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Ticket #7854: test.out

File test.out, 96.0 KB (added by klmcguire@…, 3 years ago)
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1
2
3	*****************
4	* O R C A *
5	*****************
6
7	--- An Ab Initio, DFT and Semiempirical electronic structure package ---
8
9	#######################################################
10	# -***- #
11	# Department of molecular theory and spectroscopy #
12	# Directorship: Frank Neese #
13	# Max Planck Institute for Chemical Energy Conversion #
14	# D-45470 Muelheim/Ruhr #
15	# Germany #
16	# #
17	# All rights reserved #
18	# -***- #
19	#######################################################
20
21
22	Program Version 4.0.0.2 - RELEASE -
23
24
25	With contributions from (in alphabetic order):
26	Daniel Aravena : Magnetic Properties
27	Michael Atanasov : Ab Initio Ligand Field Theory
28	Ute Becker : Parallelization
29	Martin Brehm : Molecular dynamics
30	Dmytro Bykov : SCF Hessian
31	Vijay G. Chilkuri : MRCI spin determinant printing
32	Dipayan Datta : RHF DLPNO-CCSD density
33	Achintya Kumar Dutta : EOM-CC, STEOM-CC
34	Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
35	Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization
36	Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
37	Lee Huntington : MR-EOM, pCC
38	Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
39	Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
40	Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
41	Martin Krupicka : AUTO-CI
42	Dagmar Lenk : GEPOL surface
43	Dimitrios Liakos : Extrapolation schemes; parallel MDCI
44	Dimitrios Manganas : ROCIS; embedding schemes
45	Dimitrios Pantazis : SARC Basis sets
46	Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
47	Peter Pinski : DLPNO-MP2
48	Christoph Reimann : Effective Core Potentials
49	Marius Retegan : Local ZFS, SOC
50	Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
51	Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB
52	Michael Roemelt : Restricted open shell CIS
53	Masaaki Saitow : Open-shell DLPNO
54	Barbara Sandhoefer : DKH picture change effects
55	Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
56	Georgi Stoychev : AutoAux
57	Boris Wezisla : Elementary symmetry handling
58	Frank Wennmohs : Technical directorship
59
60
61	We gratefully acknowledge several colleagues who have allowed us to
62	interface, adapt or use parts of their codes:
63	Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization,
64	C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF
65	Ed Valeev : LibInt (2-el integral package), F12 methods
66	Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
67	Ulf Ekstrom : XCFun DFT Library
68	Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
69	Jiri Pittner, Ondrej Demel : Mk-CCSD
70	Frank Weinhold : gennbo (NPA and NBO analysis)
71	Christopher J. Cramer and Donald G. Truhlar : smd solvation model
72
73
74	Your calculation uses the libint2 library for the computation of 2-el integrals
75	For citations please refer to: http://libint.valeyev.net
76
77	This ORCA versions uses:
78	CBLAS interface : Fast vector & matrix operations
79	LAPACKE interface : Fast linear algebra routines
80	SCALAPACK package : Parallel linear algebra routines
81
82
83	SCAN-COORDS
84	Your calculation utilizes the basis: TZVP
85
86	================================================================================
87	WARNINGS
88	Please study these warnings very carefully!
89	================================================================================
90
91	Warning: TCutStore was < 0. Adjusted to Thresh (uncritical)
92
93	WARNING: The frozen-core approximation for MP2-gradient calculations is turned on by default.
94
95	WARNING: Post HF methods need fully converged wavefunctions
96	===> : Setting SCFConvForced true
97	You can overwrite this default with %scf ConvForced false
98
99
100	INFO : the flag for use of LIBINT has been found!
101
102	================================================================================
103	INPUT FILE
104	================================================================================
105	NAME = /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input
106	\| 1> ! MP2 RHF TZVP TightSCF EnGrad printbasis
107	\| 2> %output PrintLevel Mini Print[ P_Mulliken ] 1 Print[P_AtCharges_M] 1 end
108	\| 3> %output Print[ P_Basis ] 2 Print[ P_MOs ] 1 end
109	\| 4>
110	\| 5>
111	\| 6> %coords
112	\| 7> CTyp xyz
113	\| 8> Charge 0.000000
114	\| 9> Mult 1.000000
115	\| 10> Units Angs
116	\| 11> coords
117	\| 12>
118	\| 13> O 0.000000 0.000000 0.000000
119	\| 14> O 2.000000 0.000000 0.000000
120	\| 15> end
121	\| 16> end
122	\| 17>
123	\| 18> **END OF INPUT**
124	================================================================================
125
126	*******************************
127	* Energy+Gradient Calculation *
128	*******************************
129
130	---------------------------------
131	CARTESIAN COORDINATES (ANGSTROEM)
132	---------------------------------
133	O 0.000000 0.000000 0.000000
134	O 2.000000 0.000000 0.000000
135
136	----------------------------
137	CARTESIAN COORDINATES (A.U.)
138	----------------------------
139	NO LB ZA FRAG MASS X Y Z
140	0 O 8.0000 0 15.999 0.000000 0.000000 0.000000
141	1 O 8.0000 0 15.999 3.779452 0.000000 0.000000
142
143	---------------------
144	BASIS SET INFORMATION
145	---------------------
146	There are 1 groups of distinct atoms
147
148	Group 1 Type O : 11s6p1d contracted to 5s3p1d pattern {62111/411/1}
149
150	Atom 0O basis set group => 1
151	Atom 1O basis set group => 1
152
153	-------------------------
154	BASIS SET IN INPUT FORMAT
155	-------------------------
156
157	# Basis set for element : O
158	NewGTO O
159	S 6
160	1 27032.3826310000 0.0005722654
161	2 4052.3871392000 0.0044353333
162	3 922.3272271000 0.0230201034
163	4 261.2407098900 0.0928224938
164	5 85.3546413500 0.2937849971
165	6 31.0350352400 0.6740160462
166	S 2
167	1 12.2608607300 0.6383993750
168	2 4.9987076000 0.3953458663
169	S 1
170	1 1.1703108200 1.0000000000
171	S 1
172	1 0.4647474100 1.0000000000
173	S 1
174	1 0.1850453600 1.0000000000
175	P 4
176	1 63.2749548000 0.0120183316
177	2 14.6270493800 0.0830054304
178	3 4.4501223500 0.3199174388
179	4 1.5275799600 0.7071554258
180	P 1
181	1 0.5293511800 1.0000000000
182	P 1
183	1 0.1747842100 1.0000000000
184	D 1
185	1 1.2000000000 1.0000000000
186	end;
187
188
189	Checking for AutoStart:
190	The File: /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.gbw exists
191	Trying to determine its content:
192	... Fine, the file contains calculation information
193	... Fine, the calculation information was read
194	... Fine, the file contains a basis set
195	... Fine, the basis set was read
196	... Fine, the file contains a geometry
197	... Fine, the geometry was read
198	... Fine, the file contains a set of orbitals
199	... Fine, the orbitals can be read
200	=> possible old guess file was deleted
201	=> GBW file was renamed to GES file
202	=> GES file is set as startup file
203	=> Guess is set to MORead
204	... now leaving AutoStart
205
206
207	Diagonalization of the overlap matrix:
208	Smallest eigenvalue ... 1.801e-02
209	Time for diagonalization ... 0.001 sec
210	Threshold for overlap eigenvalues ... 1.000e-08
211	Number of eigenvalues below threshold ... 0
212	Time for construction of square roots ... 0.000 sec
213	Total time needed ... 0.001 sec
214
215	--------------
216	SCF ITERATIONS
217	--------------
218	ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
219	* Starting incremental Fock matrix formation *
220	0 -149.0423417739 0.000000000000 0.02601620 0.00278480 0.2766180 0.7000
221	1 -149.0900855393 -0.047743765419 0.02118887 0.00254601 0.2139584 0.7000
222	*Turning on DIIS*
223	2 -149.1278409718 -0.037755432515 0.01719605 0.00204842 0.1610463 0.7000
224	3 -149.3074656270 -0.179624655144 0.01623728 0.00186091 0.1218506 0.7000
225	4 -149.3028870524 0.004578574525 0.04716384 0.00534172 0.0917362 0.0000
226	5 -149.2477913188 0.055095733666 0.00554347 0.00079883 0.0107738 0.0000
227	6 -149.2419538208 0.005837498005 0.00419942 0.00045146 0.0108841 0.0000
228	7 -149.2438278095 -0.001873988677 0.00071593 0.00006437 0.0134501 0.0000
229	8 -149.2434667679 0.000361041522 0.00032360 0.00003472 0.0131285 0.0000
230	9 -149.2433065574 0.000160210565 0.00071435 0.00008119 0.0129188 0.0000
231	10 -149.2430015405 0.000305016901 0.00177778 0.00014685 0.0132458 0.0000
232	11 -149.2431375140 -0.000135973558 0.00040568 0.00007240 0.0143346 0.0000
233	12 -149.2454454345 -0.002307920511 0.00028995 0.00003000 0.0146248 0.0000
234	13 -149.2451033520 0.000342082581 0.00091500 0.00008554 0.0144494 0.0000
235	14 -149.2448321886 0.000271163318 0.00164492 0.00013969 0.0149788 0.0000
236	15 -149.2453650899 -0.000532901295 0.00138540 0.00010420 0.0160140 0.0000
237	16 -149.2439710843 0.001394005664 0.00064723 0.00007193 0.0151968 0.0000
238	17 -149.2435726171 0.000398467193 0.00158541 0.00014394 0.0155402 0.0000
239	18 -149.2431843253 0.000388291789 0.00112579 0.00009884 0.0164958 0.0000
240	19 -149.2427473666 0.000436958724 0.00242848 0.00019478 0.0172995 0.0000
241	* Restarting incremental Fock matrix formation *
242	* Resetting DIIS *
243	20 -149.2428972040 -0.000149837484 0.00754513 0.00060694 0.0157460 0.0000
244	21 -149.2478740019 -0.004976797846 0.00645274 0.00049939 0.0202945 0.0000
245	22 -149.2475254165 0.000348585419 0.00620328 0.00051015 0.0167896 0.0000
246	23 -149.2449416483 0.002583768156 0.00782218 0.00062678 0.0125925 0.0000
247	24 -149.2430143765 0.001927271782 0.00509232 0.00043500 0.0076292 0.0000
248	25 -149.2419810736 0.001033302912 0.00235854 0.00023432 0.0039458 0.0000
249	* Initiating the SOSCF procedure *
250	* Shutting down DIIS *
251	* Re-Reading the Fockian *
252	* Removing any level shift *
253	ITER Energy Delta-E Grad Rot Max-DP RMS-DP
254	26 -149.24153011 0.0004509684 0.003190 0.003190 0.001149 0.000139
255	* Restarting incremental Fock matrix formation *
256	27 -149.24117117 0.0003589303 0.001068 0.002731 0.000853 0.000102
257	28 -149.24119018 -0.0000190051 0.000995 0.284101 0.081384 0.010445
258	29 -149.24571958 -0.0045293972 0.040381 0.122349 0.045369 0.004932
259	30 -149.23958302 0.0061365539 0.024397 0.382042 0.166364 0.014538
260	31 -149.02007953 0.2195034970 0.322106 0.464745 0.060101 0.004518
261	32 -149.09358329 -0.0735037632 0.226817 0.824573 0.096695 0.008491
262	33 -149.03993904 0.0536442486 0.143951 0.752178 0.035887 0.002837
263	34 -149.09358392 -0.0536448803 0.054994 0.152088 0.107947 0.008359
264	35 -149.25446375 -0.1608798242 0.082101 0.034804 0.022278 0.001970
265	36 -149.25213212 0.0023316242 0.107508 0.036033 0.006635 0.000522
266	37 -149.25243521 -0.0003030839 0.098881 0.025463 0.010829 0.000870
267	38 -149.25302813 -0.0005929291 0.088601 0.015364 0.005265 0.000608
268	39 -149.25339049 -0.0003623519 0.084203 0.020743 0.006255 0.000712
269	40 -149.25342870 -0.0000382138 0.083305 0.003957 0.001515 0.000155
270	41 -149.25342504 0.0000036637 0.083624 0.020469 0.009833 0.001044
271	42 -149.25329450 0.0001305372 0.080255 0.017855 0.008540 0.000904
272	43 -149.25343760 -0.0001430996 0.083004 0.000538 0.000246 0.000025
273	44 -149.25344597 -0.0000083760 0.083077 0.018922 0.008720 0.000912
274	45 -149.25389874 -0.0004527614 0.084573 0.019434 0.008164 0.000949
275	46 -149.25463754 -0.0007388042 0.086375 0.054294 0.027626 0.002950
276	* Restarting incremental Fock matrix formation *
277	47 -149.25752267 -0.0028851319 0.091848 0.357277 0.196773 0.018941
278	48 -149.27135102 -0.0138283497 0.074807 0.197281 0.113480 0.009540
279	49 -149.27561240 -0.0042613812 0.105748 0.185119 0.018228 0.002205
280	50 -149.26749587 0.0081165299 0.128188 0.202204 0.014387 0.001310
281	51 -149.26457438 0.0029214952 0.107609 0.135964 0.009863 0.001550
282	52 -149.25500487 0.0095695092 0.111493 0.149464 0.014004 0.001390
283	53 -149.25482933 0.0001755410 0.117647 0.048927 0.010010 0.000798
284	54 -149.25419252 0.0006368073 0.107390 0.050027 0.008887 0.000889
285	55 -149.25821257 -0.0040200513 0.109261 0.043897 0.011282 0.001265
286	56 -149.26422538 -0.0060128039 0.112999 0.049030 0.011673 0.001351
287	57 -149.27169541 -0.0074700329 0.107350 0.079859 0.021893 0.002133
288	58 -149.27942328 -0.0077278752 0.109489 0.045375 0.006294 0.000683
289	59 -149.28914714 -0.0097238600 0.090378 0.030119 0.030959 0.003015
290	60 -149.32616915 -0.0370220063 0.069882 0.089382 0.043513 0.004167
291	61 -149.29715277 0.0290163759 0.092527 0.759892 0.296609 0.027527
292	62 -149.31884562 -0.0216928437 0.066304 0.298205 0.123660 0.013855
293	63 -149.37487498 -0.0560293671 0.017583 0.096978 0.040500 0.003569
294	64 -149.38017269 -0.0052977068 0.006535 0.057734 0.021681 0.002078
295	65 -149.38151922 -0.0013465285 0.006365 0.022073 0.012284 0.001072
296	66 -149.38212087 -0.0006016468 0.004883 0.036821 0.017343 0.001503
297	* Restarting incremental Fock matrix formation *
298	67 -149.38266633 -0.0005454638 0.006076 0.016674 0.007126 0.000693
299	68 -149.38282503 -0.0001586947 0.005268 0.010090 0.005262 0.000485
300	69 -149.38289979 -0.0000747663 0.003807 0.001980 0.001161 0.000120
301	70 -149.38291395 -0.0000141592 0.003262 0.002004 0.000615 0.000076
302	71 -149.38292059 -0.0000066390 0.003035 0.001590 0.000484 0.000059
303	72 -149.38292535 -0.0000047624 0.002976 0.001925 0.000895 0.000092
304	73 -149.38293296 -0.0000076125 0.002969 0.002929 0.001818 0.000167
305	74 -149.38294735 -0.0000143808 0.002992 0.006402 0.003954 0.000348
306	75 -149.38297761 -0.0000302690 0.003028 0.011323 0.006938 0.000614
307	76 -149.38303015 -0.0000525310 0.003037 0.014529 0.008545 0.000798
308	77 -149.38309836 -0.0000682123 0.002972 0.011852 0.006251 0.000666
309	78 -149.38316016 -0.0000618060 0.002848 0.007141 0.004166 0.000407
310	79 -149.38320674 -0.0000465735 0.002734 0.008171 0.004750 0.000433
311	80 -149.38326449 -0.0000577516 0.002601 0.020043 0.011408 0.000974
312	81 -149.38339324 -0.0001287496 0.002813 0.043343 0.025113 0.001995
313	82 -149.38363712 -0.0002438791 0.003628 0.060383 0.036968 0.002739
314	83 -149.38396615 -0.0003290322 0.003502 0.047081 0.029743 0.002147
315	84 -149.38431327 -0.0003471184 0.001956 0.020770 0.012222 0.000983
316	85 -149.38446000 -0.0001467316 0.000366 0.005448 0.003173 0.000226
317	86 -149.38446406 -0.0000040643 0.000135 0.001715 0.000745 0.000067
318	* Restarting incremental Fock matrix formation *
319	87 -149.38446427 -0.0000002045 0.000069 0.000973 0.000446 0.000039
320	88 -149.38446443 -0.0000001652 0.000017 0.000162 0.000095 0.000009
321	89 -149.38446444 -0.0000000097 0.000008 0.000161 0.000098 0.000008
322	** Energy Check signals convergence **
323	*Rediagonalizing the Fockian in SOSCF/NRSCF*
324
325	*****************************************************
326	* SUCCESS *
327	* SCF CONVERGED AFTER 90 CYCLES *
328	*****************************************************
329
330	Total Energy : -149.38446445 Eh -4064.95794 eV
331	Last Energy change ... -3.1957e-09 Tolerance : 1.0000e-08
332	Last MAX-Density change ... 2.9576e-05 Tolerance : 1.0000e-07
333	** THE GBW FILE WAS UPDATED (/dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.gbw) **
334	** DENSITY FILE WAS UPDATED (/dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.scfp.tmp) **
335	** ENERGY FILE WAS UPDATED (/dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.en.tmp) **
336	----------------
337	ORBITAL ENERGIES
338	----------------
339
340	NO OCC E(Eh) E(eV)
341	0 2.0000 -20.761046 -564.9368
342	1 2.0000 -20.679781 -562.7255
343	2 2.0000 -1.326572 -36.0979
344	3 2.0000 -1.227247 -33.3951
345	4 2.0000 -0.637561 -17.3489
346	5 2.0000 -0.627588 -17.0775
347	6 2.0000 -0.558330 -15.1929
348	7 2.0000 -0.553557 -15.0631
349	8 0.0000 -0.050057 -1.3621
350	9 0.0000 0.039095 1.0638
351	10 0.0000 0.465919 12.6783
352	11 0.0000 0.521329 14.1861
353	12 0.0000 0.530275 14.4295
354	13 0.0000 0.552741 15.0409
355	14 0.0000 0.634851 17.2752
356	15 0.0000 0.640881 17.4393
357	16 0.0000 0.705071 19.1860
358	17 0.0000 0.812052 22.0971
359	18 0.0000 2.490729 67.7762
360	19 0.0000 2.820656 76.7539
361	20 0.0000 2.823258 76.8247
362	21 0.0000 2.840657 77.2982
363	22 0.0000 2.843886 77.3861
364	23 0.0000 2.855402 77.6994
365	24 0.0000 2.856559 77.7309
366	25 0.0000 2.867003 78.0151
367	26 0.0000 2.896173 78.8089
368	27 0.0000 2.904214 79.0277
369	28 0.0000 2.906283 79.0840
370	29 0.0000 2.949471 80.2592
371	30 0.0000 2.949477 80.2594
372	31 0.0000 2.961950 80.5988
373	32 0.0000 2.968345 80.7728
374	33 0.0000 2.986347 81.2626
375	34 0.0000 3.160876 86.0118
376	35 0.0000 3.296496 89.7022
377	36 0.0000 44.076001 1199.3690
378	37 0.0000 44.374406 1207.4890
379	------------------
380	MOLECULAR ORBITALS
381	------------------
382	0 1 2 3 4 5
383	-20.76105 -20.67978 -1.32657 -1.22725 -0.63756 -0.62759
384	2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
385	-------- -------- -------- -------- -------- --------
386	0O 1s -0.000115 0.435743 0.042322 -0.097801 0.000001 0.014805
387	0O 2s -0.000205 0.642764 0.102810 -0.238498 0.000002 0.036941
388	0O 3s 0.000186 0.020197 -0.151804 0.360188 -0.000004 -0.063977
389	0O 4s -0.000387 -0.006575 -0.207693 0.482801 -0.000004 -0.072729
390	0O 5s 0.000536 0.002540 -0.082294 0.201861 -0.000004 -0.074188
391	0O 1pz -0.000000 -0.000000 0.000000 0.000000 -0.128039 -0.000001
392	0O 1px 0.000042 0.000305 -0.011083 -0.006837 0.000004 0.071661
393	0O 1py -0.000000 -0.000000 0.000000 -0.000000 0.011780 -0.000011
394	0O 2pz -0.000000 0.000000 0.000000 0.000000 -0.111732 -0.000001
395	0O 2px -0.000130 -0.000281 -0.014457 -0.007901 0.000005 0.076421
396	0O 2py -0.000000 0.000000 0.000000 -0.000000 0.010280 -0.000010
397	0O 3pz -0.000000 0.000000 0.000000 -0.000000 -0.063561 -0.000000
398	0O 3px 0.000293 0.000437 -0.006990 0.004786 0.000001 0.026789
399	0O 3py -0.000000 -0.000000 0.000000 -0.000000 0.005848 -0.000006
400	0O 1dz2 0.000015 0.000339 0.001331 0.001608 -0.000000 -0.004596
401	0O 1dxz -0.000000 -0.000000 0.000000 -0.000000 -0.002762 0.000000
402	0O 1dyz -0.000000 -0.000003 -0.000039 0.000026 0.000000 0.000015
403	0O 1dx2y2 -0.000023 -0.000559 -0.001887 -0.003067 0.000000 0.007794
404	0O 1dxy -0.000000 -0.000000 0.000000 -0.000000 0.000254 -0.000000
405	1O 1s -0.435748 -0.000124 0.096868 0.046801 0.000000 0.002528
406	1O 2s -0.642775 -0.000151 0.235800 0.114236 0.000000 0.006632
407	1O 3s -0.020150 -0.000181 -0.351639 -0.173442 -0.000001 -0.015717
408	1O 4s 0.006499 0.000407 -0.495281 -0.236815 0.000000 -0.008220
409	1O 5s -0.002430 -0.000599 -0.165539 -0.098338 -0.000001 0.002254
410	1O 1pz -0.000000 -0.000000 0.000000 0.000000 -0.481804 0.000031
411	1O 1px 0.000254 0.000034 0.015825 -0.031184 -0.000029 -0.484992
412	1O 1py -0.000000 0.000000 -0.000000 0.000000 0.044358 0.000001
413	1O 2pz 0.000000 -0.000000 -0.000000 0.000000 -0.421847 0.000027
414	1O 2px -0.000216 -0.000113 0.021113 -0.025152 -0.000026 -0.437227
415	1O 2py 0.000000 0.000000 -0.000000 0.000000 0.038838 0.000001
416	1O 3pz -0.000000 0.000000 -0.000000 -0.000000 -0.234432 0.000016
417	1O 3px 0.000352 0.000328 -0.000553 -0.003742 -0.000014 -0.248698
418	1O 3py -0.000000 0.000000 0.000000 0.000000 0.021580 -0.000000
419	1O 1dz2 -0.000364 -0.000010 0.000197 -0.001549 -0.000000 -0.003228
420	1O 1dxz -0.000000 -0.000000 0.000000 -0.000000 0.003128 -0.000000
421	1O 1dyz 0.000115 0.000000 0.000430 0.000204 -0.000000 0.000007
422	1O 1dx2y2 -0.000612 0.000012 -0.004974 0.000484 0.000000 0.005518
423	1O 1dxy 0.000000 -0.000000 0.000000 0.000000 -0.000288 0.000000
424	6 7 8 9 10 11
425	-0.55833 -0.55356 -0.05006 0.03909 0.46592 0.52133
426	2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
427	-------- -------- -------- -------- -------- --------
428	0O 1s 0.000000 0.000000 -0.000000 -0.006832 -0.028173 -0.035199
429	0O 2s 0.000001 0.000001 -0.000000 -0.016363 -0.058875 -0.074725
430	0O 3s -0.000001 -0.000001 0.000000 0.019551 -0.057807 -0.056519
431	0O 4s -0.000001 -0.000001 0.000000 0.062037 0.936249 1.098019
432	0O 5s -0.000002 -0.000002 -0.000002 0.037266 -0.977367 -0.904224
433	0O 1pz 0.045141 0.480004 0.006465 -0.000001 -0.000000 0.000008
434	0O 1px -0.000002 -0.000001 0.000015 0.407426 0.010808 -0.154817
435	0O 1py 0.489361 -0.044281 0.070237 -0.000004 -0.000002 0.000011
436	0O 2pz 0.039407 0.418657 0.006113 -0.000001 -0.000000 0.000018
437	0O 2px -0.000002 -0.000000 0.000014 0.357696 -0.008140 -0.378592
438	0O 2py 0.427201 -0.038622 0.066408 -0.000005 -0.000006 0.000025
439	0O 3pz 0.025292 0.263196 0.004054 0.000006 0.000000 -0.000029
440	0O 3px -0.000001 -0.000000 0.000019 0.543805 0.091382 0.793986
441	0O 3py 0.274214 -0.024284 0.044049 0.000012 0.000010 -0.000039
442	0O 1dz2 -0.000000 -0.000000 -0.000000 0.000495 -0.001693 -0.004930
443	0O 1dxz 0.000206 0.000436 -0.000455 0.000000 0.000000 -0.000000
444	0O 1dyz -0.000000 -0.000000 0.000000 0.000036 -0.000028 -0.000019
445	0O 1dx2y2 0.000000 0.000000 0.000000 -0.001248 0.003231 0.008741
446	0O 1dxy 0.002235 -0.000041 -0.004939 0.000000 0.000000 -0.000000
447	1O 1s -0.000000 -0.000000 0.000000 0.015114 -0.044073 0.008947
448	1O 2s -0.000000 -0.000000 0.000001 0.037379 -0.092579 0.019393
449	1O 3s 0.000000 -0.000000 -0.000002 -0.058391 -0.088518 0.007856
450	1O 4s 0.000000 0.000001 -0.000001 -0.115406 1.500862 -0.248750
451	1O 5s 0.000001 -0.000000 -0.000006 -0.096517 -1.551063 0.110728
452	1O 1pz 0.002713 -0.153392 -0.037001 0.000000 0.000001 0.000009
453	1O 1px -0.000011 -0.000007 0.000007 0.153073 0.068262 -0.161959
454	1O 1py 0.029855 0.014116 -0.401877 0.000013 0.000000 0.000013
455	1O 2pz 0.002486 -0.135290 -0.033096 -0.000000 0.000001 0.000023
456	1O 2px -0.000010 -0.000007 0.000005 0.125743 0.199244 -0.422910
457	1O 2py 0.027340 0.012450 -0.359471 0.000010 0.000000 0.000032
458	1O 3pz 0.002486 -0.078396 -0.042360 0.000002 -0.000001 -0.000038
459	1O 3px -0.000007 -0.000005 -0.000010 0.200241 -0.445262 0.909060
460	1O 3py 0.027201 0.007211 -0.460190 0.000023 0.000004 -0.000050
461	1O 1dz2 -0.000000 -0.000000 -0.000000 -0.005183 -0.003584 0.000873
462	1O 1dxz -0.000379 -0.002378 0.000173 -0.000000 0.000000 0.000000
463	1O 1dyz -0.000000 -0.000000 -0.000000 -0.000057 0.000585 -0.000143
464	1O 1dx2y2 0.000000 0.000000 0.000000 0.009596 -0.000096 0.000024
465	1O 1dxy -0.004116 0.000220 0.001884 -0.000000 0.000000 0.000000
466	12 13 14 15 16 17
467	0.53028 0.55274 0.63485 0.64088 0.70507 0.81205
468	0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
469	-------- -------- -------- -------- -------- --------
470	0O 1s 0.000001 0.000002 -0.000000 0.000000 0.003999 0.029084
471	0O 2s 0.000003 0.000004 -0.000000 0.000000 0.009157 0.056519
472	0O 3s 0.000002 0.000005 -0.000000 0.000000 -0.008504 0.160049
473	0O 4s -0.000043 -0.000067 0.000004 -0.000005 0.024262 -1.683888
474	0O 5s 0.000036 0.000059 -0.000002 0.000014 -0.412651 2.600511
475	0O 1pz 0.164305 0.017512 -0.204211 -0.016623 -0.000002 -0.000000
476	0O 1px 0.000006 0.000013 0.000000 0.000007 -0.225374 -0.113224
477	0O 1py -0.015121 0.190280 0.018792 -0.180674 -0.000005 -0.000001
478	0O 2pz 0.390896 0.044166 -0.599173 -0.049263 -0.000006 -0.000001
479	0O 2px 0.000015 0.000026 0.000001 0.000019 -0.660011 -0.452980
480	0O 2py -0.035974 0.479874 0.055136 -0.535419 -0.000018 -0.000004
481	0O 3pz -0.569081 -0.069553 1.203354 0.100745 0.000010 0.000002
482	0O 3px -0.000027 -0.000034 -0.000003 -0.000027 0.650183 1.690287
483	0O 3py 0.052371 -0.755671 -0.110730 1.094937 0.000032 0.000006
484	0O 1dz2 0.000000 0.000000 -0.000000 -0.000000 0.009734 0.013627
485	0O 1dxz -0.006849 -0.000360 -0.010211 -0.000951 -0.000000 -0.000000
486	0O 1dyz 0.000000 0.000000 0.000000 -0.000000 0.000028 0.000014
487	0O 1dx2y2 -0.000000 -0.000001 0.000000 0.000000 -0.017165 -0.023750
488	0O 1dxy 0.000630 -0.003913 0.000940 -0.010339 -0.000000 -0.000000
489	1O 1s -0.000000 -0.000001 -0.000000 -0.000000 0.017372 -0.021426
490	1O 2s -0.000000 -0.000002 -0.000000 -0.000001 0.035087 -0.041607
491	1O 3s -0.000000 -0.000003 0.000000 -0.000001 0.063461 -0.127862
492	1O 4s 0.000006 0.000031 0.000002 0.000014 -0.722987 1.402008
493	1O 5s -0.000002 -0.000030 -0.000001 -0.000009 0.662166 -2.412847
494	1O 1pz 0.222817 0.022771 0.131939 0.018394 0.000001 0.000000
495	1O 1px 0.000006 0.000011 -0.000002 -0.000006 0.159603 -0.039512
496	1O 1py -0.020507 0.247393 -0.012138 0.199861 0.000008 -0.000001
497	1O 2pz 0.564099 0.053703 0.409272 0.051849 0.000003 -0.000000
498	1O 2px 0.000016 0.000031 -0.000005 -0.000013 0.572081 -0.217237
499	1O 2py -0.051918 0.583495 -0.037653 0.563413 0.000020 -0.000002
500	1O 3pz -0.966333 -0.070468 -0.916858 -0.094749 -0.000006 -0.000000
501	1O 3px -0.000034 -0.000051 0.000007 0.000024 -1.014593 1.419817
502	1O 3py 0.088938 -0.765731 0.084358 -1.029683 -0.000027 0.000001
503	1O 1dz2 -0.000000 -0.000000 -0.000000 -0.000000 0.016560 -0.011483
504	1O 1dxz 0.003726 0.000473 -0.014639 -0.001243 -0.000000 -0.000000
505	1O 1dyz 0.000000 0.000000 0.000000 0.000000 -0.000271 0.000297
506	1O 1dx2y2 0.000000 0.000000 0.000000 0.000001 -0.025762 0.016691
507	1O 1dxy -0.000343 0.005140 0.001347 -0.013506 -0.000000 0.000000
508	18 19 20 21 22 23
509	2.49073 2.82066 2.82326 2.84066 2.84389 2.85540
510	0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
511	-------- -------- -------- -------- -------- --------
512	0O 1s -0.035509 -0.000000 -0.000000 0.007694 -0.000006 -0.000000
513	0O 2s -0.129543 -0.000000 -0.000000 0.028281 -0.000020 -0.000000
514	0O 3s 0.816979 0.000001 0.000002 -0.178311 0.000129 0.000003
515	0O 4s -1.111903 -0.000001 -0.000002 0.220353 -0.000161 -0.000004
516	0O 5s 0.396122 0.000001 0.000001 -0.089362 0.000068 0.000001
517	0O 1pz -0.000000 -0.035696 0.415234 -0.000014 -0.027231 -0.000037
518	0O 1px 0.560593 -0.000003 0.000001 -0.122861 0.000083 -0.000001
519	0O 1py -0.000001 -0.388188 -0.038182 -0.000181 -0.295871 0.000002
520	0O 2pz 0.000001 0.046559 -0.540860 0.000017 0.032856 0.000045
521	0O 2px -0.711540 0.000003 -0.000001 0.161734 -0.000110 0.000002
522	0O 2py 0.000002 0.506315 0.049734 0.000217 0.356985 -0.000003
523	0O 3pz -0.000001 -0.015220 0.176293 -0.000004 -0.009168 -0.000013
524	0O 3px 0.344614 -0.000001 0.000000 -0.065897 0.000047 -0.000001
525	0O 3py -0.000002 -0.165513 -0.016210 -0.000058 -0.099611 0.000001
526	0O 1dz2 0.202275 0.000002 0.000000 0.042977 -0.000026 0.003736
527	0O 1dxz -0.000001 -0.006384 0.088406 -0.000017 -0.027554 -0.000041
528	0O 1dyz -0.000002 -0.000000 0.000001 0.002221 -0.000004 0.023237
529	0O 1dx2y2 -0.350325 -0.000001 0.000001 -0.098372 0.000067 0.002156
530	0O 1dxy -0.000000 -0.069442 -0.008131 -0.000190 -0.299406 0.000002
531	1O 1s -0.035646 0.000001 -0.000001 0.085055 -0.000057 0.000000
532	1O 2s -0.130982 0.000004 -0.000002 0.301407 -0.000203 0.000001
533	1O 3s 0.824732 -0.000025 0.000014 -1.905101 0.001281 -0.000007
534	1O 4s -1.122800 0.000034 -0.000018 2.472542 -0.001662 0.000009
535	1O 5s 0.420913 -0.000014 0.000007 -0.979782 0.000657 -0.000003
536	1O 1pz 0.000000 -0.105230 1.117394 0.000005 -0.002213 0.000010
537	1O 1px -0.617119 -0.000009 0.000004 -0.600059 0.000408 -0.000004
538	1O 1py 0.000000 -1.144342 -0.102749 -0.000009 -0.024062 0.000000
539	1O 2pz -0.000000 0.134322 -1.486273 -0.000007 0.002654 -0.000014
540	1O 2px 0.825525 0.000010 -0.000005 0.789274 -0.000538 0.000006
541	1O 2py -0.000003 1.460772 0.136673 0.000008 0.028866 -0.000000
542	1O 3pz 0.000000 -0.058092 0.642618 0.000004 0.000384 0.000009
543	1O 3px -0.401613 -0.000003 0.000002 -0.346952 0.000238 -0.000003
544	1O 3py 0.000002 -0.631759 -0.059094 0.000006 0.004160 0.000000
545	1O 1dz2 0.207403 -0.000002 0.000001 -0.500314 0.000301 0.158030
546	1O 1dxz 0.000000 -0.012340 0.074534 0.000056 0.084257 0.000120
547	1O 1dyz 0.001006 0.000002 -0.000002 0.095343 -0.000062 0.982921
548	1O 1dx2y2 -0.370068 -0.000000 -0.000001 -0.160604 0.000084 0.091241
549	1O 1dxy -0.000001 -0.134147 -0.006850 0.000602 0.915507 -0.000005
550	24 25 26 27 28 29
551	2.85656 2.86700 2.89617 2.90421 2.90628 2.94947
552	0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
553	-------- -------- -------- -------- -------- --------
554	0O 1s -0.011464 -0.000000 -0.091977 -0.000005 0.000003 -0.000131
555	0O 2s -0.039633 -0.000002 -0.326104 -0.000018 0.000010 -0.000441
556	0O 3s 0.241243 0.000009 2.042796 0.000114 -0.000061 0.003307
557	0O 4s -0.285903 -0.000012 -2.592477 -0.000145 0.000078 -0.006467
558	0O 5s 0.037905 0.000004 0.939489 0.000052 -0.000027 0.005678
559	0O 1pz 0.000003 -0.333687 0.000033 -0.088632 0.952019 0.000010
560	0O 1px -0.152366 -0.000004 -0.731022 -0.000041 0.000023 0.007228
561	0O 1py -0.000009 0.030708 0.000046 -0.962152 -0.087701 -0.000048
562	0O 2pz -0.000004 0.410211 -0.000044 0.117649 -1.266789 -0.000014
563	0O 2px 0.196626 0.000005 0.932927 0.000050 -0.000029 -0.010061
564	0O 2py 0.000011 -0.037750 -0.000061 1.277143 0.116697 0.000066
565	0O 3pz 0.000002 -0.134817 0.000020 -0.054059 0.583832 0.000008
566	0O 3px -0.132502 -0.000003 -0.478312 -0.000026 0.000015 0.007258
567	0O 3py -0.000003 0.012406 0.000027 -0.586835 -0.053782 -0.000036
568	0O 1dz2 0.052829 -0.000003 0.089603 -0.000003 -0.000010 0.847488
569	0O 1dxz 0.000000 -0.353487 -0.000022 0.050810 -0.559510 0.000004
570	0O 1dyz -0.003651 -0.000009 -0.000031 0.000008 -0.000009 -0.182411
571	0O 1dx2y2 -0.052173 -0.000003 -0.154845 -0.000011 0.000001 0.497877
572	0O 1dxy -0.000015 0.032533 -0.000037 0.551557 0.051542 -0.000051
573	1O 1s 0.039892 0.000000 -0.026846 -0.000001 0.000001 0.000037
574	1O 2s 0.143629 0.000001 -0.097011 -0.000005 0.000003 0.000099
575	1O 3s -0.894824 -0.000004 0.626965 0.000030 -0.000020 -0.000970
576	1O 4s 1.125423 0.000004 -0.849832 -0.000041 0.000027 0.002393
577	1O 5s -0.391495 -0.000001 0.429037 0.000022 -0.000014 -0.004299
578	1O 1pz 0.000002 0.085847 -0.000010 0.026651 -0.289696 -0.000005
579	1O 1px -0.448924 -0.000003 -0.020023 -0.000006 0.000002 -0.001873
580	1O 1py 0.000004 -0.007899 -0.000010 0.289274 0.026684 0.000029
581	1O 2pz -0.000003 -0.121038 0.000013 -0.033584 0.378709 0.000008
582	1O 2px 0.609877 0.000004 0.045416 0.000009 -0.000003 0.002669
583	1O 2py -0.000007 0.011137 0.000012 -0.364524 -0.034882 -0.000041
584	1O 3pz 0.000001 0.079525 -0.000006 0.017771 -0.198586 -0.000005
585	1O 3px -0.323254 -0.000002 -0.082804 -0.000008 0.000004 0.001012
586	1O 3py 0.000004 -0.007318 -0.000006 0.192889 0.018292 0.000026
587	1O 1dz2 0.598490 -0.000018 -0.220157 -0.000014 0.000006 -0.021316
588	1O 1dxz -0.000002 0.884370 -0.000005 -0.002874 0.044883 0.000007
589	1O 1dyz -0.151391 -0.000129 0.027784 0.000001 -0.000002 0.004398
590	1O 1dx2y2 0.594291 -0.000008 0.081989 0.000008 -0.000003 -0.010473
591	1O 1dxy 0.000034 -0.081391 -0.000010 -0.031160 -0.004132 -0.000032
592	30 31 32 33 34 35
593	2.94948 2.96195 2.96834 2.98635 3.16088 3.29650
594	0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
595	-------- -------- -------- -------- -------- --------
596	0O 1s 0.000000 0.000002 0.000000 0.015656 -0.057292 -0.054963
597	0O 2s 0.000000 0.000006 0.000001 0.056047 -0.211056 -0.190944
598	0O 3s -0.000002 -0.000036 -0.000008 -0.351811 1.438949 1.247178
599	0O 4s 0.000002 0.000045 0.000010 0.429888 -2.255453 -1.703842
600	0O 5s -0.000001 -0.000014 -0.000003 0.002318 1.577956 0.955664
601	0O 1pz 0.000032 -0.049721 -0.513327 0.000002 -0.000000 -0.000000
602	0O 1px 0.000001 0.000002 0.000001 -0.434246 0.105659 0.676724
603	0O 1py 0.000018 -0.540264 0.047246 0.000003 0.000001 0.000000
604	0O 2pz -0.000045 0.069160 0.719970 -0.000003 0.000001 0.000001
605	0O 2px -0.000001 -0.000003 -0.000001 0.602606 -0.232985 -0.900894
606	0O 2py -0.000024 0.751484 -0.066265 -0.000005 -0.000001 -0.000000
607	0O 3pz 0.000025 -0.037830 -0.402958 0.000002 -0.000000 -0.000000
608	0O 3px 0.000001 0.000004 0.000001 -0.192358 0.644584 0.557880
609	0O 3py 0.000013 -0.411050 0.037087 0.000004 0.000001 -0.000000
610	0O 1dz2 0.157980 -0.000055 0.000023 0.250290 -0.353858 0.148928
611	0O 1dxz 0.000028 -0.071038 -0.740680 0.000005 0.000000 0.000001
612	0O 1dyz 0.982937 0.000041 0.000042 -0.001818 0.000722 0.000201
613	0O 1dx2y2 0.091211 -0.000037 0.000012 -0.413920 0.605116 -0.260119
614	0O 1dxy 0.000015 -0.771850 0.068168 0.000012 0.000001 0.000001
615	1O 1s 0.000000 0.000002 0.000000 0.040942 0.038184 0.049629
616	1O 2s 0.000000 0.000006 0.000001 0.145755 0.140237 0.172995
617	1O 3s -0.000000 -0.000038 -0.000007 -0.958297 -0.986463 -1.135035
618	1O 4s 0.000000 0.000052 0.000010 1.350385 1.652852 1.558420
619	1O 5s -0.000000 -0.000024 -0.000005 -0.608833 -1.348135 -0.908076
620	1O 1pz -0.000020 0.030777 0.326437 -0.000001 0.000000 0.000000
621	1O 1px -0.000000 0.000004 0.000003 0.436531 0.032161 0.592853
622	1O 1py -0.000010 0.334399 -0.030043 -0.000002 0.000001 0.000000
623	1O 2pz 0.000029 -0.043956 -0.484238 0.000002 -0.000000 -0.000000
624	1O 2px 0.000000 -0.000006 -0.000004 -0.660343 -0.119146 -0.811824
625	1O 2py 0.000013 -0.477601 0.044566 0.000004 -0.000001 0.000001
626	1O 3pz -0.000018 0.029434 0.321677 -0.000001 0.000000 0.000000
627	1O 3px -0.000000 0.000005 0.000003 0.410667 0.588245 0.518364
628	1O 3py -0.000009 0.319811 -0.029605 -0.000003 0.000000 -0.000001
629	1O 1dz2 -0.003765 0.000004 0.000003 0.412733 0.293444 -0.157526
630	1O 1dxz 0.000028 -0.034096 -0.452401 0.000003 -0.000000 0.000000
631	1O 1dyz -0.023424 -0.000000 0.000007 -0.021231 -0.007994 -0.000057
632	1O 1dx2y2 -0.002174 -0.000010 -0.000002 -0.486134 -0.422132 0.273459
633	1O 1dxy 0.000009 -0.370461 0.041637 0.000007 -0.000000 -0.000002
634	36 37
635	44.07600 44.37441
636	0.00000 0.00000
637	-------- --------
638	0O 1s -0.838473 -1.104861
639	0O 2s 1.004570 1.333397
640	0O 3s -0.782391 -1.099072
641	0O 4s 0.642285 0.998279
642	0O 5s -0.197550 -0.477830
643	0O 1pz -0.000000 0.000000
644	0O 1px 0.005388 -0.012991
645	0O 1py -0.000000 -0.000000
646	0O 2pz 0.000000 0.000000
647	0O 2px -0.001967 0.033473
648	0O 2py 0.000000 0.000000
649	0O 3pz 0.000000 -0.000000
650	0O 3px 0.010586 -0.107524
651	0O 3py 0.000000 -0.000000
652	0O 1dz2 0.002004 0.002600
653	0O 1dxz 0.000000 0.000000
654	0O 1dyz 0.000001 0.000001
655	0O 1dx2y2 -0.003478 -0.004512
656	0O 1dxy 0.000000 0.000000
657	1O 1s -1.103305 0.840499
658	1O 2s 1.324505 -1.016343
659	1O 3s -1.048067 0.850062
660	1O 4s 0.886489 -0.790429
661	1O 5s -0.318821 0.407647
662	1O 1pz 0.000000 -0.000000
663	1O 1px -0.001737 -0.013945
664	1O 1py 0.000000 -0.000000
665	1O 2pz 0.000000 0.000000
666	1O 2px -0.007091 0.032802
667	1O 2py -0.000000 0.000000
668	1O 3pz -0.000000 -0.000000
669	1O 3px 0.018898 -0.106419
670	1O 3py -0.000000 -0.000000
671	1O 1dz2 0.002644 -0.001961
672	1O 1dxz 0.000000 -0.000000
673	1O 1dyz 0.000043 -0.000031
674	1O 1dx2y2 -0.005038 0.003735
675	1O 1dxy 0.000000 -0.000000
676
677
678
679	********************************
680	* MULLIKEN POPULATION ANALYSIS *
681	********************************
682
683	-----------------------
684	MULLIKEN ATOMIC CHARGES
685	-----------------------
686	0 O : -0.076034
687	1 O : 0.076034
688	Sum of atomic charges: 0.0000000
689
690	Total SCF time: 0 days 0 hours 0 min 11 sec
691
692	------------------------------------------------------------------------------
693	ORCA MP2
694	------------------------------------------------------------------------------
695
696	Freezing NCore=4 chemical core electrons
697	MP2 will be done in the AO integral direct mode
698	The Q1-step will be done using symmetric double matrices
699	Dimension of the basis ... 38
700	Memory devoted for MP2 ... 256 MB
701	Memory needed for all in one shot ... 2 MB
702	Number of MOs that can be treated together... 1190
703	MP2 density construction ... relaxed
704	The MP2 gradient is requested => amplitudes will be stored on disk
705	Total number of MOs ... 6
706	Number of MOs treated per batch ... 6
707	Number of batches necessary ... 1
708	OPERATORS 0/ 0 PASS 0
709	-----------------------------------------------
710	MP2 CORRELATION ENERGY : -0.279791169 Eh
711	-----------------------------------------------
712
713
714	---------------------
715	MP2 DENSITY FORMATION
716	---------------------
717
718	Completing the external part of the density ... done
719	Storing the unrelaxed density ... done
720
721	Calculating G(D) ... done
722	Completing the Lagrangian ... done
723	Solving the Z-vector equations ...
724
725	------------------------------------------------------------------------------
726	ORCA CP-SCF CALCULATION
727	------------------------------------------------------------------------------
728
729	Input orbitals are from ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.gbw
730	Input Perturbation ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.pin.tmp
731	Wavefunction output ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.pout.tmp
732	Perturbation mode ... Real perturbation
733	Solver ... POPLE
734	Max. number of iterations ... 128
735	Convergence tolerance ... 1.000e-08
736	Integral handling ... Direct
737	Number of perturbations ... 1
738	Number of operators ... 1
739	Orbital ranges used for CP-SCF:
740	Operator 0: Orbitals 0... 7 to 8... 37
741	Variables per vector in CP-SCF ... 240
742	Number of vectors sought ... 1
743	CP-SCF ITERATION 0:
744	CP-SCF ITERATION 1: 0.000905512580
745	CP-SCF ITERATION 2: 0.000029871437
746	CP-SCF ITERATION 3: 0.000000682810
747	CP-SCF ITERATION 4: 0.000000046968
748	CP-SCF ITERATION 5: 0.000000002292
749	... done
750	Finalizing the relaxed density ... done
751	Transforming P to the AO basis ... done
752	Storing the relaxed density ... done
753
754	------------------------------------
755	ENERGY WEIGHTED DENSITY FINALIZATION
756	------------------------------------
757
758	Gathering the parts of the W-matrix ... done
759	Forming the Z-density ... done
760	Transforming Z to the AO basis ... done
761	Calculating G(Z) ... done
762	Finalizing the W-matrix ... done
763	Transforming W to the AO basis and storing ... done
764
765	*********************************************
766	* UNRELAXED MP2 DENSITY POPULATION ANALYSIS *
767	*********************************************
768
769	------------------------------------------------------------------------------
770	ORCA POPULATION ANALYSIS
771	------------------------------------------------------------------------------
772	Input electron density ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.pmp2ur
773	BaseName (.gbw .S,...) ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input
774
775	********************************
776	* MULLIKEN POPULATION ANALYSIS *
777	********************************
778
779	-----------------------
780	MULLIKEN ATOMIC CHARGES
781	-----------------------
782	0 O : -0.080700
783	1 O : 0.080700
784	Sum of atomic charges: 0.0000000
785
786
787	*******************************************
788	* RELAXED MP2 DENSITY POPULATION ANALYSIS *
789	*******************************************
790
791	------------------------------------------------------------------------------
792	ORCA POPULATION ANALYSIS
793	------------------------------------------------------------------------------
794	Input electron density ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.pmp2re
795	BaseName (.gbw .S,...) ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input
796
797	********************************
798	* MULLIKEN POPULATION ANALYSIS *
799	********************************
800
801	-----------------------
802	MULLIKEN ATOMIC CHARGES
803	-----------------------
804	0 O : -0.116121
805	1 O : 0.116121
806	Sum of atomic charges: 0.0000000
807
808
809	----------------------------------
810	MP2 DERIVATIVE INTEGRAL GENERATION
811	----------------------------------
812
813
814	Input Wavefunction Amplitudes ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.mp2tsaa.tmp.proc0
815	Input Correlated Electron Density ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.pmp2re
816	Input Energy Weighted Density ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.wmp2.tmp
817	Input SCF Electron Density ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.scfp.tmp
818
819	One-Electron Terms ...
820	... One-Electron Terms done
821	Prescreening matrices ... done
822
823	Batch handling in the gradient evaluation:
824	Memory available ... 256.0 MB
825	Memory per occupied orbital in Q2 ... 0.1 MB
826	Memory per occupied orbital in Q3 ... 0.0 MB
827	Total memory requirement per \|i> ... 0.1 MB
828	Max. Number of orbitals possible ... 3490
829	Number of orbitals treated per batch ... 6
830	Number of batches to be done ... 1
831	Batch 0: i= 2 ... 7
832
833	---------------------------------------
834	MP2 TOTAL ENERGY: -149.664255615 Eh
835	---------------------------------------
836
837	The final MP2 gradient
838	0: -0.04812884 0.00000042 0.00000019
839	1: 0.04812884 -0.00000042 -0.00000019
840
841	-----------------------------------
842	NORM OF THE MP2 GRADIENT: 0.068064
843	-----------------------------------
844
845	------------------------- --------------------
846	FINAL SINGLE POINT ENERGY -149.664255615059
847	------------------------- --------------------
848
849
850	***************************************
851	* ORCA property calculations *
852	***************************************
853
854	---------------------
855	Active property flags
856	---------------------
857	(+) Dipole Moment
858
859
860	------------------------------------------------------------------------------
861	ORCA ELECTRIC PROPERTIES CALCULATION
862	------------------------------------------------------------------------------
863
864	Dipole Moment Calculation ... on
865	Quadrupole Moment Calculation ... off
866	Polarizability Calculation ... off
867	GBWName ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.gbw
868	Electron density file ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.scfp.tmp
869
870	-------------
871	DIPOLE MOMENT
872	-------------
873	X Y Z
874	Electronic contribution: 0.28504 0.00000 -0.00000
875	Nuclear contribution : 0.00000 0.00000 0.00000
876	-----------------------------------------
877	Total Dipole Moment : 0.28504 0.00000 -0.00000
878	-----------------------------------------
879	Magnitude (a.u.) : 0.28504
880	Magnitude (Debye) : 0.72452
881
882
883	* MP2 UNRELAXED DENSITY *
884
885	------------------------------------------------------------------------------
886	ORCA ELECTRIC PROPERTIES CALCULATION
887	------------------------------------------------------------------------------
888
889	Dipole Moment Calculation ... on
890	Quadrupole Moment Calculation ... off
891	Polarizability Calculation ... off
892	GBWName ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.gbw
893	Electron density file ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.pmp2ur
894
895	-------------
896	DIPOLE MOMENT
897	-------------
898	X Y Z
899	Electronic contribution: 0.29971 0.00000 -0.00000
900	Nuclear contribution : 0.00000 0.00000 0.00000
901	-----------------------------------------
902	Total Dipole Moment : 0.29971 0.00000 -0.00000
903	-----------------------------------------
904	Magnitude (a.u.) : 0.29971
905	Magnitude (Debye) : 0.76181
906
907
908	* MP2 RELAXED DENSITY *
909
910	------------------------------------------------------------------------------
911	ORCA ELECTRIC PROPERTIES CALCULATION
912	------------------------------------------------------------------------------
913
914	Dipole Moment Calculation ... on
915	Quadrupole Moment Calculation ... off
916	Polarizability Calculation ... off
917	GBWName ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.gbw
918	Electron density file ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.pmp2re
919
920	-------------
921	DIPOLE MOMENT
922	-------------
923	X Y Z
924	Electronic contribution: 0.43743 0.00000 -0.00000
925	Nuclear contribution : 0.00000 0.00000 0.00000
926	-----------------------------------------
927	Total Dipole Moment : 0.43743 0.00000 -0.00000
928	-----------------------------------------
929	Magnitude (a.u.) : 0.43743
930	Magnitude (Debye) : 1.11187
931
932
933	Timings for individual modules:
934
935	Sum of individual times ... 12.959 sec (= 0.216 min)
936	GTO integral calculation ... 0.333 sec (= 0.006 min) 2.6 %
937	SCF iterations ... 11.169 sec (= 0.186 min) 86.2 %
938	MP2 module ... 1.457 sec (= 0.024 min) 11.2 %
939	**ORCA TERMINATED NORMALLY**
940	TOTAL RUN TIME: 0 days 0 hours 0 minutes 13 seconds 270 msec
941
942	*****************
943	* O R C A *
944	*****************
945
946	--- An Ab Initio, DFT and Semiempirical electronic structure package ---
947
948	#######################################################
949	# -***- #
950	# Department of molecular theory and spectroscopy #
951	# Directorship: Frank Neese #
952	# Max Planck Institute for Chemical Energy Conversion #
953	# D-45470 Muelheim/Ruhr #
954	# Germany #
955	# #
956	# All rights reserved #
957	# -***- #
958	#######################################################
959
960
961	Program Version 4.0.0.2 - RELEASE -
962
963
964	With contributions from (in alphabetic order):
965	Daniel Aravena : Magnetic Properties
966	Michael Atanasov : Ab Initio Ligand Field Theory
967	Ute Becker : Parallelization
968	Martin Brehm : Molecular dynamics
969	Dmytro Bykov : SCF Hessian
970	Vijay G. Chilkuri : MRCI spin determinant printing
971	Dipayan Datta : RHF DLPNO-CCSD density
972	Achintya Kumar Dutta : EOM-CC, STEOM-CC
973	Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
974	Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization
975	Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
976	Lee Huntington : MR-EOM, pCC
977	Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
978	Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
979	Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
980	Martin Krupicka : AUTO-CI
981	Dagmar Lenk : GEPOL surface
982	Dimitrios Liakos : Extrapolation schemes; parallel MDCI
983	Dimitrios Manganas : ROCIS; embedding schemes
984	Dimitrios Pantazis : SARC Basis sets
985	Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
986	Peter Pinski : DLPNO-MP2
987	Christoph Reimann : Effective Core Potentials
988	Marius Retegan : Local ZFS, SOC
989	Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
990	Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB
991	Michael Roemelt : Restricted open shell CIS
992	Masaaki Saitow : Open-shell DLPNO
993	Barbara Sandhoefer : DKH picture change effects
994	Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
995	Georgi Stoychev : AutoAux
996	Boris Wezisla : Elementary symmetry handling
997	Frank Wennmohs : Technical directorship
998
999
1000	We gratefully acknowledge several colleagues who have allowed us to
1001	interface, adapt or use parts of their codes:
1002	Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization,
1003	C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF
1004	Ed Valeev : LibInt (2-el integral package), F12 methods
1005	Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
1006	Ulf Ekstrom : XCFun DFT Library
1007	Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
1008	Jiri Pittner, Ondrej Demel : Mk-CCSD
1009	Frank Weinhold : gennbo (NPA and NBO analysis)
1010	Christopher J. Cramer and Donald G. Truhlar : smd solvation model
1011
1012
1013	Your calculation uses the libint2 library for the computation of 2-el integrals
1014	For citations please refer to: http://libint.valeyev.net
1015
1016	This ORCA versions uses:
1017	CBLAS interface : Fast vector & matrix operations
1018	LAPACKE interface : Fast linear algebra routines
1019	SCALAPACK package : Parallel linear algebra routines
1020
1021
1022	SCAN-COORDS
1023	Your calculation utilizes the basis: TZVP
1024
1025	================================================================================
1026	WARNINGS
1027	Please study these warnings very carefully!
1028	================================================================================
1029
1030	Warning: TCutStore was < 0. Adjusted to Thresh (uncritical)
1031
1032	WARNING: The frozen-core approximation for MP2-gradient calculations is turned on by default.
1033
1034	WARNING: Post HF methods need fully converged wavefunctions
1035	===> : Setting SCFConvForced true
1036	You can overwrite this default with %scf ConvForced false
1037
1038
1039	INFO : the flag for use of LIBINT has been found!
1040
1041	================================================================================
1042	INPUT FILE
1043	================================================================================
1044	NAME = /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input
1045	\| 1> ! MP2 RHF TZVP TightSCF EnGrad printbasis
1046	\| 2> %output PrintLevel Mini Print[ P_Mulliken ] 1 Print[P_AtCharges_M] 1 end
1047	\| 3> %output Print[ P_Basis ] 2 Print[ P_MOs ] 1 end
1048	\| 4>
1049	\| 5>
1050	\| 6> %coords
1051	\| 7> CTyp xyz
1052	\| 8> Charge 0.000000
1053	\| 9> Mult 1.000000
1054	\| 10> Units Angs
1055	\| 11> coords
1056	\| 12>
1057	\| 13> O 0.100000 -0.000001 -0.000000
1058	\| 14> O 1.900000 0.000001 0.000000
1059	\| 15> end
1060	\| 16> end
1061	\| 17>
1062	\| 18> **END OF INPUT**
1063	================================================================================
1064
1065	*******************************
1066	* Energy+Gradient Calculation *
1067	*******************************
1068
1069	---------------------------------
1070	CARTESIAN COORDINATES (ANGSTROEM)
1071	---------------------------------
1072	O 0.100000 -0.000001 -0.000000
1073	O 1.900000 0.000001 0.000000
1074
1075	----------------------------
1076	CARTESIAN COORDINATES (A.U.)
1077	----------------------------
1078	NO LB ZA FRAG MASS X Y Z
1079	0 O 8.0000 0 15.999 0.188973 -0.000002 -0.000000
1080	1 O 8.0000 0 15.999 3.590480 0.000002 0.000000
1081
1082	---------------------
1083	BASIS SET INFORMATION
1084	---------------------
1085	There are 1 groups of distinct atoms
1086
1087	Group 1 Type O : 11s6p1d contracted to 5s3p1d pattern {62111/411/1}
1088
1089	Atom 0O basis set group => 1
1090	Atom 1O basis set group => 1
1091
1092	-------------------------
1093	BASIS SET IN INPUT FORMAT
1094	-------------------------
1095
1096	# Basis set for element : O
1097	NewGTO O
1098	S 6
1099	1 27032.3826310000 0.0005722654
1100	2 4052.3871392000 0.0044353333
1101	3 922.3272271000 0.0230201034
1102	4 261.2407098900 0.0928224938
1103	5 85.3546413500 0.2937849971
1104	6 31.0350352400 0.6740160462
1105	S 2
1106	1 12.2608607300 0.6383993750
1107	2 4.9987076000 0.3953458663
1108	S 1
1109	1 1.1703108200 1.0000000000
1110	S 1
1111	1 0.4647474100 1.0000000000
1112	S 1
1113	1 0.1850453600 1.0000000000
1114	P 4
1115	1 63.2749548000 0.0120183316
1116	2 14.6270493800 0.0830054304
1117	3 4.4501223500 0.3199174388
1118	4 1.5275799600 0.7071554258
1119	P 1
1120	1 0.5293511800 1.0000000000
1121	P 1
1122	1 0.1747842100 1.0000000000
1123	D 1
1124	1 1.2000000000 1.0000000000
1125	end;
1126
1127
1128	Checking for AutoStart:
1129	The File: /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.gbw exists
1130	Trying to determine its content:
1131	... Fine, the file contains calculation information
1132	... Fine, the calculation information was read
1133	... Fine, the file contains a basis set
1134	... Fine, the basis set was read
1135	... Fine, the file contains a geometry
1136	... Fine, the geometry was read
1137	... Fine, the file contains a set of orbitals
1138	... Fine, the orbitals can be read
1139	=> possible old guess file was deleted
1140	=> GBW file was renamed to GES file
1141	=> GES file is set as startup file
1142	=> Guess is set to MORead
1143	... now leaving AutoStart
1144
1145
1146	Diagonalization of the overlap matrix:
1147	Smallest eigenvalue ... 1.478e-02
1148	Time for diagonalization ... 0.001 sec
1149	Threshold for overlap eigenvalues ... 1.000e-08
1150	Number of eigenvalues below threshold ... 0
1151	Time for construction of square roots ... 0.000 sec
1152	Total time needed ... 0.001 sec
1153
1154	--------------
1155	SCF ITERATIONS
1156	--------------
1157	ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
1158	* Starting incremental Fock matrix formation *
1159	0 -149.3856173685 0.000000000000 0.00450563 0.00047709 0.0551934 0.7000
1160	1 -149.3869655918 -0.001348223300 0.00461592 0.00047369 0.0466964 0.7000
1161	*Turning on DIIS*
1162	2 -149.3882054318 -0.001239840002 0.01331810 0.00135976 0.0385822 0.0000
1163	3 -149.3972295345 -0.009024102728 0.00721768 0.00080064 0.0163478 0.0000
1164	4 -149.3987289519 -0.001499417352 0.00468471 0.00047557 0.0092544 0.0000
1165	5 -149.3979096011 0.000819350773 0.00342117 0.00031591 0.0061979 0.0000
1166	6 -149.3968560434 0.001053557689 0.00205483 0.00018969 0.0032740 0.0000
1167	* Initiating the SOSCF procedure *
1168	* Shutting down DIIS *
1169	* Re-Reading the Fockian *
1170	* Removing any level shift *
1171	ITER Energy Delta-E Grad Rot Max-DP RMS-DP
1172	7 -149.39517380 0.0016822451 0.002034 0.002034 0.001052 0.000088
1173	* Restarting incremental Fock matrix formation *
1174	8 -149.39398775 0.0011860510 0.000441 0.000915 0.000385 0.000028
1175	9 -149.39398911 -0.0000013594 0.000202 0.000995 0.000393 0.000035
1176	10 -149.39398967 -0.0000005674 0.000084 0.000123 0.000119 0.000007
1177	11 -149.39398973 -0.0000000510 0.000046 0.000066 0.000045 0.000003
1178	12 -149.39398974 -0.0000000136 0.000017 0.000037 0.000025 0.000002
1179	** Energy Check signals convergence **
1180	*Rediagonalizing the Fockian in SOSCF/NRSCF*
1181
1182	*****************************************************
1183	* SUCCESS *
1184	* SCF CONVERGED AFTER 13 CYCLES *
1185	*****************************************************
1186
1187	Total Energy : -149.39398974 Eh -4065.21713 eV
1188	Last Energy change ... -1.7976e-09 Tolerance : 1.0000e-08
1189	Last MAX-Density change ... 1.7998e-06 Tolerance : 1.0000e-07
1190	** THE GBW FILE WAS UPDATED (/dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.gbw) **
1191	** DENSITY FILE WAS UPDATED (/dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.scfp.tmp) **
1192	** ENERGY FILE WAS UPDATED (/dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.en.tmp) **
1193	----------------
1194	ORBITAL ENERGIES
1195	----------------
1196
1197	NO OCC E(Eh) E(eV)
1198	0 2.0000 -20.787706 -565.6623
1199	1 2.0000 -20.675344 -562.6047
1200	2 2.0000 -1.365194 -37.1488
1201	3 2.0000 -1.212673 -32.9985
1202	4 2.0000 -0.662314 -18.0225
1203	5 2.0000 -0.641898 -17.4669
1204	6 2.0000 -0.547171 -14.8893
1205	7 2.0000 -0.542755 -14.7691
1206	8 0.0000 -0.064332 -1.7506
1207	9 0.0000 0.068378 1.8607
1208	10 0.0000 0.462631 12.5888
1209	11 0.0000 0.527019 14.3409
1210	12 0.0000 0.534296 14.5389
1211	13 0.0000 0.557294 15.1648
1212	14 0.0000 0.637386 17.3441
1213	15 0.0000 0.642159 17.4740
1214	16 0.0000 0.682181 18.5631
1215	17 0.0000 0.824917 22.4471
1216	18 0.0000 2.313262 62.9471
1217	19 0.0000 2.746513 74.7364
1218	20 0.0000 2.753924 74.9381
1219	21 0.0000 2.822884 76.8146
1220	22 0.0000 2.831278 77.0430
1221	23 0.0000 2.838120 77.2292
1222	24 0.0000 2.838265 77.2331
1223	25 0.0000 2.844737 77.4092
1224	26 0.0000 2.900309 78.9214
1225	27 0.0000 2.941781 80.0499
1226	28 0.0000 2.943774 80.1042
1227	29 0.0000 2.955607 80.4262
1228	30 0.0000 2.955634 80.4269
1229	31 0.0000 2.998718 81.5993
1230	32 0.0000 3.009238 81.8855
1231	33 0.0000 3.031081 82.4799
1232	34 0.0000 3.164033 86.0977
1233	35 0.0000 3.720965 101.2526
1234	36 0.0000 44.044390 1198.5088
1235	37 0.0000 44.475365 1210.2362
1236	------------------
1237	MOLECULAR ORBITALS
1238	------------------
1239	0 1 2 3 4 5
1240	-20.78771 -20.67534 -1.36519 -1.21267 -0.66231 -0.64190
1241	2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
1242	-------- -------- -------- -------- -------- --------
1243	0O 1s -0.000195 0.435762 -0.047713 0.094282 -0.000000 -0.020775
1244	0O 2s -0.000332 0.642762 -0.115657 0.229889 -0.000000 -0.051880
1245	0O 3s 0.000284 0.020176 0.168319 -0.347390 0.000000 0.091247
1246	0O 4s -0.000594 -0.006635 0.236807 -0.464705 0.000000 0.093781
1247	0O 5s 0.000789 0.002754 0.086838 -0.201913 0.000000 0.117066
1248	0O 1pz -0.000000 0.000000 -0.000000 0.000000 0.140879 0.000000
1249	0O 1px 0.000048 0.000594 0.019783 0.012707 -0.000000 -0.111419
1250	0O 1py 0.000000 0.000000 -0.000000 0.000000 -0.012970 0.000001
1251	0O 2pz -0.000000 -0.000000 -0.000000 0.000000 0.123765 0.000000
1252	0O 2px -0.000242 -0.000471 0.026615 0.010612 -0.000000 -0.117987
1253	0O 2py -0.000000 -0.000000 -0.000000 0.000000 -0.011394 0.000001
1254	0O 3pz -0.000000 0.000000 0.000000 0.000000 0.065177 0.000000
1255	0O 3px 0.000411 0.000615 0.006664 -0.005415 -0.000000 -0.035082
1256	0O 3py 0.000000 0.000000 0.000000 0.000000 -0.006000 0.000001
1257	0O 1dz2 0.000050 0.000341 -0.002809 -0.001638 0.000000 0.007152
1258	0O 1dxz -0.000000 -0.000000 -0.000000 0.000000 0.005033 -0.000000
1259	0O 1dyz -0.000001 -0.000008 0.000076 -0.000015 -0.000000 -0.000040
1260	0O 1dx2y2 -0.000078 -0.000510 0.004047 0.002995 -0.000000 -0.011960
1261	0O 1dxy -0.000000 -0.000000 -0.000000 0.000000 -0.000463 -0.000000
1262	1O 1s -0.435766 -0.000209 -0.093148 -0.054028 -0.000000 -0.003485
1263	1O 2s -0.642779 -0.000262 -0.226574 -0.131976 -0.000000 -0.009303
1264	1O 3s -0.020124 -0.000309 0.336519 0.201316 0.000000 0.024913
1265	1O 4s 0.006557 0.000655 0.480461 0.276879 -0.000000 -0.000561
1266	1O 5s -0.002603 -0.000890 0.147065 0.115673 0.000000 0.008565
1267	1O 1pz -0.000000 -0.000000 0.000000 -0.000000 0.479002 -0.000001
1268	1O 1px 0.000419 0.000052 -0.026655 0.052003 0.000001 0.469590
1269	1O 1py -0.000000 0.000000 0.000000 -0.000000 -0.044099 -0.000003
1270	1O 2pz 0.000000 0.000000 0.000000 -0.000000 0.419151 -0.000001
1271	1O 2px -0.000331 -0.000251 -0.033856 0.041690 0.000001 0.433651
1272	1O 2py 0.000000 -0.000000 0.000000 -0.000000 -0.038589 -0.000003
1273	1O 3pz -0.000000 -0.000000 0.000000 0.000000 0.221813 -0.000001
1274	1O 3px 0.000482 0.000462 0.001570 0.008298 0.000000 0.230049
1275	1O 3py 0.000000 0.000000 0.000000 -0.000000 -0.020421 -0.000002
1276	1O 1dz2 -0.000385 -0.000051 -0.001503 0.002483 0.000000 0.005382
1277	1O 1dxz 0.000000 0.000000 -0.000000 -0.000000 -0.004724 0.000000
1278	1O 1dyz 0.000115 0.000001 -0.000394 -0.000258 0.000000 -0.000025
1279	1O 1dx2y2 -0.000572 0.000076 0.006845 -0.001527 -0.000000 -0.009049
1280	1O 1dxy 0.000000 0.000000 -0.000000 -0.000000 0.000435 0.000000
1281	6 7 8 9 10 11
1282	-0.54717 -0.54275 -0.06433 0.06838 0.46263 0.52702
1283	2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
1284	-------- -------- -------- -------- -------- --------
1285	0O 1s -0.000000 0.000000 -0.000000 0.011707 -0.025245 0.034597
1286	0O 2s -0.000000 0.000000 -0.000000 0.028254 -0.052168 0.072892
1287	0O 3s 0.000000 -0.000000 0.000000 -0.035708 -0.061629 0.064626
1288	0O 4s 0.000000 -0.000000 0.000000 -0.093781 0.873070 -1.099571
1289	0O 5s 0.000001 -0.000000 0.000001 -0.124324 -0.948672 0.712220
1290	0O 1pz -0.043822 0.476424 -0.010793 -0.000000 -0.000000 -0.000000
1291	0O 1px 0.000003 -0.000000 -0.000002 -0.406603 0.018170 0.174052
1292	0O 1py -0.475991 -0.043862 -0.117236 -0.000002 -0.000000 -0.000001
1293	0O 2pz -0.038445 0.415254 -0.009723 -0.000000 -0.000000 -0.000001
1294	0O 2px 0.000003 -0.000000 -0.000002 -0.360178 0.028837 0.371422
1295	0O 2py -0.417594 -0.038230 -0.105616 -0.000001 -0.000001 -0.000002
1296	0O 3pz -0.025495 0.266569 -0.008488 -0.000001 0.000000 0.000002
1297	0O 3px 0.000002 -0.000000 -0.000002 -0.600565 0.001788 -0.884142
1298	0O 3py -0.276931 -0.024541 -0.092196 -0.000003 0.000001 0.000003
1299	0O 1dz2 -0.000000 -0.000000 0.000000 -0.000225 -0.003343 0.008521
1300	0O 1dxz -0.000534 0.001579 0.000647 -0.000000 0.000000 0.000000
1301	0O 1dyz -0.000000 -0.000000 0.000000 -0.000059 -0.000050 0.000040
1302	0O 1dx2y2 -0.000000 0.000000 -0.000000 0.001027 0.006332 -0.015185
1303	0O 1dxy -0.005800 -0.000145 0.007028 -0.000000 0.000000 -0.000000
1304	1O 1s 0.000000 -0.000000 -0.000000 -0.019905 -0.042947 -0.001645
1305	1O 2s 0.000000 -0.000000 -0.000000 -0.049545 -0.089950 -0.004520
1306	1O 3s -0.000000 0.000000 0.000000 0.080994 -0.091764 0.016552
1307	1O 4s -0.000000 0.000000 -0.000000 0.136237 1.487348 -0.052514
1308	1O 5s -0.000001 0.000000 0.000001 0.201869 -1.482126 0.327571
1309	1O 1pz -0.005887 -0.176442 0.037334 -0.000000 0.000000 -0.000001
1310	1O 1px 0.000001 -0.000000 0.000002 -0.197797 0.102433 0.168143
1311	1O 1py -0.063947 0.016244 0.405518 -0.000001 0.000000 -0.000002
1312	1O 2pz -0.005677 -0.154506 0.033778 -0.000000 0.000000 -0.000002
1313	1O 2px 0.000001 -0.000000 0.000002 -0.160133 0.252339 0.443236
1314	1O 2py -0.061664 0.014224 0.366896 -0.000001 0.000000 -0.000004
1315	1O 3pz -0.004746 -0.091540 0.041024 -0.000000 -0.000000 0.000003
1316	1O 3px 0.000001 -0.000000 0.000002 -0.311029 -0.572340 -1.032536
1317	1O 3py -0.051553 0.008428 0.445606 -0.000003 0.000000 0.000006
1318	1O 1dz2 -0.000000 -0.000000 0.000000 0.007319 -0.006307 0.001278
1319	1O 1dxz 0.000738 -0.004255 -0.000181 0.000000 0.000000 -0.000000
1320	1O 1dyz -0.000000 -0.000000 0.000000 0.000042 0.000532 0.000071
1321	1O 1dx2y2 0.000000 -0.000000 -0.000000 -0.013130 0.005197 -0.002972
1322	1O 1dxy 0.008016 0.000392 -0.001962 0.000000 0.000000 -0.000000
1323	12 13 14 15 16 17
1324	0.53430 0.55729 0.63739 0.64216 0.68218 0.82492
1325	0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1326	-------- -------- -------- -------- -------- --------
1327	0O 1s 0.000000 0.000000 0.000000 -0.000000 -0.002771 -0.030075
1328	0O 2s 0.000000 0.000000 0.000000 -0.000000 -0.003892 -0.058065
1329	0O 3s 0.000000 0.000001 0.000000 0.000000 -0.038394 -0.171813
1330	0O 4s -0.000002 -0.000008 -0.000000 -0.000000 0.138060 1.819471
1331	0O 5s 0.000002 0.000006 0.000000 -0.000001 0.335433 -3.218405
1332	0O 1pz 0.153606 0.016106 0.211554 0.018142 0.000000 0.000000
1333	0O 1px 0.000000 0.000001 0.000000 -0.000001 0.198304 0.089306
1334	0O 1py -0.014142 0.174945 -0.019477 0.197061 0.000001 0.000000
1335	0O 2pz 0.364392 0.041031 0.619947 0.052923 0.000001 0.000000
1336	0O 2px 0.000001 0.000003 -0.000000 -0.000003 0.713029 0.342034
1337	0O 2py -0.033547 0.445674 -0.057075 0.574850 0.000004 0.000001
1338	0O 3pz -0.467498 -0.059267 -1.285416 -0.110847 -0.000001 -0.000000
1339	0O 3px -0.000002 -0.000004 0.000000 0.000005 -0.798542 -1.877839
1340	0O 3py 0.043040 -0.643760 0.118341 -1.204018 -0.000006 -0.000003
1341	0O 1dz2 0.000000 0.000000 0.000000 0.000000 -0.019560 -0.009814
1342	0O 1dxz -0.003690 0.000022 0.009899 0.000836 0.000000 0.000000
1343	0O 1dyz -0.000000 0.000000 0.000000 0.000000 -0.000069 -0.000007
1344	0O 1dx2y2 -0.000000 -0.000000 -0.000000 -0.000000 0.034617 0.017076
1345	0O 1dxy 0.000340 0.000234 -0.000911 0.009084 0.000000 0.000000
1346	1O 1s 0.000000 -0.000000 0.000000 0.000000 -0.014536 0.023503
1347	1O 2s 0.000000 -0.000000 0.000000 0.000000 -0.026654 0.046552
1348	1O 3s 0.000000 -0.000000 0.000000 0.000000 -0.101432 0.122941
1349	1O 4s -0.000000 0.000002 -0.000000 -0.000002 0.806159 -1.503769
1350	1O 5s 0.000001 -0.000001 0.000000 0.000001 -0.672012 3.009454
1351	1O 1pz 0.228899 0.023862 -0.115025 -0.016182 -0.000000 0.000000
1352	1O 1px 0.000000 0.000002 0.000000 0.000000 -0.107135 0.043885
1353	1O 1py -0.021073 0.259187 0.010590 -0.175771 -0.000001 0.000000
1354	1O 2pz 0.589563 0.057868 -0.363123 -0.046186 -0.000000 0.000000
1355	1O 2px 0.000001 0.000004 0.000000 0.000002 -0.543108 0.155249
1356	1O 2py -0.054278 0.628562 0.033431 -0.501669 -0.000003 0.000000
1357	1O 3pz -1.023271 -0.078229 0.909788 0.093599 0.000001 -0.000000
1358	1O 3px -0.000002 -0.000006 -0.000000 -0.000005 0.990920 -1.653320
1359	1O 3py 0.094207 -0.849726 -0.083759 1.016672 0.000005 -0.000002
1360	1O 1dz2 0.000000 -0.000000 0.000000 0.000000 -0.025873 0.005675
1361	1O 1dxz -0.000179 0.000037 0.013950 0.001225 0.000000 -0.000000
1362	1O 1dyz 0.000000 0.000000 0.000000 -0.000000 0.000221 -0.000300
1363	1O 1dx2y2 -0.000000 -0.000000 -0.000000 -0.000000 0.042432 -0.006598
1364	1O 1dxy 0.000016 0.000405 -0.001284 0.013302 0.000000 -0.000000
1365	18 19 20 21 22 23
1366	2.31326 2.74651 2.75392 2.82288 2.83128 2.83812
1367	0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1368	-------- -------- -------- -------- -------- --------
1369	0O 1s 0.040640 -0.000000 0.000000 0.005255 -0.000000 -0.007754
1370	0O 2s 0.141166 -0.000000 0.000000 0.020533 -0.000000 -0.025872
1371	0O 3s -0.821821 0.000000 -0.000000 -0.138380 0.000003 0.148825
1372	0O 4s 1.030283 -0.000001 0.000000 0.185600 -0.000004 -0.157190
1373	0O 5s -0.351093 0.000000 -0.000000 -0.126299 0.000004 -0.050987
1374	0O 1pz 0.000000 0.040061 -0.471801 -0.000001 -0.024930 -0.000000
1375	0O 1px -0.517415 -0.000001 -0.000000 -0.145329 0.000005 -0.135884
1376	0O 1py -0.000000 0.435138 0.043436 -0.000007 -0.270793 -0.000002
1377	0O 2pz -0.000000 -0.052960 0.624329 0.000001 0.030183 0.000000
1378	0O 2px 0.515085 0.000001 -0.000000 0.201864 -0.000006 0.182080
1379	0O 2py 0.000000 -0.575246 -0.057478 0.000008 0.327851 0.000003
1380	0O 3pz 0.000000 0.023039 -0.258072 -0.000000 -0.003745 0.000000
1381	0O 3px -0.226188 -0.000001 0.000000 -0.106086 0.000004 -0.140934
1382	0O 3py -0.000000 0.250252 0.023759 -0.000001 -0.040675 -0.000000
1383	0O 1dz2 -0.202308 0.000000 0.000000 0.036701 -0.000001 0.087764
1384	0O 1dxz 0.000000 -0.036185 0.375813 -0.000001 -0.027642 -0.000000
1385	0O 1dyz 0.000028 -0.000000 0.000000 0.005176 -0.000000 -0.011796
1386	0O 1dx2y2 0.350105 0.000001 0.000000 -0.119318 0.000004 -0.024968
1387	0O 1dxy 0.000001 -0.393042 -0.034599 -0.000006 -0.300249 -0.000003
1388	1O 1s 0.040677 0.000000 0.000000 0.081199 -0.000002 0.024959
1389	1O 2s 0.142477 0.000000 0.000000 0.287187 -0.000007 0.090206
1390	1O 3s -0.833792 -0.000002 -0.000000 -1.808346 0.000047 -0.553405
1391	1O 4s 1.047600 0.000003 0.000000 2.329779 -0.000060 0.670574
1392	1O 5s -0.372906 -0.000001 -0.000000 -0.883520 0.000022 -0.172151
1393	1O 1pz -0.000000 0.067401 -0.796595 -0.000002 -0.077045 -0.000001
1394	1O 1px 0.551171 -0.000002 -0.000000 -0.733336 0.000021 -0.387841
1395	1O 1py 0.000001 0.732110 0.073338 -0.000021 -0.836859 -0.000007
1396	1O 2pz 0.000000 -0.086014 1.064903 0.000002 0.099495 0.000001
1397	1O 2px -0.614118 0.000002 0.000000 0.979571 -0.000029 0.532764
1398	1O 2py -0.000000 -0.934286 -0.098039 0.000027 1.080710 0.000009
1399	1O 3pz -0.000000 0.037927 -0.471865 -0.000001 -0.044087 -0.000000
1400	1O 3px 0.270683 -0.000001 -0.000000 -0.458482 0.000014 -0.310912
1401	1O 3py 0.000000 0.411964 0.043442 -0.000012 -0.478875 -0.000004
1402	1O 1dz2 -0.208881 -0.000001 -0.000000 -0.430338 0.000004 0.672284
1403	1O 1dxz -0.000000 0.054309 -0.504114 0.000001 0.057016 0.000001
1404	1O 1dyz -0.000905 0.000000 -0.000001 0.075009 -0.000000 -0.163426
1405	1O 1dx2y2 0.371534 -0.000002 -0.000000 -0.062474 -0.000005 0.595661
1406	1O 1dxy 0.000001 0.589906 0.046411 0.000014 0.619306 0.000007
1407	24 25 26 27 28 29
1408	2.83827 2.84474 2.90031 2.94178 2.94377 2.95561
1409	0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1410	-------- -------- -------- -------- -------- --------
1411	0O 1s -0.000000 -0.000000 0.083896 -0.000000 -0.000000 -0.000792
1412	0O 2s -0.000000 -0.000000 0.296615 -0.000000 -0.000000 -0.002764
1413	0O 3s 0.000000 0.000000 -1.848200 0.000002 0.000000 0.019084
1414	0O 4s -0.000000 -0.000000 2.315166 -0.000002 -0.000000 -0.030683
1415	0O 5s -0.000000 0.000000 -0.731886 0.000000 -0.000000 0.024842
1416	0O 1pz -0.000005 -0.213979 0.000000 0.100749 -1.088461 0.000000
1417	0O 1px -0.000000 -0.000000 0.778618 -0.000002 -0.000000 0.003641
1418	0O 1py 0.000000 0.019700 0.000002 1.094338 0.100208 0.000003
1419	0O 2pz 0.000006 0.253070 -0.000000 -0.134800 1.462313 -0.000000
1420	0O 2px 0.000000 0.000000 -0.997341 0.000003 0.000000 -0.005858
1421	0O 2py -0.000001 -0.023299 -0.000003 -1.464198 -0.134627 -0.000005
1422	0O 3pz -0.000000 -0.011317 0.000000 0.065328 -0.711679 0.000000
1423	0O 3px -0.000000 -0.000000 0.556544 -0.000002 -0.000000 0.011588
1424	0O 3py 0.000000 0.001042 0.000001 0.709588 0.065520 0.000002
1425	0O 1dz2 0.011377 -0.000000 -0.072968 -0.000002 -0.000001 0.845560
1426	0O 1dxz -0.000007 -0.385171 0.000000 0.008470 -0.121869 0.000000
1427	0O 1dyz 0.070741 -0.000002 -0.001330 0.000001 -0.000004 -0.182111
1428	0O 1dx2y2 0.006568 -0.000000 0.140708 -0.000002 -0.000000 0.496768
1429	0O 1dxy 0.000001 0.035460 0.000001 0.092001 0.011220 0.000000
1430	1O 1s 0.000000 -0.000000 0.034533 -0.000000 -0.000000 0.000669
1431	1O 2s 0.000000 -0.000000 0.125327 -0.000000 -0.000000 0.002284
1432	1O 3s -0.000000 0.000000 -0.822578 0.000001 0.000000 -0.016067
1433	1O 4s 0.000000 -0.000000 1.145707 -0.000002 -0.000000 0.025665
1434	1O 5s -0.000000 0.000000 -0.644153 0.000001 0.000000 -0.021852
1435	1O 1pz -0.000016 -0.742924 0.000000 -0.046821 0.499899 -0.000000
1436	1O 1px -0.000000 -0.000000 0.037482 0.000001 0.000000 0.003132
1437	1O 1py 0.000001 0.068397 -0.000000 -0.508565 -0.046023 -0.000002
1438	1O 2pz 0.000022 0.996475 -0.000000 0.062781 -0.697005 0.000000
1439	1O 2px 0.000000 0.000000 -0.087878 -0.000001 -0.000000 -0.004947
1440	1O 2py -0.000002 -0.091740 0.000001 0.681930 0.064169 0.000002
1441	1O 3pz -0.000010 -0.439011 -0.000000 -0.037371 0.415892 -0.000000
1442	1O 3px -0.000000 -0.000000 0.161511 0.000000 -0.000000 0.010458
1443	1O 3py 0.000001 0.040417 -0.000000 -0.405920 -0.038289 -0.000001
1444	1O 1dz2 0.157699 -0.000003 0.223874 0.000000 0.000000 -0.058205
1445	1O 1dxz 0.000013 0.653460 0.000000 -0.006789 0.066765 0.000000
1446	1O 1dyz 0.980574 -0.000020 -0.023287 -0.000000 0.000000 0.013071
1447	1O 1dx2y2 0.091047 -0.000002 -0.136960 0.000000 0.000000 -0.039957
1448	1O 1dxy -0.000001 -0.060160 0.000000 -0.073744 -0.006147 -0.000002
1449	30 31 32 33 34 35
1450	2.95563 2.99872 3.00924 3.03108 3.16403 3.72097
1451	0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1452	-------- -------- -------- -------- -------- --------
1453	0O 1s -0.000000 0.000000 -0.000000 0.004207 0.076584 -0.044887
1454	0O 2s -0.000000 0.000000 -0.000000 0.012552 0.279604 -0.154371
1455	0O 3s 0.000000 -0.000002 0.000000 -0.056294 -1.891127 1.051728
1456	0O 4s -0.000000 0.000003 -0.000000 0.005393 2.895933 -1.400515
1457	0O 5s 0.000000 -0.000000 -0.000000 0.349811 -2.087234 0.715873
1458	0O 1pz -0.000004 0.001002 -0.042567 -0.000000 0.000000 -0.000000
1459	0O 1px -0.000000 -0.000000 0.000000 -0.467344 -0.259303 0.606489
1460	0O 1py 0.000000 0.010885 0.003919 -0.000001 -0.000001 0.000001
1461	0O 2pz 0.000006 0.002087 0.018511 0.000000 -0.000000 0.000000
1462	0O 2px 0.000000 0.000000 -0.000000 0.636126 0.434494 -0.888046
1463	0O 2py -0.000000 0.022670 -0.001704 0.000001 0.000001 -0.000001
1464	0O 3pz -0.000003 -0.007856 0.070587 0.000000 0.000000 -0.000000
1465	0O 3px -0.000000 0.000000 -0.000000 -0.124421 -0.870216 0.426224
1466	0O 3py 0.000000 -0.085329 -0.006499 -0.000000 -0.000001 0.000000
1467	0O 1dz2 0.157710 -0.000001 -0.000001 0.204566 0.333555 0.252771
1468	0O 1dxz -0.000001 -0.079366 0.831778 0.000000 -0.000000 0.000000
1469	0O 1dyz 0.980643 0.000001 -0.000000 -0.000716 -0.001785 0.000071
1470	0O 1dx2y2 0.091054 0.000001 -0.000000 -0.346603 -0.558511 -0.438582
1471	0O 1dxy 0.000000 -0.862077 -0.076577 0.000001 -0.000001 -0.000001
1472	1O 1s 0.000000 0.000000 -0.000000 0.053253 -0.043523 0.042274
1473	1O 2s 0.000000 0.000001 -0.000000 0.189223 -0.160515 0.146958
1474	1O 3s -0.000000 -0.000004 0.000001 -1.253569 1.130376 -1.010972
1475	1O 4s 0.000000 0.000006 -0.000001 1.832010 -1.866058 1.355989
1476	1O 5s -0.000000 -0.000003 0.000000 -0.981149 1.705835 -0.706128
1477	1O 1pz 0.000002 -0.008515 0.086730 0.000000 -0.000000 0.000000
1478	1O 1px 0.000000 0.000001 -0.000000 0.442487 -0.058209 0.561646
1479	1O 1py -0.000000 -0.092493 -0.007985 0.000001 -0.000000 0.000001
1480	1O 2pz -0.000002 0.007349 -0.074837 -0.000000 0.000000 0.000000
1481	1O 2px -0.000000 -0.000001 0.000000 -0.677616 0.135269 -0.850368
1482	1O 2py 0.000000 0.079823 0.006890 -0.000001 0.000000 -0.000001
1483	1O 3pz 0.000001 0.005577 -0.060194 0.000000 -0.000000 -0.000000
1484	1O 3px 0.000000 0.000001 -0.000000 0.569886 -0.703254 0.411940
1485	1O 3py -0.000000 0.060577 0.005542 0.000001 -0.000001 0.000000
1486	1O 1dz2 -0.011529 0.000000 -0.000000 0.399766 -0.176336 -0.248719
1487	1O 1dxz 0.000001 -0.046874 0.557320 0.000000 -0.000000 -0.000000
1488	1O 1dyz -0.071688 -0.000000 0.000000 -0.015914 0.005747 0.000575
1489	1O 1dx2y2 -0.006656 -0.000000 0.000000 -0.521026 0.243533 0.424605
1490	1O 1dxy 0.000000 -0.509143 -0.051309 -0.000000 0.000001 0.000001
1491	36 37
1492	44.04439 44.47536
1493	0.00000 0.00000
1494	-------- --------
1495	0O 1s 0.844546 -1.100709
1496	0O 2s -1.010668 1.331743
1497	0O 3s 0.775360 -1.122235
1498	0O 4s -0.626021 1.046094
1499	0O 5s 0.182836 -0.552881
1500	0O 1pz 0.000000 -0.000000
1501	0O 1px -0.009029 -0.021321
1502	0O 1py -0.000000 -0.000000
1503	0O 2pz -0.000000 0.000000
1504	0O 2px 0.015590 0.053737
1505	0O 2py 0.000000 0.000000
1506	0O 3pz -0.000000 -0.000000
1507	0O 3px -0.017789 -0.144735
1508	0O 3py -0.000000 -0.000000
1509	0O 1dz2 -0.006429 -0.002258
1510	0O 1dxz -0.000000 0.000000
1511	0O 1dyz -0.000002 0.000002
1512	0O 1dx2y2 0.011157 0.003886
1513	0O 1dxy 0.000000 0.000000
1514	1O 1s 1.098319 0.847626
1515	1O 2s -1.318156 -1.028428
1516	1O 3s 1.037435 0.886389
1517	1O 4s -0.874048 -0.851177
1518	1O 5s 0.319372 0.487684
1519	1O 1pz -0.000000 -0.000000
1520	1O 1px 0.003290 -0.022911
1521	1O 1py 0.000000 -0.000000
1522	1O 2pz 0.000000 0.000000
1523	1O 2px -0.001292 0.055989
1524	1O 2py -0.000000 0.000000
1525	1O 3pz 0.000000 -0.000000
1526	1O 3px -0.020326 -0.144471
1527	1O 3py -0.000000 -0.000000
1528	1O 1dz2 -0.005651 0.003845
1529	1O 1dxz -0.000000 -0.000000
1530	1O 1dyz -0.000042 -0.000031
1531	1O 1dx2y2 0.010242 -0.006324
1532	1O 1dxy 0.000000 -0.000000
1533
1534
1535
1536	********************************
1537	* MULLIKEN POPULATION ANALYSIS *
1538	********************************
1539
1540	-----------------------
1541	MULLIKEN ATOMIC CHARGES
1542	-----------------------
1543	0 O : -0.124874
1544	1 O : 0.124874
1545	Sum of atomic charges: -0.0000000
1546
1547	Total SCF time: 0 days 0 hours 0 min 1 sec
1548
1549	------------------------------------------------------------------------------
1550	ORCA MP2
1551	------------------------------------------------------------------------------
1552
1553	Freezing NCore=4 chemical core electrons
1554	MP2 will be done in the AO integral direct mode
1555	The Q1-step will be done using symmetric double matrices
1556	Dimension of the basis ... 38
1557	Memory devoted for MP2 ... 256 MB
1558	Memory needed for all in one shot ... 2 MB
1559	Number of MOs that can be treated together... 1190
1560	MP2 density construction ... relaxed
1561	The MP2 gradient is requested => amplitudes will be stored on disk
1562	Total number of MOs ... 6
1563	Number of MOs treated per batch ... 6
1564	Number of batches necessary ... 1
1565	OPERATORS 0/ 0 PASS 0
1566	-----------------------------------------------
1567	MP2 CORRELATION ENERGY : -0.302459705 Eh
1568	-----------------------------------------------
1569
1570
1571	---------------------
1572	MP2 DENSITY FORMATION
1573	---------------------
1574
1575	Completing the external part of the density ... done
1576	Storing the unrelaxed density ... done
1577
1578	Calculating G(D) ... done
1579	Completing the Lagrangian ... done
1580	Solving the Z-vector equations ...
1581
1582	------------------------------------------------------------------------------
1583	ORCA CP-SCF CALCULATION
1584	------------------------------------------------------------------------------
1585
1586	Input orbitals are from ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.gbw
1587	Input Perturbation ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.pin.tmp
1588	Wavefunction output ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.pout.tmp
1589	Perturbation mode ... Real perturbation
1590	Solver ... POPLE
1591	Max. number of iterations ... 128
1592	Convergence tolerance ... 1.000e-08
1593	Integral handling ... Direct
1594	Number of perturbations ... 1
1595	Number of operators ... 1
1596	Orbital ranges used for CP-SCF:
1597	Operator 0: Orbitals 0... 7 to 8... 37
1598	Variables per vector in CP-SCF ... 240
1599	Number of vectors sought ... 1
1600	CP-SCF ITERATION 0:
1601	CP-SCF ITERATION 1: 0.003727646751
1602	CP-SCF ITERATION 2: 0.000237746354
1603	CP-SCF ITERATION 3: 0.000005539956
1604	CP-SCF ITERATION 4: 0.000000509462
1605	CP-SCF ITERATION 5: 0.000000018738
1606	CP-SCF ITERATION 6: 0.000000001058
1607	... done
1608	Finalizing the relaxed density ... done
1609	Transforming P to the AO basis ... done
1610	Storing the relaxed density ... done
1611
1612	------------------------------------
1613	ENERGY WEIGHTED DENSITY FINALIZATION
1614	------------------------------------
1615
1616	Gathering the parts of the W-matrix ... done
1617	Forming the Z-density ... done
1618	Transforming Z to the AO basis ... done
1619	Calculating G(Z) ... done
1620	Finalizing the W-matrix ... done
1621	Transforming W to the AO basis and storing ... done
1622
1623	*********************************************
1624	* UNRELAXED MP2 DENSITY POPULATION ANALYSIS *
1625	*********************************************
1626
1627	------------------------------------------------------------------------------
1628	ORCA POPULATION ANALYSIS
1629	------------------------------------------------------------------------------
1630	Input electron density ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.pmp2ur
1631	BaseName (.gbw .S,...) ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input
1632
1633	********************************
1634	* MULLIKEN POPULATION ANALYSIS *
1635	********************************
1636
1637	-----------------------
1638	MULLIKEN ATOMIC CHARGES
1639	-----------------------
1640	0 O : -0.129950
1641	1 O : 0.129950
1642	Sum of atomic charges: -0.0000000
1643
1644
1645	*******************************************
1646	* RELAXED MP2 DENSITY POPULATION ANALYSIS *
1647	*******************************************
1648
1649	------------------------------------------------------------------------------
1650	ORCA POPULATION ANALYSIS
1651	------------------------------------------------------------------------------
1652	Input electron density ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.pmp2re
1653	BaseName (.gbw .S,...) ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input
1654
1655	********************************
1656	* MULLIKEN POPULATION ANALYSIS *
1657	********************************
1658
1659	-----------------------
1660	MULLIKEN ATOMIC CHARGES
1661	-----------------------
1662	0 O : -0.137591
1663	1 O : 0.137591
1664	Sum of atomic charges: -0.0000000
1665
1666
1667	----------------------------------
1668	MP2 DERIVATIVE INTEGRAL GENERATION
1669	----------------------------------
1670
1671
1672	Input Wavefunction Amplitudes ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.mp2tsaa.tmp.proc0
1673	Input Correlated Electron Density ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.pmp2re
1674	Input Energy Weighted Density ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.wmp2.tmp
1675	Input SCF Electron Density ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.scfp.tmp
1676
1677	One-Electron Terms ...
1678	... One-Electron Terms done
1679	Prescreening matrices ... done
1680
1681	Batch handling in the gradient evaluation:
1682	Memory available ... 256.0 MB
1683	Memory per occupied orbital in Q2 ... 0.1 MB
1684	Memory per occupied orbital in Q3 ... 0.0 MB
1685	Total memory requirement per \|i> ... 0.1 MB
1686	Max. Number of orbitals possible ... 3490
1687	Number of orbitals treated per batch ... 6
1688	Number of batches to be done ... 1
1689	Batch 0: i= 2 ... 7
1690
1691	---------------------------------------
1692	MP2 TOTAL ENERGY: -149.696449446 Eh
1693	---------------------------------------
1694
1695	The final MP2 gradient
1696	0: -0.14543903 -0.00000023 0.00000004
1697	1: 0.14543903 0.00000023 -0.00000004
1698
1699	-----------------------------------
1700	NORM OF THE MP2 GRADIENT: 0.205682
1701	-----------------------------------
1702
1703	------------------------- --------------------
1704	FINAL SINGLE POINT ENERGY -149.696449445747
1705	------------------------- --------------------
1706
1707
1708	***************************************
1709	* ORCA property calculations *
1710	***************************************
1711
1712	---------------------
1713	Active property flags
1714	---------------------
1715	(+) Dipole Moment
1716
1717
1718	------------------------------------------------------------------------------
1719	ORCA ELECTRIC PROPERTIES CALCULATION
1720	------------------------------------------------------------------------------
1721
1722	Dipole Moment Calculation ... on
1723	Quadrupole Moment Calculation ... off
1724	Polarizability Calculation ... off
1725	GBWName ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.gbw
1726	Electron density file ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.scfp.tmp
1727
1728	-------------
1729	DIPOLE MOMENT
1730	-------------
1731	X Y Z
1732	Electronic contribution: 0.42050 0.00000 -0.00000
1733	Nuclear contribution : 0.00000 0.00000 0.00000
1734	-----------------------------------------
1735	Total Dipole Moment : 0.42050 0.00000 -0.00000
1736	-----------------------------------------
1737	Magnitude (a.u.) : 0.42050
1738	Magnitude (Debye) : 1.06882
1739
1740
1741	* MP2 UNRELAXED DENSITY *
1742
1743	------------------------------------------------------------------------------
1744	ORCA ELECTRIC PROPERTIES CALCULATION
1745	------------------------------------------------------------------------------
1746
1747	Dipole Moment Calculation ... on
1748	Quadrupole Moment Calculation ... off
1749	Polarizability Calculation ... off
1750	GBWName ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.gbw
1751	Electron density file ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.pmp2ur
1752
1753	-------------
1754	DIPOLE MOMENT
1755	-------------
1756	X Y Z
1757	Electronic contribution: 0.43041 0.00000 -0.00000
1758	Nuclear contribution : 0.00000 0.00000 0.00000
1759	-----------------------------------------
1760	Total Dipole Moment : 0.43041 0.00000 -0.00000
1761	-----------------------------------------
1762	Magnitude (a.u.) : 0.43041
1763	Magnitude (Debye) : 1.09403
1764
1765
1766	* MP2 RELAXED DENSITY *
1767
1768	------------------------------------------------------------------------------
1769	ORCA ELECTRIC PROPERTIES CALCULATION
1770	------------------------------------------------------------------------------
1771
1772	Dipole Moment Calculation ... on
1773	Quadrupole Moment Calculation ... off
1774	Polarizability Calculation ... off
1775	GBWName ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.gbw
1776	Electron density file ... /dev/shm/NAMD_SM_qmmm/0/qmmm_0.input.pmp2re
1777
1778	-------------
1779	DIPOLE MOMENT
1780	-------------
1781	X Y Z
1782	Electronic contribution: 0.46543 0.00000 -0.00000
1783	Nuclear contribution : 0.00000 0.00000 0.00000
1784	-----------------------------------------
1785	Total Dipole Moment : 0.46543 0.00000 -0.00000
1786	-----------------------------------------
1787	Magnitude (a.u.) : 0.46543
1788	Magnitude (Debye) : 1.18304
1789
1790
1791	Timings for individual modules:
1792
1793	Sum of individual times ... 3.563 sec (= 0.059 min)
1794	GTO integral calculation ... 0.276 sec (= 0.005 min) 7.7 %
1795	SCF iterations ... 1.755 sec (= 0.029 min) 49.3 %
1796	MP2 module ... 1.532 sec (= 0.026 min) 43.0 %
1797	**ORCA TERMINATED NORMALLY**
1798	TOTAL RUN TIME: 0 days 0 hours 0 minutes 3 seconds 988 msec

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