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Ticket #16125: diclofenac.out

File diclofenac.out, 229.8 KB (added by zhaochen@…, 13 months ago)
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1
2	*****************
3	* O R C A *
4	*****************
5
6	#,
7	###
8	####
9	#####
10	######
11	########,
12	,,################,,,,,
13	,,#################################,,
14	,,##########################################,,
15	,#########################################, ''#####,
16	,#############################################,, '####,
17	,##################################################,,,,####,
18	,###########'''' ''''###############################
19	,#####'' ,,,,##########,,,, '''####''' '####
20	,##' ,,,,###########################,,, '##
21	' ,,###'''' '''############,,,
22	,,##'' '''############,,,, ,,,,,,###''
23	,#'' '''#######################'''
24	' ''''####''''
25	,#######, #######, ,#######, ##
26	,#' '#, ## ## ,#' '#, #''# ,####, ,####,
27	## ## ## ,#' ## #' '# #' #' '#
28	## ## ####### ## ,######, #####, # #
29	'#, ,#' ## ## '#, ,#' ,# #, #, # #, ,#
30	'#######' ## ## '#######' #' '# '####' # '####'
31
32
33
34	#########################################################
35	# -***- #
36	# Department of theory and spectroscopy #
37	# #
38	# Frank Neese #
39	# #
40	# Directorship, Architecture, Infrastructure #
41	# SHARK, DRIVERS #
42	# Core code/Algorithms in most modules #
43	# #
44	# Max Planck Institute fuer Kohlenforschung #
45	# Kaiser Wilhelm Platz 1 #
46	# D-45470 Muelheim/Ruhr #
47	# Germany #
48	# #
49	# All rights reserved #
50	# -***- #
51	#########################################################
52
53
54	Program Version 6.0.0 - RELEASE -
55
56
57	With contributions from (in alphabetic order):
58	Daniel Aravena : Magnetic Suceptibility
59	Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
60	Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
61	Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
62	Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
63	Martin Brehm : Molecular dynamics
64	Dmytro Bykov : pre 5.0 version of the SCF Hessian
65	Marcos Casanova-PÃ¡ez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
66	Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
67	Pauline Colinet : FMM embedding
68	Dipayan Datta : RHF DLPNO-CCSD density
69	Achintya Kumar Dutta : EOM-CC, STEOM-CC
70	Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
71	Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
72	Miquel Garcia : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
73	Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
74	Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
75	Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
76	Ingolf Harden : AUTO-CI MPn and infrastructure
77	Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar.
78	Lee Huntington : MR-EOM, pCC
79	Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
80	Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
81	Emily Kempfer : AUTO-CI, RHF CISDT and CCSDT
82	Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
83	Axel Koslowski : Symmetry handling
84	Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
85	Lucas Lang : DCDCAS
86	Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
87	Spencer Leger : CASSCF response
88	Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
89	Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization
90	Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
91	Dimitrios Pantazis : SARC Basis sets
92	Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
93	Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, (ASA, deprecated), ECA, 1-Electron XAS/XES, NRVS
94	Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
95	Christoph Reimann : Effective Core Potentials
96	Marius Retegan : Local ZFS, SOC
97	Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
98	Michael Roemelt : Original ROCIS implementation
99	Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
100	Barbara Sandhoefer : DKH picture change effects
101	Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2 and variants, FIC-MRCI
102	Bernardo de Souza : ESD, SOC TD-DFT
103	Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
104	Van Anh Tran : RI-MP2 g-tensors
105	Willem Van den Heuvel : Paramagnetic NMR
106	Zikuan Wang : NOTCH, Electric field optimization
107	Frank Wennmohs : Technical directorship and infrastructure
108	Hang Xu : AUTO-CI-Response properties
109
110
111	We gratefully acknowledge several colleagues who have allowed us to
112	interface, adapt or use parts of their codes:
113	Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization,
114	C. Bannwarth, S. Ehlert, DFT functionals, gCP, sTDA/sTD-DF
115	L. Wittmann, M. Mueller
116	Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
117	Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
118	Ulf Ekstrom : XCFun DFT Library
119	Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
120	Frank Weinhold : gennbo (NPA and NBO analysis)
121	Simon Mueller : openCOSMO-RS
122	Christopher J. Cramer and Donald G. Truhlar : smd solvation model
123	Lars Goerigk : TD-DFT with DH, B97 family of functionals
124	V. Asgeirsson, H. Jonsson : NEB implementation
125	FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT
126	MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM,
127	LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT,
128	nearIR, NL-DFT gradient (VV10), updates on ESD,
129	ML-optimized integration grids, MBIS, APM,
130	GOAT, DOCKER, SOLVATOR, interface openCOSMO-RS
131	S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
132	Liviu Ungur et al : ANISO software
133
134
135	Your calculation uses the libint2 library for the computation of 2-el integrals
136	For citations please refer to: http://libint.valeyev.net
137
138	Your ORCA version has been built with support for libXC version: 6.2.2
139	For citations please refer to: https://libxc.gitlab.io
140
141	This ORCA versions uses:
142	CBLAS interface : Fast vector & matrix operations
143	LAPACKE interface : Fast linear algebra routines
144	Shared memory : Shared parallel matrices
145
146
147	Your calculation utilizes the atom-pairwise dispersion correction
148	based on EEQ partial charges (D4)
149
150
151	Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!)
152	================================================================================
153
154	----- Orbital basis set information -----
155	Your calculation utilizes the basis: def2-TZVPP
156	F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).
157
158	----- AuxJ basis set information -----
159	Your calculation utilizes the auxiliary basis: def2/J
160	F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).
161
162	================================================================================
163	WARNINGS
164	Please study these warnings very carefully!
165	================================================================================
166
167
168	WARNING: For VCD calculations, the electric field origin must be at (0,0,0)
169	=> Setting: %elprop Origin=0,0,0
170
171	================================================================================
172	INPUT FILE
173	================================================================================
174	NAME = diclofenac.inp
175	\| 1> ! FREQ B3LYP D4 def2-TZVPP CPCM(chloroform)
176
177	\| 2>
178
179	\| 3> %FREQ
180
181	\| 4> DOVCD true
182
183	\| 5> END
184
185	\| 6>
186
187	\| 7> *xyz 0 1
188
189	\| 8> C -0.89832 2.01526 -0.79877
190
191	\| 9> C -1.51178 3.21228 -1.15157
192
193	\| 10> C -0.90493 4.42459 -0.83574
194
195	\| 11> C 0.31648 4.45438 -0.15191
196
197	\| 12> C 0.94220 3.24368 0.19025
198
199	\| 13> C 0.32479 2.03287 -0.13500
200
201	\| 14> C 2.29316 3.19951 0.90216
202
203	\| 15> C 3.44392 3.03184 -0.07110
204
205	\| 16> O 4.31090 2.19404 0.06515
206
207	\| 17> O 3.44588 3.88829 -1.05969
208
209	\| 18> N 0.92357 5.65460 0.13791
210
211	\| 19> C 0.46158 6.94419 0.02853
212
213	\| 20> C -0.69742 7.37860 0.69255
214
215	\| 21> C -1.12470 8.69975 0.56230
216
217	\| 22> C -0.39964 9.59975 -0.21386
218
219	\| 23> C 0.76589 9.18415 -0.85112
220
221	\| 24> C 1.20028 7.86579 -0.72422
222
223	\| 25> Cl 2.65913 7.39301 -1.53373
224
225	\| 26> Cl -1.60191 6.33796 1.74560
226
227	\| 27> H -1.36924 1.06746 -1.04845
228
229	\| 28> H -2.46236 3.20161 -1.67924
230
231	\| 29> H -1.39505 5.34717 -1.13662
232
233	\| 30> H 0.80244 1.09066 0.12469
234
235	\| 31> H 2.30211 2.36240 1.60484
236
237	\| 32> H 2.45631 4.09794 1.50095
238
239	\| 33> H 2.62618 4.41158 -1.00225
240
241	\| 34> H 1.92808 5.59613 0.26060
242
243	\| 35> H -2.02148 9.03450 1.07841
244
245	\| 36> H -0.73581 10.62922 -0.31094
246
247	\| 37> H 1.33791 9.89145 -1.44709
248
249	\| 38> END OF INPUT**
250	================================================================================
251
252	****************************
253	* Single Point Calculation *
254	****************************
255
256	---------------------------------
257	CARTESIAN COORDINATES (ANGSTROEM)
258	---------------------------------
259	C -0.898320 2.015260 -0.798770
260	C -1.511780 3.212280 -1.151570
261	C -0.904930 4.424590 -0.835740
262	C 0.316480 4.454380 -0.151910
263	C 0.942200 3.243680 0.190250
264	C 0.324790 2.032870 -0.135000
265	C 2.293160 3.199510 0.902160
266	C 3.443920 3.031840 -0.071100
267	O 4.310900 2.194040 0.065150
268	O 3.445880 3.888290 -1.059690
269	N 0.923570 5.654600 0.137910
270	C 0.461580 6.944190 0.028530
271	C -0.697420 7.378600 0.692550
272	C -1.124700 8.699750 0.562300
273	C -0.399640 9.599750 -0.213860
274	C 0.765890 9.184150 -0.851120
275	C 1.200280 7.865790 -0.724220
276	Cl 2.659130 7.393010 -1.533730
277	Cl -1.601910 6.337960 1.745600
278	H -1.369240 1.067460 -1.048450
279	H -2.462360 3.201610 -1.679240
280	H -1.395050 5.347170 -1.136620
281	H 0.802440 1.090660 0.124690
282	H 2.302110 2.362400 1.604840
283	H 2.456310 4.097940 1.500950
284	H 2.626180 4.411580 -1.002250
285	H 1.928080 5.596130 0.260600
286	H -2.021480 9.034500 1.078410
287	H -0.735810 10.629220 -0.310940
288	H 1.337910 9.891450 -1.447090
289
290	----------------------------
291	CARTESIAN COORDINATES (A.U.)
292	----------------------------
293	NO LB ZA FRAG MASS X Y Z
294	0 C 6.0000 0 12.011 -1.697579 3.808289 -1.509457
295	1 C 6.0000 0 12.011 -2.856850 6.070329 -2.176152
296	2 C 6.0000 0 12.011 -1.710070 8.361263 -1.579320
297	3 C 6.0000 0 12.011 0.598061 8.417558 -0.287068
298	4 C 6.0000 0 12.011 1.780500 6.129667 0.359520
299	5 C 6.0000 0 12.011 0.613764 3.841568 -0.255113
300	6 C 6.0000 0 12.011 4.333444 6.046198 1.704835
301	7 C 6.0000 0 12.011 6.508066 5.729347 -0.134360
302	8 O 8.0000 0 15.999 8.146420 4.146135 0.123116
303	9 O 8.0000 0 15.999 6.511769 7.347803 -2.002524
304	10 N 7.0000 0 14.007 1.745294 10.685645 0.260612
305	11 C 6.0000 0 12.011 0.872260 13.122617 0.053914
306	12 C 6.0000 0 12.011 -1.317933 13.943533 1.308730
307	13 C 6.0000 0 12.011 -2.125375 16.440145 1.062593
308	14 C 6.0000 0 12.011 -0.755210 18.140898 -0.404137
309	15 C 6.0000 0 12.011 1.447322 17.355528 -1.608384
310	16 C 6.0000 0 12.011 2.268200 14.864189 -1.368577
311	17 Cl 17.0000 0 35.453 5.025027 13.970764 -2.898330
312	18 Cl 17.0000 0 35.453 -3.027171 11.977009 3.298706
313	19 H 1.0000 0 1.008 -2.587489 2.017207 -1.981283
314	20 H 1.0000 0 1.008 -4.653186 6.050166 -3.173304
315	21 H 1.0000 0 1.008 -2.636262 10.104687 -2.147901
316	22 H 1.0000 0 1.008 1.516392 2.061049 0.235630
317	23 H 1.0000 0 1.008 4.350357 4.464289 3.032708
318	24 H 1.0000 0 1.008 4.641753 7.743984 2.836384
319	25 H 1.0000 0 1.008 4.962761 8.336678 -1.893978
320	26 H 1.0000 0 1.008 3.643543 10.575153 0.492463
321	27 H 1.0000 0 1.008 -3.820044 17.072731 2.037900
322	28 H 1.0000 0 1.008 -1.390479 20.086315 -0.587591
323	29 H 1.0000 0 1.008 2.528283 18.692132 -2.734604
324
325	--------------------------------
326	INTERNAL COORDINATES (ANGSTROEM)
327	--------------------------------
328	C 0 0 0 0.000000000000 0.00000000 0.00000000
329	C 1 0 0 1.390560279887 0.00000000 0.00000000
330	C 2 1 0 1.392016899143 119.98682789 0.00000000
331	C 3 2 1 1.400126173279 120.64031122 359.38284053
332	C 4 3 2 1.405131123419 119.27934039 1.33172275
333	C 1 2 3 1.391725115495 119.85613858 359.73516703
334	C 5 4 3 1.527697535051 122.15288866 178.30133754
335	C 7 5 4 1.516442163124 112.03535377 264.35113586
336	O 8 7 5 1.213312500100 123.12863524 229.98424446
337	O 8 7 5 1.307983421990 114.44520043 51.52082174
338	N 4 3 2 1.375893145887 120.42111865 178.88851421
339	C 11 4 3 1.374205629664 130.80640835 9.85305868
340	C 12 11 4 1.404605143270 122.00587690 57.90113587
341	C 13 12 11 1.394622021696 120.10823873 179.47628703
342	C 14 13 12 1.392169655322 120.32599220 359.32715178
343	C 15 14 13 1.391863444631 119.89079785 359.26459243
344	C 16 15 14 1.393869208965 120.11256129 0.64701043
345	Cl 17 16 15 1.734090738975 118.52532784 180.09036051
346	Cl 13 12 11 1.734920191882 122.11477619 2.23787339
347	H 1 2 3 1.087396242774 120.06621513 180.25043479
348	H 2 1 3 1.087268050758 120.02523878 179.63640079
349	H 3 2 1 1.087152356020 118.66797524 178.97394550
350	H 6 1 2 1.087818046688 119.26108560 180.80504230
351	H 7 5 4 1.092974124579 109.20695398 143.78481518
352	H 7 5 4 1.091944985565 111.33864989 27.02042214
353	H 10 8 7 0.974186772493 107.81215557 354.23627399
354	H 11 4 3 1.013662624891 114.35741882 204.72856377
355	H 14 13 12 1.087493201358 119.99506250 180.09070857
356	H 15 14 13 1.087310110410 120.05548444 180.10889250
357	H 16 15 14 1.087501913240 119.81281355 180.75495968
358
359	---------------------------
360	INTERNAL COORDINATES (A.U.)
361	---------------------------
362	C 0 0 0 0.000000000000 0.00000000 0.00000000
363	C 1 0 0 2.627778101696 0.00000000 0.00000000
364	C 2 1 0 2.630530713171 119.98682789 0.00000000
365	C 3 2 1 2.645855020432 120.64031122 359.38284053
366	C 4 3 2 2.655313005511 119.27934039 1.33172275
367	C 1 2 3 2.629979321986 119.85613858 359.73516703
368	C 5 4 3 2.886929956712 122.15288866 178.30133754
369	C 7 5 4 2.865660386235 112.03535377 264.35113586
370	O 8 7 5 2.292828340053 123.12863524 229.98424446
371	O 8 7 5 2.471730455270 114.44520043 51.52082174
372	N 4 3 2 2.600061235267 120.42111865 178.88851421
373	C 11 4 3 2.596872291758 130.80640835 9.85305868
374	C 12 11 4 2.654319047077 122.00587690 57.90113587
375	C 13 12 11 2.635453681341 120.10823873 179.47628703
376	C 14 13 12 2.630819380515 120.32599220 359.32715178
377	C 15 14 13 2.630240726169 119.89079785 359.26459243
378	C 16 15 14 2.634031071449 120.11256129 0.64701043
379	Cl 17 16 15 3.276956588032 118.52532784 180.09036051
380	Cl 13 12 11 3.278524026867 122.11477619 2.23787339
381	H 1 2 3 2.054881097899 120.06621513 180.25043479
382	H 2 1 3 2.054638850096 120.02523878 179.63640079
383	H 3 2 1 2.054420218725 118.66797524 178.97394550
384	H 6 1 2 2.055678191777 119.26108560 180.80504230
385	H 7 5 4 2.065421766917 109.20695398 143.78481518
386	H 7 5 4 2.063476976026 111.33864989 27.02042214
387	H 10 8 7 1.840946203300 107.81215557 354.23627399
388	H 11 4 3 1.915544753235 114.35741882 204.72856377
389	H 14 13 12 2.055064323068 119.99506250 180.09070857
390	H 15 14 13 2.054718331319 120.05548444 180.10889250
391	H 16 15 14 2.055080786138 119.81281355 180.75495968
392
393	---------------------
394	BASIS SET INFORMATION
395	---------------------
396	There are 5 groups of distinct atoms
397
398	Group 1 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
399	Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
400	Group 3 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
401	Group 4 Type Cl : 14s9p3d1f contracted to 5s5p3d1f pattern {73211/51111/111/1}
402	Group 5 Type H : 5s2p1d contracted to 3s2p1d pattern {311/11/1}
403
404	Atom 0C basis set group => 1
405	Atom 1C basis set group => 1
406	Atom 2C basis set group => 1
407	Atom 3C basis set group => 1
408	Atom 4C basis set group => 1
409	Atom 5C basis set group => 1
410	Atom 6C basis set group => 1
411	Atom 7C basis set group => 1
412	Atom 8O basis set group => 2
413	Atom 9O basis set group => 2
414	Atom 10N basis set group => 3
415	Atom 11C basis set group => 1
416	Atom 12C basis set group => 1
417	Atom 13C basis set group => 1
418	Atom 14C basis set group => 1
419	Atom 15C basis set group => 1
420	Atom 16C basis set group => 1
421	Atom 17Cl basis set group => 4
422	Atom 18Cl basis set group => 4
423	Atom 19H basis set group => 5
424	Atom 20H basis set group => 5
425	Atom 21H basis set group => 5
426	Atom 22H basis set group => 5
427	Atom 23H basis set group => 5
428	Atom 24H basis set group => 5
429	Atom 25H basis set group => 5
430	Atom 26H basis set group => 5
431	Atom 27H basis set group => 5
432	Atom 28H basis set group => 5
433	Atom 29H basis set group => 5
434	---------------------------------
435	AUXILIARY/J BASIS SET INFORMATION
436	---------------------------------
437	There are 5 groups of distinct atoms
438
439	Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
440	Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
441	Group 3 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
442	Group 4 Type Cl : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1}
443	Group 5 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
444
445	Atom 0C basis set group => 1
446	Atom 1C basis set group => 1
447	Atom 2C basis set group => 1
448	Atom 3C basis set group => 1
449	Atom 4C basis set group => 1
450	Atom 5C basis set group => 1
451	Atom 6C basis set group => 1
452	Atom 7C basis set group => 1
453	Atom 8O basis set group => 2
454	Atom 9O basis set group => 2
455	Atom 10N basis set group => 3
456	Atom 11C basis set group => 1
457	Atom 12C basis set group => 1
458	Atom 13C basis set group => 1
459	Atom 14C basis set group => 1
460	Atom 15C basis set group => 1
461	Atom 16C basis set group => 1
462	Atom 17Cl basis set group => 4
463	Atom 18Cl basis set group => 4
464	Atom 19H basis set group => 5
465	Atom 20H basis set group => 5
466	Atom 21H basis set group => 5
467	Atom 22H basis set group => 5
468	Atom 23H basis set group => 5
469	Atom 24H basis set group => 5
470	Atom 25H basis set group => 5
471	Atom 26H basis set group => 5
472	Atom 27H basis set group => 5
473	Atom 28H basis set group => 5
474	Atom 29H basis set group => 5
475	------------------------------------------------------------------------------
476	ORCA STARTUP CALCULATIONS
477	-- RI-GTO INTEGRALS CHOSEN --
478	------------------------------------------------------------------------------
479	------------------------------------------------------------------------------
480	___
481	/ \ - P O W E R E D B Y -
482	/ \
483	\| \| \| _ _ __ _____ __ __
484	\| \| \| \| \| \| \| / \ \| _ \ \| \| / \|
485	\ \/ \| \| \| \| / \ \| \| \| \| \| \| / /
486	/ \ \ \| \|__\| \| / /\ \ \| \|_\| \| \| \|/ /
487	\| \| \| \| __ \| / /__\ \ \| / \| \
488	\| \| \| \| \| \| \| \| __ \| \| \ \| \|\ \
489	\ / \| \| \| \| \| \| \| \| \| \|\ \ \| \| \ \
490	\___/ \|_\| \|_\| \|__\| \|__\| \|_\| \__\ \|__\| \__/
491
492	- O R C A' S B I G F R I E N D -
493	&
494	- I N T E G R A L F E E D E R -
495
496	v1 FN, 2020, v2 2021, v3 2022-2024
497	------------------------------------------------------------------------------
498
499
500	----------------------
501	SHARK INTEGRAL PACKAGE
502	----------------------
503
504	Number of atoms ... 30
505	Number of basis functions ... 765
506	Number of shells ... 281
507	Maximum angular momentum ... 3
508	Integral batch strategy ... SHARK/LIBINT Hybrid
509	RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
510	Printlevel ... 1
511	Contraction scheme used ... SEGMENTED contraction
512	Prescreening option ... SCHWARTZ
513	Thresh ... 1.000e-10
514	Tcut ... 1.000e-11
515	Tpresel ... 1.000e-11
516	Coulomb Range Separation ... NOT USED
517	Exchange Range Separation ... NOT USED
518	Multipole approximations ... NOT USED
519	Finite Nucleus Model ... NOT USED
520	CABS basis ... NOT available
521	Auxiliary Coulomb fitting basis ... AVAILABLE
522	# of basis functions in Aux-J ... 1056
523	# of shells in Aux-J ... 344
524	Maximum angular momentum in Aux-J ... 4
525	Auxiliary J/K fitting basis ... NOT available
526	Auxiliary Correlation fitting basis ... NOT available
527	Auxiliary 'external' fitting basis ... NOT available
528
529	Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 281
530	Check shell pair data ... done ( 0.0 sec)
531	Shell pair information
532	Shell pair cut-off parameter TPreSel ... 1.0e-11
533	Total number of shell pairs ... 39621
534	Shell pairs after pre-screening ... 28352
535	Total number of primitive shell pairs ... 116880
536	Primitive shell pairs kept ... 57002
537	la=0 lb=0: 5795 shell pairs
538	la=1 lb=0: 7915 shell pairs
539	la=1 lb=1: 2740 shell pairs
540	la=2 lb=0: 4415 shell pairs
541	la=2 lb=1: 3068 shell pairs
542	la=2 lb=2: 871 shell pairs
543	la=3 lb=0: 1641 shell pairs
544	la=3 lb=1: 1144 shell pairs
545	la=3 lb=2: 632 shell pairs
546	la=3 lb=3: 131 shell pairs
547
548	Calculating one electron integrals ... done ( 0.2 sec)
549	Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
550	Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1653.251755036627 Eh
551
552	Diagonalization of the overlap matrix:
553	Smallest eigenvalue ... 6.015e-06
554	Time for diagonalization ... 0.095 sec
555	Threshold for overlap eigenvalues ... 1.000e-07
556	Number of eigenvalues below threshold ... 0
557	Time for construction of square roots ... 0.036 sec
558	Total time needed ... 0.134 sec
559
560	-------------------
561	DFT GRID GENERATION
562	-------------------
563
564	General Integration Accuracy IntAcc ... 4.388
565	Radial Grid Type RadialGrid ... OptM3 with GC (2021)
566	Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
567	Angular grid pruning method GridPruning ... 4 (adaptive)
568	Weight generation scheme WeightScheme... mBecke (2022)
569	Basis function cutoff BFCut ... 1.0000e-10
570	Integration weight cutoff WCut ... 1.0000e-14
571	Partially contracted basis set ... off
572	Rotationally invariant grid construction ... off
573	Angular grids for H and He will be reduced by one unit
574
575	Total number of grid points ... 151285
576	Total number of batches ... 2381
577	Average number of points per batch ... 63
578	Average number of grid points per atom ... 5043
579
580	--------------------
581	COSX GRID GENERATION
582	--------------------
583
584	GRIDX 1
585	-------
586	General Integration Accuracy IntAcc ... 3.816
587	Radial Grid Type RadialGrid ... OptM3 with GC (2021)
588	Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
589	Angular grid pruning method GridPruning ... 4 (adaptive)
590	Weight generation scheme WeightScheme... mBecke (2022)
591	Basis function cutoff BFCut ... 1.0000e-10
592	Integration weight cutoff WCut ... 1.0000e-14
593	Partially contracted basis set ... on
594	Rotationally invariant grid construction ... off
595	Angular grids for H and He will be reduced by one unit
596
597	Total number of grid points ... 21205
598	Total number of batches ... 181
599	Average number of points per batch ... 117
600	Average number of grid points per atom ... 707
601	UseSFitting ... on
602
603	GRIDX 2
604	-------
605	General Integration Accuracy IntAcc ... 4.020
606	Radial Grid Type RadialGrid ... OptM3 with GC (2021)
607	Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
608	Angular grid pruning method GridPruning ... 4 (adaptive)
609	Weight generation scheme WeightScheme... mBecke (2022)
610	Basis function cutoff BFCut ... 1.0000e-10
611	Integration weight cutoff WCut ... 1.0000e-14
612	Partially contracted basis set ... on
613	Rotationally invariant grid construction ... off
614	Angular grids for H and He will be reduced by one unit
615
616	Total number of grid points ... 41967
617	Total number of batches ... 345
618	Average number of points per batch ... 121
619	Average number of grid points per atom ... 1399
620	UseSFitting ... on
621
622	GRIDX 3
623	-------
624	General Integration Accuracy IntAcc ... 4.338
625	Radial Grid Type RadialGrid ... OptM3 with GC (2021)
626	Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
627	Angular grid pruning method GridPruning ... 4 (adaptive)
628	Weight generation scheme WeightScheme... mBecke (2022)
629	Basis function cutoff BFCut ... 1.0000e-10
630	Integration weight cutoff WCut ... 1.0000e-14
631	Partially contracted basis set ... on
632	Rotationally invariant grid construction ... off
633	Angular grids for H and He will be reduced by one unit
634
635	Total number of grid points ... 93182
636	Total number of batches ... 743
637	Average number of points per batch ... 125
638	Average number of grid points per atom ... 3106
639	UseSFitting ... on
640	Initializing property integral containers ... done ( 0.0 sec)
641
642	SHARK setup successfully completed in 8.8 seconds
643
644	Maximum memory used throughout the entire STARTUP-calculation: 125.0 MB
645	-------------------------------------------------------------------------------
646	ORCA GUESS
647	Start orbitals & Density for SCF / CASSCF
648	-------------------------------------------------------------------------------
649
650	------------
651	SCF SETTINGS
652	------------
653	Hamiltonian:
654	Density Functional Method .... DFT(GTOs)
655	Exchange Functional Exchange .... B88
656	X-Alpha parameter XAlpha .... 0.666667
657	Becke's b parameter XBeta .... 0.004200
658	Correlation Functional Correlation .... LYP
659	LDA part of GGA corr. LDAOpt .... VWN-5
660	Gradients option PostSCFGGA .... off
661	Hybrid DFT is turned on
662	Fraction HF Exchange ScalHFX .... 0.200000
663	Scaling of DF-GGA-X ScalDFX .... 0.720000
664	Scaling of DF-GGA-C ScalDFC .... 0.810000
665	Scaling of DF-LDA-C ScalLDAC .... 1.000000
666	Perturbative correction .... 0.000000
667	NL short-range parameter .... 4.800000
668	RI-approximation to the Coulomb term is turned on
669	Number of AuxJ basis functions .... 1056
670	RIJ-COSX (HFX calculated with COS-X)).... on
671
672
673	General Settings:
674	Integral files IntName .... diclofenac
675	Hartree-Fock type HFTyp .... RHF
676	Total Charge Charge .... 0
677	Multiplicity Mult .... 1
678	Number of Electrons NEL .... 152
679	Basis Dimension Dim .... 765
680	Nuclear Repulsion ENuc .... 1653.2517550366 Eh
681
682	Convergence Acceleration:
683	AO-DIIS CNVDIIS .... on
684	Start iteration DIISMaxIt .... 12
685	Startup error DIISStart .... 0.200000
686	# of expansion vecs DIISMaxEq .... 5
687	Bias factor DIISBfac .... 1.050
688	Max. coefficient DIISMaxC .... 10.000
689	MO-DIIS CNVKDIIS .... off
690	Trust-Rad. Augm. Hess. CNVTRAH .... auto
691	Auto Start mean grad. ratio tolernc. .... 1.125000
692	Auto Start start iteration .... 50
693	Auto Start num. interpolation iter. .... 10
694	Max. Number of Micro iterations .... 24
695	Max. Number of Macro iterations .... Maxiter - #DIIS iter
696	Number of Davidson start vectors .... 2
697	Converg. threshold (grad. norm) .... 5.000e-05
698	Grad. Scal. Fac. for Micro threshold .... 0.100
699	Minimum threshold for Micro iter. .... 1.000e-02
700	NR start threshold (gradient norm) .... 1.000e-04
701	Initial trust radius .... 0.400
702	Minimum AH scaling param. (alpha) .... 1.000
703	Maximum AH scaling param. (alpha) .... 1000.000
704	Quad. conv. algorithm .... NR
705	White noise on init. David. guess .... on
706	Maximum white noise .... 0.010
707	Pseudo random numbers .... off
708	Inactive MOs .... canonical
709	Orbital update algorithm .... Taylor
710	Preconditioner .... Diag
711	Full preconditioner red. dimension .... 250
712	SOSCF CNVSOSCF .... on
713	Start iteration SOSCFMaxIt .... 150
714	Startup grad/error SOSCFStart .... 0.003300
715	Hessian update SOSCFHessUp .... L-BFGS
716	Level Shifting CNVShift .... on
717	Level shift para. LevelShift .... 0.2500
718	Turn off err/grad. ShiftErr .... 0.0010
719	Zerner damping CNVZerner .... off
720	Static damping CNVDamp .... on
721	Fraction old density DampFac .... 0.7000
722	Max. Damping (<1) DampMax .... 0.9800
723	Min. Damping (>=0) DampMin .... 0.0000
724	Turn off err/grad. DampErr .... 0.1000
725
726	SCF Procedure:
727	Maximum # iterations MaxIter .... 125
728	SCF integral mode SCFMode .... Direct
729	Integral package .... SHARK and LIBINT hybrid scheme
730	Reset frequency DirectResetFreq .... 20
731	Integral Threshold Thresh .... 1.000e-10 Eh
732	Primitive CutOff TCut .... 1.000e-11 Eh
733
734	Convergence Tolerance:
735	Convergence Check Mode ConvCheckMode .... Total+1el-Energy
736	Convergence forced ConvForced .... 0
737	Energy Change TolE .... 1.000e-06 Eh
738	1-El. energy change .... 1.000e-03 Eh
739	Orbital Gradient TolG .... 5.000e-05
740	Orbital Rotation angle TolX .... 5.000e-05
741	DIIS Error TolErr .... 1.000e-06
742
743	------------------------------
744	INITIAL GUESS: MODEL POTENTIAL
745	------------------------------
746	Loading Hartree-Fock densities ... done
747	Calculating cut-offs ... done
748	Initializing the effective Hamiltonian ... done
749	Setting up the integral package (SHARK) ... done
750	Starting the Coulomb interaction ... done ( 2.5 sec)
751	Making the grid ... done ( 0.7 sec)
752	Mapping shells ... done
753	Starting the XC term evaluation ... done ( 3.2 sec)
754	promolecular density results
755	# of electrons = 151.996269687
756	EX = -153.376571452
757	EC = -5.470957875
758	EX+EC = -158.847529327
759	Transforming the Hamiltonian ... done ( 0.0 sec)
760	Diagonalizing the Hamiltonian ... done ( 0.1 sec)
761	Back transforming the eigenvectors ... done ( 0.0 sec)
762	Now organizing SCF variables ... done
763	------------------
764	INITIAL GUESS DONE ( 6.6 sec)
765	------------------
766	** ENERGY FILE WAS UPDATED (diclofenac.en.tmp) **
767	Finished Guess after 6.8 sec
768	Maximum memory used throughout the entire GUESS-calculation: 98.7 MB
769
770	-------------------------------------------------------------------------------------------
771	ORCA LEAN-SCF
772	memory conserving SCF solver
773	-------------------------------------------------------------------------------------------
774
775	--------------------
776	CPCM SOLVATION MODEL
777	--------------------
778	CPCM parameters:
779	Epsilon ... 4.8030
780	Refrac ... 1.4459
781	Rsolv ... 1.3000
782	Surface type ... GAUSSIAN VDW
783	Discretization scheme ... Constant charge density
784	Threshold for H atoms ... 5.0000 (charges/Ang^2)
785	Threshold for non-H atoms ... 5.0000 (charges/Ang^2)
786	Epsilon function type ... CPCM
787	Solvent: ... CHLOROFORM
788	Radii:
789	Scheme ... Element-dependent radii
790	Radius for C used is 3.8550 Bohr (= 2.0400 Ang.)
791	Radius for O used is 3.4469 Bohr (= 1.8240 Ang.)
792	Radius for N used is 3.5149 Bohr (= 1.8600 Ang.)
793	Radius for Cl used is 3.9684 Bohr (= 2.1000 Ang.)
794	Radius for H used is 2.4944 Bohr (= 1.3200 Ang.)
795	Calculating surface ... done! ( 0.0s)
796	Cavity surface points ... 2799
797	Cavity Volume ... 2143.7034
798	Cavity Surface-area ... 1080.8158
799	Calculating surface distance matrix ... done! ( 0.1s)
800	Performing Cholesky decomposition & store ... done! ( 0.4s)
801	Overall time for CPCM initialization ... 0.5s
802
803	----------------------------------------D-I-I-S--------------------------------------------
804	Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
805	-------------------------------------------------------------------------------------------
806	* Starting incremental Fock matrix formation *
807	1 -1665.0219392452265765 0.00e+00 1.25e-03 2.68e-01 3.02e-01 0.700 75.8
808	2 -1665.2482743009852584 -2.26e-01 1.04e-03 2.47e-01 1.11e-01 0.700 39.4
809	*Turning on AO-DIIS*
810	3 -1665.3366206957509803 -8.83e-02 4.04e-04 5.80e-02 3.99e-02 0.700 38.2
811	4 -1665.3898312947105751 -5.32e-02 7.31e-04 5.07e-02 1.94e-02 0.000 36.2
812	5 -1665.5067559257879566 -1.17e-01 2.35e-04 5.27e-02 8.03e-03 0.000 37.9
813	* Initializing SOSCF *
814	---------------------------------------S-O-S-C-F--------------------------------------
815	Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
816	--------------------------------------------------------------------------------------
817	6 -1665.5074469107955792 -6.91e-04 8.17e-05 1.49e-02 1.65e-03 32.9
818	* Restarting incremental Fock matrix formation *
819	7 -1665.5074452164474224 1.69e-06 7.55e-05 1.39e-02 3.07e-04 74.7
820	8 -1665.5074405487523563 4.67e-06 1.58e-05 1.43e-03 4.76e-04 49.5
821	9 -1665.5074530731401410 -1.25e-05 1.47e-05 1.91e-03 5.85e-05 42.5
822	10 -1665.5074529984510718 7.47e-08 4.88e-06 4.27e-04 4.30e-05 39.0
823	** Energy Check signals convergence **
824
825	*****************************************************
826	* SUCCESS *
827	* SCF CONVERGED AFTER 10 CYCLES *
828	*****************************************************
829
830	Recomputing exchange energy using gridx3 ... done ( 120.034 sec)
831	Old exchange energy : -30.957392244 Eh
832	New exchange energy : -30.957397134 Eh
833	Exchange energy change after final integration : -0.000004890 Eh
834	Total energy after final integration : -1665.507457888 Eh
835	** ENERGY FILE WAS UPDATED (diclofenac.en.tmp) **
836
837	----------------
838	TOTAL SCF ENERGY
839	----------------
840
841	Total Energy : -1665.50745788828567 Eh -45320.76199 eV
842
843	Components:
844	Nuclear Repulsion : 1653.25175503662672 Eh 44987.26736 eV
845	Electronic Energy : -3318.74155272561211 Eh -90307.54880 eV
846	One Electron Energy: -5569.44427255988103 Eh -151552.28343 eV
847	Two Electron Energy: 2250.70271983426892 Eh 61244.73463 eV
848	CPCM Dielectric : -0.01765530946557 Eh -0.48043 eV
849
850	Virial components:
851	Potential Energy : -3326.61303660274098 Eh -90521.74276 eV
852	Kinetic Energy : 1661.10557871445531 Eh 45200.98077 eV
853	Virial Ratio : 2.00264996953248
854
855	DFT components:
856	N(Alpha) : 76.000131024829 electrons
857	N(Beta) : 76.000131024829 electrons
858	N(Total) : 152.000262049657 electrons
859	E(X) : -123.003607899292 Eh
860	E(C) : -6.428906804616 Eh
861	E(XC) : -129.432514703907 Eh
862
863	CPCM Solvation Model Properties:
864	Surface-charge : -0.03042961443477
865	Corrected charge : 0.00000000000000
866	Outlying charge corr. : 0.00004162340567 Eh 0.00113 eV
867	Free-energy (cav+disp) : This term is not implemented in the current solvation scheme
868
869	---------------
870	SCF CONVERGENCE
871	---------------
872
873	Last Energy change ... -7.4689e-08 Tolerance : 1.0000e-06
874	Last MAX-Density change ... 4.2723e-04 Tolerance : 1.0000e-05
875	Last RMS-Density change ... 4.8793e-06 Tolerance : 1.0000e-06
876	Last DIIS Error ... 1.6460e-03 Tolerance : 1.0000e-06
877	Last Orbital Gradient ... 4.2996e-05 Tolerance : 5.0000e-05
878	Last Orbital Rotation ... 1.0922e-04 Tolerance : 5.0000e-05
879
880
881	----------------
882	ORBITAL ENERGIES
883	----------------
884
885	NO OCC E(Eh) E(eV)
886	0 2.0000 -101.544214 -2763.1585
887	1 2.0000 -101.537895 -2762.9866
888	2 2.0000 -19.188380 -522.1424
889	3 2.0000 -19.117077 -520.2021
890	4 2.0000 -14.355715 -390.6389
891	5 2.0000 -10.311647 -280.5942
892	6 2.0000 -10.249884 -278.9135
893	7 2.0000 -10.249691 -278.9083
894	8 2.0000 -10.246380 -278.8182
895	9 2.0000 -10.230349 -278.3819
896	10 2.0000 -10.196242 -277.4539
897	11 2.0000 -10.195656 -277.4379
898	12 2.0000 -10.195278 -277.4276
899	13 2.0000 -10.194293 -277.4008
900	14 2.0000 -10.191966 -277.3375
901	15 2.0000 -10.180394 -277.0226
902	16 2.0000 -10.178383 -276.9679
903	17 2.0000 -10.176506 -276.9168
904	18 2.0000 -10.170446 -276.7519
905	19 2.0000 -9.476223 -257.8612
906	20 2.0000 -9.469931 -257.6899
907	21 2.0000 -7.237656 -196.9466
908	22 2.0000 -7.231509 -196.7794
909	23 2.0000 -7.229355 -196.7207
910	24 2.0000 -7.229068 -196.7129
911	25 2.0000 -7.223110 -196.5508
912	26 2.0000 -7.222551 -196.5356
913	27 2.0000 -1.129603 -30.7381
914	28 2.0000 -1.030884 -28.0518
915	29 2.0000 -0.988036 -26.8858
916	30 2.0000 -0.908266 -24.7152
917	31 2.0000 -0.888830 -24.1863
918	32 2.0000 -0.859857 -23.3979
919	33 2.0000 -0.835850 -22.7446
920	34 2.0000 -0.795839 -21.6559
921	35 2.0000 -0.772756 -21.0278
922	36 2.0000 -0.741197 -20.1690
923	37 2.0000 -0.733855 -19.9692
924	38 2.0000 -0.714730 -19.4488
925	39 2.0000 -0.647910 -17.6305
926	40 2.0000 -0.639759 -17.4087
927	41 2.0000 -0.627116 -17.0647
928	42 2.0000 -0.607556 -16.5324
929	43 2.0000 -0.596549 -16.2329
930	44 2.0000 -0.552291 -15.0286
931	45 2.0000 -0.550532 -14.9807
932	46 2.0000 -0.528874 -14.3914
933	47 2.0000 -0.506607 -13.7855
934	48 2.0000 -0.503231 -13.6936
935	49 2.0000 -0.489406 -13.3174
936	50 2.0000 -0.477683 -12.9984
937	51 2.0000 -0.468525 -12.7492
938	52 2.0000 -0.460569 -12.5327
939	53 2.0000 -0.450192 -12.2504
940	54 2.0000 -0.448158 -12.1950
941	55 2.0000 -0.445622 -12.1260
942	56 2.0000 -0.424141 -11.5415
943	57 2.0000 -0.415908 -11.3174
944	58 2.0000 -0.409949 -11.1553
945	59 2.0000 -0.403301 -10.9744
946	60 2.0000 -0.397941 -10.8285
947	61 2.0000 -0.389481 -10.5983
948	62 2.0000 -0.382020 -10.3953
949	63 2.0000 -0.377707 -10.2779
950	64 2.0000 -0.358946 -9.7674
951	65 2.0000 -0.354317 -9.6415
952	66 2.0000 -0.337084 -9.1725
953	67 2.0000 -0.334660 -9.1066
954	68 2.0000 -0.333374 -9.0716
955	69 2.0000 -0.332132 -9.0378
956	70 2.0000 -0.324220 -8.8225
957	71 2.0000 -0.292558 -7.9609
958	72 2.0000 -0.270171 -7.3517
959	73 2.0000 -0.259331 -7.0568
960	74 2.0000 -0.255479 -6.9519
961	75 2.0000 -0.215204 -5.8560
962	76 0.0000 -0.038872 -1.0578
963	77 0.0000 -0.037498 -1.0204
964	78 0.0000 -0.024620 -0.6699
965	79 0.0000 -0.006773 -0.1843
966	80 0.0000 -0.000583 -0.0159
967	81 0.0000 0.008803 0.2396
968	82 0.0000 0.031106 0.8464
969	83 0.0000 0.042986 1.1697
970	84 0.0000 0.058223 1.5843
971	85 0.0000 0.066055 1.7975
972	86 0.0000 0.074120 2.0169
973	*Only the first 10 virtual orbitals were printed.
974
975	********************************
976	* MULLIKEN POPULATION ANALYSIS *
977	********************************
978
979	-----------------------
980	MULLIKEN ATOMIC CHARGES
981	-----------------------
982	0 C : -0.188572
983	1 C : -0.147120
984	2 C : -0.197140
985	3 C : 0.132956
986	4 C : -0.104942
987	5 C : -0.132251
988	6 C : -0.173960
989	7 C : 0.294504
990	8 O : -0.366508
991	9 O : -0.226334
992	10 N : -0.141591
993	11 C : 0.234804
994	12 C : -0.018190
995	13 C : -0.109757
996	14 C : -0.184369
997	15 C : -0.113929
998	16 C : -0.043114
999	17 Cl: -0.094708
1000	18 Cl: -0.093567
1001	19 H : 0.151900
1002	20 H : 0.157567
1003	21 H : 0.157121
1004	22 H : 0.155382
1005	23 H : 0.104908
1006	24 H : 0.124737
1007	25 H : 0.235779
1008	26 H : 0.120627
1009	27 H : 0.151278
1010	28 H : 0.162340
1011	29 H : 0.152148
1012	Sum of atomic charges: -0.0000000
1013
1014	--------------------------------
1015	MULLIKEN REDUCED ORBITAL CHARGES
1016	--------------------------------
1017	0 C s : 3.219940 s : 3.219940
1018	pz : 0.971412 p : 2.861040
1019	px : 0.917958
1020	py : 0.971670
1021	dz2 : 0.013253 d : 0.100219
1022	dxz : 0.012173
1023	dyz : 0.016663
1024	dx2y2 : 0.025179
1025	dxy : 0.032950
1026	f0 : 0.000542 f : 0.007374
1027	f+1 : 0.001461
1028	f-1 : 0.000637
1029	f+2 : 0.000804
1030	f-2 : 0.001116
1031	f+3 : 0.001029
1032	f-3 : 0.001786
1033
1034	1 C s : 3.208230 s : 3.208230
1035	pz : 0.963088 p : 2.829299
1036	px : 0.989602
1037	py : 0.876609
1038	dz2 : 0.006418 d : 0.102121
1039	dxz : 0.013813
1040	dyz : 0.024340
1041	dx2y2 : 0.037216
1042	dxy : 0.020334
1043	f0 : 0.000851 f : 0.007470
1044	f+1 : 0.000565
1045	f-1 : 0.000950
1046	f+2 : 0.001023
1047	f-2 : 0.001015
1048	f+3 : 0.000964
1049	f-3 : 0.002102
1050
1051	2 C s : 3.217418 s : 3.217418
1052	pz : 0.949927 p : 2.879121
1053	px : 0.928120
1054	py : 1.001075
1055	dz2 : 0.013609 d : 0.092959
1056	dxz : 0.011889
1057	dyz : 0.015724
1058	dx2y2 : 0.024849
1059	dxy : 0.026888
1060	f0 : 0.000653 f : 0.007642
1061	f+1 : 0.001514
1062	f-1 : 0.000555
1063	f+2 : 0.000840
1064	f-2 : 0.001220
1065	f+3 : 0.001069
1066	f-3 : 0.001790
1067
1068	3 C s : 3.101524 s : 3.101524
1069	pz : 0.860688 p : 2.591273
1070	px : 0.995334
1071	py : 0.735251
1072	dz2 : 0.020408 d : 0.160809
1073	dxz : 0.023009
1074	dyz : 0.041042
1075	dx2y2 : 0.038397
1076	dxy : 0.037953
1077	f0 : 0.001246 f : 0.013439
1078	f+1 : 0.001748
1079	f-1 : 0.001667
1080	f+2 : 0.001419
1081	f-2 : 0.002158
1082	f+3 : 0.001959
1083	f-3 : 0.003241
1084
1085	4 C s : 3.312435 s : 3.312435
1086	pz : 0.937771 p : 2.658431
1087	px : 0.877604
1088	py : 0.843056
1089	dz2 : 0.013144 d : 0.124570
1090	dxz : 0.017257
1091	dyz : 0.029615
1092	dx2y2 : 0.031864
1093	dxy : 0.032690
1094	f0 : 0.000943 f : 0.009506
1095	f+1 : 0.001121
1096	f-1 : 0.000974
1097	f+2 : 0.001299
1098	f-2 : 0.001296
1099	f+3 : 0.001421
1100	f-3 : 0.002451
1101
1102	5 C s : 3.178440 s : 3.178440
1103	pz : 0.950261 p : 2.845820
1104	px : 0.938728
1105	py : 0.956831
1106	dz2 : 0.014229 d : 0.100363
1107	dxz : 0.011432
1108	dyz : 0.017975
1109	dx2y2 : 0.021692
1110	dxy : 0.035034
1111	f0 : 0.000619 f : 0.007628
1112	f+1 : 0.001470
1113	f-1 : 0.000625
1114	f+2 : 0.000862
1115	f-2 : 0.001147
1116	f+3 : 0.001095
1117	f-3 : 0.001810
1118
1119	6 C s : 3.239016 s : 3.239016
1120	pz : 0.940082 p : 2.849828
1121	px : 0.846538
1122	py : 1.063207
1123	dz2 : 0.011810 d : 0.079732
1124	dxz : 0.018266
1125	dyz : 0.017582
1126	dx2y2 : 0.019148
1127	dxy : 0.012925
1128	f0 : 0.000302 f : 0.005385
1129	f+1 : 0.001273
1130	f-1 : 0.000168
1131	f+2 : 0.001627
1132	f-2 : 0.000756
1133	f+3 : 0.000524
1134	f-3 : 0.000734
1135
1136	7 C s : 3.080287 s : 3.080287
1137	pz : 0.782955 p : 2.354420
1138	px : 0.854376
1139	py : 0.717088
1140	dz2 : 0.044017 d : 0.245271
1141	dxz : 0.052767
1142	dyz : 0.047371
1143	dx2y2 : 0.065508
1144	dxy : 0.035609
1145	f0 : 0.004186 f : 0.025518
1146	f+1 : 0.002452
1147	f-1 : 0.003107
1148	f+2 : 0.002026
1149	f-2 : 0.005996
1150	f+3 : 0.004169
1151	f-3 : 0.003582
1152
1153	8 O s : 3.789018 s : 3.789018
1154	pz : 1.672876 p : 4.546662
1155	px : 1.454104
1156	py : 1.419682
1157	dz2 : 0.002815 d : 0.029019
1158	dxz : 0.004709
1159	dyz : 0.004270
1160	dx2y2 : 0.009640
1161	dxy : 0.007584
1162	f0 : 0.000235 f : 0.001808
1163	f+1 : 0.000155
1164	f-1 : 0.000154
1165	f+2 : 0.000039
1166	f-2 : 0.000345
1167	f+3 : 0.000463
1168	f-3 : 0.000417
1169
1170	9 O s : 3.737451 s : 3.737451
1171	pz : 1.554435 p : 4.459572
1172	px : 1.471095
1173	py : 1.434043
1174	dz2 : 0.007740 d : 0.027981
1175	dxz : 0.004423
1176	dyz : 0.007090
1177	dx2y2 : 0.003759
1178	dxy : 0.004970
1179	f0 : 0.000182 f : 0.001330
1180	f+1 : 0.000050
1181	f-1 : 0.000398
1182	f+2 : 0.000263
1183	f-2 : 0.000251
1184	f+3 : 0.000066
1185	f-3 : 0.000120
1186
1187	10 N s : 3.437330 s : 3.437330
1188	pz : 1.621202 p : 3.639246
1189	px : 1.054132
1190	py : 0.963912
1191	dz2 : 0.005934 d : 0.061148
1192	dxz : 0.003631
1193	dyz : 0.017176
1194	dx2y2 : 0.018433
1195	dxy : 0.015974
1196	f0 : 0.000646 f : 0.003867
1197	f+1 : 0.000346
1198	f-1 : 0.000694
1199	f+2 : 0.000352
1200	f-2 : 0.000342
1201	f+3 : 0.000627
1202	f-3 : 0.000860
1203
1204	11 C s : 3.083617 s : 3.083617
1205	pz : 0.880220 p : 2.494032
1206	px : 0.893967
1207	py : 0.719845
1208	dz2 : 0.021940 d : 0.173595
1209	dxz : 0.025725
1210	dyz : 0.053615
1211	dx2y2 : 0.038131
1212	dxy : 0.034184
1213	f0 : 0.001386 f : 0.013952
1214	f+1 : 0.001992
1215	f-1 : 0.001630
1216	f+2 : 0.002429
1217	f-2 : 0.001706
1218	f+3 : 0.002326
1219	f-3 : 0.002483
1220
1221	12 C s : 3.253344 s : 3.253344
1222	pz : 0.903061 p : 2.600042
1223	px : 0.856954
1224	py : 0.840027
1225	dz2 : 0.026249 d : 0.154275
1226	dxz : 0.020933
1227	dyz : 0.032888
1228	dx2y2 : 0.037126
1229	dxy : 0.037079
1230	f0 : 0.000999 f : 0.010529
1231	f+1 : 0.001750
1232	f-1 : 0.001015
1233	f+2 : 0.001715
1234	f-2 : 0.001666
1235	f+3 : 0.001706
1236	f-3 : 0.001678
1237
1238	13 C s : 3.183359 s : 3.183359
1239	pz : 0.962463 p : 2.821430
1240	px : 0.964201
1241	py : 0.894767
1242	dz2 : 0.011929 d : 0.097230
1243	dxz : 0.013277
1244	dyz : 0.021796
1245	dx2y2 : 0.030828
1246	dxy : 0.019400
1247	f0 : 0.000894 f : 0.007737
1248	f+1 : 0.000732
1249	f-1 : 0.000979
1250	f+2 : 0.001526
1251	f-2 : 0.000864
1252	f+3 : 0.001106
1253	f-3 : 0.001635
1254
1255	14 C s : 3.242262 s : 3.242262
1256	pz : 0.930578 p : 2.833254
1257	px : 0.908131
1258	py : 0.994545
1259	dz2 : 0.020881 d : 0.101512
1260	dxz : 0.015198
1261	dyz : 0.011678
1262	dx2y2 : 0.030005
1263	dxy : 0.023750
1264	f0 : 0.000357 f : 0.007341
1265	f+1 : 0.001540
1266	f-1 : 0.001008
1267	f+2 : 0.001167
1268	f-2 : 0.000951
1269	f+3 : 0.001226
1270	f-3 : 0.001093
1271
1272	15 C s : 3.185699 s : 3.185699
1273	pz : 0.964954 p : 2.823567
1274	px : 0.949617
1275	py : 0.908996
1276	dz2 : 0.010222 d : 0.096943
1277	dxz : 0.013358
1278	dyz : 0.022147
1279	dx2y2 : 0.018604
1280	dxy : 0.032613
1281	f0 : 0.000820 f : 0.007720
1282	f+1 : 0.001260
1283	f-1 : 0.000465
1284	f+2 : 0.001000
1285	f-2 : 0.001236
1286	f+3 : 0.001452
1287	f-3 : 0.001487
1288
1289	16 C s : 3.264004 s : 3.264004
1290	pz : 0.910971 p : 2.614177
1291	px : 0.840746
1292	py : 0.862459
1293	dz2 : 0.023908 d : 0.154260
1294	dxz : 0.022220
1295	dyz : 0.030184
1296	dx2y2 : 0.038121
1297	dxy : 0.039827
1298	f0 : 0.001034 f : 0.010674
1299	f+1 : 0.001577
1300	f-1 : 0.001085
1301	f+2 : 0.001936
1302	f-2 : 0.001354
1303	f+3 : 0.001598
1304	f-3 : 0.002090
1305
1306	17 Cls : 5.889370 s : 5.889370
1307	pz : 3.773642 p : 11.132905
1308	px : 3.452256
1309	py : 3.907007
1310	dz2 : 0.010473 d : 0.066678
1311	dxz : 0.020454
1312	dyz : 0.006040
1313	dx2y2 : 0.018483
1314	dxy : 0.011228
1315	f0 : 0.000612 f : 0.005755
1316	f+1 : 0.001060
1317	f-1 : 0.000119
1318	f+2 : 0.001238
1319	f-2 : 0.000905
1320	f+3 : 0.000928
1321	f-3 : 0.000893
1322
1323	18 Cls : 5.886938 s : 5.886938
1324	pz : 3.664572 p : 11.134969
1325	px : 3.751718
1326	py : 3.718680
1327	dz2 : 0.013701 d : 0.065866
1328	dxz : 0.012424
1329	dyz : 0.016734
1330	dx2y2 : 0.007100
1331	dxy : 0.015908
1332	f0 : 0.000601 f : 0.005794
1333	f+1 : 0.000684
1334	f-1 : 0.000955
1335	f+2 : 0.000675
1336	f-2 : 0.001710
1337	f+3 : 0.000603
1338	f-3 : 0.000567
1339
1340	19 H s : 0.814145 s : 0.814145
1341	pz : 0.011714 p : 0.032336
1342	px : 0.009680
1343	py : 0.010942
1344	dz2 : 0.000119 d : 0.001619
1345	dxz : 0.000172
1346	dyz : 0.000484
1347	dx2y2 : 0.000530
1348	dxy : 0.000314
1349
1350	20 H s : 0.808994 s : 0.808994
1351	pz : 0.011749 p : 0.031852
1352	px : 0.011795
1353	py : 0.008308
1354	dz2 : 0.000359 d : 0.001588
1355	dxz : 0.000197
1356	dyz : 0.000218
1357	dx2y2 : 0.000149
1358	dxy : 0.000664
1359
1360	21 H s : 0.805711 s : 0.805711
1361	pz : 0.011526 p : 0.035493
1362	px : 0.010941
1363	py : 0.013025
1364	dz2 : 0.000166 d : 0.001675
1365	dxz : 0.000197
1366	dyz : 0.000427
1367	dx2y2 : 0.000577
1368	dxy : 0.000309
1369
1370	22 H s : 0.808921 s : 0.808921
1371	pz : 0.010766 p : 0.034047
1372	px : 0.010178
1373	py : 0.013103
1374	dz2 : 0.000137 d : 0.001650
1375	dxz : 0.000183
1376	dyz : 0.000434
1377	dx2y2 : 0.000582
1378	dxy : 0.000313
1379
1380	23 H s : 0.858402 s : 0.858402
1381	pz : 0.013328 p : 0.034709
1382	px : 0.009711
1383	py : 0.011671
1384	dz2 : 0.000583 d : 0.001980
1385	dxz : 0.000440
1386	dyz : 0.000159
1387	dx2y2 : 0.000291
1388	dxy : 0.000507
1389
1390	24 H s : 0.836354 s : 0.836354
1391	pz : 0.012800 p : 0.037148
1392	px : 0.010841
1393	py : 0.013508
1394	dz2 : 0.000432 d : 0.001761
1395	dxz : 0.000350
1396	dyz : 0.000148
1397	dx2y2 : 0.000345
1398	dxy : 0.000485
1399
1400	25 H s : 0.669601 s : 0.669601
1401	pz : 0.022967 p : 0.085852
1402	px : 0.035062
1403	py : 0.027823
1404	dz2 : 0.000908 d : 0.008768
1405	dxz : 0.001779
1406	dyz : 0.000752
1407	dx2y2 : 0.002748
1408	dxy : 0.002581
1409
1410	26 H s : 0.798400 s : 0.798400
1411	pz : 0.030890 p : 0.075519
1412	px : 0.028155
1413	py : 0.016474
1414	dz2 : 0.000489 d : 0.005453
1415	dxz : 0.002142
1416	dyz : 0.000136
1417	dx2y2 : 0.001298
1418	dxy : 0.001389
1419
1420	27 H s : 0.813029 s : 0.813029
1421	pz : 0.011332 p : 0.033987
1422	px : 0.012617
1423	py : 0.010038
1424	dz2 : 0.000388 d : 0.001706
1425	dxz : 0.000248
1426	dyz : 0.000206
1427	dx2y2 : 0.000347
1428	dxy : 0.000518
1429
1430	28 H s : 0.803958 s : 0.803958
1431	pz : 0.010423 p : 0.032107
1432	px : 0.009408
1433	py : 0.012276
1434	dz2 : 0.000035 d : 0.001594
1435	dxz : 0.000087
1436	dyz : 0.000651
1437	dx2y2 : 0.000294
1438	dxy : 0.000528
1439
1440	29 H s : 0.812194 s : 0.812194
1441	pz : 0.011812 p : 0.033962
1442	px : 0.010281
1443	py : 0.011869
1444	dz2 : 0.000441 d : 0.001696
1445	dxz : 0.000233
1446	dyz : 0.000197
1447	dx2y2 : 0.000641
1448	dxy : 0.000185
1449
1450
1451
1452	*******************************
1453	* LOEWDIN POPULATION ANALYSIS *
1454	*******************************
1455
1456	----------------------
1457	LOEWDIN ATOMIC CHARGES
1458	----------------------
1459	0 C : -0.034674
1460	1 C : -0.017451
1461	2 C : -0.020422
1462	3 C : -0.162218
1463	4 C : -0.082869
1464	5 C : 0.000269
1465	6 C : -0.008969
1466	7 C : -0.458110
1467	8 O : 0.063226
1468	9 O : 0.396984
1469	10 N : 0.338154
1470	11 C : -0.201459
1471	12 C : -0.377642
1472	13 C : -0.034198
1473	14 C : -0.011103
1474	15 C : -0.032916
1475	16 C : -0.378563
1476	17 Cl: 0.423420
1477	18 Cl: 0.433828
1478	19 H : 0.021571
1479	20 H : 0.026404
1480	21 H : 0.025216
1481	22 H : 0.032253
1482	23 H : 0.047713
1483	24 H : 0.036974
1484	25 H : -0.090572
1485	26 H : -0.026741
1486	27 H : 0.030045
1487	28 H : 0.031470
1488	29 H : 0.030379
1489
1490	-------------------------------
1491	LOEWDIN REDUCED ORBITAL CHARGES
1492	-------------------------------
1493	0 C s : 2.722211 s : 2.722211
1494	pz : 0.905077 p : 2.880050
1495	px : 0.978882
1496	py : 0.996091
1497	dz2 : 0.047036 d : 0.389503
1498	dxz : 0.055083
1499	dyz : 0.057088
1500	dx2y2 : 0.108251
1501	dxy : 0.122046
1502	f0 : 0.003438 f : 0.042910
1503	f+1 : 0.004247
1504	f-1 : 0.003824
1505	f+2 : 0.005570
1506	f-2 : 0.007018
1507	f+3 : 0.007174
1508	f-3 : 0.011640
1509
1510	1 C s : 2.723829 s : 2.723829
1511	pz : 0.874758 p : 2.852243
1512	px : 0.953699
1513	py : 1.023786
1514	dz2 : 0.027476 d : 0.398142
1515	dxz : 0.042417
1516	dyz : 0.089821
1517	dx2y2 : 0.134597
1518	dxy : 0.103831
1519	f0 : 0.003681 f : 0.043236
1520	f+1 : 0.000915
1521	f-1 : 0.006647
1522	f+2 : 0.004040
1523	f-2 : 0.007315
1524	f+3 : 0.007080
1525	f-3 : 0.013558
1526
1527	2 C s : 2.717261 s : 2.717261
1528	pz : 0.911312 p : 2.881132
1529	px : 0.968059
1530	py : 1.001762
1531	dz2 : 0.046028 d : 0.379368
1532	dxz : 0.056362
1533	dyz : 0.057368
1534	dx2y2 : 0.108103
1535	dxy : 0.111507
1536	f0 : 0.003787 f : 0.042661
1537	f+1 : 0.004554
1538	f-1 : 0.003555
1539	f+2 : 0.005687
1540	f-2 : 0.006882
1541	f+3 : 0.007263
1542	f-3 : 0.010934
1543
1544	3 C s : 2.688732 s : 2.688732
1545	pz : 0.890239 p : 2.778171
1546	px : 0.979556
1547	py : 0.908376
1548	dz2 : 0.074448 d : 0.618171
1549	dxz : 0.079662
1550	dyz : 0.145359
1551	dx2y2 : 0.152499
1552	dxy : 0.166204
1553	f0 : 0.006656 f : 0.077144
1554	f+1 : 0.005052
1555	f-1 : 0.009888
1556	f+2 : 0.008273
1557	f-2 : 0.014376
1558	f+3 : 0.011585
1559	f-3 : 0.021313
1560
1561	4 C s : 2.700843 s : 2.700843
1562	pz : 0.901199 p : 2.845429
1563	px : 0.926124
1564	py : 1.018106
1565	dz2 : 0.050348 d : 0.483040
1566	dxz : 0.062291
1567	dyz : 0.095434
1568	dx2y2 : 0.139907
1569	dxy : 0.135061
1570	f0 : 0.004116 f : 0.053557
1571	f+1 : 0.004277
1572	f-1 : 0.006560
1573	f+2 : 0.005114
1574	f-2 : 0.009293
1575	f+3 : 0.008305
1576	f-3 : 0.015892
1577
1578	5 C s : 2.717584 s : 2.717584
1579	pz : 0.881978 p : 2.841819
1580	px : 0.972714
1581	py : 0.987127
1582	dz2 : 0.048195 d : 0.397083
1583	dxz : 0.056817
1584	dyz : 0.062094
1585	dx2y2 : 0.103824
1586	dxy : 0.126152
1587	f0 : 0.003622 f : 0.043245
1588	f+1 : 0.004316
1589	f-1 : 0.003752
1590	f+2 : 0.005725
1591	f-2 : 0.007087
1592	f+3 : 0.007422
1593	f-3 : 0.011321
1594
1595	6 C s : 2.693076 s : 2.693076
1596	pz : 0.968149 p : 2.909731
1597	px : 0.927475
1598	py : 1.014108
1599	dz2 : 0.040591 d : 0.365819
1600	dxz : 0.101950
1601	dyz : 0.085333
1602	dx2y2 : 0.092412
1603	dxy : 0.045532
1604	f0 : 0.005397 f : 0.040342
1605	f+1 : 0.009008
1606	f-1 : 0.002655
1607	f+2 : 0.007087
1608	f-2 : 0.004464
1609	f+3 : 0.005763
1610	f-3 : 0.005969
1611
1612	7 C s : 2.752427 s : 2.752427
1613	pz : 0.855811 p : 2.614689
1614	px : 0.921608
1615	py : 0.837270
1616	dz2 : 0.168246 d : 0.935376
1617	dxz : 0.179075
1618	dyz : 0.201572
1619	dx2y2 : 0.217560
1620	dxy : 0.168924
1621	f0 : 0.027624 f : 0.155617
1622	f+1 : 0.016209
1623	f-1 : 0.019577
1624	f+2 : 0.012110
1625	f-2 : 0.034006
1626	f+3 : 0.024978
1627	f-3 : 0.021114
1628
1629	8 O s : 3.404489 s : 3.404489
1630	pz : 1.545596 p : 4.462549
1631	px : 1.476434
1632	py : 1.440519
1633	dz2 : 0.008487 d : 0.063728
1634	dxz : 0.008551
1635	dyz : 0.008592
1636	dx2y2 : 0.014251
1637	dxy : 0.023848
1638	f0 : 0.000639 f : 0.006007
1639	f+1 : 0.000637
1640	f-1 : 0.000591
1641	f+2 : 0.000087
1642	f-2 : 0.001097
1643	f+3 : 0.001434
1644	f-3 : 0.001523
1645
1646	9 O s : 3.207321 s : 3.207321
1647	pz : 1.495222 p : 4.310588
1648	px : 1.432264
1649	py : 1.383102
1650	dz2 : 0.019410 d : 0.079000
1651	dxz : 0.008969
1652	dyz : 0.021790
1653	dx2y2 : 0.010465
1654	dxy : 0.018366
1655	f0 : 0.000675 f : 0.006107
1656	f+1 : 0.000661
1657	f-1 : 0.001388
1658	f+2 : 0.001177
1659	f-2 : 0.000964
1660	f+3 : 0.000477
1661	f-3 : 0.000765
1662
1663	10 N s : 2.827955 s : 2.827955
1664	pz : 1.356344 p : 3.574451
1665	px : 1.117187
1666	py : 1.100920
1667	dz2 : 0.016538 d : 0.242662
1668	dxz : 0.011002
1669	dyz : 0.051750
1670	dx2y2 : 0.097300
1671	dxy : 0.066072
1672	f0 : 0.001742 f : 0.016778
1673	f+1 : 0.001339
1674	f-1 : 0.002237
1675	f+2 : 0.001708
1676	f-2 : 0.002028
1677	f+3 : 0.002835
1678	f-3 : 0.004891
1679
1680	11 C s : 2.695886 s : 2.695886
1681	pz : 0.935252 p : 2.812624
1682	px : 0.986248
1683	py : 0.891123
1684	dz2 : 0.083535 d : 0.614132
1685	dxz : 0.081316
1686	dyz : 0.156668
1687	dx2y2 : 0.146877
1688	dxy : 0.145736
1689	f0 : 0.008588 f : 0.078816
1690	f+1 : 0.007793
1691	f-1 : 0.008459
1692	f+2 : 0.013715
1693	f-2 : 0.010317
1694	f+3 : 0.013938
1695	f-3 : 0.016006
1696
1697	12 C s : 2.773820 s : 2.773820
1698	pz : 0.941638 p : 2.949814
1699	px : 0.995341
1700	py : 1.012836
1701	dz2 : 0.090733 d : 0.592550
1702	dxz : 0.092088
1703	dyz : 0.127522
1704	dx2y2 : 0.134695
1705	dxy : 0.147512
1706	f0 : 0.006379 f : 0.061458
1707	f+1 : 0.007395
1708	f-1 : 0.006667
1709	f+2 : 0.010817
1710	f-2 : 0.008110
1711	f+3 : 0.010911
1712	f-3 : 0.011177
1713
1714	13 C s : 2.728187 s : 2.728187
1715	pz : 0.910597 p : 2.868070
1716	px : 0.951373
1717	py : 1.006100
1718	dz2 : 0.044770 d : 0.394354
1719	dxz : 0.049644
1720	dyz : 0.088616
1721	dx2y2 : 0.112076
1722	dxy : 0.099248
1723	f0 : 0.005247 f : 0.043588
1724	f+1 : 0.002600
1725	f-1 : 0.005267
1726	f+2 : 0.007478
1727	f-2 : 0.005361
1728	f+3 : 0.007572
1729	f-3 : 0.010061
1730
1731	14 C s : 2.723629 s : 2.723629
1732	pz : 0.909649 p : 2.855592
1733	px : 0.965839
1734	py : 0.980104
1735	dz2 : 0.068964 d : 0.388923
1736	dxz : 0.069344
1737	dyz : 0.048091
1738	dx2y2 : 0.109040
1739	dxy : 0.093485
1740	f0 : 0.003241 f : 0.042958
1741	f+1 : 0.005191
1742	f-1 : 0.005318
1743	f+2 : 0.007545
1744	f-2 : 0.006309
1745	f+3 : 0.007816
1746	f-3 : 0.007538
1747
1748	15 C s : 2.727606 s : 2.727606
1749	pz : 0.903308 p : 2.867849
1750	px : 0.974664
1751	py : 0.989877
1752	dz2 : 0.037363 d : 0.393798
1753	dxz : 0.056963
1754	dyz : 0.079979
1755	dx2y2 : 0.099036
1756	dxy : 0.120458
1757	f0 : 0.004561 f : 0.043663
1758	f+1 : 0.004759
1759	f-1 : 0.003606
1760	f+2 : 0.006707
1761	f-2 : 0.005268
1762	f+3 : 0.009618
1763	f-3 : 0.009144
1764
1765	16 C s : 2.772199 s : 2.772199
1766	pz : 0.946723 p : 2.949038
1767	px : 0.945684
1768	py : 1.056631
1769	dz2 : 0.083306 d : 0.595405
1770	dxz : 0.099546
1771	dyz : 0.107004
1772	dx2y2 : 0.154426
1773	dxy : 0.151123
1774	f0 : 0.006203 f : 0.061922
1775	f+1 : 0.007091
1776	f-1 : 0.006014
1777	f+2 : 0.010543
1778	f-2 : 0.008115
1779	f+3 : 0.011128
1780	f-3 : 0.012828
1781
1782	17 Cls : 5.541193 s : 5.541193
1783	pz : 3.705037 p : 10.916589
1784	px : 3.418759
1785	py : 3.792793
1786	dz2 : 0.016485 d : 0.106664
1787	dxz : 0.031493
1788	dyz : 0.009805
1789	dx2y2 : 0.028798
1790	dxy : 0.020084
1791	f0 : 0.001066 f : 0.012133
1792	f+1 : 0.002433
1793	f-1 : 0.000299
1794	f+2 : 0.002429
1795	f-2 : 0.001872
1796	f+3 : 0.002114
1797	f-3 : 0.001921
1798
1799	18 Cls : 5.539417 s : 5.539417
1800	pz : 3.606999 p : 10.909112
1801	px : 3.671987
1802	py : 3.630127
1803	dz2 : 0.021681 d : 0.105575
1804	dxz : 0.019310
1805	dyz : 0.026331
1806	dx2y2 : 0.013303
1807	dxy : 0.024951
1808	f0 : 0.001185 f : 0.012068
1809	f+1 : 0.001428
1810	f-1 : 0.002001
1811	f+2 : 0.001701
1812	f-2 : 0.003100
1813	f+3 : 0.001292
1814	f-3 : 0.001359
1815
1816	19 H s : 0.801667 s : 0.801667
1817	pz : 0.042916 p : 0.148325
1818	px : 0.042680
1819	py : 0.062729
1820	dz2 : 0.003162 d : 0.028437
1821	dxz : 0.002059
1822	dyz : 0.006850
1823	dx2y2 : 0.008253
1824	dxy : 0.008113
1825
1826	20 H s : 0.799758 s : 0.799758
1827	pz : 0.047588 p : 0.145596
1828	px : 0.064814
1829	py : 0.033194
1830	dz2 : 0.004495 d : 0.028242
1831	dxz : 0.008129
1832	dyz : 0.002166
1833	dx2y2 : 0.006545
1834	dxy : 0.006906
1835
1836	21 H s : 0.793836 s : 0.793836
1837	pz : 0.044003 p : 0.151840
1838	px : 0.043749
1839	py : 0.064088
1840	dz2 : 0.003407 d : 0.029108
1841	dxz : 0.002463
1842	dyz : 0.007022
1843	dx2y2 : 0.008034
1844	dxy : 0.008182
1845
1846	22 H s : 0.793760 s : 0.793760
1847	pz : 0.040500 p : 0.145420
1848	px : 0.042704
1849	py : 0.062216
1850	dz2 : 0.003232 d : 0.028567
1851	dxz : 0.002203
1852	dyz : 0.006631
1853	dx2y2 : 0.008435
1854	dxy : 0.008065
1855
1856	23 H s : 0.778832 s : 0.778832
1857	pz : 0.050616 p : 0.143258
1858	px : 0.033898
1859	py : 0.058744
1860	dz2 : 0.006994 d : 0.030196
1861	dxz : 0.004030
1862	dyz : 0.008496
1863	dx2y2 : 0.005432
1864	dxy : 0.005245
1865
1866	24 H s : 0.777374 s : 0.777374
1867	pz : 0.051022 p : 0.155297
1868	px : 0.039262
1869	py : 0.065013
1870	dz2 : 0.005962 d : 0.030355
1871	dxz : 0.003460
1872	dyz : 0.008526
1873	dx2y2 : 0.006319
1874	dxy : 0.006088
1875
1876	25 H s : 0.662202 s : 0.662202
1877	pz : 0.080030 p : 0.334464
1878	px : 0.154210
1879	py : 0.100224
1880	dz2 : 0.008421 d : 0.093906
1881	dxz : 0.021106
1882	dyz : 0.009384
1883	dx2y2 : 0.030510
1884	dxy : 0.024485
1885
1886	26 H s : 0.710216 s : 0.710216
1887	pz : 0.095723 p : 0.255966
1888	px : 0.114150
1889	py : 0.046093
1890	dz2 : 0.005470 d : 0.060559
1891	dxz : 0.023222
1892	dyz : 0.000724
1893	dx2y2 : 0.015475
1894	dxy : 0.015668
1895
1896	27 H s : 0.795091 s : 0.795091
1897	pz : 0.046862 p : 0.146113
1898	px : 0.063450
1899	py : 0.035801
1900	dz2 : 0.004714 d : 0.028750
1901	dxz : 0.007560
1902	dyz : 0.002875
1903	dx2y2 : 0.006653
1904	dxy : 0.006949
1905
1906	28 H s : 0.794053 s : 0.794053
1907	pz : 0.037942 p : 0.146092
1908	px : 0.038660
1909	py : 0.069490
1910	dz2 : 0.002865 d : 0.028385
1911	dxz : 0.000909
1912	dyz : 0.007602
1913	dx2y2 : 0.008490
1914	dxy : 0.008519
1915
1916	29 H s : 0.794702 s : 0.794702
1917	pz : 0.050075 p : 0.146204
1918	px : 0.046241
1919	py : 0.049888
1920	dz2 : 0.005287 d : 0.028715
1921	dxz : 0.004909
1922	dyz : 0.006160
1923	dx2y2 : 0.006279
1924	dxy : 0.006080
1925
1926
1927
1928	*****************************
1929	* MAYER POPULATION ANALYSIS *
1930	*****************************
1931
1932	NA - Mulliken gross atomic population
1933	ZA - Total nuclear charge
1934	QA - Mulliken gross atomic charge
1935	VA - Mayer's total valence
1936	BVA - Mayer's bonded valence
1937	FA - Mayer's free valence
1938
1939	ATOM NA ZA QA VA BVA FA
1940	0 C 6.1886 6.0000 -0.1886 3.9474 3.9474 -0.0000
1941	1 C 6.1471 6.0000 -0.1471 3.9361 3.9361 0.0000
1942	2 C 6.1971 6.0000 -0.1971 3.9403 3.9403 -0.0000
1943	3 C 5.8670 6.0000 0.1330 3.7528 3.7528 -0.0000
1944	4 C 6.1049 6.0000 -0.1049 3.7457 3.7457 -0.0000
1945	5 C 6.1323 6.0000 -0.1323 3.9114 3.9114 -0.0000
1946	6 C 6.1740 6.0000 -0.1740 3.7252 3.7252 -0.0000
1947	7 C 5.7055 6.0000 0.2945 4.3348 4.3348 -0.0000
1948	8 O 8.3665 8.0000 -0.3665 2.1279 2.1279 0.0000
1949	9 O 8.2263 8.0000 -0.2263 2.1845 2.1845 -0.0000
1950	10 N 7.1416 7.0000 -0.1416 3.1736 3.1736 -0.0000
1951	11 C 5.7652 6.0000 0.2348 3.5083 3.5083 -0.0000
1952	12 C 6.0182 6.0000 -0.0182 3.8678 3.8678 0.0000
1953	13 C 6.1098 6.0000 -0.1098 3.9539 3.9539 0.0000
1954	14 C 6.1844 6.0000 -0.1844 3.9457 3.9457 0.0000
1955	15 C 6.1139 6.0000 -0.1139 3.9177 3.9177 -0.0000
1956	16 C 6.0431 6.0000 -0.0431 3.9239 3.9239 -0.0000
1957	17 Cl 17.0947 17.0000 -0.0947 1.2634 1.2634 0.0000
1958	18 Cl 17.0936 17.0000 -0.0936 1.2414 1.2414 0.0000
1959	19 H 0.8481 1.0000 0.1519 0.9912 0.9912 0.0000
1960	20 H 0.8424 1.0000 0.1576 0.9890 0.9890 -0.0000
1961	21 H 0.8429 1.0000 0.1571 0.9996 0.9996 -0.0000
1962	22 H 0.8446 1.0000 0.1554 0.9936 0.9936 -0.0000
1963	23 H 0.8951 1.0000 0.1049 1.0186 1.0186 -0.0000
1964	24 H 0.8753 1.0000 0.1247 1.0040 1.0040 -0.0000
1965	25 H 0.7642 1.0000 0.2358 1.0269 1.0269 -0.0000
1966	26 H 0.8794 1.0000 0.1206 1.0588 1.0588 -0.0000
1967	27 H 0.8487 1.0000 0.1513 1.0019 1.0019 0.0000
1968	28 H 0.8377 1.0000 0.1623 0.9872 0.9872 0.0000
1969	29 H 0.8479 1.0000 0.1521 0.9997 0.9997 0.0000
1970
1971	Mayer bond orders larger than 0.100000
1972	B( 0-C , 1-C ) : 1.4137 B( 0-C , 5-C ) : 1.4500 B( 0-C , 19-H ) : 0.9668
1973	B( 1-C , 2-C ) : 1.4505 B( 1-C , 20-H ) : 0.9581 B( 2-C , 3-C ) : 1.3411
1974	B( 2-C , 21-H ) : 0.9473 B( 3-C , 4-C ) : 1.2825 B( 3-C , 10-N ) : 1.0562
1975	B( 4-C , 5-C ) : 1.3967 B( 4-C , 6-C ) : 0.8925 B( 5-C , 22-H ) : 0.9601
1976	B( 6-C , 7-C ) : 0.9698 B( 6-C , 23-H ) : 0.9738 B( 6-C , 24-H ) : 0.9665
1977	B( 7-C , 8-O ) : 2.0795 B( 7-C , 9-O ) : 1.2200 B( 9-O , 25-H ) : 0.9366
1978	B( 10-N , 11-C ) : 1.0044 B( 10-N , 26-H ) : 0.9807 B( 11-C , 12-C ) : 1.2275
1979	B( 11-C , 16-C ) : 1.2507 B( 12-C , 13-C ) : 1.3833 B( 12-C , 18-Cl) : 1.0205
1980	B( 13-C , 14-C ) : 1.4145 B( 13-C , 27-H ) : 0.9613 B( 14-C , 15-C ) : 1.4083
1981	B( 14-C , 28-H ) : 0.9635 B( 15-C , 16-C ) : 1.3695 B( 15-C , 29-H ) : 0.9619
1982	B( 16-C , 17-Cl) : 1.0753
1983
1984	-------
1985	TIMINGS
1986	-------
1987
1988	Total SCF time: 0 days 0 hours 9 min 47 sec
1989
1990	Total time .... 587.440 sec
1991	Sum of individual times .... 587.481 sec (100.0%)
1992
1993	SCF preparation .... 0.902 sec ( 0.2%)
1994	Fock matrix formation .... 584.070 sec ( 99.4%)
1995	Startup .... 0.074 sec ( 0.0% of F)
1996	Split-RI-J .... 42.532 sec ( 7.3% of F)
1997	Chain of spheres X .... 432.856 sec ( 74.1% of F)
1998	XC integration .... 59.350 sec ( 10.2% of F)
1999	Basis function eval. .... 13.452 sec ( 22.7% of XC)
2000	Density eval. .... 13.227 sec ( 22.3% of XC)
2001	XC-Functional eval. .... 0.617 sec ( 1.0% of XC)
2002	XC-Potential eval. .... 31.394 sec ( 52.9% of XC)
2003	CPCM terms .... 49.055 sec ( 8.4% of F)
2004	Diagonalization .... 0.000 sec ( 0.0%)
2005	Density matrix formation .... 0.180 sec ( 0.0%)
2006	Total Energy calculation .... 0.092 sec ( 0.0%)
2007	Population analysis .... 0.108 sec ( 0.0%)
2008	Orbital Transformation .... 0.291 sec ( 0.0%)
2009	Orbital Orthonormalization .... 0.000 sec ( 0.0%)
2010	DIIS solution .... 1.304 sec ( 0.2%)
2011	SOSCF solution .... 0.534 sec ( 0.1%)
2012	Finished LeanSCF after 587.6 sec
2013
2014	Maximum memory used throughout the entire LEANSCF-calculation: 145.0 MB
2015
2016	------------------------------------------------------------------------------
2017	ORCA PROPERTY INTEGRAL CALCULATIONS
2018	------------------------------------------------------------------------------
2019
2020	GBWName ... diclofenac.gbw
2021	Number of atoms ... 30
2022	Number of basis functions ... 765
2023	Max core memory ... 1024 MB
2024
2025	Dipole integrals ... YES
2026	Quadrupole integrals ... NO
2027	Linear momentum integrals ... NO
2028	Angular momentum integrals ... NO
2029	Higher moments length integrals ... NO
2030	Higher moments velocity integrals ... NO
2031	Kinetic energy integrals ... NO
2032	GIAO right hand sides ... YES
2033	GIAO dipole derivative integrals ... NO
2034	SOC integrals ... NO
2035	EPR diamagnetic integrals (GIAO) ... NO
2036	EPR gauge integrals ... NO
2037	Field gradient integrals ... NO ( 0 nuclei)
2038	Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei)
2039	Contact density integrals ... NO ( 0 nuclei)
2040	Nucleus-orbit integrals ... NO ( 0 nuclei)
2041	Geometric perturbations ... YES ( 30 nuclei)
2042
2043	Choice of electric origin ... Specific coordinates
2044	Position of electric origin ... ( 0.0000, 0.0000, 0.0000)
2045	Choice of magnetic origin ... GIAO
2046	Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
2047
2048	Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec)
2049
2050	Calculating integrals ... GIAO Right Hand Sides
2051	-> RIJCOSX used in SCF. Same chosen for GIAO calculation.
2052	One-electron GIAO integrals (SHARK) ... done ( 16.6 sec)
2053	Calculating G(B)[P] ... (RI-J: SHARK-ok) (COSX-ok) (add-J+K:ok) => dG/dB done (130.4 sec)
2054	DFT XC-terms ... done ( 71.6 sec)
2055	Extracting occupied and virtual blocks ...
2056	Operator 0 NO= 76 NV= 689
2057	Transforming and RHS contribution ... done
2058	Adding eps_i * S(B)_ai terms ... done
2059	Projecting overlap derivatives ... done ( 0.1 sec)
2060	Building G[dS/dB_ij] (COSX) ... done ( 23.6 sec)
2061	Transforming to MO basis ... done
2062	Summing G[dS/dB_ij] into RHS contribs. ... done
2063	GIAO Right hand sides done (242.6 sec)
2064
2065	Calculating integrals ... Geometrical perturbation right hand sides
2066
2067	-----------------------
2068	GEOMETRIC PERTURBATIONS (30 nuclei)
2069	-----------------------
2070
2071	MaxCore ... 1024 MB
2072	Number of batches ... 3
2073
2074	BATCH 0: Atoms 0 - 11 ( 36 perturbations)
2075	=> H(core) and overlap derivative integrals ... done ( 1.8 sec)
2076	=> Making and storing internal U-coefficients ... done ( 0.5 sec)
2077	=> RI-J derivative integrals ... done ( 53.2 sec)
2078	=> RI-J response operators ... done ( 12.0 sec)
2079	=> Chain of spheres derivative integrals ... done ( 217.1 sec)
2080	=> Chain of spheres response operator ... done ( 336.5 sec)
2081	=> XC derivative integrals ... done ( 451.9 sec)
2082	=> XC response operators ... done ( 155.0 sec)
2083	=> CPCM derivative integrals ... done ( 184.0 sec)
2084	=> CPCM response operators ... done ( 231.1 sec)
2085	=> Completing and storing right hand sides ... done ( 0.2 sec)
2086	BATCH 1: Atoms 12 - 23 ( 36 perturbations)
2087	=> H(core) and overlap derivative integrals ... done ( 1.6 sec)
2088	=> Making and storing internal U-coefficients ... done ( 0.6 sec)
2089	=> RI-J derivative integrals ... done ( 47.2 sec)
2090	=> RI-J response operators ... done ( 11.5 sec)
2091	=> Chain of spheres derivative integrals ... done ( 160.4 sec)
2092	=> Chain of spheres response operator ... done ( 315.2 sec)
2093	=> XC derivative integrals ... done ( 320.9 sec)
2094	=> XC response operators ... done ( 130.3 sec)
2095	=> CPCM derivative integrals ... done ( 177.3 sec)
2096	=> CPCM response operators ... done ( 224.1 sec)
2097	=> Completing and storing right hand sides ... done ( 0.2 sec)
2098	BATCH 2: Atoms 24 - 29 ( 18 perturbations)
2099	=> H(core) and overlap derivative integrals ... done ( 0.7 sec)
2100	=> Making and storing internal U-coefficients ... done ( 0.2 sec)
2101	=> RI-J derivative integrals ... done ( 24.1 sec)
2102	=> RI-J response operators ... done ( 9.4 sec)
2103	=> Chain of spheres derivative integrals ... done ( 53.7 sec)
2104	=> Chain of spheres response operator ... done ( 159.8 sec)
2105	=> XC derivative integrals ... done ( 144.1 sec)
2106	=> XC response operators ... done ( 59.3 sec)
2107	=> CPCM derivative integrals ... done ( 152.9 sec)
2108	=> CPCM response operators ... done ( 179.9 sec)
2109	=> Completing and storing right hand sides ... done ( 0.1 sec)
2110	=> Total time for right hand sides = 3310.0 sec
2111
2112	geometrical perturbations done (3310.0 sec)
2113
2114	Property integrals calculated in 3552.8 sec
2115
2116	Maximum memory used throughout the entire PROPINT-calculation: 662.7 MB
2117
2118
2119	-------------------------------------------------------------------------------
2120	DFT DISPERSION CORRECTION
2121
2122	DFTD4 V3.4.0
2123	-------------------------------------------------------------------------------
2124	The B3LYP functional is recognized
2125	Active option DFTDOPT ... 5
2126
2127	------------------------- ----------------
2128	Dispersion correction -0.073560190
2129	------------------------- ----------------
2130
2131
2132	------------------------- --------------------
2133	FINAL SINGLE POINT ENERGY -1665.581018078225
2134	------------------------- --------------------
2135
2136	------------------------------------------------------------------------------
2137	ORCA SCF RESPONSE CALCULATION
2138	------------------------------------------------------------------------------
2139
2140	GBWName ... diclofenac.gbw
2141	Number of atoms ... 30
2142	Number of basis functions ... 765
2143	Max core memory ... 1024 MB
2144
2145	Electric field perturbation ... NO
2146	Quadrupolar field perturbation ... NO
2147	Magnetic field perturbation (no GIAO) ... NO
2148	Magnetic field perturbation (with GIAO) ... YES
2149	Linear momentum (velocity) perturbation ... NO
2150	Spin-orbit coupling perturbation ... NO
2151	Choice of electric origin ... Specific coordinates
2152	Position of electric origin ... 0.000000 0.000000 0.000000
2153	Choice of magnetic origin ... GIAO
2154	Position of magnetic origin ... 0.000000 0.000000 0.000000
2155	Nuclear geometric perturbations ... YES ( 90 perturbations)
2156	Nucleus-orbit perturbations ... NO ( 0 perturbations)
2157	Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations)
2158
2159	Total number of real perturbations ... 90
2160	Total number of imaginary perturbations ... 3
2161	Total number of triplet perturbations ... 0
2162	Total number of SOC perturbations ... 0
2163
2164
2165	**********************
2166	* REAL PERTURBATIONS *
2167	**********************
2168
2169
2170
2171	-------------------
2172	SHARK CP-SCF DRIVER
2173	-------------------
2174
2175	Dimension of the orbital basis ... 765
2176	Dimension of the CPSCF-problem ... 52364
2177	Number of operators ... 1
2178	Max. number of iterations ... 128
2179	Convergence Tolerance ... 1.0e-03
2180	Number of perturbations ... 90
2181	Perturbation type ... REAL
2182
2183	----------------------------
2184	POPLE LINEAR EQUATION SOLVER
2185	----------------------------
2186
2187	ITERATION 0: \|\|err\|\|_max = 4.0796e-01 ( 506.4 sec 0/ 90 done)
2188	ITERATION 1: \|\|err\|\|_max = 4.4412e-02 ( 524.5 sec 0/ 90 done)
2189	ITERATION 2: \|\|err\|\|_max = 2.0306e-02 ( 534.9 sec 1/ 90 done)
2190	ITERATION 3: \|\|err\|\|_max = 7.2772e-03 ( 532.7 sec 12/ 90 done)
2191	ITERATION 4: \|\|err\|\|_max = 2.8609e-03 ( 473.6 sec 51/ 90 done)
2192	ITERATION 5: \|\|err\|\|_max = 7.4002e-04 ( 232.2 sec 90/ 90 done)
2193
2194	CP-SCF equations solved in 2804.7 sec
2195	Response densities calculated in 0.0 sec
2196
2197	***************************
2198	* IMAGINARY PERTURBATIONS *
2199	***************************
2200
2201
2202
2203	-------------------
2204	SHARK CP-SCF DRIVER
2205	-------------------
2206
2207	Dimension of the orbital basis ... 765
2208	Dimension of the CPSCF-problem ... 52364
2209	Number of operators ... 1
2210	Max. number of iterations ... 128
2211	Convergence Tolerance ... 1.0e-03
2212	Number of perturbations ... 3
2213	Perturbation type ... IMAGINARY
2214
2215	----------------------------
2216	POPLE LINEAR EQUATION SOLVER
2217	----------------------------
2218
2219	ITERATION 0: \|\|err\|\|_max = 2.6801e+00 ( 23.2 sec 0/ 3 done)
2220	ITERATION 1: \|\|err\|\|_max = 7.4942e-02 ( 21.1 sec 0/ 3 done)
2221	ITERATION 2: \|\|err\|\|_max = 4.0534e-03 ( 21.6 sec 0/ 3 done)
2222	ITERATION 3: \|\|err\|\|_max = 4.2080e-04 ( 22.0 sec 3/ 3 done)
2223
2224	CP-SCF equations solved in 87.9 sec
2225	Response densities calculated in 0.0 sec
2226
2227	Maximum memory used throughout the entire SCFRESP-calculation: 932.1 MB
2228
2229	------------------------------------------------------------------------------
2230	ORCA PROPERTY CALCULATIONS
2231	------------------------------------------------------------------------------
2232
2233	GBWName ... diclofenac.gbw
2234	Number of atoms ... 30
2235	Number of basis functions ... 765
2236	Max core memory ... 1024 MB
2237
2238	Electric properties:
2239	Dipole moment ... YES
2240	Quadrupole moment ... NO
2241	Static polarizability (Dipole/Dipole) ... NO
2242	Static polarizability (Dipole/Quad.) ... NO
2243	Static polarizability (Quad./Quad.) ... NO
2244	Static polarizability (Velocity) ... NO
2245
2246	Atomic electric properties:
2247	Dipole moment ... NO
2248	Quadrupole moment ... NO
2249	Static polarizability ... NO
2250
2251	Choice of electric origin ... Specific coordinates
2252	Position of electric origin ... 0.000000 0.000000 0.000000
2253
2254	General magnetic properties:
2255	Magnetizability ... NO
2256
2257	EPR properties:
2258	g-Tensor (aka g-matrix) ... NO
2259	Zero-Field splitting spin-orbit ... NO
2260	Zero-field splitting spin-spin ... NO
2261	Hyperfine couplings ... NO ( 0 nuclei)
2262	Quadrupole couplings ... NO ( 0 nuclei)
2263	Contact density ... NO ( 0 nuclei)
2264
2265	NMR properties:
2266	Chemical shifts ... NO ( 0 nuclei)
2267	Spin-rotation constants ... NO ( 0 nuclei)
2268	Spin-spin couplings ... NO ( 0 nuclei, 0 pairs)
2269
2270	Choice of magnetic origin ... GIAO
2271	Position of magnetic origin ... 0.000000 0.000000 0.000000
2272
2273	Properties with geometric perturbations:
2274	SCF Hessian ... YES
2275	IR spectrum ... YES
2276	VCD spectrum ... YES
2277	X-ray spectroscopy properties:
2278	SCF XES/XAS/RIXS spectra ... NO
2279
2280
2281	-------------
2282	DIPOLE MOMENT
2283	-------------
2284
2285	Method : SCF
2286	Type of density : Electron Density
2287	Multiplicity : 1
2288	Irrep : 0
2289	Energy : -1665.5074578882856713 Eh
2290	Relativity type :
2291	Basis : AO
2292	X Y Z
2293	Electronic contribution: -219.556449721 -1566.601908771 39.505134577
2294	Nuclear contribution : 217.753369179 1568.694337133 -39.286007927
2295	-----------------------------------------
2296	Total Dipole Moment : -1.803080542 2.092428362 0.219126650
2297	-----------------------------------------
2298	Magnitude (a.u.) : 2.770807171
2299	Magnitude (Debye) : 7.042832125
2300
2301
2302
2303	--------------------
2304	Rotational spectrum
2305	--------------------
2306
2307	Rotational constants in cm-1: 0.014294 0.008306 0.006075
2308	Rotational constants in MHz : 428.519250 249.013914 182.133616
2309
2310	Dipole components along the rotational axes:
2311	x,y,z [a.u.] : -2.626900 -0.861998 -0.183650
2312	x,y,z [Debye]: -6.677050 -2.191024 -0.466802
2313
2314
2315
2316	Dipole moment calculation done in 0.0 sec
2317
2318	-----------
2319	SCF HESSIAN
2320	-----------
2321
2322	Occupied/Occupied contributions to the Hessian:
2323	=> Occupied/Occupied contributions ... done ( 0.1 sec)
2324	Perturbed density contributions to the Hessian:
2325	=> Perturbed density contributions ... done ( 1.2 sec)
2326	Explicit contributions to the Hessian:
2327	=> Nuclear repulsion Hessian ... done ( 0.0 sec)
2328	=> HCore and overlap Hessian ... done (216.5 sec)
2329	=> RI-J Hessian ... done (188.0 sec)
2330	=> COSX Hessian ... done (2904.0 sec)
2331	=> XC-Hessian ... done (266.1 sec)
2332	=> CPCM-Hessian ... done (148.7 sec)
2333	=> Van der Waals-Hessian ... done ( 7.0 sec)
2334	=> Explicit contributions done
2335	Dipole derivatives ... done ( 1.6 sec)
2336	Mass weighting the Hessian ... done
2337	Calculating normal modes ... done
2338	Scaling frequencies ... done
2339
2340	-----------------------
2341	VIBRATIONAL FREQUENCIES
2342	-----------------------
2343
2344	Scaling factor for frequencies = 1.000000000 (already applied!)
2345
2346	0: 0.00 cm**-1
2347	1: 0.00 cm**-1
2348	2: 0.00 cm**-1
2349	3: 0.00 cm**-1
2350	4: 0.00 cm**-1
2351	5: 0.00 cm**-1
2352	6: -114.04 cm-1 imaginary mode**
2353	7: -25.56 cm-1 imaginary mode**
2354	8: 33.21 cm**-1
2355	9: 56.25 cm**-1
2356	10: 69.66 cm**-1
2357	11: 92.89 cm**-1
2358	12: 114.95 cm**-1
2359	13: 163.97 cm**-1
2360	14: 170.99 cm**-1
2361	15: 209.49 cm**-1
2362	16: 237.43 cm**-1
2363	17: 268.26 cm**-1
2364	18: 291.85 cm**-1
2365	19: 302.07 cm**-1
2366	20: 361.66 cm**-1
2367	21: 407.31 cm**-1
2368	22: 420.79 cm**-1
2369	23: 441.70 cm**-1
2370	24: 452.02 cm**-1
2371	25: 485.09 cm**-1
2372	26: 504.15 cm**-1
2373	27: 541.39 cm**-1
2374	28: 542.93 cm**-1
2375	29: 554.66 cm**-1
2376	30: 565.11 cm**-1
2377	31: 603.40 cm**-1
2378	32: 622.39 cm**-1
2379	33: 661.20 cm**-1
2380	34: 670.88 cm**-1
2381	35: 706.89 cm**-1
2382	36: 740.59 cm**-1
2383	37: 758.63 cm**-1
2384	38: 787.12 cm**-1
2385	39: 791.29 cm**-1
2386	40: 819.14 cm**-1
2387	41: 846.73 cm**-1
2388	42: 854.77 cm**-1
2389	43: 895.94 cm**-1
2390	44: 919.01 cm**-1
2391	45: 922.67 cm**-1
2392	46: 956.77 cm**-1
2393	47: 965.50 cm**-1
2394	48: 986.55 cm**-1
2395	49: 1017.04 cm**-1
2396	50: 1019.32 cm**-1
2397	51: 1070.35 cm**-1
2398	52: 1094.27 cm**-1
2399	53: 1110.38 cm**-1
2400	54: 1122.27 cm**-1
2401	55: 1176.48 cm**-1
2402	56: 1180.23 cm**-1
2403	57: 1190.18 cm**-1
2404	58: 1191.58 cm**-1
2405	59: 1229.29 cm**-1
2406	60: 1263.66 cm**-1
2407	61: 1271.81 cm**-1
2408	62: 1280.16 cm**-1
2409	63: 1314.71 cm**-1
2410	64: 1323.06 cm**-1
2411	65: 1342.30 cm**-1
2412	66: 1381.83 cm**-1
2413	67: 1401.40 cm**-1
2414	68: 1463.97 cm**-1
2415	69: 1487.32 cm**-1
2416	70: 1493.26 cm**-1
2417	71: 1503.93 cm**-1
2418	72: 1525.38 cm**-1
2419	73: 1575.43 cm**-1
2420	74: 1598.08 cm**-1
2421	75: 1605.38 cm**-1
2422	76: 1632.53 cm**-1
2423	77: 1662.11 cm**-1
2424	78: 1772.44 cm**-1
2425	79: 3044.67 cm**-1
2426	80: 3081.77 cm**-1
2427	81: 3121.10 cm**-1
2428	82: 3130.16 cm**-1
2429	83: 3130.99 cm**-1
2430	84: 3137.44 cm**-1
2431	85: 3139.93 cm**-1
2432	86: 3147.04 cm**-1
2433	87: 3149.60 cm**-1
2434	88: 3514.01 cm**-1
2435	89: 3642.39 cm**-1
2436
2437
2438	------------
2439	NORMAL MODES
2440	------------
2441
2442	These modes are the Cartesian displacements weighted by the diagonal matrix
2443	M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom
2444	Thus, these vectors are normalized but not orthogonal
2445
2446	0 1 2 3 4 5
2447	0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2448	1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2449	2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2450	3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2451	4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2452	5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2453	6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2454	7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2455	8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2456	9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2457	10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2458	11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2459	12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2460	13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2461	14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2462	15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2463	16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2464	17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2465	18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2466	19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2467	20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2468	21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2469	22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2470	23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2471	24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2472	25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2473	26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2474	27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2475	28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2476	29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2477	30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2478	31 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2479	32 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2480	33 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2481	34 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2482	35 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2483	36 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2484	37 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2485	38 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2486	39 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2487	40 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2488	41 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2489	42 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2490	43 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2491	44 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2492	45 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2493	46 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2494	47 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2495	48 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2496	49 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2497	50 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2498	51 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2499	52 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2500	53 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2501	54 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2502	55 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2503	56 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2504	57 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2505	58 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2506	59 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2507	60 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2508	61 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2509	62 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2510	63 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2511	64 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2512	65 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2513	66 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2514	67 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2515	68 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2516	69 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2517	70 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2518	71 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2519	72 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2520	73 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2521	74 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2522	75 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2523	76 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2524	77 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2525	78 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2526	79 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2527	80 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2528	81 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2529	82 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2530	83 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2531	84 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2532	85 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2533	86 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2534	87 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2535	88 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2536	89 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2537	6 7 8 9 10 11
2538	0 -0.020683 -0.026508 -0.043440 -0.072125 -0.196373 0.039909
2539	1 -0.001974 0.008017 -0.087341 -0.086182 0.064612 0.068784
2540	2 -0.006552 0.026370 0.279479 0.051919 0.052910 0.052100
2541	3 -0.013307 -0.027656 -0.070317 -0.084291 -0.092055 0.175794
2542	4 0.003127 -0.003155 -0.121483 -0.101863 0.100101 0.084608
2543	5 0.004897 -0.013451 0.209206 0.017908 -0.006803 -0.128954
2544	6 -0.003872 -0.011628 -0.061169 -0.082673 0.006412 0.211038
2545	7 -0.000346 0.005232 -0.092039 -0.086307 0.062594 0.064154
2546	8 0.008601 -0.080661 0.074774 -0.042368 -0.054995 -0.124906
2547	9 -0.000933 0.004076 -0.022557 -0.069032 0.001919 0.110609
2548	10 -0.009764 0.026549 -0.024679 -0.059559 -0.008585 0.030881
2549	11 0.001324 -0.109388 0.002769 -0.069329 -0.041313 0.054516
2550	12 0.001342 -0.013226 0.010577 -0.057881 -0.095790 0.004504
2551	13 -0.017085 0.040468 0.009777 -0.043452 -0.045129 0.013622
2552	14 -0.030377 -0.040033 0.059927 -0.028215 0.005303 0.181644
2553	15 -0.009773 -0.022367 -0.002939 -0.059519 -0.194089 -0.035694
2554	16 -0.009825 0.028527 -0.022467 -0.058015 -0.007669 0.032651
2555	17 -0.024212 0.016797 0.202591 0.029970 0.051961 0.191471
2556	18 -0.002648 -0.052539 0.063694 -0.069835 -0.104414 0.019973
2557	19 -0.044532 0.062282 0.070282 0.007415 -0.105842 -0.028612
2558	20 -0.027350 0.036519 -0.034622 -0.003241 0.009902 0.141365
2559	21 0.012463 -0.000043 -0.020093 0.009409 -0.056122 -0.089230
2560	22 0.009959 -0.140230 -0.009175 0.174564 0.080401 -0.011746
2561	23 -0.013219 0.142098 -0.119851 0.061346 0.032403 0.002493
2562	24 -0.118588 -0.128468 -0.104387 0.104004 0.031749 -0.103416
2563	25 -0.150005 -0.258132 -0.112114 0.280072 0.169839 -0.050193
2564	26 -0.161526 0.241483 -0.219976 0.107120 0.016622 -0.155104
2565	27 0.253212 0.231093 0.018475 -0.015893 -0.100610 -0.201054
2566	28 0.294116 -0.169632 0.045379 0.200964 0.159172 0.042615
2567	29 0.231678 0.113647 -0.074104 0.085065 0.101259 0.050002
2568	30 -0.027049 0.038482 0.002683 -0.041653 0.077639 0.092462
2569	31 -0.012068 0.036995 0.003743 -0.057118 -0.037165 0.027611
2570	32 0.051492 -0.230554 -0.175869 -0.159039 -0.081611 0.109907
2571	33 -0.016357 0.006851 0.000161 0.004623 0.070189 0.052625
2572	34 -0.005511 0.033117 0.007048 -0.031092 -0.037245 0.011924
2573	35 0.006184 -0.077734 -0.073242 -0.048875 -0.047045 0.046939
2574	36 -0.008381 0.035921 -0.026773 0.053192 0.054305 0.024718
2575	37 0.012041 -0.028707 -0.022498 -0.006512 -0.095570 -0.023234
2576	38 0.004488 0.018493 -0.096802 0.016961 -0.037601 0.021512
2577	39 -0.002295 0.005183 -0.018241 0.153889 -0.049562 0.015797
2578	40 0.011727 -0.027697 -0.013754 0.040209 -0.135558 -0.024735
2579	41 -0.014942 0.121833 -0.051704 0.148497 -0.087073 0.050657
2580	42 0.000273 -0.052863 0.018825 0.206529 -0.120167 0.016985
2581	43 -0.010052 0.038698 0.031011 0.056820 -0.115089 -0.003206
2582	44 -0.038236 0.144176 0.037203 0.217760 -0.131001 0.074745
2583	45 -0.009967 -0.071414 0.062958 0.155395 -0.075437 -0.000877
2584	46 -0.029044 0.103893 0.068464 0.024696 -0.044243 0.010557
2585	47 -0.044361 0.068117 0.092632 0.144106 -0.095486 0.035263
2586	48 -0.017999 -0.042050 0.055407 0.053816 0.027760 0.009885
2587	49 -0.031320 0.104860 0.063578 -0.020319 -0.006351 0.009399
2588	50 -0.023156 -0.039518 0.043095 0.009778 -0.045808 0.008713
2589	51 -0.029171 -0.076083 0.126940 -0.044544 0.118983 -0.065997
2590	52 -0.056977 0.187962 0.126131 -0.082550 0.099488 0.000190
2591	53 -0.025660 -0.154358 0.132559 -0.130100 0.059749 -0.119543
2592	54 0.002602 0.108908 -0.076031 -0.026883 0.196536 -0.034190
2593	55 0.028472 -0.105997 -0.050949 -0.041879 -0.122265 -0.094218
2594	56 0.026591 0.005348 -0.166108 -0.088010 0.056680 -0.101171
2595	57 -0.030345 -0.033390 -0.048482 -0.072661 -0.271723 0.006720
2596	58 0.001610 0.000270 -0.111415 -0.096968 0.092100 0.082909
2597	59 -0.001803 0.068516 0.380450 0.093843 0.090630 0.061357
2598	60 -0.019678 -0.036244 -0.095993 -0.094253 -0.089315 0.247824
2599	61 0.013456 -0.020643 -0.170901 -0.126356 0.155602 0.110839
2600	62 0.016044 0.002336 0.256444 0.036246 -0.012733 -0.258942
2601	63 -0.008056 -0.004000 -0.077617 -0.087336 0.078833 0.304191
2602	64 0.002816 -0.001990 -0.119941 -0.096765 0.088448 0.077702
2603	65 0.024995 -0.117359 0.016112 -0.068784 -0.092546 -0.235774
2604	66 -0.010409 -0.031859 0.023162 -0.054862 -0.267757 -0.112708
2605	67 -0.012731 0.036546 0.002663 -0.046933 -0.034977 0.019817
2606	68 -0.033681 0.063164 0.244674 0.060715 0.087988 0.286023
2607	69 -0.011578 -0.141844 0.112275 -0.030398 -0.088116 0.053536
2608	70 -0.083202 0.153435 0.118391 -0.035806 -0.194269 -0.057403
2609	71 -0.074241 0.147239 0.021250 -0.056031 -0.096801 0.105413
2610	72 -0.009016 -0.044967 0.108090 -0.168820 -0.151877 0.076750
2611	73 -0.081971 0.137049 0.114298 -0.020496 -0.175688 -0.048408
2612	74 0.032599 -0.079728 -0.113791 0.069461 0.132255 0.154737
2613	75 0.418269 0.292173 0.085207 -0.072261 -0.167861 -0.200456
2614	76 0.533555 -0.069344 0.140170 0.117704 0.056587 0.034474
2615	77 0.357786 0.014249 -0.009087 0.028520 0.078720 0.154805
2616	78 -0.058979 0.049639 -0.005489 -0.058150 0.060392 0.079017
2617	79 -0.007237 0.047328 0.004044 -0.078087 -0.057339 0.050516
2618	80 0.291207 -0.324451 -0.117573 -0.046230 0.040969 0.233935
2619	81 0.004699 0.021531 -0.043781 0.183677 -0.064669 0.004260
2620	82 0.028649 -0.078589 -0.042601 0.058013 -0.176693 -0.043812
2621	83 -0.013925 0.183148 -0.077222 0.188774 -0.086914 0.042752
2622	84 0.008101 -0.081446 0.019612 0.277441 -0.196329 0.013684
2623	85 -0.008709 0.036415 0.034146 0.089035 -0.143844 -0.001671
2624	86 -0.052703 0.219859 0.069395 0.313284 -0.172327 0.100898
2625	87 -0.011575 -0.111166 0.101099 0.184111 -0.113133 -0.026900
2626	88 -0.042461 0.151088 0.101315 0.030928 -0.016339 0.018012
2627	89 -0.061652 0.085691 0.168112 0.179157 -0.098736 0.019155
2628	12 13 14 15 16 17
2629	0 -0.171519 -0.080799 -0.114272 -0.005962 -0.009239 0.050958
2630	1 0.158126 0.071318 -0.069808 0.001163 -0.025735 0.088254
2631	2 0.097181 0.161512 0.123958 0.005896 0.013803 -0.025072
2632	3 -0.109804 0.019033 0.048272 0.007333 -0.002876 -0.003948
2633	4 0.210676 0.049676 -0.061602 0.001160 -0.025251 0.102881
2634	5 0.172633 -0.086436 -0.124266 -0.016595 0.014402 0.111499
2635	6 0.024371 0.069271 0.134653 0.008406 0.007629 0.071994
2636	7 0.148721 0.062112 -0.075331 -0.000024 -0.034519 0.064989
2637	8 0.131365 -0.226860 -0.225612 -0.014678 0.017660 0.034583
2638	9 0.076639 0.012700 0.067868 0.001950 0.005088 0.139130
2639	10 0.040451 0.062607 -0.075503 -0.001516 0.011057 0.018717
2640	11 0.044035 -0.133599 -0.103489 -0.003735 0.032264 -0.088629
2641	12 0.043661 0.005862 0.007880 -0.001605 0.021620 0.089456
2642	13 -0.011154 0.093930 -0.101765 -0.001743 -0.013493 0.017367
2643	14 -0.072229 -0.046716 -0.023799 0.003717 0.010562 -0.009770
2644	15 -0.091061 -0.065635 -0.119963 -0.011379 -0.005569 0.079324
2645	16 0.048227 0.085353 -0.085107 -0.000463 -0.004292 0.042332
2646	17 -0.045816 0.144039 0.136169 0.015892 -0.005125 -0.085105
2647	18 0.054795 0.025598 0.029907 0.003592 0.033809 0.035835
2648	19 -0.134923 0.200104 -0.196479 -0.007875 -0.221090 -0.054944
2649	20 -0.092530 -0.078209 -0.057735 -0.004897 0.012855 0.097178
2650	21 0.129898 0.035122 0.081327 0.005147 0.062422 -0.000853
2651	22 -0.065578 0.072543 -0.086266 -0.003528 -0.131012 -0.039007
2652	23 -0.021058 -0.049349 -0.036066 -0.006519 0.011198 0.067323
2653	24 0.193031 -0.029109 0.165330 0.008924 0.169318 0.022728
2654	25 0.010861 0.020902 0.001035 0.000538 -0.033835 -0.035571
2655	26 0.056069 0.053297 -0.024530 -0.005558 -0.052445 -0.075763
2656	27 0.151001 0.146258 0.049149 0.005898 -0.060335 -0.131515
2657	28 -0.054306 -0.026842 -0.034896 -0.000694 -0.043269 0.036884
2658	29 -0.010283 -0.135979 0.011049 -0.003844 0.092892 0.132866
2659	30 0.091388 -0.029169 -0.006418 0.005232 -0.125157 0.185332
2660	31 0.013533 0.037261 -0.042441 -0.000132 0.086124 0.046220
2661	32 0.117640 -0.017339 -0.028511 -0.010928 0.060181 -0.424282
2662	33 0.050736 -0.047307 -0.039172 0.008467 -0.149884 -0.015019
2663	34 -0.003995 0.015996 -0.029821 -0.002520 0.091526 -0.014437
2664	35 0.074366 0.005721 -0.018252 0.011347 -0.135388 -0.124291
2665	36 -0.005149 -0.034946 -0.011357 -0.087897 -0.106791 -0.001905
2666	37 -0.035474 -0.006734 0.026552 -0.048342 0.138858 -0.093216
2667	38 0.004634 0.025206 0.019339 -0.124832 -0.138137 -0.033957
2668	39 -0.027377 -0.022801 0.023461 -0.190733 -0.063807 0.014231
2669	40 -0.045433 -0.003574 0.043566 -0.096847 0.171681 -0.078181
2670	41 -0.018609 0.024000 0.038577 -0.275444 -0.018713 0.018963
2671	42 -0.020498 -0.013028 -0.003466 -0.011771 0.013920 -0.037499
2672	43 -0.029500 -0.019469 0.037154 -0.010625 0.192774 -0.014396
2673	44 0.007652 0.004284 0.015699 -0.007944 0.061778 0.051148
2674	45 -0.010901 -0.009511 -0.035872 0.177316 -0.019968 -0.036487
2675	46 -0.015278 -0.013776 0.004692 0.080092 0.144104 0.059659
2676	47 0.018009 -0.006216 -0.008168 0.280107 0.019378 -0.009830
2677	48 0.013319 -0.028600 -0.050818 0.095425 -0.123584 -0.054136
2678	49 -0.005541 -0.014669 -0.002982 0.040047 0.086705 0.056861
2679	50 0.036649 0.011025 -0.011698 0.150134 -0.078829 -0.070665
2680	51 -0.040983 -0.035854 -0.004137 -0.046840 -0.108600 -0.043542
2681	52 -0.010951 -0.194519 0.110556 -0.022901 -0.074363 -0.136635
2682	53 -0.060880 0.109897 0.012581 -0.072269 0.120658 0.082949
2683	54 -0.126427 0.035819 -0.096473 0.039432 0.225317 -0.092332
2684	55 -0.065364 -0.065698 0.172077 0.042101 -0.049794 0.059149
2685	56 -0.125498 0.027285 0.096876 0.077941 -0.121452 0.075868
2686	57 -0.272271 -0.145499 -0.202244 -0.010394 -0.006042 0.038016
2687	58 0.197928 0.062502 -0.061774 0.001624 -0.030173 0.101209
2688	59 0.135888 0.316842 0.259307 0.012548 0.025148 -0.048661
2689	60 -0.160742 0.045603 0.089869 0.014742 -0.005098 -0.065371
2690	61 0.296162 0.018891 -0.041197 0.002225 -0.012927 0.126135
2691	62 0.262882 -0.133839 -0.199674 -0.029833 0.018119 0.222691
2692	63 0.072734 0.127749 0.219404 0.014680 -0.000796 0.107490
2693	64 0.189343 0.058890 -0.065351 0.000252 -0.038796 0.086985
2694	65 0.184986 -0.336341 -0.340233 -0.024093 0.017377 0.049309
2695	66 -0.140149 -0.119680 -0.205694 -0.019908 0.001879 0.066808
2696	67 0.003180 0.091036 -0.093873 -0.001309 -0.003029 0.022349
2697	68 -0.117751 0.262886 0.261865 0.028231 -0.013204 -0.134550
2698	69 0.011042 0.051611 0.021389 0.004703 -0.053621 -0.035251
2699	70 -0.191370 0.281067 -0.261022 -0.011787 -0.310579 -0.062085
2700	71 -0.158610 0.017703 -0.135112 -0.009624 -0.091764 0.089683
2701	72 0.068639 0.024705 0.044076 0.008682 0.112807 0.026738
2702	73 -0.191940 0.263222 -0.252874 -0.012081 -0.305506 -0.038981
2703	74 -0.006580 -0.174728 0.028978 0.000358 0.124664 0.076760
2704	75 0.110792 0.230216 0.009517 0.005099 -0.120369 -0.252774
2705	76 -0.111586 0.108903 -0.097038 -0.002024 -0.143693 -0.156023
2706	77 -0.051956 -0.174267 0.022750 -0.005133 0.182015 0.116508
2707	78 0.107230 -0.023713 -0.011445 0.003082 -0.131242 0.188598
2708	79 0.024086 0.046677 -0.008981 -0.006177 0.131987 0.135063
2709	80 0.003504 -0.074779 0.051200 0.000647 0.175326 -0.406930
2710	81 -0.061822 -0.012928 0.051061 -0.325574 -0.030566 0.032449
2711	82 -0.068210 0.018121 0.053251 -0.159072 0.182206 -0.107904
2712	83 -0.063833 0.027685 0.079800 -0.468963 0.033327 0.069803
2713	84 -0.037776 -0.009987 0.011113 -0.020852 0.104088 -0.071469
2714	85 -0.036099 -0.018596 0.043021 -0.014637 0.232125 -0.017912
2715	86 -0.001771 0.001269 0.027740 -0.018527 0.158178 0.133417
2716	87 -0.028935 -0.011779 -0.023297 0.298741 0.051533 -0.050085
2717	88 -0.015888 -0.011703 -0.011942 0.139942 0.148623 0.104037
2718	89 0.000007 -0.006130 -0.015354 0.467649 0.092617 0.029426
2719	18 19 20 21 22 23
2720	0 -0.002950 0.038305 0.048677 -0.041475 -0.056945 0.029550
2721	1 -0.096441 0.015864 0.038166 0.052543 0.058622 0.037122
2722	2 0.057466 -0.153320 0.057564 -0.022278 -0.009064 0.006401
2723	3 -0.022349 0.048186 -0.054677 -0.047779 -0.098410 -0.030499
2724	4 -0.109560 0.015085 -0.049629 0.052476 0.024890 0.007749
2725	5 0.048330 -0.178747 -0.052463 -0.021324 -0.058735 0.014421
2726	6 -0.001109 -0.118007 -0.148318 0.004707 -0.068404 -0.035132
2727	7 -0.066280 0.002796 0.017009 0.008201 0.005130 0.020667
2728	8 -0.090912 0.157772 -0.100543 -0.010976 -0.056973 -0.035652
2729	9 0.014477 -0.117645 -0.141800 -0.003284 -0.076134 -0.029784
2730	10 0.018072 -0.001781 0.127389 -0.065119 -0.051664 0.014859
2731	11 -0.109685 0.174049 -0.062687 0.000296 -0.015438 -0.026536
2732	12 0.010639 -0.109162 0.008676 0.029692 0.024819 0.003374
2733	13 0.002393 0.002939 0.195544 -0.044546 -0.002935 0.050904
2734	14 -0.103119 0.202862 -0.028262 0.026299 0.010370 0.025646
2735	15 0.050576 -0.145770 0.051927 -0.022366 -0.019729 0.034790
2736	16 -0.029234 0.014848 0.181884 -0.017224 0.024841 0.062147
2737	17 -0.058026 0.190579 0.030935 -0.022207 -0.027741 -0.002923
2738	18 -0.044462 0.031861 0.043845 0.065772 0.092229 0.017373
2739	19 -0.060946 -0.045967 -0.046433 0.103051 0.166239 -0.018100
2740	20 -0.020326 -0.023687 0.023240 0.066098 0.090703 0.029027
2741	21 -0.029220 0.051515 0.082751 0.055332 0.100350 0.016221
2742	22 -0.024962 -0.032635 -0.137600 -0.005208 -0.037408 0.013313
2743	23 0.011868 -0.063554 0.033316 0.042335 0.071430 0.007904
2744	24 -0.011230 0.093223 0.192595 0.053765 0.124942 0.011494
2745	25 -0.008245 0.013627 -0.054595 -0.025543 -0.047618 0.004127
2746	26 -0.003069 -0.024421 -0.107126 -0.068374 -0.116378 0.010243
2747	27 -0.058140 0.126711 -0.080914 -0.017698 -0.045951 -0.021193
2748	28 0.007384 -0.008551 -0.022838 0.005302 -0.014029 -0.054824
2749	29 0.040896 -0.043078 0.144724 0.051577 0.098080 -0.042736
2750	30 0.048156 0.026613 -0.177651 -0.024889 -0.065864 -0.018175
2751	31 0.017713 0.008242 0.104497 -0.046798 -0.077077 -0.034417
2752	32 -0.074848 -0.203213 -0.030562 -0.054060 0.037132 -0.063410
2753	33 0.169816 0.049191 -0.071900 -0.067186 0.027582 0.011343
2754	34 0.111125 0.028062 0.115046 -0.064850 -0.065901 -0.024465
2755	35 0.250333 0.030564 0.014118 0.042860 0.004497 -0.007417
2756	36 0.168453 0.058348 -0.091086 -0.029453 0.067264 0.024187
2757	37 0.123972 0.011632 0.041591 0.021871 -0.015539 -0.034486
2758	38 0.213880 0.053329 0.098023 0.037859 -0.009129 -0.008610
2759	39 0.008903 0.015013 -0.046575 0.123413 -0.041611 0.031277
2760	40 0.063383 -0.002217 0.051930 0.085419 -0.071949 -0.040042
2761	41 0.001729 0.012892 0.029228 -0.103512 0.082511 -0.004490
2762	42 -0.137764 -0.054533 0.020291 0.176057 -0.114654 0.025319
2763	43 0.016127 0.000196 -0.041808 0.024661 -0.078314 -0.042527
2764	44 -0.186984 -0.045334 -0.058382 -0.168290 0.067068 -0.002942
2765	45 -0.019544 -0.018816 0.065383 0.155713 -0.093592 0.016537
2766	46 0.064656 0.035463 -0.005306 -0.072631 -0.083787 -0.033667
2767	47 -0.011659 -0.014243 -0.032993 -0.061335 0.092967 -0.002224
2768	48 0.129264 0.031421 0.094506 -0.036176 0.021961 -0.000381
2769	49 0.135704 0.060393 0.011848 -0.081859 -0.055453 -0.028468
2770	50 0.243130 0.047037 -0.010569 0.077882 0.051327 0.008928
2771	51 -0.088096 -0.027361 0.168992 -0.136456 0.016364 -0.042871
2772	52 -0.039646 -0.038084 -0.025939 0.099433 -0.011875 0.025890
2773	53 0.017768 0.014684 -0.106736 0.055724 -0.012293 0.019492
2774	54 0.022341 -0.007655 -0.092602 -0.008294 0.070049 0.007773
2775	55 0.003557 0.001079 -0.144327 -0.086777 0.124822 0.018740
2776	56 -0.071362 -0.014102 0.116409 0.037112 -0.098140 -0.011656
2777	57 -0.019205 0.153432 0.134265 -0.054641 -0.043418 0.063009
2778	58 -0.112363 0.012276 -0.027446 0.061917 0.044462 0.018513
2779	59 0.148827 -0.357688 0.147911 -0.035086 0.016725 0.015905
2780	60 -0.068497 0.179794 -0.048125 -0.044937 -0.091904 -0.049827
2781	61 -0.139543 0.021634 -0.171608 0.069270 -0.000634 -0.033101
2782	62 0.131413 -0.416060 -0.062812 -0.026381 -0.070555 0.049510
2783	63 -0.048826 -0.110045 -0.213634 0.079719 -0.009214 -0.036071
2784	64 -0.097514 0.012689 -0.023124 0.048157 0.036223 0.018380
2785	65 -0.116936 0.176020 -0.124130 -0.008423 -0.059204 -0.041435
2786	66 0.103057 -0.203113 0.104436 -0.076859 -0.065350 0.051398
2787	67 0.002653 0.004864 0.222358 -0.057935 -0.012236 0.064885
2788	68 -0.040351 0.260943 0.077013 -0.066674 -0.075517 -0.024224
2789	69 -0.108658 0.100278 -0.181541 0.093223 0.061933 -0.013316
2790	70 -0.101319 -0.066256 -0.067398 0.264864 0.404690 -0.118591
2791	71 -0.068479 -0.046834 0.003480 0.259812 0.377747 -0.089352
2792	72 -0.050695 0.131025 0.235967 0.010923 0.073190 0.074100
2793	73 -0.098137 -0.070036 -0.098833 0.259238 0.367737 -0.138372
2794	74 0.037725 -0.008773 0.053490 -0.158182 -0.213644 0.198690
2795	75 -0.103269 0.148113 -0.189346 -0.106028 -0.139041 0.243641
2796	76 -0.061188 0.028520 -0.203864 -0.134665 -0.168615 0.335190
2797	77 0.023381 -0.072468 0.228874 0.009943 0.115044 0.235627
2798	78 0.033827 0.014588 -0.190745 0.013227 -0.042929 -0.130318
2799	79 -0.069791 -0.059286 0.036763 0.019009 -0.093155 -0.128593
2800	80 0.003072 -0.149345 0.064795 -0.335352 -0.172790 0.762192
2801	81 -0.077897 -0.002552 -0.036200 0.137438 -0.049248 0.035224
2802	82 0.010028 -0.028669 0.165512 0.216168 -0.174587 -0.039255
2803	83 -0.113891 -0.000176 -0.023089 -0.161181 0.132039 0.000082
2804	84 -0.320963 -0.123687 0.019646 0.206360 -0.130657 0.019727
2805	85 -0.068435 -0.028233 -0.048196 0.026869 -0.088848 -0.044211
2806	86 -0.450177 -0.105442 -0.132856 -0.242075 0.022232 0.001556
2807	87 -0.106194 -0.056010 0.022461 0.281064 -0.137705 0.022901
2808	88 0.008826 0.031649 0.027856 -0.208139 -0.054749 -0.042969
2809	89 -0.161464 -0.054987 -0.036299 -0.098083 0.085756 -0.005591
2810	24 25 26 27 28 29
2811	0 -0.090373 -0.007226 -0.095811 -0.032839 0.071526 0.022842
2812	1 0.006518 -0.020938 -0.088541 -0.012338 -0.010432 0.004737
2813	2 -0.041494 -0.059990 -0.016260 0.038668 -0.194823 -0.048951
2814	3 -0.056062 0.048785 -0.065975 0.030415 -0.144259 -0.032664
2815	4 0.048771 0.006330 -0.076166 0.000759 -0.035611 -0.003373
2816	5 0.040395 -0.061497 -0.021421 -0.030553 0.123319 0.033739
2817	6 0.114055 -0.050006 -0.012139 0.007701 -0.003396 0.001564
2818	7 -0.037671 -0.002802 -0.057215 -0.004745 -0.027350 -0.004050
2819	8 -0.027792 0.159104 -0.056186 0.022014 -0.083662 -0.013618
2820	9 0.045349 0.107826 -0.050949 -0.012263 0.089340 0.021062
2821	10 -0.097616 -0.016593 0.031058 0.004453 0.006976 -0.001373
2822	11 0.069258 -0.139095 0.064880 0.053842 -0.217716 -0.049253
2823	12 0.007092 0.094698 -0.073878 0.007171 -0.044151 -0.006166
2824	13 -0.128896 -0.047369 -0.006625 -0.008206 0.015647 0.004649
2825	14 0.107881 -0.192134 0.031918 -0.028212 0.113245 0.024597
2826	15 -0.027413 -0.092920 -0.043816 0.004991 -0.073755 -0.017892
2827	16 -0.096417 -0.047377 -0.022828 -0.013753 0.033716 0.011916
2828	17 -0.103085 0.116194 -0.080151 -0.032946 0.100521 0.032004
2829	18 0.061844 0.016128 -0.001539 0.001516 -0.009049 -0.001738
2830	19 0.044355 0.068539 0.099738 0.013426 -0.018904 -0.009625
2831	20 0.092659 -0.020347 0.025790 -0.025425 0.133670 0.026137
2832	21 0.035850 0.033363 0.036575 0.000250 0.017803 0.001154
2833	22 0.061503 0.015014 -0.028022 -0.009828 0.051236 0.011046
2834	23 0.028707 0.046794 0.026386 -0.003062 0.039284 0.003605
2835	24 -0.007588 0.009293 0.080461 0.003906 0.006306 -0.005013
2836	25 0.008555 -0.020914 -0.002708 -0.004655 0.022928 0.003747
2837	26 -0.009330 -0.001974 -0.056309 0.011258 -0.079706 -0.011623
2838	27 0.005886 -0.079006 -0.007518 -0.019279 0.074315 0.021093
2839	28 -0.051613 -0.026483 -0.037856 0.003005 -0.040504 -0.002300
2840	29 -0.066703 0.017261 0.026353 0.008563 -0.037179 -0.008915
2841	30 -0.055000 0.012930 0.070116 0.016853 0.028880 -0.061621
2842	31 -0.000456 -0.002863 0.017633 0.011826 0.001199 0.005428
2843	32 -0.087581 0.012174 0.113822 -0.039579 0.064424 0.153834
2844	33 -0.062822 -0.001168 0.172561 0.025209 0.025107 -0.053197
2845	34 0.043114 0.017636 0.071792 0.020328 0.009755 -0.027958
2846	35 -0.025163 -0.003282 0.027160 0.052031 0.074017 -0.239697
2847	36 -0.038600 -0.004004 0.095777 -0.233218 -0.051494 0.037600
2848	37 0.089942 0.015932 -0.092192 -0.100073 0.008768 -0.095758
2849	38 0.056534 0.009794 -0.044721 -0.313124 -0.039068 -0.084385
2850	39 -0.060648 -0.013602 0.061802 0.047745 -0.041535 0.203311
2851	40 0.103593 0.020391 -0.120245 0.032510 0.024962 -0.061024
2852	41 0.046334 -0.001333 -0.125848 0.068782 -0.026753 0.139131
2853	42 -0.077769 -0.007453 0.064866 0.038505 0.033126 -0.121124
2854	43 0.054202 0.020421 0.077215 0.030191 0.039359 -0.076906
2855	44 -0.046980 -0.002626 0.086347 0.053058 0.056676 -0.195339
2856	45 -0.010828 0.000113 -0.010224 -0.101160 -0.044306 0.092439
2857	46 0.057499 0.029516 0.195922 -0.054688 -0.033289 0.153497
2858	47 0.032035 -0.003331 -0.132612 -0.150532 -0.043975 0.068966
2859	48 0.028474 0.001148 -0.018497 0.195347 0.008484 0.085335
2860	49 0.047347 0.019682 0.154262 0.088798 -0.007333 0.119119
2861	50 0.020997 -0.011105 -0.136776 0.303299 0.040563 0.049704
2862	51 0.077773 0.010729 -0.030094 -0.008564 0.011377 -0.035109
2863	52 -0.032566 -0.005524 -0.014468 -0.006102 -0.002730 -0.005424
2864	53 -0.046370 -0.005271 0.033226 -0.020280 -0.005663 0.008207
2865	54 -0.015092 -0.009803 -0.049574 0.014783 0.005123 -0.026728
2866	55 -0.039898 -0.015109 -0.032097 0.003406 -0.000878 -0.004558
2867	56 0.021823 0.009268 0.050480 0.025827 0.003573 0.017148
2868	57 -0.131645 -0.055502 -0.074798 -0.062778 0.184251 0.050449
2869	58 0.039471 -0.002304 -0.102336 -0.005300 -0.038134 -0.001453
2870	59 -0.092781 -0.039896 -0.008318 0.068587 -0.305406 -0.077671
2871	60 -0.076398 0.043849 -0.059828 0.065999 -0.301873 -0.074645
2872	61 0.144599 0.048904 -0.037785 0.019634 -0.039790 -0.003815
2873	62 0.075317 -0.053385 -0.036028 -0.094822 0.406155 0.109434
2874	63 0.262781 -0.209554 -0.016235 0.019990 -0.096830 -0.030932
2875	64 0.016261 0.001678 -0.085816 -0.010999 -0.032307 -0.005293
2876	65 -0.104611 0.440463 -0.145547 -0.014653 0.050774 0.036531
2877	66 -0.046614 -0.257832 0.030220 0.025638 -0.156539 -0.042460
2878	67 -0.156161 -0.054212 -0.013430 -0.012151 0.029530 0.010322
2879	68 -0.274716 0.395836 -0.177145 -0.064465 0.237687 0.070972
2880	69 0.214796 -0.029853 0.011072 -0.002560 0.024087 0.006065
2881	70 0.111865 0.168922 0.273400 0.059621 -0.147635 -0.047645
2882	71 0.172580 0.099423 0.234521 0.029450 -0.018495 -0.019186
2883	72 -0.051857 -0.087466 0.001681 -0.000524 -0.047238 -0.007226
2884	73 0.114380 0.146508 0.222026 0.044302 -0.099111 -0.032875
2885	74 0.018745 -0.109494 -0.162600 -0.071086 0.264369 0.061862
2886	75 0.276217 0.066837 0.098779 0.004225 0.081859 -0.016109
2887	76 0.346153 0.176511 0.112874 0.034723 -0.019656 -0.054238
2888	77 0.181817 0.241765 0.162558 0.057002 -0.152417 -0.065496
2889	78 -0.112932 -0.040085 0.041253 -0.005444 0.075833 -0.024736
2890	79 0.037627 0.015538 -0.096937 -0.006687 0.031726 0.050960
2891	80 0.382021 0.426657 0.266291 0.107269 -0.271362 -0.097653
2892	81 -0.055690 -0.018946 -0.000720 0.225248 -0.050882 0.369573
2893	82 0.127208 0.024325 -0.197821 0.113885 0.026093 -0.021348
2894	83 0.043076 -0.012666 -0.186986 0.325052 -0.042397 0.397958
2895	84 -0.099477 -0.011882 -0.002916 0.086736 0.098305 -0.354908
2896	85 0.039605 0.019580 0.078721 0.050681 0.064816 -0.162437
2897	86 -0.141939 -0.004235 0.325814 0.106815 0.098113 -0.287503
2898	87 -0.021399 -0.002897 -0.058620 -0.319611 -0.087585 0.130184
2899	88 0.079051 0.038368 0.237496 -0.174112 -0.071471 0.223814
2900	89 0.045372 0.003700 -0.134500 -0.502260 -0.130780 0.186225
2901	30 31 32 33 34 35
2902	0 0.068497 -0.016916 -0.190869 -0.013573 0.044351 0.027571
2903	1 -0.033286 -0.067610 -0.166505 -0.043103 0.036532 -0.077853
2904	2 -0.077143 0.039808 -0.104752 -0.001426 -0.018987 -0.071787
2905	3 0.028852 0.103546 -0.104653 0.055462 0.036955 0.017458
2906	4 0.015567 -0.012831 -0.143237 0.011772 0.062868 -0.003750
2907	5 0.138911 0.014898 -0.054220 0.031421 0.056851 0.130054
2908	6 0.063102 0.020011 0.137008 0.007957 0.021033 -0.014379
2909	7 0.044851 0.035140 -0.241553 0.035024 0.053511 0.097743
2910	8 -0.047252 0.034259 0.073746 0.004686 -0.019115 -0.102157
2911	9 0.031970 -0.003361 0.151481 -0.001593 -0.023951 -0.108668
2912	10 0.034361 0.071957 0.129055 0.039335 -0.034230 0.072209
2913	11 -0.034635 0.032154 0.091054 0.007808 -0.014848 0.098289
2914	12 -0.116100 -0.083837 0.044530 -0.041731 0.026244 -0.073871
2915	13 -0.008955 0.019359 0.124493 -0.010163 -0.092915 -0.002464
2916	14 0.065915 -0.057376 0.031043 -0.014276 -0.011882 -0.076207
2917	15 -0.014254 0.001704 -0.169375 -0.013658 0.015671 -0.055084
2918	16 -0.054863 -0.033857 0.209314 -0.054566 -0.133857 -0.093701
2919	17 0.046619 -0.033334 -0.095839 -0.010205 0.047224 0.076061
2920	18 -0.066197 -0.172589 0.095739 -0.043736 0.039370 0.051279
2921	19 0.045120 0.011763 0.016951 0.036467 -0.049252 0.041562
2922	20 -0.145490 0.056376 -0.015881 0.037933 -0.009425 -0.114014
2923	21 -0.089808 -0.033946 0.033378 0.035092 0.032513 0.251544
2924	22 -0.168298 0.007066 0.011515 0.041387 0.031005 0.141920
2925	23 -0.118366 0.095688 -0.029262 0.040730 0.003637 0.076750
2926	24 0.079275 0.068833 -0.025775 -0.000568 -0.020131 0.001578
2927	25 0.028531 0.077589 -0.037530 -0.013514 -0.021253 -0.158504
2928	26 0.052826 -0.148131 0.067261 -0.059238 0.031493 0.048744
2929	27 -0.020693 0.042800 -0.039383 0.066629 -0.030976 -0.122462
2930	28 0.033795 -0.133572 0.045882 -0.003035 0.010832 0.040402
2931	29 0.059038 0.004057 -0.014715 0.006139 -0.023866 -0.036588
2932	30 0.019753 0.047925 0.087437 -0.008032 -0.232205 0.080737
2933	31 0.016227 0.062747 0.188040 0.017054 0.102959 0.021169
2934	32 -0.013937 -0.001620 -0.013064 -0.033719 -0.007584 0.001185
2935	33 -0.024369 -0.034621 -0.064132 -0.005343 -0.064440 0.030681
2936	34 0.003168 0.011538 0.098532 0.031547 0.154489 -0.001651
2937	35 -0.008486 -0.008911 -0.006973 -0.009613 -0.026903 0.045763
2938	36 -0.019018 -0.028980 -0.065197 -0.013809 0.014447 -0.036881
2939	37 0.008981 0.000197 -0.007362 0.006280 -0.030452 -0.005570
2940	38 0.006561 0.007584 0.040517 0.003509 0.127794 -0.049401
2941	39 -0.011573 -0.004502 -0.038469 -0.020134 -0.048950 0.013109
2942	40 0.012082 0.000864 -0.040158 -0.001476 -0.159923 0.030789
2943	41 0.023503 0.033590 0.076881 0.019412 -0.018474 0.026379
2944	42 -0.000527 0.002700 0.049746 0.011257 0.133675 -0.032313
2945	43 -0.029241 -0.060235 -0.213062 -0.045855 -0.227419 0.010053
2946	44 -0.011548 -0.021916 -0.011482 0.000794 0.112519 -0.044951
2947	45 0.012287 0.026858 0.082376 0.018761 0.065956 0.004783
2948	46 -0.031751 -0.048773 -0.108782 -0.009402 0.023296 -0.019958
2949	47 0.020091 0.028411 0.018043 -0.005306 -0.153963 0.046491
2950	48 0.003371 -0.005891 0.024388 0.018134 0.112934 -0.040305
2951	49 -0.025305 -0.034014 -0.053875 -0.001395 0.102632 -0.035589
2952	50 0.008677 0.000012 -0.028800 -0.018830 0.012165 -0.035579
2953	51 -0.001241 -0.005423 -0.027958 -0.008550 -0.029522 0.002084
2954	52 0.004750 0.006746 0.019392 0.003228 0.015973 -0.001127
2955	53 0.000180 0.002065 0.012167 0.003448 0.014781 -0.001166
2956	54 0.004249 0.008261 0.019843 0.001235 0.016591 0.000965
2957	55 0.004366 0.011006 0.033722 0.003117 0.036747 -0.002622
2958	56 -0.005137 -0.012349 -0.027337 -0.001025 -0.027077 0.002420
2959	57 0.077332 -0.078749 -0.022928 -0.070661 -0.050288 0.044477
2960	58 0.002515 -0.037735 -0.273524 -0.006818 0.103221 -0.024165
2961	59 -0.228350 0.043761 -0.019475 -0.031507 -0.095899 -0.313527
2962	60 -0.032606 0.135070 -0.105568 0.053483 0.021866 0.061329
2963	61 0.021795 0.011164 0.152206 0.031312 0.028673 -0.047221
2964	62 0.250384 -0.041700 -0.061669 0.034341 0.086942 0.049859
2965	63 0.046788 -0.033791 0.085207 -0.029436 0.072588 0.033780
2966	64 0.019347 -0.012461 -0.275605 0.010234 0.079831 0.033668
2967	65 -0.097885 -0.025358 0.045128 -0.009899 -0.021417 -0.388983
2968	66 0.049256 0.084339 -0.103628 0.015053 -0.058546 0.043598
2969	67 -0.026646 0.015089 0.247420 -0.038491 -0.170451 -0.056126
2970	68 0.032454 -0.010432 -0.076099 -0.001288 0.058996 0.034699
2971	69 -0.046821 -0.250423 0.109784 -0.055249 0.118273 0.038551
2972	70 0.354098 0.021963 0.016940 0.010540 -0.061384 -0.116129
2973	71 0.221872 0.073233 -0.018111 0.009220 -0.025681 -0.304419
2974	72 0.176325 -0.292011 0.149382 -0.106980 -0.069479 -0.185758
2975	73 0.251865 0.027089 0.020553 0.003273 -0.018105 -0.096345
2976	74 -0.520900 0.064767 -0.031951 0.103165 -0.023691 0.160329
2977	75 0.003681 0.453031 -0.074825 -0.331572 0.073896 -0.059491
2978	76 0.063913 0.461918 -0.014492 -0.551996 0.147506 0.085572
2979	77 0.153101 0.229856 0.070834 -0.457479 0.163523 0.393827
2980	78 -0.027423 0.095546 0.083459 -0.084035 -0.176375 0.104753
2981	79 0.032314 0.147966 0.273348 -0.085734 0.169428 0.026315
2982	80 0.339987 -0.354294 0.083117 0.528598 -0.394900 -0.197833
2983	81 0.002572 0.020647 0.000100 -0.010720 -0.146993 0.079492
2984	82 0.036185 0.038946 0.076299 0.029614 -0.094691 0.053070
2985	83 0.032636 0.052497 0.066409 0.015364 -0.237239 0.128454
2986	84 0.014507 0.021435 0.089691 0.021159 0.030918 0.026539
2987	85 -0.027460 -0.058827 -0.208144 -0.043424 -0.260799 0.031520
2988	86 -0.043373 -0.059375 -0.066490 -0.006715 0.153578 -0.021386
2989	87 0.020199 0.045822 0.061346 0.001738 -0.158700 0.086115
2990	88 -0.028281 -0.037957 -0.045012 0.016802 0.099539 -0.009836
2991	89 0.033122 0.061757 0.079132 0.009964 -0.279208 0.137652
2992	36 37 38 39 40 41
2993	0 -0.043654 -0.078675 -0.061088 0.011590 -0.008707 -0.038873
2994	1 -0.002643 -0.074896 -0.035672 -0.032981 -0.008405 -0.108962
2995	2 0.093364 0.070722 0.065622 -0.060265 0.001204 -0.055709
2996	3 0.027810 0.086768 0.046444 0.069334 0.026935 -0.032789
2997	4 -0.002319 -0.013505 0.001242 0.003492 0.004605 -0.022384
2998	5 -0.110407 -0.034323 0.037252 -0.039549 0.005869 0.047567
2999	6 -0.150013 -0.063625 0.004542 0.026938 0.020941 -0.135774
3000	7 0.087314 0.062700 -0.000869 0.018313 -0.007179 0.141632
3001	8 0.011848 0.049081 0.077563 -0.034111 0.014433 -0.069493
3002	9 0.035092 0.060382 0.071309 -0.024189 0.008679 -0.064029
3003	10 0.024723 0.066163 0.017848 0.023360 -0.001784 0.110530
3004	11 -0.192208 -0.153099 -0.117225 0.040266 -0.015121 0.068363
3005	12 -0.082653 -0.137185 -0.053433 -0.039142 -0.013399 0.088587
3006	13 -0.064063 0.024901 0.031013 0.013881 0.010119 -0.010383
3007	14 0.155323 0.134573 0.050854 0.035435 0.015004 -0.131673
3008	15 0.070743 -0.000268 -0.030287 0.008399 -0.007235 -0.014974
3009	16 -0.128980 -0.022632 0.037098 -0.005031 0.015946 -0.105863
3010	17 -0.068680 -0.068132 -0.005085 -0.057402 -0.009039 0.001452
3011	18 0.086679 0.025326 -0.020199 0.002921 -0.010332 0.203258
3012	19 -0.030969 0.019152 0.016231 0.008638 0.004930 -0.051127
3013	20 0.069064 0.000505 -0.017435 0.010378 -0.006779 0.160039
3014	21 0.004994 0.089770 0.039617 0.027284 0.012458 -0.133540
3015	22 -0.018118 0.026175 0.017380 0.001402 0.003981 -0.058705
3016	23 -0.051991 -0.012442 0.006756 -0.013492 0.000812 -0.041632
3017	24 0.000061 0.017521 0.009561 0.009612 0.003945 -0.040996
3018	25 -0.014744 -0.064262 -0.025695 -0.021362 -0.008107 0.080062
3019	26 0.046457 0.033419 0.000429 0.012955 0.001452 0.012369
3020	27 -0.007472 -0.033744 -0.008589 -0.007943 -0.003948 0.037370
3021	28 0.037630 0.037066 0.007981 0.017308 0.003284 -0.009690
3022	29 -0.028696 -0.030323 -0.004545 -0.014171 -0.002923 0.011015
3023	30 0.069105 0.052707 -0.047743 -0.012999 -0.036711 0.125262
3024	31 0.043387 0.008815 -0.004607 0.008497 -0.002589 0.061167
3025	32 0.014655 0.058361 -0.013035 -0.016955 -0.004918 0.022565
3026	33 0.074121 -0.056870 -0.162967 -0.043587 0.001469 -0.100483
3027	34 0.096696 -0.069797 -0.067853 -0.025683 -0.004113 -0.037272
3028	35 0.153312 -0.261287 0.128942 0.017526 -0.021548 -0.079410
3029	36 -0.122818 0.142122 -0.090999 -0.007317 0.057885 -0.002057
3030	37 -0.015426 0.082714 -0.140208 -0.034921 0.021485 -0.013840
3031	38 -0.071553 0.048334 0.126644 0.027807 0.039831 0.087982
3032	39 -0.028299 -0.047512 0.148015 0.048689 -0.033589 0.007135
3033	40 0.025462 0.031195 -0.105787 -0.027116 -0.021267 -0.021656
3034	41 0.084407 -0.039796 -0.072695 -0.025096 -0.072637 -0.041273
3035	42 -0.020696 0.036511 0.006166 -0.000809 -0.043880 0.007370
3036	43 -0.116413 0.074563 0.064635 0.033578 -0.002022 0.018993
3037	44 -0.071009 0.086254 -0.016066 0.000768 -0.053755 -0.006531
3038	45 0.073421 -0.065204 0.000926 -0.009434 -0.055264 -0.025076
3039	46 0.016047 -0.086076 0.111739 0.014653 -0.037163 -0.011848
3040	47 0.016622 0.010939 -0.040119 0.002308 -0.054303 -0.021694
3041	48 -0.044262 0.125716 -0.203901 -0.050137 0.045903 -0.029467
3042	49 -0.009558 -0.012021 0.027774 -0.000823 0.008394 0.006351
3043	50 -0.119961 0.095235 0.131578 0.039352 0.050544 0.097183
3044	51 -0.006434 -0.021046 0.067118 0.016923 -0.004383 0.014380
3045	52 0.004224 0.001657 -0.015176 -0.003935 -0.000349 -0.004526
3046	53 0.006111 0.009995 -0.039254 -0.009528 -0.001441 -0.010778
3047	54 0.008370 -0.022873 0.038141 0.007539 -0.005521 0.007280
3048	55 0.009641 -0.021136 0.034176 0.006257 -0.004327 0.006128
3049	56 -0.007767 0.020043 -0.039523 -0.008538 0.000716 -0.010601
3050	57 -0.142687 -0.050465 0.196364 -0.350663 -0.016298 -0.117981
3051	58 0.036953 -0.047526 -0.033450 -0.009621 -0.004548 -0.064152
3052	59 0.119113 -0.090801 -0.425961 0.534922 0.002975 -0.099158
3053	60 -0.000882 0.127153 0.252360 -0.219993 0.016003 0.085487
3054	61 -0.121159 -0.002367 0.063796 0.038319 0.038860 -0.117475
3055	62 -0.061323 -0.108983 -0.332291 0.481215 0.026658 -0.175625
3056	63 -0.350588 -0.229040 0.074500 -0.206980 0.004476 -0.095275
3057	64 0.060641 0.003889 -0.021078 0.000801 -0.006566 0.053115
3058	65 0.246812 0.134895 -0.095718 0.298202 0.047820 -0.443719
3059	66 0.098251 0.198296 0.208319 -0.151298 0.013534 -0.123375
3060	67 -0.163451 0.010245 0.062463 0.014675 0.025041 -0.107095
3061	68 -0.229601 -0.309343 -0.353427 0.306635 -0.016164 0.221866
3062	69 0.231425 0.079510 -0.031184 0.018728 -0.014920 0.251309
3063	70 -0.002926 -0.032139 -0.012405 -0.011517 -0.004662 -0.018728
3064	71 0.101182 -0.061805 -0.052848 -0.011722 -0.018193 0.199342
3065	72 0.155497 0.041003 -0.028262 0.024540 -0.013418 0.389875
3066	73 0.005729 -0.037248 -0.018285 -0.008907 -0.004903 0.005927
3067	74 -0.003497 0.083641 0.038941 0.031033 0.009484 0.023225
3068	75 0.028561 -0.029868 -0.057730 -0.013301 -0.004991 0.073437
3069	76 0.083391 0.021959 -0.067525 0.003399 -0.001652 0.065642
3070	77 0.082493 0.161187 -0.002305 0.044482 0.019366 -0.133677
3071	78 0.080849 0.072678 -0.054480 -0.012130 -0.033177 0.117319
3072	79 0.031837 0.087600 0.082620 0.023560 -0.000979 0.081138
3073	80 -0.076952 -0.047205 0.080526 -0.023811 -0.030531 0.102261
3074	81 0.135568 -0.247116 0.137152 0.024425 0.257560 0.063310
3075	82 0.179300 -0.124269 -0.075206 -0.047916 0.084531 0.026775
3076	83 0.271064 -0.285421 -0.113707 -0.054924 0.362814 0.025658
3077	84 0.109241 -0.052888 -0.202930 -0.071940 0.394119 0.068738
3078	85 -0.060602 0.015268 0.009373 0.009813 0.201647 0.051803
3079	86 0.077787 -0.236172 0.118269 -0.004583 0.585859 0.129006
3080	87 0.168350 -0.236671 0.096255 0.007652 0.233424 0.067980
3081	88 0.143786 -0.195593 -0.010397 -0.037913 0.098839 -0.039654
3082	89 0.259459 -0.281538 -0.093247 -0.042977 0.384038 0.037289
3083	42 43 44 45 46 47
3084	0 0.104742 0.022060 -0.051201 -0.047838 -0.000868 -0.020820
3085	1 0.134810 -0.006518 -0.098432 -0.044941 -0.000895 0.005403
3086	2 0.033341 -0.040285 -0.050573 0.035492 -0.000278 0.004649
3087	3 -0.184079 -0.008259 0.135409 0.087151 0.000846 -0.062241
3088	4 -0.033089 0.002004 0.017198 0.005939 0.000513 0.028358
3089	5 -0.125036 0.047228 0.064090 0.039188 -0.000099 -0.032277
3090	6 -0.071389 -0.040530 0.011489 0.053531 0.000905 0.030100
3091	7 -0.046266 -0.003084 0.043628 0.024739 -0.000284 -0.041785
3092	8 -0.040527 0.103114 0.034226 -0.076344 0.000165 0.004800
3093	9 0.023502 0.016994 -0.039343 -0.062946 -0.000567 0.014855
3094	10 -0.043416 -0.016686 -0.065174 -0.042727 -0.001851 -0.010300
3095	11 0.072315 -0.050736 -0.052747 0.048342 -0.000322 0.013302
3096	12 -0.026489 -0.021463 -0.037680 0.040575 -0.000006 0.005036
3097	13 -0.049069 0.009684 0.062512 0.030989 0.001032 0.028530
3098	14 0.037239 0.020612 0.036628 -0.107161 -0.000455 -0.009142
3099	15 0.082331 0.036002 -0.050925 -0.060737 -0.000202 0.038848
3100	16 -0.032977 0.018263 0.089145 0.075677 -0.000443 -0.126922
3101	17 0.036238 -0.079320 -0.040263 0.023126 -0.000129 0.017355
3102	18 -0.118310 -0.059026 0.150213 -0.084952 0.000064 -0.008787
3103	19 0.026237 0.016086 0.085084 0.014352 0.004194 0.215175
3104	20 -0.106864 0.058689 -0.126563 0.230902 0.000568 0.013771
3105	21 0.059345 0.029521 -0.060493 0.018289 -0.000938 -0.050176
3106	22 0.035005 -0.028530 0.025669 -0.102124 -0.001739 -0.087314
3107	23 0.033599 -0.046490 0.059153 -0.124403 -0.001372 -0.076204
3108	24 0.016648 0.032963 -0.044100 0.070354 0.000795 0.040591
3109	25 -0.031919 -0.037015 0.063716 -0.064658 0.000011 0.001189
3110	26 -0.017451 0.022892 -0.035888 0.061292 0.000397 0.009083
3111	27 -0.011130 -0.005086 -0.007258 -0.001317 -0.000066 -0.000387
3112	28 -0.008863 0.049273 -0.097254 0.129158 0.000108 -0.001555
3113	29 0.006034 -0.046706 0.117395 -0.124127 0.000756 0.033643
3114	30 0.270243 -0.007009 0.006507 0.024578 0.000077 0.000478
3115	31 -0.035871 -0.026824 -0.190606 -0.119436 -0.001704 0.034294
3116	32 0.057797 0.009229 0.009368 -0.004367 0.000278 0.000258
3117	33 -0.143857 0.009617 0.022796 0.007897 0.001774 -0.005034
3118	34 -0.071874 -0.005383 -0.092315 -0.067809 -0.001163 0.019633
3119	35 -0.107952 0.005244 0.001670 -0.006222 -0.000438 0.001146
3120	36 -0.090342 -0.006303 -0.049543 -0.032733 0.016706 0.002998
3121	37 0.015338 0.004468 0.027564 0.018172 0.011089 -0.002589
3122	38 0.159880 -0.002327 0.017480 0.016511 0.028546 -0.001751
3123	39 -0.130291 -0.016042 -0.132641 -0.090234 -0.067759 0.022213
3124	40 0.022533 0.007580 0.056890 0.038109 -0.031780 -0.007990
3125	41 0.029725 0.011102 0.076410 0.050620 -0.090809 -0.008608
3126	42 0.055930 0.002719 0.028279 0.020380 0.000615 -0.002692
3127	43 -0.102827 -0.009832 -0.079681 -0.054414 -0.000657 0.006346
3128	44 0.003165 0.000946 0.006723 0.005199 -0.002486 -0.000728
3129	45 0.059575 0.009571 0.077907 0.052263 0.064943 -0.012749
3130	46 0.103472 0.014337 0.123160 0.082083 0.034123 -0.019844
3131	47 -0.128593 -0.009464 -0.096885 -0.066784 0.093505 0.012010
3132	48 -0.017706 0.005314 0.008547 0.002383 -0.018348 0.000155
3133	49 0.080803 0.004739 0.045637 0.032128 -0.009398 -0.002700
3134	50 0.105653 -0.008279 -0.009506 0.000504 -0.027832 0.000050
3135	51 0.011999 -0.001848 -0.004544 -0.002179 0.001328 0.000490
3136	52 -0.004599 0.000591 0.001924 0.000880 0.000741 -0.000416
3137	53 -0.011183 0.001191 0.002102 0.000603 0.002418 -0.000077
3138	54 0.018932 0.000069 0.005143 0.004178 -0.001481 -0.000402
3139	55 0.019216 -0.000077 0.005370 0.004045 -0.000580 -0.000241
3140	56 -0.024197 0.000652 -0.005286 -0.004421 -0.002432 0.000457
3141	57 0.137137 -0.153644 -0.186919 0.158336 -0.001041 -0.052406
3142	58 0.053131 -0.006077 -0.064893 -0.039061 -0.000189 0.047009
3143	59 0.281361 0.292133 0.083085 -0.369142 -0.002827 -0.113737
3144	60 -0.264957 0.173359 0.114375 0.035031 0.000078 -0.054214
3145	61 -0.246708 0.014576 0.153533 0.064704 0.002935 0.093229
3146	62 0.016445 -0.278958 0.105434 0.136895 0.001309 -0.051317
3147	63 -0.013995 0.367262 0.074711 -0.261197 0.002331 0.056424
3148	64 0.007217 0.000534 0.024601 0.008830 0.001017 0.003785
3149	65 0.011655 -0.554150 -0.109225 0.405205 0.002430 0.103917
3150	66 -0.006742 -0.229269 0.029806 0.112590 0.000517 -0.007460
3151	67 -0.083560 0.034275 0.151077 0.112155 -0.000147 -0.157849
3152	68 0.009586 0.459484 0.028403 -0.170378 -0.000210 0.017642
3153	69 -0.121006 -0.096446 0.140087 -0.274528 -0.004986 -0.229389
3154	70 0.048539 0.001164 -0.130125 0.012153 -0.004777 -0.250081
3155	71 -0.080288 0.045534 -0.389906 0.238523 -0.010067 -0.537651
3156	72 -0.265692 -0.060960 0.390832 -0.087692 0.005028 0.205306
3157	73 0.019511 0.006309 -0.135254 0.031119 -0.003976 -0.201093
3158	74 -0.061704 0.072587 0.138901 0.201824 0.011269 0.573338
3159	75 -0.055091 -0.023330 0.062729 -0.010648 0.000229 -0.014040
3160	76 -0.070501 0.013006 0.007372 0.099739 0.000218 -0.031031
3161	77 0.010236 0.052852 -0.005998 0.063717 0.002094 0.092382
3162	78 0.252100 -0.003525 0.024674 0.034841 0.000761 0.010290
3163	79 0.072220 -0.025938 -0.268355 -0.160712 -0.003185 0.043913
3164	80 0.237230 -0.016938 -0.181663 -0.122168 -0.003907 -0.047975
3165	81 -0.045961 -0.017713 -0.130041 -0.086213 0.378751 0.009471
3166	82 0.258448 0.018752 0.177723 0.123557 0.167869 -0.025702
3167	83 0.034102 0.002246 0.014340 0.010331 0.555419 -0.021346
3168	84 0.109394 0.001599 0.014567 0.011161 0.007688 0.000928
3169	85 -0.068998 -0.010221 -0.080811 -0.055177 0.002994 0.006890
3170	86 0.162738 -0.003194 0.012252 0.009994 0.010119 0.000732
3171	87 0.075062 -0.003592 0.016158 0.016223 -0.362824 0.002683
3172	88 0.181446 0.028814 0.219214 0.144199 -0.179275 -0.024376
3173	89 -0.024918 -0.006245 -0.052385 -0.034349 -0.570168 0.023275
3174	48 49 50 51 52 53
3175	0 0.029923 -0.000866 -0.044538 -0.046678 0.000523 0.012702
3176	1 -0.008622 0.000916 -0.005641 -0.196497 0.020211 -0.064275
3177	2 -0.062544 0.001176 0.077584 -0.021988 0.000300 0.006422
3178	3 0.026014 0.002009 0.048547 -0.145107 -0.007455 0.034592
3179	4 -0.000889 0.000163 -0.003287 0.057880 0.001936 -0.038160
3180	5 -0.056162 -0.001516 -0.098791 -0.073948 -0.004296 0.021777
3181	6 -0.036503 0.000499 -0.027964 0.026506 0.009955 -0.058227
3182	7 0.005295 -0.001637 0.007897 0.136032 -0.027023 0.139102
3183	8 0.068925 0.002141 0.050239 0.003539 0.005746 -0.040145
3184	9 0.007930 -0.000735 -0.002366 0.025576 0.002276 0.036175
3185	10 -0.000648 -0.000147 -0.000294 -0.018877 0.033161 -0.096435
3186	11 -0.018682 -0.001466 0.003251 0.009957 -0.001084 0.026666
3187	12 0.017421 0.000117 0.002332 0.031765 -0.013123 0.091488
3188	13 0.002906 -0.000112 -0.000084 0.027083 0.010516 -0.083264
3189	14 -0.032261 0.000081 -0.002624 0.025536 -0.007876 0.053986
3190	15 -0.054947 0.000231 0.022541 0.109713 0.010674 -0.078943
3191	16 -0.003253 -0.000329 0.000600 -0.016262 -0.026029 0.114815
3192	17 0.108265 -0.000335 -0.036032 0.058153 0.006024 -0.043313
3193	18 -0.003442 0.000115 0.000890 -0.033000 0.004356 -0.028617
3194	19 0.005937 0.000296 -0.002303 -0.033190 -0.008684 0.069715
3195	20 0.031643 -0.000008 -0.002693 -0.019371 0.004282 -0.024046
3196	21 -0.007117 -0.000052 0.000831 0.012471 0.001447 -0.019881
3197	22 -0.016701 -0.000140 0.001800 0.012603 0.003198 -0.031452
3198	23 -0.013183 -0.000133 0.001414 0.015070 0.005521 -0.053115
3199	24 0.007185 0.000101 -0.001148 -0.002508 -0.001946 0.012373
3200	25 -0.003287 -0.000022 0.000459 -0.003789 0.000326 0.004355
3201	26 0.005796 0.000061 -0.000508 -0.002485 -0.000144 0.001921
3202	27 0.001377 -0.000118 -0.000155 -0.001794 0.000526 0.003544
3203	28 0.013514 0.000012 -0.001002 0.003773 0.001604 -0.015875
3204	29 -0.012234 0.000120 0.000682 -0.008940 -0.004135 0.029518
3205	30 -0.002899 -0.002478 -0.000163 -0.029659 -0.012963 0.019887
3206	31 0.001597 0.001076 0.000704 -0.017198 0.018633 -0.017418
3207	32 0.003299 -0.001545 0.001838 -0.010504 -0.002074 0.003846
3208	33 0.001500 0.006312 0.000578 0.003374 -0.000616 -0.022244
3209	34 0.003384 0.004156 0.001833 -0.009206 -0.000711 0.068208
3210	35 0.001260 0.009291 -0.000319 0.009321 -0.000008 -0.007261
3211	36 -0.000609 0.003186 -0.001169 0.003665 -0.037689 -0.139446
3212	37 -0.000890 0.002820 -0.000588 0.001091 -0.128070 -0.110291
3213	38 -0.000058 0.006606 0.000283 -0.006778 0.070282 0.135236
3214	39 0.002494 -0.044101 0.001865 -0.006828 -0.130871 0.070133
3215	40 -0.000736 -0.023155 -0.000161 -0.000556 -0.058962 -0.005180
3216	41 -0.000596 -0.064871 0.001020 0.004492 0.110414 -0.047762
3217	42 -0.000754 0.066566 -0.001295 -0.004146 -0.071106 -0.025567
3218	43 0.001841 0.032693 0.000645 0.003930 0.207950 0.080822
3219	44 -0.000715 0.095526 -0.002085 0.002013 -0.023223 -0.007229
3220	45 -0.001519 -0.043480 -0.000193 0.009096 0.148651 -0.057019
3221	46 -0.002384 -0.020100 -0.000717 0.007705 0.008036 -0.037305
3222	47 0.002254 -0.062810 0.002103 -0.009060 -0.102346 0.050994
3223	48 0.001166 0.004828 0.001423 0.007637 0.111782 0.188025
3224	49 -0.001081 -0.000241 -0.000652 -0.004248 -0.084849 -0.027878
3225	50 -0.001601 0.005432 -0.001355 -0.005368 -0.048254 -0.115887
3226	51 -0.000220 -0.000731 -0.000248 -0.001150 -0.016148 -0.019553
3227	52 0.000059 -0.000191 0.000062 0.000760 0.009654 0.004815
3228	53 0.000162 -0.000825 0.000157 0.000561 0.007651 0.011646
3229	54 -0.000109 -0.000658 0.000011 -0.000272 0.007298 0.012798
3230	55 -0.000104 -0.000341 -0.000023 -0.000423 0.015640 0.012870
3231	56 0.000421 -0.000915 0.000257 0.000160 -0.010985 -0.014304
3232	57 -0.190104 0.002436 0.261052 0.115111 -0.040188 0.254421
3233	58 -0.005128 0.001937 -0.014527 -0.321806 0.046702 -0.218540
3234	59 0.337015 -0.008704 -0.468097 0.076788 -0.023720 0.147319
3235	60 -0.178399 -0.005731 -0.334113 -0.138797 -0.007140 0.037909
3236	61 0.005829 0.002439 -0.001609 0.319134 0.027979 -0.334715
3237	62 0.310708 0.012631 0.588960 -0.124011 -0.003934 0.013456
3238	63 0.241213 0.007011 0.208428 0.300437 -0.019855 -0.001778
3239	64 0.011273 -0.001208 0.015716 0.367362 -0.048573 0.200579
3240	65 -0.371499 -0.006629 -0.316463 0.247075 -0.010574 0.033928
3241	66 0.337044 -0.002662 -0.124688 0.463370 0.004309 -0.212153
3242	67 -0.004887 -0.000999 0.008668 0.205583 -0.031183 0.030879
3243	68 -0.610057 0.002519 0.262011 0.244181 0.003395 -0.121907
3244	69 -0.059280 -0.000043 0.004971 -0.080766 -0.005863 0.147305
3245	70 -0.006629 -0.000697 0.000945 0.036878 0.005654 -0.070006
3246	71 0.016875 -0.001196 0.001575 0.064551 0.021617 -0.193502
3247	72 -0.012017 -0.000116 0.001209 -0.017085 0.043625 -0.411013
3248	73 -0.002613 -0.000198 0.002544 0.010375 -0.001074 0.018674
3249	74 0.046556 0.000812 -0.010205 -0.087877 -0.016002 0.146489
3250	75 -0.001783 0.000374 -0.000284 0.000900 0.002445 -0.019383
3251	76 0.008457 0.000640 -0.000895 0.008483 0.003228 -0.052998
3252	77 -0.006802 0.000185 -0.001785 -0.019379 0.004385 0.076858
3253	78 -0.001748 -0.002695 -0.000300 -0.028176 -0.012838 0.025174
3254	79 0.003453 -0.005383 0.000095 0.002812 -0.001175 0.046885
3255	80 -0.002144 -0.003982 0.001475 -0.015340 -0.010752 0.009060
3256	81 0.000416 0.273340 -0.004825 -0.008475 -0.214508 0.097373
3257	82 -0.003438 0.115326 -0.003736 -0.022478 -0.502697 0.218591
3258	83 -0.002552 0.396496 -0.008255 0.016431 0.288262 -0.137530
3259	84 0.002236 -0.374075 0.007722 -0.018534 -0.067416 -0.026642
3260	85 0.002936 -0.174554 0.004652 0.000536 0.232568 0.082599
3261	86 0.000567 -0.571788 0.009075 0.006972 -0.022776 -0.008572
3262	87 -0.001835 0.249672 -0.005549 0.013423 0.488156 -0.220358
3263	88 -0.003443 0.124025 -0.003052 0.007911 -0.322931 0.138012
3264	89 0.000840 0.389131 -0.005781 -0.006981 -0.200385 0.095916
3265	54 55 56 57 58 59
3266	0 -0.014835 0.015735 -0.033020 0.004894 0.083898 0.005637
3267	1 0.043554 -0.006169 0.024825 -0.036472 0.010342 0.004371
3268	2 -0.007380 0.008973 -0.018898 0.002968 0.045568 0.003034
3269	3 -0.013594 -0.002522 -0.000992 0.020550 -0.028752 -0.010250
3270	4 0.034274 -0.000517 -0.001090 0.073197 0.022226 0.000682
3271	5 -0.008424 -0.001326 -0.001283 0.008637 -0.016199 -0.006317
3272	6 0.046026 -0.007618 0.009941 -0.070952 0.054033 -0.003282
3273	7 -0.107813 0.011994 -0.034447 -0.034372 -0.012788 -0.000341
3274	8 0.025473 -0.004183 0.007159 -0.035987 0.029714 -0.000811
3275	9 -0.046765 0.022843 -0.029693 0.011085 -0.028445 0.027601
3276	10 0.037045 -0.004191 0.029091 -0.011193 0.041360 0.025643
3277	11 -0.026088 0.010743 -0.012785 0.006364 -0.016889 0.014062
3278	12 -0.086614 0.000714 -0.017429 0.093702 -0.152143 -0.011384
3279	13 0.063811 0.018841 -0.028168 0.008857 -0.021732 0.013074
3280	14 -0.050216 0.002355 -0.014786 0.054701 -0.093012 -0.007447
3281	15 0.063702 -0.023852 0.053744 0.011285 -0.044021 -0.003091
3282	16 -0.062062 -0.015562 0.022930 -0.014133 -0.010523 -0.012893
3283	17 0.033917 -0.013199 0.030656 0.006918 -0.022475 -0.000746
3284	18 0.026800 -0.008010 0.022890 -0.034101 0.059250 0.002000
3285	19 -0.052995 -0.004844 0.007199 -0.004489 0.005352 -0.001855
3286	20 0.020518 -0.003147 0.012146 -0.023818 0.045525 0.005364
3287	21 0.015745 0.008482 -0.019051 0.004867 -0.013029 0.000262
3288	22 0.024856 0.010376 -0.022246 0.002001 -0.008238 0.000406
3289	23 0.050228 0.028697 -0.062431 -0.003965 -0.019876 -0.006142
3290	24 -0.009526 -0.004115 0.006949 -0.002594 0.002796 -0.002651
3291	25 -0.004406 -0.001734 0.005672 0.002335 0.002007 0.003128
3292	26 -0.001646 -0.002670 0.005721 -0.001780 0.004380 -0.000081
3293	27 -0.003748 -0.001136 0.004727 0.000847 0.003605 0.003274
3294	28 0.015792 0.008103 -0.018238 -0.003026 -0.004642 -0.002844
3295	29 -0.027363 -0.015071 0.030802 0.001011 0.008525 0.000686
3296	30 0.024560 0.006543 0.011358 0.006062 -0.005198 0.003421
3297	31 -0.049571 -0.002256 -0.003089 -0.000040 -0.005195 -0.004362
3298	32 0.009823 -0.005412 -0.000859 0.004461 -0.002485 -0.014647
3299	33 0.003306 -0.031958 -0.007389 -0.001369 0.003831 -0.066875
3300	34 0.004522 -0.016248 -0.008724 -0.001760 -0.005357 -0.053885
3301	35 -0.021889 0.024945 0.002973 0.002546 -0.003265 0.061313
3302	36 -0.122872 0.003680 -0.000715 0.001204 -0.002386 -0.022114
3303	37 -0.091334 0.073413 0.024505 -0.000986 -0.001687 0.122288
3304	38 0.119054 -0.027377 -0.007002 0.000905 0.001743 -0.023646
3305	39 0.052296 0.040377 0.013200 0.000094 -0.001247 0.034177
3306	40 0.021472 0.020895 0.011100 0.001907 0.002077 -0.047176
3307	41 -0.043585 -0.035093 -0.012750 -0.000891 0.000301 -0.008087
3308	42 -0.001365 -0.066933 -0.024854 -0.001384 0.000361 0.029035
3309	43 0.033191 -0.015315 -0.006650 0.000309 -0.000888 0.009052
3310	44 -0.008585 0.050338 0.018967 0.000819 0.000095 -0.022659
3311	45 -0.069142 0.046182 0.016324 0.000566 -0.000818 0.002926
3312	46 -0.006429 0.005796 0.003203 0.000555 0.003323 0.081250
3313	47 0.049369 -0.032640 -0.011521 -0.000298 -0.000520 -0.028067
3314	48 0.132266 0.060800 0.019378 0.004330 -0.001391 0.071239
3315	49 -0.016381 -0.064015 -0.025094 -0.001688 -0.002816 -0.138702
3316	50 -0.080090 -0.020170 -0.004310 -0.002570 0.001994 -0.002619
3317	51 -0.013589 -0.006481 -0.002118 -0.000501 0.000163 -0.006317
3318	52 0.002616 0.003989 0.001269 0.000162 -0.000020 0.004904
3319	53 0.008089 0.002995 0.001047 0.000249 -0.000031 0.002839
3320	54 0.011247 -0.001914 -0.000574 0.000112 0.000157 -0.000865
3321	55 0.010919 -0.005389 -0.001781 0.000176 0.000231 -0.005155
3322	56 -0.012167 0.003453 0.001048 0.000094 -0.000264 0.002624
3323	57 -0.214413 0.072398 -0.214057 0.158935 0.629207 -0.013499
3324	58 0.171075 -0.041963 0.140343 -0.136906 -0.334074 0.016280
3325	59 -0.121233 0.039209 -0.118482 0.084573 0.343917 -0.007180
3326	60 -0.011461 -0.002919 -0.001823 0.011641 -0.030046 -0.011534
3327	61 0.297493 -0.080439 0.130210 0.706576 0.326823 -0.046350
3328	62 -0.009815 -0.000606 0.000601 0.015319 -0.018114 -0.004965
3329	63 0.010101 0.017630 -0.084100 -0.438746 0.126591 -0.049666
3330	64 -0.138850 0.030297 -0.107442 -0.307266 0.037837 -0.032771
3331	65 0.012241 0.006902 -0.057567 -0.284305 0.076571 -0.031031
3332	66 0.227033 -0.125292 0.311972 -0.127243 -0.176589 0.013179
3333	67 0.044353 -0.082495 0.192527 -0.111653 -0.088064 -0.003205
3334	68 0.128349 -0.066529 0.164240 -0.069369 -0.089869 0.005046
3335	69 -0.153120 -0.199386 0.459467 -0.088833 0.344691 0.047285
3336	70 0.062193 0.020731 -0.047111 0.012124 -0.039165 -0.006329
3337	71 0.160868 0.029985 -0.058620 -0.003257 -0.010319 -0.000677
3338	72 0.398876 0.262749 -0.566876 -0.088408 -0.064268 -0.022567
3339	73 -0.024593 -0.027823 0.063693 0.009106 0.016946 0.007200
3340	74 -0.115566 -0.038341 0.079678 -0.029462 0.061337 -0.001108
3341	75 0.023171 0.007148 -0.017924 -0.000394 -0.007473 -0.009085
3342	76 0.058656 0.022177 -0.059732 -0.005171 -0.028497 -0.026692
3343	77 -0.064091 -0.027132 0.088714 0.023904 0.053309 0.046330
3344	78 0.021584 0.010565 0.007459 0.009161 -0.008694 0.007858
3345	79 -0.184192 0.041659 -0.003092 0.032008 -0.056002 0.097645
3346	80 -0.044532 -0.009612 0.021680 0.003701 -0.011523 0.004105
3347	81 0.096237 0.072556 0.029567 0.001134 0.002122 -0.036548
3348	82 0.367828 0.191099 0.109630 0.008154 0.028196 -0.562270
3349	83 -0.184230 -0.100390 -0.051470 -0.002897 -0.010300 0.186709
3350	84 0.024199 -0.669094 -0.266385 -0.004817 -0.013091 0.056564
3351	85 0.039406 -0.170175 -0.068635 -0.000485 -0.004266 0.018090
3352	86 -0.024869 0.492278 0.197516 0.003013 0.010315 -0.032209
3353	87 -0.291167 0.151218 0.066412 -0.008758 0.001270 -0.452717
3354	88 0.223873 -0.095783 -0.047556 0.010783 0.000801 0.580494
3355	89 0.107040 -0.063711 -0.027561 0.002377 -0.001688 0.108046
3356	60 61 62 63 64 65
3357	0 0.004917 0.031518 -0.023192 -0.008969 -0.088328 0.085943
3358	1 0.007478 -0.006266 -0.008753 0.005447 0.027675 -0.081320
3359	2 0.002934 0.017911 -0.012665 -0.005847 -0.047872 0.047493
3360	3 0.038262 0.012065 -0.000288 0.008800 0.022182 0.013645
3361	4 0.028055 0.046407 -0.035547 -0.023222 -0.120757 0.072287
3362	5 0.020795 0.005811 -0.000022 0.006059 0.013464 0.007542
3363	6 -0.031421 -0.043500 0.035760 0.018445 0.072951 -0.081437
3364	7 -0.022376 -0.026403 0.007240 -0.005507 0.033813 -0.085860
3365	8 -0.019229 -0.022979 0.019253 0.007832 0.038333 -0.045439
3366	9 -0.048404 0.023774 -0.056492 -0.057642 -0.174377 -0.005835
3367	10 -0.161162 -0.102279 0.066096 -0.000210 0.060663 -0.046623
3368	11 -0.017349 0.018835 -0.030364 -0.030545 -0.081030 -0.004937
3369	12 -0.062381 -0.044117 0.071267 -0.028701 0.079624 0.022934
3370	13 -0.074684 0.008413 0.028047 0.001231 -0.073199 0.213520
3371	14 -0.029238 -0.040551 0.030616 0.023675 0.017497 0.006078
3372	15 -0.012854 -0.040519 0.030840 0.022737 0.109016 -0.041682
3373	16 0.067456 0.010073 -0.015314 0.006024 0.057923 -0.053466
3374	17 -0.009938 -0.017963 0.018528 0.006478 0.060912 -0.019946
3375	18 0.033397 -0.034208 -0.045932 0.158694 -0.120778 -0.013723
3376	19 0.022158 -0.009918 -0.022816 -0.023929 0.008448 -0.033818
3377	20 -0.003402 0.044483 0.009594 -0.018482 0.004052 0.003488
3378	21 -0.025058 0.057028 0.052239 0.001065 0.021927 -0.005197
3379	22 -0.014111 0.040527 0.030296 -0.013607 0.017970 0.007353
3380	23 0.056709 -0.075299 -0.082002 -0.033818 -0.004228 -0.018131
3381	24 0.030353 -0.064033 -0.054986 -0.032590 0.000375 0.015444
3382	25 -0.029656 0.056966 0.049998 0.034747 -0.004871 -0.015087
3383	26 0.002886 -0.009162 -0.006029 0.001652 -0.003139 0.004511
3384	27 -0.021589 0.048153 0.034729 0.013090 0.001269 -0.011733
3385	28 0.026495 -0.044162 -0.040799 -0.009016 -0.006972 -0.005458
3386	29 -0.011351 0.005507 0.014789 0.003040 0.003782 0.018241
3387	30 0.083230 0.026904 -0.008076 0.027793 0.069332 0.032961
3388	31 -0.009650 -0.002980 -0.012015 -0.006245 -0.034230 -0.024395
3389	32 0.020662 0.006452 -0.003918 0.006355 0.013250 0.012797
3390	33 0.000731 -0.050842 0.163604 -0.042890 -0.117245 -0.025126
3391	34 0.180038 0.027978 0.044347 0.011939 0.036886 0.020928
3392	35 -0.060048 0.028240 -0.114540 0.014696 0.034120 0.001939
3393	36 -0.103669 0.020416 -0.119996 0.003340 0.000945 -0.021400
3394	37 0.149497 -0.008019 0.097958 0.004660 0.019910 0.021577
3395	38 0.024599 -0.011436 0.049464 -0.002934 -0.004971 0.007612
3396	39 0.056518 0.014573 -0.013042 0.015717 0.046235 0.020312
3397	40 -0.112683 0.018119 -0.122812 0.017378 0.050181 0.004265
3398	41 -0.001954 -0.016395 0.049709 -0.016282 -0.047809 -0.015138
3399	42 0.047024 -0.022598 0.097355 -0.016473 -0.043583 -0.006111
3400	43 0.004881 -0.007873 0.021828 -0.007222 -0.023326 -0.009230
3401	44 -0.033330 0.017603 -0.072264 0.013154 0.036237 0.006759
3402	45 -0.046144 0.017466 -0.089985 0.016042 0.042595 0.001697
3403	46 -0.017969 -0.040082 0.094022 -0.026949 -0.075195 -0.024002
3404	47 0.034962 0.001522 0.026883 -0.001488 -0.002503 0.006707
3405	48 -0.026839 0.009167 -0.050940 0.008613 0.020987 0.006937
3406	49 -0.004644 0.056869 -0.128473 0.032300 0.093651 0.040508
3407	50 0.017855 -0.022935 0.068871 -0.013971 -0.037966 -0.016149
3408	51 0.003367 0.000206 0.002780 -0.000213 -0.000239 -0.000064
3409	52 -0.001966 -0.000996 -0.001857 -0.000073 -0.000192 -0.000432
3410	53 -0.001433 0.000103 -0.001016 0.000019 -0.000052 0.000033
3411	54 -0.000806 -0.000437 0.001043 0.000022 0.000063 0.000420
3412	55 -0.003097 -0.000805 0.001961 -0.001021 -0.003118 -0.000582
3413	56 0.001662 0.000806 -0.001883 0.000341 0.000856 -0.000046
3414	57 0.038853 -0.025784 -0.033637 0.005890 -0.009817 -0.280036
3415	58 -0.009383 0.034999 -0.006175 -0.005309 -0.025641 0.151531
3416	59 0.024570 -0.018145 -0.016023 0.006086 -0.001085 -0.160748
3417	60 0.042646 0.013061 -0.000237 0.010946 0.024179 0.014590
3418	61 0.189025 -0.006149 0.021101 0.094929 0.292784 0.086493
3419	62 0.019907 0.009364 -0.002115 0.003348 0.006630 0.009818
3420	63 -0.021297 -0.017167 0.158956 0.122949 0.184748 0.427771
3421	64 -0.015142 -0.011413 0.098137 0.069736 0.110022 0.275395
3422	65 0.002033 -0.013440 0.103196 0.079710 0.111634 0.254520
3423	66 0.298983 0.239997 -0.277065 -0.117359 -0.345300 -0.292109
3424	67 0.284656 0.195407 -0.227764 -0.079031 -0.250651 -0.223630
3425	68 0.165501 0.112272 -0.156676 -0.034417 -0.200685 -0.157630
3426	69 -0.091507 0.006930 -0.051093 -0.763392 0.325630 0.356261
3427	70 -0.008849 0.000393 0.035452 0.089430 -0.028542 -0.005871
3428	71 -0.036459 0.054657 0.076141 0.124621 -0.046086 0.032149
3429	72 0.164593 0.311761 0.001162 -0.496635 0.350931 -0.278906
3430	73 -0.035096 -0.004451 0.012538 0.030832 -0.034039 0.060293
3431	74 0.040698 -0.055697 -0.050848 0.070380 -0.057144 -0.063741
3432	75 0.066260 -0.157696 -0.110972 -0.022569 -0.020108 0.040255
3433	76 0.197091 -0.411067 -0.313115 -0.069187 -0.046252 0.089182
3434	77 -0.365734 0.685289 0.571966 0.112093 0.080865 -0.141076
3435	78 0.079458 0.036216 -0.018264 0.022836 0.056960 0.027933
3436	79 -0.068485 0.181748 -0.224120 -0.019262 -0.178510 -0.046964
3437	80 0.026301 0.028561 -0.050387 0.029342 -0.000708 0.025486
3438	81 0.010512 -0.000637 0.013772 -0.002808 -0.008317 0.000331
3439	82 -0.452065 -0.122259 0.145620 -0.135061 -0.398291 -0.157659
3440	83 0.116304 0.044192 -0.077760 0.046031 0.134930 0.048749
3441	84 -0.093559 0.045354 -0.140461 0.005714 0.006213 0.000287
3442	85 -0.035624 0.007749 -0.037844 -0.002913 -0.015135 -0.010218
3443	86 0.083597 -0.037926 0.123454 -0.005179 -0.005924 0.001518
3444	87 0.215551 0.027408 0.147069 -0.012572 -0.025050 0.038580
3445	88 -0.302581 -0.053387 -0.155215 0.000874 -0.011736 -0.067364
3446	89 -0.039330 -0.001072 -0.039629 0.005918 0.014284 -0.004804
3447	66 67 68 69 70 71
3448	0 -0.008369 -0.007682 -0.015805 -0.040007 0.092543 0.026672
3449	1 -0.003180 0.012226 0.005482 0.018847 -0.021368 -0.057397
3450	2 -0.004801 -0.003394 -0.008803 -0.022396 0.050458 0.015259
3451	3 -0.052822 -0.006693 0.015521 0.028753 -0.036913 -0.047801
3452	4 0.036100 0.011446 0.060644 0.054374 -0.104198 0.009214
3453	5 -0.030798 -0.004114 0.008075 0.015111 -0.019127 -0.027413
3454	6 0.055710 0.025457 -0.001942 -0.005838 -0.027416 0.054842
3455	7 0.041215 0.010790 -0.033861 -0.042844 0.051417 0.055456
3456	8 0.030904 0.015644 -0.000962 -0.002807 -0.015779 0.029426
3457	9 0.127445 0.007901 -0.020164 -0.046002 0.084892 0.046506
3458	10 0.122671 0.002928 0.007950 0.007650 0.019517 -0.043747
3459	11 0.056075 0.004069 -0.014551 -0.025410 0.042444 0.025676
3460	12 0.000146 -0.003309 0.044028 0.049896 -0.046059 -0.065922
3461	13 0.061523 -0.000368 0.006191 0.016294 -0.067013 0.039386
3462	14 0.003247 -0.012314 0.022023 0.019857 -0.029493 -0.034792
3463	15 -0.002845 -0.012425 -0.034667 -0.022500 -0.006644 0.062527
3464	16 -0.055056 -0.020577 -0.035755 -0.040630 0.062512 0.051738
3465	17 -0.000653 -0.005223 -0.018006 -0.010835 -0.004044 0.033146
3466	18 0.007889 -0.045921 -0.010247 -0.019211 -0.001555 0.011555
3467	19 -0.007303 -0.018289 -0.000927 -0.006222 0.008949 -0.006668
3468	20 -0.013004 0.071185 -0.027613 -0.069024 -0.047877 0.015228
3469	21 -0.009376 0.149046 -0.002611 0.001022 0.007294 0.002077
3470	22 -0.014827 0.166166 -0.010094 -0.006188 0.003654 0.003863
3471	23 0.011333 -0.314035 0.008749 -0.006171 -0.019624 -0.006634
3472	24 -0.002395 -0.020396 -0.002825 -0.003941 -0.004606 -0.000654
3473	25 0.005489 -0.015836 0.004012 0.003433 0.002318 0.000200
3474	26 -0.001267 0.033334 -0.001639 -0.000358 0.001730 0.000868
3475	27 0.003763 -0.062651 0.002061 -0.000070 -0.002248 0.000195
3476	28 0.007039 -0.118294 0.004325 0.000362 -0.004384 -0.001925
3477	29 -0.011762 0.193379 -0.006502 0.001940 0.009513 0.002178
3478	30 -0.041053 -0.004720 0.001402 0.026799 -0.032701 0.030294
3479	31 -0.168663 0.003080 0.019382 0.014365 -0.004730 -0.128665
3480	32 -0.013550 0.000792 0.009906 0.005246 -0.007792 0.001933
3481	33 -0.023085 -0.001057 0.057047 -0.055036 0.024321 -0.108926
3482	34 0.027326 -0.002258 0.056599 0.016630 -0.014870 0.277960
3483	35 0.002969 -0.002455 -0.062681 0.020636 -0.005686 -0.015334
3484	36 -0.076797 -0.006531 -0.006308 0.024604 -0.010592 0.112602
3485	37 0.070972 0.001860 -0.083325 0.028137 -0.010431 -0.030491
3486	38 0.028040 0.004629 0.031380 -0.025461 0.009885 -0.070237
3487	39 0.048650 0.003785 -0.031542 0.016569 -0.006632 -0.021648
3488	40 0.010750 0.007312 0.104238 -0.053644 0.023455 -0.104987
3489	41 -0.037764 -0.004635 -0.011005 0.005851 -0.003128 0.046685
3490	42 0.001046 -0.003084 0.060070 -0.056911 0.023661 -0.054370
3491	43 -0.042647 -0.001266 0.030907 -0.001570 -0.002660 0.080019
3492	44 0.013185 0.002541 -0.050309 0.038533 -0.014864 0.010915
3493	45 -0.031395 0.005386 0.066207 0.005460 -0.006110 0.091958
3494	46 -0.027866 -0.009636 -0.112031 0.036560 -0.009730 -0.054683
3495	47 0.030110 -0.000396 -0.007003 -0.015001 0.006982 -0.041947
3496	48 0.021550 0.001082 -0.086605 0.020540 -0.006289 -0.067290
3497	49 0.124455 0.008288 0.012572 -0.037650 0.016836 -0.096485
3498	50 -0.053177 -0.003246 0.052230 -0.000800 -0.001894 0.073027
3499	51 0.000129 -0.000677 0.003722 -0.000690 0.000254 0.004312
3500	52 -0.002043 0.000659 -0.000810 0.001271 -0.000442 0.002254
3501	53 0.000576 0.000079 -0.002143 0.000143 0.000063 -0.003088
3502	54 0.001540 0.000245 0.000286 -0.001002 0.000392 -0.004828
3503	55 -0.002003 -0.000221 0.002386 -0.001333 0.000387 -0.000939
3504	56 -0.000162 0.000097 -0.001173 0.001106 -0.000488 0.003752
3505	57 0.074218 0.093328 0.144099 0.189406 -0.312240 -0.205529
3506	58 -0.062901 -0.053685 -0.096614 -0.127856 0.244681 0.081385
3507	59 0.040862 0.052279 0.077721 0.102289 -0.172842 -0.110920
3508	60 -0.061187 -0.006240 0.018779 0.033908 -0.045269 -0.059059
3509	61 -0.372566 -0.109919 -0.176450 -0.169119 0.392849 -0.068943
3510	62 -0.026929 -0.004361 0.013847 0.022497 -0.029054 -0.031079
3511	63 -0.359739 -0.098940 0.027256 0.073540 0.004800 -0.238978
3512	64 -0.249218 -0.079040 -0.017943 0.005752 0.088373 -0.147952
3513	65 -0.210403 -0.060814 0.015583 0.041557 -0.001016 -0.131866
3514	66 0.009748 0.082769 0.143590 0.130305 -0.126109 -0.270882
3515	67 -0.053862 0.036357 0.076994 0.054327 0.001177 -0.164100
3516	68 0.006589 0.031950 0.075701 0.069688 -0.063251 -0.141700
3517	69 0.054370 -0.236705 0.042021 0.125438 0.046013 0.029754
3518	70 0.047510 0.011202 0.121498 0.382345 0.331799 -0.039593
3519	71 0.053286 0.106407 0.126346 0.418158 0.357599 -0.029971
3520	72 -0.129701 0.136424 -0.018664 0.002453 0.098187 -0.029308
3521	73 -0.015794 0.037765 -0.105141 -0.345757 -0.317097 0.049825
3522	74 0.046227 -0.058045 0.143679 0.469751 0.444082 -0.062343
3523	75 -0.004016 0.205427 -0.004949 0.001327 0.007307 -0.001083
3524	76 -0.028763 0.364119 -0.013492 0.001842 0.008963 -0.009598
3525	77 0.118656 -0.668494 0.052984 0.003400 -0.025592 0.029982
3526	78 -0.042345 -0.009115 -0.014667 0.024027 -0.020263 0.021326
3527	79 -0.373264 -0.108063 -0.320767 -0.156127 -0.020924 -0.271687
3528	80 -0.122964 -0.045423 -0.046630 -0.042344 -0.061399 -0.071544
3529	81 0.005375 -0.002782 -0.093736 0.054968 -0.022431 0.053804
3530	82 -0.362180 -0.040390 -0.276706 0.189502 -0.078840 0.436776
3531	83 0.110285 0.014568 0.153831 -0.097481 0.040354 -0.170838
3532	84 0.042491 -0.015626 -0.417723 0.206740 -0.075578 0.041587
3533	85 -0.042154 -0.004999 -0.088673 0.068460 -0.029725 0.121772
3534	86 -0.016695 0.011430 0.301526 -0.158445 0.059425 -0.067931
3535	87 0.212762 -0.012112 -0.367272 0.084281 -0.020845 -0.246938
3536	88 -0.300229 0.008125 0.337837 -0.038845 0.002646 0.313398
3537	89 -0.043386 0.004619 0.128702 -0.042554 0.013044 0.058074
3538	72 73 74 75 76 77
3539	0 0.070012 -0.078133 0.043055 -0.158233 -0.130865 -0.072394
3540	1 0.038099 0.106707 -0.084882 0.167860 -0.056619 0.044212
3541	2 0.037944 -0.043852 0.024573 -0.088417 -0.071094 -0.040260
3542	3 0.013853 0.050329 -0.015111 0.071340 0.090031 0.031218
3543	4 -0.056313 -0.105089 0.129742 -0.203600 0.205952 -0.057096
3544	5 0.008790 0.028438 -0.010290 0.041494 0.046547 0.018879
3545	6 -0.079820 -0.062713 0.003831 -0.080183 -0.218673 -0.054094
3546	7 -0.040705 -0.008308 -0.055052 0.052763 -0.201174 0.021956
3547	8 -0.044908 -0.035181 0.002425 -0.045554 -0.119010 -0.029508
3548	9 0.040875 0.038298 -0.036477 0.125433 0.153559 0.106185
3549	10 0.163053 0.065324 0.041165 -0.074523 0.160391 -0.103579
3550	11 0.014445 0.027821 -0.019190 0.074088 0.081923 0.041897
3551	12 0.078429 0.023942 -0.001572 -0.043102 -0.110893 -0.056740
3552	13 -0.097973 0.056551 -0.088958 0.163609 -0.192157 0.047869
3553	14 0.047855 0.011870 0.000229 -0.024787 -0.056985 -0.028174
3554	15 -0.120265 -0.014087 0.020164 0.049050 0.216203 0.060636
3555	16 -0.038473 -0.074324 0.065645 -0.089757 0.154365 0.003953
3556	17 -0.064592 -0.006781 0.010496 0.026780 0.114994 0.032881
3557	18 -0.007759 -0.004747 -0.000590 0.003529 0.005847 0.003096
3558	19 0.020992 -0.005692 0.009013 -0.018445 0.017046 -0.004221
3559	20 0.020802 -0.007495 0.002265 -0.002071 0.007851 0.010088
3560	21 0.006959 -0.004956 0.004960 -0.012601 0.000428 0.013517
3561	22 -0.004765 0.009584 0.000295 0.015367 0.016678 -0.013229
3562	23 0.002328 -0.009208 -0.004391 -0.008290 -0.019126 0.003602
3563	24 -0.004592 0.005022 -0.002535 0.009661 0.003296 -0.008740
3564	25 0.004884 -0.005831 0.001825 -0.009710 -0.005179 0.009005
3565	26 -0.000270 0.001697 0.000541 0.001766 0.003228 -0.001266
3566	27 -0.002385 -0.001262 -0.001233 0.001277 -0.002227 -0.001218
3567	28 0.000789 -0.003353 -0.001367 -0.002867 -0.005543 0.002485
3568	29 -0.001642 0.005293 0.002180 0.003450 0.008269 -0.002663
3569	30 -0.001389 0.003763 0.033835 -0.028576 -0.037894 0.002128
3570	31 -0.048114 -0.140101 -0.007622 -0.099646 -0.066854 0.136817
3571	32 -0.001383 -0.007194 0.004547 -0.007006 -0.007492 0.001409
3572	33 -0.035311 -0.138384 -0.150229 0.090179 0.053054 -0.055321
3573	34 0.053281 0.038036 0.136223 0.157619 -0.010581 -0.060947
3574	35 -0.008891 0.089851 0.045441 -0.080116 -0.018742 0.030389
3575	36 0.011444 0.103784 0.153713 -0.014144 -0.034030 0.021065
3576	37 0.009465 -0.012903 -0.203679 -0.094284 0.030917 0.008832
3577	38 -0.012276 -0.068428 -0.040257 0.037092 0.011580 -0.016026
3578	39 0.019764 -0.104190 -0.049699 0.050603 0.012080 -0.014230
3579	40 -0.011246 -0.117533 0.224017 0.172464 -0.023008 -0.019787
3580	41 -0.009949 0.106871 -0.037841 -0.090391 -0.001621 0.017230
3581	42 -0.058584 0.209526 0.141989 -0.094720 -0.031359 0.029105
3582	43 -0.004867 0.088898 -0.114921 -0.091692 0.012792 0.007152
3583	44 0.040503 -0.167543 -0.058641 0.092300 0.017134 -0.021998
3584	45 0.029426 -0.091907 -0.221215 0.005492 0.041781 -0.021819
3585	46 0.008618 -0.041331 0.239597 0.089784 -0.038586 0.008104
3586	47 -0.021245 0.073054 0.070221 -0.031519 -0.015000 0.011583
3587	48 -0.011677 0.049935 0.080941 -0.045101 -0.024549 0.022587
3588	49 -0.034275 0.100520 -0.182172 -0.154843 0.028131 0.016460
3589	50 0.018572 -0.062043 0.005206 0.073651 0.005943 -0.017926
3590	51 0.000739 0.001350 0.001325 0.000758 0.000096 0.000133
3591	52 0.001201 -0.002236 0.000790 0.001607 -0.000103 -0.000011
3592	53 -0.000897 -0.000061 -0.000839 -0.000536 0.000068 -0.000345
3593	54 -0.000990 -0.001256 -0.002231 -0.000959 0.000200 0.000045
3594	55 -0.001369 0.001754 0.001277 -0.000383 -0.000433 -0.000001
3595	56 0.001102 0.000357 0.000976 0.000873 0.000191 -0.000152
3596	57 0.003267 0.221645 -0.116794 0.296788 0.059420 0.070595
3597	58 0.098402 -0.075516 0.009705 -0.114249 -0.195024 -0.047842
3598	59 -0.000536 0.122480 -0.064362 0.165277 0.036357 0.039624
3599	60 0.018046 0.059524 -0.019408 0.082416 0.099933 0.035180
3600	61 0.291448 0.178429 -0.191666 0.284625 -0.275420 0.079303
3601	62 0.007068 0.029903 -0.006078 0.039436 0.062281 0.017352
3602	63 0.285980 0.183260 0.018206 0.086313 0.371650 -0.002514
3603	64 0.228429 0.171081 -0.050652 0.183139 0.215768 0.065187
3604	65 0.159844 0.106537 0.010537 0.051529 0.205932 -0.006958
3605	66 0.303616 0.169291 -0.109706 0.098971 -0.313696 -0.047984
3606	67 0.242126 0.036384 -0.015713 -0.069938 -0.192886 -0.069440
3607	68 0.154672 0.089052 -0.059283 0.055314 -0.162256 -0.025250
3608	69 -0.161202 0.015669 -0.050149 0.085024 -0.090054 0.033414
3609	70 -0.176278 0.042187 -0.009848 0.042418 0.003886 -0.044759
3610	71 -0.220256 0.052912 -0.019184 0.068637 -0.009096 -0.046337
3611	72 0.035624 -0.020827 0.047072 -0.069112 0.110898 -0.043534
3612	73 0.158619 -0.035867 0.001462 -0.024266 -0.029434 0.058477
3613	74 -0.206545 0.046315 0.000928 0.028700 0.049486 -0.071211
3614	75 0.020049 0.004877 0.009929 -0.011115 0.013261 0.006853
3615	76 0.022129 0.013916 0.014235 -0.013294 0.011514 -0.005809
3616	77 0.045593 -0.051418 0.006366 -0.030386 -0.017738 0.069464
3617	78 -0.025508 0.042853 0.015400 0.009035 -0.004275 -0.063586
3618	79 -0.492540 0.482484 -0.268103 0.457718 0.221680 -0.923215
3619	80 -0.085996 0.020521 -0.055532 0.008603 -0.040047 -0.077120
3620	81 0.035852 -0.070672 -0.127424 -0.002824 0.020987 -0.008020
3621	82 0.070282 0.218402 -0.296523 -0.261113 0.023268 0.039337
3622	83 -0.045046 -0.024461 0.186110 0.091142 -0.021308 -0.008470
3623	84 0.126230 -0.356673 -0.069498 0.168727 0.017317 -0.024595
3624	85 0.044479 -0.050393 -0.190120 -0.033725 0.028047 -0.006653
3625	86 -0.099335 0.258647 0.112196 -0.103813 -0.021645 0.019197
3626	87 0.005181 -0.086523 0.336536 0.111389 -0.055678 0.013778
3627	88 0.039066 -0.068399 -0.359411 -0.010190 0.065644 -0.032344
3628	89 -0.017178 0.074330 -0.106667 -0.065026 0.016499 -0.000838
3629	78 79 80 81 82 83
3630	0 -0.002528 0.000303 -0.000021 0.024442 0.002043 -0.000111
3631	1 0.001796 -0.000070 -0.000483 0.049907 0.009348 -0.000280
3632	2 -0.001049 0.000125 -0.000060 0.012898 0.000999 -0.000059
3633	3 0.002324 0.000050 0.000037 -0.033541 0.042119 -0.000339
3634	4 0.002491 0.000210 0.000092 -0.001081 -0.000829 0.000012
3635	5 0.001158 0.000016 -0.000005 -0.018630 0.023407 -0.000188
3636	6 -0.003296 -0.000076 -0.000114 0.009172 -0.023131 0.000067
3637	7 -0.004324 -0.000300 0.000200 -0.015896 0.040021 -0.000145
3638	8 -0.001476 0.000091 -0.000109 0.005610 -0.014082 0.000045
3639	9 0.002360 0.000080 -0.000553 -0.000500 0.001095 0.000064
3640	10 0.005033 0.000703 -0.000381 0.000363 0.000846 0.000093
3641	11 0.002025 0.000023 0.000010 -0.000255 0.000586 -0.000031
3642	12 -0.017677 0.000210 -0.000009 0.000952 0.001218 -0.000013
3643	13 0.008823 0.000186 -0.000557 0.000791 0.001021 -0.000033
3644	14 -0.005254 -0.000006 -0.000161 0.000489 0.000686 -0.000010
3645	15 0.005770 -0.001235 -0.000738 0.018671 0.022021 -0.000220
3646	16 -0.001676 0.000883 0.001831 -0.039534 -0.044864 0.000463
3647	17 0.002426 -0.000665 -0.000822 0.010241 0.012102 -0.000117
3648	18 -0.038712 0.007848 -0.008851 -0.000096 -0.000049 -0.000000
3649	19 0.031201 -0.000844 -0.092636 -0.001565 -0.001102 0.000021
3650	20 0.009313 0.068934 0.003925 0.000713 0.000811 -0.000033
3651	21 0.450386 0.000893 0.001177 -0.000055 0.000041 -0.000014
3652	22 -0.443717 -0.000356 -0.002280 -0.000073 -0.000124 0.000008
3653	23 0.080690 0.000013 0.000303 0.000037 -0.000073 0.000013
3654	24 -0.268443 -0.000012 -0.000525 0.000009 -0.000048 0.000006
3655	25 0.250653 0.000211 0.000625 0.000024 0.000063 -0.000005
3656	26 -0.032014 0.000011 -0.000304 -0.000003 0.000018 -0.000001
3657	27 -0.050432 -0.000034 -0.000109 0.000055 0.000001 -0.000006
3658	28 0.039014 0.000206 0.000321 -0.000010 -0.000015 0.000009
3659	29 -0.001547 -0.000286 -0.000276 -0.000035 -0.000001 -0.000004
3660	30 -0.003813 -0.000607 0.000503 0.000108 -0.000238 -0.000005
3661	31 -0.020968 0.000047 -0.000116 -0.000324 0.000018 -0.000209
3662	32 -0.000665 -0.000318 0.000240 -0.000029 -0.000042 0.000026
3663	33 0.007377 -0.000136 0.000103 -0.000071 -0.000000 -0.000161
3664	34 0.011883 0.000025 0.000080 0.000138 0.000025 0.000413
3665	35 -0.003711 0.000007 -0.000016 -0.000037 -0.000009 -0.000062
3666	36 -0.001033 0.000018 -0.000011 0.000001 0.000020 0.000045
3667	37 -0.003521 -0.000007 -0.000025 -0.000041 0.000034 0.001368
3668	38 0.002097 -0.000003 0.000028 -0.000029 0.000100 -0.000407
3669	39 0.001071 0.000017 0.000000 0.000170 0.000248 0.036304
3670	40 0.003240 0.000000 -0.000005 -0.000048 -0.000123 -0.015200
3671	41 -0.001811 0.000001 -0.000008 -0.000108 -0.000115 -0.020385
3672	42 -0.001870 -0.000005 -0.000008 -0.000052 -0.000110 -0.018201
3673	43 -0.001251 0.000008 0.000001 0.000118 0.000394 0.055541
3674	44 0.001834 -0.000002 0.000007 -0.000004 -0.000060 -0.005239
3675	45 0.000823 -0.000019 -0.000004 -0.000063 -0.000226 -0.021470
3676	46 0.000114 -0.000006 -0.000003 -0.000084 -0.000260 -0.029190
3677	47 -0.000545 0.000000 0.000012 0.000059 0.000233 0.023233
3678	48 -0.002277 0.000020 -0.000021 0.000015 -0.000032 -0.000850
3679	49 -0.003333 -0.000031 0.000002 -0.000007 -0.000039 0.001088
3680	50 0.002021 -0.000008 0.000004 -0.000022 0.000047 0.000141
3681	51 -0.000171 -0.000008 -0.000002 -0.000005 0.000003 0.000045
3682	52 0.000213 -0.000003 0.000006 0.000001 -0.000001 -0.000012
3683	53 -0.000010 -0.000006 0.000003 0.000001 -0.000005 -0.000027
3684	54 0.000083 0.000005 0.000000 -0.000007 0.000017 -0.000033
3685	55 -0.000077 0.000002 -0.000006 -0.000008 0.000026 -0.000028
3686	56 0.000164 0.000004 0.000000 -0.000008 0.000019 0.000032
3687	57 0.008028 0.000763 0.002672 -0.290752 -0.043918 0.001439
3688	58 -0.006972 0.000955 0.005912 -0.587227 -0.094649 0.002960
3689	59 0.005747 0.000508 0.001782 -0.153763 -0.023127 0.000770
3690	60 0.003158 -0.000689 -0.001013 0.399410 -0.488790 0.003833
3691	61 -0.002775 0.000062 0.000107 0.004595 -0.003078 0.000004
3692	62 0.000365 -0.000332 -0.000304 0.221812 -0.271507 0.002123
3693	63 0.008490 -0.000630 0.000806 -0.103288 0.255797 -0.000868
3694	64 0.005016 0.001652 -0.001991 0.194085 -0.479771 0.001651
3695	65 0.006342 -0.000346 0.000646 -0.062440 0.154604 -0.000505
3696	66 -0.003567 0.007411 0.010157 -0.231221 -0.259436 0.002642
3697	67 -0.009974 -0.013849 -0.018093 0.457158 0.511052 -0.005255
3698	68 -0.005085 0.004976 0.006464 -0.126631 -0.142201 0.001453
3699	69 0.210841 -0.001491 -0.005349 -0.000983 -0.001458 0.000031
3700	70 -0.072200 0.570621 0.516952 0.013966 0.011777 -0.000405
3701	71 -0.079215 -0.454182 -0.436027 -0.012083 -0.010657 0.000290
3702	72 -0.061484 -0.096487 0.104769 0.000648 -0.000355 -0.000009
3703	73 0.000851 -0.570922 0.602172 0.004949 0.001435 0.000154
3704	74 0.033777 -0.357390 0.399723 0.002825 0.000144 0.000021
3705	75 0.142232 0.001462 0.001269 -0.000611 -0.000063 0.000081
3706	76 0.288096 0.001030 -0.000045 0.000311 0.000647 -0.000136
3707	77 -0.502887 -0.000849 -0.003451 -0.000030 -0.000189 0.000083
3708	78 0.010143 0.004023 -0.002796 -0.001519 0.001081 0.000810
3709	79 0.177355 -0.001527 0.003582 0.000277 -0.000819 -0.000436
3710	80 0.030209 -0.000083 -0.000127 0.000389 -0.000091 0.000747
3711	81 -0.000258 -0.000174 -0.000029 -0.001940 -0.002825 -0.426222
3712	82 -0.005683 0.000077 -0.000028 0.000706 0.001043 0.160066
3713	83 0.002222 0.000101 0.000024 0.001139 0.001559 0.245054
3714	84 0.000995 0.000071 0.000009 0.000515 0.001493 0.212924
3715	85 -0.000594 -0.000229 -0.000052 -0.001603 -0.004536 -0.650897
3716	86 -0.000303 0.000019 0.000012 0.000149 0.000420 0.061577
3717	87 0.000029 0.000089 0.000036 0.000714 0.002568 0.263319
3718	88 0.001577 0.000070 0.000075 0.000848 0.003199 0.327819
3719	89 0.000089 -0.000088 -0.000037 -0.000748 -0.002649 -0.275184
3720	84 85 86 87 88 89
3721	0 0.022105 0.000154 0.018331 0.000237 -0.000147 0.000170
3722	1 0.040110 0.000279 0.039957 0.000483 -0.000141 -0.000011
3723	2 0.011750 0.000085 0.009652 0.000126 -0.000079 0.000084
3724	3 -0.011761 -0.000051 0.052831 0.000325 0.000115 -0.000041
3725	4 -0.003375 -0.000023 0.000107 -0.000017 0.000009 0.000076
3726	5 -0.006496 -0.000027 0.029341 0.000181 0.000101 -0.000035
3727	6 -0.024589 -0.000245 0.018010 0.000043 -0.000748 0.000084
3728	7 0.046094 0.000447 -0.037989 -0.000059 -0.000207 0.000078
3729	8 -0.015034 -0.000149 0.011091 0.000024 -0.000401 -0.000033
3730	9 0.002167 0.000003 -0.001859 -0.000055 0.000726 -0.000905
3731	10 0.000080 0.000001 -0.000672 -0.000064 0.000052 -0.000825
3732	11 0.001173 0.000000 -0.001023 -0.000032 0.000100 -0.000186
3733	12 -0.001168 -0.000006 -0.000750 -0.000005 0.000032 0.000489
3734	13 -0.002141 -0.000015 -0.000618 0.000014 -0.000474 0.000013
3735	14 -0.000624 -0.000005 -0.000442 0.000003 0.000061 0.000340
3736	15 -0.022301 -0.000170 -0.011796 -0.000154 0.000097 -0.000190
3737	16 0.041298 0.000304 0.019592 0.000249 0.000207 -0.000189
3738	17 -0.012237 -0.000087 -0.006450 -0.000085 0.000051 -0.000157
3739	18 0.000117 -0.000002 0.000002 0.000001 0.000284 0.000020
3740	19 0.001038 0.000004 0.000234 0.000002 0.000074 -0.000485
3741	20 -0.000536 -0.000004 -0.000371 -0.000004 0.000034 0.000447
3742	21 -0.000028 -0.000002 -0.000098 0.000011 -0.000128 -0.003174
3743	22 0.000102 -0.000001 0.000085 -0.000012 -0.000283 0.003153
3744	23 0.000034 0.000003 0.000094 0.000003 0.000192 -0.000849
3745	24 0.000022 -0.000003 0.000064 -0.000007 0.000013 0.001264
3746	25 -0.000054 -0.000003 -0.000054 0.000006 0.000010 -0.001395
3747	26 -0.000013 0.000005 -0.000022 -0.000001 -0.000006 0.000445
3748	27 -0.000020 0.000001 -0.000027 0.000019 -0.002403 -0.051189
3749	28 0.000004 -0.000005 0.000047 -0.000009 0.001703 0.034053
3750	29 0.000008 0.000004 -0.000020 -0.000002 -0.000003 0.002215
3751	30 -0.000359 0.000001 0.000313 -0.000017 0.070189 -0.002725
3752	31 0.000144 0.000015 0.000103 0.000115 -0.004233 0.000524
3753	32 -0.000104 -0.000011 0.000104 -0.000004 0.009157 -0.000524
3754	33 0.000057 -0.000676 0.000038 0.000136 0.000905 -0.000062
3755	34 -0.000016 -0.000155 -0.000123 -0.000371 -0.000494 0.000507
3756	35 0.000005 0.000530 0.000019 0.000038 -0.000281 -0.000113
3757	36 0.000020 -0.000309 -0.000030 0.000355 -0.000458 0.000040
3758	37 0.000027 0.002481 0.000014 -0.002310 0.000476 -0.000162
3759	38 0.000115 -0.000597 -0.000101 0.000514 0.000376 0.000042
3760	39 -0.000291 0.050707 0.000349 -0.036215 0.000076 0.000023
3761	40 0.000105 -0.019548 -0.000121 0.011453 -0.000077 0.000034
3762	41 0.000195 -0.028999 -0.000219 0.021456 -0.000053 -0.000038
3763	42 0.000139 -0.002650 0.000091 -0.020169 -0.000109 0.000011
3764	43 -0.000275 -0.001814 -0.000309 0.061490 0.000133 -0.000033
3765	44 -0.000004 0.002357 0.000039 -0.005826 0.000021 -0.000011
3766	45 -0.000341 0.031986 -0.000193 0.024823 0.000124 -0.000015
3767	46 -0.000396 0.040711 -0.000251 0.027490 -0.000175 0.000018
3768	47 0.000363 -0.033779 0.000202 -0.024889 0.000063 -0.000021
3769	48 -0.000039 0.001238 -0.000002 0.001116 0.000162 -0.000019
3770	49 -0.000007 -0.002259 0.000074 -0.002187 0.000436 -0.000053
3771	50 0.000058 -0.000092 -0.000025 -0.000066 -0.000354 0.000005
3772	51 0.000008 -0.000096 0.000000 -0.000085 -0.000013 -0.000004
3773	52 -0.000003 0.000042 0.000000 0.000051 0.000024 -0.000049
3774	53 -0.000001 0.000053 -0.000000 0.000039 0.000048 0.000030
3775	54 0.000020 -0.000061 -0.000016 0.000042 -0.000015 -0.000000
3776	55 0.000026 -0.000075 -0.000018 0.000077 -0.000003 0.000002
3777	56 0.000021 0.000070 -0.000013 -0.000057 -0.000019 -0.000022
3778	57 -0.232798 -0.001636 -0.211573 -0.002613 0.000292 0.000038
3779	58 -0.463904 -0.003262 -0.430462 -0.005315 0.000473 0.000192
3780	59 -0.123237 -0.000861 -0.112090 -0.001377 -0.000003 0.000042
3781	60 0.135279 0.000582 -0.584752 -0.003617 -0.000508 0.000555
3782	61 0.005192 0.000035 -0.004588 -0.000018 0.000175 0.000137
3783	62 0.074915 0.000318 -0.324752 -0.002005 -0.000636 0.000394
3784	63 0.280233 0.002796 -0.215871 -0.000348 0.000938 -0.000010
3785	64 -0.529467 -0.005183 0.413467 0.000553 -0.001401 -0.000226
3786	65 0.169383 0.001711 -0.130454 -0.000226 0.000199 0.000093
3787	66 0.240926 0.001768 0.116137 0.001504 0.000108 -0.000257
3788	67 -0.469538 -0.003457 -0.222745 -0.002902 -0.000170 0.001155
3789	68 0.131997 0.000978 0.063642 0.000815 -0.000053 0.000025
3790	69 0.000790 0.000003 0.000727 0.000003 -0.000135 -0.002694
3791	70 -0.008834 -0.000069 -0.003893 -0.000026 0.001565 -0.000705
3792	71 0.007890 0.000065 0.003505 0.000040 0.000550 0.002562
3793	72 0.000478 0.000013 0.000881 0.000030 0.000743 0.000390
3794	73 -0.002028 0.000037 0.001639 0.000001 -0.008801 -0.000192
3795	74 -0.000478 0.000032 0.001383 0.000033 0.002758 -0.000476
3796	75 0.000283 -0.000028 0.000471 -0.000280 0.037267 0.829681
3797	76 -0.000259 0.000029 -0.000945 0.000109 -0.027535 -0.550621
3798	77 0.000113 0.000005 0.000292 -0.000029 -0.004763 -0.047998
3799	78 0.000479 0.000324 -0.000240 0.000034 -0.985893 0.045123
3800	79 -0.001269 -0.000189 0.001127 0.000224 0.072404 0.001539
3801	80 -0.000335 -0.000017 0.000292 0.000147 -0.124374 0.016323
3802	81 0.003534 -0.579558 -0.003972 0.396345 -0.000495 0.000172
3803	82 -0.001332 0.215896 0.001501 -0.144725 0.000114 -0.000227
3804	83 -0.002101 0.334011 0.002348 -0.229364 0.000212 -0.000085
3805	84 -0.001097 -0.000708 -0.001137 0.223103 0.000176 0.000066
3806	85 0.003292 0.013034 0.003424 -0.682431 -0.000491 -0.000118
3807	86 -0.000305 -0.003451 -0.000330 0.064566 0.000038 -0.000010
3808	87 0.003826 -0.370988 0.002175 -0.260439 0.000008 -0.000076
3809	88 0.004737 -0.458988 0.002689 -0.317376 0.000106 -0.000215
3810	89 -0.003947 0.386962 -0.002303 0.270095 -0.000042 0.000147
3811
3812
3813	-----------
3814	IR SPECTRUM
3815	-----------
3816
3817	Mode freq eps Int T**2 TX TY TZ
3818	cm*-1 L/(molcm) km/mol a.u.
3819	----------------------------------------------------------------------------
3820	8: 33.21 0.000552 2.79 0.005182 ( 0.037402 0.018312 0.058721)
3821	9: 56.25 0.000303 1.53 0.001680 (-0.023328 -0.027819 0.019030)
3822	10: 69.66 0.000647 3.27 0.002898 (-0.039670 -0.035802 0.006495)
3823	11: 92.89 0.000889 4.49 0.002985 ( 0.005703 0.016652 0.051725)
3824	12: 114.95 0.000305 1.54 0.000829 (-0.016180 -0.015873 -0.017743)
3825	13: 163.97 0.001021 5.16 0.001943 ( 0.018817 0.034524 -0.019915)
3826	14: 170.99 0.000208 1.05 0.000380 (-0.011540 -0.015691 0.001062)
3827	15: 209.49 0.000238 1.20 0.000354 ( 0.000520 -0.018770 -0.001232)
3828	16: 237.43 0.000513 2.59 0.000675 (-0.013309 0.006591 0.021311)
3829	17: 268.26 0.000743 3.76 0.000864 (-0.011846 -0.019249 0.018804)
3830	18: 291.85 0.001073 5.43 0.001148 (-0.026813 -0.019699 -0.006390)
3831	19: 302.07 0.000932 4.71 0.000962 ( 0.012715 -0.020809 -0.019178)
3832	20: 361.66 0.000584 2.95 0.000504 (-0.015793 -0.003339 0.015607)
3833	21: 407.31 0.001870 9.45 0.001433 ( 0.009260 -0.028139 -0.023561)
3834	22: 420.79 0.002487 12.57 0.001845 (-0.019972 -0.036460 0.010792)
3835	23: 441.70 0.040238 203.35 0.028428 ( 0.045339 0.114585 0.115079)
3836	24: 452.02 0.010306 52.08 0.007115 ( 0.013409 0.071987 0.041869)
3837	25: 485.09 0.018104 91.49 0.011647 (-0.010272 0.080640 0.070980)
3838	26: 504.15 0.000701 3.54 0.000434 ( 0.006991 0.018327 0.007000)
3839	27: 541.39 0.000348 1.76 0.000201 ( 0.007127 -0.011504 0.004194)
3840	28: 542.93 0.000500 2.53 0.000287 (-0.008294 -0.011344 -0.009474)
3841	29: 554.66 0.000634 3.20 0.000357 ( 0.008186 -0.002280 -0.016866)
3842	30: 565.11 0.000756 3.82 0.000418 (-0.006301 0.017493 0.008479)
3843	31: 603.40 0.002710 13.70 0.001402 (-0.003126 0.032911 0.017574)
3844	32: 622.39 0.000656 3.31 0.000329 ( 0.013553 0.009252 0.007716)
3845	33: 661.20 0.003423 17.30 0.001615 (-0.032705 0.000452 0.023358)
3846	34: 670.88 0.001097 5.54 0.000510 (-0.000344 -0.006887 -0.021512)
3847	35: 706.89 0.001791 9.05 0.000791 ( 0.027545 0.000976 -0.005584)
3848	36: 740.59 0.000675 3.41 0.000285 ( 0.011492 0.002452 0.012103)
3849	37: 758.63 0.010734 54.24 0.004415 ( 0.025107 0.013833 -0.059947)
3850	38: 787.12 0.005178 26.17 0.002053 (-0.041994 -0.006768 0.015604)
3851	39: 791.29 0.024771 125.18 0.009769 (-0.052488 -0.010256 0.083120)
3852	40: 819.14 0.012731 64.34 0.004850 ( 0.043198 0.020677 0.050560)
3853	41: 846.73 0.001984 10.03 0.000731 (-0.014505 0.006105 0.021992)
3854	42: 854.77 0.006027 30.46 0.002200 (-0.032088 -0.002087 0.034151)
3855	43: 895.94 0.000889 4.49 0.000310 ( 0.013404 -0.009345 -0.006526)
3856	44: 919.01 0.002069 10.45 0.000702 (-0.011064 0.021783 -0.010273)
3857	45: 922.67 0.002007 10.14 0.000679 ( 0.013150 -0.019941 0.010397)
3858	46: 956.77 0.000099 0.50 0.000032 ( 0.001268 -0.005494 -0.000736)
3859	47: 965.50 0.002343 11.84 0.000757 (-0.003554 -0.024440 -0.012135)
3860	48: 986.55 0.000495 2.50 0.000156 ( 0.006578 -0.004540 -0.009622)
3861	49: 1017.04 0.000201 1.01 0.000062 ( 0.002982 0.000532 0.007238)
3862	50: 1019.32 0.000028 0.14 0.000008 ( 0.001929 -0.002129 -0.000486)
3863	51: 1070.35 0.003286 16.61 0.000958 ( 0.021841 0.019008 0.010946)
3864	52: 1094.27 0.004985 25.19 0.001422 ( 0.013764 -0.034422 0.006882)
3865	53: 1110.38 0.002563 12.95 0.000720 ( 0.014373 -0.022586 0.001925)
3866	54: 1122.27 0.000915 4.62 0.000254 (-0.000094 -0.006560 0.014538)
3867	55: 1176.48 0.001317 6.66 0.000349 ( 0.017168 -0.003922 -0.006267)
3868	56: 1180.23 0.003070 15.51 0.000812 ( 0.004167 0.023985 -0.014798)
3869	57: 1190.18 0.001429 7.22 0.000375 (-0.002590 0.017724 -0.007345)
3870	58: 1191.58 0.000324 1.64 0.000085 (-0.008748 0.002864 -0.000434)
3871	59: 1229.29 0.002906 14.69 0.000738 ( 0.021947 0.008271 -0.013701)
3872	60: 1263.66 0.001851 9.35 0.000457 (-0.021206 0.002468 -0.001162)
3873	61: 1271.81 0.004914 24.83 0.001206 ( 0.006094 -0.033602 0.006283)
3874	62: 1280.16 0.003514 17.76 0.000857 (-0.005498 -0.022291 0.018151)
3875	63: 1314.71 0.001602 8.10 0.000380 (-0.000032 -0.017845 0.007865)
3876	64: 1323.06 0.001468 7.42 0.000346 ( 0.018309 -0.003117 -0.001168)
3877	65: 1342.30 0.006937 35.05 0.001613 (-0.022164 0.022965 -0.024373)
3878	66: 1381.83 0.019010 96.07 0.004293 ( 0.008997 0.062231 0.018424)
3879	67: 1401.40 0.081357 411.15 0.018117 ( 0.035204 0.075873 -0.105454)
3880	68: 1463.97 0.014115 71.33 0.003009 (-0.037799 -0.010063 0.038454)
3881	69: 1487.32 0.002658 13.43 0.000558 ( 0.022843 -0.002138 0.005590)
3882	70: 1493.26 0.003614 18.26 0.000755 ( 0.003682 0.022420 0.015461)
3883	71: 1503.93 0.053926 272.52 0.011190 (-0.023968 0.102417 -0.011224)
3884	72: 1525.38 0.047950 242.32 0.009810 ( 0.025666 0.095386 0.007247)
3885	73: 1575.43 0.036111 182.49 0.007153 ( 0.026727 0.079760 -0.008773)
3886	74: 1598.08 0.008099 40.93 0.001581 ( 0.015279 0.036332 -0.005295)
3887	75: 1605.38 0.010156 51.33 0.001974 (-0.012352 0.039767 0.015502)
3888	76: 1632.53 0.043282 218.73 0.008273 ( 0.016627 0.088436 0.013269)
3889	77: 1662.11 0.044722 226.01 0.008397 ( 0.011576 -0.090860 -0.002638)
3890	78: 1772.44 0.132920 671.72 0.023402 ( 0.122286 -0.090185 0.017758)
3891	79: 3044.67 0.002418 12.22 0.000248 ( 0.012228 -0.001643 0.009776)
3892	80: 3081.77 0.000812 4.11 0.000082 (-0.003865 -0.007834 0.002440)
3893	81: 3121.10 0.000093 0.47 0.000009 ( 0.002318 -0.001660 0.001079)
3894	82: 3130.16 0.001745 8.82 0.000174 ( 0.010800 0.003673 0.006619)
3895	83: 3130.99 0.000094 0.47 0.000009 (-0.001685 0.002355 -0.000974)
3896	84: 3137.44 0.004963 25.08 0.000494 (-0.002121 0.022060 -0.001571)
3897	85: 3139.93 0.000245 1.24 0.000024 ( 0.003909 0.000935 -0.002856)
3898	86: 3147.04 0.002395 12.10 0.000238 ( 0.012950 0.005438 0.006343)
3899	87: 3149.60 0.000737 3.73 0.000073 (-0.002182 0.008256 -0.000347)
3900	88: 3514.01 0.008290 41.90 0.000736 (-0.026619 -0.002667 -0.004531)
3901	89: 3642.39 0.056225 284.14 0.004817 ( 0.058596 -0.037154 0.001778)
3902
3903	* The epsilon (eps) is given for a Dirac delta lineshape.
3904	** The dipole moment derivative (T) already includes vibrational overlap.
3905
3906	The first frequency considered to be a vibration is 8
3907	The total number of vibrations considered is 82
3908
3909
3910	--------------------------
3911	THERMOCHEMISTRY AT 298.15K
3912	--------------------------
3913
3914	Temperature ... 298.15 K
3915	Pressure ... 1.00 atm
3916	Total Mass ... 296.15 AMU
3917	Quasi RRHO ... True
3918	Cut-Off Frequency ... 1.00 cm^-1
3919
3920	Throughout the following assumptions are being made:
3921	(1) The electronic state is orbitally nondegenerate
3922	(2) There are no thermally accessible electronically excited states
3923	(3) Hindered rotations indicated by low frequency modes are not
3924	treated as such but are treated as vibrations and this may
3925	cause some error
3926	(4) All equations used are the standard statistical mechanics
3927	equations for an ideal gas
3928	(5) All vibrations are strictly harmonic
3929
3930	freq. 33.21 E(vib) ... 0.55
3931	freq. 56.25 E(vib) ... 0.52
3932	freq. 69.66 E(vib) ... 0.50
3933	freq. 92.89 E(vib) ... 0.47
3934	freq. 114.95 E(vib) ... 0.44
3935	freq. 163.97 E(vib) ... 0.39
3936	freq. 170.99 E(vib) ... 0.38
3937	freq. 209.49 E(vib) ... 0.34
3938	freq. 237.43 E(vib) ... 0.32
3939	freq. 268.26 E(vib) ... 0.29
3940	freq. 291.85 E(vib) ... 0.27
3941	freq. 302.07 E(vib) ... 0.26
3942	freq. 361.66 E(vib) ... 0.22
3943	freq. 407.31 E(vib) ... 0.19
3944	freq. 420.79 E(vib) ... 0.18
3945	freq. 441.70 E(vib) ... 0.17
3946	freq. 452.02 E(vib) ... 0.16
3947	freq. 485.09 E(vib) ... 0.15
3948	freq. 504.15 E(vib) ... 0.14
3949	freq. 541.39 E(vib) ... 0.12
3950	freq. 542.93 E(vib) ... 0.12
3951	freq. 554.66 E(vib) ... 0.12
3952	freq. 565.11 E(vib) ... 0.11
3953	freq. 603.40 E(vib) ... 0.10
3954	freq. 622.39 E(vib) ... 0.09
3955	freq. 661.20 E(vib) ... 0.08
3956	freq. 670.88 E(vib) ... 0.08
3957	freq. 706.89 E(vib) ... 0.07
3958	freq. 740.59 E(vib) ... 0.06
3959	freq. 758.63 E(vib) ... 0.06
3960	freq. 787.12 E(vib) ... 0.05
3961	freq. 791.29 E(vib) ... 0.05
3962	freq. 819.14 E(vib) ... 0.05
3963	freq. 846.73 E(vib) ... 0.04
3964	freq. 854.77 E(vib) ... 0.04
3965	freq. 895.94 E(vib) ... 0.03
3966	freq. 919.01 E(vib) ... 0.03
3967	freq. 922.67 E(vib) ... 0.03
3968	freq. 956.77 E(vib) ... 0.03
3969	freq. 965.50 E(vib) ... 0.03
3970	freq. 986.55 E(vib) ... 0.02
3971	freq. 1017.04 E(vib) ... 0.02
3972	freq. 1019.32 E(vib) ... 0.02
3973	freq. 1070.35 E(vib) ... 0.02
3974	freq. 1094.27 E(vib) ... 0.02
3975	freq. 1110.38 E(vib) ... 0.02
3976	freq. 1122.27 E(vib) ... 0.01
3977	freq. 1176.48 E(vib) ... 0.01
3978	freq. 1180.23 E(vib) ... 0.01
3979	freq. 1190.18 E(vib) ... 0.01
3980	freq. 1191.58 E(vib) ... 0.01
3981	freq. 1229.29 E(vib) ... 0.01
3982	freq. 1263.66 E(vib) ... 0.01
3983	freq. 1271.81 E(vib) ... 0.01
3984	freq. 1280.16 E(vib) ... 0.01
3985	freq. 1314.71 E(vib) ... 0.01
3986	freq. 1323.06 E(vib) ... 0.01
3987	freq. 1342.30 E(vib) ... 0.01
3988	freq. 1381.83 E(vib) ... 0.01
3989	freq. 1401.40 E(vib) ... 0.00
3990	freq. 1463.97 E(vib) ... 0.00
3991	freq. 1487.32 E(vib) ... 0.00
3992	freq. 1493.26 E(vib) ... 0.00
3993	freq. 1503.93 E(vib) ... 0.00
3994	freq. 1525.38 E(vib) ... 0.00
3995	freq. 1575.43 E(vib) ... 0.00
3996	freq. 1598.08 E(vib) ... 0.00
3997	freq. 1605.38 E(vib) ... 0.00
3998	freq. 1632.53 E(vib) ... 0.00
3999	freq. 1662.11 E(vib) ... 0.00
4000	freq. 1772.44 E(vib) ... 0.00
4001	freq. 3044.67 E(vib) ... 0.00
4002	freq. 3081.77 E(vib) ... 0.00
4003	freq. 3121.10 E(vib) ... 0.00
4004	freq. 3130.16 E(vib) ... 0.00
4005	freq. 3130.99 E(vib) ... 0.00
4006	freq. 3137.44 E(vib) ... 0.00
4007	freq. 3139.93 E(vib) ... 0.00
4008	freq. 3147.04 E(vib) ... 0.00
4009	freq. 3149.60 E(vib) ... 0.00
4010	freq. 3514.01 E(vib) ... 0.00
4011	freq. 3642.39 E(vib) ... 0.00
4012
4013	------------
4014	INNER ENERGY
4015	------------
4016
4017	The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans)
4018	E(el) - is the total energy from the electronic structure calculation
4019	= E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc)
4020	E(ZPE) - the the zero temperature vibrational energy from the frequency calculation
4021	E(vib) - the the finite temperature correction to E(ZPE) due to population
4022	of excited vibrational states
4023	E(rot) - is the rotational thermal energy
4024	E(trans)- is the translational thermal energy
4025
4026	Summary of contributions to the inner energy U:
4027	Electronic energy ... -1665.58101808 Eh
4028	Zero point energy ... 0.22174901 Eh 139.15 kcal/mol
4029	Thermal vibrational correction ... 0.01209975 Eh 7.59 kcal/mol
4030	Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol
4031	Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol
4032	-----------------------------------------------------------------------
4033	Total thermal energy -1665.34433678 Eh
4034
4035
4036	Summary of corrections to the electronic energy:
4037	(perhaps to be used in another calculation)
4038	Total thermal correction 0.01493229 Eh 9.37 kcal/mol
4039	Non-thermal (ZPE) correction 0.22174901 Eh 139.15 kcal/mol
4040	-----------------------------------------------------------------------
4041	Total correction 0.23668130 Eh 148.52 kcal/mol
4042
4043
4044	--------
4045	ENTHALPY
4046	--------
4047
4048	The enthalpy is H = U + kB*T
4049	kB is Boltzmann's constant
4050	Total thermal energy ... -1665.34433678 Eh
4051	Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol
4052	-----------------------------------------------------------------------
4053	Total Enthalpy ... -1665.34339257 Eh
4054
4055
4056	Note: Only C1 symmetry has been detected, increase convergence thresholds
4057	if your molecule has a higher symmetry. Symmetry factor of 1.0 is
4058	used for the rotational entropy correction.
4059
4060
4061	Note: Rotational entropy computed according to Herzberg
4062	Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945
4063	Point Group: C1, Symmetry Number: 1
4064	Rotational constants in cm-1: 0.014294 0.008306 0.006075
4065
4066	Vibrational entropy computed according to the QRRHO of S. Grimme
4067	Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1
4068
4069
4070	-------
4071	ENTROPY
4072	-------
4073
4074	The entropy contributions are TS = T(S(el)+S(vib)+S(rot)+S(trans))
4075	S(el) - electronic entropy
4076	S(vib) - vibrational entropy
4077	S(rot) - rotational entropy
4078	S(trans)- translational entropy
4079	The entropies will be listed as multiplied by the temperature to get
4080	units of energy
4081
4082	Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol
4083	Vibrational entropy ... 0.02064808 Eh 12.96 kcal/mol
4084	Rotational entropy ... 0.01618721 Eh 10.16 kcal/mol
4085	Translational entropy ... 0.02040890 Eh 12.81 kcal/mol
4086	-----------------------------------------------------------------------
4087	Final entropy term ... 0.05724418 Eh 35.92 kcal/mol
4088
4089	In case the symmetry of your molecule has not been determined correctly
4090	or in case you have a reason to use a different symmetry number we print
4091	out the resulting rotational entropy values for sn=1,12:
4092
4093	non-linear molecules -----------------------------------
4094	\| sn= 1 \| S(rot)= 0.01618721 Eh 10.16 kcal/mol\|
4095	\| sn= 2 \| S(rot)= 0.01553275 Eh 9.75 kcal/mol\|
4096	\| sn= 3 \| S(rot)= 0.01514992 Eh 9.51 kcal/mol\|
4097	\| sn= 4 \| S(rot)= 0.01487829 Eh 9.34 kcal/mol\|
4098	\| sn= 5 \| S(rot)= 0.01466761 Eh 9.20 kcal/mol\|
4099	\| sn= 6 \| S(rot)= 0.01449546 Eh 9.10 kcal/mol\|
4100	\| sn= 7 \| S(rot)= 0.01434992 Eh 9.00 kcal/mol\|
4101	\| sn= 8 \| S(rot)= 0.01422384 Eh 8.93 kcal/mol\|
4102	\| sn= 9 \| S(rot)= 0.01411263 Eh 8.86 kcal/mol\|
4103	\| sn=10 \| S(rot)= 0.01401315 Eh 8.79 kcal/mol\|
4104	\| sn=11 \| S(rot)= 0.01392316 Eh 8.74 kcal/mol\|
4105	\| sn=12 \| S(rot)= 0.01384101 Eh 8.69 kcal/mol\|
4106	linear molecules ---------------------------------------
4107	\| Dinfh \| S(rot)= 0.01014445 Eh 6.37 kcal/mol\|
4108	\| Cinfv \| S(rot)= 0.01079891 Eh 6.78 kcal/mol\|
4109	--------------------------------------------------------
4110
4111
4112	-------------------
4113	GIBBS FREE ENERGY
4114	-------------------
4115
4116	The Gibbs free energy is G = H - T*S
4117
4118	Total enthalpy ... -1665.34339257 Eh
4119	Total entropy correction ... -0.05724418 Eh -35.92 kcal/mol
4120	-----------------------------------------------------------------------
4121	Final Gibbs free energy ... -1665.40063675 Eh
4122
4123	For completeness - the Gibbs free energy minus the electronic energy
4124	G-E(el) ... 0.18038133 Eh 113.19 kcal/mol
4125
4126	------------------------
4127	VCD SPECTRUM CALCULATION
4128	------------------------
4129
4130	Calculating the atomic axial tensor (analytic) ... done ( 1.184 sec)
4131
4132	---------------------------------
4133	Mode Freq VCD-Intensity
4134	(1/cm) (1E-44esu^2cm^2)
4135	---------------------------------
4136	8 33.2 20.54
4137	9 56.3 2.37
4138	10 69.7 -25.94
4139	11 92.9 17.14
4140	12 115.0 6.58
4141	13 164.0 3.50
4142	14 171.0 -11.32
4143	15 209.5 -16.31
4144	16 237.4 -8.92
4145	17 268.3 12.43
4146	18 291.8 8.56
4147	19 302.1 -5.71
4148	20 361.7 15.91
4149	21 407.3 50.03
4150	22 420.8 34.90
4151	23 441.7 -109.52
4152	24 452.0 -100.21
4153	25 485.1 -123.87
4154	26 504.1 6.55
4155	27 541.4 -1.19
4156	28 542.9 -2.55
4157	29 554.7 -20.52
4158	30 565.1 9.69
4159	31 603.4 -41.65
4160	32 622.4 4.12
4161	33 661.2 -72.39
4162	34 670.9 -30.89
4163	35 706.9 30.63
4164	36 740.6 10.56
4165	37 758.6 -114.22
4166	38 787.1 -75.75
4167	39 791.3 70.85
4168	40 819.1 46.10
4169	41 846.7 -1.09
4170	42 854.8 26.52
4171	43 895.9 -3.34
4172	44 919.0 -4.47
4173	45 922.7 -4.81
4174	46 956.8 -6.35
4175	47 965.5 1.17
4176	48 986.6 2.76
4177	49 1017.0 1.06
4178	50 1019.3 0.31
4179	51 1070.4 -13.44
4180	52 1094.3 0.52
4181	53 1110.4 0.41
4182	54 1122.3 -10.36
4183	55 1176.5 0.55
4184	56 1180.2 -30.52
4185	57 1190.2 7.37
4186	58 1191.6 -2.49
4187	59 1229.3 -11.53
4188	60 1263.7 -10.88
4189	61 1271.8 -57.72
4190	62 1280.2 -5.55
4191	63 1314.7 42.60
4192	64 1323.1 -23.74
4193	65 1342.3 15.07
4194	66 1381.8 -114.72
4195	67 1401.4 -102.30
4196	68 1464.0 28.25
4197	69 1487.3 -87.65
4198	70 1493.3 -4.62
4199	71 1503.9 -65.58
4200	72 1525.4 -69.49
4201	73 1575.4 -99.55
4202	74 1598.1 -23.89
4203	75 1605.4 77.61
4204	76 1632.5 39.95
4205	77 1662.1 69.76
4206	78 1772.4 -69.58
4207	79 3044.7 5.82
4208	80 3081.8 -3.86
4209	81 3121.1 0.15
4210	82 3130.2 -2.19
4211	83 3131.0 0.14
4212	84 3137.4 3.94
4213	85 3139.9 -0.02
4214	86 3147.0 1.68
4215	87 3149.6 0.15
4216	88 3514.0 3.56
4217	89 3642.4 -17.44
4218
4219	Maximum memory used throughout the entire PROP-calculation: 414.8 MB
4220
4221	--------------------------------
4222	SUGGESTED CITATIONS FOR THIS RUN
4223	--------------------------------
4224
4225	Below you find a list of papers that are relevant to this ORCA run
4226	We neither can nor want to force you to cite these papers, but we appreciate if you do
4227	You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
4228	The only thing we kindly ask in return is that you cite our papers,
4229	We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
4230
4231	Please note that relegating all ORCA citations to the supporting information does not help us.
4232	SI sections are not indexed - citations you put there will not count into any citation statistics
4233	But we need these citations in order to attract the funding resources that allow us to do what we are doing
4234
4235	Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
4236
4237	In addition to the list printed below, the program has created the file diclofenac.bibtex that contains the list in bibtex format
4238	You can import this file easily into all common literature databanks and citation aid programs
4239
4240
4241	List of essential papers. We consider these as the minimum necessary citations
4242
4243	1. Neese,F.
4244	Software update: the ORCA program system, version 5.0
4245	WIRES Comput. Molec. Sci., 2022 12(1)e1606
4246	doi.org/10.1002/wcms.1606
4247
4248	List of papers to cite with high priority. The work reported in these papers was absolutely
4249	necessary for this run to complete.
4250	Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
4251	Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
4252	Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
4253
4254	1. Neese,F.
4255	An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
4256	J. Comp. Chem., 2003 24(14)1740-1747
4257	doi.org/10.1002/jcc.10318
4258	2. Neese,F.; Wennmohs,F.; Hansen,A.; Becker,U.
4259	Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange
4260	Chem. Phys., 2009 356(1-3)98-109
4261	doi.org/10.1016/j.chemphys.2008.10.036
4262	3. Bykov,D.; Petrenko,T.; Izsak,R.; Kossmann,S.; Becker,U.; Valeev,E.; Neese,F.
4263	Efficient implementation of the analytic second derivatives of Hartree-Fock and hybrid DFT energies: a detailed analysis of different approximations
4264	Molec. Phys., 2015 113 1961-1977
4265	doi.org/10.1080/00268976.2015.1025114
4266	4. Garcia-Rates,M.; Neese,F.
4267	Efficient implementation of the analytical second derivatives of hartree-fock and hybrid DFT energies within the framework of the conductor-like polarizable continuum model
4268	J. Comput. Chem., 2019 40 1816-1828
4269	doi.org/10.1002/jcc.25833
4270	5. Garcia-Rates,M.; Neese,F.
4271	Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme
4272	J. Comput. Chem., 2020 41 922-939
4273	doi.org/10.1002/jcc.26139
4274	6. Helmich-Paris,B.; de Souza,B.; Neese,F.; IzsÃ¡k,R.
4275	An improved chain of spheres for exchange algorithm
4276	J. Chem. Phys., 2021 155 104109
4277	doi.org/doi: 10.1063/5.0058766.
4278	7. Neese,F.
4279	The SHARK Integral Generation and Digestion System
4280	J. Comp. Chem., 2022 1-16
4281	doi.org/10.1002/jcc.26942
4282	8. Caldeweyher,E.; Bannwarth,C.; Grimme,S.
4283	Extension of the D3 dispersion coefficient model
4284	J. Chem. Phys., 2017 147 034112-XXXX
4285	doi.org/10.1063/1.4993215
4286	9. Caldeweyher,E.; Ehlert,S.; Hansen,A.; Neugebauer,H.; Spicher,S.; Bannwarth,C.; Grimme,S.
4287	A generally applicable atomic-charge dependent London dispersion correction
4288	J. Chem. Phys., 2019 150 154122-XXXX
4289	doi.org/10.1063/1.5090222
4290	10. Caldeweyher,E.; Mewes,J.; Ehlert,S.; Grimme,S.
4291	Extension and evaluation of the D4 London-dispersion model for periodic systems
4292	Phys. Chem. Chem. Phys., 2020 22(16)8499-8512
4293	doi.org/10.1039/D0CP00502A
4294
4295	List of suggested additional citations. These are papers that are important in the 'surrounding' of
4296	of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
4297
4298	1. Izsak,R.; Neese,F.
4299	An overlap fitted chain of spheres exchange method
4300	J. Chem. Phys., 2011 135 144105
4301	doi.org/10.1063/1.3646921
4302	2. Izsak,R.; Hansen,A.; Neese,F.
4303	The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term
4304	Molec. Phys., 2012 110 2413-2417
4305	doi.org/10.1080/00268976.2012.687466
4306	3. Neese,F.
4307	The ORCA program system
4308	WIRES Comput. Molec. Sci., 2012 2(1)73-78
4309	doi.org/10.1002/wcms.81
4310	4. Izsak,R.; Neese,F.; Klopper,W.
4311	Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space
4312	J. Chem. Phys., 2013 139
4313	doi.org/10.1063/1.4819264
4314	5. Neese,F.
4315	Software update: the ORCA program system, version 4.0
4316	WIRES Comput. Molec. Sci., 2018 8(1)1-6
4317	doi.org/10.1002/wcms.1327
4318	6. Neese,F.; Wennmohs,F.; Becker,U.; Riplinger,C.
4319	The ORCA quantum chemistry program package
4320	J. Chem. Phys., 2020 152 Art. No. L224108
4321	doi.org/10.1063/5.0004608
4322
4323	List of optional additional citations
4324
4325	1. Neese,F.
4326	Approximate second-order SCF convergence for spin unrestricted wavefunctions
4327	Chem. Phys. Lett., 2000 325(1-3)93-98
4328	doi.org/10.1016/s0009-2614(00)00662-x
4329
4330	Timings for individual modules:
4331
4332	Sum of individual times ... 10785.973 sec (= 179.766 min)
4333	Startup calculation ... 8.907 sec (= 0.148 min) 0.1 %
4334	SCF iterations ... 594.616 sec (= 9.910 min) 5.5 %
4335	Property integrals ... 3553.106 sec (= 59.218 min) 32.9 %
4336	SCF Response ... 2894.444 sec (= 48.241 min) 26.8 %
4337	Property calculations ... 3734.900 sec (= 62.248 min) 34.6 %
4338	**ORCA TERMINATED NORMALLY**
4339	TOTAL RUN TIME: 0 days 2 hours 59 minutes 46 seconds 343 msec

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