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Ticket #17381: Toluene.out

File Toluene.out, 141.0 KB (added by t.swift@…, 6 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	# Directorship and core code : Frank Neese #
38	# Max Planck Institute fuer Kohlenforschung #
39	# Kaiser Wilhelm Platz 1 #
40	# D-45470 Muelheim/Ruhr #
41	# Germany #
42	# #
43	# All rights reserved #
44	# -***- #
45	#######################################################
46
47
48	Program Version 5.0.4 - RELEASE -
49
50
51	With contributions from (in alphabetic order):
52	Daniel Aravena : Magnetic Suceptibility
53	Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
54	Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
55	Ute Becker : Parallelization
56	Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
57	Martin Brehm : Molecular dynamics
58	Dmytro Bykov : SCF Hessian
59	Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
60	Dipayan Datta : RHF DLPNO-CCSD density
61	Achintya Kumar Dutta : EOM-CC, STEOM-CC
62	Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
63	Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme
64	Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
65	Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
66	Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals
67	Lee Huntington : MR-EOM, pCC
68	Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
69	Marcus Kettner : VPT2
70	Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K
71	Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
72	Martin Krupicka : Initial AUTO-CI
73	Lucas Lang : DCDCAS
74	Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
75	Dagmar Lenk : GEPOL surface, SMD
76	Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization
77	Dimitrios Manganas : Further ROCIS development; embedding schemes
78	Dimitrios Pantazis : SARC Basis sets
79	Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
80	Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
81	Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
82	Christoph Reimann : Effective Core Potentials
83	Marius Retegan : Local ZFS, SOC
84	Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
85	Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB
86	Michael Roemelt : Original ROCIS implementation
87	Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
88	Barbara Sandhoefer : DKH picture change effects
89	Avijit Sen : IP-ROCIS
90	Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
91	Bernardo de Souza : ESD, SOC TD-DFT
92	Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response
93	Willem Van den Heuvel : Paramagnetic NMR
94	Boris Wezisla : Elementary symmetry handling
95	Frank Wennmohs : Technical directorship
96
97
98	We gratefully acknowledge several colleagues who have allowed us to
99	interface, adapt or use parts of their codes:
100	Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization,
101	C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF
102	Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
103	Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
104	Ulf Ekstrom : XCFun DFT Library
105	Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
106	Jiri Pittner, Ondrej Demel : Mk-CCSD
107	Frank Weinhold : gennbo (NPA and NBO analysis)
108	Christopher J. Cramer and Donald G. Truhlar : smd solvation model
109	Lars Goerigk : TD-DFT with DH, B97 family of functionals
110	V. Asgeirsson, H. Jonsson : NEB implementation
111	FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT
112	MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM,
113	LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT,
114	nearIR, NL-DFT gradient (VV10), updates on ESD,
115	ML-optimized integration grids
116	S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
117	Liviu Ungur et al : ANISO software
118
119
120	Your calculation uses the libint2 library for the computation of 2-el integrals
121	For citations please refer to: http://libint.valeyev.net
122
123	Your ORCA version has been built with support for libXC version: 5.1.0
124	For citations please refer to: https://tddft.org/programs/libxc/
125
126	This ORCA versions uses:
127	CBLAS interface : Fast vector & matrix operations
128	LAPACKE interface : Fast linear algebra routines
129	SCALAPACK package : Parallel linear algebra routines
130	Shared memory : Shared parallel matrices
131	BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED
132	Core in use : SkylakeX
133	Copyright (c) 2011-2014, The OpenBLAS Project
134
135
136
137	Warning: The global flag for chemical shieldings has been found
138	but shieldings for certain elements have also been explicitly requested in the EPRNMR block
139	==>> only the requested shieldings will be calculated
140
141	================================================================================
142
143	----- Orbital basis set information -----
144	Your calculation utilizes the basis: pcSseg-2
145	F. Jensen, J. Chem. Theory Comput. 11, 132 (2015).
146
147	----- AuxJ basis set information -----
148	Your calculation utilizes the AutoAux generation procedure.
149	G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
150
151	----- AuxC basis set information -----
152	Your calculation utilizes the AutoAux generation procedure.
153	G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
154
155	----- AuxJK basis set information -----
156	Your calculation utilizes the AutoAux generation procedure.
157	G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
158
159	================================================================================
160	WARNINGS
161	Please study these warnings very carefully!
162	================================================================================
163
164
165	INFO : the flag for use of the SHARK integral package has been found!
166
167	================================================================================
168	INPUT FILE
169	================================================================================
170	NAME = /storage/tswift/o5/Toluene.inp
171	\| 1> !B3LYP PCSSEG-2 AUTOAUX NMR CPCM(CHLOROFORM)
172	\| 2>
173	\| 3> * xyz 0 1
174	\| 4> H -1.36375 -2.14710 -0.00000
175	\| 5> C -0.81841 -1.20707 -0.00000
176	\| 6> C 0.57773 -1.21178 0.00000
177	\| 7> H 1.10440 -2.16317 0.00000
178	\| 8> C 1.29013 -0.00662 0.00000
179	\| 9> C 2.78990 0.00393 0.00000
180	\| 10> C 0.58296 1.20255 0.00000
181	\| 11> H 1.11797 2.14948 0.00000
182	\| 12> C -0.81284 1.20580 -0.00000
183	\| 13> H -1.35324 2.14861 -0.00000
184	\| 14> C -1.51325 0.00108 -0.00000
185	\| 15> H -2.59986 0.00360 -0.00000
186	\| 16> H 3.19906 -1.01171 -0.00000
187	\| 17> H 3.16332 0.51620 0.89251
188	\| 18> H 3.16332 0.51620 -0.89251
189	\| 19> *
190	\| 20>
191	\| 21>
192	\| 22> %EPRNMR
193	\| 23> NUCLEI = ALL H {SHIFT, SSALL}
194	\| 24> ENDD **END OF INPUT**
195	================================================================================
196
197	****************************
198	* Single Point Calculation *
199	****************************
200
201	---------------------------------
202	CARTESIAN COORDINATES (ANGSTROEM)
203	---------------------------------
204	H -1.363750 -2.147100 -0.000000
205	C -0.818410 -1.207070 -0.000000
206	C 0.577730 -1.211780 0.000000
207	H 1.104400 -2.163170 0.000000
208	C 1.290130 -0.006620 0.000000
209	C 2.789900 0.003930 0.000000
210	C 0.582960 1.202550 0.000000
211	H 1.117970 2.149480 0.000000
212	C -0.812840 1.205800 -0.000000
213	H -1.353240 2.148610 -0.000000
214	C -1.513250 0.001080 -0.000000
215	H -2.599860 0.003600 -0.000000
216	H 3.199060 -1.011710 -0.000000
217	H 3.163320 0.516200 0.892510
218	H 3.163320 0.516200 -0.892510
219
220	----------------------------
221	CARTESIAN COORDINATES (A.U.)
222	----------------------------
223	NO LB ZA FRAG MASS X Y Z
224	0 H 1.0000 0 1.008 -2.577114 -4.057431 -0.000000
225	1 C 6.0000 0 12.011 -1.546571 -2.281032 -0.000000
226	2 C 6.0000 0 12.011 1.091751 -2.289932 0.000000
227	3 H 1.0000 0 1.008 2.087014 -4.087799 0.000000
228	4 C 6.0000 0 12.011 2.437992 -0.012510 0.000000
229	5 C 6.0000 0 12.011 5.272147 0.007427 0.000000
230	6 C 6.0000 0 12.011 1.101635 2.272490 0.000000
231	7 H 1.0000 0 1.008 2.112657 4.061929 0.000000
232	8 C 6.0000 0 12.011 -1.536045 2.278632 -0.000000
233	9 H 1.0000 0 1.008 -2.557253 4.060284 -0.000000
234	10 C 6.0000 0 12.011 -2.859628 0.002041 -0.000000
235	11 H 1.0000 0 1.008 -4.913023 0.006803 -0.000000
236	12 H 1.0000 0 1.008 6.045347 -1.911855 -0.000000
237	13 H 1.0000 0 1.008 5.977808 0.975477 1.686599
238	14 H 1.0000 0 1.008 5.977808 0.975477 -1.686599
239
240	--------------------------------
241	INTERNAL COORDINATES (ANGSTROEM)
242	--------------------------------
243	H 0 0 0 0.000000000000 0.00000000 0.00000000
244	C 1 0 0 1.086762217093 0.00000000 0.00000000
245	C 2 1 0 1.396147944775 119.92603285 0.00000000
246	H 3 2 1 1.087439295317 119.16130618 0.00000000
247	C 3 2 1 1.399972994597 120.39509629 180.00000085
248	C 5 3 2 1.499807106064 120.99142333 180.00000000
249	C 5 3 2 1.400778889690 119.09084314 0.00000000
250	H 7 5 3 1.087617637316 120.21303270 180.00000121
251	C 7 5 3 1.395803783667 120.45417704 0.00000000
252	H 9 7 5 1.086702745050 119.95388784 180.00000000
253	C 9 7 5 1.393529492512 120.03980614 0.00000000
254	H 11 9 7 1.086612922112 120.04033752 180.00000085
255	H 6 5 3 1.094959595236 111.53946284 0.00000000
256	H 6 5 3 1.094731542160 110.14454096 240.27327525
257	H 6 5 3 1.094731542160 110.14454096 119.72672475
258
259	---------------------------
260	INTERNAL COORDINATES (A.U.)
261	---------------------------
262	H 0 0 0 0.000000000000 0.00000000 0.00000000
263	C 1 0 0 2.053682962998 0.00000000 0.00000000
264	C 2 1 0 2.638337258062 119.92603285 0.00000000
265	H 3 2 1 2.054962455414 119.16130618 0.00000000
266	C 3 2 1 2.645565554673 120.39509629 180.00000085
267	C 5 3 2 2.834224684170 120.99142333 180.00000000
268	C 5 3 2 2.647088475692 119.09084314 0.00000000
269	H 7 5 3 2.055299472949 120.21303270 180.00000121
270	C 7 5 3 2.637686887822 120.45417704 0.00000000
271	H 9 7 5 2.053570577126 119.95388784 180.00000000
272	C 9 7 5 2.633389100389 120.03980614 0.00000000
273	H 11 9 7 2.053400836371 120.04033752 180.00000085
274	H 6 5 3 2.069173762706 111.53946284 0.00000000
275	H 6 5 3 2.068742804848 110.14454096 240.27327525
276	H 6 5 3 2.068742804848 110.14454096 119.72672475
277
278	---------------------
279	BASIS SET INFORMATION
280	---------------------
281	There are 2 groups of distinct atoms
282
283	Group 1 Type H : 6s3p1d contracted to 3s2p1d pattern {411/21/1}
284	Group 2 Type C : 11s7p2d1f contracted to 4s5p2d1f pattern {7211/31111/11/1}
285
286	Atom 0H basis set group => 1
287	Atom 1C basis set group => 2
288	Atom 2C basis set group => 2
289	Atom 3H basis set group => 1
290	Atom 4C basis set group => 2
291	Atom 5C basis set group => 2
292	Atom 6C basis set group => 2
293	Atom 7H basis set group => 1
294	Atom 8C basis set group => 2
295	Atom 9H basis set group => 1
296	Atom 10C basis set group => 2
297	Atom 11H basis set group => 1
298	Atom 12H basis set group => 1
299	Atom 13H basis set group => 1
300	Atom 14H basis set group => 1
301	---------------------------------
302	AUXILIARY/J BASIS SET INFORMATION
303	---------------------------------
304	There are 2 groups of distinct atoms
305
306	Group 1 Type H : 12s4p3d2f contracted to 12s4p3d2f pattern {111111111111/1111/111/11}
307	Group 2 Type C : 15s13p12d5f5g contracted to 15s13p12d5f5g pattern {111111111111111/1111111111111/111111111111/11111/11111}
308
309	Atom 0H basis set group => 1
310	Atom 1C basis set group => 2
311	Atom 2C basis set group => 2
312	Atom 3H basis set group => 1
313	Atom 4C basis set group => 2
314	Atom 5C basis set group => 2
315	Atom 6C basis set group => 2
316	Atom 7H basis set group => 1
317	Atom 8C basis set group => 2
318	Atom 9H basis set group => 1
319	Atom 10C basis set group => 2
320	Atom 11H basis set group => 1
321	Atom 12H basis set group => 1
322	Atom 13H basis set group => 1
323	Atom 14H basis set group => 1
324	---------------------------------
325	AUXILIARY/C BASIS SET INFORMATION
326	---------------------------------
327	There are 2 groups of distinct atoms
328
329	Group 1 Type H : 12s4p3d2f contracted to 12s4p3d2f pattern {111111111111/1111/111/11}
330	Group 2 Type C : 15s13p12d5f5g contracted to 15s13p12d5f5g pattern {111111111111111/1111111111111/111111111111/11111/11111}
331
332	Atom 0H basis set group => 1
333	Atom 1C basis set group => 2
334	Atom 2C basis set group => 2
335	Atom 3H basis set group => 1
336	Atom 4C basis set group => 2
337	Atom 5C basis set group => 2
338	Atom 6C basis set group => 2
339	Atom 7H basis set group => 1
340	Atom 8C basis set group => 2
341	Atom 9H basis set group => 1
342	Atom 10C basis set group => 2
343	Atom 11H basis set group => 1
344	Atom 12H basis set group => 1
345	Atom 13H basis set group => 1
346	Atom 14H basis set group => 1
347	----------------------------------
348	AUXILIARY/JK BASIS SET INFORMATION
349	----------------------------------
350	There are 2 groups of distinct atoms
351
352	Group 1 Type H : 12s4p3d2f contracted to 12s4p3d2f pattern {111111111111/1111/111/11}
353	Group 2 Type C : 15s13p12d5f5g contracted to 15s13p12d5f5g pattern {111111111111111/1111111111111/111111111111/11111/11111}
354
355	Atom 0H basis set group => 1
356	Atom 1C basis set group => 2
357	Atom 2C basis set group => 2
358	Atom 3H basis set group => 1
359	Atom 4C basis set group => 2
360	Atom 5C basis set group => 2
361	Atom 6C basis set group => 2
362	Atom 7H basis set group => 1
363	Atom 8C basis set group => 2
364	Atom 9H basis set group => 1
365	Atom 10C basis set group => 2
366	Atom 11H basis set group => 1
367	Atom 12H basis set group => 1
368	Atom 13H basis set group => 1
369	Atom 14H basis set group => 1
370	------------------------------------------------------------------------------
371	ORCA GTO INTEGRAL CALCULATION
372	-- RI-GTO INTEGRALS CHOSEN --
373	------------------------------------------------------------------------------
374	------------------------------------------------------------------------------
375	___
376	/ \ - P O W E R E D B Y -
377	/ \
378	\| \| \| _ _ __ _____ __ __
379	\| \| \| \| \| \| \| / \ \| _ \ \| \| / \|
380	\ \/ \| \| \| \| / \ \| \| \| \| \| \| / /
381	/ \ \ \| \|__\| \| / /\ \ \| \|_\| \| \| \|/ /
382	\| \| \| \| __ \| / /__\ \ \| / \| \
383	\| \| \| \| \| \| \| \| __ \| \| \ \| \|\ \
384	\ / \| \| \| \| \| \| \| \| \| \|\ \ \| \| \ \
385	\___/ \|_\| \|_\| \|__\| \|__\| \|_\| \__\ \|__\| \__/
386
387	- O R C A' S B I G F R I E N D -
388	&
389	- I N T E G R A L F E E D E R -
390
391	v1 FN, 2020, v2 2021
392	------------------------------------------------------------------------------
393
394
395	Reading SHARK input file /storage/tswift/o5/Toluene.SHARKINP.tmp ... ok
396	----------------------
397	SHARK INTEGRAL PACKAGE
398	----------------------
399
400	Number of atoms ... 15
401	Number of basis functions ... 364
402	Number of shells ... 132
403	Maximum angular momentum ... 3
404	Integral batch strategy ... SHARK/LIBINT Hybrid
405	RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
406	Printlevel ... 1
407	Contraction scheme used ... SEGMENTED contraction
408	Coulomb Range Separation ... NOT USED
409	Exchange Range Separation ... NOT USED
410	Finite Nucleus Model ... NOT USED
411	Auxiliary Coulomb fitting basis ... AVAILABLE
412	# of basis functions in Aux-J ... 1782
413	# of shells in Aux-J ... 518
414	Maximum angular momentum in Aux-J ... 4
415	Auxiliary J/K fitting basis ... AVAILABLE
416	# of basis functions in Aux-JK ... 1782
417	# of shells in Aux-JK ... 518
418	Maximum angular momentum in Aux-JK ... 4
419	Auxiliary Correlation fitting basis ... AVAILABLE
420	# of basis functions in Aux-C ... 1782
421	# of shells in Aux-C ... 518
422	Maximum angular momentum in Aux-C ... 4
423	Auxiliary 'external' fitting basis ... NOT available
424	Integral threshold ... 1.000000e-10
425	Primitive cut-off ... 1.000000e-11
426	Primitive pair pre-selection threshold ... 1.000000e-11
427
428	Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 132
429	Organizing shell pair data ... done ( 0.1 sec)
430	Shell pair information
431	Total number of shell pairs ... 8778
432	Shell pairs after pre-screening ... 7980
433	Total number of primitive shell pairs ... 26109
434	Primitive shell pairs kept ... 17492
435	la=0 lb=0: 1317 shell pairs
436	la=1 lb=0: 2442 shell pairs
437	la=1 lb=1: 1134 shell pairs
438	la=2 lb=0: 1059 shell pairs
439	la=2 lb=1: 957 shell pairs
440	la=2 lb=2: 217 shell pairs
441	la=3 lb=0: 351 shell pairs
442	la=3 lb=1: 332 shell pairs
443	la=3 lb=2: 143 shell pairs
444	la=3 lb=3: 28 shell pairs
445
446	Calculating one electron integrals ... done ( 0.1 sec)
447	Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.3 sec)
448	Calculating RI/JK V-Matrix + Cholesky decomp... done ( 0.3 sec)
449	Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.3 sec)
450	Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 269.195960456535 Eh
451
452	SHARK setup successfully completed in 1.6 seconds
453
454	Maximum memory used throughout the entire GTOINT-calculation: 116.9 MB
455	-------------------------------------------------------------------------------
456	ORCA SCF
457	-------------------------------------------------------------------------------
458
459	------------
460	SCF SETTINGS
461	------------
462	Hamiltonian:
463	Density Functional Method .... DFT(GTOs)
464	Exchange Functional Exchange .... B88
465	X-Alpha parameter XAlpha .... 0.666667
466	Becke's b parameter XBeta .... 0.004200
467	Correlation Functional Correlation .... LYP
468	LDA part of GGA corr. LDAOpt .... VWN-5
469	Gradients option PostSCFGGA .... off
470	Hybrid DFT is turned on
471	Fraction HF Exchange ScalHFX .... 0.200000
472	Scaling of DF-GGA-X ScalDFX .... 0.720000
473	Scaling of DF-GGA-C ScalDFC .... 0.810000
474	Scaling of DF-LDA-C ScalLDAC .... 1.000000
475	Perturbative correction .... 0.000000
476	Density functional embedding theory .... OFF
477	NL short-range parameter .... 4.800000
478	RI-approximation to the Coulomb term is turned on
479	Number of AuxJ basis functions .... 1782
480	RIJ-COSX (HFX calculated with COS-X)).... on
481
482
483	General Settings:
484	Integral files IntName .... /storage/tswift/o5/Toluene
485	Hartree-Fock type HFTyp .... RHF
486	Total Charge Charge .... 0
487	Multiplicity Mult .... 1
488	Number of Electrons NEL .... 50
489	Basis Dimension Dim .... 364
490	Nuclear Repulsion ENuc .... 269.1959604565 Eh
491
492	Convergence Acceleration:
493	DIIS CNVDIIS .... on
494	Start iteration DIISMaxIt .... 12
495	Startup error DIISStart .... 0.200000
496	# of expansion vecs DIISMaxEq .... 5
497	Bias factor DIISBfac .... 1.050
498	Max. coefficient DIISMaxC .... 10.000
499	Trust-Rad. Augm. Hess. CNVTRAH .... auto
500	Auto Start mean grad. ratio tolernc. .... 1.125000
501	Auto Start start iteration .... 20
502	Auto Start num. interpolation iter. .... 10
503	Max. Number of Micro iterations .... 16
504	Max. Number of Macro iterations .... Maxiter - #DIIS iter
505	Number of Davidson start vectors .... 2
506	Converg. threshold I (grad. norm) .... 5.000e-05
507	Converg. threshold II (energy diff.) .... 1.000e-06
508	Grad. Scal. Fac. for Micro threshold .... 0.100
509	Minimum threshold for Micro iter. .... 0.010
510	NR start threshold (gradient norm) .... 0.001
511	Initial trust radius .... 0.400
512	Minimum AH scaling param. (alpha) .... 1.000
513	Maximum AH scaling param. (alpha) .... 1000.000
514	Orbital update algorithm .... Taylor
515	White noise on init. David. guess .... on
516	Maximum white noise .... 0.010
517	Quad. conv. algorithm .... NR
518	SOSCF CNVSOSCF .... on
519	Start iteration SOSCFMaxIt .... 150
520	Startup grad/error SOSCFStart .... 0.003300
521	Level Shifting CNVShift .... on
522	Level shift para. LevelShift .... 0.2500
523	Turn off err/grad. ShiftErr .... 0.0010
524	Zerner damping CNVZerner .... off
525	Static damping CNVDamp .... on
526	Fraction old density DampFac .... 0.7000
527	Max. Damping (<1) DampMax .... 0.9800
528	Min. Damping (>=0) DampMin .... 0.0000
529	Turn off err/grad. DampErr .... 0.1000
530	Fernandez-Rico CNVRico .... off
531
532	SCF Procedure:
533	Maximum # iterations MaxIter .... 125
534	SCF integral mode SCFMode .... Direct
535	Integral package .... SHARK and LIBINT hybrid scheme
536	Reset frequency DirectResetFreq .... 20
537	Integral Threshold Thresh .... 1.000e-10 Eh
538	Primitive CutOff TCut .... 1.000e-11 Eh
539
540	Convergence Tolerance:
541	Convergence Check Mode ConvCheckMode .... Total+1el-Energy
542	Convergence forced ConvForced .... 0
543	Energy Change TolE .... 1.000e-06 Eh
544	1-El. energy change .... 1.000e-03 Eh
545	Orbital Gradient TolG .... 5.000e-05
546	Orbital Rotation angle TolX .... 5.000e-05
547	DIIS Error TolErr .... 1.000e-06
548
549
550	Diagonalization of the overlap matrix:
551	Smallest eigenvalue ... 1.687e-05
552	Time for diagonalization ... 0.024 sec
553	Threshold for overlap eigenvalues ... 1.000e-08
554	Number of eigenvalues below threshold ... 0
555	Time for construction of square roots ... 0.014 sec
556	Total time needed ... 0.039 sec
557
558	Time for model grid setup = 0.308 sec
559
560	------------------------------
561	INITIAL GUESS: MODEL POTENTIAL
562	------------------------------
563	Loading Hartree-Fock densities ... done
564	Calculating cut-offs ... done
565	Initializing the effective Hamiltonian ... done
566	Setting up the integral package (SHARK) ... done
567	Starting the Coulomb interaction ... done ( 0.5 sec)
568	Reading the grid ... done
569	Mapping shells ... done
570	Starting the XC term evaluation ... done ( 0.6 sec)
571	promolecular density results
572	# of electrons = 49.996484934
573	EX = -38.349566902
574	EC = -1.634688162
575	EX+EC = -39.984255065
576	Transforming the Hamiltonian ... done ( 0.0 sec)
577	Diagonalizing the Hamiltonian ... done ( 0.0 sec)
578	Back transforming the eigenvectors ... done ( 0.0 sec)
579	Now organizing SCF variables ... done
580	------------------
581	INITIAL GUESS DONE ( 1.5 sec)
582	------------------
583	-------------------
584	DFT GRID GENERATION
585	-------------------
586
587	General Integration Accuracy IntAcc ... 4.388
588	Radial Grid Type RadialGrid ... OptM3 with GC (2021)
589	Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
590	Angular grid pruning method GridPruning ... 4 (adaptive)
591	Weight generation scheme WeightScheme... Becke
592	Basis function cutoff BFCut ... 1.0000e-10
593	Integration weight cutoff WCut ... 1.0000e-14
594	Angular grids for H and He will be reduced by one unit
595	Partially contracted basis set ... off
596	Rotationally invariant grid construction ... off
597
598	Total number of grid points ... 67867
599	Total number of batches ... 1067
600	Average number of points per batch ... 63
601	Average number of grid points per atom ... 4524
602	Time for grid setup = 1.085 sec
603
604	--------------------
605	COSX GRID GENERATION
606	--------------------
607
608	GRIDX 1
609	-------
610	General Integration Accuracy IntAcc ... 3.816
611	Radial Grid Type RadialGrid ... OptM3 with GC (2021)
612	Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
613	Angular grid pruning method GridPruning ... 4 (adaptive)
614	Weight generation scheme WeightScheme... Becke
615	Basis function cutoff BFCut ... 1.0000e-10
616	Integration weight cutoff WCut ... 1.0000e-14
617	Angular grids for H and He will be reduced by one unit
618	Partially contracted basis set ... on
619	Rotationally invariant grid construction ... off
620
621	Total number of grid points ... 8721
622	Total number of batches ... 141
623	Average number of points per batch ... 61
624	Average number of grid points per atom ... 581
625	UseSFitting ... on
626
627	GRIDX 2
628	-------
629	General Integration Accuracy IntAcc ... 4.020
630	Radial Grid Type RadialGrid ... OptM3 with GC (2021)
631	Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110)
632	Angular grid pruning method GridPruning ... 4 (adaptive)
633	Weight generation scheme WeightScheme... Becke
634	Basis function cutoff BFCut ... 1.0000e-10
635	Integration weight cutoff WCut ... 1.0000e-14
636	Angular grids for H and He will be reduced by one unit
637	Partially contracted basis set ... on
638	Rotationally invariant grid construction ... off
639
640	Total number of grid points ... 18681
641	Total number of batches ... 298
642	Average number of points per batch ... 62
643	Average number of grid points per atom ... 1245
644	UseSFitting ... on
645
646	GRIDX 3
647	-------
648	General Integration Accuracy IntAcc ... 4.338
649	Radial Grid Type RadialGrid ... OptM3 with GC (2021)
650	Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194)
651	Angular grid pruning method GridPruning ... 4 (adaptive)
652	Weight generation scheme WeightScheme... Becke
653	Basis function cutoff BFCut ... 1.0000e-10
654	Integration weight cutoff WCut ... 1.0000e-14
655	Angular grids for H and He will be reduced by one unit
656	Partially contracted basis set ... on
657	Rotationally invariant grid construction ... off
658
659	Total number of grid points ... 41046
660	Total number of batches ... 647
661	Average number of points per batch ... 63
662	Average number of grid points per atom ... 2736
663	UseSFitting ... on
664
665	Time for X-Grid setup = 1.873 sec
666
667
668	--------------------
669	CPCM SOLVATION MODEL
670	--------------------
671	CPCM parameters:
672	Epsilon ... 4.9000
673	Refrac ... 1.4500
674	Rsolv ... 1.3000
675	Surface type ... GAUSSIAN VDW
676	Epsilon function type ... CPCM
677	Radii:
678	Radius for H used is 2.4944 Bohr (= 1.3200 Ang.)
679	Radius for C used is 3.8550 Bohr (= 2.0400 Ang.)
680	Calculating surface ... done! ( 0.0s)
681	GEPOL surface points ... 861
682	GEPOL Volume ... 905.0344
683	GEPOL Surface-area ... 518.0628
684	Calculating surface distance matrix ... done! ( 0.0s)
685	Performing Cholesky decomposition & store ... done! ( 0.0s)
686	Overall time for CPCM initialization ... 0.0s
687	--------------
688	SCF ITERATIONS
689	--------------
690	ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
691	* Starting incremental Fock matrix formation *
692	0 -271.2911789805 0.000000000000 0.06419834 0.00118041 0.1947222 0.7000
693	1 -271.3815442194 -0.090365238925 0.04524212 0.00081811 0.0997466 0.7000
694	*Turning on DIIS*
695	2 -271.4215742037 -0.040029984322 0.05743125 0.00136470 0.0384711 0.0000
696	3 -271.4762819484 -0.054707744620 0.03451642 0.00050080 0.0511286 0.0000
697	4 -271.4922639078 -0.015981959431 0.00415776 0.00008885 0.0091326 0.0000
698	* Initiating the SOSCF procedure *
699	* Shutting down DIIS *
700	* Re-Reading the Fockian *
701	* Removing any level shift *
702	ITER Energy Delta-E Grad Rot Max-DP RMS-DP
703	5 -271.49294809 -0.0006841793 0.000728 0.000728 0.001780 0.000037
704	* Restarting incremental Fock matrix formation *
705	6 -271.49291888 0.0000292109 0.000257 0.000579 0.001448 0.000029
706	7 -271.49292050 -0.0000016200 0.000190 0.000264 0.000680 0.000010
707	8 -271.49292206 -0.0000015622 0.000052 0.000140 0.000179 0.000004
708	9 -271.49292208 -0.0000000200 0.000049 0.000088 0.000109 0.000001
709	** Energy Check signals convergence **
710	*Rediagonalizing the Fockian in SOSCF/NRSCF*
711
712	*****************************************************
713	* SUCCESS *
714	* SCF CONVERGED AFTER 10 CYCLES *
715	*****************************************************
716
717	Old exchange energy = -7.824550599 Eh
718	New exchange energy = -7.824539240 Eh
719	Exchange energy change after final integration = 0.000011359 Eh
720	Total energy after final integration = -271.492910765 Eh
721	Final COS-X integration done in = 27.859 sec
722
723	----------------
724	TOTAL SCF ENERGY
725	----------------
726
727	Total Energy : -271.49291076 Eh -7387.69769 eV
728
729	Components:
730	Nuclear Repulsion : 269.19596046 Eh 7325.19449 eV
731	Electronic Energy : -540.68887122 Eh -14712.89217 eV
732	One Electron Energy: -897.78532767 Eh -24429.98076 eV
733	Two Electron Energy: 357.09645645 Eh 9717.08859 eV
734	Max COSX asymmetry : 0.00000542 Eh 0.00015 eV
735	CPCM Dielectric : -0.00363656 Eh -0.09896 eV
736
737	Virial components:
738	Potential Energy : -541.97384232 Eh -14747.85802 eV
739	Kinetic Energy : 270.48093156 Eh 7360.16033 eV
740	Virial Ratio : 2.00374141
741
742
743	DFT components:
744	N(Alpha) : 25.000014963227 electrons
745	N(Beta) : 25.000014963227 electrons
746	N(Total) : 50.000029926454 electrons
747	E(X) : -31.069570418980 Eh
748	E(C) : -1.940295822655 Eh
749	E(XC) : -33.009866241635 Eh
750	DFET-embed. en. : 0.000000000000 Eh
751	CPCM Solvation Model Properties:
752	Surface-charge : -0.02930680
753	Charge-correction : 0.00002372 Eh 0.00065 eV
754	Free-energy (cav+disp) : This term is not implemented in the current solvation scheme
755
756	---------------
757	SCF CONVERGENCE
758	---------------
759
760	Last Energy change ... -4.4895e-08 Tolerance : 1.0000e-06
761	Last MAX-Density change ... 2.2204e-15 Tolerance : 1.0000e-05
762	Last RMS-Density change ... 1.4666e-17 Tolerance : 1.0000e-06
763	Last Orbital Gradient ... 1.5183e-05 Tolerance : 5.0000e-05
764	Last Orbital Rotation ... 4.1603e-05 Tolerance : 5.0000e-05
765
766	** THE GBW FILE WAS UPDATED (/storage/tswift/o5/Toluene.gbw) **
767	** DENSITY /storage/tswift/o5/Toluene.scfp WAS UPDATED **
768	** ENERGY FILE WAS UPDATED (/storage/tswift/o5/Toluene.en.tmp) **
769	** THE GBW FILE WAS UPDATED (/storage/tswift/o5/Toluene.gbw) **
770	** DENSITY /storage/tswift/o5/Toluene.scfp WAS UPDATED **
771	----------------
772	ORBITAL ENERGIES
773	----------------
774
775	NO OCC E(Eh) E(eV)
776	0 2.0000 -10.180104 -277.0147
777	1 2.0000 -10.171330 -276.7760
778	2 2.0000 -10.170946 -276.7655
779	3 2.0000 -10.168505 -276.6991
780	4 2.0000 -10.168334 -276.6944
781	5 2.0000 -10.168269 -276.6927
782	6 2.0000 -10.159939 -276.4660
783	7 2.0000 -0.854530 -23.2529
784	8 2.0000 -0.769224 -20.9316
785	9 2.0000 -0.742081 -20.1931
786	10 2.0000 -0.680116 -18.5069
787	11 2.0000 -0.602289 -16.3891
788	12 2.0000 -0.579908 -15.7801
789	13 2.0000 -0.507600 -13.8125
790	14 2.0000 -0.458669 -12.4810
791	15 2.0000 -0.450330 -12.2541
792	16 2.0000 -0.420475 -11.4417
793	17 2.0000 -0.417981 -11.3738
794	18 2.0000 -0.404300 -11.0016
795	19 2.0000 -0.378508 -10.2997
796	20 2.0000 -0.357161 -9.7189
797	21 2.0000 -0.338657 -9.2153
798	22 2.0000 -0.337479 -9.1833
799	23 2.0000 -0.255293 -6.9469
800	24 2.0000 -0.244826 -6.6620
801	25 0.0000 -0.015010 -0.4084
802	26 0.0000 -0.008875 -0.2415
803	27 0.0000 0.023730 0.6457
804	28 0.0000 0.039159 1.0656
805	29 0.0000 0.047764 1.2997
806	30 0.0000 0.069192 1.8828
807	31 0.0000 0.077123 2.0986
808	32 0.0000 0.085939 2.3385
809	33 0.0000 0.098242 2.6733
810	34 0.0000 0.107235 2.9180
811	35 0.0000 0.136436 3.7126
812	36 0.0000 0.147753 4.0206
813	37 0.0000 0.152356 4.1458
814	38 0.0000 0.157915 4.2971
815	39 0.0000 0.174243 4.7414
816	40 0.0000 0.182090 4.9549
817	41 0.0000 0.202651 5.5144
818	42 0.0000 0.210243 5.7210
819	43 0.0000 0.217041 5.9060
820	44 0.0000 0.229560 6.2466
821	45 0.0000 0.239429 6.5152
822	46 0.0000 0.246509 6.7079
823	47 0.0000 0.256700 6.9852
824	48 0.0000 0.266646 7.2558
825	49 0.0000 0.293812 7.9950
826	50 0.0000 0.296804 8.0765
827	51 0.0000 0.301834 8.2133
828	52 0.0000 0.302499 8.2314
829	53 0.0000 0.318538 8.6679
830	54 0.0000 0.324468 8.8292
831	55 0.0000 0.334296 9.0967
832	56 0.0000 0.338514 9.2114
833	57 0.0000 0.349987 9.5236
834	58 0.0000 0.352058 9.5800
835	59 0.0000 0.354227 9.6390
836	60 0.0000 0.362831 9.8731
837	61 0.0000 0.366794 9.9810
838	62 0.0000 0.368529 10.0282
839	63 0.0000 0.391584 10.6555
840	64 0.0000 0.416163 11.3244
841	65 0.0000 0.448755 12.2112
842	66 0.0000 0.458355 12.4725
843	67 0.0000 0.462009 12.5719
844	68 0.0000 0.471342 12.8259
845	69 0.0000 0.503886 13.7114
846	70 0.0000 0.521183 14.1821
847	71 0.0000 0.581936 15.8353
848	72 0.0000 0.596502 16.2316
849	73 0.0000 0.602478 16.3943
850	74 0.0000 0.611794 16.6478
851	75 0.0000 0.634778 17.2732
852	76 0.0000 0.654355 17.8059
853	77 0.0000 0.664365 18.0783
854	78 0.0000 0.700163 19.0524
855	79 0.0000 0.714856 19.4522
856	80 0.0000 0.730193 19.8696
857	81 0.0000 0.769312 20.9340
858	82 0.0000 0.800911 21.7939
859	83 0.0000 0.828416 22.5423
860	84 0.0000 0.834368 22.7043
861	85 0.0000 0.835725 22.7412
862	86 0.0000 0.857119 23.3234
863	87 0.0000 0.859350 23.3841
864	88 0.0000 0.914849 24.8943
865	89 0.0000 0.942385 25.6436
866	90 0.0000 0.952138 25.9090
867	91 0.0000 0.973553 26.4917
868	92 0.0000 0.974419 26.5153
869	93 0.0000 1.001494 27.2520
870	94 0.0000 1.016513 27.6607
871	95 0.0000 1.017880 27.6979
872	96 0.0000 1.044913 28.4335
873	97 0.0000 1.052192 28.6316
874	98 0.0000 1.063878 28.9496
875	99 0.0000 1.088527 29.6203
876	100 0.0000 1.101128 29.9632
877	101 0.0000 1.101836 29.9825
878	102 0.0000 1.107004 30.1231
879	103 0.0000 1.111970 30.2582
880	104 0.0000 1.128587 30.7104
881	105 0.0000 1.142208 31.0811
882	106 0.0000 1.151990 31.3472
883	107 0.0000 1.168620 31.7998
884	108 0.0000 1.175443 31.9854
885	109 0.0000 1.185294 32.2535
886	110 0.0000 1.203504 32.7490
887	111 0.0000 1.209939 32.9241
888	112 0.0000 1.236633 33.6505
889	113 0.0000 1.263708 34.3872
890	114 0.0000 1.264830 34.4178
891	115 0.0000 1.280093 34.8331
892	116 0.0000 1.319672 35.9101
893	117 0.0000 1.322264 35.9806
894	118 0.0000 1.347460 36.6662
895	119 0.0000 1.370707 37.2988
896	120 0.0000 1.384047 37.6618
897	121 0.0000 1.394843 37.9556
898	122 0.0000 1.406691 38.2780
899	123 0.0000 1.428295 38.8659
900	124 0.0000 1.454111 39.5684
901	125 0.0000 1.467386 39.9296
902	126 0.0000 1.499142 40.7937
903	127 0.0000 1.525411 41.5086
904	128 0.0000 1.541429 41.9444
905	129 0.0000 1.569608 42.7112
906	130 0.0000 1.585131 43.1336
907	131 0.0000 1.590485 43.2793
908	132 0.0000 1.604670 43.6653
909	133 0.0000 1.617468 44.0135
910	134 0.0000 1.619427 44.0668
911	135 0.0000 1.647481 44.8302
912	136 0.0000 1.656031 45.0629
913	137 0.0000 1.669407 45.4269
914	138 0.0000 1.695544 46.1381
915	139 0.0000 1.697267 46.1850
916	140 0.0000 1.708792 46.4986
917	141 0.0000 1.734766 47.2054
918	142 0.0000 1.765563 48.0434
919	143 0.0000 1.788579 48.6697
920	144 0.0000 1.793179 48.7949
921	145 0.0000 1.814167 49.3660
922	146 0.0000 1.840987 50.0958
923	147 0.0000 1.869360 50.8679
924	148 0.0000 1.885776 51.3146
925	149 0.0000 1.894808 51.5603
926	150 0.0000 1.927164 52.4408
927	151 0.0000 1.969341 53.5885
928	152 0.0000 1.991136 54.1816
929	153 0.0000 2.069017 56.3008
930	154 0.0000 2.136072 58.1255
931	155 0.0000 2.138301 58.1861
932	156 0.0000 2.166921 58.9649
933	157 0.0000 2.213893 60.2431
934	158 0.0000 2.247725 61.1637
935	159 0.0000 2.274635 61.8960
936	160 0.0000 2.297317 62.5132
937	161 0.0000 2.370269 64.4983
938	162 0.0000 2.441834 66.4457
939	163 0.0000 2.526416 68.7473
940	164 0.0000 2.540133 69.1205
941	165 0.0000 2.578826 70.1734
942	166 0.0000 2.621728 71.3408
943	167 0.0000 2.669976 72.6537
944	168 0.0000 2.748101 74.7796
945	169 0.0000 2.864208 77.9390
946	170 0.0000 2.911709 79.2316
947	171 0.0000 2.982847 81.1674
948	172 0.0000 3.088565 84.0441
949	173 0.0000 3.155778 85.8731
950	174 0.0000 3.161801 86.0370
951	175 0.0000 3.173131 86.3453
952	176 0.0000 3.190468 86.8170
953	177 0.0000 3.225386 87.7672
954	178 0.0000 3.249926 88.4350
955	179 0.0000 3.290822 89.5478
956	180 0.0000 3.290974 89.5520
957	181 0.0000 3.307142 89.9919
958	182 0.0000 3.308932 90.0406
959	183 0.0000 3.321708 90.3883
960	184 0.0000 3.334604 90.7392
961	185 0.0000 3.443722 93.7084
962	186 0.0000 3.448151 93.8290
963	187 0.0000 3.453668 93.9791
964	188 0.0000 3.479457 94.6808
965	189 0.0000 3.517474 95.7153
966	190 0.0000 3.547830 96.5414
967	191 0.0000 3.578573 97.3779
968	192 0.0000 3.595451 97.8372
969	193 0.0000 3.639080 99.0244
970	194 0.0000 3.655737 99.4777
971	195 0.0000 3.667825 99.8066
972	196 0.0000 3.698691 100.6465
973	197 0.0000 3.742326 101.8339
974	198 0.0000 3.751342 102.0792
975	199 0.0000 3.766871 102.5018
976	200 0.0000 3.813656 103.7748
977	201 0.0000 3.831721 104.2664
978	202 0.0000 3.833339 104.3104
979	203 0.0000 3.848235 104.7158
980	204 0.0000 3.867784 105.2478
981	205 0.0000 3.867959 105.2525
982	206 0.0000 3.890567 105.8677
983	207 0.0000 3.955371 107.6311
984	208 0.0000 3.959640 107.7473
985	209 0.0000 3.968997 108.0019
986	210 0.0000 3.982448 108.3679
987	211 0.0000 4.004367 108.9644
988	212 0.0000 4.009415 109.1017
989	213 0.0000 4.016927 109.3061
990	214 0.0000 4.038419 109.8910
991	215 0.0000 4.055722 110.3618
992	216 0.0000 4.081658 111.0676
993	217 0.0000 4.108234 111.7907
994	218 0.0000 4.137000 112.5735
995	219 0.0000 4.148333 112.8819
996	220 0.0000 4.173979 113.5797
997	221 0.0000 4.184295 113.8605
998	222 0.0000 4.200514 114.3018
999	223 0.0000 4.224866 114.9645
1000	224 0.0000 4.227819 115.0448
1001	225 0.0000 4.228983 115.0765
1002	226 0.0000 4.239887 115.3732
1003	227 0.0000 4.252709 115.7221
1004	228 0.0000 4.256982 115.8384
1005	229 0.0000 4.270827 116.2151
1006	230 0.0000 4.274226 116.3076
1007	231 0.0000 4.281947 116.5177
1008	232 0.0000 4.284879 116.5975
1009	233 0.0000 4.293785 116.8398
1010	234 0.0000 4.296055 116.9016
1011	235 0.0000 4.312574 117.3511
1012	236 0.0000 4.325525 117.7035
1013	237 0.0000 4.341671 118.1429
1014	238 0.0000 4.345755 118.2540
1015	239 0.0000 4.388768 119.4244
1016	240 0.0000 4.394073 119.5688
1017	241 0.0000 4.397965 119.6747
1018	242 0.0000 4.407284 119.9283
1019	243 0.0000 4.421659 120.3195
1020	244 0.0000 4.434139 120.6591
1021	245 0.0000 4.441027 120.8465
1022	246 0.0000 4.457043 121.2823
1023	247 0.0000 4.475755 121.7915
1024	248 0.0000 4.484501 122.0295
1025	249 0.0000 4.490172 122.1838
1026	250 0.0000 4.514806 122.8541
1027	251 0.0000 4.527036 123.1869
1028	252 0.0000 4.529068 123.2422
1029	253 0.0000 4.548014 123.7578
1030	254 0.0000 4.548979 123.7840
1031	255 0.0000 4.565423 124.2315
1032	256 0.0000 4.586162 124.7958
1033	257 0.0000 4.619496 125.7029
1034	258 0.0000 4.634425 126.1091
1035	259 0.0000 4.639688 126.2523
1036	260 0.0000 4.665766 126.9620
1037	261 0.0000 4.675375 127.2234
1038	262 0.0000 4.681015 127.3769
1039	263 0.0000 4.684764 127.4789
1040	264 0.0000 4.688744 127.5872
1041	265 0.0000 4.696773 127.8057
1042	266 0.0000 4.714350 128.2840
1043	267 0.0000 4.750954 129.2800
1044	268 0.0000 4.759913 129.5238
1045	269 0.0000 4.799391 130.5981
1046	270 0.0000 4.803602 130.7126
1047	271 0.0000 4.806386 130.7884
1048	272 0.0000 4.811759 130.9346
1049	273 0.0000 4.834421 131.5513
1050	274 0.0000 4.835118 131.5702
1051	275 0.0000 4.855372 132.1214
1052	276 0.0000 4.880974 132.8181
1053	277 0.0000 4.900945 133.3615
1054	278 0.0000 4.911196 133.6404
1055	279 0.0000 4.975829 135.3992
1056	280 0.0000 4.978402 135.4692
1057	281 0.0000 5.004970 136.1922
1058	282 0.0000 5.026256 136.7714
1059	283 0.0000 5.053329 137.5081
1060	284 0.0000 5.065719 137.8452
1061	285 0.0000 5.088943 138.4772
1062	286 0.0000 5.089456 138.4911
1063	287 0.0000 5.122968 139.4030
1064	288 0.0000 5.146952 140.0557
1065	289 0.0000 5.188736 141.1927
1066	290 0.0000 5.205566 141.6507
1067	291 0.0000 5.273344 143.4950
1068	292 0.0000 5.289241 143.9276
1069	293 0.0000 5.321058 144.7933
1070	294 0.0000 5.347171 145.5039
1071	295 0.0000 5.361172 145.8849
1072	296 0.0000 5.380919 146.4223
1073	297 0.0000 5.390725 146.6891
1074	298 0.0000 5.403270 147.0304
1075	299 0.0000 5.425906 147.6464
1076	300 0.0000 5.449085 148.2771
1077	301 0.0000 5.454212 148.4167
1078	302 0.0000 5.480468 149.1311
1079	303 0.0000 5.514425 150.0551
1080	304 0.0000 5.559825 151.2905
1081	305 0.0000 5.562616 151.3665
1082	306 0.0000 5.576884 151.7547
1083	307 0.0000 5.611844 152.7061
1084	308 0.0000 5.628656 153.1635
1085	309 0.0000 5.654215 153.8590
1086	310 0.0000 5.679874 154.5572
1087	311 0.0000 5.762198 156.7974
1088	312 0.0000 5.796254 157.7241
1089	313 0.0000 5.815303 158.2424
1090	314 0.0000 5.832726 158.7165
1091	315 0.0000 5.844774 159.0444
1092	316 0.0000 5.877709 159.9406
1093	317 0.0000 5.881857 160.0535
1094	318 0.0000 5.899378 160.5302
1095	319 0.0000 5.922526 161.1601
1096	320 0.0000 5.972789 162.5279
1097	321 0.0000 5.976510 162.6291
1098	322 0.0000 6.057747 164.8397
1099	323 0.0000 6.102403 166.0548
1100	324 0.0000 6.214067 169.0934
1101	325 0.0000 6.320002 171.9760
1102	326 0.0000 6.423251 174.7855
1103	327 0.0000 6.487505 176.5340
1104	328 0.0000 6.516986 177.3362
1105	329 0.0000 6.622003 180.1939
1106	330 0.0000 6.636270 180.5821
1107	331 0.0000 6.667278 181.4259
1108	332 0.0000 6.806260 185.2077
1109	333 0.0000 6.841836 186.1758
1110	334 0.0000 6.874486 187.0643
1111	335 0.0000 6.929994 188.5747
1112	336 0.0000 6.943077 188.9307
1113	337 0.0000 7.017237 190.9487
1114	338 0.0000 7.045241 191.7107
1115	339 0.0000 7.222965 196.5469
1116	340 0.0000 7.703332 209.6183
1117	341 0.0000 7.979302 217.1278
1118	342 0.0000 11.471641 312.1592
1119	343 0.0000 18.463983 502.4305
1120	344 0.0000 18.576501 505.4923
1121	345 0.0000 18.581719 505.6343
1122	346 0.0000 18.696288 508.7518
1123	347 0.0000 18.699003 508.8258
1124	348 0.0000 18.790479 511.3149
1125	349 0.0000 18.799318 511.5555
1126	350 0.0000 18.831741 512.4377
1127	351 0.0000 18.999391 516.9997
1128	352 0.0000 19.002865 517.0943
1129	353 0.0000 19.011838 517.3384
1130	354 0.0000 19.059061 518.6234
1131	355 0.0000 19.065910 518.8098
1132	356 0.0000 19.132156 520.6124
1133	357 0.0000 19.261766 524.1393
1134	358 0.0000 19.488335 530.3046
1135	359 0.0000 19.531946 531.4913
1136	360 0.0000 19.677156 535.4426
1137	361 0.0000 19.859405 540.4019
1138	362 0.0000 20.026382 544.9455
1139	363 0.0000 20.507256 558.0308
1140
1141	********************************
1142	* MULLIKEN POPULATION ANALYSIS *
1143	********************************
1144
1145	-----------------------
1146	MULLIKEN ATOMIC CHARGES
1147	-----------------------
1148	0 H : 0.036901
1149	1 C : -0.015578
1150	2 C : -0.145195
1151	3 H : 0.017477
1152	4 C : 0.210122
1153	5 C : -0.064610
1154	6 C : -0.178616
1155	7 H : 0.022633
1156	8 C : -0.017891
1157	9 H : 0.036323
1158	10 C : -0.056354
1159	11 H : 0.037166
1160	12 H : 0.029731
1161	13 H : 0.043946
1162	14 H : 0.043946
1163	Sum of atomic charges: -0.0000000
1164
1165	--------------------------------
1166	MULLIKEN REDUCED ORBITAL CHARGES
1167	--------------------------------
1168	0 H s : 0.918491 s : 0.918491
1169	pz : 0.009486 p : 0.042310
1170	px : 0.011623
1171	py : 0.021201
1172	dz2 : 0.000278 d : 0.002298
1173	dxz : 0.000134
1174	dyz : 0.000387
1175	dx2y2 : 0.000664
1176	dxy : 0.000836
1177	1 C s : 3.108961 s : 3.108961
1178	pz : 0.967470 p : 2.834218
1179	px : 0.927828
1180	py : 0.938921
1181	dz2 : 0.003134 d : 0.067784
1182	dxz : 0.012737
1183	dyz : 0.007299
1184	dx2y2 : 0.022462
1185	dxy : 0.022153
1186	f0 : 0.000849 f : 0.004616
1187	f+1 : 0.000601
1188	f-1 : 0.000489
1189	f+2 : 0.000562
1190	f-2 : 0.000318
1191	f+3 : 0.000696
1192	f-3 : 0.001101
1193	2 C s : 3.221724 s : 3.221724
1194	pz : 0.986083 p : 2.850042
1195	px : 0.930741
1196	py : 0.933219
1197	dz2 : 0.003136 d : 0.068754
1198	dxz : 0.011795
1199	dyz : 0.007037
1200	dx2y2 : 0.022991
1201	dxy : 0.023793
1202	f0 : 0.000849 f : 0.004675
1203	f+1 : 0.000616
1204	f-1 : 0.000488
1205	f+2 : 0.000538
1206	f-2 : 0.000315
1207	f+3 : 0.000697
1208	f-3 : 0.001171
1209	3 H s : 0.937294 s : 0.937294
1210	pz : 0.009694 p : 0.042904
1211	px : 0.011378
1212	py : 0.021832
1213	dz2 : 0.000286 d : 0.002325
1214	dxz : 0.000131
1215	dyz : 0.000404
1216	dx2y2 : 0.000684
1217	dxy : 0.000821
1218	4 C s : 3.039451 s : 3.039451
1219	pz : 0.947316 p : 2.644089
1220	px : 0.819393
1221	py : 0.877381
1222	dz2 : 0.004115 d : 0.100279
1223	dxz : 0.014871
1224	dyz : 0.014907
1225	dx2y2 : 0.032073
1226	dxy : 0.034313
1227	f0 : 0.000994 f : 0.006059
1228	f+1 : 0.000723
1229	f-1 : 0.000672
1230	f+2 : 0.000519
1231	f-2 : 0.000639
1232	f+3 : 0.000944
1233	f-3 : 0.001568
1234	5 C s : 3.111100 s : 3.111100
1235	pz : 0.993473 p : 2.912483
1236	px : 0.898573
1237	py : 1.020436
1238	dz2 : 0.006489 d : 0.039458
1239	dxz : 0.009638
1240	dyz : 0.003417
1241	dx2y2 : 0.011297
1242	dxy : 0.008617
1243	f0 : 0.000171 f : 0.001569
1244	f+1 : 0.000224
1245	f-1 : 0.000110
1246	f+2 : 0.000248
1247	f-2 : -0.000048
1248	f+3 : 0.000436
1249	f-3 : 0.000428
1250	6 C s : 3.225800 s : 3.225800
1251	pz : 0.983182 p : 2.879693
1252	px : 0.945249
1253	py : 0.951262
1254	dz2 : 0.003165 d : 0.068447
1255	dxz : 0.011650
1256	dyz : 0.007050
1257	dx2y2 : 0.022626
1258	dxy : 0.023956
1259	f0 : 0.000849 f : 0.004676
1260	f+1 : 0.000621
1261	f-1 : 0.000491
1262	f+2 : 0.000542
1263	f-2 : 0.000309
1264	f+3 : 0.000692
1265	f-3 : 0.001172
1266	7 H s : 0.932405 s : 0.932405
1267	pz : 0.009635 p : 0.042648
1268	px : 0.011362
1269	py : 0.021650
1270	dz2 : 0.000283 d : 0.002315
1271	dxz : 0.000141
1272	dyz : 0.000398
1273	dx2y2 : 0.000670
1274	dxy : 0.000823
1275	8 C s : 3.110862 s : 3.110862
1276	pz : 0.967639 p : 2.834518
1277	px : 0.930396
1278	py : 0.936483
1279	dz2 : 0.003132 d : 0.067892
1280	dxz : 0.012822
1281	dyz : 0.007278
1282	dx2y2 : 0.022457
1283	dxy : 0.022204
1284	f0 : 0.000850 f : 0.004618
1285	f+1 : 0.000602
1286	f-1 : 0.000489
1287	f+2 : 0.000559
1288	f-2 : 0.000321
1289	f+3 : 0.000696
1290	f-3 : 0.001102
1291	9 H s : 0.919096 s : 0.919096
1292	pz : 0.009450 p : 0.042284
1293	px : 0.011513
1294	py : 0.021321
1295	dz2 : 0.000278 d : 0.002297
1296	dxz : 0.000132
1297	dyz : 0.000387
1298	dx2y2 : 0.000667
1299	dxy : 0.000832
1300	10 C s : 3.138355 s : 3.138355
1301	pz : 0.984602 p : 2.846396
1302	px : 0.941875
1303	py : 0.919919
1304	dz2 : 0.003087 d : 0.066984
1305	dxz : 0.004793
1306	dyz : 0.014453
1307	dx2y2 : 0.022134
1308	dxy : 0.022517
1309	f0 : 0.000854 f : 0.004620
1310	f+1 : 0.000433
1311	f-1 : 0.000662
1312	f+2 : 0.000193
1313	f-2 : 0.000661
1314	f+3 : 0.000697
1315	f-3 : 0.001119
1316	11 H s : 0.918199 s : 0.918199
1317	pz : 0.009747 p : 0.042335
1318	px : 0.025897
1319	py : 0.006691
1320	dz2 : 0.000278 d : 0.002301
1321	dxz : 0.000523
1322	dyz : 0.000006
1323	dx2y2 : 0.000915
1324	dxy : 0.000578
1325	12 H s : 0.925621 s : 0.925621
1326	pz : 0.009149 p : 0.042275
1327	px : 0.010838
1328	py : 0.022288
1329	dz2 : 0.000302 d : 0.002374
1330	dxz : 0.000042
1331	dyz : 0.000559
1332	dx2y2 : 0.000712
1333	dxy : 0.000758
1334	13 H s : 0.911525 s : 0.911525
1335	pz : 0.018568 p : 0.042173
1336	px : 0.010891
1337	py : 0.012714
1338	dz2 : 0.000685 d : 0.002355
1339	dxz : 0.000543
1340	dyz : 0.000688
1341	dx2y2 : 0.000236
1342	dxy : 0.000204
1343	14 H s : 0.911526 s : 0.911526
1344	pz : 0.018568 p : 0.042173
1345	px : 0.010891
1346	py : 0.012714
1347	dz2 : 0.000685 d : 0.002355
1348	dxz : 0.000543
1349	dyz : 0.000688
1350	dx2y2 : 0.000236
1351	dxy : 0.000204
1352
1353
1354	*******************************
1355	* LOEWDIN POPULATION ANALYSIS *
1356	*******************************
1357
1358	----------------------
1359	LOEWDIN ATOMIC CHARGES
1360	----------------------
1361	0 H : 0.035346
1362	1 C : -0.033983
1363	2 C : -0.040118
1364	3 H : 0.036431
1365	4 C : -0.059038
1366	5 C : -0.046821
1367	6 C : -0.036280
1368	7 H : 0.038728
1369	8 C : -0.033749
1370	9 H : 0.035540
1371	10 C : -0.045958
1372	11 H : 0.033984
1373	12 H : 0.036545
1374	13 H : 0.039686
1375	14 H : 0.039686
1376
1377	-------------------------------
1378	LOEWDIN REDUCED ORBITAL CHARGES
1379	-------------------------------
1380	0 H s : 0.822227 s : 0.822227
1381	pz : 0.032513 p : 0.124355
1382	px : 0.036662
1383	py : 0.055179
1384	dz2 : 0.001775 d : 0.018072
1385	dxz : 0.001273
1386	dyz : 0.003762
1387	dx2y2 : 0.005641
1388	dxy : 0.005620
1389	1 C s : 2.782934 s : 2.782934
1390	pz : 0.902854 p : 2.987549
1391	px : 1.043726
1392	py : 1.040969
1393	dz2 : 0.015234 d : 0.242285
1394	dxz : 0.035959
1395	dyz : 0.018392
1396	dx2y2 : 0.078976
1397	dxy : 0.093724
1398	f0 : 0.001062 f : 0.021215
1399	f+1 : 0.002079
1400	f-1 : 0.002043
1401	f+2 : 0.002891
1402	f-2 : 0.001589
1403	f+3 : 0.004419
1404	f-3 : 0.007132
1405	2 C s : 2.779894 s : 2.779894
1406	pz : 0.923073 p : 2.998654
1407	px : 1.043223
1408	py : 1.032358
1409	dz2 : 0.015886 d : 0.240502
1410	dxz : 0.033088
1411	dyz : 0.017525
1412	dx2y2 : 0.079567
1413	dxy : 0.094437
1414	f0 : 0.001054 f : 0.021068
1415	f+1 : 0.002114
1416	f-1 : 0.002070
1417	f+2 : 0.002730
1418	f-2 : 0.001557
1419	f+3 : 0.004455
1420	f-3 : 0.007088
1421	3 H s : 0.820465 s : 0.820465
1422	pz : 0.033563 p : 0.124849
1423	px : 0.035750
1424	py : 0.055535
1425	dz2 : 0.001771 d : 0.018255
1426	dxz : 0.001236
1427	dyz : 0.003939
1428	dx2y2 : 0.005752
1429	dxy : 0.005556
1430	4 C s : 2.779518 s : 2.779518
1431	pz : 0.885287 p : 2.958538
1432	px : 1.007072
1433	py : 1.066178
1434	dz2 : 0.017473 d : 0.294860
1435	dxz : 0.038054
1436	dyz : 0.041616
1437	dx2y2 : 0.100807
1438	dxy : 0.096910
1439	f0 : 0.001780 f : 0.026122
1440	f+1 : 0.001942
1441	f-1 : 0.002208
1442	f+2 : 0.002666
1443	f-2 : 0.003334
1444	f+3 : 0.004258
1445	f-3 : 0.009933
1446	5 C s : 2.746027 s : 2.746027
1447	pz : 1.059476 p : 3.092738
1448	px : 0.973137
1449	py : 1.060125
1450	dz2 : 0.035564 d : 0.190540
1451	dxz : 0.038956
1452	dyz : 0.030359
1453	dx2y2 : 0.045485
1454	dxy : 0.040176
1455	f0 : 0.000990 f : 0.017516
1456	f+1 : 0.003036
1457	f-1 : 0.003345
1458	f+2 : 0.001495
1459	f-2 : 0.002679
1460	f+3 : 0.003341
1461	f-3 : 0.002631
1462	6 C s : 2.779302 s : 2.779302
1463	pz : 0.921162 p : 2.996079
1464	px : 1.041533
1465	py : 1.033384
1466	dz2 : 0.015806 d : 0.239812
1467	dxz : 0.032527
1468	dyz : 0.017625
1469	dx2y2 : 0.078844
1470	dxy : 0.095010
1471	f0 : 0.001054 f : 0.021088
1472	f+1 : 0.002123
1473	f-1 : 0.002065
1474	f+2 : 0.002752
1475	f-2 : 0.001538
1476	f+3 : 0.004452
1477	f-3 : 0.007104
1478	7 H s : 0.818779 s : 0.818779
1479	pz : 0.033100 p : 0.124256
1480	px : 0.035937
1481	py : 0.055219
1482	dz2 : 0.001767 d : 0.018236
1483	dxz : 0.001311
1484	dyz : 0.003894
1485	dx2y2 : 0.005710
1486	dxy : 0.005554
1487	8 C s : 2.782685 s : 2.782685
1488	pz : 0.902342 p : 2.987011
1489	px : 1.043721
1490	py : 1.040948
1491	dz2 : 0.015218 d : 0.242796
1492	dxz : 0.036288
1493	dyz : 0.018340
1494	dx2y2 : 0.079298
1495	dxy : 0.093652
1496	f0 : 0.001061 f : 0.021257
1497	f+1 : 0.002079
1498	f-1 : 0.002044
1499	f+2 : 0.002888
1500	f-2 : 0.001611
1501	f+3 : 0.004423
1502	f-3 : 0.007151
1503	9 H s : 0.822154 s : 0.822154
1504	pz : 0.032376 p : 0.124236
1505	px : 0.036473
1506	py : 0.055387
1507	dz2 : 0.001776 d : 0.018070
1508	dxz : 0.001255
1509	dyz : 0.003777
1510	dx2y2 : 0.005643
1511	dxy : 0.005619
1512	10 C s : 2.781485 s : 2.781485
1513	pz : 0.918464 p : 3.002073
1514	px : 1.036645
1515	py : 1.046964
1516	dz2 : 0.015344 d : 0.241112
1517	dxz : 0.010135
1518	dyz : 0.041677
1519	dx2y2 : 0.101900
1520	dxy : 0.072056
1521	f0 : 0.001081 f : 0.021288
1522	f+1 : 0.002035
1523	f-1 : 0.002127
1524	f+2 : 0.000938
1525	f-2 : 0.003405
1526	f+3 : 0.004460
1527	f-3 : 0.007242
1528	11 H s : 0.822674 s : 0.822674
1529	pz : 0.033653 p : 0.125218
1530	px : 0.064323
1531	py : 0.027242
1532	dz2 : 0.001771 d : 0.018124
1533	dxz : 0.005125
1534	dyz : 0.000017
1535	dx2y2 : 0.005577
1536	dxy : 0.005634
1537	12 H s : 0.825602 s : 0.825602
1538	pz : 0.031074 p : 0.119505
1539	px : 0.032835
1540	py : 0.055596
1541	dz2 : 0.001648 d : 0.018348
1542	dxz : 0.000654
1543	dyz : 0.005347
1544	dx2y2 : 0.005207
1545	dxy : 0.005491
1546	13 H s : 0.819623 s : 0.819623
1547	pz : 0.049788 p : 0.122340
1548	px : 0.034797
1549	py : 0.037755
1550	dz2 : 0.005649 d : 0.018351
1551	dxz : 0.004180
1552	dyz : 0.004558
1553	dx2y2 : 0.002187
1554	dxy : 0.001778
1555	14 H s : 0.819623 s : 0.819623
1556	pz : 0.049788 p : 0.122340
1557	px : 0.034797
1558	py : 0.037755
1559	dz2 : 0.005649 d : 0.018351
1560	dxz : 0.004180
1561	dyz : 0.004558
1562	dx2y2 : 0.002187
1563	dxy : 0.001778
1564
1565
1566	*****************************
1567	* MAYER POPULATION ANALYSIS *
1568	*****************************
1569
1570	NA - Mulliken gross atomic population
1571	ZA - Total nuclear charge
1572	QA - Mulliken gross atomic charge
1573	VA - Mayer's total valence
1574	BVA - Mayer's bonded valence
1575	FA - Mayer's free valence
1576
1577	ATOM NA ZA QA VA BVA FA
1578	0 H 0.9631 1.0000 0.0369 1.0148 1.0148 -0.0000
1579	1 C 6.0156 6.0000 -0.0156 3.7807 3.7807 -0.0000
1580	2 C 6.1452 6.0000 -0.1452 3.8129 3.8129 -0.0000
1581	3 H 0.9825 1.0000 0.0175 1.0335 1.0335 -0.0000
1582	4 C 5.7899 6.0000 0.2101 3.4396 3.4396 -0.0000
1583	5 C 6.0646 6.0000 -0.0646 3.9158 3.9158 -0.0000
1584	6 C 6.1786 6.0000 -0.1786 3.8984 3.8984 -0.0000
1585	7 H 0.9774 1.0000 0.0226 1.0330 1.0330 -0.0000
1586	8 C 6.0179 6.0000 -0.0179 3.7790 3.7790 -0.0000
1587	9 H 0.9637 1.0000 0.0363 1.0156 1.0156 0.0000
1588	10 C 6.0564 6.0000 -0.0564 3.8187 3.8187 -0.0000
1589	11 H 0.9628 1.0000 0.0372 1.0144 1.0144 -0.0000
1590	12 H 0.9703 1.0000 0.0297 1.0144 1.0144 -0.0000
1591	13 H 0.9561 1.0000 0.0439 1.0019 1.0019 -0.0000
1592	14 H 0.9561 1.0000 0.0439 1.0019 1.0019 -0.0000
1593
1594	Mayer bond orders larger than 0.100000
1595	B( 0-H , 1-C ) : 1.0373 B( 1-C , 2-C ) : 1.3929 B( 1-C , 10-C ) : 1.3817
1596	B( 2-C , 3-H ) : 1.0709 B( 2-C , 4-C ) : 1.3229 B( 4-C , 5-C ) : 0.9546
1597	B( 4-C , 6-C ) : 1.3586 B( 5-C , 12-H ) : 1.0112 B( 5-C , 13-H ) : 1.0035
1598	B( 5-C , 14-H ) : 1.0035 B( 6-C , 7-H ) : 1.0646 B( 6-C , 8-C ) : 1.4101
1599	B( 8-C , 9-H ) : 1.0370 B( 8-C , 10-C ) : 1.3695 B( 10-C , 11-H ) : 1.0381
1600
1601
1602	-------
1603	TIMINGS
1604	-------
1605
1606	Total SCF time: 0 days 0 hours 3 min 18 sec
1607
1608	Total time .... 198.906 sec
1609	Sum of individual times .... 198.219 sec ( 99.7%)
1610
1611	Fock matrix formation .... 193.319 sec ( 97.2%)
1612	Split-RI-J .... 29.777 sec ( 15.4% of F)
1613	Chain of spheres X .... 124.632 sec ( 64.5% of F)
1614	XC integration .... 22.966 sec ( 11.9% of F)
1615	Basis function eval. .... 6.129 sec ( 26.7% of XC)
1616	Density eval. .... 5.872 sec ( 25.6% of XC)
1617	XC-Functional eval. .... 1.224 sec ( 5.3% of XC)
1618	XC-Potential eval. .... 9.041 sec ( 39.4% of XC)
1619	Diagonalization .... 0.182 sec ( 0.1%)
1620	Density matrix formation .... 0.021 sec ( 0.0%)
1621	Population analysis .... 0.029 sec ( 0.0%)
1622	Initial guess .... 1.172 sec ( 0.6%)
1623	Orbital Transformation .... 0.000 sec ( 0.0%)
1624	Orbital Orthonormalization .... 0.000 sec ( 0.0%)
1625	DIIS solution .... 0.082 sec ( 0.0%)
1626	SOSCF solution .... 0.146 sec ( 0.1%)
1627	Grid generation .... 3.267 sec ( 1.6%)
1628
1629	Maximum memory used throughout the entire SCF-calculation: 195.9 MB
1630
1631	------------------------- --------------------
1632	FINAL SINGLE POINT ENERGY -271.492910764543
1633	------------------------- --------------------
1634
1635
1636	***************************************
1637	* ORCA property calculations *
1638	***************************************
1639
1640	---------------------
1641	Active property flags
1642	---------------------
1643	(+) Dipole Moment
1644	(+) Chemical Shifts
1645	(+) Nuclear properties (Hyperfine,Quadrupole)
1646
1647
1648	------------------------------------------------------------------------------
1649	ORCA ELECTRIC PROPERTIES CALCULATION
1650	------------------------------------------------------------------------------
1651
1652	Dipole Moment Calculation ... on
1653	Quadrupole Moment Calculation ... off
1654	Polarizability Calculation ... off
1655	GBWName ... /storage/tswift/o5/Toluene.gbw
1656	Electron density ... /storage/tswift/o5/Toluene.scfp
1657	The origin for moment calculation is the CENTER OF MASS = ( 0.649325, -0.002733 0.000000)
1658
1659	-------------
1660	DIPOLE MOMENT
1661	-------------
1662	X Y Z
1663	Electronic contribution: -3.24716 -0.00372 -0.00000
1664	Nuclear contribution : 3.45470 0.02221 0.00000
1665	-----------------------------------------
1666	Total Dipole Moment : 0.20754 0.01849 -0.00000
1667	-----------------------------------------
1668	Magnitude (a.u.) : 0.20836
1669	Magnitude (Debye) : 0.52961
1670
1671
1672
1673	--------------------
1674	Rotational spectrum
1675	--------------------
1676
1677	Rotational constants in cm-1: 0.183596 0.084586 0.058553
1678	Rotational constants in MHz : 5504.055578 2535.831165 1755.380576
1679
1680	Dipole components along the rotational axes:
1681	x,y,z [a.u.] : -0.207575 0.018076 -0.000000
1682	x,y,z [Debye]: -0.527614 0.045945 -0.000000
1683
1684
1685	------------------------------------------------------------------------------
1686	ORCA EPR/NMR CALCULATION
1687	------------------------------------------------------------------------------
1688
1689	GBWName ... /storage/tswift/o5/Toluene.gbw
1690	Electron density ... /storage/tswift/o5/Toluene.scfp
1691	Spin density ... /storage/tswift/o5/Toluene.scfr
1692	Treatment of gauge ... GIAO (approximations 1/2el = 0,0)
1693	Details of the CP(SCF) procedure:
1694	Solver = POPLE
1695	MaxIter = 64
1696	Tolerance= 1.000e-03
1697	COSX Grid= 1
1698	Op-0 = 0- 24 => 25-363
1699	Multiplicity ... 1
1700	g-tensor ... 0
1701	NMR chemical shifts ... 1
1702	NMR spin-spin couplings ... 1
1703	SpinSpinRThresh ... 5.00 Angstrom
1704	NMR spectrum ... 0
1705	Number of nuclei for epr/nmr ... 8
1706	Nucleus: 0H
1707	Hyperfine : Isotope= 1 I= 0.500 P= 533.551
1708	Quadrupole: Isotope= 2 I= 1.000 Q= 0.003
1709	Spin-Orbit: Zeff= 1.000
1710	Nuclear Spin-Spin: Gn= 0.000
1711	EPRNMR Input:
1712	rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-Y,DSO-N,PSO-N,FC-N,SD-N
1713	Nucleus: 3H
1714	Hyperfine : Isotope= 1 I= 0.500 P= 533.551
1715	Quadrupole: Isotope= 2 I= 1.000 Q= 0.003
1716	Spin-Orbit: Zeff= 1.000
1717	Nuclear Spin-Spin: Gn= 0.000
1718	EPRNMR Input:
1719	rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-Y,DSO-N,PSO-N,FC-N,SD-N
1720	Nucleus: 7H
1721	Hyperfine : Isotope= 1 I= 0.500 P= 533.551
1722	Quadrupole: Isotope= 2 I= 1.000 Q= 0.003
1723	Spin-Orbit: Zeff= 1.000
1724	Nuclear Spin-Spin: Gn= 0.000
1725	EPRNMR Input:
1726	rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-Y,DSO-N,PSO-N,FC-N,SD-N
1727	Nucleus: 9H
1728	Hyperfine : Isotope= 1 I= 0.500 P= 533.551
1729	Quadrupole: Isotope= 2 I= 1.000 Q= 0.003
1730	Spin-Orbit: Zeff= 1.000
1731	Nuclear Spin-Spin: Gn= 0.000
1732	EPRNMR Input:
1733	rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-Y,DSO-N,PSO-N,FC-N,SD-N
1734	Nucleus: 11H
1735	Hyperfine : Isotope= 1 I= 0.500 P= 533.551
1736	Quadrupole: Isotope= 2 I= 1.000 Q= 0.003
1737	Spin-Orbit: Zeff= 1.000
1738	Nuclear Spin-Spin: Gn= 0.000
1739	EPRNMR Input:
1740	rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-Y,DSO-N,PSO-N,FC-N,SD-N
1741	Nucleus: 12H
1742	Hyperfine : Isotope= 1 I= 0.500 P= 533.551
1743	Quadrupole: Isotope= 2 I= 1.000 Q= 0.003
1744	Spin-Orbit: Zeff= 1.000
1745	Nuclear Spin-Spin: Gn= 0.000
1746	EPRNMR Input:
1747	rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-Y,DSO-N,PSO-N,FC-N,SD-N
1748	Nucleus: 13H
1749	Hyperfine : Isotope= 1 I= 0.500 P= 533.551
1750	Quadrupole: Isotope= 2 I= 1.000 Q= 0.003
1751	Spin-Orbit: Zeff= 1.000
1752	Nuclear Spin-Spin: Gn= 0.000
1753	EPRNMR Input:
1754	rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-Y,DSO-N,PSO-N,FC-N,SD-N
1755	Nucleus: 14H
1756	Hyperfine : Isotope= 1 I= 0.500 P= 533.551
1757	Quadrupole: Isotope= 2 I= 1.000 Q= 0.003
1758	Spin-Orbit: Zeff= 1.000
1759	Nuclear Spin-Spin: Gn= 0.000
1760	EPRNMR Input:
1761	rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-Y,DSO-N,PSO-N,FC-N,SD-N
1762	Forming RHS of the CP-SCF equations ...
1763	Calculating right hand sides for GIAO treatment ...
1764	Entering RightHandSide GIAO. ScalHFX= 0.2000 NeedHFX=1
1765	-> 1-electron GIAO integrals will be done analytically
1766	-> RIJCOSX used in SCF. Same chosen for GIAO calculation.
1767	Making grid for GIAO integrations ...
1768
1769	GRID GIAO
1770	---------
1771
1772	General Integration Accuracy IntAcc ... 4.388
1773	Radial Grid Type RadialGrid ... OptM3 with GC (2021)
1774	Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
1775	Angular grid pruning method GridPruning ... 4 (adaptive)
1776	Weight generation scheme WeightScheme... Becke
1777	Basis function cutoff BFCut ... 1.0000e-10
1778	Integration weight cutoff WCut ... 1.0000e-14
1779	Angular grids for H and He will be reduced by one unit
1780	Partially contracted basis set ... off
1781	Rotationally invariant grid construction ... off
1782
1783	Total number of grid points ... 67867
1784	Total number of batches ... 1067
1785	Average number of points per batch ... 63
1786	Average number of grid points per atom ... 4524
1787
1788	One-electron GIAO integrals (SHARK) ... done
1789	Calculating G(B)[P] ... (RI-J: SHARK-ok) (COSX-ok) (add-J+K:ok) => dG/dB done
1790	DFT XC-terms ... done
1791	Forming the GIAO-CPCM matrix ... done (epsilon= 4.90 f(epsilon)= 0.795918)
1792	Extracting occupied and virtual blocks ...
1793	Operator 0 NO= 25 NV= 339
1794	Transforming and RHS contribution ... done
1795	Adding eps_i * S(B)_ai terms ... done
1796	Projecting overlap derivatives ... done
1797	Building G[dS/dB_ij] (COSX) ... done
1798	Transforming to MO basis ... done
1799	Summing G[dS/dB_ij] into RHS contribs. ... done
1800
1801	GIAO profiling information:
1802	Total GIAO time ... 87.6 sec
1803	GIAO 1-electron integrals ... 0.1 sec ( 0.2%)
1804	GIAO G(dS/dB) terms ... 4.5 sec ( 5.1%)
1805	GIAO RI-J ... 26.0 sec ( 29.6%)
1806	GIAO COSX ... 18.6 sec ( 21.2%)
1807	GIAO XC-terms ... 23.8 sec ( 27.1%)
1808	GIAO Solvent terms ... 13.5 sec ( 15.4%)
1809	Right hand side assembly ... 0.0 sec ( 0.0%)
1810
1811	GIAO right hand side done
1812
1813
1814	------------------------------------------------------------------------------
1815	ORCA CP-SCF CALCULATION
1816	------------------------------------------------------------------------------
1817
1818	Input orbitals are from ... /storage/tswift/o5/Toluene.gbw
1819	Input Perturbation ... /storage/tswift/o5/Toluene.pin.tmp
1820	Wavefunction output ... /storage/tswift/o5/Toluene.pout.tmp
1821	Perturbation mode ... Imaginary perturbation
1822	Solver ... POPLE
1823	Max. number of iterations ... 64
1824	Convergence tolerance ... 1.000e-03
1825	Integral handling ... Direct
1826	DFT GridXC ... 1
1827	COSX GridX ... 1
1828	COSX IntAccX ... 3.067
1829	COSX Algorithm ... Auto
1830	Number of perturbations ... 3
1831	Number of operators ... 1
1832	Orbital ranges used for CP-SCF:
1833	Operator 0: Orbitals 0... 24 to 25...363
1834	Variables per perturbation ... 8475
1835	DFT calculation ... on
1836	XC functional terms ... off
1837	Hybrid DFT ... on
1838	Exchange mixing (SCF) ... 0.200
1839	Exchange mixing (CP-SCF) ... 0.200
1840	GGA exch. scaling(SCF) ... 0.720
1841	GGA exch. scaling (CP-SCF) ... 0.720
1842	GGA corr. scaling (SCF) ... 0.810
1843	GGA corr. scaling (CP-SCF) ... 0.810
1844
1845	CP-SCF GRID
1846	-----------
1847
1848	General Integration Accuracy IntAcc ... 3.467
1849	Radial Grid Type RadialGrid ... OptM3 with GC (2021)
1850	Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
1851	Angular grid pruning method GridPruning ... 4 (adaptive)
1852	Weight generation scheme WeightScheme... Becke
1853	Basis function cutoff BFCut ... 1.0000e-10
1854	Integration weight cutoff WCut ... 1.0000e-14
1855	Angular grids for H and He will be reduced by one unit
1856	Partially contracted basis set ... off
1857	Rotationally invariant grid construction ... off
1858
1859	Total number of grid points ... 9808
1860	Total number of batches ... 161
1861	Average number of points per batch ... 60
1862	Average number of grid points per atom ... 654
1863
1864	CP-SCF GRIDX
1865	------------
1866
1867	General Integration Accuracy IntAcc ... 3.067
1868	Radial Grid Type RadialGrid ... OptM3 with GC (2021)
1869	Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
1870	Angular grid pruning method GridPruning ... 4 (adaptive)
1871	Weight generation scheme WeightScheme... Becke
1872	Basis function cutoff BFCut ... 1.0000e-10
1873	Integration weight cutoff WCut ... 1.0000e-14
1874	Angular grids for H and He will be reduced by one unit
1875	Partially contracted basis set ... on
1876	Rotationally invariant grid construction ... off
1877
1878	Total number of grid points ... 4537
1879	Total number of batches ... 80
1880	Average number of points per batch ... 56
1881	Average number of grid points per atom ... 302
1882
1883	Memory available ... 783.9 MB
1884	Memory needed per perturbation ... 11.3 MB
1885	Perturbations treated per batch... 3
1886	Number of batches ... 1
1887	CP-SCF ITERATION 0: 3.7332e-01 ( 4.4 sec 0/ 3 done)
1888	CP-SCF ITERATION 1: 5.7010e-03 ( 4.3 sec 0/ 3 done)
1889	CP-SCF ITERATION 2: 3.9559e-04 ( 4.3 sec 3/ 3 done)
1890	* THE CP-SCF HAS CONVERGED *
1891
1892	Forming final perturbed densities ... done
1893	Transforming perturbed density to AO basis ... done
1894
1895	Magnetic field perturbation calculated in 101.193 sec
1896
1897	---------------
1898	CHEMICAL SHIFTS
1899	---------------
1900
1901	Note: using conversion factor for au to ppm alpha^2/2 = 26.625677252
1902	GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ...done
1903	--------------
1904	Nucleus 0H :
1905	--------------
1906
1907	Diamagnetic contribution to the shielding tensor (ppm) :
1908	32.409 5.907 -0.000
1909	5.609 39.720 0.000
1910	0.000 -0.000 23.100
1911
1912	Paramagnetic contribution to the shielding tensor (ppm):
1913	-5.895 -7.405 0.000
1914	-7.249 -15.452 -0.000
1915	-0.000 0.000 -2.176
1916
1917	Total shielding tensor (ppm):
1918	26.515 -1.499 0.000
1919	-1.640 24.268 0.000
1920	0.000 -0.000 20.924
1921
1922
1923	Diagonalized sT*s matrix:
1924
1925	sDSO 23.100 42.873 29.256 iso= 31.743
1926	sPSO -2.176 -19.412 -1.935 iso= -7.841
1927	--------------- --------------- ---------------
1928	Total 20.924 23.462 27.322 iso= 23.902
1929
1930	--------------
1931	Nucleus 3H :
1932	--------------
1933
1934	Diamagnetic contribution to the shielding tensor (ppm) :
1935	32.986 -3.878 0.000
1936	-7.103 39.651 -0.000
1937	-0.000 0.000 27.758
1938
1939	Paramagnetic contribution to the shielding tensor (ppm):
1940	-5.860 6.661 -0.000
1941	9.204 -15.868 0.000
1942	0.000 -0.000 -6.887
1943
1944	Total shielding tensor (ppm):
1945	27.126 2.783 -0.000
1946	2.100 23.783 0.000
1947	-0.000 0.000 20.870
1948
1949
1950	Diagonalized sT*s matrix:
1951
1952	sDSO 27.758 42.735 29.901 iso= 33.465
1953	sPSO -6.887 -20.240 -1.488 iso= -9.539
1954	--------------- --------------- ---------------
1955	Total 20.870 22.495 28.413 iso= 23.926
1956
1957	--------------
1958	Nucleus 7H :
1959	--------------
1960
1961	Diamagnetic contribution to the shielding tensor (ppm) :
1962	33.134 4.186 -0.000
1963	8.910 41.019 0.000
1964	0.000 0.000 24.847
1965
1966	Paramagnetic contribution to the shielding tensor (ppm):
1967	-5.948 -7.462 -0.000
1968	-11.190 -17.398 -0.000
1969	-0.000 -0.000 -4.175
1970
1971	Total shielding tensor (ppm):
1972	27.186 -3.276 -0.000
1973	-2.280 23.622 0.000
1974	0.000 -0.000 20.672
1975
1976
1977	Diagonalized sT*s matrix:
1978
1979	sDSO 24.847 44.720 29.433 iso= 33.000
1980	sPSO -4.175 -22.615 -0.730 iso= -9.173
1981	--------------- --------------- ---------------
1982	Total 20.672 22.104 28.704 iso= 23.827
1983
1984	--------------
1985	Nucleus 9H :
1986	--------------
1987
1988	Diamagnetic contribution to the shielding tensor (ppm) :
1989	32.396 -5.804 0.000
1990	-5.439 40.111 0.000
1991	0.000 0.000 22.903
1992
1993	Paramagnetic contribution to the shielding tensor (ppm):
1994	-5.947 7.363 -0.000
1995	7.025 -15.879 -0.000
1996	-0.000 -0.000 -2.042
1997
1998	Total shielding tensor (ppm):
1999	26.450 1.560 0.000
2000	1.586 24.233 -0.000
2001	-0.000 0.000 20.861
2002
2003
2004	Diagonalized sT*s matrix:
2005
2006	sDSO 22.903 43.071 29.437 iso= 31.803
2007	sPSO -2.042 -19.654 -2.171 iso= -7.956
2008	--------------- --------------- ---------------
2009	Total 20.861 23.417 27.265 iso= 23.848
2010
2011	--------------
2012	Nucleus 11H :
2013	--------------
2014
2015	Diamagnetic contribution to the shielding tensor (ppm) :
2016	42.469 0.007 -0.000
2017	0.008 29.496 0.000
2018	0.000 -0.000 22.083
2019
2020	Paramagnetic contribution to the shielding tensor (ppm):
2021	-18.565 -0.050 0.000
2022	-0.029 -2.305 -0.000
2023	-0.000 0.000 -1.022
2024
2025	Total shielding tensor (ppm):
2026	23.904 -0.043 0.000
2027	-0.021 27.192 0.000
2028	0.000 -0.000 21.061
2029
2030
2031	Diagonalized sT*s matrix:
2032
2033	sDSO 22.083 42.468 29.497 iso= 31.350
2034	sPSO -1.022 -18.564 -2.305 iso= -7.297
2035	--------------- --------------- ---------------
2036	Total 21.061 23.904 27.192 iso= 24.052
2037
2038	--------------
2039	Nucleus 12H :
2040	--------------
2041
2042	Diamagnetic contribution to the shielding tensor (ppm) :
2043	31.777 -5.395 0.000
2044	-6.494 31.702 -0.000
2045	-0.000 0.000 21.830
2046
2047	Paramagnetic contribution to the shielding tensor (ppm):
2048	-0.895 1.745 -0.000
2049	5.448 0.848 0.000
2050	-0.000 -0.000 2.765
2051
2052	Total shielding tensor (ppm):
2053	30.882 -3.650 -0.000
2054	-1.046 32.550 -0.000
2055	-0.000 0.000 24.595
2056
2057
2058	Diagonalized sT*s matrix:
2059
2060	sDSO 21.830 26.238 37.241 iso= 28.436
2061	sPSO 2.765 2.988 -3.035 iso= 0.906
2062	--------------- --------------- ---------------
2063	Total 24.595 29.227 34.206 iso= 29.342
2064
2065	--------------
2066	Nucleus 13H :
2067	--------------
2068
2069	Diamagnetic contribution to the shielding tensor (ppm) :
2070	31.448 2.170 5.996
2071	3.039 24.305 4.435
2072	6.526 4.499 27.251
2073
2074	Paramagnetic contribution to the shielding tensor (ppm):
2075	-1.083 -0.547 -2.824
2076	-2.595 3.613 -1.965
2077	-2.261 -1.518 0.947
2078
2079	Total shielding tensor (ppm):
2080	30.365 1.623 3.171
2081	0.444 27.918 2.471
2082	4.265 2.981 28.198
2083
2084
2085	Diagonalized sT*s matrix:
2086
2087	sDSO 20.948 24.446 37.610 iso= 27.668
2088	sPSO 3.563 3.356 -3.442 iso= 1.159
2089	--------------- --------------- ---------------
2090	Total 24.512 27.802 34.168 iso= 28.827
2091
2092	--------------
2093	Nucleus 14H :
2094	--------------
2095
2096	Diamagnetic contribution to the shielding tensor (ppm) :
2097	31.448 2.170 -5.996
2098	3.039 24.306 -4.435
2099	-6.526 -4.499 27.251
2100
2101	Paramagnetic contribution to the shielding tensor (ppm):
2102	-1.083 -0.547 2.824
2103	-2.595 3.612 1.964
2104	2.261 1.518 0.947
2105
2106	Total shielding tensor (ppm):
2107	30.365 1.623 -3.171
2108	0.444 27.918 -2.471
2109	-4.265 -2.981 28.198
2110
2111
2112	Diagonalized sT*s matrix:
2113
2114	sDSO 20.948 24.446 37.610 iso= 27.668
2115	sPSO 3.563 3.356 -3.442 iso= 1.159
2116	--------------- --------------- ---------------
2117	Total 24.512 27.802 34.168 iso= 28.827
2118
2119
2120
2121	--------------------------------
2122	CHEMICAL SHIELDING SUMMARY (ppm)
2123	--------------------------------
2124
2125
2126	Nucleus Element Isotropic Anisotropy
2127	------- ------- ------------ ------------
2128	0 H 23.902 5.129
2129	3 H 23.926 6.730
2130	7 H 23.827 7.316
2131	9 H 23.848 5.126
2132	11 H 24.052 4.710
2133	12 H 29.342 7.295
2134	13 H 28.827 8.011
2135	14 H 28.827 8.011
2136
2137
2138
2139
2140	-----------------------------------------------------------------------
2141	NMR SPIN-SPIN COUPLING CONSTANTS
2142	================================
2143
2144	Number of nuclear pairs to calculate something: 22
2145	----
2146	Number of nuclear pairs to calculate DSO terms: 22
2147	Number of nuclear pairs to calculate PSO terms: 22
2148	Number of nuclear pairs to calculate FC terms: 22
2149	Number of nuclear pairs to calculate SD terms: 22
2150	Number of nuclear pairs to calculate SD/FC terms: 22
2151	----
2152	Number of nuclei to calculate PSO perturbations: 6
2153	Number of nuclei to calculate SD/FC perturbations: 6
2154	-----------------------------------------------------------------------
2155
2156	Performing DSO num. integration ... (22 pairs) done ( 1.0 sec)
2157
2158	Calculating PSO perturbations (SHARK)... done ( 0.8 sec)
2159	Calculating SD/FC perturbations (SHARK)... done ( 1.0 sec)
2160
2161	Solving PSO CP-SCF equations ...
2162	Calling the CP-SCF program in parallel mode
2163
2164	------------------------------------------------------------------------------
2165	ORCA CP-SCF CALCULATION
2166	------------------------------------------------------------------------------
2167
2168	Input orbitals are from ... /storage/tswift/o5/Toluene.gbw
2169	Input Perturbation ... /storage/tswift/o5/Toluene.nmr_ssim.pinp.tmp
2170	Wavefunction output ... /storage/tswift/o5/Toluene.nmr_ssim.pout.tmp.proc0
2171	Perturbation mode ... Imaginary perturbation
2172	Solver ... POPLE
2173	Max. number of iterations ... 64
2174	Convergence tolerance ... 1.000e-03
2175	Integral handling ... Direct
2176	DFT GridXC ... 1
2177	COSX GridX ... 1
2178	COSX IntAccX ... 3.067
2179	COSX Algorithm ... Auto
2180	Number of perturbations ... 18
2181	Number of operators ... 1
2182	Orbital ranges used for CP-SCF:
2183	Operator 0: Orbitals 0... 24 to 25...363
2184	Variables per perturbation ... 8475
2185	DFT calculation ... on
2186	XC functional terms ... off
2187	Hybrid DFT ... on
2188	Exchange mixing (SCF) ... 0.200
2189	Exchange mixing (CP-SCF) ... 0.200
2190	GGA exch. scaling(SCF) ... 0.720
2191	GGA exch. scaling (CP-SCF) ... 0.720
2192	GGA corr. scaling (SCF) ... 0.810
2193	GGA corr. scaling (CP-SCF) ... 0.810
2194
2195	CP-SCF GRID
2196	-----------
2197
2198	General Integration Accuracy IntAcc ... 3.467
2199	Radial Grid Type RadialGrid ... OptM3 with GC (2021)
2200	Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
2201	Angular grid pruning method GridPruning ... 4 (adaptive)
2202	Weight generation scheme WeightScheme... Becke
2203	Basis function cutoff BFCut ... 1.0000e-10
2204	Integration weight cutoff WCut ... 1.0000e-14
2205	Angular grids for H and He will be reduced by one unit
2206	Partially contracted basis set ... off
2207	Rotationally invariant grid construction ... off
2208
2209	Total number of grid points ... 9808
2210	Total number of batches ... 161
2211	Average number of points per batch ... 60
2212	Average number of grid points per atom ... 654
2213
2214	CP-SCF GRIDX
2215	------------
2216
2217	General Integration Accuracy IntAcc ... 3.067
2218	Radial Grid Type RadialGrid ... OptM3 with GC (2021)
2219	Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
2220	Angular grid pruning method GridPruning ... 4 (adaptive)
2221	Weight generation scheme WeightScheme... Becke
2222	Basis function cutoff BFCut ... 1.0000e-10
2223	Integration weight cutoff WCut ... 1.0000e-14
2224	Angular grids for H and He will be reduced by one unit
2225	Partially contracted basis set ... on
2226	Rotationally invariant grid construction ... off
2227
2228	Total number of grid points ... 4537
2229	Total number of batches ... 80
2230	Average number of points per batch ... 56
2231	Average number of grid points per atom ... 302
2232
2233	Memory available ... 784.2 MB
2234	Memory needed per perturbation ... 11.3 MB
2235	Perturbations treated per batch... 18
2236	Number of batches ... 1
2237	CP-SCF ITERATION 0: 3.1510e-02 ( 11.3 sec 0/ 18 done)
2238	CP-SCF ITERATION 1: 1.2494e-03 ( 11.4 sec 14/ 18 done)
2239	CP-SCF ITERATION 2: 5.7806e-05 ( 4.7 sec 18/ 18 done)
2240	* THE CP-SCF HAS CONVERGED *
2241
2242	Returned from CP-SCF ( 27.8 sec)
2243	Solving FC/SD CP-SCF equations ...
2244	Calling the CP-SCF program in parallel mode
2245
2246	------------------------------------------------------------------------------
2247	ORCA CP-SCF CALCULATION
2248	------------------------------------------------------------------------------
2249
2250	Input orbitals are from ... /storage/tswift/o5/Toluene_uhf.gbw
2251	Input Perturbation ... /storage/tswift/o5/Toluene.nmr_ssre.pinp.tmp
2252	Wavefunction output ... /storage/tswift/o5/Toluene.nmr_ssre.pout.tmp.proc0
2253	Perturbation mode ... Real perturbation (singlet)
2254	Solver ... POPLE
2255	Max. number of iterations ... 64
2256	Convergence tolerance ... 1.000e-03
2257	Integral handling ... Direct
2258	DFT GridXC ... 1
2259	COSX GridX ... 1
2260	COSX IntAccX ... 3.067
2261	COSX Algorithm ... Auto
2262	Number of perturbations ... 42
2263	Number of operators ... 2
2264	Orbital ranges used for CP-SCF:
2265	Operator 0: Orbitals 0... 24 to 25...363
2266	Operator 1: Orbitals 0... 24 to 25...363
2267	Variables per perturbation ... 16950
2268	DFT calculation ... on
2269	XC functional terms ... on
2270	Exchange functional (SCF) ... B88
2271	Exchange functional (CP-SCF) ... B88
2272	X-Alpha parameter XAlpha (SCF) ... 0.666667
2273	X-Alpha parameter XAlpha (CP-SCF) ... 0.666667
2274	Becke's b parameter XBeta (SCF) ... 0.004200
2275	Becke's b parameter XBeta (CP-SCF) ... 0.004200
2276	Correlation functional (SCF) ... LYP
2277	Correlation functional (CP-SCF) ... LYP
2278	LDA part of GGA corr. LDAOpt (SCF) ... VWN-5
2279	LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5
2280	Hybrid DFT ... on
2281	Exchange mixing (SCF) ... 0.200
2282	Exchange mixing (CP-SCF) ... 0.200
2283	GGA exch. scaling(SCF) ... 0.720
2284	GGA exch. scaling (CP-SCF) ... 0.720
2285	GGA corr. scaling (SCF) ... 0.810
2286	GGA corr. scaling (CP-SCF) ... 0.810
2287
2288	CP-SCF GRID
2289	-----------
2290
2291	General Integration Accuracy IntAcc ... 3.467
2292	Radial Grid Type RadialGrid ... OptM3 with GC (2021)
2293	Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
2294	Angular grid pruning method GridPruning ... 4 (adaptive)
2295	Weight generation scheme WeightScheme... Becke
2296	Basis function cutoff BFCut ... 1.0000e-10
2297	Integration weight cutoff WCut ... 1.0000e-14
2298	Angular grids for H and He will be reduced by one unit
2299	Partially contracted basis set ... off
2300	Rotationally invariant grid construction ... off
2301
2302	Total number of grid points ... 9808
2303	Total number of batches ... 161
2304	Average number of points per batch ... 60
2305	Average number of grid points per atom ... 654
2306
2307	CP-SCF GRIDX
2308	------------
2309
2310	General Integration Accuracy IntAcc ... 3.067
2311	Radial Grid Type RadialGrid ... OptM3 with GC (2021)
2312	Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50)
2313	Angular grid pruning method GridPruning ... 4 (adaptive)
2314	Weight generation scheme WeightScheme... Becke
2315	Basis function cutoff BFCut ... 1.0000e-10
2316	Integration weight cutoff WCut ... 1.0000e-14
2317	Angular grids for H and He will be reduced by one unit
2318	Partially contracted basis set ... on
2319	Rotationally invariant grid construction ... off
2320
2321	Total number of grid points ... 4537
2322	Total number of batches ... 80
2323	Average number of points per batch ... 56
2324	Average number of grid points per atom ... 302
2325
2326	Recalculating density on grid ... done
2327	Calculating the xc-kernel ... done
2328	Memory available ... 710.1 MB
2329	Memory needed per perturbation ... 9.7 MB
2330	Perturbations treated per batch... 42
2331	Number of batches ... 1
2332	CP-SCF ITERATION 0: 4.2015e-01 ( 57.7 sec 0/ 42 done)
2333	CP-SCF ITERATION 1: 5.2059e-02 ( 58.1 sec 0/ 42 done)
2334	CP-SCF ITERATION 2: 1.9274e-02 ( 59.1 sec 16/ 42 done)
2335	CP-SCF ITERATION 3: 5.0558e-03 ( 41.0 sec 26/ 42 done)
2336	CP-SCF ITERATION 4: 1.1692e-03 ( 29.0 sec 37/ 42 done)
2337	CP-SCF ITERATION 5: 1.3028e-04 ( 12.2 sec 42/ 42 done)
2338	* THE CP-SCF HAS CONVERGED *
2339
2340	Returned from CP-SCF ( 258.0 sec)
2341	Processing PSO nuclear pairs ... done ( 2.3 sec)
2342	Processing SD/FC nuclear pairs ... done ( 1.4 sec)
2343	================================
2344	Nucleus = H 0 interacts with:
2345	H 3, H 7, H 9, H 11, H 12
2346	================================
2347
2348
2349	-----------------------------------------------------------
2350	NUCLEUS A = H 0 NUCLEUS B = H 3
2351	( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4682
2352	-----------------------------------------------------------
2353
2354	Diamagnetic contribution (Hz):
2355	3.8834 -3.9059 0.0000
2356	3.6732 -3.6579 -0.0000
2357	-0.0000 -0.0000 -1.2576
2358	Paramagnetic contribution (Hz):
2359	-2.8178 3.8106 -0.0000
2360	-4.0210 2.5998 0.0000
2361	0.0000 0.0000 0.7007
2362	Fermi-contact contribution (Hz):
2363	6.6030 0.0000 0.0000
2364	0.0000 6.6030 0.0000
2365	0.0000 0.0000 6.6030
2366	Spin-dipolar contribution (Hz):
2367	0.1769 0.2600 -0.0000
2368	-0.2647 0.1184 0.0000
2369	-0.0000 -0.0000 -0.0838
2370	Spin-dipolar/Fermi contact cross term contribution (Hz):
2371	-0.2732 0.0120 -0.0000
2372	0.0120 0.0608 -0.0000
2373	-0.0000 -0.0000 0.2059
2374
2375	Total spin-spin coupling tensor (Hz):
2376	7.5724 0.1767 -0.0000
2377	-0.6004 5.7242 -0.0000
2378	-0.0000 -0.0000 6.1683
2379
2380	Diagonalized sT*s matrix:
2381
2382	ssDSO -3.625 -1.258 3.850 iso= -0.344
2383	ssPSO 2.545 0.701 -2.763 iso= 0.161
2384	ssFC 6.603 6.603 6.603 iso= 6.603
2385	ssSD 0.118 -0.084 0.177 iso= 0.071
2386	ssSD/FC 0.061 0.206 -0.273 iso= -0.002
2387	--------------- --------------- --------------- ----------------
2388	Total 5.702 6.168 7.595 iso= 6.488
2389
2390
2391	-----------------------------------------------------------
2392	NUCLEUS A = H 0 NUCLEUS B = H 7
2393	( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9618
2394	-----------------------------------------------------------
2395
2396	Diamagnetic contribution (Hz):
2397	-2.3110 1.7130 -0.0000
2398	1.5669 -0.3158 -0.0000
2399	-0.0000 -0.0000 -2.8884
2400	Paramagnetic contribution (Hz):
2401	2.2155 1.4593 0.0000
2402	1.6169 0.3509 -0.0000
2403	-0.0000 -0.0000 2.8063
2404	Fermi-contact contribution (Hz):
2405	0.6933 0.0000 0.0000
2406	0.0000 0.6933 0.0000
2407	0.0000 0.0000 0.6933
2408	Spin-dipolar contribution (Hz):
2409	0.2040 -0.0257 0.0000
2410	-0.0299 0.1706 0.0000
2411	-0.0000 -0.0000 0.0191
2412	Spin-dipolar/Fermi contact cross term contribution (Hz):
2413	-0.2041 0.2058 -0.0000
2414	0.2058 0.0466 -0.0000
2415	-0.0000 -0.0000 0.1580
2416
2417	Total spin-spin coupling tensor (Hz):
2418	0.5976 3.3523 0.0000
2419	3.3597 0.9456 -0.0000
2420	-0.0000 -0.0000 0.7883
2421
2422	Diagonalized sT*s matrix:
2423
2424	ssDSO -2.888 -2.998 0.372 iso= -1.838
2425	ssPSO 2.806 -0.209 2.776 iso= 1.791
2426	ssFC 0.693 0.693 0.693 iso= 0.693
2427	ssSD 0.019 0.216 0.159 iso= 0.131
2428	ssSD/FC 0.158 -0.290 0.133 iso= 0.000
2429	--------------- --------------- --------------- ----------------
2430	Total 0.788 -2.589 4.132 iso= 0.777
2431
2432
2433	-----------------------------------------------------------
2434	NUCLEUS A = H 0 NUCLEUS B = H 9
2435	( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2957
2436	-----------------------------------------------------------
2437
2438	Diamagnetic contribution (Hz):
2439	-3.5122 1.0844 -0.0000
2440	-1.0628 0.9015 0.0000
2441	-0.0000 -0.0000 -2.9854
2442	Paramagnetic contribution (Hz):
2443	3.3528 -0.9773 0.0000
2444	0.9980 -0.7596 -0.0000
2445	-0.0000 0.0000 2.8693
2446	Fermi-contact contribution (Hz):
2447	1.3050 0.0000 0.0000
2448	0.0000 1.3050 0.0000
2449	0.0000 0.0000 1.3050
2450	Spin-dipolar contribution (Hz):
2451	0.0250 -0.0883 -0.0000
2452	0.0914 0.0207 -0.0000
2453	0.0000 -0.0000 0.0025
2454	Spin-dipolar/Fermi contact cross term contribution (Hz):
2455	0.1738 0.0007 0.0000
2456	0.0007 -0.3815 -0.0000
2457	0.0000 -0.0000 0.2057
2458
2459	Total spin-spin coupling tensor (Hz):
2460	1.3444 0.0195 0.0000
2461	0.0273 1.0861 -0.0000
2462	0.0000 -0.0000 1.3970
2463
2464	Diagonalized sT*s matrix:
2465
2466	ssDSO 0.865 -3.476 -2.985 iso= -1.865
2467	ssPSO -0.730 3.323 2.869 iso= 1.821
2468	ssFC 1.305 1.305 1.305 iso= 1.305
2469	ssSD 0.020 0.025 0.003 iso= 0.016
2470	ssSD/FC -0.377 0.170 0.206 iso= -0.001
2471	--------------- --------------- --------------- ----------------
2472	Total 1.084 1.346 1.397 iso= 1.276
2473
2474
2475	-----------------------------------------------------------
2476	NUCLEUS A = H 0 NUCLEUS B = H 11
2477	( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4806
2478	-----------------------------------------------------------
2479
2480	Diamagnetic contribution (Hz):
2481	-1.9035 0.4655 0.0000
2482	-7.0338 1.9464 -0.0000
2483	0.0000 -0.0000 -1.4196
2484	Paramagnetic contribution (Hz):
2485	1.3626 -6.2503 0.0000
2486	1.5124 -1.4106 -0.0000
2487	-0.0000 0.0000 0.8660
2488	Fermi-contact contribution (Hz):
2489	6.7564 0.0000 0.0000
2490	0.0000 6.7564 0.0000
2491	0.0000 0.0000 6.7564
2492	Spin-dipolar contribution (Hz):
2493	0.1239 -0.2963 -0.0000
2494	0.2476 0.1483 -0.0000
2495	0.0000 0.0000 -0.0823
2496	Spin-dipolar/Fermi contact cross term contribution (Hz):
2497	-0.0119 0.1616 -0.0000
2498	0.1616 -0.2018 -0.0000
2499	-0.0000 -0.0000 0.2205
2500
2501	Total spin-spin coupling tensor (Hz):
2502	6.3276 -5.9195 -0.0000
2503	-5.1122 7.2387 -0.0000
2504	-0.0000 -0.0000 6.3410
2505
2506	Diagonalized sT*s matrix:
2507
2508	ssDSO -3.502 -1.420 3.545 iso= -0.459
2509	ssPSO -2.173 0.866 2.125 iso= 0.273
2510	ssFC 6.756 6.756 6.756 iso= 6.756
2511	ssSD 0.110 -0.082 0.162 iso= 0.063
2512	ssSD/FC 0.067 0.220 -0.280 iso= 0.002
2513	--------------- --------------- --------------- ----------------
2514	Total 1.258 6.341 12.308 iso= 6.636
2515
2516
2517	-----------------------------------------------------------
2518	NUCLEUS A = H 0 NUCLEUS B = H 12
2519	( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7020
2520	-----------------------------------------------------------
2521
2522	Diamagnetic contribution (Hz):
2523	0.6575 -0.6798 -0.0000
2524	1.8005 -1.6915 -0.0000
2525	-0.0000 -0.0000 -1.3014
2526	Paramagnetic contribution (Hz):
2527	-0.5141 1.6960 -0.0000
2528	-0.6980 1.6190 0.0000
2529	-0.0000 0.0000 1.2266
2530	Fermi-contact contribution (Hz):
2531	0.0842 0.0000 0.0000
2532	0.0000 0.0842 0.0000
2533	0.0000 0.0000 0.0842
2534	Spin-dipolar contribution (Hz):
2535	-0.0016 -0.0011 0.0000
2536	0.0020 0.0058 0.0000
2537	0.0000 0.0000 0.0109
2538	Spin-dipolar/Fermi contact cross term contribution (Hz):
2539	-0.0594 0.0125 0.0000
2540	0.0125 -0.0000 0.0000
2541	0.0000 0.0000 0.0598
2542
2543	Total spin-spin coupling tensor (Hz):
2544	0.1666 1.0275 0.0000
2545	1.1170 0.0175 0.0000
2546	0.0000 0.0000 0.0801
2547
2548	Diagonalized sT*s matrix:
2549
2550	ssDSO -1.301 -1.588 0.554 iso= -0.778
2551	ssPSO 1.227 0.652 0.453 iso= 0.777
2552	ssFC 0.084 0.084 0.084 iso= 0.084
2553	ssSD 0.011 0.004 0.001 iso= 0.005
2554	ssSD/FC 0.060 -0.026 -0.034 iso= 0.000
2555	--------------- --------------- --------------- ----------------
2556	Total 0.080 -0.875 1.059 iso= 0.088
2557
2558	================================
2559	Nucleus = H 3 interacts with:
2560	H 7, H 9, H 11, H 12, H 13, H 14
2561	================================
2562
2563
2564	-----------------------------------------------------------
2565	NUCLEUS A = H 3 NUCLEUS B = H 7
2566	( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3127
2567	-----------------------------------------------------------
2568
2569	Diamagnetic contribution (Hz):
2570	-3.7054 -0.8277 -0.0000
2571	0.8591 1.0151 -0.0000
2572	-0.0000 -0.0000 -3.0845
2573	Paramagnetic contribution (Hz):
2574	3.5487 0.7927 -0.0000
2575	-0.7646 -0.9024 0.0000
2576	-0.0000 -0.0000 2.9624
2577	Fermi-contact contribution (Hz):
2578	1.9180 0.0000 0.0000
2579	0.0000 1.9180 0.0000
2580	0.0000 0.0000 1.9180
2581	Spin-dipolar contribution (Hz):
2582	0.0229 0.0843 0.0000
2583	-0.0844 0.0177 -0.0000
2584	-0.0000 0.0000 0.0009
2585	Spin-dipolar/Fermi contact cross term contribution (Hz):
2586	0.1570 -0.0048 0.0000
2587	-0.0048 -0.3516 0.0000
2588	0.0000 0.0000 0.1991
2589
2590	Total spin-spin coupling tensor (Hz):
2591	1.9413 0.0445 0.0000
2592	0.0054 1.6968 0.0000
2593	-0.0000 -0.0000 1.9960
2594
2595	Diagonalized sT*s matrix:
2596
2597	ssDSO 0.959 -3.649 -3.084 iso= -1.925
2598	ssPSO -0.855 3.502 2.962 iso= 1.870
2599	ssFC 1.918 1.918 1.918 iso= 1.918
2600	ssSD 0.018 0.023 0.001 iso= 0.014
2601	ssSD/FC -0.345 0.150 0.199 iso= 0.002
2602	--------------- --------------- --------------- ----------------
2603	Total 1.694 1.944 1.996 iso= 1.878
2604
2605
2606	-----------------------------------------------------------
2607	NUCLEUS A = H 3 NUCLEUS B = H 9
2608	( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9630
2609	-----------------------------------------------------------
2610
2611	Diamagnetic contribution (Hz):
2612	-2.3293 -1.5523 -0.0000
2613	-1.7020 -0.2970 0.0000
2614	0.0000 -0.0000 -2.8868
2615	Paramagnetic contribution (Hz):
2616	2.2333 -1.6076 -0.0000
2617	-1.4450 0.3368 -0.0000
2618	-0.0000 0.0000 2.8037
2619	Fermi-contact contribution (Hz):
2620	0.6514 0.0000 0.0000
2621	0.0000 0.6514 0.0000
2622	0.0000 0.0000 0.6514
2623	Spin-dipolar contribution (Hz):
2624	0.1946 0.0318 -0.0000
2625	0.0229 0.1596 0.0000
2626	0.0000 -0.0000 0.0185
2627	Spin-dipolar/Fermi contact cross term contribution (Hz):
2628	-0.2029 -0.1882 0.0000
2629	-0.1882 0.0433 -0.0000
2630	0.0000 -0.0000 0.1564
2631
2632	Total spin-spin coupling tensor (Hz):
2633	0.5471 -3.3164 0.0000
2634	-3.3123 0.8942 0.0000
2635	0.0000 0.0000 0.7432
2636
2637	Diagonalized sT*s matrix:
2638
2639	ssDSO -2.887 -2.994 0.368 iso= -1.838
2640	ssPSO 2.804 -0.187 2.757 iso= 1.791
2641	ssFC 0.651 0.651 0.651 iso= 0.651
2642	ssSD 0.018 0.205 0.149 iso= 0.124
2643	ssSD/FC 0.156 -0.274 0.115 iso= -0.001
2644	--------------- --------------- --------------- ----------------
2645	Total 0.743 -2.598 4.040 iso= 0.728
2646
2647
2648	-----------------------------------------------------------
2649	NUCLEUS A = H 3 NUCLEUS B = H 11
2650	( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2914
2651	-----------------------------------------------------------
2652
2653	Diamagnetic contribution (Hz):
2654	-0.2459 -0.8319 0.0000
2655	-3.0447 -2.3069 -0.0000
2656	0.0000 -0.0000 -2.9311
2657	Paramagnetic contribution (Hz):
2658	0.3207 -2.8302 -0.0000
2659	-0.7724 2.2227 0.0000
2660	0.0000 0.0000 2.8179
2661	Fermi-contact contribution (Hz):
2662	1.1900 0.0000 0.0000
2663	0.0000 1.1900 0.0000
2664	0.0000 0.0000 1.1900
2665	Spin-dipolar contribution (Hz):
2666	0.0218 -0.0874 0.0000
2667	0.0922 0.0236 0.0000
2668	-0.0000 0.0000 0.0036
2669	Spin-dipolar/Fermi contact cross term contribution (Hz):
2670	-0.2411 0.2398 -0.0000
2671	0.2398 0.0372 0.0000
2672	-0.0000 0.0000 0.2084
2673
2674	Total spin-spin coupling tensor (Hz):
2675	1.0456 -3.5097 -0.0000
2676	-3.4851 1.1666 0.0000
2677	0.0000 0.0000 1.2888
2678
2679	Diagonalized sT*s matrix:
2680
2681	ssDSO -2.931 -3.185 0.632 iso= -1.828
2682	ssPSO 2.818 -0.556 3.099 iso= 1.787
2683	ssFC 1.190 1.190 1.190 iso= 1.190
2684	ssSD 0.004 0.025 0.020 iso= 0.016
2685	ssSD/FC 0.208 0.134 -0.338 iso= 0.001
2686	--------------- --------------- --------------- ----------------
2687	Total 1.289 -2.392 4.604 iso= 1.167
2688
2689
2690	-----------------------------------------------------------
2691	NUCLEUS A = H 3 NUCLEUS B = H 12
2692	( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3903
2693	-----------------------------------------------------------
2694
2695	Diamagnetic contribution (Hz):
2696	2.5712 -1.4107 -0.0000
2697	4.9232 0.7479 -0.0000
2698	-0.0000 -0.0000 1.9077
2699	Paramagnetic contribution (Hz):
2700	-1.9643 4.1611 -0.0000
2701	-1.9950 -0.9233 -0.0000
2702	-0.0000 0.0000 -2.3447
2703	Fermi-contact contribution (Hz):
2704	-0.4240 0.0000 0.0000
2705	0.0000 -0.4240 0.0000
2706	0.0000 0.0000 -0.4240
2707	Spin-dipolar contribution (Hz):
2708	0.1108 -0.0997 0.0000
2709	0.1282 0.1110 0.0000
2710	0.0000 -0.0000 -0.0059
2711	Spin-dipolar/Fermi contact cross term contribution (Hz):
2712	0.3809 0.5719 -0.0000
2713	0.5719 -0.2765 0.0000
2714	-0.0000 0.0000 -0.1046
2715
2716	Total spin-spin coupling tensor (Hz):
2717	0.6747 3.2226 -0.0000
2718	3.6283 -0.7648 0.0000
2719	-0.0000 0.0000 -0.9714
2720
2721	Diagonalized sT*s matrix:
2722
2723	ssDSO 1.908 1.555 1.764 iso= 1.742
2724	ssPSO -2.345 -0.522 -2.365 iso= -1.744
2725	ssFC -0.424 -0.424 -0.424 iso= -0.424
2726	ssSD -0.006 0.117 0.105 iso= 0.072
2727	ssSD/FC -0.105 -0.011 0.115 iso= -0.000
2728	--------------- --------------- --------------- ----------------
2729	Total -0.971 0.714 -0.805 iso= -0.354
2730
2731
2732	-----------------------------------------------------------
2733	NUCLEUS A = H 3 NUCLEUS B = H 13
2734	( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4950
2735	-----------------------------------------------------------
2736
2737	Diamagnetic contribution (Hz):
2738	-1.9162 0.5076 0.9594
2739	3.0870 0.4677 2.3282
2740	0.1916 0.2110 -1.7028
2741	Paramagnetic contribution (Hz):
2742	1.8622 2.7871 0.1104
2743	0.2388 -0.3148 0.0864
2744	0.9006 2.2295 1.5043
2745	Fermi-contact contribution (Hz):
2746	-1.1000 0.0000 0.0000
2747	0.0000 -1.1000 0.0000
2748	0.0000 0.0000 -1.1000
2749	Spin-dipolar contribution (Hz):
2750	-0.0215 0.0101 -0.0086
2751	-0.0234 -0.0065 -0.0396
2752	0.0084 0.0160 0.0079
2753	Spin-dipolar/Fermi contact cross term contribution (Hz):
2754	0.0324 0.0944 -0.0280
2755	0.0944 -0.1215 0.1780
2756	-0.0280 0.1780 0.0914
2757
2758	Total spin-spin coupling tensor (Hz):
2759	-1.1431 3.3993 1.0332
2760	3.3968 -1.0751 2.5529
2761	1.0726 2.6344 -1.1992
2762
2763	Diagonalized sT*s matrix:
2764
2765	ssDSO -2.309 1.644 -2.486 iso= -1.050
2766	ssPSO 1.136 3.019 -1.103 iso= 1.017
2767	ssFC -1.100 -1.100 -1.100 iso= -1.100
2768	ssSD -0.001 -0.021 0.002 iso= -0.007
2769	ssSD/FC 0.088 0.145 -0.231 iso= 0.001
2770	--------------- --------------- --------------- ----------------
2771	Total -2.186 3.687 -4.919 iso= -1.139
2772
2773
2774	-----------------------------------------------------------
2775	NUCLEUS A = H 3 NUCLEUS B = H 14
2776	( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4950
2777	-----------------------------------------------------------
2778
2779	Diamagnetic contribution (Hz):
2780	-1.9162 0.5076 -0.9594
2781	3.0870 0.4677 -2.3282
2782	-0.1916 -0.2110 -1.7028
2783	Paramagnetic contribution (Hz):
2784	1.8622 2.7871 -0.1104
2785	0.2388 -0.3148 -0.0864
2786	-0.9006 -2.2295 1.5043
2787	Fermi-contact contribution (Hz):
2788	-1.1000 0.0000 0.0000
2789	0.0000 -1.1000 0.0000
2790	0.0000 0.0000 -1.1000
2791	Spin-dipolar contribution (Hz):
2792	-0.0215 0.0101 0.0086
2793	-0.0234 -0.0065 0.0396
2794	-0.0084 -0.0160 0.0079
2795	Spin-dipolar/Fermi contact cross term contribution (Hz):
2796	0.0324 0.0944 0.0280
2797	0.0944 -0.1215 -0.1780
2798	0.0280 -0.1780 0.0914
2799
2800	Total spin-spin coupling tensor (Hz):
2801	-1.1431 3.3993 -1.0332
2802	3.3968 -1.0751 -2.5529
2803	-1.0726 -2.6344 -1.1992
2804
2805	Diagonalized sT*s matrix:
2806
2807	ssDSO -2.309 1.644 -2.486 iso= -1.050
2808	ssPSO 1.136 3.019 -1.103 iso= 1.017
2809	ssFC -1.100 -1.100 -1.100 iso= -1.100
2810	ssSD -0.001 -0.021 0.002 iso= -0.007
2811	ssSD/FC 0.088 0.145 -0.231 iso= 0.001
2812	--------------- --------------- --------------- ----------------
2813	Total -2.186 3.687 -4.919 iso= -1.139
2814
2815	================================
2816	Nucleus = H 7 interacts with:
2817	H 9, H 11, H 12, H 13, H 14
2818	================================
2819
2820
2821	-----------------------------------------------------------
2822	NUCLEUS A = H 7 NUCLEUS B = H 9
2823	( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4712
2824	-----------------------------------------------------------
2825
2826	Diamagnetic contribution (Hz):
2827	3.8757 -3.7142 -0.0000
2828	3.8545 -3.6646 0.0000
2829	-0.0000 0.0000 -1.2701
2830	Paramagnetic contribution (Hz):
2831	-2.8124 3.9920 -0.0000
2832	-3.8427 2.5917 0.0000
2833	-0.0000 0.0000 0.7173
2834	Fermi-contact contribution (Hz):
2835	6.6985 0.0000 0.0000
2836	0.0000 6.6985 0.0000
2837	0.0000 0.0000 6.6985
2838	Spin-dipolar contribution (Hz):
2839	0.1712 0.2712 -0.0000
2840	-0.2697 0.1109 -0.0000
2841	-0.0000 0.0000 -0.0854
2842	Spin-dipolar/Fermi contact cross term contribution (Hz):
2843	-0.2821 -0.0094 -0.0000
2844	-0.0094 0.0711 0.0000
2845	-0.0000 0.0000 0.2085
2846
2847	Total spin-spin coupling tensor (Hz):
2848	7.6510 0.5396 -0.0000
2849	-0.2673 5.8076 0.0000
2850	-0.0000 0.0000 6.2689
2851
2852	Diagonalized sT*s matrix:
2853
2854	ssDSO -3.599 -1.270 3.810 iso= -0.353
2855	ssPSO 2.519 0.717 -2.740 iso= 0.166
2856	ssFC 6.699 6.699 6.699 iso= 6.699
2857	ssSD 0.111 -0.085 0.171 iso= 0.066
2858	ssSD/FC 0.069 0.209 -0.280 iso= -0.001
2859	--------------- --------------- --------------- ----------------
2860	Total 5.799 6.269 7.659 iso= 6.576
2861
2862
2863	-----------------------------------------------------------
2864	NUCLEUS A = H 7 NUCLEUS B = H 11
2865	( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2927
2866	-----------------------------------------------------------
2867
2868	Diamagnetic contribution (Hz):
2869	-0.2243 0.8230 0.0000
2870	3.0305 -2.3308 0.0000
2871	-0.0000 -0.0000 -2.9342
2872	Paramagnetic contribution (Hz):
2873	0.3015 2.8177 -0.0000
2874	0.7647 2.2425 -0.0000
2875	0.0000 -0.0000 2.8211
2876	Fermi-contact contribution (Hz):
2877	1.1884 0.0000 0.0000
2878	0.0000 1.1884 0.0000
2879	0.0000 0.0000 1.1884
2880	Spin-dipolar contribution (Hz):
2881	0.0203 0.0929 0.0000
2882	-0.0957 0.0228 -0.0000
2883	0.0000 0.0000 0.0031
2884	Spin-dipolar/Fermi contact cross term contribution (Hz):
2885	-0.2466 -0.2426 -0.0000
2886	-0.2426 0.0452 0.0000
2887	-0.0000 0.0000 0.2060
2888
2889	Total spin-spin coupling tensor (Hz):
2890	1.0394 3.4910 -0.0000
2891	3.4570 1.1682 -0.0000
2892	0.0000 0.0000 1.2845
2893
2894	Diagonalized sT*s matrix:
2895
2896	ssDSO -2.934 -3.167 0.612 iso= -1.830
2897	ssPSO 2.821 -0.551 3.095 iso= 1.788
2898	ssFC 1.188 1.188 1.188 iso= 1.188
2899	ssSD 0.003 0.023 0.020 iso= 0.015
2900	ssSD/FC 0.206 0.137 -0.338 iso= 0.002
2901	--------------- --------------- --------------- ----------------
2902	Total 1.285 -2.370 4.578 iso= 1.164
2903
2904
2905	-----------------------------------------------------------
2906	NUCLEUS A = H 7 NUCLEUS B = H 12
2907	( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7847
2908	-----------------------------------------------------------
2909
2910	Diamagnetic contribution (Hz):
2911	-2.7473 -0.9438 -0.0000
2912	-2.9347 0.5589 0.0000
2913	0.0000 -0.0000 -2.7651
2914	Paramagnetic contribution (Hz):
2915	2.6845 -2.6428 0.0000
2916	-0.7252 -0.3651 0.0000
2917	0.0000 -0.0000 2.5848
2918	Fermi-contact contribution (Hz):
2919	0.3237 0.0000 0.0000
2920	0.0000 0.3237 0.0000
2921	0.0000 0.0000 0.3237
2922	Spin-dipolar contribution (Hz):
2923	-0.0173 0.0138 -0.0000
2924	0.0486 -0.0315 -0.0000
2925	0.0000 -0.0000 0.0112
2926	Spin-dipolar/Fermi contact cross term contribution (Hz):
2927	-0.0844 0.2240 -0.0000
2928	0.2240 -0.2291 -0.0000
2929	-0.0000 -0.0000 0.3145
2930
2931	Total spin-spin coupling tensor (Hz):
2932	0.1592 -3.3489 -0.0000
2933	-3.3874 0.2568 -0.0000
2934	0.0000 -0.0000 0.4690
2935
2936	Diagonalized sT*s matrix:
2937
2938	ssDSO -2.765 -2.899 0.711 iso= -1.651
2939	ssPSO 2.585 -0.638 2.957 iso= 1.635
2940	ssFC 0.324 0.324 0.324 iso= 0.324
2941	ssSD 0.011 0.006 -0.055 iso= -0.013
2942	ssSD/FC 0.314 0.061 -0.374 iso= 0.000
2943	--------------- --------------- --------------- ----------------
2944	Total 0.469 -3.146 3.562 iso= 0.295
2945
2946
2947	-----------------------------------------------------------
2948	NUCLEUS A = H 7 NUCLEUS B = H 13
2949	( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7654
2950	-----------------------------------------------------------
2951
2952	Diamagnetic contribution (Hz):
2953	0.5458 0.6437 1.2955
2954	-4.0248 0.5453 -2.8085
2955	0.4166 -0.0695 0.7400
2956	Paramagnetic contribution (Hz):
2957	-0.3867 -3.5085 0.2289
2958	1.1004 -0.5556 0.1237
2959	1.0685 -2.5926 -0.9973
2960	Fermi-contact contribution (Hz):
2961	-1.1711 0.0000 0.0000
2962	0.0000 -1.1711 0.0000
2963	0.0000 0.0000 -1.1711
2964	Spin-dipolar contribution (Hz):
2965	0.0595 -0.0110 0.0483
2966	-0.0412 0.0783 0.0107
2967	0.0331 -0.0016 0.0026
2968	Spin-dipolar/Fermi contact cross term contribution (Hz):
2969	0.0102 -0.3818 0.1313
2970	-0.3818 -0.0739 -0.1485
2971	0.1313 -0.1485 0.0658
2972
2973	Total spin-spin coupling tensor (Hz):
2974	-0.9422 -3.2577 1.7040
2975	-3.3475 -1.1770 -2.8226
2976	1.6496 -2.8122 -1.3599
2977
2978	Diagonalized sT*s matrix:
2979
2980	ssDSO -0.184 3.263 -1.248 iso= 0.610
2981	ssPSO -1.392 1.453 -2.001 iso= -0.647
2982	ssFC -1.171 -1.171 -1.171 iso= -1.171
2983	ssSD -0.013 0.093 0.060 iso= 0.047
2984	ssSD/FC -0.080 0.438 -0.356 iso= 0.001
2985	--------------- --------------- --------------- ----------------
2986	Total -2.839 4.076 -4.716 iso= -1.160
2987
2988
2989	-----------------------------------------------------------
2990	NUCLEUS A = H 7 NUCLEUS B = H 14
2991	( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7654
2992	-----------------------------------------------------------
2993
2994	Diamagnetic contribution (Hz):
2995	0.5458 0.6437 -1.2955
2996	-4.0248 0.5453 2.8085
2997	-0.4166 0.0695 0.7400
2998	Paramagnetic contribution (Hz):
2999	-0.3867 -3.5085 -0.2289
3000	1.1004 -0.5556 -0.1237
3001	-1.0685 2.5926 -0.9973
3002	Fermi-contact contribution (Hz):
3003	-1.1711 0.0000 0.0000
3004	0.0000 -1.1711 0.0000
3005	0.0000 0.0000 -1.1711
3006	Spin-dipolar contribution (Hz):
3007	0.0595 -0.0110 -0.0483
3008	-0.0412 0.0783 -0.0107
3009	-0.0331 0.0016 0.0026
3010	Spin-dipolar/Fermi contact cross term contribution (Hz):
3011	0.0102 -0.3818 -0.1313
3012	-0.3818 -0.0739 0.1485
3013	-0.1313 0.1485 0.0658
3014
3015	Total spin-spin coupling tensor (Hz):
3016	-0.9422 -3.2577 -1.7040
3017	-3.3475 -1.1770 2.8226
3018	-1.6496 2.8122 -1.3599
3019
3020	Diagonalized sT*s matrix:
3021
3022	ssDSO -0.184 3.263 -1.248 iso= 0.610
3023	ssPSO -1.392 1.453 -2.001 iso= -0.647
3024	ssFC -1.171 -1.171 -1.171 iso= -1.171
3025	ssSD -0.013 0.093 0.060 iso= 0.047
3026	ssSD/FC -0.080 0.438 -0.356 iso= 0.001
3027	--------------- --------------- --------------- ----------------
3028	Total -2.839 4.076 -4.716 iso= -1.160
3029
3030	================================
3031	Nucleus = H 9 interacts with:
3032	H 11, H 13, H 14
3033	================================
3034
3035
3036	-----------------------------------------------------------
3037	NUCLEUS A = H 9 NUCLEUS B = H 11
3038	( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4810
3039	-----------------------------------------------------------
3040
3041	Diamagnetic contribution (Hz):
3042	-1.8735 -0.4464 0.0000
3043	7.0518 1.9135 0.0000
3044	0.0000 0.0000 -1.4217
3045	Paramagnetic contribution (Hz):
3046	1.3506 6.2640 -0.0000
3047	-1.4875 -1.3828 0.0000
3048	0.0000 -0.0000 0.8676
3049	Fermi-contact contribution (Hz):
3050	6.6933 0.0000 0.0000
3051	0.0000 6.6933 0.0000
3052	0.0000 0.0000 6.6933
3053	Spin-dipolar contribution (Hz):
3054	0.1272 0.2869 -0.0000
3055	-0.2412 0.1501 -0.0000
3056	0.0000 -0.0000 -0.0800
3057	Spin-dipolar/Fermi contact cross term contribution (Hz):
3058	-0.0184 -0.1536 0.0000
3059	-0.1536 -0.1952 0.0000
3060	0.0000 0.0000 0.2200
3061
3062	Total spin-spin coupling tensor (Hz):
3063	6.2791 5.9508 0.0000
3064	5.1695 7.1789 0.0000
3065	0.0000 -0.0000 6.2792
3066
3067	Diagonalized sT*s matrix:
3068
3069	ssDSO -3.513 -1.422 3.553 iso= -0.461
3070	ssPSO -2.192 0.868 2.160 iso= 0.278
3071	ssFC 6.693 6.693 6.693 iso= 6.693
3072	ssSD 0.114 -0.080 0.163 iso= 0.066
3073	ssSD/FC 0.058 0.220 -0.271 iso= 0.002
3074	--------------- --------------- --------------- ----------------
3075	Total 1.160 6.279 12.298 iso= 6.579
3076
3077
3078	-----------------------------------------------------------
3079	NUCLEUS A = H 9 NUCLEUS B = H 13
3080	( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8847
3081	-----------------------------------------------------------
3082
3083	Diamagnetic contribution (Hz):
3084	0.2359 0.1130 1.0477
3085	-1.7146 -1.5089 -0.7017
3086	0.0786 0.0097 -1.4057
3087	Paramagnetic contribution (Hz):
3088	-0.1378 -1.6051 0.0471
3089	0.1497 1.4514 0.0062
3090	1.0163 -0.6808 1.3365
3091	Fermi-contact contribution (Hz):
3092	0.4514 0.0000 0.0000
3093	0.0000 0.4514 0.0000
3094	0.0000 0.0000 0.4514
3095	Spin-dipolar contribution (Hz):
3096	-0.0039 0.0006 0.0021
3097	0.0013 0.0016 0.0009
3098	-0.0081 -0.0031 0.0029
3099	Spin-dipolar/Fermi contact cross term contribution (Hz):
3100	-0.1295 -0.0907 -0.0254
3101	-0.0907 0.0505 -0.0264
3102	-0.0254 -0.0264 0.0801
3103
3104	Total spin-spin coupling tensor (Hz):
3105	0.4162 -1.5822 1.0716
3106	-1.6543 0.4460 -0.7211
3107	1.0614 -0.7007 0.4652
3108
3109	Diagonalized sT*s matrix:
3110
3111	ssDSO -1.699 -1.396 0.416 iso= -0.893
3112	ssPSO 1.001 -0.181 1.830 iso= 0.883
3113	ssFC 0.451 0.451 0.451 iso= 0.451
3114	ssSD 0.002 0.001 -0.002 iso= 0.000
3115	ssSD/FC 0.067 -0.115 0.049 iso= 0.000
3116	--------------- --------------- --------------- ----------------
3117	Total -0.177 -1.239 2.744 iso= 0.442
3118
3119
3120	-----------------------------------------------------------
3121	NUCLEUS A = H 9 NUCLEUS B = H 14
3122	( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8847
3123	-----------------------------------------------------------
3124
3125	Diamagnetic contribution (Hz):
3126	0.2359 0.1130 -1.0477
3127	-1.7146 -1.5089 0.7017
3128	-0.0786 -0.0097 -1.4057
3129	Paramagnetic contribution (Hz):
3130	-0.1378 -1.6051 -0.0471
3131	0.1497 1.4514 -0.0062
3132	-1.0163 0.6808 1.3365
3133	Fermi-contact contribution (Hz):
3134	0.4514 0.0000 0.0000
3135	0.0000 0.4514 0.0000
3136	0.0000 0.0000 0.4514
3137	Spin-dipolar contribution (Hz):
3138	-0.0039 0.0006 -0.0021
3139	0.0013 0.0016 -0.0009
3140	0.0081 0.0031 0.0029
3141	Spin-dipolar/Fermi contact cross term contribution (Hz):
3142	-0.1295 -0.0907 0.0254
3143	-0.0907 0.0505 0.0264
3144	0.0254 0.0264 0.0801
3145
3146	Total spin-spin coupling tensor (Hz):
3147	0.4162 -1.5822 -1.0716
3148	-1.6543 0.4460 0.7211
3149	-1.0614 0.7007 0.4652
3150
3151	Diagonalized sT*s matrix:
3152
3153	ssDSO -1.699 -1.396 0.416 iso= -0.893
3154	ssPSO 1.001 -0.181 1.830 iso= 0.883
3155	ssFC 0.451 0.451 0.451 iso= 0.451
3156	ssSD 0.002 0.001 -0.002 iso= 0.000
3157	ssSD/FC 0.067 -0.115 0.049 iso= 0.000
3158	--------------- --------------- --------------- ----------------
3159	Total -0.177 -1.239 2.744 iso= 0.442
3160
3161	================================
3162	Nucleus = H 11 interacts with:
3163	... no other nucleus - hence skipping
3164	================================
3165
3166	================================
3167	Nucleus = H 12 interacts with:
3168	H 13, H 14
3169	================================
3170
3171
3172	-----------------------------------------------------------
3173	NUCLEUS A = H 12 NUCLEUS B = H 13
3174	( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7698
3175	-----------------------------------------------------------
3176
3177	Diamagnetic contribution (Hz):
3178	-7.8470 -2.6186 -3.1995
3179	3.3883 3.7845 10.7121
3180	0.5009 2.5241 -3.6126
3181	Paramagnetic contribution (Hz):
3182	6.5964 3.3952 0.0116
3183	-2.0307 -1.8269 1.0743
3184	-3.3706 8.6178 3.5857
3185	Fermi-contact contribution (Hz):
3186	-15.0876 0.0000 0.0000
3187	0.0000 -15.0876 0.0000
3188	0.0000 0.0000 -15.0876
3189	Spin-dipolar contribution (Hz):
3190	0.1460 -0.0193 0.6931
3191	-0.5869 0.5080 -0.4421
3192	0.3178 0.5516 0.4769
3193	Spin-dipolar/Fermi contact cross term contribution (Hz):
3194	1.7276 1.8045 -3.1456
3195	1.8045 -0.9433 -0.2471
3196	-3.1456 -0.2471 -0.8543
3197
3198	Total spin-spin coupling tensor (Hz):
3199	-14.4645 2.5618 -5.6403
3200	2.5753 -13.5653 11.0973
3201	-5.6974 11.4463 -15.4919
3202
3203	Diagonalized sT*s matrix:
3204
3205	ssDSO 6.343 -5.977 -8.041 iso= -2.558
3206	ssPSO 6.096 5.463 -3.203 iso= 2.785
3207	ssFC -15.088 -15.088 -15.088 iso= -15.088
3208	ssSD 0.476 -0.157 0.812 iso= 0.377
3209	ssSD/FC -0.670 3.461 -2.860 iso= -0.023
3210	--------------- --------------- --------------- ----------------
3211	Total -2.843 -12.298 -28.380 iso= -14.507
3212
3213
3214	-----------------------------------------------------------
3215	NUCLEUS A = H 12 NUCLEUS B = H 14
3216	( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7698
3217	-----------------------------------------------------------
3218
3219	Diamagnetic contribution (Hz):
3220	-7.8470 -2.6186 3.1995
3221	3.3883 3.7845 -10.7121
3222	-0.5009 -2.5241 -3.6126
3223	Paramagnetic contribution (Hz):
3224	6.5964 3.3952 -0.0116
3225	-2.0307 -1.8269 -1.0743
3226	3.3706 -8.6178 3.5857
3227	Fermi-contact contribution (Hz):
3228	-15.0876 0.0000 0.0000
3229	0.0000 -15.0876 0.0000
3230	0.0000 0.0000 -15.0876
3231	Spin-dipolar contribution (Hz):
3232	0.1460 -0.0193 -0.6931
3233	-0.5869 0.5080 0.4421
3234	-0.3178 -0.5516 0.4769
3235	Spin-dipolar/Fermi contact cross term contribution (Hz):
3236	1.7276 1.8045 3.1456
3237	1.8045 -0.9433 0.2471
3238	3.1456 0.2471 -0.8543
3239
3240	Total spin-spin coupling tensor (Hz):
3241	-14.4645 2.5618 5.6404
3242	2.5753 -13.5653 -11.0973
3243	5.6974 -11.4463 -15.4919
3244
3245	Diagonalized sT*s matrix:
3246
3247	ssDSO 6.343 -5.977 -8.041 iso= -2.558
3248	ssPSO 6.096 5.463 -3.203 iso= 2.785
3249	ssFC -15.088 -15.088 -15.088 iso= -15.088
3250	ssSD 0.476 -0.157 0.812 iso= 0.377
3251	ssSD/FC -0.670 3.461 -2.860 iso= -0.023
3252	--------------- --------------- --------------- ----------------
3253	Total -2.843 -12.298 -28.380 iso= -14.507
3254
3255	================================
3256	Nucleus = H 13 interacts with:
3257	H 14
3258	================================
3259
3260
3261	-----------------------------------------------------------
3262	NUCLEUS A = H 13 NUCLEUS B = H 14
3263	( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7850
3264	-----------------------------------------------------------
3265
3266	Diamagnetic contribution (Hz):
3267	-7.9554 -1.2351 3.3958
3268	-1.2351 -7.7316 4.0593
3269	-3.3958 -4.0593 7.6164
3270	Paramagnetic contribution (Hz):
3271	6.7075 -1.6379 -3.0792
3272	-1.6377 6.7314 -3.7226
3273	3.0757 3.7179 -4.6675
3274	Fermi-contact contribution (Hz):
3275	-17.4236 0.0000 0.0000
3276	0.0000 -17.4236 0.0000
3277	0.0000 0.0000 -17.4236
3278	Spin-dipolar contribution (Hz):
3279	0.1061 0.5652 -0.3680
3280	0.5622 0.4475 -0.5399
3281	0.3675 0.5449 0.4987
3282	Spin-dipolar/Fermi contact cross term contribution (Hz):
3283	1.9818 -3.4389 0.0365
3284	-3.4389 -0.6588 0.0495
3285	0.0365 0.0495 -1.3357
3286
3287	Total spin-spin coupling tensor (Hz):
3288	-16.5835 -5.7468 -0.0148
3289	-5.7495 -18.6351 -0.1537
3290	0.0838 0.2530 -15.3117
3291
3292	Diagonalized sT*s matrix:
3293
3294	ssDSO -6.647 7.616 -9.040 iso= -2.690
3295	ssPSO 8.329 -4.667 5.109 iso= 2.924
3296	ssFC -17.424 -17.424 -17.424 iso= -17.424
3297	ssSD -0.308 0.499 0.862 iso= 0.351
3298	ssSD/FC 4.279 -1.335 -2.956 iso= -0.004
3299	--------------- --------------- --------------- ----------------
3300	Total -11.770 -15.311 -23.449 iso= -16.843
3301
3302	================================
3303	Nucleus = H 14 interacts with:
3304	... no other nucleus - hence skipping
3305	================================
3306
3307
3308	-----------------------------------------------------------------------------
3309	SUMMARY OF ISOTROPIC COUPLING CONSTANTS (Hz)
3310	-----------------------------------------------------------------------------
3311	0 H 3 H 7 H 9 H 11 H 12 H
3312	0 H 0.000 6.488 0.777 1.276 6.636 0.088
3313	3 H 6.488 0.000 1.878 0.728 1.167 -0.354
3314	7 H 0.777 1.878 0.000 6.576 1.164 0.295
3315	9 H 1.276 0.728 6.576 0.000 6.579 0.000
3316	11 H 6.636 1.167 1.164 6.579 0.000 0.000
3317	12 H 0.088 -0.354 0.295 0.000 0.000 0.000
3318	13 H 0.000 -1.139 -1.160 0.442 0.000 -14.507
3319	14 H 0.000 -1.139 -1.160 0.442 0.000 -14.507
3320	13 H 14 H
3321	0 H 0.000 0.000
3322	3 H -1.139 -1.139
3323	7 H -1.160 -1.160
3324	9 H 0.442 0.442
3325	11 H 0.000 0.000
3326	12 H -14.507 -14.507
3327	13 H 0.000 -16.843
3328	14 H -16.843 0.000
3329
3330	Maximum memory used throughout the entire EPRNMR-calculation: 666.5 MB
3331
3332	Timings for individual modules:
3333
3334	Sum of individual times ... 596.721 sec (= 9.945 min)
3335	GTO integral calculation ... 1.605 sec (= 0.027 min) 0.3 %
3336	SCF iterations ... 198.948 sec (= 3.316 min) 33.3 %
3337	EPR/NMR calculation ... 396.168 sec (= 6.603 min) 66.4 %
3338	**ORCA TERMINATED NORMALLY**
3339	TOTAL RUN TIME: 0 days 0 hours 9 minutes 57 seconds 262 msec

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