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Revision2411b4af678a686a305138b38b4a6337a086d6ba (tree)
Zeit2013-08-23 16:09:48
AutorKatsuhiko Nishimra <ktns.87@gmai...>
CommiterKatsuhiko Nishimra

Log Message

Test for GEDIIS optimization is added. #31854

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1494 1136aad2-a195-0410-b898-f5ea1d11b9d8

Ändern Zusammenfassung

Diff

--- /dev/null
+++ b/test/c2h6_pm3pddg_opt_gediis.dat
@@ -0,0 +1,1801 @@
1+
2+
3+ >>>>> Welcome to the MolDS world at 2013/8/23(Fri.) 16:8:3 <<<<<
4+
5+
6+********** START: Parse input **********
7+ Total number of atoms: 8
8+ Total number of valence AOs: 14
9+ Total number of valence electrons: 14
10+
11+ | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
12+ Atom coordinates: 0 C -1.889726e-01 1.889726e-01 0.000000e+00 -1.000000e-01 1.000000e-01 0.000000e+00
13+ Atom coordinates: 1 C 3.200818e+00 0.000000e+00 -1.889726e-01 1.693800e+00 0.000000e+00 -1.000000e-01
14+ Atom coordinates: 2 H -7.199857e-01 2.156367e+00 0.000000e+00 -3.810000e-01 1.141100e+00 0.000000e+00
15+ Atom coordinates: 3 H -5.066356e-01 -9.836025e-01 -1.703777e+00 -2.681000e-01 -5.205000e-01 -9.016000e-01
16+ Atom coordinates: 4 H -6.956082e-01 -8.928956e-01 1.514804e+00 -3.681000e-01 -4.725000e-01 8.016000e-01
17+ Atom coordinates: 5 H 3.688556e+00 9.826576e-01 -1.702076e+00 1.951900e+00 5.200000e-01 -9.007000e-01
18+ Atom coordinates: 6 H 3.499584e+00 1.001555e+00 1.513104e+00 1.851900e+00 5.300000e-01 8.007000e-01
19+ Atom coordinates: 7 H 3.310611e+00 -1.965504e+00 -1.889726e-01 1.751900e+00 -1.040100e+00 -1.000000e-01
20+
21+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
22+ Center of Mass: 1.490536e+00 8.549128e-02 -9.448631e-02 7.887578e-01 4.524004e-02 -5.000000e-02
23+
24+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
25+ Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
26+
27+ SCF conditions:
28+ Max iterations: 50
29+ RMS density: 1.000000e-06
30+ Damping threshold: 1.000000e+00
31+ Damping weight: 0.000000e+00
32+ DIIS number of error vectors: 5
33+ DIIS starting error: 1.000000e-01
34+ DIIS ending error: 2.000000e-08
35+ van der Waals (vdW) correction: no
36+
37+ Memory conditions:
38+ Heap limit: 2.560000e+02[MB]
39+
40+ Optimization conditions:
41+ Method: GEDIIS
42+ Total steps: 50
43+ Electronic eigenstate: 0
44+ Max gradient: 0.000450
45+ Rms gradient: 0.000300
46+ Initial trust radius: 0.300000
47+ Max size of the optimization step: 0.300000
48+
49+Input terms:
50+theory | pm3/pddg | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
51+damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | optimization |
52+method | gediis | total_steps | 50 | electronic_state | 0 | max_gradient | 0.00045 | rms_gradient | 0.00030 |
53+optimization_end | geometry | c | -0.1000 | 0.1000 | 0.0000 | c | 1.6938 | 0.0000 | -0.1000 |
54+h | -0.381 | 1.1411 | 0.0000 | h | -0.2681 | -0.5205 | -0.9016 | h | -0.3681 |
55+-0.4725 | 0.8016 | h | 1.9519 | 0.5200 | -0.9007 | h | 1.8519 | 0.5300 | 0.8007 |
56+h | 1.7519 | -1.0401 | -0.1000 | geometry_end |
57+
58+********** DONE: Parse input ***********
59+
60+
61+********** START: Geometry optimization **********
62+********** START: PM3/PDDG-SCF **********
63+ | RMS density | DIIS error | DIIS on/off | damping on/off |
64+ SCF iter 0 3.779645e-01 0.000000e+00
65+ SCF iter 1 1.268788e-01 0.000000e+00
66+ SCF iter 2 6.813041e-02 3.625677e-01
67+ SCF iter 3 3.735853e-02 2.567713e-01
68+ SCF iter 4 2.054963e-02 1.606437e-01
69+ SCF iter 5 1.131954e-02 9.305247e-02
70+ SCF iter 6 9.751853e-05 5.212422e-02 on
71+ SCF iter 7 1.927478e-05 4.457894e-04 on
72+ SCF iter 8 7.018041e-06 1.028232e-04 on
73+ SCF iter 9 3.005619e-06 3.499462e-05 on
74+ SCF iter 10 9.523678e-07 1.153050e-05 on
75+
76+
77+
78+ PM3/PDDG-SCF met convergence criterion(^^b
79+
80+
81+ | i-th | occ/unocc | e[a.u.] | e[eV] |
82+ Energy of MO: 0 occ -1.259927e+00 -3.428464e+01
83+ Energy of MO: 1 occ -8.922997e-01 -2.428091e+01
84+ Energy of MO: 2 occ -5.710686e-01 -1.553969e+01
85+ Energy of MO: 3 occ -5.495756e-01 -1.495483e+01
86+ Energy of MO: 4 occ -4.834403e-01 -1.315518e+01
87+ Energy of MO: 5 occ -4.681431e-01 -1.273892e+01
88+ Energy of MO: 6 occ -4.113055e-01 -1.119228e+01
89+ Energy of MO: 7 unocc 9.040467e-02 2.460056e+00
90+ Energy of MO: 8 unocc 1.450769e-01 3.947774e+00
91+ Energy of MO: 9 unocc 1.572433e-01 4.278841e+00
92+ Energy of MO: 10 unocc 1.819101e-01 4.950066e+00
93+ Energy of MO: 11 unocc 1.930776e-01 5.253950e+00
94+ Energy of MO: 12 unocc 1.943505e-01 5.288589e+00
95+ Energy of MO: 13 unocc 2.057982e-01 5.600099e+00
96+
97+ | [a.u.] | [eV] |
98+ Electronic energy(SCF): -1.224512e+01 -3.332094e+02
99+ Note that this electronic energy includes core-repulsions.
100+
101+ | [a.u.] | [eV] |
102+ Core repulsion energy: 2.142362e+01 5.829710e+02
103+
104+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
105+ Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01
106+
107+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
108+ Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01
109+
110+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
111+ Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01
112+
113+ | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
114+ Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01
115+ Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01
116+ Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01
117+ Mulliken charge(SCF): 0 3 H 1.000000e+00 9.015896e-02
118+ Mulliken charge(SCF): 0 4 H 1.000000e+00 9.227289e-02
119+ Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02
120+ Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02
121+ Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01
122+
123+ Elapsed time(omp) for the SCF = 0.089677[s].
124+********** DONE: PM3/PDDG-SCF **********
125+
126+
127+
128+========== START: GEDIIS step 1
129+
130+GEDIIS history is not sufficient.
131+Taking RFO step.
132+Lowest eigenvalue of the augmented Hessian = -0.041555
133+2nd lowest eigenvalue of the augmented Hessian = 1.000000
134+3rd lowest eigenvalue of the augmented Hessian = 1.000000
135+Calculated RFO step size = 0.199742
136+Trust radius is 0.300000
137+
138+actual energy change = -3.136514e-02
139+expected energy change = -2.077746e-02
140+actual/expected energy change = 1.509575
141+ | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
142+ Atom coordinates: 0 C -1.018782e-01 1.860706e-01 -5.958541e-02 -5.391159e-02 9.846434e-02 -3.153124e-02
143+ Atom coordinates: 1 C 3.082229e+00 -1.058610e-03 -1.291652e-01 1.631045e+00 -5.601924e-04 -6.835128e-02
144+ Atom coordinates: 2 H -7.262879e-01 2.157269e+00 -9.416660e-04 -3.843350e-01 1.141577e+00 -4.983082e-04
145+ Atom coordinates: 3 H -5.247671e-01 -9.697831e-01 -1.701785e+00 -2.776948e-01 -5.131871e-01 -9.005457e-01
146+ Atom coordinates: 4 H -7.135329e-01 -9.111423e-01 1.556784e+00 -3.775853e-01 -4.821557e-01 8.238148e-01
147+ Atom coordinates: 5 H 3.715909e+00 1.015790e+00 -1.764954e+00 1.966374e+00 5.375331e-01 -9.339735e-01
148+ Atom coordinates: 6 H 3.522512e+00 1.005327e+00 1.532309e+00 1.864033e+00 5.319964e-01 8.108629e-01
149+ Atom coordinates: 7 H 3.334183e+00 -1.994924e+00 -1.885526e-01 1.764374e+00 -1.055668e+00 -9.977773e-02
150+
151+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
152+ Center of Mass: 1.479012e+00 8.404204e-02 -9.440507e-02 7.826594e-01 4.447313e-02 -4.995701e-02
153+
154+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
155+ Center of Core: 1.479015e+00 8.404448e-02 -9.440506e-02 7.826611e-01 4.447442e-02 -4.995701e-02
156+
157+ | i-th | occ/unocc | e[a.u.] | e[eV] |
158+ Energy of MO: 0 occ -1.264499e+00 -3.440905e+01
159+ Energy of MO: 1 occ -8.734271e-01 -2.376735e+01
160+ Energy of MO: 2 occ -5.712707e-01 -1.554519e+01
161+ Energy of MO: 3 occ -5.468360e-01 -1.488028e+01
162+ Energy of MO: 4 occ -4.681962e-01 -1.274037e+01
163+ Energy of MO: 5 occ -4.602040e-01 -1.252289e+01
164+ Energy of MO: 6 occ -4.367181e-01 -1.188380e+01
165+ Energy of MO: 7 unocc 1.170424e-01 3.184912e+00
166+ Energy of MO: 8 unocc 1.473531e-01 4.009715e+00
167+ Energy of MO: 9 unocc 1.588574e-01 4.322765e+00
168+ Energy of MO: 10 unocc 1.754122e-01 4.773247e+00
169+ Energy of MO: 11 unocc 1.845414e-01 5.021668e+00
170+ Energy of MO: 12 unocc 1.911855e-01 5.202465e+00
171+ Energy of MO: 13 unocc 2.002868e-01 5.450124e+00
172+
173+ | [a.u.] | [eV] |
174+ Electronic energy(SCF): -1.227649e+01 -3.340629e+02
175+ Note that this electronic energy includes core-repulsions.
176+
177+ | [a.u.] | [eV] |
178+ Core repulsion energy: 2.148266e+01 5.845776e+02
179+
180+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
181+ Total Dipole moment(SCF): -2.680287e-02 1.247572e-01 -3.075572e-02 1.312580e-01 -6.812612e-02 3.171013e-01 -7.817326e-02 3.336247e-01
182+
183+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
184+ Electronic Dipole moment(SCF): 1.499877e-01 2.587946e-01 -3.028432e-02 3.006461e-01 3.812307e-01 6.577903e-01 -7.697508e-02 7.641663e-01
185+
186+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
187+ Core Dipole moment: -1.767905e-01 -1.340373e-01 -4.714008e-04 2.218584e-01 -4.493568e-01 -3.406890e-01 -1.198181e-03 5.639078e-01
188+
189+ | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
190+ Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.991889e-01
191+ Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.790596e-01
192+ Mulliken charge(SCF): 0 2 H 1.000000e+00 1.087202e-01
193+ Mulliken charge(SCF): 0 3 H 1.000000e+00 8.922144e-02
194+ Mulliken charge(SCF): 0 4 H 1.000000e+00 8.636164e-02
195+ Mulliken charge(SCF): 0 5 H 1.000000e+00 9.525288e-02
196+ Mulliken charge(SCF): 0 6 H 1.000000e+00 9.478827e-02
197+ Mulliken charge(SCF): 0 7 H 1.000000e+00 1.039041e-01
198+
199+
200+ ====== Optimization Logs ======
201+ Energy difference: -3.136514e-02 [a.u.]
202+ Max gradient: 1.235168e-01 [a.u.]
203+ Rms gradient: 4.246652e-02 [a.u.]
204+
205+
206+
207+========== START: GEDIIS step 2
208+
209+GEDIIS coefficients contains negative value.
210+Taking RFO step.
211+Lowest eigenvalue of the augmented Hessian = -0.037153
212+2nd lowest eigenvalue of the augmented Hessian = 0.422547
213+3rd lowest eigenvalue of the augmented Hessian = 1.000000
214+Calculated RFO step size = 0.293261
215+Trust radius is 0.300000
216+
217+actual energy change = -1.802074e-02
218+expected energy change = -1.857656e-02
219+actual/expected energy change = 0.970080
220+ | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
221+ Atom coordinates: 0 C 5.051054e-02 1.725328e-01 -1.167382e-01 2.672903e-02 9.130042e-02 -6.177521e-02
222+ Atom coordinates: 1 C 2.873413e+00 1.743919e-02 -8.401480e-02 1.520545e+00 9.228420e-03 -4.445872e-02
223+ Atom coordinates: 2 H -7.315387e-01 2.146321e+00 -9.382952e-03 -3.871136e-01 1.135784e+00 -4.965244e-03
224+ Atom coordinates: 3 H -5.641812e-01 -9.515746e-01 -1.710459e+00 -2.985518e-01 -5.035516e-01 -9.051357e-01
225+ Atom coordinates: 4 H -7.217382e-01 -9.131433e-01 1.586533e+00 -3.819274e-01 -4.832146e-01 8.395573e-01
226+ Atom coordinates: 5 H 3.726473e+00 1.033702e+00 -1.806119e+00 1.971965e+00 5.470116e-01 -9.557568e-01
227+ Atom coordinates: 6 H 3.574511e+00 1.014560e+00 1.573694e+00 1.891550e+00 5.368818e-01 8.327628e-01
228+ Atom coordinates: 7 H 3.380919e+00 -2.032287e+00 -1.894042e-01 1.789105e+00 -1.075440e+00 -1.002284e-01
229+
230+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
231+ Center of Mass: 1.458364e+00 8.585697e-02 -9.879696e-02 7.717330e-01 4.543355e-02 -5.228110e-02
232+
233+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
234+ Center of Core: 1.458365e+00 8.585960e-02 -9.879741e-02 7.717336e-01 4.543494e-02 -5.228134e-02
235+
236+ | i-th | occ/unocc | e[a.u.] | e[eV] |
237+ Energy of MO: 0 occ -1.286776e+00 -3.501524e+01
238+ Energy of MO: 1 occ -8.457143e-01 -2.301324e+01
239+ Energy of MO: 2 occ -5.741426e-01 -1.562334e+01
240+ Energy of MO: 3 occ -5.472186e-01 -1.489069e+01
241+ Energy of MO: 4 occ -4.998981e-01 -1.360303e+01
242+ Energy of MO: 5 occ -4.417800e-01 -1.202154e+01
243+ Energy of MO: 6 occ -4.223537e-01 -1.149292e+01
244+ Energy of MO: 7 unocc 1.375516e-01 3.743000e+00
245+ Energy of MO: 8 unocc 1.487751e-01 4.048409e+00
246+ Energy of MO: 9 unocc 1.536232e-01 4.180332e+00
247+ Energy of MO: 10 unocc 1.695307e-01 4.613201e+00
248+ Energy of MO: 11 unocc 1.784247e-01 4.855221e+00
249+ Energy of MO: 12 unocc 1.837007e-01 4.998790e+00
250+ Energy of MO: 13 unocc 1.986203e-01 5.404778e+00
251+
252+ | [a.u.] | [eV] |
253+ Electronic energy(SCF): -1.229451e+01 -3.345532e+02
254+ Note that this electronic energy includes core-repulsions.
255+
256+ | [a.u.] | [eV] |
257+ Core repulsion energy: 2.171391e+01 5.908703e+02
258+
259+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
260+ Total Dipole moment(SCF): 4.808242e-02 1.157954e-01 -1.615465e-02 1.264179e-01 1.222133e-01 2.943227e-01 -4.106103e-02 3.213222e-01
261+
262+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
263+ Electronic Dipole moment(SCF): 1.050558e-01 2.603646e-01 -4.116888e-02 2.837628e-01 2.670253e-01 6.617809e-01 -1.046409e-01 7.212532e-01
264+
265+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
266+ Core Dipole moment: -5.697341e-02 -1.445692e-01 2.501423e-02 1.573910e-01 -1.448120e-01 -3.674583e-01 6.357984e-02 4.000481e-01
267+
268+ | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
269+ Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.717262e-01
270+ Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.647840e-01
271+ Mulliken charge(SCF): 0 2 H 1.000000e+00 1.012965e-01
272+ Mulliken charge(SCF): 0 3 H 1.000000e+00 8.768614e-02
273+ Mulliken charge(SCF): 0 4 H 1.000000e+00 7.754905e-02
274+ Mulliken charge(SCF): 0 5 H 1.000000e+00 8.450096e-02
275+ Mulliken charge(SCF): 0 6 H 1.000000e+00 9.057319e-02
276+ Mulliken charge(SCF): 0 7 H 1.000000e+00 9.490432e-02
277+
278+
279+ ====== Optimization Logs ======
280+ Energy difference: -1.802074e-02 [a.u.]
281+ Max gradient: 9.653856e-02 [a.u.]
282+ Rms gradient: 2.687443e-02 [a.u.]
283+
284+
285+
286+========== START: GEDIIS step 3
287+
288+GEDIIS history is not sufficient.
289+Taking RFO step.
290+Lowest eigenvalue of the augmented Hessian = -0.003292
291+2nd lowest eigenvalue of the augmented Hessian = 0.495485
292+3rd lowest eigenvalue of the augmented Hessian = 1.000000
293+Calculated RFO step size = 0.056675
294+Trust radius is 0.300000
295+
296+actual energy change = -2.222913e-03
297+expected energy change = -1.646013e-03
298+actual/expected energy change = 1.350483
299+ | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
300+ Atom coordinates: 0 C 2.408469e-02 1.720946e-01 -9.918461e-02 1.274507e-02 9.106852e-02 -5.248623e-02
301+ Atom coordinates: 1 C 2.899543e+00 1.772337e-02 -9.478624e-02 1.534372e+00 9.378803e-03 -5.015872e-02
302+ Atom coordinates: 2 H -7.267310e-01 2.133732e+00 -1.461115e-02 -3.845695e-01 1.129122e+00 -7.731887e-03
303+ Atom coordinates: 3 H -5.709654e-01 -9.496314e-01 -1.714051e+00 -3.021419e-01 -5.025233e-01 -9.070367e-01
304+ Atom coordinates: 4 H -7.153682e-01 -9.024074e-01 1.572617e+00 -3.785566e-01 -4.775334e-01 8.321932e-01
305+ Atom coordinates: 5 H 3.716874e+00 1.024025e+00 -1.787933e+00 1.966885e+00 5.418908e-01 -9.461336e-01
306+ Atom coordinates: 6 H 3.578228e+00 1.009637e+00 1.570323e+00 1.893517e+00 5.342766e-01 8.309792e-01
307+ Atom coordinates: 7 H 3.382703e+00 -2.017623e+00 -1.882645e-01 1.790049e+00 -1.067680e+00 -9.962528e-02
308+
309+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
310+ Center of Mass: 1.458256e+00 8.580060e-02 -9.631524e-02 7.716758e-01 4.540372e-02 -5.096783e-02
311+
312+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
313+ Center of Core: 1.458257e+00 8.580323e-02 -9.631544e-02 7.716763e-01 4.540511e-02 -5.096793e-02
314+
315+ | i-th | occ/unocc | e[a.u.] | e[eV] |
316+ Energy of MO: 0 occ -1.284867e+00 -3.496330e+01
317+ Energy of MO: 1 occ -8.523825e-01 -2.319469e+01
318+ Energy of MO: 2 occ -5.724612e-01 -1.557759e+01
319+ Energy of MO: 3 occ -5.487359e-01 -1.493198e+01
320+ Energy of MO: 4 occ -4.936554e-01 -1.343315e+01
321+ Energy of MO: 5 occ -4.451960e-01 -1.211450e+01
322+ Energy of MO: 6 occ -4.285238e-01 -1.166082e+01
323+ Energy of MO: 7 unocc 1.373054e-01 3.736300e+00
324+ Energy of MO: 8 unocc 1.498948e-01 4.078878e+00
325+ Energy of MO: 9 unocc 1.592262e-01 4.332800e+00
326+ Energy of MO: 10 unocc 1.714679e-01 4.665917e+00
327+ Energy of MO: 11 unocc 1.750762e-01 4.764105e+00
328+ Energy of MO: 12 unocc 1.864207e-01 5.072807e+00
329+ Energy of MO: 13 unocc 1.981057e-01 5.390774e+00
330+
331+ | [a.u.] | [eV] |
332+ Electronic energy(SCF): -1.229673e+01 -3.346137e+02
333+ Note that this electronic energy includes core-repulsions.
334+
335+ | [a.u.] | [eV] |
336+ Core repulsion energy: 2.170727e+01 5.906896e+02
337+
338+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
339+ Total Dipole moment(SCF): 3.886984e-02 1.083448e-01 -1.821745e-02 1.165390e-01 9.879730e-02 2.753851e-01 -4.630414e-02 2.962126e-01
340+
341+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
342+ Electronic Dipole moment(SCF): 9.521547e-02 2.525869e-01 -2.883057e-02 2.714725e-01 2.420136e-01 6.420119e-01 -7.328001e-02 6.900144e-01
343+
344+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
345+ Core Dipole moment: -5.634563e-02 -1.442421e-01 1.061312e-02 1.552200e-01 -1.432163e-01 -3.666269e-01 2.697587e-02 3.945299e-01
346+
347+ | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
348+ Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.736266e-01
349+ Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667007e-01
350+ Mulliken charge(SCF): 0 2 H 1.000000e+00 1.013217e-01
351+ Mulliken charge(SCF): 0 3 H 1.000000e+00 8.687830e-02
352+ Mulliken charge(SCF): 0 4 H 1.000000e+00 8.027834e-02
353+ Mulliken charge(SCF): 0 5 H 1.000000e+00 8.660519e-02
354+ Mulliken charge(SCF): 0 6 H 1.000000e+00 9.009811e-02
355+ Mulliken charge(SCF): 0 7 H 1.000000e+00 9.514567e-02
356+
357+
358+ ====== Optimization Logs ======
359+ Energy difference: -2.222913e-03 [a.u.]
360+ Max gradient: 3.011362e-02 [a.u.]
361+ Rms gradient: 1.379044e-02 [a.u.]
362+
363+
364+
365+========== START: GEDIIS step 4
366+
367+GEDIIS coefficients contains negative value.
368+Taking RFO step.
369+Lowest eigenvalue of the augmented Hessian = -0.003478
370+2nd lowest eigenvalue of the augmented Hessian = 0.455108
371+3rd lowest eigenvalue of the augmented Hessian = 0.826874
372+Calculated RFO step size = 0.083981
373+Trust radius is 0.300000
374+
375+actual energy change = -2.499199e-03
376+expected energy change = -1.738839e-03
377+actual/expected energy change = 1.437281
378+ | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
379+ Atom coordinates: 0 C 1.943283e-02 1.638557e-01 -8.119892e-02 1.028341e-02 8.670869e-02 -4.296862e-02
380+ Atom coordinates: 1 C 2.889914e+00 2.329138e-02 -1.038870e-01 1.529276e+00 1.232526e-02 -5.497462e-02
381+ Atom coordinates: 2 H -7.182428e-01 2.103528e+00 -2.913622e-02 -3.800777e-01 1.113139e+00 -1.541822e-02
382+ Atom coordinates: 3 H -5.986181e-01 -9.375905e-01 -1.723406e+00 -3.167750e-01 -4.961515e-01 -9.119870e-01
383+ Atom coordinates: 4 H -7.048569e-01 -8.794604e-01 1.552582e+00 -3.729942e-01 -4.653904e-01 8.215910e-01
384+ Atom coordinates: 5 H 3.697510e+00 1.007146e+00 -1.758409e+00 1.956638e+00 5.329587e-01 -9.305097e-01
385+ Atom coordinates: 6 H 3.601687e+00 9.991186e-01 1.572652e+00 1.905931e+00 5.287108e-01 8.322115e-01
386+ Atom coordinates: 7 H 3.401542e+00 -1.992339e+00 -1.850880e-01 1.800018e+00 -1.054301e+00 -9.794433e-02
387+
388+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
389+ Center of Mass: 1.453030e+00 8.482328e-02 -9.306410e-02 7.689104e-01 4.488655e-02 -4.924740e-02
390+
391+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
392+ Center of Core: 1.453031e+00 8.482581e-02 -9.306395e-02 7.689106e-01 4.488788e-02 -4.924732e-02
393+
394+ | i-th | occ/unocc | e[a.u.] | e[eV] |
395+ Energy of MO: 0 occ -1.290270e+00 -3.511031e+01
396+ Energy of MO: 1 occ -8.580032e-01 -2.334764e+01
397+ Energy of MO: 2 occ -5.706416e-01 -1.552807e+01
398+ Energy of MO: 3 occ -5.527806e-01 -1.504205e+01
399+ Energy of MO: 4 occ -4.965469e-01 -1.351184e+01
400+ Energy of MO: 5 occ -4.442286e-01 -1.208817e+01
401+ Energy of MO: 6 occ -4.315861e-01 -1.174415e+01
402+ Energy of MO: 7 unocc 1.380535e-01 3.756657e+00
403+ Energy of MO: 8 unocc 1.524091e-01 4.147296e+00
404+ Energy of MO: 9 unocc 1.625866e-01 4.424241e+00
405+ Energy of MO: 10 unocc 1.698114e-01 4.620841e+00
406+ Energy of MO: 11 unocc 1.773861e-01 4.826960e+00
407+ Energy of MO: 12 unocc 1.899711e-01 5.169418e+00
408+ Energy of MO: 13 unocc 1.973021e-01 5.368906e+00
409+
410+ | [a.u.] | [eV] |
411+ Electronic energy(SCF): -1.229923e+01 -3.346817e+02
412+ Note that this electronic energy includes core-repulsions.
413+
414+ | [a.u.] | [eV] |
415+ Core repulsion energy: 2.178571e+01 5.928241e+02
416+
417+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
418+ Total Dipole moment(SCF): 3.705868e-02 9.120237e-02 -1.443921e-02 9.949728e-02 9.419379e-02 2.318133e-01 -3.670083e-02 2.528969e-01
419+
420+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
421+ Electronic Dipole moment(SCF): 6.307946e-02 2.297732e-01 -6.186268e-03 2.383548e-01 1.603320e-01 5.840253e-01 -1.572393e-02 6.058375e-01
422+
423+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
424+ Core Dipole moment: -2.602078e-02 -1.385708e-01 -8.252946e-03 1.412341e-01 -6.613823e-02 -3.522119e-01 -2.097690e-02 3.589812e-01
425+
426+ | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
427+ Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.695844e-01
428+ Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.657374e-01
429+ Mulliken charge(SCF): 0 2 H 1.000000e+00 9.885586e-02
430+ Mulliken charge(SCF): 0 3 H 1.000000e+00 8.531352e-02
431+ Mulliken charge(SCF): 0 4 H 1.000000e+00 8.268268e-02
432+ Mulliken charge(SCF): 0 5 H 1.000000e+00 8.706650e-02
433+ Mulliken charge(SCF): 0 6 H 1.000000e+00 8.843018e-02
434+ Mulliken charge(SCF): 0 7 H 1.000000e+00 9.297308e-02
435+
436+
437+ ====== Optimization Logs ======
438+ Energy difference: -2.499199e-03 [a.u.]
439+ Max gradient: 1.802741e-02 [a.u.]
440+ Rms gradient: 9.797423e-03 [a.u.]
441+
442+
443+
444+========== START: GEDIIS step 5
445+
446+GEDIIS history is not sufficient.
447+Taking RFO step.
448+Lowest eigenvalue of the augmented Hessian = -0.002164
449+2nd lowest eigenvalue of the augmented Hessian = 0.236908
450+3rd lowest eigenvalue of the augmented Hessian = 0.838349
451+Calculated RFO step size = 0.089999
452+Trust radius is 0.300000
453+
454+actual energy change = -1.329674e-03
455+expected energy change = -1.081790e-03
456+actual/expected energy change = 1.229143
457+ | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
458+ Atom coordinates: 0 C 2.992020e-02 1.498069e-01 -7.553352e-02 1.583309e-02 7.927439e-02 -3.997062e-02
459+ Atom coordinates: 1 C 2.865820e+00 2.937736e-02 -1.093529e-01 1.516527e+00 1.554583e-02 -5.786704e-02
460+ Atom coordinates: 2 H -7.108875e-01 2.073279e+00 -4.579815e-02 -3.761855e-01 1.097132e+00 -2.423534e-02
461+ Atom coordinates: 3 H -6.336440e-01 -9.185562e-01 -1.732664e+00 -3.353100e-01 -4.860790e-01 -9.168865e-01
462+ Atom coordinates: 4 H -7.005035e-01 -8.590412e-01 1.542832e+00 -3.706905e-01 -4.545850e-01 8.164317e-01
463+ Atom coordinates: 5 H 3.680013e+00 9.923472e-01 -1.732965e+00 1.947379e+00 5.251275e-01 -9.170457e-01
464+ Atom coordinates: 6 H 3.629186e+00 9.851548e-01 1.576196e+00 1.920483e+00 5.213215e-01 8.340870e-01
465+ Atom coordinates: 7 H 3.428463e+00 -1.964818e+00 -1.786047e-01 1.814265e+00 -1.039737e+00 -9.451352e-02
466+
467+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
468+ Center of Mass: 1.448051e+00 8.190956e-02 -9.299109e-02 7.662757e-01 4.334467e-02 -4.920876e-02
469+
470+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
471+ Center of Core: 1.448051e+00 8.191178e-02 -9.299093e-02 7.662757e-01 4.334585e-02 -4.920868e-02
472+
473+ | i-th | occ/unocc | e[a.u.] | e[eV] |
474+ Energy of MO: 0 occ -1.297479e+00 -3.530649e+01
475+ Energy of MO: 1 occ -8.613893e-01 -2.343978e+01
476+ Energy of MO: 2 occ -5.689867e-01 -1.548304e+01
477+ Energy of MO: 3 occ -5.565941e-01 -1.514582e+01
478+ Energy of MO: 4 occ -5.036479e-01 -1.370507e+01
479+ Energy of MO: 5 occ -4.409445e-01 -1.199881e+01
480+ Energy of MO: 6 occ -4.319315e-01 -1.175355e+01
481+ Energy of MO: 7 unocc 1.391189e-01 3.785649e+00
482+ Energy of MO: 8 unocc 1.548921e-01 4.214863e+00
483+ Energy of MO: 9 unocc 1.629424e-01 4.433925e+00
484+ Energy of MO: 10 unocc 1.673686e-01 4.554369e+00
485+ Energy of MO: 11 unocc 1.816904e-01 4.944088e+00
486+ Energy of MO: 12 unocc 1.921546e-01 5.228836e+00
487+ Energy of MO: 13 unocc 1.969902e-01 5.360418e+00
488+
489+ | [a.u.] | [eV] |
490+ Electronic energy(SCF): -1.230056e+01 -3.347179e+02
491+ Note that this electronic energy includes core-repulsions.
492+
493+ | [a.u.] | [eV] |
494+ Core repulsion energy: 2.187969e+01 5.953813e+02
495+
496+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
497+ Total Dipole moment(SCF): 2.950234e-02 7.389427e-02 -4.050134e-03 7.966903e-02 7.498749e-02 1.878205e-01 -1.029441e-02 2.024985e-01
498+
499+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
500+ Electronic Dipole moment(SCF): 2.663189e-02 1.955571e-01 4.626478e-03 1.974164e-01 6.769153e-02 4.970566e-01 1.175934e-02 5.017825e-01
501+
502+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
503+ Core Dipole moment: 2.870450e-03 -1.216628e-01 -8.676611e-03 1.220056e-01 7.295958e-03 -3.092361e-01 -2.205375e-02 3.101073e-01
504+
505+ | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
506+ Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.636666e-01
507+ Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.631356e-01
508+ Mulliken charge(SCF): 0 2 H 1.000000e+00 9.525431e-02
509+ Mulliken charge(SCF): 0 3 H 1.000000e+00 8.432433e-02
510+ Mulliken charge(SCF): 0 4 H 1.000000e+00 8.384509e-02
511+ Mulliken charge(SCF): 0 5 H 1.000000e+00 8.662244e-02
512+ Mulliken charge(SCF): 0 6 H 1.000000e+00 8.670203e-02
513+ Mulliken charge(SCF): 0 7 H 1.000000e+00 9.005401e-02
514+
515+
516+ ====== Optimization Logs ======
517+ Energy difference: -1.329674e-03 [a.u.]
518+ Max gradient: 1.211386e-02 [a.u.]
519+ Rms gradient: 6.016376e-03 [a.u.]
520+
521+
522+
523+========== START: GEDIIS step 6
524+
525+Taking GEDIIS step.
526+Taking RFO step.
527+Lowest eigenvalue of the augmented Hessian = -0.000626
528+2nd lowest eigenvalue of the augmented Hessian = 0.181699
529+3rd lowest eigenvalue of the augmented Hessian = 0.827881
530+Calculated RFO step size = 0.043007
531+Trust radius is 0.300000
532+
533+actual energy change = -3.100328e-04
534+expected energy change = -3.633666e-04
535+actual/expected energy change = 0.853223
536+ | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
537+ Atom coordinates: 0 C 3.549388e-02 1.414361e-01 -8.050323e-02 1.878255e-02 7.484478e-02 -4.260048e-02
538+ Atom coordinates: 1 C 2.859856e+00 3.062872e-02 -1.085348e-01 1.513371e+00 1.620802e-02 -5.743413e-02
539+ Atom coordinates: 2 H -7.094513e-01 2.065363e+00 -5.234073e-02 -3.754255e-01 1.092943e+00 -2.769752e-02
540+ Atom coordinates: 3 H -6.495177e-01 -9.080172e-01 -1.736025e+00 -3.437100e-01 -4.805020e-01 -9.186649e-01
541+ Atom coordinates: 4 H -7.057361e-01 -8.557099e-01 1.548763e+00 -3.734595e-01 -4.528221e-01 8.195698e-01
542+ Atom coordinates: 5 H 3.678100e+00 9.906347e-01 -1.729842e+00 1.946367e+00 5.242213e-01 -9.153931e-01
543+ Atom coordinates: 6 H 3.637414e+00 9.770946e-01 1.575897e+00 1.924837e+00 5.170562e-01 8.339290e-01
544+ Atom coordinates: 7 H 3.442209e+00 -1.953880e+00 -1.733043e-01 1.821538e+00 -1.033949e+00 -9.170871e-02
545+
546+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
547+ Center of Mass: 1.447909e+00 7.930446e-02 -9.451024e-02 7.662002e-01 4.196611e-02 -5.001266e-02
548+
549+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
550+ Center of Core: 1.447909e+00 7.930640e-02 -9.451024e-02 7.662002e-01 4.196714e-02 -5.001267e-02
551+
552+ | i-th | occ/unocc | e[a.u.] | e[eV] |
553+ Energy of MO: 0 occ -1.298741e+00 -3.534083e+01
554+ Energy of MO: 1 occ -8.620567e-01 -2.345795e+01
555+ Energy of MO: 2 occ -5.680605e-01 -1.545784e+01
556+ Energy of MO: 3 occ -5.573764e-01 -1.516711e+01
557+ Energy of MO: 4 occ -5.060559e-01 -1.377059e+01
558+ Energy of MO: 5 occ -4.394763e-01 -1.195886e+01
559+ Energy of MO: 6 occ -4.318762e-01 -1.175204e+01
560+ Energy of MO: 7 unocc 1.392696e-01 3.789750e+00
561+ Energy of MO: 8 unocc 1.556199e-01 4.234666e+00
562+ Energy of MO: 9 unocc 1.627178e-01 4.427813e+00
563+ Energy of MO: 10 unocc 1.664733e-01 4.530005e+00
564+ Energy of MO: 11 unocc 1.829564e-01 4.978537e+00
565+ Energy of MO: 12 unocc 1.925295e-01 5.239037e+00
566+ Energy of MO: 13 unocc 1.966717e-01 5.351752e+00
567+
568+ | [a.u.] | [eV] |
569+ Electronic energy(SCF): -1.230105e+01 -3.347312e+02
570+ Note that this electronic energy includes core-repulsions.
571+
572+ | [a.u.] | [eV] |
573+ Core repulsion energy: 2.189507e+01 5.958000e+02
574+
575+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
576+ Total Dipole moment(SCF): 1.739127e-02 6.778264e-02 6.303307e-04 6.998099e-02 4.420421e-02 1.722863e-01 1.602141e-03 1.778740e-01
577+
578+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
579+ Electronic Dipole moment(SCF): 1.369299e-02 1.743283e-01 4.914561e-04 1.748659e-01 3.480412e-02 4.430984e-01 1.249157e-03 4.444650e-01
580+
581+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
582+ Core Dipole moment: 3.698277e-03 -1.065457e-01 1.388746e-04 1.066099e-01 9.400084e-03 -2.708121e-01 3.529840e-04 2.709755e-01
583+
584+ | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
585+ Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.619195e-01
586+ Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.617865e-01
587+ Mulliken charge(SCF): 0 2 H 1.000000e+00 9.352907e-02
588+ Mulliken charge(SCF): 0 3 H 1.000000e+00 8.455037e-02
589+ Mulliken charge(SCF): 0 4 H 1.000000e+00 8.389651e-02
590+ Mulliken charge(SCF): 0 5 H 1.000000e+00 8.634236e-02
591+ Mulliken charge(SCF): 0 6 H 1.000000e+00 8.640902e-02
592+ Mulliken charge(SCF): 0 7 H 1.000000e+00 8.897866e-02
593+
594+
595+ ====== Optimization Logs ======
596+ Energy difference: -4.889739e-04 [a.u.]
597+ Max gradient: 1.183922e-02 [a.u.]
598+ Rms gradient: 5.151528e-03 [a.u.]
599+
600+
601+
602+========== START: GEDIIS step 7
603+
604+GEDIIS coefficients contains negative value.
605+Taking RFO step.
606+Lowest eigenvalue of the augmented Hessian = -0.001494
607+2nd lowest eigenvalue of the augmented Hessian = 0.102788
608+3rd lowest eigenvalue of the augmented Hessian = 0.584121
609+Calculated RFO step size = 0.106706
610+Trust radius is 0.300000
611+
612+actual energy change = -9.428358e-04
613+expected energy change = -7.470878e-04
614+actual/expected energy change = 1.262015
615+ | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
616+ Atom coordinates: 0 C 4.055754e-02 1.148525e-01 -9.306614e-02 2.146212e-02 6.077733e-02 -4.924848e-02
617+ Atom coordinates: 1 C 2.856358e+00 3.392242e-02 -1.041180e-01 1.511520e+00 1.795097e-02 -5.509689e-02
618+ Atom coordinates: 2 H -7.054270e-01 2.043210e+00 -7.310028e-02 -3.732959e-01 1.081220e+00 -3.868300e-02
619+ Atom coordinates: 3 H -7.007044e-01 -8.748050e-01 -1.747476e+00 -3.707968e-01 -4.629268e-01 -9.247243e-01
620+ Atom coordinates: 4 H -7.261402e-01 -8.471584e-01 1.569890e+00 -3.842568e-01 -4.482969e-01 8.307500e-01
621+ Atom coordinates: 5 H 3.676650e+00 9.889241e-01 -1.725704e+00 1.945599e+00 5.233161e-01 -9.132033e-01
622+ Atom coordinates: 6 H 3.659218e+00 9.499174e-01 1.572691e+00 1.936375e+00 5.026746e-01 8.322321e-01
623+ Atom coordinates: 7 H 3.487855e+00 -1.921314e+00 -1.550068e-01 1.845694e+00 -1.016716e+00 -8.202608e-02
624+
625+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
626+ Center of Mass: 1.448481e+00 7.078228e-02 -9.749105e-02 7.665034e-01 3.745637e-02 -5.159004e-02
627+
628+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
629+ Center of Core: 1.448481e+00 7.078333e-02 -9.749137e-02 7.665034e-01 3.745692e-02 -5.159021e-02
630+
631+ | i-th | occ/unocc | e[a.u.] | e[eV] |
632+ Energy of MO: 0 occ -1.298920e+00 -3.534569e+01
633+ Energy of MO: 1 occ -8.655015e-01 -2.355168e+01
634+ Energy of MO: 2 occ -5.642310e-01 -1.535363e+01
635+ Energy of MO: 3 occ -5.587913e-01 -1.520561e+01
636+ Energy of MO: 4 occ -5.098800e-01 -1.387465e+01
637+ Energy of MO: 5 occ -4.366164e-01 -1.188103e+01
638+ Energy of MO: 6 occ -4.332556e-01 -1.178958e+01
639+ Energy of MO: 7 unocc 1.388652e-01 3.778743e+00
640+ Energy of MO: 8 unocc 1.572901e-01 4.280116e+00
641+ Energy of MO: 9 unocc 1.628616e-01 4.431724e+00
642+ Energy of MO: 10 unocc 1.648717e-01 4.486423e+00
643+ Energy of MO: 11 unocc 1.852310e-01 5.040434e+00
644+ Energy of MO: 12 unocc 1.935793e-01 5.267603e+00
645+ Energy of MO: 13 unocc 1.955682e-01 5.321725e+00
646+
647+ | [a.u.] | [eV] |
648+ Electronic energy(SCF): -1.230199e+01 -3.347569e+02
649+ Note that this electronic energy includes core-repulsions.
650+
651+ | [a.u.] | [eV] |
652+ Core repulsion energy: 2.189935e+01 5.959164e+02
653+
654+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
655+ Total Dipole moment(SCF): -2.426242e-02 4.486314e-02 7.689670e-03 5.158001e-02 -6.166894e-02 1.140308e-01 1.954519e-02 1.311033e-01
656+
657+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
658+ Electronic Dipole moment(SCF): -2.463657e-02 1.019556e-01 -9.746549e-03 1.053418e-01 -6.261993e-02 2.591453e-01 -2.477326e-02 2.677522e-01
659+
660+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
661+ Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509921e-04 -1.451145e-01 4.431846e-02 1.517341e-01
662+
663+ | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
664+ Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.580745e-01
665+ Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.583891e-01
666+ Mulliken charge(SCF): 0 2 H 1.000000e+00 8.835414e-02
667+ Mulliken charge(SCF): 0 3 H 1.000000e+00 8.563906e-02
668+ Mulliken charge(SCF): 0 4 H 1.000000e+00 8.455694e-02
669+ Mulliken charge(SCF): 0 5 H 1.000000e+00 8.588271e-02
670+ Mulliken charge(SCF): 0 6 H 1.000000e+00 8.601583e-02
671+ Mulliken charge(SCF): 0 7 H 1.000000e+00 8.601493e-02
672+
673+
674+ ====== Optimization Logs ======
675+ Energy difference: -9.428358e-04 [a.u.]
676+ Max gradient: 8.962959e-03 [a.u.]
677+ Rms gradient: 4.504915e-03 [a.u.]
678+
679+
680+
681+========== START: GEDIIS step 8
682+
683+GEDIIS history is not sufficient.
684+Taking RFO step.
685+Lowest eigenvalue of the augmented Hessian = -0.000434
686+2nd lowest eigenvalue of the augmented Hessian = 0.081342
687+3rd lowest eigenvalue of the augmented Hessian = 0.537440
688+Calculated RFO step size = 0.052119
689+Trust radius is 0.300000
690+
691+actual energy change = -3.128443e-04
692+expected energy change = -2.167681e-04
693+actual/expected energy change = 1.443221
694+ | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
695+ Atom coordinates: 0 C 3.504071e-02 1.030442e-01 -9.584641e-02 1.854274e-02 5.452864e-02 -5.071974e-02
696+ Atom coordinates: 1 C 2.861555e+00 3.594873e-02 -1.000125e-01 1.514270e+00 1.902325e-02 -5.292434e-02
697+ Atom coordinates: 2 H -7.036854e-01 2.034649e+00 -8.327127e-02 -3.723743e-01 1.076690e+00 -4.406526e-02
698+ Atom coordinates: 3 H -7.270222e-01 -8.599746e-01 -1.754258e+00 -3.847236e-01 -4.550789e-01 -9.283133e-01
699+ Atom coordinates: 4 H -7.378898e-01 -8.442570e-01 1.580160e+00 -3.904744e-01 -4.467615e-01 8.361845e-01
700+ Atom coordinates: 5 H 3.679031e+00 9.913896e-01 -1.729219e+00 1.946859e+00 5.246208e-01 -9.150632e-01
701+ Atom coordinates: 6 H 3.668510e+00 9.372351e-01 1.572177e+00 1.941292e+00 4.959634e-01 8.319605e-01
702+ Atom coordinates: 7 H 3.512829e+00 -1.910485e+00 -1.456207e-01 1.858909e+00 -1.010985e+00 -7.705915e-02
703+
704+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
705+ Center of Mass: 1.448364e+00 6.720289e-02 -9.700612e-02 7.664414e-01 3.556224e-02 -5.133343e-02
706+
707+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
708+ Center of Core: 1.448364e+00 6.720355e-02 -9.700639e-02 7.664414e-01 3.556259e-02 -5.133357e-02
709+
710+ | i-th | occ/unocc | e[a.u.] | e[eV] |
711+ Energy of MO: 0 occ -1.296378e+00 -3.527651e+01
712+ Energy of MO: 1 occ -8.674706e-01 -2.360526e+01
713+ Energy of MO: 2 occ -5.617389e-01 -1.528582e+01
714+ Energy of MO: 3 occ -5.587262e-01 -1.520383e+01
715+ Energy of MO: 4 occ -5.096222e-01 -1.386764e+01
716+ Energy of MO: 5 occ -4.361892e-01 -1.186941e+01
717+ Energy of MO: 6 occ -4.345432e-01 -1.182462e+01
718+ Energy of MO: 7 unocc 1.381566e-01 3.759463e+00
719+ Energy of MO: 8 unocc 1.576599e-01 4.290178e+00
720+ Energy of MO: 9 unocc 1.632436e-01 4.442121e+00
721+ Energy of MO: 10 unocc 1.646495e-01 4.480376e+00
722+ Energy of MO: 11 unocc 1.853414e-01 5.043435e+00
723+ Energy of MO: 12 unocc 1.937826e-01 5.273135e+00
724+ Energy of MO: 13 unocc 1.949328e-01 5.304433e+00
725+
726+ | [a.u.] | [eV] |
727+ Electronic energy(SCF): -1.230230e+01 -3.347654e+02
728+ Note that this electronic energy includes core-repulsions.
729+
730+ | [a.u.] | [eV] |
731+ Core repulsion energy: 2.186929e+01 5.950984e+02
732+
733+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
734+ Total Dipole moment(SCF): -3.694411e-02 3.078800e-02 4.762098e-03 4.832645e-02 -9.390257e-02 7.825531e-02 1.210405e-02 1.228336e-01
735+
736+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
737+ Electronic Dipole moment(SCF): -3.799768e-02 6.710956e-02 -9.860110e-03 7.774792e-02 -9.658049e-02 1.705755e-01 -2.506191e-02 1.976155e-01
738+
739+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
740+ Core Dipole moment: 1.053573e-03 -3.632156e-02 1.462221e-02 3.916854e-02 2.677917e-03 -9.232022e-02 3.716595e-02 9.955653e-02
741+
742+ | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
743+ Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.568367e-01
744+ Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.573800e-01
745+ Mulliken charge(SCF): 0 2 H 1.000000e+00 8.613154e-02
746+ Mulliken charge(SCF): 0 3 H 1.000000e+00 8.621186e-02
747+ Mulliken charge(SCF): 0 4 H 1.000000e+00 8.520132e-02
748+ Mulliken charge(SCF): 0 5 H 1.000000e+00 8.585200e-02
749+ Mulliken charge(SCF): 0 6 H 1.000000e+00 8.606074e-02
750+ Mulliken charge(SCF): 0 7 H 1.000000e+00 8.475921e-02
751+
752+
753+ ====== Optimization Logs ======
754+ Energy difference: -3.128443e-04 [a.u.]
755+ Max gradient: 1.094379e-02 [a.u.]
756+ Rms gradient: 3.741262e-03 [a.u.]
757+
758+
759+
760+========== START: GEDIIS step 9
761+
762+GEDIIS coefficients contains negative value.
763+Taking RFO step.
764+Lowest eigenvalue of the augmented Hessian = -0.000306
765+2nd lowest eigenvalue of the augmented Hessian = 0.070907
766+3rd lowest eigenvalue of the augmented Hessian = 0.445111
767+Calculated RFO step size = 0.042165
768+Trust radius is 0.300000
769+
770+actual energy change = -1.967718e-04
771+expected energy change = -1.530912e-04
772+actual/expected energy change = 1.285324
773+ | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
774+ Atom coordinates: 0 C 2.509456e-02 9.560761e-02 -9.499799e-02 1.327947e-02 5.059337e-02 -5.027077e-02
775+ Atom coordinates: 1 C 2.868567e+00 3.796013e-02 -9.613444e-02 1.517980e+00 2.008764e-02 -5.087215e-02
776+ Atom coordinates: 2 H -7.028040e-01 2.030394e+00 -9.108190e-02 -3.719078e-01 1.074438e+00 -4.819846e-02
777+ Atom coordinates: 3 H -7.484448e-01 -8.503363e-01 -1.760130e+00 -3.960599e-01 -4.499786e-01 -9.314205e-01
778+ Atom coordinates: 4 H -7.474907e-01 -8.427734e-01 1.586330e+00 -3.955550e-01 -4.459764e-01 8.394495e-01
779+ Atom coordinates: 5 H 3.682265e+00 9.957974e-01 -1.736431e+00 1.948571e+00 5.269533e-01 -9.188797e-01
780+ Atom coordinates: 6 H 3.675934e+00 9.297352e-01 1.575241e+00 1.945220e+00 4.919947e-01 8.335817e-01
781+ Atom coordinates: 7 H 3.535247e+00 -1.908836e+00 -1.386863e-01 1.870772e+00 -1.010112e+00 -7.338963e-02
782+
783+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
784+ Center of Mass: 1.447291e+00 6.521772e-02 -9.527662e-02 7.658732e-01 3.451173e-02 -5.041821e-02
785+
786+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
787+ Center of Core: 1.447291e+00 6.521818e-02 -9.527670e-02 7.658732e-01 3.451197e-02 -5.041826e-02
788+
789+ | i-th | occ/unocc | e[a.u.] | e[eV] |
790+ Energy of MO: 0 occ -1.292441e+00 -3.516939e+01
791+ Energy of MO: 1 occ -8.688024e-01 -2.364151e+01
792+ Energy of MO: 2 occ -5.593718e-01 -1.522140e+01
793+ Energy of MO: 3 occ -5.581261e-01 -1.518751e+01
794+ Energy of MO: 4 occ -5.080834e-01 -1.382576e+01
795+ Energy of MO: 5 occ -4.366594e-01 -1.188220e+01
796+ Energy of MO: 6 occ -4.354880e-01 -1.185033e+01
797+ Energy of MO: 7 unocc 1.372737e-01 3.735437e+00
798+ Energy of MO: 8 unocc 1.575652e-01 4.287602e+00
799+ Energy of MO: 9 unocc 1.637156e-01 4.454964e+00
800+ Energy of MO: 10 unocc 1.646141e-01 4.479413e+00
801+ Energy of MO: 11 unocc 1.847479e-01 5.027286e+00
802+ Energy of MO: 12 unocc 1.935864e-01 5.267795e+00
803+ Energy of MO: 13 unocc 1.943734e-01 5.289212e+00
804+
805+ | [a.u.] | [eV] |
806+ Electronic energy(SCF): -1.230250e+01 -3.347707e+02
807+ Note that this electronic energy includes core-repulsions.
808+
809+ | [a.u.] | [eV] |
810+ Core repulsion energy: 2.182098e+01 5.937837e+02
811+
812+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
813+ Total Dipole moment(SCF): -3.203188e-02 1.840856e-02 -9.984715e-04 3.695826e-02 -8.141693e-02 4.678990e-02 -2.537862e-03 9.393855e-02
814+
815+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
816+ Electronic Dipole moment(SCF): -3.931605e-02 4.321044e-02 -5.584564e-03 5.868629e-02 -9.993145e-02 1.098300e-01 -1.419455e-02 1.491657e-01
817+
818+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
819+ Core Dipole moment: 7.284171e-03 -2.480188e-02 4.586093e-03 2.625309e-02 1.851452e-02 -6.304010e-02 1.165669e-02 6.672870e-02
820+
821+ | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
822+ Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560605e-01
823+ Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.571719e-01
824+ Mulliken charge(SCF): 0 2 H 1.000000e+00 8.476458e-02
825+ Mulliken charge(SCF): 0 3 H 1.000000e+00 8.650900e-02
826+ Mulliken charge(SCF): 0 4 H 1.000000e+00 8.590466e-02
827+ Mulliken charge(SCF): 0 5 H 1.000000e+00 8.595427e-02
828+ Mulliken charge(SCF): 0 6 H 1.000000e+00 8.616283e-02
829+ Mulliken charge(SCF): 0 7 H 1.000000e+00 8.393705e-02
830+
831+
832+ ====== Optimization Logs ======
833+ Energy difference: -1.967718e-04 [a.u.]
834+ Max gradient: 8.189068e-03 [a.u.]
835+ Rms gradient: 2.765758e-03 [a.u.]
836+
837+
838+
839+========== START: GEDIIS step 10
840+
841+GEDIIS history is not sufficient.
842+Taking RFO step.
843+Lowest eigenvalue of the augmented Hessian = -0.000090
844+2nd lowest eigenvalue of the augmented Hessian = 0.072268
845+3rd lowest eigenvalue of the augmented Hessian = 0.376901
846+Calculated RFO step size = 0.016380
847+Trust radius is 0.300000
848+
849+actual energy change = -6.043489e-05
850+expected energy change = -4.490882e-05
851+actual/expected energy change = 1.345724
852+ | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
853+ Atom coordinates: 0 C 1.966455e-02 9.472739e-02 -9.313386e-02 1.040603e-02 5.012757e-02 -4.928432e-02
854+ Atom coordinates: 1 C 2.871632e+00 3.838593e-02 -9.557701e-02 1.519602e+00 2.031296e-02 -5.057717e-02
855+ Atom coordinates: 2 H -7.032372e-01 2.031036e+00 -9.327550e-02 -3.721371e-01 1.074778e+00 -4.935927e-02
856+ Atom coordinates: 3 H -7.554540e-01 -8.487721e-01 -1.761755e+00 -3.997690e-01 -4.491508e-01 -9.322806e-01
857+ Atom coordinates: 4 H -7.503269e-01 -8.425858e-01 1.586078e+00 -3.970559e-01 -4.458772e-01 8.393162e-01
858+ Atom coordinates: 5 H 3.682853e+00 9.980993e-01 -1.740745e+00 1.948882e+00 5.281714e-01 -9.211626e-01
859+ Atom coordinates: 6 H 3.678855e+00 9.298130e-01 1.579677e+00 1.946766e+00 4.920358e-01 8.359291e-01
860+ Atom coordinates: 7 H 3.544382e+00 -1.913154e+00 -1.371590e-01 1.875606e+00 -1.012398e+00 -7.258143e-02
861+
862+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
863+ Center of Mass: 1.446425e+00 6.505144e-02 -9.439053e-02 7.654153e-01 3.442374e-02 -4.994932e-02
864+
865+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
866+ Center of Core: 1.446425e+00 6.505188e-02 -9.439052e-02 7.654151e-01 3.442397e-02 -4.994931e-02
867+
868+ | i-th | occ/unocc | e[a.u.] | e[eV] |
869+ Energy of MO: 0 occ -1.290228e+00 -3.510916e+01
870+ Energy of MO: 1 occ -8.689269e-01 -2.364489e+01
871+ Energy of MO: 2 occ -5.583779e-01 -1.519436e+01
872+ Energy of MO: 3 occ -5.577194e-01 -1.517644e+01
873+ Energy of MO: 4 occ -5.070459e-01 -1.379753e+01
874+ Energy of MO: 5 occ -4.369611e-01 -1.189041e+01
875+ Energy of MO: 6 occ -4.357998e-01 -1.185881e+01
876+ Energy of MO: 7 unocc 1.368648e-01 3.724310e+00
877+ Energy of MO: 8 unocc 1.573164e-01 4.280831e+00
878+ Energy of MO: 9 unocc 1.639715e-01 4.461928e+00
879+ Energy of MO: 10 unocc 1.644841e-01 4.475876e+00
880+ Energy of MO: 11 unocc 1.842503e-01 5.013747e+00
881+ Energy of MO: 12 unocc 1.934348e-01 5.263671e+00
882+ Energy of MO: 13 unocc 1.940290e-01 5.279840e+00
883+
884+ | [a.u.] | [eV] |
885+ Electronic energy(SCF): -1.230256e+01 -3.347724e+02
886+ Note that this electronic energy includes core-repulsions.
887+
888+ | [a.u.] | [eV] |
889+ Core repulsion energy: 2.179297e+01 5.930216e+02
890+
891+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
892+ Total Dipole moment(SCF): -1.859257e-02 1.457951e-02 -2.995250e-03 2.381633e-02 -4.725762e-02 3.705743e-02 -7.613169e-03 6.053508e-02
893+
894+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
895+ Electronic Dipole moment(SCF): -3.089898e-02 3.841647e-02 -2.439464e-03 4.936115e-02 -7.853738e-02 9.764494e-02 -6.200500e-03 1.254635e-01
896+
897+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
898+ Core Dipole moment: 1.230640e-02 -2.383696e-02 -5.557863e-04 2.683201e-02 3.127976e-02 -6.058751e-02 -1.412668e-03 6.820019e-02
899+
900+ | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
901+ Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.558773e-01
902+ Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.573844e-01
903+ Mulliken charge(SCF): 0 2 H 1.000000e+00 8.461988e-02
904+ Mulliken charge(SCF): 0 3 H 1.000000e+00 8.641395e-02
905+ Mulliken charge(SCF): 0 4 H 1.000000e+00 8.616367e-02
906+ Mulliken charge(SCF): 0 5 H 1.000000e+00 8.606392e-02
907+ Mulliken charge(SCF): 0 6 H 1.000000e+00 8.617068e-02
908+ Mulliken charge(SCF): 0 7 H 1.000000e+00 8.382964e-02
909+
910+
911+ ====== Optimization Logs ======
912+ Energy difference: -6.043489e-05 [a.u.]
913+ Max gradient: 3.320527e-03 [a.u.]
914+ Rms gradient: 1.614915e-03 [a.u.]
915+
916+
917+
918+========== START: GEDIIS step 11
919+
920+GEDIIS coefficients contains negative value.
921+Taking RFO step.
922+Lowest eigenvalue of the augmented Hessian = -0.000037
923+2nd lowest eigenvalue of the augmented Hessian = 0.074216
924+3rd lowest eigenvalue of the augmented Hessian = 0.302528
925+Calculated RFO step size = 0.009571
926+Trust radius is 0.300000
927+
928+actual energy change = -2.504858e-05
929+expected energy change = -1.847688e-05
930+actual/expected energy change = 1.355671
931+ | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
932+ Atom coordinates: 0 C 1.796809e-02 9.557342e-02 -9.196916e-02 9.508304e-03 5.057528e-02 -4.866798e-02
933+ Atom coordinates: 1 C 2.872881e+00 3.781762e-02 -9.633046e-02 1.520263e+00 2.001222e-02 -5.097589e-02
934+ Atom coordinates: 2 H -7.042133e-01 2.032783e+00 -9.370997e-02 -3.726536e-01 1.075702e+00 -4.958918e-02
935+ Atom coordinates: 3 H -7.580075e-01 -8.490620e-01 -1.761699e+00 -4.011203e-01 -4.493042e-01 -9.322511e-01
936+ Atom coordinates: 4 H -7.512792e-01 -8.425917e-01 1.584188e+00 -3.975598e-01 -4.458803e-01 8.383160e-01
937+ Atom coordinates: 5 H 3.681713e+00 9.988815e-01 -1.742955e+00 1.948278e+00 5.285853e-01 -9.223319e-01
938+ Atom coordinates: 6 H 3.680074e+00 9.315275e-01 1.583716e+00 1.947411e+00 4.929431e-01 8.380664e-01
939+ Atom coordinates: 7 H 3.549232e+00 -1.917380e+00 -1.371308e-01 1.878173e+00 -1.014634e+00 -7.256648e-02
940+
941+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
942+ Center of Mass: 1.446262e+00 6.515306e-02 -9.424005e-02 7.653287e-01 3.447752e-02 -4.986968e-02
943+
944+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
945+ Center of Core: 1.446261e+00 6.515351e-02 -9.424002e-02 7.653286e-01 3.447775e-02 -4.986967e-02
946+
947+ | i-th | occ/unocc | e[a.u.] | e[eV] |
948+ Energy of MO: 0 occ -1.289118e+00 -3.507897e+01
949+ Energy of MO: 1 occ -8.687065e-01 -2.363890e+01
950+ Energy of MO: 2 occ -5.578910e-01 -1.518111e+01
951+ Energy of MO: 3 occ -5.575407e-01 -1.517158e+01
952+ Energy of MO: 4 occ -5.066259e-01 -1.378610e+01
953+ Energy of MO: 5 occ -4.369254e-01 -1.188944e+01
954+ Energy of MO: 6 occ -4.358953e-01 -1.186141e+01
955+ Energy of MO: 7 unocc 1.367004e-01 3.719838e+00
956+ Energy of MO: 8 unocc 1.571329e-01 4.275839e+00
957+ Energy of MO: 9 unocc 1.640656e-01 4.464489e+00
958+ Energy of MO: 10 unocc 1.642482e-01 4.469457e+00
959+ Energy of MO: 11 unocc 1.840282e-01 5.007701e+00
960+ Energy of MO: 12 unocc 1.933561e-01 5.261531e+00
961+ Energy of MO: 13 unocc 1.937864e-01 5.273239e+00
962+
963+ | [a.u.] | [eV] |
964+ Electronic energy(SCF): -1.230259e+01 -3.347731e+02
965+ Note that this electronic energy includes core-repulsions.
966+
967+ | [a.u.] | [eV] |
968+ Core repulsion energy: 2.177841e+01 5.926253e+02
969+
970+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
971+ Total Dipole moment(SCF): -6.998606e-03 1.379354e-02 -2.581753e-03 1.568144e-02 -1.778868e-02 3.505968e-02 -6.562163e-03 3.985825e-02
972+
973+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
974+ Electronic Dipole moment(SCF): -2.025374e-02 3.822020e-02 -1.152734e-03 4.327039e-02 -5.147988e-02 9.714608e-02 -2.929959e-03 1.099824e-01
975+
976+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
977+ Core Dipole moment: 1.325513e-02 -2.442666e-02 -1.429019e-03 2.782809e-02 3.369120e-02 -6.208640e-02 -3.632204e-03 7.073196e-02
978+
979+ | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
980+ Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559126e-01
981+ Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.574281e-01
982+ Mulliken charge(SCF): 0 2 H 1.000000e+00 8.476279e-02
983+ Mulliken charge(SCF): 0 3 H 1.000000e+00 8.620859e-02
984+ Mulliken charge(SCF): 0 4 H 1.000000e+00 8.617006e-02
985+ Mulliken charge(SCF): 0 5 H 1.000000e+00 8.613345e-02
986+ Mulliken charge(SCF): 0 6 H 1.000000e+00 8.612087e-02
987+ Mulliken charge(SCF): 0 7 H 1.000000e+00 8.394503e-02
988+
989+
990+ ====== Optimization Logs ======
991+ Energy difference: -2.504858e-05 [a.u.]
992+ Max gradient: 2.185597e-03 [a.u.]
993+ Rms gradient: 1.128586e-03 [a.u.]
994+
995+
996+
997+========== START: GEDIIS step 12
998+
999+GEDIIS history is not sufficient.
1000+Taking RFO step.
1001+Lowest eigenvalue of the augmented Hessian = -0.000020
1002+2nd lowest eigenvalue of the augmented Hessian = 0.073644
1003+3rd lowest eigenvalue of the augmented Hessian = 0.245777
1004+Calculated RFO step size = 0.007198
1005+Trust radius is 0.300000
1006+
1007+actual energy change = -1.476561e-05
1008+expected energy change = -9.903022e-06
1009+actual/expected energy change = 1.491021
1010+ | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1011+ Atom coordinates: 0 C 1.867946e-02 9.659537e-02 -9.161138e-02 9.884742e-03 5.111607e-02 -4.847865e-02
1012+ Atom coordinates: 1 C 2.873629e+00 3.662663e-02 -9.722712e-02 1.520659e+00 1.938198e-02 -5.145038e-02
1013+ Atom coordinates: 2 H -7.052615e-01 2.034296e+00 -9.375655e-02 -3.732083e-01 1.076503e+00 -4.961383e-02
1014+ Atom coordinates: 3 H -7.596970e-01 -8.491190e-01 -1.761014e+00 -4.020143e-01 -4.493344e-01 -9.318882e-01
1015+ Atom coordinates: 4 H -7.521916e-01 -8.425034e-01 1.582308e+00 -3.980426e-01 -4.458336e-01 8.373212e-01
1016+ Atom coordinates: 5 H 3.679676e+00 9.987614e-01 -1.743987e+00 1.947201e+00 5.285218e-01 -9.228782e-01
1017+ Atom coordinates: 6 H 3.680331e+00 9.326987e-01 1.586535e+00 1.947547e+00 4.935629e-01 8.395583e-01
1018+ Atom coordinates: 7 H 3.553202e+00 -1.919807e+00 -1.371379e-01 1.880273e+00 -1.015918e+00 -7.257026e-02
1019+
1020+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1021+ Center of Mass: 1.446796e+00 6.509121e-02 -9.443723e-02 7.656113e-01 3.444478e-02 -4.997403e-02
1022+
1023+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1024+ Center of Core: 1.446795e+00 6.509165e-02 -9.443723e-02 7.656112e-01 3.444502e-02 -4.997403e-02
1025+
1026+ | i-th | occ/unocc | e[a.u.] | e[eV] |
1027+ Energy of MO: 0 occ -1.288666e+00 -3.506666e+01
1028+ Energy of MO: 1 occ -8.685071e-01 -2.363347e+01
1029+ Energy of MO: 2 occ -5.576634e-01 -1.517492e+01
1030+ Energy of MO: 3 occ -5.574443e-01 -1.516895e+01
1031+ Energy of MO: 4 occ -5.066297e-01 -1.378621e+01
1032+ Energy of MO: 5 occ -4.367594e-01 -1.188492e+01
1033+ Energy of MO: 6 occ -4.358604e-01 -1.186046e+01
1034+ Energy of MO: 7 unocc 1.366478e-01 3.718405e+00
1035+ Energy of MO: 8 unocc 1.570522e-01 4.273643e+00
1036+ Energy of MO: 9 unocc 1.640006e-01 4.462719e+00
1037+ Energy of MO: 10 unocc 1.640631e-01 4.464420e+00
1038+ Energy of MO: 11 unocc 1.840264e-01 5.007653e+00
1039+ Energy of MO: 12 unocc 1.932818e-01 5.259508e+00
1040+ Energy of MO: 13 unocc 1.936683e-01 5.270024e+00
1041+
1042+ | [a.u.] | [eV] |
1043+ Electronic energy(SCF): -1.230260e+01 -3.347735e+02
1044+ Note that this electronic energy includes core-repulsions.
1045+
1046+ | [a.u.] | [eV] |
1047+ Core repulsion energy: 2.177214e+01 5.924550e+02
1048+
1049+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1050+ Total Dipole moment(SCF): -1.016516e-05 1.372784e-02 -1.345887e-03 1.379366e-02 -2.583728e-05 3.489269e-02 -3.420905e-03 3.505999e-02
1051+
1052+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1053+ Electronic Dipole moment(SCF): -1.016726e-02 3.779556e-02 -1.061109e-03 3.915359e-02 -2.584259e-02 9.606676e-02 -2.697070e-03 9.951852e-02
1054+
1055+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1056+ Core Dipole moment: 1.015709e-02 -2.406773e-02 -2.847788e-04 2.612476e-02 2.581675e-02 -6.117407e-02 -7.238357e-04 6.640253e-02
1057+
1058+ | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
1059+ Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560471e-01
1060+ Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.571992e-01
1061+ Mulliken charge(SCF): 0 2 H 1.000000e+00 8.489719e-02
1062+ Mulliken charge(SCF): 0 3 H 1.000000e+00 8.599083e-02
1063+ Mulliken charge(SCF): 0 4 H 1.000000e+00 8.604104e-02
1064+ Mulliken charge(SCF): 0 5 H 1.000000e+00 8.615312e-02
1065+ Mulliken charge(SCF): 0 6 H 1.000000e+00 8.604960e-02
1066+ Mulliken charge(SCF): 0 7 H 1.000000e+00 8.411458e-02
1067+
1068+
1069+ ====== Optimization Logs ======
1070+ Energy difference: -1.476561e-05 [a.u.]
1071+ Max gradient: 2.540788e-03 [a.u.]
1072+ Rms gradient: 9.198483e-04 [a.u.]
1073+
1074+
1075+
1076+========== START: GEDIIS step 13
1077+
1078+GEDIIS coefficients contains negative value.
1079+Taking RFO step.
1080+Lowest eigenvalue of the augmented Hessian = -0.000022
1081+2nd lowest eigenvalue of the augmented Hessian = 0.070070
1082+3rd lowest eigenvalue of the augmented Hessian = 0.185482
1083+Calculated RFO step size = 0.009828
1084+Trust radius is 0.300000
1085+
1086+actual energy change = -1.623468e-05
1087+expected energy change = -1.118768e-05
1088+actual/expected energy change = 1.451121
1089+ | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1090+ Atom coordinates: 0 C 2.101641e-02 9.793871e-02 -9.162995e-02 1.112141e-02 5.182693e-02 -4.848848e-02
1091+ Atom coordinates: 1 C 2.874850e+00 3.439247e-02 -9.812021e-02 1.521305e+00 1.819971e-02 -5.192298e-02
1092+ Atom coordinates: 2 H -7.065176e-01 2.035864e+00 -9.379791e-02 -3.738730e-01 1.077333e+00 -4.963571e-02
1093+ Atom coordinates: 3 H -7.622783e-01 -8.484090e-01 -1.759640e+00 -4.033803e-01 -4.489587e-01 -9.311615e-01
1094+ Atom coordinates: 4 H -7.540470e-01 -8.422219e-01 1.579883e+00 -3.990245e-01 -4.456846e-01 8.360380e-01
1095+ Atom coordinates: 5 H 3.676276e+00 9.980596e-01 -1.744910e+00 1.945402e+00 5.281504e-01 -9.233667e-01
1096+ Atom coordinates: 6 H 3.679752e+00 9.332109e-01 1.589048e+00 1.947241e+00 4.938339e-01 8.408878e-01
1097+ Atom coordinates: 7 H 3.559316e+00 -1.921285e+00 -1.367225e-01 1.883509e+00 -1.016700e+00 -7.235042e-02
1098+
1099+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1100+ Center of Mass: 1.448098e+00 6.476524e-02 -9.477082e-02 7.663002e-01 3.427229e-02 -5.015056e-02
1101+
1102+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1103+ Center of Core: 1.448097e+00 6.476565e-02 -9.477085e-02 7.663002e-01 3.427250e-02 -5.015057e-02
1104+
1105+ | i-th | occ/unocc | e[a.u.] | e[eV] |
1106+ Energy of MO: 0 occ -1.288425e+00 -3.506011e+01
1107+ Energy of MO: 1 occ -8.683982e-01 -2.363051e+01
1108+ Energy of MO: 2 occ -5.575681e-01 -1.517232e+01
1109+ Energy of MO: 3 occ -5.572565e-01 -1.516384e+01
1110+ Energy of MO: 4 occ -5.068605e-01 -1.379249e+01
1111+ Energy of MO: 5 occ -4.365241e-01 -1.187852e+01
1112+ Energy of MO: 6 occ -4.357696e-01 -1.185799e+01
1113+ Energy of MO: 7 unocc 1.366182e-01 3.717599e+00
1114+ Energy of MO: 8 unocc 1.570360e-01 4.273200e+00
1115+ Energy of MO: 9 unocc 1.637306e-01 4.455373e+00
1116+ Energy of MO: 10 unocc 1.640078e-01 4.462916e+00
1117+ Energy of MO: 11 unocc 1.841556e-01 5.011168e+00
1118+ Energy of MO: 12 unocc 1.931848e-01 5.256869e+00
1119+ Energy of MO: 13 unocc 1.936063e-01 5.268339e+00
1120+
1121+ | [a.u.] | [eV] |
1122+ Electronic energy(SCF): -1.230262e+01 -3.347739e+02
1123+ Note that this electronic energy includes core-repulsions.
1124+
1125+ | [a.u.] | [eV] |
1126+ Core repulsion energy: 2.176860e+01 5.923586e+02
1127+
1128+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1129+ Total Dipole moment(SCF): 5.610107e-03 1.349741e-02 2.251012e-04 1.461862e-02 1.425947e-02 3.430700e-02 5.721504e-04 3.715683e-02
1130+
1131+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1132+ Electronic Dipole moment(SCF): 3.007714e-03 3.567359e-02 -1.425909e-03 3.582855e-02 7.644848e-03 9.067325e-02 -3.624300e-03 9.106711e-02
1133+
1134+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1135+ Core Dipole moment: 2.602393e-03 -2.217618e-02 1.651010e-03 2.238931e-02 6.614625e-03 -5.636625e-02 4.196450e-03 5.690797e-02
1136+
1137+ | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
1138+ Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.562943e-01
1139+ Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.566471e-01
1140+ Mulliken charge(SCF): 0 2 H 1.000000e+00 8.503232e-02
1141+ Mulliken charge(SCF): 0 3 H 1.000000e+00 8.568363e-02
1142+ Mulliken charge(SCF): 0 4 H 1.000000e+00 8.577842e-02
1143+ Mulliken charge(SCF): 0 5 H 1.000000e+00 8.612936e-02
1144+ Mulliken charge(SCF): 0 6 H 1.000000e+00 8.594128e-02
1145+ Mulliken charge(SCF): 0 7 H 1.000000e+00 8.437638e-02
1146+
1147+
1148+ ====== Optimization Logs ======
1149+ Energy difference: -1.623468e-05 [a.u.]
1150+ Max gradient: 2.432440e-03 [a.u.]
1151+ Rms gradient: 8.323430e-04 [a.u.]
1152+
1153+
1154+
1155+========== START: GEDIIS step 14
1156+
1157+GEDIIS history is not sufficient.
1158+Taking RFO step.
1159+Lowest eigenvalue of the augmented Hessian = -0.000021
1160+2nd lowest eigenvalue of the augmented Hessian = 0.062034
1161+3rd lowest eigenvalue of the augmented Hessian = 0.149565
1162+Calculated RFO step size = 0.011292
1163+Trust radius is 0.300000
1164+
1165+actual energy change = -1.485371e-05
1166+expected energy change = -1.031097e-05
1167+actual/expected energy change = 1.440574
1168+ | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1169+ Atom coordinates: 0 C 2.388239e-02 9.932288e-02 -9.189217e-02 1.263802e-02 5.255940e-02 -4.862724e-02
1170+ Atom coordinates: 1 C 2.876440e+00 3.153110e-02 -9.845487e-02 1.522147e+00 1.668554e-02 -5.210007e-02
1171+ Atom coordinates: 2 H -7.072961e-01 2.036926e+00 -9.382042e-02 -3.742850e-01 1.077895e+00 -4.964763e-02
1172+ Atom coordinates: 3 H -7.652315e-01 -8.468534e-01 -1.757747e+00 -4.049431e-01 -4.481355e-01 -9.301598e-01
1173+ Atom coordinates: 4 H -7.566392e-01 -8.417882e-01 1.577412e+00 -4.003962e-01 -4.454551e-01 8.347304e-01
1174+ Atom coordinates: 5 H 3.672421e+00 9.970316e-01 -1.745721e+00 1.943361e+00 5.276064e-01 -9.237956e-01
1175+ Atom coordinates: 6 H 3.678052e+00 9.325862e-01 1.590122e+00 1.946341e+00 4.935033e-01 8.414564e-01
1176+ Atom coordinates: 7 H 3.566739e+00 -1.921207e+00 -1.357891e-01 1.887437e+00 -1.016659e+00 -7.185648e-02
1177+
1178+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1179+ Center of Mass: 1.449728e+00 6.422471e-02 -9.498923e-02 7.671630e-01 3.398625e-02 -5.026614e-02
1180+
1181+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1182+ Center of Core: 1.449728e+00 6.422506e-02 -9.498929e-02 7.671631e-01 3.398644e-02 -5.026616e-02
1183+
1184+ | i-th | occ/unocc | e[a.u.] | e[eV] |
1185+ Energy of MO: 0 occ -1.288432e+00 -3.506030e+01
1186+ Energy of MO: 1 occ -8.685126e-01 -2.363362e+01
1187+ Energy of MO: 2 occ -5.575415e-01 -1.517160e+01
1188+ Energy of MO: 3 occ -5.571004e-01 -1.515960e+01
1189+ Energy of MO: 4 occ -5.071787e-01 -1.380115e+01
1190+ Energy of MO: 5 occ -4.363317e-01 -1.187329e+01
1191+ Energy of MO: 6 occ -4.357216e-01 -1.185668e+01
1192+ Energy of MO: 7 unocc 1.366010e-01 3.717132e+00
1193+ Energy of MO: 8 unocc 1.571050e-01 4.275079e+00
1194+ Energy of MO: 9 unocc 1.635748e-01 4.451131e+00
1195+ Energy of MO: 10 unocc 1.639449e-01 4.461204e+00
1196+ Energy of MO: 11 unocc 1.843473e-01 5.016385e+00
1197+ Energy of MO: 12 unocc 1.931575e-01 5.256125e+00
1198+ Energy of MO: 13 unocc 1.935784e-01 5.267579e+00
1199+
1200+ | [a.u.] | [eV] |
1201+ Electronic energy(SCF): -1.230263e+01 -3.347743e+02
1202+ Note that this electronic energy includes core-repulsions.
1203+
1204+ | [a.u.] | [eV] |
1205+ Core repulsion energy: 2.176857e+01 5.923577e+02
1206+
1207+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1208+ Total Dipole moment(SCF): 8.411925e-03 1.276433e-02 1.106425e-03 1.532686e-02 2.138099e-02 3.244369e-02 2.812254e-03 3.895701e-02
1209+
1210+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1211+ Electronic Dipole moment(SCF): 1.527159e-02 3.180386e-02 -1.811992e-03 3.532691e-02 3.881651e-02 8.083737e-02 -4.605626e-03 8.979206e-02
1212+
1213+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1214+ Core Dipole moment: -6.859661e-03 -1.903953e-02 2.918418e-03 2.044691e-02 -1.743552e-02 -4.839368e-02 7.417880e-03 5.197086e-02
1215+
1216+ | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
1217+ Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.565658e-01
1218+ Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559508e-01
1219+ Mulliken charge(SCF): 0 2 H 1.000000e+00 8.515012e-02
1220+ Mulliken charge(SCF): 0 3 H 1.000000e+00 8.536529e-02
1221+ Mulliken charge(SCF): 0 4 H 1.000000e+00 8.545706e-02
1222+ Mulliken charge(SCF): 0 5 H 1.000000e+00 8.604853e-02
1223+ Mulliken charge(SCF): 0 6 H 1.000000e+00 8.582221e-02
1224+ Mulliken charge(SCF): 0 7 H 1.000000e+00 8.467347e-02
1225+
1226+
1227+ ====== Optimization Logs ======
1228+ Energy difference: -1.485371e-05 [a.u.]
1229+ Max gradient: 1.931642e-03 [a.u.]
1230+ Rms gradient: 7.953399e-04 [a.u.]
1231+
1232+
1233+
1234+========== START: GEDIIS step 15
1235+
1236+GEDIIS coefficients contains negative value.
1237+Taking RFO step.
1238+Lowest eigenvalue of the augmented Hessian = -0.000017
1239+2nd lowest eigenvalue of the augmented Hessian = 0.053875
1240+3rd lowest eigenvalue of the augmented Hessian = 0.134921
1241+Calculated RFO step size = 0.010867
1242+Trust radius is 0.300000
1243+
1244+actual energy change = -1.165772e-05
1245+expected energy change = -8.437354e-06
1246+actual/expected energy change = 1.381680
1247+ | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1248+ Atom coordinates: 0 C 2.588151e-02 1.005273e-01 -9.217069e-02 1.369591e-02 5.319678e-02 -4.877463e-02
1249+ Atom coordinates: 1 C 2.877822e+00 2.873394e-02 -9.807239e-02 1.522878e+00 1.520535e-02 -5.189767e-02
1250+ Atom coordinates: 2 H -7.070435e-01 2.037352e+00 -9.372184e-02 -3.741513e-01 1.078120e+00 -4.959546e-02
1251+ Atom coordinates: 3 H -7.676088e-01 -8.449305e-01 -1.755671e+00 -4.062011e-01 -4.471179e-01 -9.290608e-01
1252+ Atom coordinates: 4 H -7.592665e-01 -8.413460e-01 1.575288e+00 -4.017865e-01 -4.452211e-01 8.336065e-01
1253+ Atom coordinates: 5 H 3.669124e+00 9.960488e-01 -1.746369e+00 1.941617e+00 5.270863e-01 -9.241389e-01
1254+ Atom coordinates: 6 H 3.675462e+00 9.311284e-01 1.589439e+00 1.944971e+00 4.927319e-01 8.410950e-01
1255+ Atom coordinates: 7 H 3.573997e+00 -1.919965e+00 -1.346129e-01 1.891278e+00 -1.016001e+00 -7.123407e-02
1256+
1257+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1258+ Center of Mass: 1.450965e+00 6.364192e-02 -9.495119e-02 7.678178e-01 3.367785e-02 -5.024601e-02
1259+
1260+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1261+ Center of Core: 1.450966e+00 6.364220e-02 -9.495124e-02 7.678179e-01 3.367800e-02 -5.024603e-02
1262+
1263+ | i-th | occ/unocc | e[a.u.] | e[eV] |
1264+ Energy of MO: 0 occ -1.288626e+00 -3.506558e+01
1265+ Energy of MO: 1 occ -8.688351e-01 -2.364239e+01
1266+ Energy of MO: 2 occ -5.575216e-01 -1.517105e+01
1267+ Energy of MO: 3 occ -5.570701e-01 -1.515877e+01
1268+ Energy of MO: 4 occ -5.074241e-01 -1.380782e+01
1269+ Energy of MO: 5 occ -4.362348e-01 -1.187065e+01
1270+ Energy of MO: 6 occ -4.357987e-01 -1.185878e+01
1271+ Energy of MO: 7 unocc 1.365913e-01 3.716868e+00
1272+ Energy of MO: 8 unocc 1.572351e-01 4.278620e+00
1273+ Energy of MO: 9 unocc 1.636017e-01 4.451864e+00
1274+ Energy of MO: 10 unocc 1.639078e-01 4.460194e+00
1275+ Energy of MO: 11 unocc 1.845115e-01 5.020853e+00
1276+ Energy of MO: 12 unocc 1.932443e-01 5.258488e+00
1277+ Energy of MO: 13 unocc 1.935557e-01 5.266961e+00
1278+
1279+ | [a.u.] | [eV] |
1280+ Electronic energy(SCF): -1.230264e+01 -3.347746e+02
1281+ Note that this electronic energy includes core-repulsions.
1282+
1283+ | [a.u.] | [eV] |
1284+ Core repulsion energy: 2.177138e+01 5.924343e+02
1285+
1286+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1287+ Total Dipole moment(SCF): 8.755381e-03 1.145373e-02 8.294033e-04 1.444066e-02 2.225396e-02 2.911249e-02 2.108133e-03 3.670450e-02
1288+
1289+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1290+ Electronic Dipole moment(SCF): 2.279447e-02 2.711137e-02 -1.868259e-03 3.546977e-02 5.793777e-02 6.891024e-02 -4.748642e-03 9.015518e-02
1291+
1292+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1293+ Core Dipole moment: -1.403909e-02 -1.565764e-02 2.697663e-03 2.120224e-02 -3.568381e-02 -3.979775e-02 6.856776e-03 5.389072e-02
1294+
1295+ | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
1296+ Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.567348e-01
1297+ Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.553945e-01
1298+ Mulliken charge(SCF): 0 2 H 1.000000e+00 8.526444e-02
1299+ Mulliken charge(SCF): 0 3 H 1.000000e+00 8.512039e-02
1300+ Mulliken charge(SCF): 0 4 H 1.000000e+00 8.517753e-02
1301+ Mulliken charge(SCF): 0 5 H 1.000000e+00 8.591752e-02
1302+ Mulliken charge(SCF): 0 6 H 1.000000e+00 8.571097e-02
1303+ Mulliken charge(SCF): 0 7 H 1.000000e+00 8.493851e-02
1304+
1305+
1306+ ====== Optimization Logs ======
1307+ Energy difference: -1.165772e-05 [a.u.]
1308+ Max gradient: 1.705972e-03 [a.u.]
1309+ Rms gradient: 7.314212e-04 [a.u.]
1310+
1311+
1312+
1313+========== START: GEDIIS step 16
1314+
1315+GEDIIS history is not sufficient.
1316+Taking RFO step.
1317+Lowest eigenvalue of the augmented Hessian = -0.000010
1318+2nd lowest eigenvalue of the augmented Hessian = 0.051256
1319+3rd lowest eigenvalue of the augmented Hessian = 0.130268
1320+Calculated RFO step size = 0.007010
1321+Trust radius is 0.300000
1322+
1323+actual energy change = -6.475279e-06
1324+expected energy change = -4.752309e-06
1325+actual/expected energy change = 1.362554
1326+ | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1327+ Atom coordinates: 0 C 2.595645e-02 1.011783e-01 -9.228051e-02 1.373556e-02 5.354123e-02 -4.883274e-02
1328+ Atom coordinates: 1 C 2.878147e+00 2.706821e-02 -9.736563e-02 1.523050e+00 1.432388e-02 -5.152367e-02
1329+ Atom coordinates: 2 H -7.057833e-01 2.037409e+00 -9.347703e-02 -3.734844e-01 1.078151e+00 -4.946591e-02
1330+ Atom coordinates: 3 H -7.683932e-01 -8.436472e-01 -1.754222e+00 -4.066162e-01 -4.464389e-01 -9.282943e-01
1331+ Atom coordinates: 4 H -7.607684e-01 -8.411301e-01 1.574123e+00 -4.025813e-01 -4.451069e-01 8.329899e-01
1332+ Atom coordinates: 5 H 3.667484e+00 9.955358e-01 -1.746631e+00 1.940749e+00 5.268149e-01 -9.242773e-01
1333+ Atom coordinates: 6 H 3.673145e+00 9.299009e-01 1.587793e+00 1.943745e+00 4.920823e-01 8.402239e-01
1334+ Atom coordinates: 7 H 3.578579e+00 -1.918766e+00 -1.338301e-01 1.893702e+00 -1.015367e+00 -7.081986e-02
1335+
1336+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1337+ Center of Mass: 1.451112e+00 6.327058e-02 -9.473276e-02 7.678952e-01 3.348135e-02 -5.013042e-02
1338+
1339+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1340+ Center of Core: 1.451112e+00 6.327082e-02 -9.473278e-02 7.678954e-01 3.348148e-02 -5.013043e-02
1341+
1342+ | i-th | occ/unocc | e[a.u.] | e[eV] |
1343+ Energy of MO: 0 occ -1.288847e+00 -3.507160e+01
1344+ Energy of MO: 1 occ -8.691562e-01 -2.365113e+01
1345+ Energy of MO: 2 occ -5.575065e-01 -1.517065e+01
1346+ Energy of MO: 3 occ -5.571489e-01 -1.516091e+01
1347+ Energy of MO: 4 occ -5.074825e-01 -1.380941e+01
1348+ Energy of MO: 5 occ -4.362356e-01 -1.187067e+01
1349+ Energy of MO: 6 occ -4.359668e-01 -1.186335e+01
1350+ Energy of MO: 7 unocc 1.365921e-01 3.716890e+00
1351+ Energy of MO: 8 unocc 1.573459e-01 4.281633e+00
1352+ Energy of MO: 9 unocc 1.637509e-01 4.455925e+00
1353+ Energy of MO: 10 unocc 1.639131e-01 4.460338e+00
1354+ Energy of MO: 11 unocc 1.845700e-01 5.022445e+00
1355+ Energy of MO: 12 unocc 1.933809e-01 5.262204e+00
1356+ Energy of MO: 13 unocc 1.935370e-01 5.266452e+00
1357+
1358+ | [a.u.] | [eV] |
1359+ Electronic energy(SCF): -1.230265e+01 -3.347748e+02
1360+ Note that this electronic energy includes core-repulsions.
1361+
1362+ | [a.u.] | [eV] |
1363+ Core repulsion energy: 2.177473e+01 5.925253e+02
1364+
1365+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1366+ Total Dipole moment(SCF): 7.887257e-03 1.001184e-02 -1.310366e-04 1.274610e-02 2.004741e-02 2.544757e-02 -3.330618e-04 3.239736e-02
1367+
1368+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1369+ Electronic Dipole moment(SCF): 2.277589e-02 2.351465e-02 -1.561161e-03 3.277373e-02 5.789056e-02 5.976829e-02 -3.968076e-03 8.330252e-02
1370+
1371+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1372+ Core Dipole moment: -1.488864e-02 -1.350280e-02 1.430124e-03 2.015050e-02 -3.784315e-02 -3.432071e-02 3.635014e-03 5.121746e-02
1373+
1374+ | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
1375+ Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.566961e-01
1376+ Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.552611e-01
1377+ Mulliken charge(SCF): 0 2 H 1.000000e+00 8.536540e-02
1378+ Mulliken charge(SCF): 0 3 H 1.000000e+00 8.503703e-02
1379+ Mulliken charge(SCF): 0 4 H 1.000000e+00 8.505861e-02
1380+ Mulliken charge(SCF): 0 5 H 1.000000e+00 8.578534e-02
1381+ Mulliken charge(SCF): 0 6 H 1.000000e+00 8.563117e-02
1382+ Mulliken charge(SCF): 0 7 H 1.000000e+00 8.507957e-02
1383+
1384+
1385+ ====== Optimization Logs ======
1386+ Energy difference: -6.475279e-06 [a.u.]
1387+ Max gradient: 1.321247e-03 [a.u.]
1388+ Rms gradient: 5.466399e-04 [a.u.]
1389+
1390+
1391+
1392+========== START: GEDIIS step 17
1393+
1394+GEDIIS coefficients contains negative value.
1395+Taking RFO step.
1396+Lowest eigenvalue of the augmented Hessian = -0.000005
1397+2nd lowest eigenvalue of the augmented Hessian = 0.051913
1398+3rd lowest eigenvalue of the augmented Hessian = 0.126686
1399+Calculated RFO step size = 0.004182
1400+Trust radius is 0.300000
1401+
1402+actual energy change = -3.406810e-06
1403+expected energy change = -2.432170e-06
1404+actual/expected energy change = 1.400728
1405+ | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1406+ Atom coordinates: 0 C 2.486772e-02 1.013686e-01 -9.226802e-02 1.315943e-02 5.364194e-02 -4.882613e-02
1407+ Atom coordinates: 1 C 2.877546e+00 2.633034e-02 -9.685016e-02 1.522732e+00 1.393341e-02 -5.125090e-02
1408+ Atom coordinates: 2 H -7.041375e-01 2.037648e+00 -9.317703e-02 -3.726135e-01 1.078277e+00 -4.930716e-02
1409+ Atom coordinates: 3 H -7.681190e-01 -8.431762e-01 -1.753531e+00 -4.064710e-01 -4.461896e-01 -9.279285e-01
1410+ Atom coordinates: 4 H -7.612487e-01 -8.411505e-01 1.573697e+00 -4.028355e-01 -4.451177e-01 8.327648e-01
1411+ Atom coordinates: 5 H 3.666896e+00 9.953775e-01 -1.746532e+00 1.940438e+00 5.267311e-01 -9.242250e-01
1412+ Atom coordinates: 6 H 3.671600e+00 9.294424e-01 1.586344e+00 1.942927e+00 4.918397e-01 8.394569e-01
1413+ Atom coordinates: 7 H 3.580963e+00 -1.918291e+00 -1.335734e-01 1.894964e+00 -1.015116e+00 -7.068400e-02
1414+
1415+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1416+ Center of Mass: 1.450493e+00 6.307022e-02 -9.453957e-02 7.675681e-01 3.337532e-02 -5.002819e-02
1417+
1418+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1419+ Center of Core: 1.450494e+00 6.307044e-02 -9.453958e-02 7.675682e-01 3.337544e-02 -5.002819e-02
1420+
1421+ | i-th | occ/unocc | e[a.u.] | e[eV] |
1422+ Energy of MO: 0 occ -1.288987e+00 -3.507540e+01
1423+ Energy of MO: 1 occ -8.693304e-01 -2.365587e+01
1424+ Energy of MO: 2 occ -5.575020e-01 -1.517052e+01
1425+ Energy of MO: 3 occ -5.572433e-01 -1.516348e+01
1426+ Energy of MO: 4 occ -5.074333e-01 -1.380807e+01
1427+ Energy of MO: 5 occ -4.362674e-01 -1.187153e+01
1428+ Energy of MO: 6 occ -4.361132e-01 -1.186734e+01
1429+ Energy of MO: 7 unocc 1.366003e-01 3.717113e+00
1430+ Energy of MO: 8 unocc 1.573982e-01 4.283059e+00
1431+ Energy of MO: 9 unocc 1.638803e-01 4.459447e+00
1432+ Energy of MO: 10 unocc 1.639424e-01 4.461136e+00
1433+ Energy of MO: 11 unocc 1.845570e-01 5.022092e+00
1434+ Energy of MO: 12 unocc 1.934773e-01 5.264827e+00
1435+ Energy of MO: 13 unocc 1.935293e-01 5.266241e+00
1436+
1437+ | [a.u.] | [eV] |
1438+ Electronic energy(SCF): -1.230265e+01 -3.347749e+02
1439+ Note that this electronic energy includes core-repulsions.
1440+
1441+ | [a.u.] | [eV] |
1442+ Core repulsion energy: 2.177688e+01 5.925838e+02
1443+
1444+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1445+ Total Dipole moment(SCF): 6.962392e-03 8.728763e-03 -8.646800e-04 1.119883e-02 1.769664e-02 2.218631e-02 -2.197798e-03 2.846460e-02
1446+
1447+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1448+ Electronic Dipole moment(SCF): 1.826352e-02 2.106891e-02 -1.173771e-03 2.790757e-02 4.642124e-02 5.355183e-02 -2.983428e-03 7.093399e-02
1449+
1450+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1451+ Core Dipole moment: -1.130113e-02 -1.234014e-02 3.090909e-04 1.673589e-02 -2.872460e-02 -3.136552e-02 7.856307e-04 4.253841e-02
1452+
1453+ | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
1454+ Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.565249e-01
1455+ Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.554320e-01
1456+ Mulliken charge(SCF): 0 2 H 1.000000e+00 8.545355e-02
1457+ Mulliken charge(SCF): 0 3 H 1.000000e+00 8.506150e-02
1458+ Mulliken charge(SCF): 0 4 H 1.000000e+00 8.506308e-02
1459+ Mulliken charge(SCF): 0 5 H 1.000000e+00 8.567692e-02
1460+ Mulliken charge(SCF): 0 6 H 1.000000e+00 8.556989e-02
1461+ Mulliken charge(SCF): 0 7 H 1.000000e+00 8.513197e-02
1462+
1463+
1464+ ====== Optimization Logs ======
1465+ Energy difference: -3.406810e-06 [a.u.]
1466+ Max gradient: 1.089635e-03 [a.u.]
1467+ Rms gradient: 3.393079e-04 [a.u.]
1468+
1469+
1470+
1471+========== START: GEDIIS step 18
1472+
1473+GEDIIS history is not sufficient.
1474+Taking RFO step.
1475+Lowest eigenvalue of the augmented Hessian = -0.000003
1476+2nd lowest eigenvalue of the augmented Hessian = 0.052078
1477+3rd lowest eigenvalue of the augmented Hessian = 0.119209
1478+Calculated RFO step size = 0.003655
1479+Trust radius is 0.300000
1480+
1481+actual energy change = -2.357646e-06
1482+expected energy change = -1.642783e-06
1483+actual/expected energy change = 1.435154
1484+ | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1485+ Atom coordinates: 0 C 2.345076e-02 1.012944e-01 -9.222376e-02 1.240961e-02 5.360268e-02 -4.880271e-02
1486+ Atom coordinates: 1 C 2.876451e+00 2.587320e-02 -9.662088e-02 1.522152e+00 1.369151e-02 -5.112957e-02
1487+ Atom coordinates: 2 H -7.022984e-01 2.038309e+00 -9.287997e-02 -3.716403e-01 1.078627e+00 -4.914996e-02
1488+ Atom coordinates: 3 H -7.675639e-01 -8.431537e-01 -1.753348e+00 -4.061773e-01 -4.461777e-01 -9.278319e-01
1489+ Atom coordinates: 4 H -7.613218e-01 -8.413231e-01 1.573651e+00 -4.028741e-01 -4.452090e-01 8.327404e-01
1490+ Atom coordinates: 5 H 3.666465e+00 9.953113e-01 -1.746157e+00 1.940210e+00 5.266961e-01 -9.240264e-01
1491+ Atom coordinates: 6 H 3.670499e+00 9.295854e-01 1.585318e+00 1.942344e+00 4.919154e-01 8.389139e-01
1492+ Atom coordinates: 7 H 3.582686e+00 -1.918347e+00 -1.336296e-01 1.895876e+00 -1.015146e+00 -7.071374e-02
1493+
1494+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1495+ Center of Mass: 1.449574e+00 6.287580e-02 -9.443948e-02 7.670816e-01 3.327244e-02 -4.997522e-02
1496+
1497+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1498+ Center of Core: 1.449574e+00 6.287601e-02 -9.443948e-02 7.670817e-01 3.327255e-02 -4.997522e-02
1499+
1500+ | i-th | occ/unocc | e[a.u.] | e[eV] |
1501+ Energy of MO: 0 occ -1.289053e+00 -3.507720e+01
1502+ Energy of MO: 1 occ -8.693719e-01 -2.365700e+01
1503+ Energy of MO: 2 occ -5.575078e-01 -1.517068e+01
1504+ Energy of MO: 3 occ -5.573137e-01 -1.516540e+01
1505+ Energy of MO: 4 occ -5.073656e-01 -1.380623e+01
1506+ Energy of MO: 5 occ -4.362905e-01 -1.187216e+01
1507+ Energy of MO: 6 occ -4.361984e-01 -1.186966e+01
1508+ Energy of MO: 7 unocc 1.366123e-01 3.717438e+00
1509+ Energy of MO: 8 unocc 1.574074e-01 4.283308e+00
1510+ Energy of MO: 9 unocc 1.639206e-01 4.460541e+00
1511+ Energy of MO: 10 unocc 1.639993e-01 4.462683e+00
1512+ Energy of MO: 11 unocc 1.845231e-01 5.021168e+00
1513+ Energy of MO: 12 unocc 1.934971e-01 5.265366e+00
1514+ Energy of MO: 13 unocc 1.935538e-01 5.266908e+00
1515+
1516+ | [a.u.] | [eV] |
1517+ Electronic energy(SCF): -1.230266e+01 -3.347750e+02
1518+ Note that this electronic energy includes core-repulsions.
1519+
1520+ | [a.u.] | [eV] |
1521+ Core repulsion energy: 2.177788e+01 5.926111e+02
1522+
1523+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1524+ Total Dipole moment(SCF): 5.823329e-03 7.440883e-03 -1.095750e-03 9.512022e-03 1.480143e-02 1.891284e-02 -2.785119e-03 2.417715e-02
1525+
1526+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1527+ Electronic Dipole moment(SCF): 1.178979e-02 1.865284e-02 -8.240114e-04 2.208182e-02 2.996665e-02 4.741081e-02 -2.094429e-03 5.612639e-02
1528+
1529+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1530+ Core Dipole moment: -5.966456e-03 -1.121196e-02 -2.717383e-04 1.270356e-02 -1.516522e-02 -2.849797e-02 -6.906900e-04 3.228924e-02
1531+
1532+ | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
1533+ Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.563046e-01
1534+ Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.557262e-01
1535+ Mulliken charge(SCF): 0 2 H 1.000000e+00 8.553559e-02
1536+ Mulliken charge(SCF): 0 3 H 1.000000e+00 8.512783e-02
1537+ Mulliken charge(SCF): 0 4 H 1.000000e+00 8.512259e-02
1538+ Mulliken charge(SCF): 0 5 H 1.000000e+00 8.557855e-02
1539+ Mulliken charge(SCF): 0 6 H 1.000000e+00 8.550521e-02
1540+ Mulliken charge(SCF): 0 7 H 1.000000e+00 8.516101e-02
1541+
1542+
1543+ ====== Optimization Logs ======
1544+ Energy difference: -2.357646e-06 [a.u.]
1545+ Max gradient: 5.626334e-04 [a.u.]
1546+ Rms gradient: 2.560687e-04 [a.u.]
1547+
1548+
1549+
1550+========== START: GEDIIS step 19
1551+
1552+GEDIIS coefficients contains negative value.
1553+Taking RFO step.
1554+Lowest eigenvalue of the augmented Hessian = -0.000003
1555+2nd lowest eigenvalue of the augmented Hessian = 0.050991
1556+3rd lowest eigenvalue of the augmented Hessian = 0.104926
1557+Calculated RFO step size = 0.003852
1558+Trust radius is 0.300000
1559+
1560+actual energy change = -1.910524e-06
1561+expected energy change = -1.344828e-06
1562+actual/expected energy change = 1.420646
1563+ | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1564+ Atom coordinates: 0 C 2.215488e-02 1.010134e-01 -9.217895e-02 1.172386e-02 5.345400e-02 -4.877900e-02
1565+ Atom coordinates: 1 C 2.875182e+00 2.537111e-02 -9.664206e-02 1.521481e+00 1.342581e-02 -5.114078e-02
1566+ Atom coordinates: 2 H -7.002890e-01 2.039397e+00 -9.263334e-02 -3.705770e-01 1.079202e+00 -4.901945e-02
1567+ Atom coordinates: 3 H -7.671576e-01 -8.433433e-01 -1.753617e+00 -4.059623e-01 -4.462780e-01 -9.279739e-01
1568+ Atom coordinates: 4 H -7.613412e-01 -8.416019e-01 1.573907e+00 -4.028844e-01 -4.453565e-01 8.328757e-01
1569+ Atom coordinates: 5 H 3.665788e+00 9.952152e-01 -1.745547e+00 1.939851e+00 5.266452e-01 -9.237035e-01
1570+ Atom coordinates: 6 H 3.669608e+00 9.301426e-01 1.584674e+00 1.941873e+00 4.922103e-01 8.385735e-01
1571+ Atom coordinates: 7 H 3.584423e+00 -1.918645e+00 -1.338541e-01 1.896795e+00 -1.015303e+00 -7.083255e-02
1572+
1573+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1574+ Center of Mass: 1.448636e+00 6.258927e-02 -9.443084e-02 7.665849e-01 3.312081e-02 -4.997065e-02
1575+
1576+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1577+ Center of Core: 1.448636e+00 6.258944e-02 -9.443083e-02 7.665849e-01 3.312090e-02 -4.997064e-02
1578+
1579+ | i-th | occ/unocc | e[a.u.] | e[eV] |
1580+ Energy of MO: 0 occ -1.289064e+00 -3.507750e+01
1581+ Energy of MO: 1 occ -8.693095e-01 -2.365531e+01
1582+ Energy of MO: 2 occ -5.575173e-01 -1.517094e+01
1583+ Energy of MO: 3 occ -5.573560e-01 -1.516655e+01
1584+ Energy of MO: 4 occ -5.073168e-01 -1.380490e+01
1585+ Energy of MO: 5 occ -4.362864e-01 -1.187205e+01
1586+ Energy of MO: 6 occ -4.362227e-01 -1.187032e+01
1587+ Energy of MO: 7 unocc 1.366262e-01 3.717818e+00
1588+ Energy of MO: 8 unocc 1.573867e-01 4.282745e+00
1589+ Energy of MO: 9 unocc 1.639148e-01 4.460384e+00
1590+ Energy of MO: 10 unocc 1.640266e-01 4.463427e+00
1591+ Energy of MO: 11 unocc 1.844911e-01 5.020298e+00
1592+ Energy of MO: 12 unocc 1.934883e-01 5.265126e+00
1593+ Energy of MO: 13 unocc 1.935653e-01 5.267223e+00
1594+
1595+ | [a.u.] | [eV] |
1596+ Electronic energy(SCF): -1.230266e+01 -3.347750e+02
1597+ Note that this electronic energy includes core-repulsions.
1598+
1599+ | [a.u.] | [eV] |
1600+ Core repulsion energy: 2.177799e+01 5.926140e+02
1601+
1602+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1603+ Total Dipole moment(SCF): 3.939622e-03 6.004209e-03 -8.185465e-04 7.227805e-03 1.001352e-02 1.526118e-02 -2.080538e-03 1.837125e-02
1604+
1605+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1606+ Electronic Dipole moment(SCF): 4.459371e-03 1.555343e-02 -4.966441e-04 1.618771e-02 1.133459e-02 3.953290e-02 -1.262344e-03 4.114506e-02
1607+
1608+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1609+ Core Dipole moment: -5.197486e-04 -9.549226e-03 -3.219024e-04 9.568776e-03 -1.321069e-03 -2.427172e-02 -8.181945e-04 2.432141e-02
1610+
1611+ | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
1612+ Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560898e-01
1613+ Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.560401e-01
1614+ Mulliken charge(SCF): 0 2 H 1.000000e+00 8.560422e-02
1615+ Mulliken charge(SCF): 0 3 H 1.000000e+00 8.520676e-02
1616+ Mulliken charge(SCF): 0 4 H 1.000000e+00 8.520666e-02
1617+ Mulliken charge(SCF): 0 5 H 1.000000e+00 8.548309e-02
1618+ Mulliken charge(SCF): 0 6 H 1.000000e+00 8.543158e-02
1619+ Mulliken charge(SCF): 0 7 H 1.000000e+00 8.519765e-02
1620+
1621+
1622+ ====== Optimization Logs ======
1623+ Energy difference: -1.910524e-06 [a.u.]
1624+ Max gradient: 5.194529e-04 [a.u.]
1625+ Rms gradient: 2.561507e-04 [a.u.]
1626+
1627+
1628+
1629+========== START: GEDIIS step 20
1630+
1631+GEDIIS history is not sufficient.
1632+Taking RFO step.
1633+Lowest eigenvalue of the augmented Hessian = -0.000002
1634+2nd lowest eigenvalue of the augmented Hessian = 0.048445
1635+3rd lowest eigenvalue of the augmented Hessian = 0.092153
1636+Calculated RFO step size = 0.003565
1637+Trust radius is 0.300000
1638+
1639+actual energy change = -1.398184e-06
1640+expected energy change = -9.980795e-07
1641+actual/expected energy change = 1.400875
1642+ | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1643+ Atom coordinates: 0 C 2.142356e-02 1.005990e-01 -9.213304e-02 1.133686e-02 5.323469e-02 -4.875471e-02
1644+ Atom coordinates: 1 C 2.874221e+00 2.478110e-02 -9.680904e-02 1.520972e+00 1.311359e-02 -5.122913e-02
1645+ Atom coordinates: 2 H -6.984306e-01 2.040559e+00 -9.250460e-02 -3.695935e-01 1.079818e+00 -4.895133e-02
1646+ Atom coordinates: 3 H -7.671726e-01 -8.435582e-01 -1.754268e+00 -4.059703e-01 -4.463918e-01 -9.283188e-01
1647+ Atom coordinates: 4 H -7.614918e-01 -8.418999e-01 1.574417e+00 -4.029641e-01 -4.455142e-01 8.331458e-01
1648+ Atom coordinates: 5 H 3.664876e+00 9.950860e-01 -1.744891e+00 1.939369e+00 5.265768e-01 -9.233564e-01
1649+ Atom coordinates: 6 H 3.668912e+00 9.308522e-01 1.584407e+00 1.941504e+00 4.925857e-01 8.384318e-01
1650+ Atom coordinates: 7 H 3.586030e+00 -1.918870e+00 -1.341088e-01 1.897645e+00 -1.015422e+00 -7.096734e-02
1651+
1652+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1653+ Center of Mass: 1.448016e+00 6.222173e-02 -9.447513e-02 7.662573e-01 3.292632e-02 -4.999409e-02
1654+
1655+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1656+ Center of Core: 1.448016e+00 6.222186e-02 -9.447513e-02 7.662572e-01 3.292639e-02 -4.999409e-02
1657+
1658+ | i-th | occ/unocc | e[a.u.] | e[eV] |
1659+ Energy of MO: 0 occ -1.289038e+00 -3.507679e+01
1660+ Energy of MO: 1 occ -8.691891e-01 -2.365203e+01
1661+ Energy of MO: 2 occ -5.575199e-01 -1.517101e+01
1662+ Energy of MO: 3 occ -5.573755e-01 -1.516708e+01
1663+ Energy of MO: 4 occ -5.073001e-01 -1.380445e+01
1664+ Energy of MO: 5 occ -4.362521e-01 -1.187112e+01
1665+ Energy of MO: 6 occ -4.362044e-01 -1.186982e+01
1666+ Energy of MO: 7 unocc 1.366390e-01 3.718165e+00
1667+ Energy of MO: 8 unocc 1.573508e-01 4.281768e+00
1668+ Energy of MO: 9 unocc 1.638902e-01 4.459714e+00
1669+ Energy of MO: 10 unocc 1.640105e-01 4.462990e+00
1670+ Energy of MO: 11 unocc 1.844722e-01 5.019785e+00
1671+ Energy of MO: 12 unocc 1.934758e-01 5.264787e+00
1672+ Energy of MO: 13 unocc 1.935501e-01 5.266808e+00
1673+
1674+ | [a.u.] | [eV] |
1675+ Electronic energy(SCF): -1.230266e+01 -3.347751e+02
1676+ Note that this electronic energy includes core-repulsions.
1677+
1678+ | [a.u.] | [eV] |
1679+ Core repulsion energy: 2.177749e+01 5.926004e+02
1680+
1681+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1682+ Total Dipole moment(SCF): 1.342936e-03 4.585280e-03 -2.330163e-04 4.783573e-03 3.413404e-03 1.165462e-02 -5.922685e-04 1.215863e-02
1683+
1684+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1685+ Electronic Dipole moment(SCF): -1.729974e-03 1.200172e-02 -1.681750e-04 1.212693e-02 -4.397157e-03 3.050533e-02 -4.274583e-04 3.082358e-02
1686+
1687+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1688+ Core Dipole moment: 3.072910e-03 -7.416438e-03 -6.484129e-05 8.028109e-03 7.810561e-03 -1.885071e-02 -1.648102e-04 2.040542e-02
1689+
1690+ | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
1691+ Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559568e-01
1692+ Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.562607e-01
1693+ Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563689e-02
1694+ Mulliken charge(SCF): 0 3 H 1.000000e+00 8.527143e-02
1695+ Mulliken charge(SCF): 0 4 H 1.000000e+00 8.528729e-02
1696+ Mulliken charge(SCF): 0 5 H 1.000000e+00 8.540630e-02
1697+ Mulliken charge(SCF): 0 6 H 1.000000e+00 8.536706e-02
1698+ Mulliken charge(SCF): 0 7 H 1.000000e+00 8.524853e-02
1699+
1700+
1701+ ====== Optimization Logs ======
1702+ Energy difference: -1.398184e-06 [a.u.]
1703+ Max gradient: 5.096594e-04 [a.u.]
1704+ Rms gradient: 2.448385e-04 [a.u.]
1705+
1706+
1707+
1708+========== START: GEDIIS step 21
1709+
1710+GEDIIS coefficients contains negative value.
1711+Taking RFO step.
1712+Lowest eigenvalue of the augmented Hessian = -0.000001
1713+2nd lowest eigenvalue of the augmented Hessian = 0.045247
1714+3rd lowest eigenvalue of the augmented Hessian = 0.088212
1715+Calculated RFO step size = 0.002780
1716+Trust radius is 0.300000
1717+
1718+actual energy change = -9.018689e-07
1719+expected energy change = -6.490187e-07
1720+actual/expected energy change = 1.389589
1721+ | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1722+ Atom coordinates: 0 C 2.131931e-02 1.001712e-01 -9.207329e-02 1.128169e-02 5.300832e-02 -4.872308e-02
1723+ Atom coordinates: 1 C 2.873843e+00 2.420856e-02 -9.695338e-02 1.520772e+00 1.281062e-02 -5.130552e-02
1724+ Atom coordinates: 2 H -6.969592e-01 2.041351e+00 -9.248592e-02 -3.688149e-01 1.080237e+00 -4.894144e-02
1725+ Atom coordinates: 3 H -7.675594e-01 -8.436628e-01 -1.755051e+00 -4.061749e-01 -4.464471e-01 -9.287331e-01
1726+ Atom coordinates: 4 H -7.617935e-01 -8.421220e-01 1.575012e+00 -4.031237e-01 -4.456318e-01 8.334606e-01
1727+ Atom coordinates: 5 H 3.663984e+00 9.949967e-01 -1.744434e+00 1.938897e+00 5.265296e-01 -9.231145e-01
1728+ Atom coordinates: 6 H 3.668374e+00 9.314557e-01 1.584379e+00 1.941220e+00 4.929051e-01 8.384171e-01
1729+ Atom coordinates: 7 H 3.587161e+00 -1.918849e+00 -1.342838e-01 1.898244e+00 -1.015411e+00 -7.105991e-02
1730+
1731+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1732+ Center of Mass: 1.447840e+00 6.185569e-02 -9.450608e-02 7.661638e-01 3.273262e-02 -5.001047e-02
1733+
1734+ | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
1735+ Center of Core: 1.447840e+00 6.185579e-02 -9.450609e-02 7.661638e-01 3.273267e-02 -5.001047e-02
1736+
1737+ | i-th | occ/unocc | e[a.u.] | e[eV] |
1738+ Energy of MO: 0 occ -1.289005e+00 -3.507589e+01
1739+ Energy of MO: 1 occ -8.690759e-01 -2.364895e+01
1740+ Energy of MO: 2 occ -5.575179e-01 -1.517096e+01
1741+ Energy of MO: 3 occ -5.573832e-01 -1.516729e+01
1742+ Energy of MO: 4 occ -5.073001e-01 -1.380445e+01
1743+ Energy of MO: 5 occ -4.362195e-01 -1.187023e+01
1744+ Energy of MO: 6 occ -4.361694e-01 -1.186887e+01
1745+ Energy of MO: 7 unocc 1.366485e-01 3.718425e+00
1746+ Energy of MO: 8 unocc 1.573178e-01 4.280869e+00
1747+ Energy of MO: 9 unocc 1.638674e-01 4.459095e+00
1748+ Energy of MO: 10 unocc 1.639790e-01 4.462131e+00
1749+ Energy of MO: 11 unocc 1.844632e-01 5.019539e+00
1750+ Energy of MO: 12 unocc 1.934645e-01 5.264480e+00
1751+ Energy of MO: 13 unocc 1.935288e-01 5.266228e+00
1752+
1753+ | [a.u.] | [eV] |
1754+ Electronic energy(SCF): -1.230266e+01 -3.347751e+02
1755+ Note that this electronic energy includes core-repulsions.
1756+
1757+ | [a.u.] | [eV] |
1758+ Core repulsion energy: 2.177689e+01 5.925840e+02
1759+
1760+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1761+ Total Dipole moment(SCF): -1.217013e-03 3.395702e-03 2.960724e-04 3.619333e-03 -3.093339e-03 8.631015e-03 7.525412e-04 9.199429e-03
1762+
1763+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1764+ Electronic Dipole moment(SCF): -5.315047e-03 8.688082e-03 1.813112e-04 1.018653e-02 -1.350950e-02 2.208291e-02 4.608472e-04 2.589158e-02
1765+
1766+ | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
1767+ Core Dipole moment: 4.098034e-03 -5.292380e-03 1.147612e-04 6.694501e-03 1.041617e-02 -1.345189e-02 2.916940e-04 1.701573e-02
1768+
1769+ | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
1770+ Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559338e-01
1771+ Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563453e-01
1772+ Mulliken charge(SCF): 0 2 H 1.000000e+00 8.562820e-02
1773+ Mulliken charge(SCF): 0 3 H 1.000000e+00 8.530930e-02
1774+ Mulliken charge(SCF): 0 4 H 1.000000e+00 8.534584e-02
1775+ Mulliken charge(SCF): 0 5 H 1.000000e+00 8.536019e-02
1776+ Mulliken charge(SCF): 0 6 H 1.000000e+00 8.533061e-02
1777+ Mulliken charge(SCF): 0 7 H 1.000000e+00 8.530496e-02
1778+
1779+
1780+ ====== Optimization Logs ======
1781+ Energy difference: -9.018689e-07 [a.u.]
1782+ Max gradient: 4.356745e-04 [a.u.]
1783+ Rms gradient: 1.974443e-04 [a.u.]
1784+
1785+
1786+ Geometry otimization met convergence criterion(^^b
1787+
1788+
1789+********** DONE: Geometry optimization **********
1790+ Summary for memory usage:
1791+ Max Heap: 0.414272[MB].
1792+ Current Heap(Leaked): 0.010752[MB].
1793+
1794+
1795+ >>>>> The MolDS finished normally! <<<<<
1796+ >>>>> CPU time: 37.48[s]. <<<<<
1797+ >>>>> Elapsed time: 10[s]. <<<<<
1798+ >>>>> Elapsed time(OMP): 9.15773[s]. <<<<<
1799+ >>>>> See you. <<<<<
1800+
1801+