source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ckpt_1efcopt.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: 8.9 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@n65
7 Start Time: Sun Jan 9 18:50:28 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 Using symmetric orthogonalization.
18 n(basis): 20
19 Maximum orthogonalization residual = 2.61531
20 Minimum orthogonalization residual = 0.223107
21
22 Restored <Optimize> from ckpt_0efcopt.ckpt
23
24 Molecular formula C2H5N
25
26 MPQC options:
27 matrixkit = <ReplSCMatrixKit>
28 filename = ckpt_1efcopt
29 restart_file = ckpt_0efcopt.ckpt
30 restart = yes
31 checkpoint = yes
32 savestate = no
33 do_energy = yes
34 do_gradient = no
35 optimize = yes
36 write_pdb = no
37 print_mole = yes
38 print_timings = yes
39
40 SCF::compute: energy accuracy = 1.2727487e-06
41
42 integral intermediate storage = 68970 bytes
43 integral cache = 15927670 bytes
44 nuclear repulsion energy = 74.3629800287
45
46 26128 integrals
47 iter 1 energy = -131.2300498168 delta = 3.90182e-01
48 26290 integrals
49 iter 2 energy = -131.2362786266 delta = 1.06997e-02
50 26067 integrals
51 iter 3 energy = -131.2371198769 delta = 4.52556e-03
52 25779 integrals
53 iter 4 energy = -131.2372444730 delta = 1.97474e-03
54 26364 integrals
55 iter 5 energy = -131.2372687814 delta = 7.63835e-04
56 26101 integrals
57 iter 6 energy = -131.2372728120 delta = 4.34006e-04
58 25684 integrals
59 iter 7 energy = -131.2372730380 delta = 1.02660e-04
60 26617 integrals
61 iter 8 energy = -131.2372732023 delta = 3.78736e-05
62 25798 integrals
63 iter 9 energy = -131.2372731981 delta = 1.03742e-05
64 25608 integrals
65 iter 10 energy = -131.2372731948 delta = 6.53456e-06
66 26734 integrals
67 iter 11 energy = -131.2372732070 delta = 1.90748e-06
68
69 HOMO is 12 A = -0.275727
70 LUMO is 13 A = 0.324182
71
72 total scf energy = -131.2372732070
73
74 SCF::compute: gradient accuracy = 1.2727487e-04
75
76 Total Gradient:
77 1 N 0.0038032964 0.0032339769 0.0317930937
78 2 H -0.0148970414 0.0041376563 -0.0134041019
79 3 C 0.0083678681 0.0096701330 -0.0045898733
80 4 C 0.0100009879 -0.0065436390 -0.0133966965
81 5 H -0.0025710831 -0.0104126393 0.0035108732
82 6 H -0.0046800224 -0.0005319503 -0.0024298241
83 7 H 0.0049803086 -0.0015264349 0.0019042859
84 8 H -0.0050043141 0.0019728972 -0.0033877570
85
86
87 following mode 0
88 lambda_p = 1.0908e-05
89 lambda_n = -0.0041882
90
91 Max Gradient : 0.0317930937 0.0001000000 no
92 Max Displacement : 0.0665718948 0.0001000000 no
93 Gradient*Displace: 0.0042408182 0.0001000000 no
94
95 taking step of size 0.207468
96
97 CLHF: changing atomic coordinates:
98 Molecular formula: C2H5N
99 molecule<Molecule>: (
100 symmetry = c1
101 unit = "angstrom"
102 { n atoms geometry }={
103 1 N [ 0.5530097723 0.0354774622 -0.9579529095]
104 2 H [ -0.2639793142 0.2377094012 -1.5571473613]
105 3 C [ 0.0397179540 -0.6867245552 0.2468935250]
106 4 C [ -0.0488969707 0.7788262096 0.5985526378]
107 5 H [ 0.8455173331 1.0287383731 -0.3173014392]
108 6 H [ -0.8844427375 -1.2278971671 0.0720563290]
109 7 H [ 0.7973418443 -1.2953340810 0.7368487036]
110 8 H [ -1.0382678815 1.1292043773 0.2667547046]
111 }
112 )
113 Atomic Masses:
114 14.00307 1.00783 12.00000 12.00000 1.00783
115 1.00783 1.00783 1.00783
116 The optimization has NOT converged.
117
118 Function Parameters:
119 value_accuracy = 8.139600e-07 (1.272749e-06)
120 gradient_accuracy = 8.139600e-05 (1.272749e-04)
121 hessian_accuracy = 0.000000e+00 (1.000000e-04)
122
123 Molecular Coordinates:
124 IntMolecularCoor Parameters:
125 update_bmat = no
126 scale_bonds = 1
127 scale_bends = 1
128 scale_tors = 1
129 scale_outs = 1
130 symmetry_tolerance = 1.000000e-05
131 simple_tolerance = 1.000000e-03
132 coordinate_tolerance = 1.000000e-07
133 have_fixed_values = 0
134 max_update_steps = 100
135 max_update_disp = 0.500000
136 have_fixed_values = 0
137
138 Molecular formula: C2H5N
139 molecule<Molecule>: (
140 symmetry = c1
141 unit = "angstrom"
142 { n atoms geometry }={
143 1 N [ 0.5530097723 0.0354774622 -0.9579529095]
144 2 H [ -0.2639793142 0.2377094012 -1.5571473613]
145 3 C [ 0.0397179540 -0.6867245552 0.2468935250]
146 4 C [ -0.0488969707 0.7788262096 0.5985526378]
147 5 H [ 0.8455173331 1.0287383731 -0.3173014392]
148 6 H [ -0.8844427375 -1.2278971671 0.0720563290]
149 7 H [ 0.7973418443 -1.2953340810 0.7368487036]
150 8 H [ -1.0382678815 1.1292043773 0.2667547046]
151 }
152 )
153 Atomic Masses:
154 14.00307 1.00783 12.00000 12.00000 1.00783
155 1.00783 1.00783 1.00783
156
157 Bonds:
158 STRE s1 1.03315 1 2 N-H
159 STRE s2 1.49556 1 3 N-C
160 STRE s3 1.50975 3 4 C-C
161 STRE s4 1.21760 1 5 N-H
162 STRE s5 1.30431 4 5 C-H
163 STRE s6 1.08513 3 6 C-H
164 STRE s7 1.08833 3 7 C-H
165 STRE s8 1.10078 4 8 C-H
166 Bends:
167 BEND b1 106.87908 2 1 3 H-N-C
168 BEND b2 74.87258 1 3 4 N-C-C
169 BEND b3 92.77516 1 5 4 N-H-C
170 BEND b4 109.59965 2 1 5 H-N-H
171 BEND b5 93.00902 3 1 5 C-N-H
172 BEND b6 88.97960 3 4 5 C-C-H
173 BEND b7 113.78624 1 3 6 N-C-H
174 BEND b8 118.14184 4 3 6 C-C-H
175 BEND b9 113.19138 1 3 7 N-C-H
176 BEND b10 118.60979 4 3 7 C-C-H
177 BEND b11 112.73785 6 3 7 H-C-H
178 BEND b12 106.94944 3 4 8 C-C-H
179 BEND b13 110.10233 5 4 8 H-C-H
180 Torsions:
181 TORS t1 -88.41414 2 1 3 4 H-N-C-C
182 TORS t2 23.11542 5 1 3 4 H-N-C-C
183 TORS t3 -21.47162 1 3 4 5 N-C-C-H
184 TORS t4 89.25650 1 3 4 8 N-C-C-H
185 TORS t5 83.05602 2 1 5 4 H-N-H-C
186 TORS t6 -26.05221 3 1 5 4 C-N-H-C
187 TORS t7 25.75539 3 4 5 1 C-C-H-N
188 TORS t8 -81.94081 8 4 5 1 H-C-H-N
189 Out of Plane:
190 OUT o1 62.89258 2 1 3 5 H-N-C-H
191 OUT o2 -63.46281 8 4 3 5 H-C-C-H
192 Followed:
193 SUM -0.1638464099
194 1.0000000000 STRE 1.21760 1 5 N-H
195 -1.0000000000 STRE 1.30431 4 5 C-H
196
197 SymmMolecularCoor Parameters:
198 change_coordinates = no
199 transform_hessian = yes
200 max_kappa2 = 10.000000
201
202 GaussianBasisSet:
203 nbasis = 20
204 nshell = 11
205 nprim = 33
206 name = "STO-3G"
207 SCF Parameters:
208 maxiter = 40
209 density_reset_frequency = 10
210 level_shift = 0.000000
211
212 CLSCF Parameters:
213 charge = 0
214 ndocc = 12
215 docc = [ 12 ]
216
217 CPU Wall
218mpqc: 0.54 0.57
219 calc: 0.52 0.54
220 compute gradient: 0.32 0.32
221 nuc rep: 0.00 0.00
222 one electron gradient: 0.03 0.03
223 overlap gradient: 0.00 0.01
224 two electron gradient: 0.29 0.29
225 contribution: 0.26 0.26
226 start thread: 0.26 0.26
227 stop thread: 0.00 0.00
228 setup: 0.03 0.03
229 vector: 0.17 0.18
230 density: 0.00 0.00
231 evals: 0.01 0.00
232 extrap: 0.00 0.01
233 fock: 0.12 0.11
234 accum: 0.00 0.00
235 ao_gmat: 0.11 0.11
236 start thread: 0.11 0.11
237 stop thread: 0.00 0.00
238 init pmax: 0.00 0.00
239 local data: 0.00 0.00
240 setup: 0.00 0.00
241 sum: 0.00 0.00
242 symm: 0.00 0.00
243 input: 0.02 0.03
244
245 End Time: Sun Jan 9 18:50:28 2005
246
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