source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ckpt_1uksxalpha.out

Candidate_v1.6.1
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: 5.6 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 18:50:31 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 Restored <UKS> from ckpt_0uksxalpha.wfn
19
20 Molecular formula HO
21
22 MPQC options:
23 matrixkit = <ReplSCMatrixKit>
24 filename = ckpt_1uksxalpha
25 restart_file = ckpt_0uksxalpha.wfn
26 restart = yes
27 checkpoint = yes
28 savestate = yes
29 do_energy = yes
30 do_gradient = yes
31 optimize = no
32 write_pdb = no
33 print_mole = yes
34 print_timings = yes
35
36 Value of the MolecularEnergy: -73.6584078679
37
38
39 SCF::compute: energy accuracy = 1.0000000e-08
40
41 nuclear repulsion energy = 4.2334179920
42
43 510 integrals
44 Total integration points = 2706
45 Integrated electron density error = -0.000255127035
46 iter 1 energy = -73.6582346113 delta = 8.75416e-01
47 510 integrals
48 Total integration points = 30890
49 Integrated electron density error = -0.000000062453
50 iter 2 energy = -73.6584078593 delta = 3.66524e-05
51 510 integrals
52 Total integration points = 30890
53 Integrated electron density error = -0.000000062442
54 iter 3 energy = -73.6584078649 delta = 1.57710e-05
55 510 integrals
56 Total integration points = 30890
57 Integrated electron density error = -0.000000062431
58 iter 4 energy = -73.6584078667 delta = 8.03783e-06
59 510 integrals
60 Total integration points = 30890
61 Integrated electron density error = -0.000000062428
62 iter 5 energy = -73.6584078673 delta = 4.24188e-06
63 510 integrals
64 Total integration points = 30890
65 Integrated electron density error = -0.000000062427
66 iter 6 energy = -73.6584078677 delta = 3.20187e-06
67 510 integrals
68 Total integration points = 30890
69 Integrated electron density error = -0.000000062429
70 iter 7 energy = -73.6584078679 delta = 4.78762e-06
71 510 integrals
72 Total integration points = 30890
73 Integrated electron density error = -0.000000062428
74 iter 8 energy = -73.6584078679 delta = 1.16427e-06
75 510 integrals
76 Total integration points = 30890
77 Integrated electron density error = -0.000000062427
78 iter 9 energy = -73.6584078679 delta = 3.22249e-07
79 510 integrals
80 Total integration points = 30890
81 Integrated electron density error = -0.000000062427
82 iter 10 energy = -73.6584078679 delta = 9.37948e-08
83 510 integrals
84 Total integration points = 30890
85 Integrated electron density error = -0.000000062427
86 iter 11 energy = -73.6584078679 delta = 2.81125e-08
87
88 <S^2>exact = 0.750000
89 <S^2> = 0.752033
90
91 total scf energy = -73.6584078679
92
93 SCF::compute: gradient accuracy = 1.0000000e-06
94
95 Total integration points = 30890
96 Integrated electron density error = -0.000000062505
97 Total Gradient:
98 1 O -0.0000000000 -0.0000000000 0.0269024734
99 2 H 0.0000000000 0.0000000000 -0.0269024734
100
101 Gradient of the MolecularEnergy:
102 1 -0.0000000000
103 2 -0.0000000000
104 3 0.0269024734
105 4 0.0000000000
106 5 0.0000000000
107 6 -0.0269024734
108
109 Unrestricted Kohn-Sham (UKS) Parameters:
110 Function Parameters:
111 value_accuracy = 8.474828e-09 (1.000000e-08) (computed)
112 gradient_accuracy = 8.474828e-07 (1.000000e-06) (computed)
113 hessian_accuracy = 0.000000e+00 (1.000000e-04)
114
115 Molecule:
116 Molecular formula: HO
117 molecule<Molecule>: (
118 symmetry = c2v
119 unit = "angstrom"
120 { n atoms geometry }={
121 1 O [ 0.0000000000 0.0000000000 0.0000000000]
122 2 H [ 0.0000000000 0.0000000000 1.0000000000]
123 }
124 )
125 Atomic Masses:
126 15.99491 1.00783
127
128 GaussianBasisSet:
129 nbasis = 6
130 nshell = 3
131 nprim = 9
132 name = "STO-3G"
133 SCF Parameters:
134 maxiter = 100
135 density_reset_frequency = 10
136 level_shift = 0.250000
137
138 UnrestrictedSCF Parameters:
139 charge = 0.0000000000
140 nalpha = 5
141 nbeta = 4
142 alpha = [ 3 0 1 1 ]
143 beta = [ 2 0 1 1 ]
144
145 Functional:
146 Standard Density Functional: XALPHA
147 Sum of Functionals:
148 +1.0000000000000000
149 XalphaFunctional: alpha = 0.70000000
150 Integrator:
151 RadialAngularIntegrator:
152 Pruned fine grid employed
153 CPU Wall
154mpqc: 1.12 1.15
155 calc: 1.09 1.12
156 compute gradient: 0.18 0.18
157 nuc rep: 0.00 0.00
158 one electron gradient: 0.00 0.00
159 overlap gradient: 0.00 0.00
160 two electron gradient: 0.18 0.17
161 grad: 0.18 0.17
162 integrate: 0.13 0.13
163 two-body: 0.01 0.00
164 vector: 0.91 0.95
165 density: 0.00 0.01
166 evals: 0.01 0.01
167 extrap: 0.02 0.02
168 fock: 0.83 0.84
169 integrate: 0.80 0.79
170 start thread: 0.00 0.00
171 stop thread: 0.00 0.00
172 input: 0.03 0.03
173
174 End Time: Sun Jan 9 18:50:32 2005
175
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