.12
263 stop thread: 0.00 0.00
264 init pmax: 0.00 0.00
265 local data: 0.00 0.00
266 setup: 0.00 0.00
267 sum: 0.00 0.00
268 symm: 0.00 0.00
269 input: 0.05 0.06
270
271 End Time: Sun Jan 9 18:49:03 2005
272
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