Ticket #18438: irc_s_forward.out

File irc_s_forward.out, 659.1 KB (added by kpm.shameem@…, 4 months ago)

Added by email2trac

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1 Entering Gaussian System, Link 0=/usr/local/gaussian/g16c01/g16/g16
2 Input=./irc_s_forward.gjf
3 Output=./irc_s_forward.out
4 Initial command:
5 /usr/local/gaussian/g16c01/g16/l1.exe "/scratch/gaussian/Gau-80178.inp" -scrdir="/scratch/gaussian/"
6 Entering Link 1 = /usr/local/gaussian/g16c01/g16/l1.exe PID= 80180.
7
8 Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved.
9
10 This is part of the Gaussian(R) 16 program. It is based on
11 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
12 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
13 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
14 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
15 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
16 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
17 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
18 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
19 University), and the Gaussian 82(TM) system (copyright 1983,
20 Carnegie Mellon University). Gaussian is a federally registered
21 trademark of Gaussian, Inc.
22
23 This software contains proprietary and confidential information,
24 including trade secrets, belonging to Gaussian, Inc.
25
26 This software is provided under written license and may be
27 used, copied, transmitted, or stored only in accord with that
28 written license.
29
30 The following legend is applicable only to US Government
31 contracts under FAR:
32
33 RESTRICTED RIGHTS LEGEND
34
35 Use, reproduction and disclosure by the US Government is
36 subject to restrictions as set forth in subparagraphs (a)
37 and (c) of the Commercial Computer Software - Restricted
38 Rights clause in FAR 52.227-19.
39
40 Gaussian, Inc.
41 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
42
43
44 ---------------------------------------------------------------
45 Warning -- This program may not be used in any manner that
46 competes with the business of Gaussian, Inc. or will provide
47 assistance to any competitor of Gaussian, Inc. The licensee
48 of this program is prohibited from giving any competitor of
49 Gaussian, Inc. access to this program. By using this program,
50 the user acknowledges that Gaussian, Inc. is engaged in the
51 business of creating and licensing software in the field of
52 computational chemistry and represents and warrants to the
53 licensee that it is not a competitor of Gaussian, Inc. and that
54 it will not use this program in any manner prohibited above.
55 ---------------------------------------------------------------
56
57
58 Cite this work as:
59 Gaussian 16, Revision C.01,
60 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
61 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
62 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
63 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
64 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
65 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
66 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
67 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
68 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
69 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
70 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
71 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
72 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
73 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
74 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
75 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019.
76
77 ******************************************
78 Gaussian 16: ES64L-G16RevC.01 3-Jul-2019
79 18-Jul-2025
80 ******************************************
81 %oldchk=ts_solv_geom-d3bj-2.chk
82 %chk=irc_s_forward.chk
83 %nprocshared=8
84 Will use up to 8 processors via shared memory.
85 %mem=8GB
86 Copying data from "ts_solv_geom-d3bj-2.chk" to current chk file "irc_s_forward.chk"
87 IOpt= 2 FromEx=T IUOpen= 4 IOptOp= 5 NList= 0 IFRang= 0 IUIn= 4 IUOut= 2.
88 ----------------------------------------------------------------------
89 # irc=(rcfc,forward, maxpoints=30, stepsize=10) ub3lyp/6-31+g(d) empir
90 icaldispersion=gd3bj nosymm pop=none scrf=(solvent=thf) geom=check gue
91 ss=read
92 ----------------------------------------------------------------------
93 1/10=5,18=10,22=1,26=3,29=2,38=1,39=10,42=30,44=3,172=1/1,23;
94 2/12=2,15=1,29=1,40=1/2;
95 3/5=1,6=6,7=11,11=2,14=-4,25=1,30=1,70=2201,71=2,72=20,74=-5,116=2,124=41,140=1/1,2,3;
96 4/5=1/1;
97 5/5=2,38=6,53=20/2;
98 8/6=4,10=90,11=11/1;
99 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10;
100 10/6=1,13=1,31=1/2;
101 7/10=1,25=1,30=1/1,2,3,16;
102 1/18=10,22=1,26=3,39=10,42=30,44=3/23(2);
103 2/15=1,29=1/2;
104 99/5=20/99;
105 2/15=1,29=1/2;
106 3/5=1,6=6,7=11,11=2,14=-2,25=1,30=1,70=2205,71=2,72=20,74=-5,116=2,124=41,140=1/1,2,3;
107 4/5=5,16=3,69=1/1;
108 5/5=2,38=5,53=20/2;
109 8/6=4,10=90,11=11/1;
110 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10;
111 10/6=1,13=1,31=1/2;
112 7/10=1,25=1,30=1/1,2,3,16;
113 1/18=10,22=1,26=3,39=10,42=30,44=3/23(-8);
114 2/15=1,29=1/2;
115 99/5=20,9=1/99;
116 -------------------------------------------
117 Si(Me)2(OMe)H2..K...MMA TS with crown ether
118 -------------------------------------------
119 Structure from the checkpoint file: "irc_s_forward.chk"
120 Charge = 0 Multiplicity = 1
121 Redundant internal coordinates found in file. (old form).
122 C,0,3.5806028087,0.5207402115,0.5878414508
123 C,0,2.4415899486,0.4781874595,1.4706893976
124 C,0,1.142196856,0.7083174435,1.0776166838
125 K,0,1.8342634182,-3.0391542545,1.7970899383
126 C,0,-1.6734330587,-1.1997511771,2.3071268507
127 Si,0,-1.5997464829,-0.8755833293,0.4121887283
128 C,0,-1.3323363172,-2.3568906913,-0.7703592551
129 O,0,-1.4809845218,0.730014157,-0.2418429941
130 H,0,0.0911720131,-0.6646895761,0.5733321233
131 H,0,-3.1604888998,-0.8607685354,0.270691115
132 H,0,-2.4889428093,-1.8932645449,2.5536892911
133 H,0,-0.7381156908,-1.5721416868,2.7413791439
134 H,0,-1.904345747,-0.2473007414,2.8071305076
135 H,0,-0.4576004711,-2.9644548969,-0.5274413699
136 H,0,-2.2153222455,-3.0105686614,-0.8036162249
137 H,0,-1.1861268281,-1.9504744418,-1.7819988489
138 H,0,2.678075294,0.3216665048,2.5187400167
139 H,0,0.3905617206,0.9029568112,1.8337632524
140 H,0,0.9119418515,1.0941721639,0.0946086638
141 C,0,-2.6202597377,1.4675677598,-0.6431901035
142 H,0,-2.2769237022,2.4375624941,-1.0250082979
143 H,0,-3.1847228831,0.9608719154,-1.4398210324
144 H,0,-3.3123470424,1.649001349,0.1922880405
145 O,0,3.811353138,-2.5071660465,3.8804928343
146 O,0,1.1563679297,-3.175856383,4.6332268634
147 O,0,-0.1574003903,-4.939204903,2.8516607083
148 O,0,0.5840100483,-4.9975215102,0.1418571482
149 O,0,3.1066701501,-4.1083209031,-0.6711595008
150 O,0,4.5264732754,-2.5408446837,1.170333328
151 C,0,-0.7744626579,-4.4666387734,4.0452801655
152 H,0,-1.3339153064,-3.5447939527,3.8419538741
153 H,0,-1.4761261619,-5.2216773561,4.430982317
154 C,0,0.2940779384,-4.2169065331,5.0812165549
155 H,0,0.8787422993,-5.1331547526,5.2514865628
156 H,0,-0.185463965,-3.929850248,6.0292068905
157 C,0,2.1809957057,-2.8895566071,5.5793889646
158 H,0,1.7412229056,-2.4667332989,6.4953308581
159 H,0,2.7119455169,-3.8158342328,5.8441014933
160 C,0,3.1532261526,-1.8991882227,4.9854961272
161 H,0,3.8856794312,-1.6162520932,5.7561442997
162 H,0,2.6285935753,-0.9882517237,4.6599836249
163 C,0,4.8912519228,-1.7166738921,3.3853165153
164 H,0,4.5352482233,-0.7240744365,3.0895717933
165 H,0,5.6573704957,-1.5991090004,4.1669199384
166 C,0,5.5063155064,-2.4057915119,2.1918200293
167 H,0,5.8927049315,-3.3989802861,2.4676239078
168 H,0,6.3422883377,-1.7897617455,1.8322075351
169 C,0,5.0863526177,-2.9311213552,-0.0741607814
170 H,0,5.8074547526,-2.173605354,-0.4151758941
171 H,0,5.6141653737,-3.8910468474,0.0325969858
172 C,0,3.9765680514,-3.0615929509,-1.0898368857
173 H,0,4.411978957,-3.2969279138,-2.0727496969
174 H,0,3.4172609109,-2.118981656,-1.1720525837
175 C,0,2.0775073559,-4.3856329596,-1.6123114393
176 H,0,1.4867007245,-3.4786602254,-1.8042155021
177 H,0,2.5122398051,-4.7249753572,-2.5648354341
178 C,0,1.1935478979,-5.4748510899,-1.0506625145
179 H,0,1.7838120042,-6.3781034143,-0.8360120695
180 H,0,0.4228340875,-5.7295662408,-1.79344854
181 C,0,-0.3884352067,-5.8887787224,0.6703247958
182 H,0,-1.127723619,-6.1433433585,-0.1038275368
183 H,0,0.09670873,-6.8167623539,1.008138069
184 C,0,-1.1006763414,-5.2162873127,1.8206913808
185 H,0,-1.8843265904,-5.8914340072,2.1959280388
186 H,0,-1.5752081399,-4.2838702057,1.4857865456
187 O,0,4.7626486123,0.5990325045,0.9394830168
188 O,0,3.2425868904,0.489771669,-0.7413136789
189 C,0,4.315694733,0.6783958497,-1.6710760623
190 H,0,3.857759627,0.625761026,-2.659806
191 H,0,4.7896563719,1.6536689032,-1.5247927045
192 H,0,5.0712459193,-0.1045712642,-1.5621514192
193 Recover connectivity data from disk.
194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
195 ------------------------------------------------------------------------
196 INPUT DATA FOR L123
197 ------------------------------------------------------------------------
198 GENERAL PARAMETERS:
199 Rxn path following direction = Forward
200 Maximum points per path = 30
201 Step size = 0.100 bohr
202 Integration scheme = HPC
203 Redo corrector integration= Yes
204 DWI Weight Power = 2
205 DWI will use Hessian update vectors when possible.
206 Max correction cycles = 20
207 Initial Hessian = ReadFC from chk
208 Hessian evaluation = All updating
209 Hessian updating method = Bofill
210 ------------------------------------------------------------------------
211 ******** Start new reaction path calculation ********
212 RCFC Option Requested - Data Read From Chk File:
213 "irc_s_forward.chk"
214 Energy From Chk = -2315.2946551
215
216 Supplied step size of 0.1000 bohr.
217 Integration on MW PES will use step size of 0.1375 sqrt(amu)*bohr.
218 Point Number: 0 Path Number: 1
219 Calculating another point on the path.
220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
221 Symmetry turned off by external request.
222 Stoichiometry C19H41KO9Si
223 Framework group C1[X(C19H41KO9Si)]
224 Deg. of freedom 207
225 Full point group C1 NOp 1
226 Input orientation:
227 ---------------------------------------------------------------------
228 Center Atomic Atomic Coordinates (Angstroms)
229 Number Number Type X Y Z
230 ---------------------------------------------------------------------
231 1 6 0 1.974029 2.800422 -0.744884
232 2 6 0 0.832769 2.758992 0.141416
233 3 6 0 -0.459375 2.996065 -0.249035
234 4 19 0 0.225575 -0.759899 0.466606
235 5 6 0 -3.284610 1.078580 0.977921
236 6 14 0 -3.205148 1.402253 -0.918304
237 7 6 0 -2.945689 -0.080648 -2.102128
238 8 8 0 -3.090215 3.010794 -1.572829
239 9 1 0 -1.546592 1.584249 -0.773978
240 10 1 0 -4.769998 1.421992 -1.059857
241 11 1 0 -4.100584 0.386743 1.228219
242 12 1 0 -2.348675 0.705778 1.411249
243 13 1 0 -3.513152 2.032196 1.477345
244 14 1 0 -2.070449 -0.686945 -1.857152
245 15 1 0 -3.827471 -0.735979 -2.142077
246 16 1 0 -2.794751 0.328689 -3.112249
247 17 1 0 1.070967 2.598812 1.188479
248 18 1 0 -1.219529 3.169461 0.503341
249 19 1 0 -0.697653 3.361817 -1.237602
250 20 6 0 -4.229007 3.747554 -1.973736
251 21 1 0 -3.886701 4.717996 -2.355943
252 22 1 0 -4.794090 3.240991 -2.770259
253 23 1 0 -4.921701 3.929151 -1.138558
254 24 8 0 2.203012 -0.227661 2.550002
255 25 8 0 -0.451857 -0.896474 3.302863
256 26 8 0 -1.765674 -2.659905 1.521318
257 27 8 0 -1.024122 -2.718304 -1.188419
258 28 8 0 1.498420 -1.828932 -2.001519
259 29 8 0 2.918086 -0.260983 -0.160096
260 30 6 0 -2.382787 -2.187199 2.714855
261 31 1 0 -2.942130 -1.265343 2.511384
262 32 1 0 -3.084444 -2.942233 3.100622
263 33 6 0 -1.314267 -1.937527 3.750824
264 34 1 0 -0.729566 -2.853750 3.921127
265 35 1 0 -1.793769 -1.650391 4.698802
266 36 6 0 0.572667 -0.610242 4.249024
267 37 1 0 0.132970 -0.187375 5.164985
268 38 1 0 1.103687 -1.536471 4.513786
269 39 6 0 1.544911 0.380159 3.655227
270 40 1 0 2.277445 0.663051 4.425770
271 41 1 0 1.020173 1.291103 3.329880
272 42 6 0 3.283102 0.562513 2.055202
273 43 1 0 2.927555 1.555564 1.760284
274 44 1 0 4.049277 0.679854 2.836742
275 45 6 0 3.898043 -0.126417 0.861514
276 46 1 0 4.284086 -1.119707 1.137132
277 47 1 0 4.734276 0.489344 0.501985
278 48 6 0 3.478003 -0.651795 -1.404619
279 49 1 0 4.199429 0.105424 -1.745653
280 50 1 0 4.005566 -1.611730 -1.297453
281 51 6 0 2.368214 -0.782388 -2.420273
282 52 1 0 2.803736 -1.017621 -3.403158
283 53 1 0 1.808720 0.160105 -2.502825
284 54 6 0 0.469075 -2.106237 -2.942685
285 55 1 0 -0.121837 -1.199304 -3.134265
286 56 1 0 0.903880 -2.445506 -3.895189
287 57 6 0 -0.414809 -3.195482 -2.380998
288 58 1 0 0.175463 -4.098828 -2.166609
289 59 1 0 -1.185572 -3.450023 -3.123792
290 60 6 0 -1.996769 -3.609376 -0.660062
291 61 1 0 -2.736047 -3.863757 -1.434279
292 62 1 0 -1.511791 -4.537483 -0.322262
293 63 6 0 -2.709025 -2.936769 0.490231
294 64 1 0 -3.492698 -3.611895 0.865483
295 65 1 0 -3.183266 -2.004239 0.155309
296 66 8 0 3.153610 2.878624 -0.390753
297 67 8 0 1.634752 2.769260 -2.070826
298 68 6 0 2.707650 2.957669 -3.002040
299 69 1 0 2.248712 2.904847 -3.990080
300 70 1 0 3.180985 3.932983 -2.855243
301 71 1 0 3.462721 2.174503 -2.892706
302 ---------------------------------------------------------------------
303 Rotational constants (GHZ): 0.1231116 0.1149134 0.0959663
304 Standard basis: 6-31+G(d) (6D, 7F)
305 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
306 130 alpha electrons 130 beta electrons
307 nuclear repulsion energy 4073.1583378588 Hartrees.
308 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
309 Integral buffers will be 131072 words long.
310 Raffenetti 2 integral format.
311 Two-electron integral symmetry is turned off.
312 Nuclear repulsion after empirical dispersion term = 4073.0136444640 Hartrees.
313 Force inversion solution in PCM.
314 ------------------------------------------------------------------------------
315 Polarizable Continuum Model (PCM)
316 =================================
317 Model : PCM.
318 Atomic radii : UFF (Universal Force Field).
319 Polarization charges : Total charges.
320 Charge compensation : None.
321 Solution method : Matrix inversion.
322 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
323 Cavity algorithm : GePol (No added spheres)
324 Default sphere list used, NSphG= 71.
325 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
326 Smoothing algorithm: York/Karplus (Gamma=1.0000).
327 Polarization charges: spherical gaussians, with
328 point-specific exponents (IZeta= 3).
329 Self-potential: point-specific (ISelfS= 7).
330 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
331 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
332 Cavity 1st derivative terms included.
333 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
334 ------------------------------------------------------------------------------
335 One-electron integrals computed using PRISM.
336 NBasis= 664 RedAO= T EigKep= 3.56D-06 NBF= 664
337 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
338 Initial guess from the checkpoint file: "irc_s_forward.chk"
339 B after Tr= -3.039557 4.307083 -2.514184
340 Rot= 1.000000 0.000006 0.000001 -0.000011 Ang= 0.00 deg.
341 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
343 Requested convergence on MAX density matrix=1.00D-06.
344 Requested convergence on energy=1.00D-06.
345 No special actions if energy rises.
346 Inv3: Mode=1 IEnd= 59194092.
347 Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 4425.
348 Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 4054 2362.
349 Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 4425.
350 Iteration 1 A^-1*A deviation from orthogonality is 4.03D-14 for 3903 3865.
351 Error on total polarization charges = 0.02617
352 SCF Done: E(UB3LYP) = -2315.29472850 A.U. after 12 cycles
353 NFock= 12 Conv=0.20D-08 -V/T= 2.0067
354 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
355 <L.S>= 0.00000000000
356 Annihilation of the first spin contaminant:
357 S**2 before annihilation -0.0000, after -0.0000
358 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
359 Range of M.O.s used for correlation: 1 664
360 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
361 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
362
363 **** Warning!!: The largest alpha MO coefficient is 0.81698349D+02
364
365
366 **** Warning!!: The largest beta MO coefficient is 0.81698349D+02
367
368 Symmetrizing basis deriv contribution to polar:
369 IMax=3 JMax=2 DiffMx= 0.00D+00
370 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
371 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
372 -------------------------------------------------------------------
373 Center Atomic Forces (Hartrees/Bohr)
374 Number Number X Y Z
375 -------------------------------------------------------------------
376 1 6 0.000272034 0.000075392 -0.000432211
377 2 6 0.000221015 0.000293146 0.000292667
378 3 6 0.000989291 0.001808963 0.000698754
379 4 19 -0.000264033 -0.000107433 -0.000074475
380 5 6 -0.000630114 -0.000214406 0.000273257
381 6 14 0.000950343 -0.000947220 -0.000165386
382 7 6 -0.001225509 -0.000776320 -0.000356872
383 8 8 -0.000223309 0.000388485 -0.000164852
384 9 1 0.000068841 -0.000295888 -0.000200026
385 10 1 -0.000016786 0.000063967 -0.000000455
386 11 1 -0.000052177 0.000017545 0.000075790
387 12 1 -0.000045206 -0.000030332 0.000015945
388 13 1 -0.000008450 -0.000002692 0.000008696
389 14 1 -0.000092455 -0.000042949 0.000011707
390 15 1 -0.000063193 -0.000090787 -0.000163328
391 16 1 -0.000007645 -0.000006417 0.000011132
392 17 1 0.000026605 -0.000029609 0.000003586
393 18 1 0.000079742 -0.000213049 -0.000076059
394 19 1 0.000027497 -0.000215760 0.000088683
395 20 6 -0.000111921 0.000149273 -0.000041148
396 21 1 -0.000026348 0.000015119 -0.000011437
397 22 1 -0.000016067 0.000010595 -0.000001148
398 23 1 -0.000016621 0.000012169 -0.000012491
399 24 8 -0.000011363 0.000039891 -0.000031089
400 25 8 0.000026489 0.000002127 0.000003669
401 26 8 0.000013959 -0.000022473 0.000010356
402 27 8 0.000060049 -0.000049075 0.000034492
403 28 8 0.000018745 0.000001052 0.000006857
404 29 8 -0.000018496 0.000149432 -0.000016548
405 30 6 -0.000000424 0.000013580 -0.000009516
406 31 1 0.000001176 0.000002115 -0.000003222
407 32 1 -0.000000162 0.000002829 0.000000844
408 33 6 -0.000006148 0.000002990 -0.000002654
409 34 1 -0.000000621 0.000002410 0.000001479
410 35 1 -0.000000505 0.000003655 -0.000000176
411 36 6 -0.000001050 -0.000011352 0.000005303
412 37 1 -0.000000057 0.000001877 0.000000784
413 38 1 0.000000058 0.000001792 0.000001932
414 39 6 -0.000000044 -0.000004811 0.000024293
415 40 1 0.000000681 0.000000967 0.000000709
416 41 1 -0.000002396 0.000001220 0.000004720
417 42 6 0.000040980 -0.000037142 0.000061608
418 43 1 0.000011135 0.000005242 0.000018121
419 44 1 0.000004404 -0.000007771 0.000005816
420 45 6 0.000007913 0.000003712 0.000016017
421 46 1 -0.000005646 -0.000002552 -0.000000426
422 47 1 0.000005057 -0.000004050 0.000004118
423 48 6 -0.000007844 -0.000007981 -0.000012947
424 49 1 0.000005267 -0.000007229 -0.000001273
425 50 1 -0.000004746 -0.000002647 0.000007795
426 51 6 -0.000005870 -0.000037711 -0.000012972
427 52 1 0.000002258 -0.000003187 0.000000303
428 53 1 -0.000002586 -0.000005547 -0.000006706
429 54 6 -0.000023232 0.000002055 0.000005231
430 55 1 -0.000003587 -0.000001167 0.000006315
431 56 1 -0.000000300 0.000000566 0.000001769
432 57 6 -0.000006556 -0.000003474 0.000010249
433 58 1 0.000000090 -0.000002433 -0.000002211
434 59 1 -0.000000792 0.000001791 0.000002334
435 60 6 -0.000002957 0.000004590 -0.000000713
436 61 1 0.000000943 0.000003163 -0.000000033
437 62 1 -0.000003054 -0.000001692 0.000001471
438 63 6 -0.000005258 0.000031746 -0.000017662
439 64 1 -0.000000782 0.000003800 -0.000000537
440 65 1 0.000004879 0.000004409 -0.000002059
441 66 8 -0.000111250 0.000069643 0.000054101
442 67 8 0.000152504 0.000034038 0.000192747
443 68 6 0.000051901 -0.000026437 -0.000129546
444 69 1 -0.000013647 -0.000006796 -0.000002958
445 70 1 -0.000003604 0.000000162 -0.000005157
446 71 1 -0.000001047 -0.000007121 -0.000005357
447 -------------------------------------------------------------------
448 Cartesian Forces: Max 0.001808963 RMS 0.000223293
449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
450 Pt 1 Step number 1 out of a maximum of 20
451 Modified Bulirsch-Stoer Extrapolation Cycles:
452 EPS = 0.000010000000000
453 PEZero: N= 2 I= 1 D= 3.58D-04 Err= 4.81D-04
454 PEZero: N= 3 I= 2 D= 3.58D-04 Err= 3.20D-04
455 PEZero: N= 3 I= 1 D= 7.16D-04 Err= 4.65D-07
456 Maximum DWI energy std dev = 0.000002192 at pt 33
457 Maximum DWI gradient std dev = 0.297928865 at pt 1
458 CORRECTOR INTEGRATION CONVERGENCE:
459 Recorrection delta-x convergence threshold: 0.010000
460 Delta-x Convergence NOT Met
461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
462 Symmetry turned off by external request.
463 Stoichiometry C19H41KO9Si
464 Framework group C1[X(C19H41KO9Si)]
465 Deg. of freedom 207
466 Full point group C1 NOp 1
467 Input orientation:
468 ---------------------------------------------------------------------
469 Center Atomic Atomic Coordinates (Angstroms)
470 Number Number Type X Y Z
471 ---------------------------------------------------------------------
472 1 6 0 1.974090 2.800560 -0.744789
473 2 6 0 0.833371 2.759351 0.141633
474 3 6 0 -0.459252 2.996585 -0.248786
475 4 19 0 0.225522 -0.759932 0.466590
476 5 6 0 -3.284812 1.078527 0.977961
477 6 14 0 -3.205305 1.401943 -0.918449
478 7 6 0 -2.946490 -0.081164 -2.102403
479 8 8 0 -3.090153 3.010744 -1.572813
480 9 1 0 -1.541807 1.586312 -0.773384
481 10 1 0 -4.769860 1.422108 -1.059740
482 11 1 0 -4.101017 0.386878 1.227900
483 12 1 0 -2.349174 0.705510 1.411701
484 13 1 0 -3.513319 2.032218 1.477193
485 14 1 0 -2.071607 -0.687945 -1.857353
486 15 1 0 -3.828576 -0.735980 -2.142746
487 16 1 0 -2.794987 0.328369 -3.112334
488 17 1 0 1.071578 2.598970 1.188647
489 18 1 0 -1.218966 3.170366 0.503720
490 19 1 0 -0.697030 3.363265 -1.236950
491 20 6 0 -4.229072 3.747587 -1.973748
492 21 1 0 -3.886709 4.717983 -2.355969
493 22 1 0 -4.794110 3.240983 -2.770257
494 23 1 0 -4.921720 3.929172 -1.138557
495 24 8 0 2.202993 -0.227638 2.549997
496 25 8 0 -0.451848 -0.896476 3.302861
497 26 8 0 -1.765672 -2.659915 1.521321
498 27 8 0 -1.024089 -2.718329 -1.188391
499 28 8 0 1.498419 -1.828944 -2.001515
500 29 8 0 2.918086 -0.260896 -0.160107
501 30 6 0 -2.382783 -2.187192 2.714851
502 31 1 0 -2.942125 -1.265336 2.511374
503 32 1 0 -3.084456 -2.942205 3.100626
504 33 6 0 -1.314272 -1.937511 3.750826
505 34 1 0 -0.729587 -2.853735 3.921162
506 35 1 0 -1.793790 -1.650346 4.698790
507 36 6 0 0.572669 -0.610236 4.249035
508 37 1 0 0.132952 -0.187352 5.164982
509 38 1 0 1.103678 -1.536463 4.513817
510 39 6 0 1.544909 0.380166 3.655236
511 40 1 0 2.277444 0.663059 4.425781
512 41 1 0 1.020169 1.291116 3.329907
513 42 6 0 3.283140 0.562504 2.055245
514 43 1 0 2.927654 1.555582 1.760353
515 44 1 0 4.049315 0.679738 2.836807
516 45 6 0 3.898037 -0.126408 0.861521
517 46 1 0 4.284028 -1.119734 1.137114
518 47 1 0 4.734302 0.489328 0.502029
519 48 6 0 3.477994 -0.651795 -1.404604
520 49 1 0 4.199458 0.105370 -1.745671
521 50 1 0 4.005513 -1.611756 -1.297376
522 51 6 0 2.368224 -0.782408 -2.420280
523 52 1 0 2.803769 -1.017690 -3.403144
524 53 1 0 1.808744 0.160087 -2.502862
525 54 6 0 0.469068 -2.106239 -2.942667
526 55 1 0 -0.121853 -1.199305 -3.134229
527 56 1 0 0.903859 -2.445495 -3.895181
528 57 6 0 -0.414802 -3.195496 -2.380990
529 58 1 0 0.175471 -4.098842 -2.166611
530 59 1 0 -1.185582 -3.450034 -3.123764
531 60 6 0 -1.996769 -3.609379 -0.660055
532 61 1 0 -2.736034 -3.863749 -1.434284
533 62 1 0 -1.511820 -4.537491 -0.322232
534 63 6 0 -2.709020 -2.936749 0.490225
535 64 1 0 -3.492722 -3.611843 0.865471
536 65 1 0 -3.183237 -2.004207 0.155300
537 66 8 0 3.153827 2.878652 -0.390774
538 67 8 0 1.634819 2.769282 -2.070866
539 68 6 0 2.707656 2.957639 -3.002115
540 69 1 0 2.248665 2.904775 -3.990147
541 70 1 0 3.181042 3.932960 -2.855435
542 71 1 0 3.462752 2.174475 -2.892829
543 ---------------------------------------------------------------------
544 Rotational constants (GHZ): 0.1231096 0.1149071 0.0959627
545 Standard basis: 6-31+G(d) (6D, 7F)
546 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
547 130 alpha electrons 130 beta electrons
548 nuclear repulsion energy 4073.0696579680 Hartrees.
549 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
550 Integral buffers will be 131072 words long.
551 Raffenetti 2 integral format.
552 Two-electron integral symmetry is turned off.
553 Nuclear repulsion after empirical dispersion term = 4072.9249690421 Hartrees.
554 Force inversion solution in PCM.
555 ------------------------------------------------------------------------------
556 Polarizable Continuum Model (PCM)
557 =================================
558 Model : PCM.
559 Atomic radii : UFF (Universal Force Field).
560 Polarization charges : Total charges.
561 Charge compensation : None.
562 Solution method : Matrix inversion.
563 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
564 Cavity algorithm : GePol (No added spheres)
565 Default sphere list used, NSphG= 71.
566 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
567 Smoothing algorithm: York/Karplus (Gamma=1.0000).
568 Polarization charges: spherical gaussians, with
569 point-specific exponents (IZeta= 3).
570 Self-potential: point-specific (ISelfS= 7).
571 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
572 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
573 Cavity 1st derivative terms included.
574 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
575 ------------------------------------------------------------------------------
576 One-electron integrals computed using PRISM.
577 NBasis= 664 RedAO= T EigKep= 3.56D-06 NBF= 664
578 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
579 Initial guess from the checkpoint file: "irc_s_forward.chk"
580 B after Tr= 0.000010 0.000010 0.000003
581 Rot= 1.000000 0.000001 0.000001 0.000001 Ang= 0.00 deg.
582 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
583 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
584 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
585 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
586 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
587 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
588 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
589 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
590 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
591 Symmetry not used in FoFCou.
592 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
593 Requested convergence on MAX density matrix=1.00D-06.
594 Requested convergence on energy=1.00D-06.
595 No special actions if energy rises.
596 Inv3: Mode=1 IEnd= 59167443.
597 Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 4437.
598 Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 4427 1107.
599 Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 4437.
600 Iteration 1 A^-1*A deviation from orthogonality is 1.17D-14 for 3902 3864.
601 Error on total polarization charges = 0.02615
602 SCF Done: E(UB3LYP) = -2315.29473140 A.U. after 10 cycles
603 NFock= 10 Conv=0.20D-08 -V/T= 2.0067
604 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
605 <L.S>= 0.00000000000
606 Annihilation of the first spin contaminant:
607 S**2 before annihilation -0.0000, after 0.0000
608 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
609 Range of M.O.s used for correlation: 1 664
610 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
611 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
612
613 **** Warning!!: The largest alpha MO coefficient is 0.82415471D+02
614
615
616 **** Warning!!: The largest beta MO coefficient is 0.82415471D+02
617
618 Symmetrizing basis deriv contribution to polar:
619 IMax=3 JMax=2 DiffMx= 0.00D+00
620 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
621 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
622 -------------------------------------------------------------------
623 Center Atomic Forces (Hartrees/Bohr)
624 Number Number X Y Z
625 -------------------------------------------------------------------
626 1 6 0.000312477 0.000098517 -0.000326560
627 2 6 0.000072923 0.000345846 0.000231973
628 3 6 0.001086299 0.001434209 0.000668292
629 4 19 -0.000242611 -0.000092640 -0.000071199
630 5 6 -0.000486597 -0.000175452 0.000167332
631 6 14 0.000985555 -0.000747028 -0.000146159
632 7 6 -0.001000925 -0.000616311 -0.000290288
633 8 8 -0.000159608 0.000239447 -0.000112341
634 9 1 -0.000371882 -0.000363206 -0.000209096
635 10 1 -0.000012450 0.000042540 0.000000133
636 11 1 -0.000053258 0.000011673 0.000051425
637 12 1 -0.000040384 -0.000024631 0.000013540
638 13 1 -0.000010854 0.000002198 0.000000554
639 14 1 -0.000089934 -0.000054415 0.000001491
640 15 1 -0.000079548 -0.000050820 -0.000111274
641 16 1 -0.000012593 -0.000016033 -0.000000036
642 17 1 0.000030449 -0.000022415 0.000004491
643 18 1 -0.000002709 -0.000136582 0.000006154
644 19 1 -0.000003159 -0.000111309 -0.000008109
645 20 6 -0.000071826 0.000087624 -0.000023181
646 21 1 -0.000017071 0.000011741 -0.000007172
647 22 1 -0.000013445 0.000008555 -0.000000625
648 23 1 -0.000012449 0.000009536 -0.000005398
649 24 8 -0.000012631 0.000036740 -0.000024462
650 25 8 0.000022765 0.000000461 0.000002395
651 26 8 0.000009362 -0.000019908 0.000009320
652 27 8 0.000051114 -0.000042880 0.000033498
653 28 8 0.000013083 -0.000003008 0.000006378
654 29 8 -0.000013995 0.000137496 -0.000014131
655 30 6 0.000000060 0.000012310 -0.000007851
656 31 1 0.000001436 0.000001221 -0.000002685
657 32 1 -0.000000328 0.000001627 0.000000384
658 33 6 -0.000005836 0.000006052 -0.000000682
659 34 1 -0.000000489 0.000000883 0.000001287
660 35 1 -0.000000471 0.000002347 -0.000000538
661 36 6 -0.000001479 -0.000006801 0.000005657
662 37 1 0.000000276 0.000000529 0.000000389
663 38 1 0.000000502 0.000000308 0.000001646
664 39 6 0.000000017 -0.000001349 0.000019806
665 40 1 0.000001052 -0.000000713 0.000000365
666 41 1 -0.000001366 0.000000350 0.000004212
667 42 6 0.000037700 -0.000032780 0.000053796
668 43 1 0.000010680 0.000003910 0.000015912
669 44 1 0.000003843 -0.000008230 0.000004083
670 45 6 0.000004848 0.000002004 0.000013110
671 46 1 -0.000005392 -0.000001822 -0.000002026
672 47 1 0.000004590 -0.000003831 0.000003122
673 48 6 -0.000007405 -0.000007472 -0.000006072
674 49 1 0.000004444 -0.000005736 -0.000001609
675 50 1 -0.000004879 -0.000001229 0.000006435
676 51 6 -0.000001463 -0.000032563 -0.000010018
677 52 1 0.000001974 -0.000002781 0.000000163
678 53 1 -0.000002067 -0.000004286 -0.000005915
679 54 6 -0.000019693 0.000002995 0.000006825
680 55 1 -0.000003091 -0.000000456 0.000005270
681 56 1 -0.000001044 0.000001515 0.000000543
682 57 6 -0.000002898 -0.000006023 0.000009646
683 58 1 0.000000014 -0.000001774 -0.000002671
684 59 1 -0.000001248 0.000001664 0.000001303
685 60 6 -0.000002494 0.000002735 0.000001923
686 61 1 0.000000269 0.000002852 -0.000000907
687 62 1 -0.000003025 -0.000001570 0.000000580
688 63 6 -0.000003209 0.000027659 -0.000013321
689 64 1 -0.000001333 0.000003371 -0.000001059
690 65 1 0.000004088 0.000003979 -0.000001346
691 66 8 -0.000037819 0.000055385 0.000007890
692 67 8 0.000127675 0.000034900 0.000169842
693 68 6 0.000042917 -0.000026732 -0.000112767
694 69 1 -0.000010403 -0.000005898 -0.000000069
695 70 1 -0.000003032 -0.000001770 -0.000006232
696 71 1 -0.000002016 -0.000004724 -0.000005363
697 -------------------------------------------------------------------
698 Cartesian Forces: Max 0.001434209 RMS 0.000194589
699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
700 Error in corrector energy = -0.0000007059
701 Magnitude of corrector gradient = 0.0028201213
702 Magnitude of analytic gradient = 0.0028399361
703 Magnitude of difference = 0.0001664697
704 Angle between gradients (degrees)= 3.3468
705 Pt 1 Step number 2 out of a maximum of 20
706 Modified Bulirsch-Stoer Extrapolation Cycles:
707 EPS = 0.000010000000000
708 PEZero: N= 2 I= 1 D= 3.58D-04 Err= 4.78D-04
709 PEZero: N= 3 I= 2 D= 3.58D-04 Err= 3.18D-04
710 PEZero: N= 3 I= 1 D= 7.16D-04 Err= 4.75D-07
711 Maximum DWI energy std dev = 0.000002536 at pt 27
712 Maximum DWI gradient std dev = 0.250381652 at pt 1
713 CORRECTOR INTEGRATION CONVERGENCE:
714 Recorrection delta-x convergence threshold: 0.010000
715 Delta-x Convergence Met
716 Point Number: 1 Path Number: 1
717 CHANGE IN THE REACTION COORDINATE = 0.13689
718 NET REACTION COORDINATE UP TO THIS POINT = 0.13689
719 # OF POINTS ALONG THE PATH = 1
720 # OF STEPS = 2
721
722 Calculating another point on the path.
723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
724 Symmetry turned off by external request.
725 Stoichiometry C19H41KO9Si
726 Framework group C1[X(C19H41KO9Si)]
727 Deg. of freedom 207
728 Full point group C1 NOp 1
729 Input orientation:
730 ---------------------------------------------------------------------
731 Center Atomic Atomic Coordinates (Angstroms)
732 Number Number Type X Y Z
733 ---------------------------------------------------------------------
734 1 6 0 1.976035 2.801119 -0.746964
735 2 6 0 0.833671 2.761402 0.143055
736 3 6 0 -0.452328 3.005710 -0.244629
737 4 19 0 0.225061 -0.760105 0.466453
738 5 6 0 -3.287921 1.077386 0.979066
739 6 14 0 -3.202617 1.399989 -0.918791
740 7 6 0 -2.952659 -0.084978 -2.104157
741 8 8 0 -3.090971 3.011976 -1.573381
742 9 1 0 -1.566489 1.558728 -0.789216
743 10 1 0 -4.770937 1.425497 -1.059807
744 11 1 0 -4.104923 0.387671 1.232246
745 12 1 0 -2.352074 0.703725 1.412509
746 13 1 0 -3.514081 2.032381 1.477371
747 14 1 0 -2.077977 -0.691518 -1.857059
748 15 1 0 -3.834274 -0.740353 -2.151292
749 16 1 0 -2.795853 0.327449 -3.112454
750 17 1 0 1.073664 2.597190 1.189024
751 18 1 0 -1.219834 3.159213 0.504381
752 19 1 0 -0.697510 3.353745 -1.237789
753 20 6 0 -4.229522 3.748162 -1.973904
754 21 1 0 -3.888081 4.718940 -2.356526
755 22 1 0 -4.795154 3.241672 -2.770288
756 23 1 0 -4.922702 3.929919 -1.138983
757 24 8 0 2.202944 -0.227475 2.549879
758 25 8 0 -0.451737 -0.896477 3.302872
759 26 8 0 -1.765626 -2.660008 1.521364
760 27 8 0 -1.023858 -2.718524 -1.188245
761 28 8 0 1.498482 -1.828948 -2.001487
762 29 8 0 2.918016 -0.260267 -0.160173
763 30 6 0 -2.382784 -2.187114 2.714801
764 31 1 0 -2.942011 -1.265245 2.511168
765 32 1 0 -3.084475 -2.942092 3.100650
766 33 6 0 -1.314308 -1.937481 3.750820
767 34 1 0 -0.729614 -2.853683 3.921246
768 35 1 0 -1.793812 -1.650187 4.698748
769 36 6 0 0.572659 -0.610284 4.249066
770 37 1 0 0.132986 -0.187328 5.165006
771 38 1 0 1.103725 -1.536455 4.513934
772 39 6 0 1.544911 0.380151 3.655359
773 40 1 0 2.277532 0.662993 4.425803
774 41 1 0 1.020068 1.291121 3.330220
775 42 6 0 3.283366 0.562294 2.055573
776 43 1 0 2.928431 1.555869 1.761554
777 44 1 0 4.049602 0.679146 2.837098
778 45 6 0 3.898074 -0.126399 0.861602
779 46 1 0 4.283638 -1.119879 1.136961
780 47 1 0 4.734647 0.489032 0.502249
781 48 6 0 3.477951 -0.651842 -1.404653
782 49 1 0 4.199792 0.104947 -1.745794
783 50 1 0 4.005157 -1.611846 -1.296919
784 51 6 0 2.368209 -0.782611 -2.420344
785 52 1 0 2.803901 -1.017867 -3.403147
786 53 1 0 1.808566 0.159771 -2.503312
787 54 6 0 0.468942 -2.106219 -2.942635
788 55 1 0 -0.122100 -1.199324 -3.133845
789 56 1 0 0.903785 -2.445378 -3.895147
790 57 6 0 -0.414825 -3.195526 -2.380930
791 58 1 0 0.175466 -4.098960 -2.166824
792 59 1 0 -1.185679 -3.449896 -3.123683
793 60 6 0 -1.996786 -3.609358 -0.660047
794 61 1 0 -2.736023 -3.863529 -1.434359
795 62 1 0 -1.512042 -4.537601 -0.322207
796 63 6 0 -2.709045 -2.936579 0.490140
797 64 1 0 -3.492812 -3.611606 0.865391
798 65 1 0 -3.182937 -2.003905 0.155194
799 66 8 0 3.153535 2.878914 -0.390713
800 67 8 0 1.635421 2.769448 -2.070015
801 68 6 0 2.707934 2.957478 -3.002812
802 69 1 0 2.247849 2.904346 -3.990127
803 70 1 0 3.180780 3.932846 -2.855827
804 71 1 0 3.462582 2.174118 -2.893181
805 ---------------------------------------------------------------------
806 Rotational constants (GHZ): 0.1230930 0.1148685 0.0959429
807 Standard basis: 6-31+G(d) (6D, 7F)
808 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
809 130 alpha electrons 130 beta electrons
810 nuclear repulsion energy 4072.7139573041 Hartrees.
811 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
812 Integral buffers will be 131072 words long.
813 Raffenetti 2 integral format.
814 Two-electron integral symmetry is turned off.
815 Nuclear repulsion after empirical dispersion term = 4072.5693145384 Hartrees.
816 Force inversion solution in PCM.
817 ------------------------------------------------------------------------------
818 Polarizable Continuum Model (PCM)
819 =================================
820 Model : PCM.
821 Atomic radii : UFF (Universal Force Field).
822 Polarization charges : Total charges.
823 Charge compensation : None.
824 Solution method : Matrix inversion.
825 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
826 Cavity algorithm : GePol (No added spheres)
827 Default sphere list used, NSphG= 71.
828 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
829 Smoothing algorithm: York/Karplus (Gamma=1.0000).
830 Polarization charges: spherical gaussians, with
831 point-specific exponents (IZeta= 3).
832 Self-potential: point-specific (ISelfS= 7).
833 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
834 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
835 Cavity 1st derivative terms included.
836 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
837 ------------------------------------------------------------------------------
838 One-electron integrals computed using PRISM.
839 NBasis= 664 RedAO= T EigKep= 3.57D-06 NBF= 664
840 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
841 Initial guess from the checkpoint file: "irc_s_forward.chk"
842 B after Tr= -0.000174 -0.000195 -0.000065
843 Rot= 1.000000 0.000008 0.000001 -0.000010 Ang= 0.00 deg.
844 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
845 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
846 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
847 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
848 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
849 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
850 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
851 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
852 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
853 Symmetry not used in FoFCou.
854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
855 Requested convergence on MAX density matrix=1.00D-06.
856 Requested convergence on energy=1.00D-06.
857 No special actions if energy rises.
858 Inv3: Mode=1 IEnd= 59140800.
859 Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 4436.
860 Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 4411 3060.
861 Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 4436.
862 Iteration 1 A^-1*A deviation from orthogonality is 7.19D-15 for 3909 3864.
863 Error on total polarization charges = 0.02630
864 SCF Done: E(UB3LYP) = -2315.29488324 A.U. after 12 cycles
865 NFock= 12 Conv=0.17D-08 -V/T= 2.0067
866 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
867 <L.S>= 0.00000000000
868 Annihilation of the first spin contaminant:
869 S**2 before annihilation -0.0000, after 0.0000
870 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
871 Range of M.O.s used for correlation: 1 664
872 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
873 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
874
875 **** Warning!!: The largest alpha MO coefficient is 0.90212651D+02
876
877
878 **** Warning!!: The largest beta MO coefficient is 0.90212651D+02
879
880 Symmetrizing basis deriv contribution to polar:
881 IMax=3 JMax=2 DiffMx= 0.00D+00
882 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
883 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
884 -------------------------------------------------------------------
885 Center Atomic Forces (Hartrees/Bohr)
886 Number Number X Y Z
887 -------------------------------------------------------------------
888 1 6 0.000374322 0.000190343 -0.000450141
889 2 6 0.000701502 0.000583356 0.000505598
890 3 6 0.001106005 0.002543318 0.001016034
891 4 19 -0.000446510 -0.000200362 -0.000132246
892 5 6 -0.000884973 -0.000297962 0.000321351
893 6 14 0.000857826 -0.001581569 -0.000431952
894 7 6 -0.002000692 -0.001233510 -0.000597178
895 8 8 -0.000219042 0.000393347 -0.000179779
896 9 1 0.000361607 -0.000246780 -0.000203809
897 10 1 -0.000010121 0.000084456 0.000008018
898 11 1 -0.000079081 0.000030431 0.000073534
899 12 1 -0.000078308 -0.000051092 0.000041844
900 13 1 -0.000016193 -0.000007513 0.000001533
901 14 1 -0.000172669 -0.000105359 0.000003692
902 15 1 -0.000128823 -0.000093229 -0.000222882
903 16 1 -0.000028950 -0.000031142 0.000020894
904 17 1 0.000060786 -0.000023037 0.000010475
905 18 1 0.000197059 -0.000203512 -0.000118605
906 19 1 0.000078839 -0.000207944 0.000193669
907 20 6 -0.000154454 0.000183943 -0.000043830
908 21 1 -0.000029546 0.000017534 -0.000007480
909 22 1 -0.000018735 0.000015057 0.000005767
910 23 1 -0.000016200 0.000016497 -0.000009320
911 24 8 -0.000027900 0.000066017 -0.000043377
912 25 8 0.000041752 -0.000001486 0.000001661
913 26 8 0.000017781 -0.000037116 0.000017088
914 27 8 0.000097323 -0.000079405 0.000064846
915 28 8 0.000019609 -0.000007665 0.000011477
916 29 8 -0.000023375 0.000259644 -0.000029737
917 30 6 0.000000964 0.000020816 -0.000013893
918 31 1 0.000002591 0.000001462 -0.000004327
919 32 1 -0.000000575 0.000003131 -0.000000643
920 33 6 -0.000010219 0.000011177 -0.000001268
921 34 1 -0.000001184 -0.000000042 0.000000878
922 35 1 -0.000000077 0.000002297 -0.000001610
923 36 6 0.000001225 -0.000013143 0.000012273
924 37 1 0.000001009 -0.000001849 0.000000344
925 38 1 0.000001098 -0.000002048 0.000001789
926 39 6 0.000001290 -0.000004020 0.000035416
927 40 1 0.000003251 -0.000004000 0.000001183
928 41 1 -0.000000902 -0.000000984 0.000008068
929 42 6 0.000075449 -0.000057202 0.000101029
930 43 1 0.000020122 0.000004472 0.000026180
931 44 1 0.000009257 -0.000020586 0.000009292
932 45 6 0.000006841 0.000007030 0.000021578
933 46 1 -0.000009931 -0.000007725 -0.000004884
934 47 1 0.000007134 -0.000008346 0.000005816
935 48 6 -0.000015901 -0.000007964 -0.000006714
936 49 1 0.000006755 -0.000011116 -0.000004072
937 50 1 -0.000009377 -0.000004651 0.000010246
938 51 6 -0.000000148 -0.000059368 -0.000020852
939 52 1 0.000002623 -0.000005145 -0.000001224
940 53 1 -0.000002559 -0.000005592 -0.000010527
941 54 6 -0.000034872 0.000004637 0.000015454
942 55 1 -0.000007332 0.000001800 0.000007997
943 56 1 -0.000004077 0.000005554 -0.000000574
944 57 6 -0.000004829 -0.000012088 0.000014927
945 58 1 -0.000001377 -0.000001364 -0.000007218
946 59 1 -0.000003737 0.000004907 0.000001534
947 60 6 -0.000006785 0.000003849 0.000002935
948 61 1 -0.000000040 0.000006786 -0.000002919
949 62 1 -0.000006956 -0.000001753 -0.000000988
950 63 6 -0.000004771 0.000049671 -0.000024722
951 64 1 -0.000002783 0.000007477 -0.000003578
952 65 1 0.000006397 0.000007477 -0.000003624
953 66 8 0.000106266 0.000114532 0.000030353
954 67 8 0.000256372 0.000070756 0.000216004
955 68 6 0.000062904 -0.000056150 -0.000203933
956 69 1 -0.000021186 -0.000009503 -0.000005482
957 70 1 -0.000000828 0.000001085 -0.000014836
958 71 1 0.000000057 -0.000009542 -0.000012553
959 -------------------------------------------------------------------
960 Cartesian Forces: Max 0.002543318 RMS 0.000320799
961 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
962 Pt 2 Step number 1 out of a maximum of 20
963 Modified Bulirsch-Stoer Extrapolation Cycles:
964 EPS = 0.000010000000000
965 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 6.80D-05
966 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 4.53D-05
967 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 4.32D-07
968 Maximum DWI energy std dev = 0.000004997 at pt 35
969 Maximum DWI gradient std dev = 0.211721450 at pt 27
970 CORRECTOR INTEGRATION CONVERGENCE:
971 Recorrection delta-x convergence threshold: 0.010000
972 Delta-x Convergence NOT Met
973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
974 Symmetry turned off by external request.
975 Stoichiometry C19H41KO9Si
976 Framework group C1[X(C19H41KO9Si)]
977 Deg. of freedom 207
978 Full point group C1 NOp 1
979 Input orientation:
980 ---------------------------------------------------------------------
981 Center Atomic Atomic Coordinates (Angstroms)
982 Number Number Type X Y Z
983 ---------------------------------------------------------------------
984 1 6 0 1.976074 2.801291 -0.746766
985 2 6 0 0.834462 2.761822 0.143304
986 3 6 0 -0.452405 3.006124 -0.244391
987 4 19 0 0.224996 -0.760144 0.466434
988 5 6 0 -3.288091 1.077340 0.979062
989 6 14 0 -3.202912 1.399636 -0.918983
990 7 6 0 -2.953567 -0.085532 -2.104461
991 8 8 0 -3.090859 3.011848 -1.573345
992 9 1 0 -1.559754 1.561971 -0.788080
993 10 1 0 -4.770729 1.425595 -1.059617
994 11 1 0 -4.105396 0.387845 1.231692
995 12 1 0 -2.352664 0.703379 1.413077
996 13 1 0 -3.514253 2.032385 1.477169
997 14 1 0 -2.079398 -0.692788 -1.857333
998 15 1 0 -3.835650 -0.740140 -2.151919
999 16 1 0 -2.796181 0.327041 -3.112550
1000 17 1 0 1.074428 2.597466 1.189236
1001 18 1 0 -1.218974 3.160824 0.504916
1002 19 1 0 -0.696710 3.355861 -1.236869
1003 20 6 0 -4.229580 3.748184 -1.973891
1004 21 1 0 -3.888031 4.718904 -2.356481
1005 22 1 0 -4.795172 3.241669 -2.770243
1006 23 1 0 -4.922650 3.929929 -1.138913
1007 24 8 0 2.202918 -0.227448 2.549872
1008 25 8 0 -0.451732 -0.896477 3.302871
1009 26 8 0 -1.765626 -2.660021 1.521368
1010 27 8 0 -1.023818 -2.718555 -1.188210
1011 28 8 0 1.498479 -1.828966 -2.001483
1012 29 8 0 2.918017 -0.260165 -0.160187
1013 30 6 0 -2.382781 -2.187109 2.714798
1014 31 1 0 -2.942009 -1.265243 2.511160
1015 32 1 0 -3.084489 -2.942070 3.100643
1016 33 6 0 -1.314310 -1.937469 3.750820
1017 34 1 0 -0.729634 -2.853684 3.921244
1018 35 1 0 -1.793819 -1.650180 4.698745
1019 36 6 0 0.572666 -0.610287 4.249076
1020 37 1 0 0.132981 -0.187353 5.165018
1021 38 1 0 1.103723 -1.536470 4.513927
1022 39 6 0 1.544915 0.380154 3.655373
1023 40 1 0 2.277551 0.662952 4.425822
1024 41 1 0 1.020084 1.291139 3.330269
1025 42 6 0 3.283417 0.562276 2.055623
1026 43 1 0 2.928570 1.555883 1.761633
1027 44 1 0 4.049666 0.678949 2.837171
1028 45 6 0 3.898065 -0.126395 0.861606
1029 46 1 0 4.283560 -1.119931 1.136914
1030 47 1 0 4.734678 0.488996 0.502292
1031 48 6 0 3.477938 -0.651838 -1.404634
1032 49 1 0 4.199813 0.104891 -1.745827
1033 50 1 0 4.005090 -1.611878 -1.296849
1034 51 6 0 2.368220 -0.782630 -2.420353
1035 52 1 0 2.803922 -1.017933 -3.403142
1036 53 1 0 1.808595 0.159759 -2.503345
1037 54 6 0 0.468932 -2.106213 -2.942612
1038 55 1 0 -0.122125 -1.199310 -3.133793
1039 56 1 0 0.903737 -2.445324 -3.895160
1040 57 6 0 -0.414821 -3.195539 -2.380930
1041 58 1 0 0.175456 -4.098983 -2.166868
1042 59 1 0 -1.185709 -3.449867 -3.123663
1043 60 6 0 -1.996791 -3.609361 -0.660044
1044 61 1 0 -2.736023 -3.863483 -1.434378
1045 62 1 0 -1.512098 -4.537625 -0.322213
1046 63 6 0 -2.709038 -2.936559 0.490135
1047 64 1 0 -3.492848 -3.611544 0.865363
1048 65 1 0 -3.182906 -2.003872 0.155182
1049 66 8 0 3.153858 2.878951 -0.390756
1050 67 8 0 1.635499 2.769475 -2.070087
1051 68 6 0 2.707931 2.957444 -3.002892
1052 69 1 0 2.247788 2.904293 -3.990207
1053 70 1 0 3.180865 3.932816 -2.856058
1054 71 1 0 3.462621 2.174089 -2.893351
1055 ---------------------------------------------------------------------
1056 Rotational constants (GHZ): 0.1230910 0.1148611 0.0959387
1057 Standard basis: 6-31+G(d) (6D, 7F)
1058 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
1059 130 alpha electrons 130 beta electrons
1060 nuclear repulsion energy 4072.6067211293 Hartrees.
1061 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
1062 Integral buffers will be 131072 words long.
1063 Raffenetti 2 integral format.
1064 Two-electron integral symmetry is turned off.
1065 Nuclear repulsion after empirical dispersion term = 4072.4620844804 Hartrees.
1066 Force inversion solution in PCM.
1067 ------------------------------------------------------------------------------
1068 Polarizable Continuum Model (PCM)
1069 =================================
1070 Model : PCM.
1071 Atomic radii : UFF (Universal Force Field).
1072 Polarization charges : Total charges.
1073 Charge compensation : None.
1074 Solution method : Matrix inversion.
1075 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
1076 Cavity algorithm : GePol (No added spheres)
1077 Default sphere list used, NSphG= 71.
1078 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
1079 Smoothing algorithm: York/Karplus (Gamma=1.0000).
1080 Polarization charges: spherical gaussians, with
1081 point-specific exponents (IZeta= 3).
1082 Self-potential: point-specific (ISelfS= 7).
1083 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1084 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
1085 Cavity 1st derivative terms included.
1086 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
1087 ------------------------------------------------------------------------------
1088 One-electron integrals computed using PRISM.
1089 NBasis= 664 RedAO= T EigKep= 3.57D-06 NBF= 664
1090 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
1091 Initial guess from the checkpoint file: "irc_s_forward.chk"
1092 B after Tr= 0.000014 0.000014 0.000004
1093 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg.
1094 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
1095 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
1096 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
1097 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
1098 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
1099 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
1100 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
1101 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
1102 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
1103 Symmetry not used in FoFCou.
1104 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
1105 Requested convergence on MAX density matrix=1.00D-06.
1106 Requested convergence on energy=1.00D-06.
1107 No special actions if energy rises.
1108 Inv3: Mode=1 IEnd= 59140800.
1109 Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 4425.
1110 Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 842 559.
1111 Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 4425.
1112 Iteration 1 A^-1*A deviation from orthogonality is 1.90D-14 for 3902 3864.
1113 Error on total polarization charges = 0.02628
1114 SCF Done: E(UB3LYP) = -2315.29489095 A.U. after 10 cycles
1115 NFock= 10 Conv=0.27D-08 -V/T= 2.0067
1116 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
1117 <L.S>= 0.00000000000
1118 Annihilation of the first spin contaminant:
1119 S**2 before annihilation -0.0000, after 0.0000
1120 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
1121 Range of M.O.s used for correlation: 1 664
1122 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
1123 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
1124
1125 **** Warning!!: The largest alpha MO coefficient is 0.90807701D+02
1126
1127
1128 **** Warning!!: The largest beta MO coefficient is 0.90807701D+02
1129
1130 Symmetrizing basis deriv contribution to polar:
1131 IMax=3 JMax=2 DiffMx= 0.00D+00
1132 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
1133 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
1134 -------------------------------------------------------------------
1135 Center Atomic Forces (Hartrees/Bohr)
1136 Number Number X Y Z
1137 -------------------------------------------------------------------
1138 1 6 0.000469497 0.000214466 -0.000352808
1139 2 6 0.000373472 0.000655716 0.000407465
1140 3 6 0.001435961 0.002072182 0.001015800
1141 4 19 -0.000418142 -0.000175789 -0.000128861
1142 5 6 -0.000704885 -0.000255535 0.000190510
1143 6 14 0.001078422 -0.001294698 -0.000375500
1144 7 6 -0.001694760 -0.001014621 -0.000497796
1145 8 8 -0.000149838 0.000218004 -0.000124077
1146 9 1 -0.000367739 -0.000382390 -0.000235992
1147 10 1 -0.000010857 0.000054680 0.000005795
1148 11 1 -0.000082306 0.000021129 0.000044912
1149 12 1 -0.000069297 -0.000042046 0.000033006
1150 13 1 -0.000018847 0.000002510 -0.000009759
1151 14 1 -0.000166432 -0.000116363 -0.000008568
1152 15 1 -0.000149113 -0.000044827 -0.000153203
1153 16 1 -0.000030567 -0.000040076 -0.000000738
1154 17 1 0.000063573 -0.000014960 0.000011228
1155 18 1 0.000032780 -0.000121446 0.000020756
1156 19 1 0.000018313 -0.000077439 0.000024433
1157 20 6 -0.000096882 0.000107993 -0.000008403
1158 21 1 -0.000017457 0.000012311 -0.000005664
1159 22 1 -0.000016950 0.000010754 0.000002095
1160 23 1 -0.000012085 0.000011555 -0.000002629
1161 24 8 -0.000029933 0.000060794 -0.000038493
1162 25 8 0.000034318 -0.000003027 0.000002138
1163 26 8 0.000011525 -0.000034537 0.000013301
1164 27 8 0.000087864 -0.000072401 0.000061963
1165 28 8 0.000013488 -0.000012430 0.000007584
1166 29 8 -0.000018706 0.000242039 -0.000029058
1167 30 6 0.000001184 0.000017548 -0.000011968
1168 31 1 0.000001960 0.000001507 -0.000003654
1169 32 1 -0.000000838 0.000002607 0.000000208
1170 33 6 -0.000007325 0.000009868 -0.000001962
1171 34 1 -0.000001117 0.000000690 0.000001283
1172 35 1 -0.000000577 0.000002780 -0.000000828
1173 36 6 0.000003013 -0.000014791 0.000010003
1174 37 1 0.000000602 -0.000000910 0.000000914
1175 38 1 0.000000923 -0.000000695 0.000001409
1176 39 6 0.000004534 -0.000004103 0.000032736
1177 40 1 0.000002410 -0.000003095 0.000001180
1178 41 1 -0.000000638 0.000000891 0.000007382
1179 42 6 0.000073905 -0.000056957 0.000091804
1180 43 1 0.000019035 0.000005078 0.000023561
1181 44 1 0.000007340 -0.000017956 0.000007412
1182 45 6 0.000002826 0.000000330 0.000016031
1183 46 1 -0.000009652 -0.000004415 -0.000004739
1184 47 1 0.000007050 -0.000006533 0.000005259
1185 48 6 -0.000015980 -0.000007583 -0.000001549
1186 49 1 0.000006348 -0.000009164 -0.000003281
1187 50 1 -0.000008609 -0.000002410 0.000010560
1188 51 6 0.000001650 -0.000049452 -0.000017392
1189 52 1 0.000003261 -0.000005570 0.000000298
1190 53 1 -0.000001751 -0.000005709 -0.000008674
1191 54 6 -0.000033663 0.000011208 0.000016836
1192 55 1 -0.000005061 0.000000296 0.000008777
1193 56 1 -0.000003392 0.000004472 -0.000000112
1194 57 6 -0.000004620 -0.000010091 0.000009826
1195 58 1 -0.000000605 -0.000002767 -0.000005426
1196 59 1 -0.000002958 0.000003537 0.000001988
1197 60 6 -0.000008420 0.000003970 0.000001272
1198 61 1 -0.000000111 0.000005664 -0.000002082
1199 62 1 -0.000006167 -0.000002848 -0.000000041
1200 63 6 -0.000002543 0.000045401 -0.000020183
1201 64 1 -0.000003040 0.000006407 -0.000002359
1202 65 1 0.000006261 0.000006245 -0.000001984
1203 66 8 0.000155654 0.000095001 -0.000030639
1204 67 8 0.000219011 0.000070933 0.000210550
1205 68 6 0.000054063 -0.000050715 -0.000181283
1206 69 1 -0.000015856 -0.000009507 -0.000001937
1207 70 1 -0.000000772 -0.000003453 -0.000016077
1208 71 1 -0.000001750 -0.000007254 -0.000012558
1209 -------------------------------------------------------------------
1210 Cartesian Forces: Max 0.002072182 RMS 0.000285281
1211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
1212 Error in corrector energy = -0.0000016831
1213 Magnitude of corrector gradient = 0.0041657192
1214 Magnitude of analytic gradient = 0.0041635367
1215 Magnitude of difference = 0.0002993310
1216 Angle between gradients (degrees)= 4.1189
1217 Pt 2 Step number 2 out of a maximum of 20
1218 Modified Bulirsch-Stoer Extrapolation Cycles:
1219 EPS = 0.000010000000000
1220 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 6.20D-05
1221 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 4.12D-05
1222 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 3.20D-07
1223 Maximum DWI energy std dev = 0.000005900 at pt 33
1224 Maximum DWI gradient std dev = 0.183062028 at pt 27
1225 CORRECTOR INTEGRATION CONVERGENCE:
1226 Recorrection delta-x convergence threshold: 0.010000
1227 Delta-x Convergence Met
1228 Point Number: 2 Path Number: 1
1229 CHANGE IN THE REACTION COORDINATE = 0.13679
1230 NET REACTION COORDINATE UP TO THIS POINT = 0.27369
1231 # OF POINTS ALONG THE PATH = 2
1232 # OF STEPS = 2
1233
1234 Calculating another point on the path.
1235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
1236 Symmetry turned off by external request.
1237 Stoichiometry C19H41KO9Si
1238 Framework group C1[X(C19H41KO9Si)]
1239 Deg. of freedom 207
1240 Full point group C1 NOp 1
1241 Input orientation:
1242 ---------------------------------------------------------------------
1243 Center Atomic Atomic Coordinates (Angstroms)
1244 Number Number Type X Y Z
1245 ---------------------------------------------------------------------
1246 1 6 0 1.978336 2.802318 -0.748448
1247 2 6 0 0.836206 2.764954 0.145228
1248 3 6 0 -0.445607 3.015985 -0.239645
1249 4 19 0 0.224384 -0.760399 0.466244
1250 5 6 0 -3.291398 1.076072 0.979898
1251 6 14 0 -3.200849 1.397088 -0.919721
1252 7 6 0 -2.961419 -0.090243 -2.106715
1253 8 8 0 -3.091415 3.012604 -1.573812
1254 9 1 0 -1.575479 1.541024 -0.800935
1255 10 1 0 -4.771585 1.428762 -1.059444
1256 11 1 0 -4.110054 0.388837 1.234653
1257 12 1 0 -2.356510 0.701080 1.414755
1258 13 1 0 -3.515425 2.032559 1.476574
1259 14 1 0 -2.088735 -0.699214 -1.857817
1260 15 1 0 -3.844499 -0.743261 -2.160422
1261 16 1 0 -2.798256 0.324880 -3.113134
1262 17 1 0 1.078038 2.596760 1.190080
1263 18 1 0 -1.218039 3.153808 0.506996
1264 19 1 0 -0.695795 3.351081 -1.235773
1265 20 6 0 -4.229975 3.748654 -1.973905
1266 21 1 0 -3.889055 4.719645 -2.356786
1267 22 1 0 -4.796172 3.242331 -2.770108
1268 23 1 0 -4.923330 3.930563 -1.139044
1269 24 8 0 2.202818 -0.227235 2.549734
1270 25 8 0 -0.451607 -0.896485 3.302879
1271 26 8 0 -1.765584 -2.660137 1.521415
1272 27 8 0 -1.023506 -2.718805 -1.187991
1273 28 8 0 1.498529 -1.829003 -2.001456
1274 29 8 0 2.917950 -0.259302 -0.160290
1275 30 6 0 -2.382776 -2.187024 2.714745
1276 31 1 0 -2.941893 -1.265148 2.510945
1277 32 1 0 -3.084527 -2.941923 3.100658
1278 33 6 0 -1.314340 -1.937425 3.750810
1279 34 1 0 -0.729688 -2.853643 3.921313
1280 35 1 0 -1.793843 -1.650022 4.698698
1281 36 6 0 0.572687 -0.610360 4.249120
1282 37 1 0 0.133029 -0.187413 5.165073
1283 38 1 0 1.103786 -1.536514 4.514001
1284 39 6 0 1.544944 0.380134 3.655530
1285 40 1 0 2.277703 0.662768 4.425892
1286 41 1 0 1.020054 1.291189 3.330704
1287 42 6 0 3.283764 0.562003 2.056048
1288 43 1 0 2.929654 1.556180 1.762994
1289 44 1 0 4.050097 0.677940 2.837599
1290 45 6 0 3.898086 -0.126396 0.861680
1291 46 1 0 4.283012 -1.120197 1.136629
1292 47 1 0 4.735093 0.488619 0.502595
1293 48 6 0 3.477867 -0.651864 -1.404643
1294 49 1 0 4.200183 0.104374 -1.746019
1295 50 1 0 4.004608 -1.612006 -1.296236
1296 51 6 0 2.368229 -0.782859 -2.420428
1297 52 1 0 2.804105 -1.018227 -3.403126
1298 53 1 0 1.808481 0.159435 -2.503843
1299 54 6 0 0.468773 -2.106152 -2.942537
1300 55 1 0 -0.122426 -1.199267 -3.133285
1301 56 1 0 0.903544 -2.445058 -3.895163
1302 57 6 0 -0.414845 -3.195576 -2.380885
1303 58 1 0 0.175427 -4.099130 -2.167189
1304 59 1 0 -1.185879 -3.449653 -3.123551
1305 60 6 0 -1.996834 -3.609336 -0.660038
1306 61 1 0 -2.736032 -3.863144 -1.434501
1307 62 1 0 -1.512455 -4.537784 -0.322220
1308 63 6 0 -2.709054 -2.936345 0.490042
1309 64 1 0 -3.493012 -3.611184 0.865233
1310 65 1 0 -3.182553 -2.003499 0.155071
1311 66 8 0 3.154465 2.879297 -0.390890
1312 67 8 0 1.636300 2.769749 -2.069288
1313 68 6 0 2.708200 2.957207 -3.003736
1314 69 1 0 2.246831 2.903735 -3.990316
1315 70 1 0 3.180818 3.932614 -2.856961
1316 71 1 0 3.462509 2.173654 -2.894050
1317 ---------------------------------------------------------------------
1318 Rotational constants (GHZ): 0.1230720 0.1148069 0.0959104
1319 Standard basis: 6-31+G(d) (6D, 7F)
1320 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
1321 130 alpha electrons 130 beta electrons
1322 nuclear repulsion energy 4072.0503390960 Hartrees.
1323 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
1324 Integral buffers will be 131072 words long.
1325 Raffenetti 2 integral format.
1326 Two-electron integral symmetry is turned off.
1327 Nuclear repulsion after empirical dispersion term = 4071.9057608439 Hartrees.
1328 Force inversion solution in PCM.
1329 ------------------------------------------------------------------------------
1330 Polarizable Continuum Model (PCM)
1331 =================================
1332 Model : PCM.
1333 Atomic radii : UFF (Universal Force Field).
1334 Polarization charges : Total charges.
1335 Charge compensation : None.
1336 Solution method : Matrix inversion.
1337 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
1338 Cavity algorithm : GePol (No added spheres)
1339 Default sphere list used, NSphG= 71.
1340 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
1341 Smoothing algorithm: York/Karplus (Gamma=1.0000).
1342 Polarization charges: spherical gaussians, with
1343 point-specific exponents (IZeta= 3).
1344 Self-potential: point-specific (ISelfS= 7).
1345 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1346 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
1347 Cavity 1st derivative terms included.
1348 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
1349 ------------------------------------------------------------------------------
1350 One-electron integrals computed using PRISM.
1351 NBasis= 664 RedAO= T EigKep= 3.57D-06 NBF= 664
1352 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
1353 Initial guess from the checkpoint file: "irc_s_forward.chk"
1354 B after Tr= -0.000142 -0.000140 -0.000045
1355 Rot= 1.000000 0.000005 -0.000000 -0.000005 Ang= 0.00 deg.
1356 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
1357 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
1358 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
1359 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
1360 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
1361 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
1362 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
1363 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
1364 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
1365 Symmetry not used in FoFCou.
1366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
1367 Requested convergence on MAX density matrix=1.00D-06.
1368 Requested convergence on energy=1.00D-06.
1369 No special actions if energy rises.
1370 Inv3: Mode=1 IEnd= 59034288.
1371 Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 4396.
1372 Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 4396 1265.
1373 Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 4396.
1374 Iteration 1 A^-1*A deviation from orthogonality is 1.29D-14 for 3898 3860.
1375 Error on total polarization charges = 0.02639
1376 SCF Done: E(UB3LYP) = -2315.29507518 A.U. after 11 cycles
1377 NFock= 11 Conv=0.45D-08 -V/T= 2.0067
1378 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
1379 <L.S>= 0.00000000000
1380 Annihilation of the first spin contaminant:
1381 S**2 before annihilation -0.0000, after 0.0000
1382 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
1383 Range of M.O.s used for correlation: 1 664
1384 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
1385 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
1386
1387 **** Warning!!: The largest alpha MO coefficient is 0.95516463D+02
1388
1389
1390 **** Warning!!: The largest beta MO coefficient is 0.95516463D+02
1391
1392 Symmetrizing basis deriv contribution to polar:
1393 IMax=3 JMax=2 DiffMx= 0.00D+00
1394 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
1395 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
1396 -------------------------------------------------------------------
1397 Center Atomic Forces (Hartrees/Bohr)
1398 Number Number X Y Z
1399 -------------------------------------------------------------------
1400 1 6 0.000483708 0.000317600 -0.000276429
1401 2 6 0.000903518 0.000862691 0.000573211
1402 3 6 0.001136645 0.002437868 0.001156023
1403 4 19 -0.000551547 -0.000250659 -0.000173163
1404 5 6 -0.000838165 -0.000307331 0.000170813
1405 6 14 0.000580408 -0.001735275 -0.000619649
1406 7 6 -0.002237683 -0.001293256 -0.000652739
1407 8 8 -0.000102020 0.000131618 -0.000121898
1408 9 1 0.000151641 -0.000211229 -0.000174727
1409 10 1 -0.000000314 0.000063347 0.000010382
1410 11 1 -0.000089958 0.000032416 0.000029029
1411 12 1 -0.000090777 -0.000054979 0.000050850
1412 13 1 -0.000022475 -0.000007314 -0.000022811
1413 14 1 -0.000227757 -0.000166100 -0.000019372
1414 15 1 -0.000188981 -0.000031409 -0.000180990
1415 16 1 -0.000053678 -0.000070867 0.000015715
1416 17 1 0.000086005 0.000006151 0.000012652
1417 18 1 0.000188649 -0.000073608 -0.000049701
1418 19 1 0.000076060 -0.000063327 0.000156328
1419 20 6 -0.000098927 0.000107934 0.000015519
1420 21 1 -0.000014661 0.000007466 -0.000001406
1421 22 1 -0.000014897 0.000010490 0.000007603
1422 23 1 -0.000005904 0.000009793 -0.000001239
1423 24 8 -0.000046104 0.000078029 -0.000049192
1424 25 8 0.000041271 -0.000006141 0.000000609
1425 26 8 0.000012161 -0.000045066 0.000015834
1426 27 8 0.000115384 -0.000094006 0.000085421
1427 28 8 0.000011401 -0.000020997 0.000008465
1428 29 8 -0.000021595 0.000324916 -0.000042253
1429 30 6 0.000002157 0.000019108 -0.000013415
1430 31 1 0.000002054 0.000001675 -0.000003904
1431 32 1 -0.000001219 0.000004066 -0.000000044
1432 33 6 -0.000007836 0.000012325 -0.000002419
1433 34 1 -0.000001924 0.000000902 0.000001434
1434 35 1 -0.000000730 0.000003371 -0.000001160
1435 36 6 0.000009152 -0.000021317 0.000013349
1436 37 1 0.000000609 -0.000002028 0.000001164
1437 38 1 0.000000940 -0.000001457 0.000001053
1438 39 6 0.000009329 -0.000006353 0.000042260
1439 40 1 0.000003714 -0.000004962 0.000002253
1440 41 1 0.000000476 0.000001620 0.000009919
1441 42 6 0.000102681 -0.000073784 0.000118901
1442 43 1 0.000025687 0.000004610 0.000028138
1443 44 1 0.000010696 -0.000027228 0.000011115
1444 45 6 -0.000000011 -0.000000049 0.000015977
1445 46 1 -0.000013162 -0.000008154 -0.000006824
1446 47 1 0.000008037 -0.000009101 0.000007488
1447 48 6 -0.000023191 -0.000002351 0.000006071
1448 49 1 0.000007099 -0.000012342 -0.000004460
1449 50 1 -0.000011397 -0.000004305 0.000014199
1450 51 6 0.000005967 -0.000061218 -0.000021676
1451 52 1 0.000004234 -0.000008202 0.000000461
1452 53 1 -0.000000540 -0.000006018 -0.000010243
1453 54 6 -0.000044097 0.000018385 0.000026546
1454 55 1 -0.000007125 0.000001426 0.000010701
1455 56 1 -0.000005989 0.000007671 -0.000000499
1456 57 6 -0.000005870 -0.000013042 0.000008481
1457 58 1 -0.000001147 -0.000002688 -0.000007581
1458 59 1 -0.000004339 0.000004920 0.000003104
1459 60 6 -0.000015597 0.000003189 0.000001266
1460 61 1 -0.000000174 0.000008103 -0.000002755
1461 62 1 -0.000009108 -0.000003194 -0.000000417
1462 63 6 -0.000002767 0.000056006 -0.000023801
1463 64 1 -0.000004243 0.000009351 -0.000003493
1464 65 1 0.000007035 0.000007671 -0.000002519
1465 66 8 0.000441868 0.000134925 -0.000071877
1466 67 8 0.000305985 0.000113096 0.000208267
1467 68 6 0.000049296 -0.000076033 -0.000226142
1468 69 1 -0.000021942 -0.000013236 -0.000005814
1469 70 1 0.000003677 -0.000003084 -0.000026582
1470 71 1 0.000000308 -0.000011032 -0.000019411
1471 -------------------------------------------------------------------
1472 Cartesian Forces: Max 0.002437868 RMS 0.000335679
1473 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
1474 Pt 3 Step number 1 out of a maximum of 20
1475 Modified Bulirsch-Stoer Extrapolation Cycles:
1476 EPS = 0.000010000000000
1477 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 6.85D-05
1478 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 4.56D-05
1479 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 2.93D-07
1480 Maximum DWI energy std dev = 0.000002437 at pt 34
1481 Maximum DWI gradient std dev = 0.112723921 at pt 28
1482 CORRECTOR INTEGRATION CONVERGENCE:
1483 Recorrection delta-x convergence threshold: 0.010000
1484 Delta-x Convergence NOT Met
1485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
1486 Symmetry turned off by external request.
1487 Stoichiometry C19H41KO9Si
1488 Framework group C1[X(C19H41KO9Si)]
1489 Deg. of freedom 207
1490 Full point group C1 NOp 1
1491 Input orientation:
1492 ---------------------------------------------------------------------
1493 Center Atomic Atomic Coordinates (Angstroms)
1494 Number Number Type X Y Z
1495 ---------------------------------------------------------------------
1496 1 6 0 1.978327 2.802402 -0.748283
1497 2 6 0 0.836615 2.765141 0.145327
1498 3 6 0 -0.445838 3.016037 -0.239575
1499 4 19 0 0.224348 -0.760422 0.466232
1500 5 6 0 -3.291417 1.076058 0.979840
1501 6 14 0 -3.201039 1.396933 -0.919823
1502 7 6 0 -2.961788 -0.090442 -2.106822
1503 8 8 0 -3.091337 3.012484 -1.573781
1504 9 1 0 -1.572037 1.543295 -0.799975
1505 10 1 0 -4.771416 1.428677 -1.059355
1506 11 1 0 -4.110230 0.388897 1.234169
1507 12 1 0 -2.356778 0.700928 1.415061
1508 13 1 0 -3.515527 2.032539 1.476407
1509 14 1 0 -2.089435 -0.699923 -1.858033
1510 15 1 0 -3.845200 -0.742916 -2.160410
1511 16 1 0 -2.798499 0.324576 -3.113193
1512 17 1 0 1.078409 2.597033 1.190183
1513 18 1 0 -1.217420 3.155310 0.507320
1514 19 1 0 -0.695363 3.352479 -1.235228
1515 20 6 0 -4.229987 3.748631 -1.973885
1516 21 1 0 -3.888982 4.719577 -2.356746
1517 22 1 0 -4.796152 3.242292 -2.770076
1518 23 1 0 -4.923269 3.930529 -1.138986
1519 24 8 0 2.202801 -0.227227 2.549730
1520 25 8 0 -0.451608 -0.896492 3.302876
1521 26 8 0 -1.765587 -2.660148 1.521415
1522 27 8 0 -1.023492 -2.718823 -1.187975
1523 28 8 0 1.498521 -1.829015 -2.001457
1524 29 8 0 2.917949 -0.259255 -0.160300
1525 30 6 0 -2.382776 -2.187029 2.714744
1526 31 1 0 -2.941897 -1.265154 2.510946
1527 32 1 0 -3.084537 -2.941917 3.100656
1528 33 6 0 -1.314342 -1.937424 3.750810
1529 34 1 0 -0.729700 -2.853647 3.921317
1530 35 1 0 -1.793851 -1.650019 4.698694
1531 36 6 0 0.572688 -0.610365 4.249123
1532 37 1 0 0.133020 -0.187425 5.165074
1533 38 1 0 1.103782 -1.536524 4.513999
1534 39 6 0 1.544943 0.380132 3.655534
1535 40 1 0 2.277707 0.662748 4.425901
1536 41 1 0 1.020064 1.291198 3.330724
1537 42 6 0 3.283785 0.561993 2.056067
1538 43 1 0 2.929714 1.556178 1.763012
1539 44 1 0 4.050122 0.677841 2.837633
1540 45 6 0 3.898075 -0.126397 0.861677
1541 46 1 0 4.282972 -1.120225 1.136603
1542 47 1 0 4.735099 0.488605 0.502614
1543 48 6 0 3.477857 -0.651862 -1.404632
1544 49 1 0 4.200184 0.104350 -1.746036
1545 50 1 0 4.004574 -1.612021 -1.296200
1546 51 6 0 2.368233 -0.782868 -2.420433
1547 52 1 0 2.804115 -1.018268 -3.403121
1548 53 1 0 1.808501 0.159434 -2.503853
1549 54 6 0 0.468766 -2.106153 -2.942527
1550 55 1 0 -0.122439 -1.199264 -3.133270
1551 56 1 0 0.903516 -2.445037 -3.895170
1552 57 6 0 -0.414844 -3.195587 -2.380887
1553 58 1 0 0.175424 -4.099141 -2.167205
1554 59 1 0 -1.185895 -3.449652 -3.123539
1555 60 6 0 -1.996840 -3.609344 -0.660037
1556 61 1 0 -2.736034 -3.863133 -1.434509
1557 62 1 0 -1.512483 -4.537799 -0.322219
1558 63 6 0 -2.709053 -2.936344 0.490041
1559 64 1 0 -3.493031 -3.611161 0.865222
1560 65 1 0 -3.182548 -2.003495 0.155069
1561 66 8 0 3.154669 2.879318 -0.390928
1562 67 8 0 1.636330 2.769764 -2.069342
1563 68 6 0 2.708184 2.957184 -3.003770
1564 69 1 0 2.246804 2.903699 -3.990363
1565 70 1 0 3.180871 3.932591 -2.857103
1566 71 1 0 3.462526 2.173637 -2.894145
1567 ---------------------------------------------------------------------
1568 Rotational constants (GHZ): 0.1230714 0.1148037 0.0959086
1569 Standard basis: 6-31+G(d) (6D, 7F)
1570 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
1571 130 alpha electrons 130 beta electrons
1572 nuclear repulsion energy 4072.0009842111 Hartrees.
1573 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
1574 Integral buffers will be 131072 words long.
1575 Raffenetti 2 integral format.
1576 Two-electron integral symmetry is turned off.
1577 Nuclear repulsion after empirical dispersion term = 4071.8564092566 Hartrees.
1578 Force inversion solution in PCM.
1579 ------------------------------------------------------------------------------
1580 Polarizable Continuum Model (PCM)
1581 =================================
1582 Model : PCM.
1583 Atomic radii : UFF (Universal Force Field).
1584 Polarization charges : Total charges.
1585 Charge compensation : None.
1586 Solution method : Matrix inversion.
1587 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
1588 Cavity algorithm : GePol (No added spheres)
1589 Default sphere list used, NSphG= 71.
1590 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
1591 Smoothing algorithm: York/Karplus (Gamma=1.0000).
1592 Polarization charges: spherical gaussians, with
1593 point-specific exponents (IZeta= 3).
1594 Self-potential: point-specific (ISelfS= 7).
1595 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1596 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
1597 Cavity 1st derivative terms included.
1598 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
1599 ------------------------------------------------------------------------------
1600 One-electron integrals computed using PRISM.
1601 NBasis= 664 RedAO= T EigKep= 3.57D-06 NBF= 664
1602 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
1603 Initial guess from the checkpoint file: "irc_s_forward.chk"
1604 B after Tr= 0.000003 0.000007 0.000002
1605 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg.
1606 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
1607 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
1608 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
1609 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
1610 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
1611 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
1612 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
1613 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
1614 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
1615 Symmetry not used in FoFCou.
1616 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
1617 Requested convergence on MAX density matrix=1.00D-06.
1618 Requested convergence on energy=1.00D-06.
1619 No special actions if energy rises.
1620 Inv3: Mode=1 IEnd= 59007675.
1621 Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 4434.
1622 Iteration 1 A*A^-1 deviation from orthogonality is 3.98D-15 for 4426 4026.
1623 Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 4434.
1624 Iteration 1 A^-1*A deviation from orthogonality is 1.22D-14 for 3896 3860.
1625 Error on total polarization charges = 0.02637
1626 SCF Done: E(UB3LYP) = -2315.29507797 A.U. after 9 cycles
1627 NFock= 9 Conv=0.55D-08 -V/T= 2.0067
1628 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
1629 <L.S>= 0.00000000000
1630 Annihilation of the first spin contaminant:
1631 S**2 before annihilation -0.0000, after 0.0000
1632 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
1633 Range of M.O.s used for correlation: 1 664
1634 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
1635 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
1636
1637 **** Warning!!: The largest alpha MO coefficient is 0.95559244D+02
1638
1639
1640 **** Warning!!: The largest beta MO coefficient is 0.95559244D+02
1641
1642 Symmetrizing basis deriv contribution to polar:
1643 IMax=3 JMax=2 DiffMx= 0.00D+00
1644 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
1645 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
1646 -------------------------------------------------------------------
1647 Center Atomic Forces (Hartrees/Bohr)
1648 Number Number X Y Z
1649 -------------------------------------------------------------------
1650 1 6 0.000571884 0.000321592 -0.000269957
1651 2 6 0.000624246 0.000902038 0.000507853
1652 3 6 0.001483845 0.002232526 0.001156394
1653 4 19 -0.000535699 -0.000235421 -0.000171190
1654 5 6 -0.000759289 -0.000298096 0.000107859
1655 6 14 0.000757943 -0.001564317 -0.000567675
1656 7 6 -0.002064464 -0.001186359 -0.000586063
1657 8 8 -0.000088136 0.000065789 -0.000105686
1658 9 1 -0.000233902 -0.000305215 -0.000199628
1659 10 1 -0.000011880 0.000051798 0.000007271
1660 11 1 -0.000095314 0.000023976 0.000026000
1661 12 1 -0.000083848 -0.000050149 0.000042126
1662 13 1 -0.000025170 0.000002946 -0.000025538
1663 14 1 -0.000220109 -0.000166106 -0.000019871
1664 15 1 -0.000208164 -0.000020678 -0.000149454
1665 16 1 -0.000052222 -0.000063831 -0.000012317
1666 17 1 0.000087400 0.000007331 0.000019689
1667 18 1 0.000039812 -0.000059333 0.000062940
1668 19 1 0.000030567 -0.000013875 0.000043032
1669 20 6 -0.000063775 0.000065614 0.000030196
1670 21 1 -0.000010497 0.000007482 -0.000001110
1671 22 1 -0.000015917 0.000009615 0.000005506
1672 23 1 -0.000005890 0.000008350 0.000002877
1673 24 8 -0.000045803 0.000075423 -0.000046901
1674 25 8 0.000038616 -0.000006559 0.000000955
1675 26 8 0.000009391 -0.000043558 0.000014699
1676 27 8 0.000109272 -0.000090323 0.000082794
1677 28 8 0.000009499 -0.000021735 0.000007419
1678 29 8 -0.000020675 0.000314668 -0.000040422
1679 30 6 0.000001889 0.000018358 -0.000012420
1680 31 1 0.000002053 0.000001569 -0.000003904
1681 32 1 -0.000001209 0.000003167 0.000000279
1682 33 6 -0.000007279 0.000012269 -0.000002135
1683 34 1 -0.000001572 0.000000665 0.000001610
1684 35 1 -0.000000808 0.000003231 -0.000001027
1685 36 6 0.000008367 -0.000020461 0.000011963
1686 37 1 0.000000768 -0.000001987 0.000001227
1687 38 1 0.000001191 -0.000001384 0.000000968
1688 39 6 0.000010225 -0.000005380 0.000040687
1689 40 1 0.000003514 -0.000005024 0.000001954
1690 41 1 0.000000526 0.000001753 0.000009609
1691 42 6 0.000100005 -0.000074295 0.000113605
1692 43 1 0.000024720 0.000005530 0.000027423
1693 44 1 0.000009791 -0.000025413 0.000009711
1694 45 6 -0.000001307 -0.000003384 0.000014264
1695 46 1 -0.000012819 -0.000006598 -0.000007073
1696 47 1 0.000008455 -0.000008307 0.000006792
1697 48 6 -0.000022359 -0.000003455 0.000007727
1698 49 1 0.000007280 -0.000011077 -0.000004315
1699 50 1 -0.000011003 -0.000002974 0.000013933
1700 51 6 0.000006753 -0.000057279 -0.000019022
1701 52 1 0.000004417 -0.000007757 0.000000897
1702 53 1 -0.000000858 -0.000006116 -0.000009877
1703 54 6 -0.000043422 0.000020587 0.000025920
1704 55 1 -0.000006368 0.000001295 0.000011254
1705 56 1 -0.000005461 0.000007039 -0.000000620
1706 57 6 -0.000005386 -0.000012307 0.000007911
1707 58 1 -0.000000754 -0.000003208 -0.000007043
1708 59 1 -0.000004125 0.000004413 0.000002675
1709 60 6 -0.000015509 0.000003410 0.000001466
1710 61 1 -0.000000531 0.000007492 -0.000002777
1711 62 1 -0.000008516 -0.000003804 -0.000000331
1712 63 6 -0.000002750 0.000053718 -0.000021358
1713 64 1 -0.000004308 0.000008275 -0.000002954
1714 65 1 0.000007138 0.000007426 -0.000001906
1715 66 8 0.000423076 0.000124555 -0.000103142
1716 67 8 0.000284224 0.000113229 0.000229398
1717 68 6 0.000049529 -0.000073119 -0.000215947
1718 69 1 -0.000019953 -0.000013173 -0.000003283
1719 70 1 0.000002443 -0.000005600 -0.000025716
1720 71 1 -0.000001786 -0.000009472 -0.000018217
1721 -------------------------------------------------------------------
1722 Cartesian Forces: Max 0.002232526 RMS 0.000320700
1723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
1724 Error in corrector energy = -0.0000004440
1725 Magnitude of corrector gradient = 0.0046670717
1726 Magnitude of analytic gradient = 0.0046804609
1727 Magnitude of difference = 0.0001746795
1728 Angle between gradients (degrees)= 2.1352
1729 Pt 3 Step number 2 out of a maximum of 20
1730 Modified Bulirsch-Stoer Extrapolation Cycles:
1731 EPS = 0.000010000000000
1732 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 5.57D-05
1733 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 3.71D-05
1734 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 2.41D-07
1735 Maximum DWI energy std dev = 0.000002686 at pt 33
1736 Maximum DWI gradient std dev = 0.097625923 at pt 28
1737 CORRECTOR INTEGRATION CONVERGENCE:
1738 Recorrection delta-x convergence threshold: 0.010000
1739 Delta-x Convergence Met
1740 Point Number: 3 Path Number: 1
1741 CHANGE IN THE REACTION COORDINATE = 0.13707
1742 NET REACTION COORDINATE UP TO THIS POINT = 0.41076
1743 # OF POINTS ALONG THE PATH = 3
1744 # OF STEPS = 2
1745
1746 Calculating another point on the path.
1747 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
1748 Symmetry turned off by external request.
1749 Stoichiometry C19H41KO9Si
1750 Framework group C1[X(C19H41KO9Si)]
1751 Deg. of freedom 207
1752 Full point group C1 NOp 1
1753 Input orientation:
1754 ---------------------------------------------------------------------
1755 Center Atomic Atomic Coordinates (Angstroms)
1756 Number Number Type X Y Z
1757 ---------------------------------------------------------------------
1758 1 6 0 1.980924 2.803907 -0.749370
1759 2 6 0 0.839457 2.769234 0.147571
1760 3 6 0 -0.439593 3.025570 -0.234597
1761 4 19 0 0.223622 -0.760735 0.465996
1762 5 6 0 -3.294648 1.074729 0.980132
1763 6 14 0 -3.199903 1.394077 -0.920910
1764 7 6 0 -2.970740 -0.095503 -2.109294
1765 8 8 0 -3.091575 3.012534 -1.574122
1766 9 1 0 -1.581087 1.528144 -0.809777
1767 10 1 0 -4.772349 1.431426 -1.059083
1768 11 1 0 -4.115225 0.390025 1.235692
1769 12 1 0 -2.361105 0.698324 1.417004
1770 13 1 0 -3.516903 2.032712 1.474901
1771 14 1 0 -2.101279 -0.708804 -1.859020
1772 15 1 0 -3.856761 -0.744175 -2.168045
1773 16 1 0 -2.801631 0.321154 -3.114252
1774 17 1 0 1.083143 2.597788 1.191418
1775 18 1 0 -1.215062 3.152021 0.510621
1776 19 1 0 -0.693650 3.351524 -1.232632
1777 20 6 0 -4.230137 3.748823 -1.973689
1778 21 1 0 -3.889410 4.719916 -2.356715
1779 22 1 0 -4.796960 3.242823 -2.769732
1780 23 1 0 -4.923453 3.930902 -1.138757
1781 24 8 0 2.202652 -0.226977 2.549576
1782 25 8 0 -0.451477 -0.896509 3.302880
1783 26 8 0 -1.765556 -2.660284 1.521464
1784 27 8 0 -1.023131 -2.719111 -1.187700
1785 28 8 0 1.498557 -1.829081 -2.001432
1786 29 8 0 2.917884 -0.258198 -0.160432
1787 30 6 0 -2.382765 -2.186944 2.714694
1788 31 1 0 -2.941783 -1.265060 2.510737
1789 32 1 0 -3.084593 -2.941742 3.100675
1790 33 6 0 -1.314368 -1.937367 3.750802
1791 34 1 0 -0.729777 -2.853606 3.921404
1792 35 1 0 -1.793886 -1.649840 4.698641
1793 36 6 0 0.572736 -0.610454 4.249174
1794 37 1 0 0.133076 -0.187541 5.165143
1795 38 1 0 1.103858 -1.536601 4.514041
1796 39 6 0 1.545002 0.380111 3.655716
1797 40 1 0 2.277918 0.662463 4.426014
1798 41 1 0 1.020114 1.291301 3.331259
1799 42 6 0 3.284234 0.561661 2.056563
1800 43 1 0 2.931059 1.556480 1.764497
1801 44 1 0 4.050672 0.676459 2.838171
1802 45 6 0 3.898076 -0.126415 0.861737
1803 46 1 0 4.282277 -1.120604 1.136203
1804 47 1 0 4.735569 0.488149 0.502988
1805 48 6 0 3.477765 -0.651862 -1.404588
1806 49 1 0 4.200586 0.103763 -1.746269
1807 50 1 0 4.003991 -1.612173 -1.295426
1808 51 6 0 2.368273 -0.783109 -2.420506
1809 52 1 0 2.804362 -1.018670 -3.403066
1810 53 1 0 1.808459 0.159114 -2.504379
1811 54 6 0 0.468576 -2.106042 -2.942409
1812 55 1 0 -0.122792 -1.199153 -3.132639
1813 56 1 0 0.903212 -2.444624 -3.895204
1814 57 6 0 -0.414865 -3.195627 -2.380854
1815 58 1 0 0.175393 -4.099296 -2.167592
1816 59 1 0 -1.186115 -3.449400 -3.123395
1817 60 6 0 -1.996912 -3.609321 -0.660030
1818 61 1 0 -2.736066 -3.862710 -1.434661
1819 62 1 0 -1.512949 -4.537999 -0.322243
1820 63 6 0 -2.709066 -2.936106 0.489953
1821 64 1 0 -3.493257 -3.610716 0.865068
1822 65 1 0 -3.182171 -2.003080 0.154972
1823 66 8 0 3.156259 2.879747 -0.391336
1824 67 8 0 1.637306 2.770193 -2.068528
1825 68 6 0 2.708398 2.956851 -3.004697
1826 69 1 0 2.245664 2.902946 -3.990533
1827 70 1 0 3.181035 3.932271 -2.858537
1828 71 1 0 3.462417 2.173093 -2.895120
1829 ---------------------------------------------------------------------
1830 Rotational constants (GHZ): 0.1230537 0.1147383 0.0958737
1831 Standard basis: 6-31+G(d) (6D, 7F)
1832 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
1833 130 alpha electrons 130 beta electrons
1834 nuclear repulsion energy 4071.3149038124 Hartrees.
1835 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
1836 Integral buffers will be 131072 words long.
1837 Raffenetti 2 integral format.
1838 Two-electron integral symmetry is turned off.
1839 Nuclear repulsion after empirical dispersion term = 4071.1703963518 Hartrees.
1840 Force inversion solution in PCM.
1841 ------------------------------------------------------------------------------
1842 Polarizable Continuum Model (PCM)
1843 =================================
1844 Model : PCM.
1845 Atomic radii : UFF (Universal Force Field).
1846 Polarization charges : Total charges.
1847 Charge compensation : None.
1848 Solution method : Matrix inversion.
1849 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
1850 Cavity algorithm : GePol (No added spheres)
1851 Default sphere list used, NSphG= 71.
1852 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
1853 Smoothing algorithm: York/Karplus (Gamma=1.0000).
1854 Polarization charges: spherical gaussians, with
1855 point-specific exponents (IZeta= 3).
1856 Self-potential: point-specific (ISelfS= 7).
1857 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1858 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
1859 Cavity 1st derivative terms included.
1860 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
1861 ------------------------------------------------------------------------------
1862 One-electron integrals computed using PRISM.
1863 NBasis= 664 RedAO= T EigKep= 3.57D-06 NBF= 664
1864 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
1865 Initial guess from the checkpoint file: "irc_s_forward.chk"
1866 B after Tr= -0.000132 -0.000107 -0.000030
1867 Rot= 1.000000 0.000004 -0.000002 -0.000001 Ang= 0.00 deg.
1868 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
1869 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
1870 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
1871 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
1872 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
1873 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
1874 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
1875 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
1876 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
1877 Symmetry not used in FoFCou.
1878 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
1879 Requested convergence on MAX density matrix=1.00D-06.
1880 Requested convergence on energy=1.00D-06.
1881 No special actions if energy rises.
1882 Inv3: Mode=1 IEnd= 58981068.
1883 Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 4421.
1884 Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 4405 3056.
1885 Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 4421.
1886 Iteration 1 A^-1*A deviation from orthogonality is 1.73D-14 for 3897 3859.
1887 Error on total polarization charges = 0.02645
1888 SCF Done: E(UB3LYP) = -2315.29527373 A.U. after 11 cycles
1889 NFock= 11 Conv=0.33D-08 -V/T= 2.0067
1890 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
1891 <L.S>= 0.00000000000
1892 Annihilation of the first spin contaminant:
1893 S**2 before annihilation -0.0000, after -0.0000
1894 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
1895 Range of M.O.s used for correlation: 1 664
1896 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
1897 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
1898
1899 **** Warning!!: The largest alpha MO coefficient is 0.96552903D+02
1900
1901
1902 **** Warning!!: The largest beta MO coefficient is 0.96552903D+02
1903
1904 Symmetrizing basis deriv contribution to polar:
1905 IMax=3 JMax=2 DiffMx= 0.00D+00
1906 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
1907 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
1908 -------------------------------------------------------------------
1909 Center Atomic Forces (Hartrees/Bohr)
1910 Number Number X Y Z
1911 -------------------------------------------------------------------
1912 1 6 0.000600477 0.000412162 -0.000179707
1913 2 6 0.000915374 0.001051322 0.000585070
1914 3 6 0.001235215 0.002238453 0.001213440
1915 4 19 -0.000618599 -0.000273663 -0.000204292
1916 5 6 -0.000786923 -0.000324843 0.000021852
1917 6 14 0.000354336 -0.001733777 -0.000725016
1918 7 6 -0.002324413 -0.001258672 -0.000630051
1919 8 8 -0.000026380 -0.000090098 -0.000097843
1920 9 1 -0.000038413 -0.000202546 -0.000148101
1921 10 1 -0.000002987 0.000045953 0.000008702
1922 11 1 -0.000085937 0.000029517 0.000003758
1923 12 1 -0.000087583 -0.000050658 0.000039631
1924 13 1 -0.000022040 -0.000006722 -0.000039235
1925 14 1 -0.000254830 -0.000180863 -0.000030245
1926 15 1 -0.000215089 0.000018184 -0.000130277
1927 16 1 -0.000066319 -0.000092048 0.000004837
1928 17 1 0.000093782 0.000035426 0.000017021
1929 18 1 0.000130299 0.000004617 0.000030743
1930 19 1 0.000053438 0.000014019 0.000099463
1931 20 6 -0.000016547 0.000021062 0.000068332
1932 21 1 -0.000000030 -0.000000553 0.000005255
1933 22 1 -0.000010054 0.000007123 0.000010520
1934 23 1 0.000004340 0.000003074 0.000007199
1935 24 8 -0.000058198 0.000085327 -0.000054139
1936 25 8 0.000040369 -0.000008746 -0.000000303
1937 26 8 0.000006401 -0.000049824 0.000016653
1938 27 8 0.000119365 -0.000101524 0.000097115
1939 28 8 0.000006656 -0.000028236 0.000007651
1940 29 8 -0.000022244 0.000367783 -0.000048542
1941 30 6 0.000002033 0.000017668 -0.000011250
1942 31 1 0.000001753 0.000001269 -0.000003412
1943 32 1 -0.000001402 0.000003658 0.000000286
1944 33 6 -0.000007231 0.000013842 -0.000001342
1945 34 1 -0.000001981 0.000000720 0.000001762
1946 35 1 -0.000000920 0.000003339 -0.000001075
1947 36 6 0.000013018 -0.000024372 0.000012509
1948 37 1 0.000000814 -0.000002859 0.000001337
1949 38 1 0.000001212 -0.000001881 0.000000230
1950 39 6 0.000015307 -0.000006486 0.000046012
1951 40 1 0.000004367 -0.000006509 0.000002590
1952 41 1 0.000002022 0.000002497 0.000010538
1953 42 6 0.000118052 -0.000087175 0.000128132
1954 43 1 0.000028010 0.000003586 0.000028242
1955 44 1 0.000010898 -0.000030602 0.000010820
1956 45 6 -0.000005306 -0.000007445 0.000012018
1957 46 1 -0.000014780 -0.000008443 -0.000008505
1958 47 1 0.000008335 -0.000009960 0.000007737
1959 48 6 -0.000027071 0.000001690 0.000016712
1960 49 1 0.000006889 -0.000012254 -0.000004434
1961 50 1 -0.000012198 -0.000003302 0.000015721
1962 51 6 0.000010992 -0.000062135 -0.000018864
1963 52 1 0.000005015 -0.000009030 0.000001370
1964 53 1 0.000000481 -0.000005668 -0.000009608
1965 54 6 -0.000052470 0.000030470 0.000034270
1966 55 1 -0.000007131 0.000001764 0.000012024
1967 56 1 -0.000007482 0.000009653 -0.000000999
1968 57 6 -0.000006657 -0.000012363 0.000006622
1969 58 1 -0.000000947 -0.000002592 -0.000007805
1970 59 1 -0.000004699 0.000004877 0.000003247
1971 60 6 -0.000022940 0.000001601 0.000001858
1972 61 1 -0.000000883 0.000008547 -0.000002867
1973 62 1 -0.000010119 -0.000003839 -0.000000740
1974 63 6 -0.000004565 0.000056610 -0.000020222
1975 64 1 -0.000004939 0.000009298 -0.000003221
1976 65 1 0.000006573 0.000007028 -0.000001266
1977 66 8 0.000674207 0.000155657 -0.000166561
1978 67 8 0.000344203 0.000165230 0.000251724
1979 68 6 0.000034721 -0.000098365 -0.000235253
1980 69 1 -0.000023209 -0.000016340 -0.000003111
1981 70 1 0.000006063 -0.000006504 -0.000033320
1982 71 1 -0.000001501 -0.000012130 -0.000021397
1983 -------------------------------------------------------------------
1984 Cartesian Forces: Max 0.002324413 RMS 0.000339081
1985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
1986 Pt 4 Step number 1 out of a maximum of 20
1987 Modified Bulirsch-Stoer Extrapolation Cycles:
1988 EPS = 0.000010000000000
1989 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 4.84D-05
1990 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 3.22D-05
1991 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 1.57D-07
1992 Maximum DWI energy std dev = 0.000001132 at pt 34
1993 Maximum DWI gradient std dev = 0.046053655 at pt 38
1994 CORRECTOR INTEGRATION CONVERGENCE:
1995 Recorrection delta-x convergence threshold: 0.010000
1996 Delta-x Convergence Met
1997 Point Number: 4 Path Number: 1
1998 CHANGE IN THE REACTION COORDINATE = 0.13726
1999 NET REACTION COORDINATE UP TO THIS POINT = 0.54802
2000 # OF POINTS ALONG THE PATH = 4
2001 # OF STEPS = 1
2002
2003 Calculating another point on the path.
2004 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
2005 Symmetry turned off by external request.
2006 Stoichiometry C19H41KO9Si
2007 Framework group C1[X(C19H41KO9Si)]
2008 Deg. of freedom 207
2009 Full point group C1 NOp 1
2010 Input orientation:
2011 ---------------------------------------------------------------------
2012 Center Atomic Atomic Coordinates (Angstroms)
2013 Number Number Type X Y Z
2014 ---------------------------------------------------------------------
2015 1 6 0 1.983751 2.805772 -0.749976
2016 2 6 0 0.843011 2.773977 0.149971
2017 3 6 0 -0.434006 3.034525 -0.229581
2018 4 19 0 0.222790 -0.761096 0.465715
2019 5 6 0 -3.297741 1.073300 0.979893
2020 6 14 0 -3.199499 1.391087 -0.922235
2021 7 6 0 -2.980274 -0.100559 -2.111731
2022 8 8 0 -3.091558 3.011935 -1.574421
2023 9 1 0 -1.585846 1.517589 -0.816761
2024 10 1 0 -4.773333 1.433683 -1.058820
2025 11 1 0 -4.120155 0.390981 1.236049
2026 12 1 0 -2.365504 0.695642 1.418741
2027 13 1 0 -3.518398 2.032729 1.472716
2028 14 1 0 -2.114462 -0.718865 -1.860391
2029 15 1 0 -3.869885 -0.743987 -2.174073
2030 16 1 0 -2.805857 0.316708 -3.115631
2031 17 1 0 1.088515 2.600107 1.192949
2032 18 1 0 -1.211524 3.152236 0.514752
2033 19 1 0 -0.691512 3.353036 -1.229119
2034 20 6 0 -4.230021 3.748718 -1.973315
2035 21 1 0 -3.889259 4.719862 -2.356367
2036 22 1 0 -4.797564 3.243212 -2.769217
2037 23 1 0 -4.923144 3.930970 -1.138200
2038 24 8 0 2.202453 -0.226712 2.549401
2039 25 8 0 -0.451357 -0.896542 3.302877
2040 26 8 0 -1.765548 -2.660447 1.521516
2041 27 8 0 -1.022765 -2.719437 -1.187386
2042 28 8 0 1.498568 -1.829177 -2.001409
2043 29 8 0 2.917805 -0.257004 -0.160591
2044 30 6 0 -2.382761 -2.186880 2.714655
2045 31 1 0 -2.941689 -1.264989 2.510544
2046 32 1 0 -3.084665 -2.941576 3.100707
2047 33 6 0 -1.314398 -1.937312 3.750799
2048 34 1 0 -0.729875 -2.853574 3.921505
2049 35 1 0 -1.793936 -1.649662 4.698586
2050 36 6 0 0.572792 -0.610560 4.249221
2051 37 1 0 0.133128 -0.187707 5.165217
2052 38 1 0 1.103936 -1.536709 4.514045
2053 39 6 0 1.545071 0.380085 3.655907
2054 40 1 0 2.278162 0.662094 4.426150
2055 41 1 0 1.020225 1.291441 3.331847
2056 42 6 0 3.284732 0.561278 2.057091
2057 43 1 0 2.932538 1.556748 1.766002
2058 44 1 0 4.051276 0.674839 2.838767
2059 45 6 0 3.898044 -0.126460 0.861779
2060 46 1 0 4.281467 -1.121077 1.135709
2061 47 1 0 4.736055 0.487630 0.503402
2062 48 6 0 3.477645 -0.651843 -1.404504
2063 49 1 0 4.200977 0.103142 -1.746530
2064 50 1 0 4.003341 -1.612330 -1.294543
2065 51 6 0 2.368322 -0.783366 -2.420572
2066 52 1 0 2.804637 -1.019144 -3.402983
2067 53 1 0 1.808461 0.158798 -2.504899
2068 54 6 0 0.468345 -2.105901 -2.942258
2069 55 1 0 -0.123194 -1.199001 -3.131932
2070 56 1 0 0.902806 -2.444110 -3.895261
2071 57 6 0 -0.414897 -3.195678 -2.380825
2072 58 1 0 0.175364 -4.099452 -2.168008
2073 59 1 0 -1.186372 -3.449153 -3.123227
2074 60 6 0 -1.997020 -3.609321 -0.660019
2075 61 1 0 -2.736135 -3.862262 -1.434825
2076 62 1 0 -1.513493 -4.538242 -0.322277
2077 63 6 0 -2.709095 -2.935889 0.489883
2078 64 1 0 -3.493522 -3.610267 0.864917
2079 65 1 0 -3.181830 -2.002690 0.154909
2080 66 8 0 3.158619 2.880271 -0.391999
2081 67 8 0 1.638407 2.770790 -2.067665
2082 68 6 0 2.708532 2.956404 -3.005669
2083 69 1 0 2.244330 2.901978 -3.990720
2084 70 1 0 3.181368 3.931808 -2.860422
2085 71 1 0 3.462253 2.172409 -2.896267
2086 ---------------------------------------------------------------------
2087 Rotational constants (GHZ): 0.1230387 0.1146664 0.0958350
2088 Standard basis: 6-31+G(d) (6D, 7F)
2089 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
2090 130 alpha electrons 130 beta electrons
2091 nuclear repulsion energy 4070.5647013764 Hartrees.
2092 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
2093 Integral buffers will be 131072 words long.
2094 Raffenetti 2 integral format.
2095 Two-electron integral symmetry is turned off.
2096 Nuclear repulsion after empirical dispersion term = 4070.4202665684 Hartrees.
2097 Force inversion solution in PCM.
2098 ------------------------------------------------------------------------------
2099 Polarizable Continuum Model (PCM)
2100 =================================
2101 Model : PCM.
2102 Atomic radii : UFF (Universal Force Field).
2103 Polarization charges : Total charges.
2104 Charge compensation : None.
2105 Solution method : Matrix inversion.
2106 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
2107 Cavity algorithm : GePol (No added spheres)
2108 Default sphere list used, NSphG= 71.
2109 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
2110 Smoothing algorithm: York/Karplus (Gamma=1.0000).
2111 Polarization charges: spherical gaussians, with
2112 point-specific exponents (IZeta= 3).
2113 Self-potential: point-specific (ISelfS= 7).
2114 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
2115 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
2116 Cavity 1st derivative terms included.
2117 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
2118 ------------------------------------------------------------------------------
2119 One-electron integrals computed using PRISM.
2120 NBasis= 664 RedAO= T EigKep= 3.57D-06 NBF= 664
2121 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
2122 Initial guess from the checkpoint file: "irc_s_forward.chk"
2123 B after Tr= -0.000140 -0.000095 -0.000022
2124 Rot= 1.000000 0.000004 -0.000003 0.000001 Ang= 0.00 deg.
2125 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
2126 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
2127 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
2128 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
2129 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
2130 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
2131 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
2132 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
2133 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
2134 Symmetry not used in FoFCou.
2135 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
2136 Requested convergence on MAX density matrix=1.00D-06.
2137 Requested convergence on energy=1.00D-06.
2138 No special actions if energy rises.
2139 Inv3: Mode=1 IEnd= 59140800.
2140 Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 4431.
2141 Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 4431 4030.
2142 Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 4431.
2143 Iteration 1 A^-1*A deviation from orthogonality is 2.40D-14 for 3901 3863.
2144 Error on total polarization charges = 0.02650
2145 SCF Done: E(UB3LYP) = -2315.29547358 A.U. after 11 cycles
2146 NFock= 11 Conv=0.24D-08 -V/T= 2.0067
2147 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
2148 <L.S>= 0.00000000000
2149 Annihilation of the first spin contaminant:
2150 S**2 before annihilation -0.0000, after 0.0000
2151 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
2152 Range of M.O.s used for correlation: 1 664
2153 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
2154 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
2155
2156 **** Warning!!: The largest alpha MO coefficient is 0.95648586D+02
2157
2158
2159 **** Warning!!: The largest beta MO coefficient is 0.95648586D+02
2160
2161 Symmetrizing basis deriv contribution to polar:
2162 IMax=3 JMax=2 DiffMx= 0.00D+00
2163 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
2164 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
2165 -------------------------------------------------------------------
2166 Center Atomic Forces (Hartrees/Bohr)
2167 Number Number X Y Z
2168 -------------------------------------------------------------------
2169 1 6 0.000679649 0.000474915 -0.000119806
2170 2 6 0.000913056 0.001175758 0.000585522
2171 3 6 0.001298664 0.002086018 0.001184193
2172 4 19 -0.000666317 -0.000281940 -0.000227663
2173 5 6 -0.000748908 -0.000349084 -0.000084948
2174 6 14 0.000134698 -0.001697546 -0.000777693
2175 7 6 -0.002341958 -0.001206839 -0.000574399
2176 8 8 0.000029153 -0.000247153 -0.000101399
2177 9 1 -0.000107837 -0.000205125 -0.000137515
2178 10 1 -0.000009677 0.000039741 0.000005856
2179 11 1 -0.000082489 0.000022958 -0.000004423
2180 12 1 -0.000082886 -0.000048307 0.000026461
2181 13 1 -0.000022499 -0.000008060 -0.000046747
2182 14 1 -0.000270630 -0.000176668 -0.000035164
2183 15 1 -0.000228439 0.000036397 -0.000098366
2184 16 1 -0.000080338 -0.000099989 -0.000009831
2185 17 1 0.000100798 0.000057518 0.000026276
2186 18 1 0.000073836 0.000036625 0.000095007
2187 19 1 0.000041312 0.000032787 0.000083940
2188 20 6 0.000054375 -0.000038869 0.000104573
2189 21 1 0.000009329 -0.000004757 0.000009801
2190 22 1 -0.000007215 0.000006459 0.000012563
2191 23 1 0.000011771 -0.000001321 0.000012739
2192 24 8 -0.000065944 0.000087693 -0.000058317
2193 25 8 0.000038935 -0.000009719 -0.000000877
2194 26 8 0.000001348 -0.000052655 0.000018273
2195 27 8 0.000115628 -0.000104177 0.000103417
2196 28 8 0.000003708 -0.000031262 0.000007637
2197 29 8 -0.000023792 0.000396200 -0.000052294
2198 30 6 0.000001218 0.000015870 -0.000008226
2199 31 1 0.000001541 0.000001072 -0.000003133
2200 32 1 -0.000001424 0.000003305 0.000000682
2201 33 6 -0.000006629 0.000014320 -0.000000111
2202 34 1 -0.000001907 0.000000658 0.000001968
2203 35 1 -0.000000928 0.000003337 -0.000000951
2204 36 6 0.000015522 -0.000026247 0.000010809
2205 37 1 0.000001084 -0.000003443 0.000001447
2206 38 1 0.000001478 -0.000002171 -0.000000375
2207 39 6 0.000019610 -0.000006892 0.000047434
2208 40 1 0.000004947 -0.000007625 0.000002719
2209 41 1 0.000003056 0.000003035 0.000010960
2210 42 6 0.000124646 -0.000096180 0.000130937
2211 43 1 0.000029278 0.000002924 0.000028483
2212 44 1 0.000010918 -0.000032407 0.000010701
2213 45 6 -0.000008860 -0.000013547 0.000009478
2214 46 1 -0.000016165 -0.000008939 -0.000009762
2215 47 1 0.000008738 -0.000010905 0.000008069
2216 48 6 -0.000029492 0.000006414 0.000023614
2217 49 1 0.000006857 -0.000012230 -0.000004471
2218 50 1 -0.000012710 -0.000002495 0.000017019
2219 51 6 0.000013443 -0.000061285 -0.000015373
2220 52 1 0.000005405 -0.000009252 0.000001894
2221 53 1 0.000000806 -0.000005599 -0.000009252
2222 54 6 -0.000059353 0.000040353 0.000039623
2223 55 1 -0.000007228 0.000002444 0.000013259
2224 56 1 -0.000008627 0.000011134 -0.000001174
2225 57 6 -0.000008591 -0.000009706 0.000006812
2226 58 1 -0.000000723 -0.000002285 -0.000007896
2227 59 1 -0.000004922 0.000004915 0.000003365
2228 60 6 -0.000029069 0.000000012 0.000002878
2229 61 1 -0.000001499 0.000008788 -0.000002862
2230 62 1 -0.000010809 -0.000004305 -0.000000988
2231 63 6 -0.000008086 0.000052553 -0.000015380
2232 64 1 -0.000005154 0.000008625 -0.000002750
2233 65 1 0.000005892 0.000006544 -0.000000314
2234 66 8 0.000825623 0.000182504 -0.000232250
2235 67 8 0.000373041 0.000219654 0.000294456
2236 68 6 0.000023345 -0.000118868 -0.000236975
2237 69 1 -0.000025621 -0.000019723 -0.000000783
2238 70 1 0.000007685 -0.000009711 -0.000038543
2239 71 1 -0.000003663 -0.000014247 -0.000021859
2240 -------------------------------------------------------------------
2241 Cartesian Forces: Max 0.002341958 RMS 0.000339515
2242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
2243 Pt 5 Step number 1 out of a maximum of 20
2244 Modified Bulirsch-Stoer Extrapolation Cycles:
2245 EPS = 0.000010000000000
2246 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 2.99D-05
2247 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 1.99D-05
2248 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 6.50D-08
2249 Maximum DWI energy std dev = 0.000000513 at pt 46
2250 Maximum DWI gradient std dev = 0.021330746 at pt 29
2251 CORRECTOR INTEGRATION CONVERGENCE:
2252 Recorrection delta-x convergence threshold: 0.010000
2253 Delta-x Convergence Met
2254 Point Number: 5 Path Number: 1
2255 CHANGE IN THE REACTION COORDINATE = 0.13739
2256 NET REACTION COORDINATE UP TO THIS POINT = 0.68541
2257 # OF POINTS ALONG THE PATH = 5
2258 # OF STEPS = 1
2259
2260 Calculating another point on the path.
2261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
2262 Symmetry turned off by external request.
2263 Stoichiometry C19H41KO9Si
2264 Framework group C1[X(C19H41KO9Si)]
2265 Deg. of freedom 207
2266 Full point group C1 NOp 1
2267 Input orientation:
2268 ---------------------------------------------------------------------
2269 Center Atomic Atomic Coordinates (Angstroms)
2270 Number Number Type X Y Z
2271 ---------------------------------------------------------------------
2272 1 6 0 1.986777 2.807844 -0.750426
2273 2 6 0 0.846700 2.779078 0.152410
2274 3 6 0 -0.428545 3.043159 -0.224580
2275 4 19 0 0.221900 -0.761464 0.465409
2276 5 6 0 -3.300724 1.071763 0.979347
2277 6 14 0 -3.199395 1.388124 -0.923626
2278 7 6 0 -2.989824 -0.105388 -2.113963
2279 8 8 0 -3.091414 3.010993 -1.574776
2280 9 1 0 -1.590850 1.507621 -0.823009
2281 10 1 0 -4.774503 1.435726 -1.058673
2282 11 1 0 -4.124695 0.391546 1.236137
2283 12 1 0 -2.369557 0.693116 1.419856
2284 13 1 0 -3.519902 2.032519 1.470366
2285 14 1 0 -2.127404 -0.728371 -1.861881
2286 15 1 0 -3.882932 -0.743635 -2.178716
2287 16 1 0 -2.810910 0.311958 -3.117112
2288 17 1 0 1.093971 2.603385 1.194629
2289 18 1 0 -1.207823 3.153233 0.519138
2290 19 1 0 -0.689559 3.354541 -1.225537
2291 20 6 0 -4.229668 3.748457 -1.972835
2292 21 1 0 -3.888733 4.719636 -2.355815
2293 22 1 0 -4.798021 3.243598 -2.768623
2294 23 1 0 -4.922502 3.930863 -1.137461
2295 24 8 0 2.202238 -0.226448 2.549215
2296 25 8 0 -0.451242 -0.896575 3.302873
2297 26 8 0 -1.765554 -2.660616 1.521576
2298 27 8 0 -1.022420 -2.719765 -1.187058
2299 28 8 0 1.498571 -1.829277 -2.001385
2300 29 8 0 2.917720 -0.255742 -0.160759
2301 30 6 0 -2.382762 -2.186824 2.714630
2302 31 1 0 -2.941609 -1.264929 2.510373
2303 32 1 0 -3.084735 -2.941423 3.100757
2304 33 6 0 -1.314426 -1.937258 3.750800
2305 34 1 0 -0.729968 -2.853544 3.921608
2306 35 1 0 -1.793981 -1.649490 4.698540
2307 36 6 0 0.572855 -0.610673 4.249260
2308 37 1 0 0.133191 -0.187894 5.165293
2309 38 1 0 1.104022 -1.536827 4.514023
2310 39 6 0 1.545152 0.380055 3.656098
2311 40 1 0 2.278428 0.661693 4.426287
2312 41 1 0 1.020371 1.291594 3.332440
2313 42 6 0 3.285234 0.560869 2.057615
2314 43 1 0 2.934016 1.556977 1.767464
2315 44 1 0 4.051874 0.673200 2.839364
2316 45 6 0 3.898001 -0.126524 0.861814
2317 46 1 0 4.280618 -1.121588 1.135174
2318 47 1 0 4.736548 0.487081 0.503828
2319 48 6 0 3.477515 -0.651802 -1.404403
2320 49 1 0 4.201353 0.102538 -1.746797
2321 50 1 0 4.002690 -1.612460 -1.293624
2322 51 6 0 2.368371 -0.783617 -2.420625
2323 52 1 0 2.804909 -1.019608 -3.402887
2324 53 1 0 1.808468 0.158490 -2.505388
2325 54 6 0 0.468090 -2.105732 -2.942092
2326 55 1 0 -0.123610 -1.198813 -3.131202
2327 56 1 0 0.902356 -2.443551 -3.895317
2328 57 6 0 -0.414942 -3.195716 -2.380790
2329 58 1 0 0.175340 -4.099580 -2.168417
2330 59 1 0 -1.186637 -3.448908 -3.123053
2331 60 6 0 -1.997151 -3.609328 -0.660001
2332 61 1 0 -2.736229 -3.861818 -1.434979
2333 62 1 0 -1.514056 -4.538493 -0.322318
2334 63 6 0 -2.709142 -2.935697 0.489834
2335 64 1 0 -3.493782 -3.609869 0.864795
2336 65 1 0 -3.181546 -2.002342 0.154887
2337 66 8 0 3.161326 2.880886 -0.392800
2338 67 8 0 1.639585 2.771549 -2.066681
2339 68 6 0 2.708634 2.955879 -3.006636
2340 69 1 0 2.242878 2.900861 -3.990856
2341 70 1 0 3.181802 3.931237 -2.862500
2342 71 1 0 3.462012 2.171603 -2.897401
2343 ---------------------------------------------------------------------
2344 Rotational constants (GHZ): 0.1230266 0.1145928 0.0957953
2345 Standard basis: 6-31+G(d) (6D, 7F)
2346 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
2347 130 alpha electrons 130 beta electrons
2348 nuclear repulsion energy 4069.8223120761 Hartrees.
2349 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
2350 Integral buffers will be 131072 words long.
2351 Raffenetti 2 integral format.
2352 Two-electron integral symmetry is turned off.
2353 Nuclear repulsion after empirical dispersion term = 4069.6779495626 Hartrees.
2354 Force inversion solution in PCM.
2355 ------------------------------------------------------------------------------
2356 Polarizable Continuum Model (PCM)
2357 =================================
2358 Model : PCM.
2359 Atomic radii : UFF (Universal Force Field).
2360 Polarization charges : Total charges.
2361 Charge compensation : None.
2362 Solution method : Matrix inversion.
2363 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
2364 Cavity algorithm : GePol (No added spheres)
2365 Default sphere list used, NSphG= 71.
2366 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
2367 Smoothing algorithm: York/Karplus (Gamma=1.0000).
2368 Polarization charges: spherical gaussians, with
2369 point-specific exponents (IZeta= 3).
2370 Self-potential: point-specific (ISelfS= 7).
2371 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
2372 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
2373 Cavity 1st derivative terms included.
2374 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
2375 ------------------------------------------------------------------------------
2376 One-electron integrals computed using PRISM.
2377 NBasis= 664 RedAO= T EigKep= 3.57D-06 NBF= 664
2378 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
2379 Initial guess from the checkpoint file: "irc_s_forward.chk"
2380 B after Tr= -0.000128 -0.000082 -0.000013
2381 Rot= 1.000000 0.000004 -0.000004 0.000001 Ang= 0.00 deg.
2382 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
2383 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
2384 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
2385 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
2386 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
2387 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
2388 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
2389 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
2390 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
2391 Symmetry not used in FoFCou.
2392 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
2393 Requested convergence on MAX density matrix=1.00D-06.
2394 Requested convergence on energy=1.00D-06.
2395 No special actions if energy rises.
2396 Inv3: Mode=1 IEnd= 59274075.
2397 Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 4442.
2398 Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 4403 3994.
2399 Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 4442.
2400 Iteration 1 A^-1*A deviation from orthogonality is 8.10D-15 for 3907 3869.
2401 Error on total polarization charges = 0.02654
2402 SCF Done: E(UB3LYP) = -2315.29567312 A.U. after 11 cycles
2403 NFock= 11 Conv=0.22D-08 -V/T= 2.0067
2404 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
2405 <L.S>= 0.00000000000
2406 Annihilation of the first spin contaminant:
2407 S**2 before annihilation -0.0000, after 0.0000
2408 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
2409 Range of M.O.s used for correlation: 1 664
2410 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
2411 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
2412
2413 **** Warning!!: The largest alpha MO coefficient is 0.93971288D+02
2414
2415
2416 **** Warning!!: The largest beta MO coefficient is 0.93971288D+02
2417
2418 Symmetrizing basis deriv contribution to polar:
2419 IMax=3 JMax=2 DiffMx= 0.00D+00
2420 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
2421 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
2422 -------------------------------------------------------------------
2423 Center Atomic Forces (Hartrees/Bohr)
2424 Number Number X Y Z
2425 -------------------------------------------------------------------
2426 1 6 0.000706639 0.000524787 -0.000061885
2427 2 6 0.001002534 0.001252445 0.000599729
2428 3 6 0.001180392 0.001976891 0.001124371
2429 4 19 -0.000702584 -0.000283503 -0.000243622
2430 5 6 -0.000709437 -0.000373695 -0.000151732
2431 6 14 -0.000147878 -0.001668679 -0.000809847
2432 7 6 -0.002324027 -0.001165226 -0.000519824
2433 8 8 0.000082340 -0.000356759 -0.000115475
2434 9 1 -0.000007699 -0.000179121 -0.000124039
2435 10 1 -0.000017147 0.000043024 0.000003959
2436 11 1 -0.000086609 0.000014057 -0.000004111
2437 12 1 -0.000082760 -0.000052156 0.000021152
2438 13 1 -0.000028173 -0.000009856 -0.000049460
2439 14 1 -0.000281263 -0.000184233 -0.000036631
2440 15 1 -0.000256614 0.000018618 -0.000090541
2441 16 1 -0.000104700 -0.000099707 -0.000030463
2442 17 1 0.000114608 0.000074889 0.000037009
2443 18 1 0.000090744 0.000047608 0.000099118
2444 19 1 0.000054601 0.000030643 0.000111153
2445 20 6 0.000104970 -0.000070099 0.000124287
2446 21 1 0.000014381 -0.000006251 0.000013031
2447 22 1 -0.000006527 0.000008592 0.000014286
2448 23 1 0.000017059 -0.000003323 0.000015947
2449 24 8 -0.000070597 0.000085443 -0.000060579
2450 25 8 0.000037078 -0.000009921 -0.000001423
2451 26 8 -0.000002997 -0.000053984 0.000020025
2452 27 8 0.000107743 -0.000102987 0.000106515
2453 28 8 0.000000884 -0.000031581 0.000008309
2454 29 8 -0.000025006 0.000414543 -0.000055241
2455 30 6 0.000000351 0.000013419 -0.000004634
2456 31 1 0.000001555 0.000001176 -0.000003192
2457 32 1 -0.000001430 0.000003374 0.000001068
2458 33 6 -0.000005572 0.000014066 0.000001013
2459 34 1 -0.000001927 0.000000718 0.000002129
2460 35 1 -0.000000840 0.000003552 -0.000000905
2461 36 6 0.000017541 -0.000027120 0.000009404
2462 37 1 0.000001360 -0.000003976 0.000001563
2463 38 1 0.000001727 -0.000002509 -0.000000691
2464 39 6 0.000021863 -0.000007485 0.000046324
2465 40 1 0.000005661 -0.000008597 0.000002895
2466 41 1 0.000003633 0.000003404 0.000011876
2467 42 6 0.000124172 -0.000099098 0.000128190
2468 43 1 0.000031046 0.000003256 0.000029911
2469 44 1 0.000011889 -0.000034903 0.000011957
2470 45 6 -0.000011225 -0.000016300 0.000007820
2471 46 1 -0.000018158 -0.000010464 -0.000011130
2472 47 1 0.000009746 -0.000012138 0.000009053
2473 48 6 -0.000031374 0.000013286 0.000027581
2474 49 1 0.000007367 -0.000012853 -0.000005160
2475 50 1 -0.000013741 -0.000002406 0.000019013
2476 51 6 0.000013739 -0.000058541 -0.000012181
2477 52 1 0.000005667 -0.000009665 0.000002120
2478 53 1 0.000000678 -0.000005799 -0.000009696
2479 54 6 -0.000062940 0.000046058 0.000043168
2480 55 1 -0.000007889 0.000004034 0.000014887
2481 56 1 -0.000009863 0.000012511 -0.000001140
2482 57 6 -0.000011126 -0.000006349 0.000008348
2483 58 1 -0.000000652 -0.000002015 -0.000008405
2484 59 1 -0.000005436 0.000005326 0.000003726
2485 60 6 -0.000033512 -0.000001793 0.000004563
2486 61 1 -0.000001946 0.000009366 -0.000003015
2487 62 1 -0.000011788 -0.000004803 -0.000001108
2488 63 6 -0.000011897 0.000044919 -0.000009874
2489 64 1 -0.000005357 0.000008254 -0.000002447
2490 65 1 0.000005447 0.000006885 -0.000000065
2491 66 8 0.000939531 0.000213009 -0.000268620
2492 67 8 0.000392056 0.000269712 0.000313049
2493 68 6 0.000016710 -0.000135945 -0.000232674
2494 69 1 -0.000029757 -0.000023805 -0.000000666
2495 70 1 0.000009965 -0.000012624 -0.000044848
2496 71 1 -0.000005230 -0.000017593 -0.000023222
2497 -------------------------------------------------------------------
2498 Cartesian Forces: Max 0.002324027 RMS 0.000337694
2499 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
2500 Pt 6 Step number 1 out of a maximum of 20
2501 Modified Bulirsch-Stoer Extrapolation Cycles:
2502 EPS = 0.000010000000000
2503 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 3.30D-05
2504 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 2.20D-05
2505 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 8.06D-08
2506 Maximum DWI energy std dev = 0.000000247 at pt 35
2507 Maximum DWI gradient std dev = 0.025651488 at pt 29
2508 CORRECTOR INTEGRATION CONVERGENCE:
2509 Recorrection delta-x convergence threshold: 0.010000
2510 Delta-x Convergence Met
2511 Point Number: 6 Path Number: 1
2512 CHANGE IN THE REACTION COORDINATE = 0.13741
2513 NET REACTION COORDINATE UP TO THIS POINT = 0.82282
2514 # OF POINTS ALONG THE PATH = 6
2515 # OF STEPS = 1
2516
2517 Calculating another point on the path.
2518 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
2519 Symmetry turned off by external request.
2520 Stoichiometry C19H41KO9Si
2521 Framework group C1[X(C19H41KO9Si)]
2522 Deg. of freedom 207
2523 Full point group C1 NOp 1
2524 Input orientation:
2525 ---------------------------------------------------------------------
2526 Center Atomic Atomic Coordinates (Angstroms)
2527 Number Number Type X Y Z
2528 ---------------------------------------------------------------------
2529 1 6 0 1.989929 2.810155 -0.750609
2530 2 6 0 0.850729 2.784491 0.154905
2531 3 6 0 -0.423462 3.050918 -0.219765
2532 4 19 0 0.220987 -0.761817 0.465088
2533 5 6 0 -3.303564 1.070184 0.978530
2534 6 14 0 -3.199864 1.385198 -0.925101
2535 7 6 0 -2.999593 -0.110109 -2.116101
2536 8 8 0 -3.091048 3.009675 -1.575148
2537 9 1 0 -1.593383 1.498763 -0.828660
2538 10 1 0 -4.775901 1.437860 -1.058469
2539 11 1 0 -4.129197 0.392092 1.235766
2540 12 1 0 -2.373594 0.690393 1.420737
2541 13 1 0 -3.521352 2.032182 1.467828
2542 14 1 0 -2.141052 -0.738416 -1.863391
2543 15 1 0 -3.896668 -0.742680 -2.182960
2544 16 1 0 -2.816453 0.306913 -3.118717
2545 17 1 0 1.099830 2.607541 1.196466
2546 18 1 0 -1.203788 3.154760 0.523805
2547 19 1 0 -0.687500 3.356547 -1.221672
2548 20 6 0 -4.229072 3.748083 -1.972249
2549 21 1 0 -3.887791 4.719254 -2.355063
2550 22 1 0 -4.798333 3.244023 -2.767923
2551 23 1 0 -4.921478 3.930655 -1.136523
2552 24 8 0 2.202010 -0.226181 2.549021
2553 25 8 0 -0.451127 -0.896604 3.302869
2554 26 8 0 -1.765569 -2.660786 1.521642
2555 27 8 0 -1.022097 -2.720078 -1.186722
2556 28 8 0 1.498574 -1.829372 -2.001357
2557 29 8 0 2.917639 -0.254413 -0.160934
2558 30 6 0 -2.382759 -2.186770 2.714617
2559 31 1 0 -2.941527 -1.264869 2.510217
2560 32 1 0 -3.084807 -2.941260 3.100824
2561 33 6 0 -1.314445 -1.937196 3.750808
2562 34 1 0 -0.730059 -2.853507 3.921723
2563 35 1 0 -1.794022 -1.649307 4.698498
2564 36 6 0 0.572933 -0.610786 4.249296
2565 37 1 0 0.133271 -0.188101 5.165375
2566 38 1 0 1.104118 -1.536955 4.513977
2567 39 6 0 1.545253 0.380024 3.656292
2568 40 1 0 2.278730 0.661238 4.426436
2569 41 1 0 1.020570 1.291776 3.333069
2570 42 6 0 3.285767 0.560439 2.058156
2571 43 1 0 2.935596 1.557217 1.768993
2572 44 1 0 4.052514 0.671394 2.839995
2573 45 6 0 3.897949 -0.126603 0.861846
2574 46 1 0 4.279676 -1.122161 1.134606
2575 47 1 0 4.737085 0.486463 0.504294
2576 48 6 0 3.477384 -0.651738 -1.404277
2577 49 1 0 4.201761 0.101907 -1.747070
2578 50 1 0 4.001990 -1.612593 -1.292633
2579 51 6 0 2.368435 -0.783853 -2.420669
2580 52 1 0 2.805212 -1.020095 -3.402766
2581 53 1 0 1.808497 0.158199 -2.505888
2582 54 6 0 0.467819 -2.105515 -2.941901
2583 55 1 0 -0.124046 -1.198563 -3.130387
2584 56 1 0 0.901847 -2.442893 -3.895385
2585 57 6 0 -0.414993 -3.195727 -2.380754
2586 58 1 0 0.175313 -4.099680 -2.168838
2587 59 1 0 -1.186916 -3.448628 -3.122874
2588 60 6 0 -1.997301 -3.609333 -0.659981
2589 61 1 0 -2.736349 -3.861342 -1.435135
2590 62 1 0 -1.514652 -4.538754 -0.322379
2591 63 6 0 -2.709197 -2.935517 0.489803
2592 64 1 0 -3.494059 -3.609470 0.864687
2593 65 1 0 -3.181275 -2.002002 0.154888
2594 66 8 0 3.164423 2.881604 -0.393710
2595 67 8 0 1.640823 2.772481 -2.065641
2596 68 6 0 2.708693 2.955270 -3.007601
2597 69 1 0 2.241287 2.899551 -3.990956
2598 70 1 0 3.182377 3.930550 -2.864883
2599 71 1 0 3.461691 2.170653 -2.898574
2600 ---------------------------------------------------------------------
2601 Rotational constants (GHZ): 0.1230173 0.1145171 0.0957537
2602 Standard basis: 6-31+G(d) (6D, 7F)
2603 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
2604 130 alpha electrons 130 beta electrons
2605 nuclear repulsion energy 4069.0646693038 Hartrees.
2606 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
2607 Integral buffers will be 131072 words long.
2608 Raffenetti 2 integral format.
2609 Two-electron integral symmetry is turned off.
2610 Nuclear repulsion after empirical dispersion term = 4068.9203796093 Hartrees.
2611 Force inversion solution in PCM.
2612 ------------------------------------------------------------------------------
2613 Polarizable Continuum Model (PCM)
2614 =================================
2615 Model : PCM.
2616 Atomic radii : UFF (Universal Force Field).
2617 Polarization charges : Total charges.
2618 Charge compensation : None.
2619 Solution method : Matrix inversion.
2620 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
2621 Cavity algorithm : GePol (No added spheres)
2622 Default sphere list used, NSphG= 71.
2623 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
2624 Smoothing algorithm: York/Karplus (Gamma=1.0000).
2625 Polarization charges: spherical gaussians, with
2626 point-specific exponents (IZeta= 3).
2627 Self-potential: point-specific (ISelfS= 7).
2628 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
2629 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
2630 Cavity 1st derivative terms included.
2631 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
2632 ------------------------------------------------------------------------------
2633 One-electron integrals computed using PRISM.
2634 NBasis= 664 RedAO= T EigKep= 3.57D-06 NBF= 664
2635 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
2636 Initial guess from the checkpoint file: "irc_s_forward.chk"
2637 B after Tr= -0.000126 -0.000081 -0.000010
2638 Rot= 1.000000 0.000004 -0.000005 0.000002 Ang= 0.00 deg.
2639 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
2640 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
2641 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
2642 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
2643 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
2644 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
2645 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
2646 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
2647 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
2648 Symmetry not used in FoFCou.
2649 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
2650 Requested convergence on MAX density matrix=1.00D-06.
2651 Requested convergence on energy=1.00D-06.
2652 No special actions if energy rises.
2653 Inv3: Mode=1 IEnd= 59460912.
2654 Iteration 1 A*A^-1 deviation from unit magnitude is 1.88D-14 for 4443.
2655 Iteration 1 A*A^-1 deviation from orthogonality is 8.55D-15 for 4443 1160.
2656 Iteration 1 A^-1*A deviation from unit magnitude is 1.88D-14 for 4443.
2657 Iteration 1 A^-1*A deviation from orthogonality is 7.97D-15 for 4032 3987.
2658 Error on total polarization charges = 0.02657
2659 SCF Done: E(UB3LYP) = -2315.29587151 A.U. after 11 cycles
2660 NFock= 11 Conv=0.16D-08 -V/T= 2.0067
2661 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
2662 <L.S>= 0.00000000000
2663 Annihilation of the first spin contaminant:
2664 S**2 before annihilation -0.0000, after 0.0000
2665 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
2666 Range of M.O.s used for correlation: 1 664
2667 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
2668 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
2669
2670 **** Warning!!: The largest alpha MO coefficient is 0.92056870D+02
2671
2672
2673 **** Warning!!: The largest beta MO coefficient is 0.92056870D+02
2674
2675 Symmetrizing basis deriv contribution to polar:
2676 IMax=3 JMax=2 DiffMx= 0.00D+00
2677 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
2678 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
2679 -------------------------------------------------------------------
2680 Center Atomic Forces (Hartrees/Bohr)
2681 Number Number X Y Z
2682 -------------------------------------------------------------------
2683 1 6 0.000766932 0.000570755 -0.000043831
2684 2 6 0.000949459 0.001303377 0.000586913
2685 3 6 0.001223149 0.001808840 0.001154032
2686 4 19 -0.000723017 -0.000268214 -0.000256320
2687 5 6 -0.000675532 -0.000388758 -0.000208948
2688 6 14 -0.000190347 -0.001618862 -0.000824694
2689 7 6 -0.002337879 -0.001127759 -0.000487193
2690 8 8 0.000127334 -0.000454598 -0.000131502
2691 9 1 -0.000170763 -0.000182229 -0.000110906
2692 10 1 -0.000018027 0.000035543 0.000004389
2693 11 1 -0.000073685 0.000010486 -0.000015899
2694 12 1 -0.000073856 -0.000047549 0.000007717
2695 13 1 -0.000023330 -0.000012275 -0.000049772
2696 14 1 -0.000277674 -0.000160406 -0.000039381
2697 15 1 -0.000224625 0.000045111 -0.000058457
2698 16 1 -0.000108610 -0.000104097 -0.000022602
2699 17 1 0.000108642 0.000089126 0.000035129
2700 18 1 0.000080956 0.000053463 0.000097346
2701 19 1 0.000035340 0.000032390 0.000066041
2702 20 6 0.000164298 -0.000098200 0.000146713
2703 21 1 0.000024163 -0.000009937 0.000016628
2704 22 1 -0.000002128 0.000008437 0.000015261
2705 23 1 0.000024605 -0.000006047 0.000019564
2706 24 8 -0.000074718 0.000084464 -0.000064156
2707 25 8 0.000034572 -0.000009393 -0.000001209
2708 26 8 -0.000007728 -0.000056065 0.000022780
2709 27 8 0.000094803 -0.000100426 0.000107144
2710 28 8 -0.000000590 -0.000030977 0.000009045
2711 29 8 -0.000026267 0.000428229 -0.000057351
2712 30 6 -0.000000581 0.000011378 -0.000001443
2713 31 1 0.000001169 0.000000664 -0.000002385
2714 32 1 -0.000001401 0.000002768 0.000001498
2715 33 6 -0.000005125 0.000014065 0.000002544
2716 34 1 -0.000001671 0.000000628 0.000002150
2717 35 1 -0.000000754 0.000003200 -0.000000615
2718 36 6 0.000018259 -0.000028046 0.000007411
2719 37 1 0.000001524 -0.000004112 0.000001524
2720 38 1 0.000001732 -0.000002529 -0.000001273
2721 39 6 0.000024398 -0.000008793 0.000045843
2722 40 1 0.000005655 -0.000008960 0.000002631
2723 41 1 0.000004287 0.000003687 0.000011124
2724 42 6 0.000126278 -0.000105350 0.000129115
2725 43 1 0.000029813 0.000002122 0.000028137
2726 44 1 0.000010571 -0.000034068 0.000010451
2727 45 6 -0.000014618 -0.000022407 0.000006627
2728 46 1 -0.000018414 -0.000010062 -0.000011028
2729 47 1 0.000009327 -0.000012493 0.000008677
2730 48 6 -0.000033020 0.000015417 0.000030532
2731 49 1 0.000006820 -0.000011996 -0.000004651
2732 50 1 -0.000013423 -0.000001542 0.000018431
2733 51 6 0.000013561 -0.000056062 -0.000010127
2734 52 1 0.000005506 -0.000009072 0.000002448
2735 53 1 0.000000899 -0.000005265 -0.000008642
2736 54 6 -0.000069013 0.000055012 0.000047389
2737 55 1 -0.000007082 0.000004396 0.000015135
2738 56 1 -0.000010264 0.000013044 -0.000001173
2739 57 6 -0.000015340 -0.000001329 0.000009282
2740 58 1 -0.000000721 -0.000001402 -0.000007562
2741 59 1 -0.000005250 0.000005127 0.000003388
2742 60 6 -0.000038744 -0.000003123 0.000005339
2743 61 1 -0.000002622 0.000008575 -0.000002550
2744 62 1 -0.000011319 -0.000004812 -0.000001366
2745 63 6 -0.000015838 0.000039034 -0.000004608
2746 64 1 -0.000005165 0.000006697 -0.000001591
2747 65 1 0.000004192 0.000005021 0.000001102
2748 66 8 0.000997477 0.000242270 -0.000302157
2749 67 8 0.000401946 0.000320405 0.000351934
2750 68 6 0.000007587 -0.000155791 -0.000232318
2751 69 1 -0.000029358 -0.000025957 0.000002039
2752 70 1 0.000010980 -0.000015688 -0.000046846
2753 71 1 -0.000007739 -0.000019080 -0.000020900
2754 -------------------------------------------------------------------
2755 Cartesian Forces: Max 0.002337879 RMS 0.000336643
2756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
2757 Pt 7 Step number 1 out of a maximum of 20
2758 Modified Bulirsch-Stoer Extrapolation Cycles:
2759 EPS = 0.000010000000000
2760 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 1.23D-05
2761 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 8.21D-06
2762 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 6.08D-08
2763 Maximum DWI energy std dev = 0.000000230 at pt 33
2764 Maximum DWI gradient std dev = 0.027154923 at pt 29
2765 CORRECTOR INTEGRATION CONVERGENCE:
2766 Recorrection delta-x convergence threshold: 0.010000
2767 Delta-x Convergence Met
2768 Point Number: 7 Path Number: 1
2769 CHANGE IN THE REACTION COORDINATE = 0.13744
2770 NET REACTION COORDINATE UP TO THIS POINT = 0.96026
2771 # OF POINTS ALONG THE PATH = 7
2772 # OF STEPS = 1
2773
2774 Calculating another point on the path.
2775 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
2776 Symmetry turned off by external request.
2777 Stoichiometry C19H41KO9Si
2778 Framework group C1[X(C19H41KO9Si)]
2779 Deg. of freedom 207
2780 Full point group C1 NOp 1
2781 Input orientation:
2782 ---------------------------------------------------------------------
2783 Center Atomic Atomic Coordinates (Angstroms)
2784 Number Number Type X Y Z
2785 ---------------------------------------------------------------------
2786 1 6 0 1.993226 2.812584 -0.750823
2787 2 6 0 0.854682 2.790048 0.157408
2788 3 6 0 -0.418247 3.058775 -0.214901
2789 4 19 0 0.220014 -0.762167 0.464744
2790 5 6 0 -3.306375 1.068426 0.977607
2791 6 14 0 -3.200241 1.382287 -0.926561
2792 7 6 0 -3.009252 -0.114685 -2.118052
2793 8 8 0 -3.090654 3.008217 -1.575656
2794 9 1 0 -1.598505 1.489794 -0.833747
2795 10 1 0 -4.777343 1.439782 -1.058387
2796 11 1 0 -4.133225 0.392053 1.235452
2797 12 1 0 -2.377199 0.687896 1.421030
2798 13 1 0 -3.522859 2.031537 1.465397
2799 14 1 0 -2.153637 -0.747071 -1.865217
2800 15 1 0 -3.909500 -0.742434 -2.185714
2801 16 1 0 -2.823053 0.301805 -3.120362
2802 17 1 0 1.105551 2.612359 1.198391
2803 18 1 0 -1.199698 3.156836 0.528324
2804 19 1 0 -0.685594 3.357564 -1.218186
2805 20 6 0 -4.228307 3.747661 -1.971636
2806 21 1 0 -3.886611 4.718836 -2.354205
2807 22 1 0 -4.798561 3.244533 -2.767230
2808 23 1 0 -4.920241 3.930369 -1.135509
2809 24 8 0 2.201769 -0.225930 2.548814
2810 25 8 0 -0.451025 -0.896637 3.302865
2811 26 8 0 -1.765603 -2.660970 1.521718
2812 27 8 0 -1.021823 -2.720394 -1.186384
2813 28 8 0 1.498564 -1.829470 -2.001326
2814 29 8 0 2.917542 -0.253047 -0.161121
2815 30 6 0 -2.382771 -2.186734 2.714620
2816 31 1 0 -2.941472 -1.264835 2.510088
2817 32 1 0 -3.084872 -2.941133 3.100915
2818 33 6 0 -1.314469 -1.937146 3.750820
2819 34 1 0 -0.730141 -2.853477 3.921830
2820 35 1 0 -1.794056 -1.649147 4.698470
2821 36 6 0 0.573005 -0.610907 4.249321
2822 37 1 0 0.133352 -0.188317 5.165451
2823 38 1 0 1.104211 -1.537091 4.513913
2824 39 6 0 1.545346 0.379984 3.656474
2825 40 1 0 2.279025 0.660784 4.426567
2826 41 1 0 1.020768 1.291944 3.333661
2827 42 6 0 3.286267 0.559995 2.058671
2828 43 1 0 2.937072 1.557396 1.770410
2829 44 1 0 4.053096 0.669703 2.840591
2830 45 6 0 3.897883 -0.126699 0.861871
2831 46 1 0 4.278727 -1.122745 1.134022
2832 47 1 0 4.737602 0.485839 0.504751
2833 48 6 0 3.477236 -0.651660 -1.404157
2834 49 1 0 4.202127 0.101316 -1.747350
2835 50 1 0 4.001311 -1.612688 -1.291658
2836 51 6 0 2.368476 -0.784087 -2.420704
2837 52 1 0 2.805474 -1.020542 -3.402653
2838 53 1 0 1.808499 0.157912 -2.506343
2839 54 6 0 0.467523 -2.105291 -2.941704
2840 55 1 0 -0.124475 -1.198298 -3.129599
2841 56 1 0 0.901318 -2.442254 -3.895437
2842 57 6 0 -0.415074 -3.195729 -2.380706
2843 58 1 0 0.175278 -4.099753 -2.169227
2844 59 1 0 -1.187198 -3.448371 -3.122698
2845 60 6 0 -1.997474 -3.609359 -0.659952
2846 61 1 0 -2.736496 -3.860920 -1.435266
2847 62 1 0 -1.515232 -4.539019 -0.322434
2848 63 6 0 -2.709280 -2.935387 0.489799
2849 64 1 0 -3.494313 -3.609176 0.864625
2850 65 1 0 -3.181093 -2.001741 0.154936
2851 66 8 0 3.167614 2.882436 -0.394681
2852 67 8 0 1.642101 2.773560 -2.064487
2853 68 6 0 2.708741 2.954585 -3.008563
2854 69 1 0 2.239643 2.898120 -3.991012
2855 70 1 0 3.183020 3.929754 -2.867343
2856 71 1 0 3.461279 2.169575 -2.899647
2857 ---------------------------------------------------------------------
2858 Rotational constants (GHZ): 0.1230100 0.1144413 0.0957124
2859 Standard basis: 6-31+G(d) (6D, 7F)
2860 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
2861 130 alpha electrons 130 beta electrons
2862 nuclear repulsion energy 4068.3331320121 Hartrees.
2863 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
2864 Integral buffers will be 131072 words long.
2865 Raffenetti 2 integral format.
2866 Two-electron integral symmetry is turned off.
2867 Nuclear repulsion after empirical dispersion term = 4068.1889142458 Hartrees.
2868 Force inversion solution in PCM.
2869 ------------------------------------------------------------------------------
2870 Polarizable Continuum Model (PCM)
2871 =================================
2872 Model : PCM.
2873 Atomic radii : UFF (Universal Force Field).
2874 Polarization charges : Total charges.
2875 Charge compensation : None.
2876 Solution method : Matrix inversion.
2877 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
2878 Cavity algorithm : GePol (No added spheres)
2879 Default sphere list used, NSphG= 71.
2880 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
2881 Smoothing algorithm: York/Karplus (Gamma=1.0000).
2882 Polarization charges: spherical gaussians, with
2883 point-specific exponents (IZeta= 3).
2884 Self-potential: point-specific (ISelfS= 7).
2885 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
2886 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
2887 Cavity 1st derivative terms included.
2888 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
2889 ------------------------------------------------------------------------------
2890 One-electron integrals computed using PRISM.
2891 NBasis= 664 RedAO= T EigKep= 3.57D-06 NBF= 664
2892 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
2893 Initial guess from the checkpoint file: "irc_s_forward.chk"
2894 B after Tr= -0.000118 -0.000073 -0.000003
2895 Rot= 1.000000 0.000004 -0.000005 0.000001 Ang= 0.00 deg.
2896 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
2897 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
2898 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
2899 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
2900 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
2901 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
2902 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
2903 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
2904 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
2905 Symmetry not used in FoFCou.
2906 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
2907 Requested convergence on MAX density matrix=1.00D-06.
2908 Requested convergence on energy=1.00D-06.
2909 No special actions if energy rises.
2910 Inv3: Mode=1 IEnd= 59594547.
2911 Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 4452.
2912 Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 4447 1161.
2913 Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 4452.
2914 Iteration 1 A^-1*A deviation from orthogonality is 1.03D-14 for 3922 3877.
2915 Error on total polarization charges = 0.02660
2916 SCF Done: E(UB3LYP) = -2315.29606737 A.U. after 11 cycles
2917 NFock= 11 Conv=0.18D-08 -V/T= 2.0067
2918 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
2919 <L.S>= 0.00000000000
2920 Annihilation of the first spin contaminant:
2921 S**2 before annihilation -0.0000, after 0.0000
2922 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
2923 Range of M.O.s used for correlation: 1 664
2924 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
2925 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
2926
2927 **** Warning!!: The largest alpha MO coefficient is 0.89939688D+02
2928
2929
2930 **** Warning!!: The largest beta MO coefficient is 0.89939688D+02
2931
2932 Symmetrizing basis deriv contribution to polar:
2933 IMax=3 JMax=2 DiffMx= 0.00D+00
2934 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
2935 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
2936 -------------------------------------------------------------------
2937 Center Atomic Forces (Hartrees/Bohr)
2938 Number Number X Y Z
2939 -------------------------------------------------------------------
2940 1 6 0.000725761 0.000589701 0.000015946
2941 2 6 0.001090716 0.001324260 0.000604035
2942 3 6 0.001052977 0.001730672 0.000979879
2943 4 19 -0.000741069 -0.000259491 -0.000260568
2944 5 6 -0.000646252 -0.000412608 -0.000227640
2945 6 14 -0.000547491 -0.001610048 -0.000825601
2946 7 6 -0.002276375 -0.001067539 -0.000432727
2947 8 8 0.000167638 -0.000500330 -0.000160273
2948 9 1 0.000120856 -0.000152192 -0.000111825
2949 10 1 -0.000023923 0.000045231 0.000002800
2950 11 1 -0.000084261 0.000000692 -0.000007298
2951 12 1 -0.000074991 -0.000056369 0.000011973
2952 13 1 -0.000031421 -0.000015946 -0.000048731
2953 14 1 -0.000263330 -0.000186999 -0.000036022
2954 15 1 -0.000279214 -0.000004842 -0.000065138
2955 16 1 -0.000136338 -0.000095724 -0.000051386
2956 17 1 0.000125877 0.000101081 0.000047193
2957 18 1 0.000080129 0.000053656 0.000116814
2958 19 1 0.000068763 0.000023455 0.000153537
2959 20 6 0.000195992 -0.000095355 0.000147738
2960 21 1 0.000024914 -0.000008251 0.000017968
2961 22 1 -0.000002913 0.000012689 0.000016338
2962 23 1 0.000027588 -0.000005383 0.000020392
2963 24 8 -0.000076267 0.000077987 -0.000064167
2964 25 8 0.000031938 -0.000009041 -0.000001693
2965 26 8 -0.000010951 -0.000056315 0.000024429
2966 27 8 0.000082191 -0.000093579 0.000106036
2967 28 8 -0.000004040 -0.000028535 0.000010632
2968 29 8 -0.000026273 0.000434256 -0.000059999
2969 30 6 -0.000001613 0.000008178 0.000002800
2970 31 1 0.000001195 0.000000914 -0.000002604
2971 32 1 -0.000001306 0.000003013 0.000001848
2972 33 6 -0.000003884 0.000012967 0.000003639
2973 34 1 -0.000001704 0.000000772 0.000002251
2974 35 1 -0.000000581 0.000003473 -0.000000624
2975 36 6 0.000019440 -0.000027758 0.000006597
2976 37 1 0.000001704 -0.000004483 0.000001583
2977 38 1 0.000001854 -0.000002836 -0.000001318
2978 39 6 0.000024158 -0.000009412 0.000042367
2979 40 1 0.000006281 -0.000009570 0.000002778
2980 41 1 0.000004468 0.000003820 0.000011968
2981 42 6 0.000119679 -0.000102635 0.000121728
2982 43 1 0.000031341 0.000003056 0.000029646
2983 44 1 0.000012176 -0.000036536 0.000012660
2984 45 6 -0.000016144 -0.000021891 0.000005615
2985 46 1 -0.000020485 -0.000012089 -0.000012221
2986 47 1 0.000010418 -0.000013773 0.000009958
2987 48 6 -0.000034322 0.000023152 0.000031367
2988 49 1 0.000007460 -0.000013010 -0.000005676
2989 50 1 -0.000014630 -0.000002012 0.000020383
2990 51 6 0.000012107 -0.000051400 -0.000007986
2991 52 1 0.000005438 -0.000009475 0.000002350
2992 53 1 0.000000496 -0.000005292 -0.000009410
2993 54 6 -0.000068893 0.000056404 0.000049494
2994 55 1 -0.000008369 0.000006496 0.000016323
2995 56 1 -0.000011446 0.000014176 -0.000000934
2996 57 6 -0.000018939 0.000002738 0.000011128
2997 58 1 -0.000000976 -0.000000932 -0.000008231
2998 59 1 -0.000005895 0.000005794 0.000003841
2999 60 6 -0.000041951 -0.000005502 0.000007789
3000 61 1 -0.000002829 0.000009151 -0.000002662
3001 62 1 -0.000012114 -0.000005015 -0.000001378
3002 63 6 -0.000019425 0.000028809 0.000001201
3003 64 1 -0.000005275 0.000006472 -0.000001398
3004 65 1 0.000003419 0.000005780 0.000000822
3005 66 8 0.001071632 0.000280381 -0.000305906
3006 67 8 0.000410579 0.000362395 0.000336255
3007 68 6 0.000004782 -0.000168717 -0.000223725
3008 69 1 -0.000033669 -0.000029912 0.000000456
3009 70 1 0.000013934 -0.000017708 -0.000053020
3010 71 1 -0.000008345 -0.000023117 -0.000022398
3011 -------------------------------------------------------------------
3012 Cartesian Forces: Max 0.002276375 RMS 0.000332384
3013 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
3014 Pt 8 Step number 1 out of a maximum of 20
3015 Modified Bulirsch-Stoer Extrapolation Cycles:
3016 EPS = 0.000010000000000
3017 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 4.46D-05
3018 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 2.97D-05
3019 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 9.85D-08
3020 Maximum DWI energy std dev = 0.000000177 at pt 29
3021 Maximum DWI gradient std dev = 0.048832062 at pt 29
3022 CORRECTOR INTEGRATION CONVERGENCE:
3023 Recorrection delta-x convergence threshold: 0.010000
3024 Delta-x Convergence Met
3025 Point Number: 8 Path Number: 1
3026 CHANGE IN THE REACTION COORDINATE = 0.13739
3027 NET REACTION COORDINATE UP TO THIS POINT = 1.09765
3028 # OF POINTS ALONG THE PATH = 8
3029 # OF STEPS = 1
3030
3031 Calculating another point on the path.
3032 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
3033 Symmetry turned off by external request.
3034 Stoichiometry C19H41KO9Si
3035 Framework group C1[X(C19H41KO9Si)]
3036 Deg. of freedom 207
3037 Full point group C1 NOp 1
3038 Input orientation:
3039 ---------------------------------------------------------------------
3040 Center Atomic Atomic Coordinates (Angstroms)
3041 Number Number Type X Y Z
3042 ---------------------------------------------------------------------
3043 1 6 0 1.996526 2.815255 -0.750653
3044 2 6 0 0.859127 2.795822 0.159952
3045 3 6 0 -0.413664 3.065148 -0.210419
3046 4 19 0 0.219065 -0.762476 0.464405
3047 5 6 0 -3.308955 1.066739 0.976443
3048 6 14 0 -3.201489 1.379423 -0.928125
3049 7 6 0 -3.019204 -0.119176 -2.119962
3050 8 8 0 -3.089941 3.006372 -1.576126
3051 9 1 0 -1.597973 1.482036 -0.838982
3052 10 1 0 -4.779037 1.442019 -1.058082
3053 11 1 0 -4.137460 0.392339 1.234404
3054 12 1 0 -2.381036 0.684935 1.421463
3055 13 1 0 -3.524250 2.030864 1.462794
3056 14 1 0 -2.167670 -0.757224 -1.866893
3057 15 1 0 -3.923711 -0.741041 -2.188837
3058 16 1 0 -2.829720 0.296441 -3.122127
3059 17 1 0 1.111885 2.617769 1.200438
3060 18 1 0 -1.195386 3.158565 0.533296
3061 19 1 0 -0.683456 3.360069 -1.213936
3062 20 6 0 -4.227281 3.747194 -1.970914
3063 21 1 0 -3.884947 4.718294 -2.353158
3064 22 1 0 -4.798616 3.245132 -2.766404
3065 23 1 0 -4.918564 3.930083 -1.134283
3066 24 8 0 2.201520 -0.225675 2.548607
3067 25 8 0 -0.450922 -0.896657 3.302861
3068 26 8 0 -1.765639 -2.661145 1.521801
3069 27 8 0 -1.021576 -2.720669 -1.186046
3070 28 8 0 1.498560 -1.829550 -2.001288
3071 29 8 0 2.917466 -0.251633 -0.161313
3072 30 6 0 -2.382769 -2.186695 2.714638
3073 31 1 0 -2.941407 -1.264794 2.509974
3074 32 1 0 -3.084941 -2.940983 3.101021
3075 33 6 0 -1.314478 -1.937079 3.750841
3076 34 1 0 -0.730218 -2.853433 3.921959
3077 35 1 0 -1.794085 -1.648961 4.698444
3078 36 6 0 0.573097 -0.611020 4.249348
3079 37 1 0 0.133453 -0.188548 5.165538
3080 38 1 0 1.104314 -1.537232 4.513829
3081 39 6 0 1.545467 0.379947 3.656659
3082 40 1 0 2.279367 0.660264 4.426717
3083 41 1 0 1.021034 1.292155 3.334306
3084 42 6 0 3.286816 0.559535 2.059215
3085 43 1 0 2.938730 1.557629 1.771970
3086 44 1 0 4.053761 0.667730 2.841245
3087 45 6 0 3.897808 -0.126807 0.861896
3088 46 1 0 4.277651 -1.123406 1.133417
3089 47 1 0 4.738191 0.485118 0.505267
3090 48 6 0 3.477096 -0.651559 -1.404005
3091 49 1 0 4.202563 0.100667 -1.747635
3092 50 1 0 4.000551 -1.612813 -1.290597
3093 51 6 0 2.368546 -0.784290 -2.420733
3094 52 1 0 2.805789 -1.021034 -3.402507
3095 53 1 0 1.808545 0.157657 -2.506833
3096 54 6 0 0.467223 -2.105004 -2.941473
3097 55 1 0 -0.124927 -1.197951 -3.128685
3098 56 1 0 0.900723 -2.441469 -3.895511
3099 57 6 0 -0.415154 -3.195691 -2.380664
3100 58 1 0 0.175228 -4.099794 -2.169637
3101 59 1 0 -1.187496 -3.448048 -3.122520
3102 60 6 0 -1.997660 -3.609371 -0.659922
3103 61 1 0 -2.736668 -3.860441 -1.435401
3104 62 1 0 -1.515844 -4.539287 -0.322522
3105 63 6 0 -2.709359 -2.935258 0.489814
3106 64 1 0 -3.494594 -3.608847 0.864569
3107 65 1 0 -3.180901 -2.001470 0.154999
3108 66 8 0 3.171192 2.883380 -0.395719
3109 67 8 0 1.643404 2.774809 -2.063363
3110 68 6 0 2.708739 2.953812 -3.009514
3111 69 1 0 2.237872 2.896464 -3.991050
3112 70 1 0 3.183845 3.928834 -2.870187
3113 71 1 0 3.460787 2.168338 -2.900789
3114 ---------------------------------------------------------------------
3115 Rotational constants (GHZ): 0.1230054 0.1143637 0.0956689
3116 Standard basis: 6-31+G(d) (6D, 7F)
3117 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
3118 130 alpha electrons 130 beta electrons
3119 nuclear repulsion energy 4067.5728340987 Hartrees.
3120 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
3121 Integral buffers will be 131072 words long.
3122 Raffenetti 2 integral format.
3123 Two-electron integral symmetry is turned off.
3124 Nuclear repulsion after empirical dispersion term = 4067.4286883422 Hartrees.
3125 Force inversion solution in PCM.
3126 ------------------------------------------------------------------------------
3127 Polarizable Continuum Model (PCM)
3128 =================================
3129 Model : PCM.
3130 Atomic radii : UFF (Universal Force Field).
3131 Polarization charges : Total charges.
3132 Charge compensation : None.
3133 Solution method : Matrix inversion.
3134 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
3135 Cavity algorithm : GePol (No added spheres)
3136 Default sphere list used, NSphG= 71.
3137 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
3138 Smoothing algorithm: York/Karplus (Gamma=1.0000).
3139 Polarization charges: spherical gaussians, with
3140 point-specific exponents (IZeta= 3).
3141 Self-potential: point-specific (ISelfS= 7).
3142 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
3143 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
3144 Cavity 1st derivative terms included.
3145 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
3146 ------------------------------------------------------------------------------
3147 One-electron integrals computed using PRISM.
3148 NBasis= 664 RedAO= T EigKep= 3.57D-06 NBF= 664
3149 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
3150 Initial guess from the checkpoint file: "irc_s_forward.chk"
3151 B after Tr= -0.000122 -0.000084 -0.000005
3152 Rot= 1.000000 0.000004 -0.000006 0.000004 Ang= 0.00 deg.
3153 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
3154 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
3155 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
3156 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
3157 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
3158 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
3159 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
3160 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
3161 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
3162 Symmetry not used in FoFCou.
3163 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
3164 Requested convergence on MAX density matrix=1.00D-06.
3165 Requested convergence on energy=1.00D-06.
3166 No special actions if energy rises.
3167 Inv3: Mode=1 IEnd= 59594547.
3168 Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 4453.
3169 Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 4212 475.
3170 Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 4453.
3171 Iteration 1 A^-1*A deviation from orthogonality is 1.05D-14 for 4033 3988.
3172 Error on total polarization charges = 0.02661
3173 SCF Done: E(UB3LYP) = -2315.29626003 A.U. after 10 cycles
3174 NFock= 10 Conv=0.37D-08 -V/T= 2.0067
3175 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
3176 <L.S>= 0.00000000000
3177 Annihilation of the first spin contaminant:
3178 S**2 before annihilation -0.0000, after 0.0000
3179 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
3180 Range of M.O.s used for correlation: 1 664
3181 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
3182 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
3183
3184 **** Warning!!: The largest alpha MO coefficient is 0.88052075D+02
3185
3186
3187 **** Warning!!: The largest beta MO coefficient is 0.88052075D+02
3188
3189 Symmetrizing basis deriv contribution to polar:
3190 IMax=3 JMax=2 DiffMx= 0.00D+00
3191 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
3192 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
3193 -------------------------------------------------------------------
3194 Center Atomic Forces (Hartrees/Bohr)
3195 Number Number X Y Z
3196 -------------------------------------------------------------------
3197 1 6 0.000848787 0.000637789 -0.000030531
3198 2 6 0.000854190 0.001341350 0.000561154
3199 3 6 0.001266755 0.001525829 0.001232751
3200 4 19 -0.000741181 -0.000225741 -0.000269439
3201 5 6 -0.000609691 -0.000417770 -0.000276193
3202 6 14 -0.000214164 -0.001532684 -0.000828295
3203 7 6 -0.002330978 -0.001067928 -0.000424200
3204 8 8 0.000197004 -0.000583119 -0.000170636
3205 9 1 -0.000416974 -0.000189046 -0.000088332
3206 10 1 -0.000020759 0.000026967 0.000005392
3207 11 1 -0.000054536 0.000002403 -0.000028822
3208 12 1 -0.000060823 -0.000040955 -0.000011000
3209 13 1 -0.000016977 -0.000015556 -0.000045248
3210 14 1 -0.000264772 -0.000114960 -0.000044780
3211 15 1 -0.000170486 0.000068253 -0.000013946
3212 16 1 -0.000118469 -0.000104669 -0.000013330
3213 17 1 0.000095792 0.000101040 0.000028256
3214 18 1 0.000088770 0.000050674 0.000065519
3215 19 1 -0.000000761 0.000024030 -0.000036277
3216 20 6 0.000263825 -0.000117991 0.000173554
3217 21 1 0.000038136 -0.000012760 0.000020798
3218 22 1 0.000003991 0.000011028 0.000015759
3219 23 1 0.000035302 -0.000007289 0.000023692
3220 24 8 -0.000078882 0.000078706 -0.000068802
3221 25 8 0.000028588 -0.000007611 -0.000000277
3222 26 8 -0.000016046 -0.000058675 0.000028276
3223 27 8 0.000063123 -0.000088305 0.000102877
3224 28 8 -0.000003615 -0.000026234 0.000011432
3225 29 8 -0.000027815 0.000441488 -0.000060827
3226 30 6 -0.000002607 0.000006008 0.000005356
3227 31 1 0.000000431 -0.000000286 -0.000001004
3228 32 1 -0.000001195 0.000001556 0.000002338
3229 33 6 -0.000004144 0.000012912 0.000005550
3230 34 1 -0.000001091 0.000000506 0.000002117
3231 35 1 -0.000000503 0.000002536 -0.000000063
3232 36 6 0.000017979 -0.000028574 0.000003770
3233 37 1 0.000001768 -0.000004065 0.000001425
3234 38 1 0.000001669 -0.000002420 -0.000002012
3235 39 6 0.000026626 -0.000011230 0.000042502
3236 40 1 0.000005383 -0.000009064 0.000001982
3237 41 1 0.000004789 0.000003805 0.000009704
3238 42 6 0.000124130 -0.000112797 0.000126300
3239 43 1 0.000026924 0.000000636 0.000025173
3240 44 1 0.000008179 -0.000031550 0.000007874
3241 45 6 -0.000019952 -0.000031828 0.000004886
3242 46 1 -0.000018607 -0.000009288 -0.000010467
3243 47 1 0.000008744 -0.000012958 0.000008032
3244 48 6 -0.000035289 0.000019384 0.000032087
3245 49 1 0.000006096 -0.000010530 -0.000003963
3246 50 1 -0.000012782 -0.000000262 0.000016980
3247 51 6 0.000010590 -0.000049415 -0.000006887
3248 52 1 0.000004813 -0.000007645 0.000002698
3249 53 1 0.000000728 -0.000004393 -0.000007030
3250 54 6 -0.000077865 0.000068896 0.000053098
3251 55 1 -0.000005854 0.000005183 0.000015522
3252 56 1 -0.000010490 0.000013319 -0.000000983
3253 57 6 -0.000025357 0.000009939 0.000011431
3254 58 1 -0.000001096 -0.000000311 -0.000005974
3255 59 1 -0.000004936 0.000004954 0.000002609
3256 60 6 -0.000047012 -0.000005740 0.000007432
3257 61 1 -0.000003731 0.000006779 -0.000001583
3258 62 1 -0.000009974 -0.000004660 -0.000001650
3259 63 6 -0.000023880 0.000024206 0.000006420
3260 64 1 -0.000004512 0.000003486 0.000000082
3261 65 1 0.000001929 0.000001904 0.000002925
3262 66 8 0.001045016 0.000305825 -0.000336502
3263 67 8 0.000408544 0.000409636 0.000408221
3264 68 6 -0.000002788 -0.000189850 -0.000227903
3265 69 1 -0.000028315 -0.000029577 0.000005915
3266 70 1 0.000012341 -0.000021277 -0.000049072
3267 71 1 -0.000012030 -0.000022016 -0.000015863
3268 -------------------------------------------------------------------
3269 Cartesian Forces: Max 0.002330978 RMS 0.000333634
3270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
3271 Pt 9 Step number 1 out of a maximum of 20
3272 Modified Bulirsch-Stoer Extrapolation Cycles:
3273 EPS = 0.000010000000000
3274 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 1.99D-05
3275 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 1.33D-05
3276 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 1.75D-07
3277 Maximum DWI energy std dev = 0.000000656 at pt 25
3278 Maximum DWI gradient std dev = 0.089588213 at pt 29
3279 CORRECTOR INTEGRATION CONVERGENCE:
3280 Recorrection delta-x convergence threshold: 0.010000
3281 Delta-x Convergence Met
3282 Point Number: 9 Path Number: 1
3283 CHANGE IN THE REACTION COORDINATE = 0.13732
3284 NET REACTION COORDINATE UP TO THIS POINT = 1.23497
3285 # OF POINTS ALONG THE PATH = 9
3286 # OF STEPS = 1
3287
3288 Calculating another point on the path.
3289 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
3290 Symmetry turned off by external request.
3291 Stoichiometry C19H41KO9Si
3292 Framework group C1[X(C19H41KO9Si)]
3293 Deg. of freedom 207
3294 Full point group C1 NOp 1
3295 Input orientation:
3296 ---------------------------------------------------------------------
3297 Center Atomic Atomic Coordinates (Angstroms)
3298 Number Number Type X Y Z
3299 ---------------------------------------------------------------------
3300 1 6 0 2.000004 2.817856 -0.750943
3301 2 6 0 0.862949 2.801463 0.162446
3302 3 6 0 -0.408245 3.072944 -0.205538
3303 4 19 0 0.218029 -0.762794 0.464036
3304 5 6 0 -3.311731 1.064688 0.975432
3305 6 14 0 -3.201716 1.376540 -0.929535
3306 7 6 0 -3.028801 -0.123581 -2.121643
3307 8 8 0 -3.089469 3.004729 -1.576874
3308 9 1 0 -1.606963 1.472402 -0.843434
3309 10 1 0 -4.780561 1.443843 -1.058102
3310 11 1 0 -4.140945 0.391538 1.234223
3311 12 1 0 -2.384125 0.682550 1.421015
3312 13 1 0 -3.525773 2.029752 1.460596
3313 14 1 0 -2.178952 -0.764083 -1.869214
3314 15 1 0 -3.935403 -0.741854 -2.189645
3315 16 1 0 -2.838000 0.291243 -3.123856
3316 17 1 0 1.117482 2.623520 1.202469
3317 18 1 0 -1.191194 3.161190 0.537460
3318 19 1 0 -0.681752 3.359067 -1.211228
3319 20 6 0 -4.226201 3.746796 -1.970271
3320 21 1 0 -3.883299 4.717906 -2.352145
3321 22 1 0 -4.798711 3.245915 -2.765719
3322 23 1 0 -4.916912 3.929811 -1.133143
3323 24 8 0 2.201263 -0.225452 2.548381
3324 25 8 0 -0.450842 -0.896692 3.302858
3325 26 8 0 -1.765702 -2.661348 1.521895
3326 27 8 0 -1.021407 -2.720960 -1.185721
3327 28 8 0 1.498532 -1.829637 -2.001249
3328 29 8 0 2.917350 -0.250220 -0.161518
3329 30 6 0 -2.382800 -2.186694 2.714672
3330 31 1 0 -2.941395 -1.264808 2.509892
3331 32 1 0 -3.084990 -2.940919 3.101159
3332 33 6 0 -1.314505 -1.937048 3.750863
3333 34 1 0 -0.730279 -2.853411 3.922059
3334 35 1 0 -1.794105 -1.648834 4.698438
3335 36 6 0 0.573156 -0.611149 4.249357
3336 37 1 0 0.133541 -0.188774 5.165608
3337 38 1 0 1.104401 -1.537375 4.513736
3338 39 6 0 1.545551 0.379893 3.656821
3339 40 1 0 2.279655 0.659802 4.426818
3340 41 1 0 1.021235 1.292309 3.334849
3341 42 6 0 3.287269 0.559069 2.059696
3342 43 1 0 2.940085 1.557739 1.773282
3343 44 1 0 4.054270 0.666150 2.841796
3344 45 6 0 3.897721 -0.126931 0.861915
3345 46 1 0 4.276654 -1.124020 1.132817
3346 47 1 0 4.738701 0.484448 0.505725
3347 48 6 0 3.476929 -0.651459 -1.403899
3348 49 1 0 4.202894 0.100112 -1.747927
3349 50 1 0 3.999875 -1.612865 -1.289641
3350 51 6 0 2.368552 -0.784511 -2.420758
3351 52 1 0 2.805990 -1.021418 -3.402404
3352 53 1 0 1.808499 0.157384 -2.507236
3353 54 6 0 0.466885 -2.104753 -2.941262
3354 55 1 0 -0.125349 -1.197638 -3.127898
3355 56 1 0 0.900154 -2.440823 -3.895541
3356 57 6 0 -0.415290 -3.195657 -2.380598
3357 58 1 0 0.175164 -4.099810 -2.169976
3358 59 1 0 -1.187789 -3.447794 -3.122360
3359 60 6 0 -1.997870 -3.609423 -0.659878
3360 61 1 0 -2.736865 -3.860103 -1.435487
3361 62 1 0 -1.516386 -4.539549 -0.322581
3362 63 6 0 -2.709488 -2.935215 0.489857
3363 64 1 0 -3.494807 -3.608725 0.864586
3364 65 1 0 -3.180862 -2.001341 0.155127
3365 66 8 0 3.174445 2.884455 -0.396735
3366 67 8 0 1.644729 2.776160 -2.062052
3367 68 6 0 2.708774 2.952982 -3.010478
3368 69 1 0 2.236130 2.894765 -3.991032
3369 70 1 0 3.184636 3.927824 -2.872848
3370 71 1 0 3.460197 2.166997 -2.901680
3371 ---------------------------------------------------------------------
3372 Rotational constants (GHZ): 0.1230013 0.1142884 0.0956279
3373 Standard basis: 6-31+G(d) (6D, 7F)
3374 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
3375 130 alpha electrons 130 beta electrons
3376 nuclear repulsion energy 4066.8829528687 Hartrees.
3377 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
3378 Integral buffers will be 131072 words long.
3379 Raffenetti 2 integral format.
3380 Two-electron integral symmetry is turned off.
3381 Nuclear repulsion after empirical dispersion term = 4066.7388776057 Hartrees.
3382 Force inversion solution in PCM.
3383 ------------------------------------------------------------------------------
3384 Polarizable Continuum Model (PCM)
3385 =================================
3386 Model : PCM.
3387 Atomic radii : UFF (Universal Force Field).
3388 Polarization charges : Total charges.
3389 Charge compensation : None.
3390 Solution method : Matrix inversion.
3391 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
3392 Cavity algorithm : GePol (No added spheres)
3393 Default sphere list used, NSphG= 71.
3394 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
3395 Smoothing algorithm: York/Karplus (Gamma=1.0000).
3396 Polarization charges: spherical gaussians, with
3397 point-specific exponents (IZeta= 3).
3398 Self-potential: point-specific (ISelfS= 7).
3399 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
3400 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
3401 Cavity 1st derivative terms included.
3402 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
3403 ------------------------------------------------------------------------------
3404 One-electron integrals computed using PRISM.
3405 NBasis= 664 RedAO= T EigKep= 3.57D-06 NBF= 664
3406 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
3407 Initial guess from the checkpoint file: "irc_s_forward.chk"
3408 B after Tr= -0.000115 -0.000072 0.000005
3409 Rot= 1.000000 0.000004 -0.000006 0.000001 Ang= 0.00 deg.
3410 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
3411 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
3412 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
3413 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
3414 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
3415 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
3416 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
3417 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
3418 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
3419 Symmetry not used in FoFCou.
3420 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
3421 Requested convergence on MAX density matrix=1.00D-06.
3422 Requested convergence on energy=1.00D-06.
3423 No special actions if energy rises.
3424 Inv3: Mode=1 IEnd= 59942700.
3425 Iteration 1 A*A^-1 deviation from unit magnitude is 1.23D-14 for 4466.
3426 Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3089 2338.
3427 Iteration 1 A^-1*A deviation from unit magnitude is 1.23D-14 for 4466.
3428 Iteration 1 A^-1*A deviation from orthogonality is 1.02D-14 for 3923 3885.
3429 Error on total polarization charges = 0.02664
3430 SCF Done: E(UB3LYP) = -2315.29644735 A.U. after 11 cycles
3431 NFock= 11 Conv=0.21D-08 -V/T= 2.0067
3432 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
3433 <L.S>= 0.00000000000
3434 Annihilation of the first spin contaminant:
3435 S**2 before annihilation -0.0000, after 0.0000
3436 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
3437 Range of M.O.s used for correlation: 1 664
3438 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
3439 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
3440
3441 **** Warning!!: The largest alpha MO coefficient is 0.85806614D+02
3442
3443
3444 **** Warning!!: The largest beta MO coefficient is 0.85806614D+02
3445
3446 Symmetrizing basis deriv contribution to polar:
3447 IMax=3 JMax=2 DiffMx= 0.00D+00
3448 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
3449 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
3450 -------------------------------------------------------------------
3451 Center Atomic Forces (Hartrees/Bohr)
3452 Number Number X Y Z
3453 -------------------------------------------------------------------
3454 1 6 0.000629496 0.000613702 0.000119063
3455 2 6 0.001341910 0.001320079 0.000629920
3456 3 6 0.000736655 0.001548318 0.000634276
3457 4 19 -0.000754523 -0.000231030 -0.000261895
3458 5 6 -0.000604046 -0.000447717 -0.000245254
3459 6 14 -0.001127471 -0.001609799 -0.000826950
3460 7 6 -0.002229860 -0.000978328 -0.000362062
3461 8 8 0.000251441 -0.000570139 -0.000210912
3462 9 1 0.000607650 -0.000079414 -0.000099495
3463 10 1 -0.000025636 0.000054682 0.000002088
3464 11 1 -0.000088673 -0.000011025 -0.000000087
3465 12 1 -0.000069658 -0.000066079 0.000020122
3466 13 1 -0.000037859 -0.000023390 -0.000042131
3467 14 1 -0.000211951 -0.000219069 -0.000028315
3468 15 1 -0.000335268 -0.000071387 -0.000061231
3469 16 1 -0.000165370 -0.000076483 -0.000085032
3470 17 1 0.000140427 0.000114527 0.000060338
3471 18 1 0.000063538 0.000061920 0.000151365
3472 19 1 0.000129616 0.000011342 0.000326451
3473 20 6 0.000257022 -0.000071635 0.000149685
3474 21 1 0.000027168 -0.000005322 0.000019009
3475 22 1 -0.000001727 0.000019712 0.000017610
3476 23 1 0.000032790 -0.000002683 0.000019910
3477 24 8 -0.000080212 0.000066946 -0.000064992
3478 25 8 0.000025505 -0.000007957 -0.000002276
3479 26 8 -0.000016946 -0.000057346 0.000028209
3480 27 8 0.000052980 -0.000075621 0.000100757
3481 28 8 -0.000011195 -0.000023070 0.000013662
3482 29 8 -0.000025582 0.000441658 -0.000065855
3483 30 6 -0.000003616 0.000001122 0.000011121
3484 31 1 0.000000718 0.000000766 -0.000002189
3485 32 1 -0.000000952 0.000002822 0.000002306
3486 33 6 -0.000002174 0.000010977 0.000006331
3487 34 1 -0.000001575 0.000000907 0.000002184
3488 35 1 -0.000000271 0.000003348 -0.000000489
3489 36 6 0.000020743 -0.000027088 0.000005119
3490 37 1 0.000001699 -0.000004635 0.000001451
3491 38 1 0.000001622 -0.000003057 -0.000001460
3492 39 6 0.000023641 -0.000011152 0.000036382
3493 40 1 0.000006516 -0.000009714 0.000002706
3494 41 1 0.000004544 0.000003548 0.000011820
3495 42 6 0.000111689 -0.000100555 0.000112184
3496 43 1 0.000030485 0.000003586 0.000028496
3497 44 1 0.000013440 -0.000037486 0.000014701
3498 45 6 -0.000020268 -0.000024060 0.000003978
3499 46 1 -0.000021918 -0.000014321 -0.000012597
3500 47 1 0.000010657 -0.000014867 0.000010875
3501 48 6 -0.000036885 0.000033128 0.000032278
3502 49 1 0.000007430 -0.000013516 -0.000006550
3503 50 1 -0.000015194 -0.000002924 0.000020823
3504 51 6 0.000009518 -0.000043104 -0.000005966
3505 52 1 0.000004516 -0.000009196 0.000001866
3506 53 1 0.000000153 -0.000004305 -0.000009283
3507 54 6 -0.000071061 0.000062484 0.000055134
3508 55 1 -0.000010555 0.000008967 0.000016590
3509 56 1 -0.000012601 0.000015081 -0.000000575
3510 57 6 -0.000028323 0.000012521 0.000012806
3511 58 1 -0.000001782 0.000000367 -0.000008133
3512 59 1 -0.000006415 0.000006396 0.000003956
3513 60 6 -0.000049251 -0.000009105 0.000011521
3514 61 1 -0.000003114 0.000008789 -0.000002266
3515 62 1 -0.000011739 -0.000004459 -0.000001436
3516 63 6 -0.000026097 0.000010238 0.000012401
3517 64 1 -0.000004816 0.000005001 -0.000000709
3518 65 1 0.000001095 0.000005774 0.000000581
3519 66 8 0.001181524 0.000356449 -0.000300567
3520 67 8 0.000419065 0.000436493 0.000294221
3521 68 6 -0.000003886 -0.000199006 -0.000213433
3522 69 1 -0.000036116 -0.000033974 -0.000001835
3523 70 1 0.000018076 -0.000019758 -0.000058513
3524 71 1 -0.000008748 -0.000027874 -0.000021804
3525 -------------------------------------------------------------------
3526 Cartesian Forces: Max 0.002229860 RMS 0.000334609
3527 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
3528 Pt 10 Step number 1 out of a maximum of 20
3529 Modified Bulirsch-Stoer Extrapolation Cycles:
3530 EPS = 0.000010000000000
3531 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 9.41D-05
3532 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 6.28D-05
3533 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 3.16D-07
3534 Maximum DWI energy std dev = 0.000001785 at pt 24
3535 Maximum DWI gradient std dev = 0.165908815 at pt 29
3536 CORRECTOR INTEGRATION CONVERGENCE:
3537 Recorrection delta-x convergence threshold: 0.010000
3538 Delta-x Convergence NOT Met
3539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
3540 Symmetry turned off by external request.
3541 Stoichiometry C19H41KO9Si
3542 Framework group C1[X(C19H41KO9Si)]
3543 Deg. of freedom 207
3544 Full point group C1 NOp 1
3545 Input orientation:
3546 ---------------------------------------------------------------------
3547 Center Atomic Atomic Coordinates (Angstroms)
3548 Number Number Type X Y Z
3549 ---------------------------------------------------------------------
3550 1 6 0 1.999902 2.817912 -0.750692
3551 2 6 0 0.863322 2.801538 0.162479
3552 3 6 0 -0.408700 3.072255 -0.205781
3553 4 19 0 0.218053 -0.762785 0.464046
3554 5 6 0 -3.311616 1.064785 0.975355
3555 6 14 0 -3.202217 1.376550 -0.929595
3556 7 6 0 -3.028908 -0.123570 -2.121670
3557 8 8 0 -3.089324 3.004591 -1.576796
3558 9 1 0 -1.601593 1.473443 -0.843684
3559 10 1 0 -4.780571 1.444021 -1.057990
3560 11 1 0 -4.141146 0.391817 1.233826
3561 12 1 0 -2.384377 0.682305 1.421330
3562 13 1 0 -3.525797 2.029807 1.460476
3563 14 1 0 -2.179847 -0.765206 -1.869152
3564 15 1 0 -3.936279 -0.741225 -2.190134
3565 16 1 0 -2.837920 0.291134 -3.123972
3566 17 1 0 1.117940 2.623693 1.202542
3567 18 1 0 -1.191015 3.161283 0.537927
3568 19 1 0 -0.681389 3.360702 -1.210439
3569 20 6 0 -4.226170 3.746786 -1.970235
3570 21 1 0 -3.883187 4.717851 -2.352087
3571 22 1 0 -4.798666 3.245914 -2.765658
3572 23 1 0 -4.916802 3.929815 -1.133074
3573 24 8 0 2.201264 -0.225448 2.548387
3574 25 8 0 -0.450838 -0.896687 3.302859
3575 26 8 0 -1.765698 -2.661338 1.521894
3576 27 8 0 -1.021401 -2.720944 -1.185719
3577 28 8 0 1.498533 -1.829634 -2.001248
3578 29 8 0 2.917365 -0.250215 -0.161518
3579 30 6 0 -2.382791 -2.186686 2.714674
3580 31 1 0 -2.941384 -1.264795 2.509893
3581 32 1 0 -3.084998 -2.940892 3.101158
3582 33 6 0 -1.314497 -1.937036 3.750866
3583 34 1 0 -0.730284 -2.853404 3.922070
3584 35 1 0 -1.794105 -1.648816 4.698435
3585 36 6 0 0.573170 -0.611144 4.249362
3586 37 1 0 0.133548 -0.188781 5.165614
3587 38 1 0 1.104406 -1.537378 4.513734
3588 39 6 0 1.545565 0.379897 3.656823
3589 40 1 0 2.279678 0.659773 4.426832
3590 41 1 0 1.021265 1.292330 3.334881
3591 42 6 0 3.287297 0.559071 2.059710
3592 43 1 0 2.940193 1.557775 1.773355
3593 44 1 0 4.054319 0.665989 2.841832
3594 45 6 0 3.897721 -0.126930 0.861913
3595 46 1 0 4.276599 -1.124055 1.132802
3596 47 1 0 4.738735 0.484412 0.505754
3597 48 6 0 3.476934 -0.651452 -1.403882
3598 49 1 0 4.202928 0.100074 -1.747936
3599 50 1 0 3.999832 -1.612891 -1.289594
3600 51 6 0 2.368570 -0.784498 -2.420758
3601 52 1 0 2.806019 -1.021458 -3.402389
3602 53 1 0 1.808529 0.157397 -2.507261
3603 54 6 0 0.466892 -2.104734 -2.941250
3604 55 1 0 -0.125364 -1.197612 -3.127843
3605 56 1 0 0.900125 -2.440761 -3.895558
3606 57 6 0 -0.415282 -3.195648 -2.380605
3607 58 1 0 0.175158 -4.099808 -2.169998
3608 59 1 0 -1.187803 -3.447764 -3.122351
3609 60 6 0 -1.997870 -3.609411 -0.659878
3610 61 1 0 -2.736866 -3.860059 -1.435497
3611 62 1 0 -1.516415 -4.539550 -0.322590
3612 63 6 0 -2.709479 -2.935199 0.489858
3613 64 1 0 -3.494832 -3.608672 0.864574
3614 65 1 0 -3.180835 -2.001310 0.155119
3615 66 8 0 3.174625 2.884451 -0.396752
3616 67 8 0 1.644727 2.776171 -2.062136
3617 68 6 0 2.708751 2.952975 -3.010463
3618 69 1 0 2.236090 2.894719 -3.991038
3619 70 1 0 3.184705 3.927810 -2.873006
3620 71 1 0 3.460202 2.166977 -2.901768
3621 ---------------------------------------------------------------------
3622 Rotational constants (GHZ): 0.1230016 0.1142873 0.0956266
3623 Standard basis: 6-31+G(d) (6D, 7F)
3624 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
3625 130 alpha electrons 130 beta electrons
3626 nuclear repulsion energy 4066.8498089826 Hartrees.
3627 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
3628 Integral buffers will be 131072 words long.
3629 Raffenetti 2 integral format.
3630 Two-electron integral symmetry is turned off.
3631 Nuclear repulsion after empirical dispersion term = 4066.7057344555 Hartrees.
3632 Force inversion solution in PCM.
3633 ------------------------------------------------------------------------------
3634 Polarizable Continuum Model (PCM)
3635 =================================
3636 Model : PCM.
3637 Atomic radii : UFF (Universal Force Field).
3638 Polarization charges : Total charges.
3639 Charge compensation : None.
3640 Solution method : Matrix inversion.
3641 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
3642 Cavity algorithm : GePol (No added spheres)
3643 Default sphere list used, NSphG= 71.
3644 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
3645 Smoothing algorithm: York/Karplus (Gamma=1.0000).
3646 Polarization charges: spherical gaussians, with
3647 point-specific exponents (IZeta= 3).
3648 Self-potential: point-specific (ISelfS= 7).
3649 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
3650 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
3651 Cavity 1st derivative terms included.
3652 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
3653 ------------------------------------------------------------------------------
3654 One-electron integrals computed using PRISM.
3655 NBasis= 664 RedAO= T EigKep= 3.57D-06 NBF= 664
3656 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
3657 Initial guess from the checkpoint file: "irc_s_forward.chk"
3658 B after Tr= 0.000005 -0.000001 0.000000
3659 Rot= 1.000000 -0.000000 -0.000000 0.000002 Ang= -0.00 deg.
3660 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
3661 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
3662 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
3663 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
3664 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
3665 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
3666 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
3667 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
3668 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
3669 Symmetry not used in FoFCou.
3670 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
3671 Requested convergence on MAX density matrix=1.00D-06.
3672 Requested convergence on energy=1.00D-06.
3673 No special actions if energy rises.
3674 Inv3: Mode=1 IEnd= 59915883.
3675 Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 4469.
3676 Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 4204 447.
3677 Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 4469.
3678 Iteration 1 A^-1*A deviation from orthogonality is 2.35D-14 for 3929 3884.
3679 Error on total polarization charges = 0.02663
3680 SCF Done: E(UB3LYP) = -2315.29645034 A.U. after 10 cycles
3681 NFock= 10 Conv=0.18D-08 -V/T= 2.0067
3682 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
3683 <L.S>= 0.00000000000
3684 Annihilation of the first spin contaminant:
3685 S**2 before annihilation -0.0000, after -0.0000
3686 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
3687 Range of M.O.s used for correlation: 1 664
3688 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
3689 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
3690
3691 **** Warning!!: The largest alpha MO coefficient is 0.85984406D+02
3692
3693
3694 **** Warning!!: The largest beta MO coefficient is 0.85984406D+02
3695
3696 Symmetrizing basis deriv contribution to polar:
3697 IMax=3 JMax=2 DiffMx= 0.00D+00
3698 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
3699 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
3700 -------------------------------------------------------------------
3701 Center Atomic Forces (Hartrees/Bohr)
3702 Number Number X Y Z
3703 -------------------------------------------------------------------
3704 1 6 0.000825350 0.000648766 0.000029264
3705 2 6 0.000910681 0.001368020 0.000569639
3706 3 6 0.001198984 0.001385364 0.001166197
3707 4 19 -0.000743966 -0.000209531 -0.000268834
3708 5 6 -0.000567366 -0.000435044 -0.000292665
3709 6 14 -0.000452952 -0.001509472 -0.000826915
3710 7 6 -0.002305795 -0.001035042 -0.000397319
3711 8 8 0.000263923 -0.000638706 -0.000180836
3712 9 1 -0.000277822 -0.000152584 -0.000084560
3713 10 1 -0.000024707 0.000029981 0.000006553
3714 11 1 -0.000056670 0.000000843 -0.000035678
3715 12 1 -0.000058988 -0.000046090 -0.000000706
3716 13 1 -0.000021503 -0.000015120 -0.000040999
3717 14 1 -0.000231364 -0.000137426 -0.000044928
3718 15 1 -0.000189685 0.000052565 -0.000005731
3719 16 1 -0.000130941 -0.000096597 -0.000024074
3720 17 1 0.000100279 0.000104055 0.000027297
3721 18 1 0.000078966 0.000048929 0.000069690
3722 19 1 -0.000001926 0.000049977 -0.000033164
3723 20 6 0.000291704 -0.000105901 0.000177855
3724 21 1 0.000038779 -0.000010858 0.000020767
3725 22 1 0.000002578 0.000012053 0.000013232
3726 23 1 0.000035632 -0.000004960 0.000024196
3727 24 8 -0.000081575 0.000071832 -0.000068096
3728 25 8 0.000024393 -0.000007620 -0.000000401
3729 26 8 -0.000020022 -0.000058729 0.000029922
3730 27 8 0.000047439 -0.000077801 0.000100302
3731 28 8 -0.000007933 -0.000024517 0.000012672
3732 29 8 -0.000026669 0.000443356 -0.000064361
3733 30 6 -0.000002890 0.000001890 0.000009285
3734 31 1 0.000000336 -0.000000421 -0.000000655
3735 32 1 -0.000001194 0.000001392 0.000002502
3736 33 6 -0.000002786 0.000012247 0.000006932
3737 34 1 -0.000000969 0.000000438 0.000002181
3738 35 1 -0.000000429 0.000002480 -0.000000007
3739 36 6 0.000018621 -0.000028265 0.000002967
3740 37 1 0.000001745 -0.000003986 0.000001455
3741 38 1 0.000001558 -0.000002336 -0.000002089
3742 39 6 0.000026556 -0.000012026 0.000038933
3743 40 1 0.000005316 -0.000009081 0.000001921
3744 41 1 0.000004764 0.000003582 0.000009671
3745 42 6 0.000121517 -0.000112051 0.000122153
3746 43 1 0.000026061 0.000003158 0.000024398
3747 44 1 0.000008827 -0.000032302 0.000008336
3748 45 6 -0.000024095 -0.000033079 0.000002898
3749 46 1 -0.000018980 -0.000010351 -0.000009627
3750 47 1 0.000009759 -0.000012845 0.000008169
3751 48 6 -0.000037412 0.000023907 0.000033180
3752 49 1 0.000006875 -0.000010162 -0.000004504
3753 50 1 -0.000012911 -0.000001294 0.000016713
3754 51 6 0.000008853 -0.000043915 -0.000006249
3755 52 1 0.000004681 -0.000007729 0.000002724
3756 53 1 0.000000423 -0.000003845 -0.000007300
3757 54 6 -0.000079355 0.000073353 0.000056765
3758 55 1 -0.000006473 0.000005269 0.000015962
3759 56 1 -0.000010376 0.000013332 -0.000001587
3760 57 6 -0.000029739 0.000014480 0.000011409
3761 58 1 -0.000001575 -0.000000401 -0.000005686
3762 59 1 -0.000005128 0.000005298 0.000002430
3763 60 6 -0.000050252 -0.000007026 0.000008922
3764 61 1 -0.000003874 0.000006634 -0.000001460
3765 62 1 -0.000009453 -0.000004657 -0.000001749
3766 63 6 -0.000026683 0.000015018 0.000012382
3767 64 1 -0.000004472 0.000002950 0.000000390
3768 65 1 0.000001590 0.000001643 0.000002602
3769 66 8 0.001093429 0.000340252 -0.000336799
3770 67 8 0.000399718 0.000440684 0.000381258
3771 68 6 -0.000005871 -0.000208251 -0.000223129
3772 69 1 -0.000028341 -0.000031178 0.000002961
3773 70 1 0.000015629 -0.000019450 -0.000050676
3774 71 1 -0.000011826 -0.000023100 -0.000016300
3775 -------------------------------------------------------------------
3776 Cartesian Forces: Max 0.002305795 RMS 0.000329402
3777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
3778 Error in corrector energy = -0.0000028440
3779 Magnitude of corrector gradient = 0.0048763615
3780 Magnitude of analytic gradient = 0.0048074708
3781 Magnitude of difference = 0.0007383589
3782 Angle between gradients (degrees)= 8.7077
3783 Pt 10 Step number 2 out of a maximum of 20
3784 Modified Bulirsch-Stoer Extrapolation Cycles:
3785 EPS = 0.000010000000000
3786 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 2.75D-05
3787 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 1.83D-05
3788 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 1.41D-07
3789 Maximum DWI energy std dev = 0.000001275 at pt 28
3790 Maximum DWI gradient std dev = 0.077006938 at pt 29
3791 CORRECTOR INTEGRATION CONVERGENCE:
3792 Recorrection delta-x convergence threshold: 0.010000
3793 Delta-x Convergence Met
3794 Point Number: 10 Path Number: 1
3795 CHANGE IN THE REACTION COORDINATE = 0.13736
3796 NET REACTION COORDINATE UP TO THIS POINT = 1.37233
3797 # OF POINTS ALONG THE PATH = 10
3798 # OF STEPS = 2
3799
3800 Calculating another point on the path.
3801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
3802 Symmetry turned off by external request.
3803 Stoichiometry C19H41KO9Si
3804 Framework group C1[X(C19H41KO9Si)]
3805 Deg. of freedom 207
3806 Full point group C1 NOp 1
3807 Input orientation:
3808 ---------------------------------------------------------------------
3809 Center Atomic Atomic Coordinates (Angstroms)
3810 Number Number Type X Y Z
3811 ---------------------------------------------------------------------
3812 1 6 0 2.003361 2.820781 -0.750493
3813 2 6 0 0.867772 2.807486 0.165053
3814 3 6 0 -0.403980 3.078601 -0.201348
3815 4 19 0 0.217057 -0.763047 0.463685
3816 5 6 0 -3.314080 1.062834 0.974131
3817 6 14 0 -3.203389 1.373704 -0.931116
3818 7 6 0 -3.038635 -0.127925 -2.123337
3819 8 8 0 -3.088457 3.002570 -1.577483
3820 9 1 0 -1.603064 1.465697 -0.848317
3821 10 1 0 -4.782258 1.446098 -1.057786
3822 11 1 0 -4.144813 0.391344 1.232731
3823 12 1 0 -2.387745 0.679477 1.421305
3824 13 1 0 -3.527332 2.028657 1.458112
3825 14 1 0 -2.192261 -0.773600 -1.871610
3826 15 1 0 -3.949189 -0.741086 -2.191184
3827 16 1 0 -2.846488 0.285768 -3.125874
3828 17 1 0 1.124243 2.629868 1.204707
3829 18 1 0 -1.186589 3.163698 0.542655
3830 19 1 0 -0.679249 3.362215 -1.206641
3831 20 6 0 -4.224826 3.746379 -1.969507
3832 21 1 0 -3.881055 4.717370 -2.350909
3833 22 1 0 -4.798550 3.246803 -2.764873
3834 23 1 0 -4.914716 3.929577 -1.131762
3835 24 8 0 2.201019 -0.225213 2.548177
3836 25 8 0 -0.450746 -0.896697 3.302858
3837 26 8 0 -1.765746 -2.661515 1.521990
3838 27 8 0 -1.021238 -2.721163 -1.185399
3839 28 8 0 1.498531 -1.829681 -2.001195
3840 29 8 0 2.917298 -0.248740 -0.161720
3841 30 6 0 -2.382792 -2.186671 2.714720
3842 31 1 0 -2.941350 -1.264794 2.509828
3843 32 1 0 -3.085036 -2.940794 3.101303
3844 33 6 0 -1.314494 -1.936978 3.750895
3845 34 1 0 -0.730327 -2.853359 3.922188
3846 35 1 0 -1.794109 -1.648657 4.698430
3847 36 6 0 0.573260 -0.611251 4.249380
3848 37 1 0 0.133658 -0.189003 5.165697
3849 38 1 0 1.104509 -1.537513 4.513635
3850 39 6 0 1.545682 0.379860 3.656990
3851 40 1 0 2.280009 0.659280 4.426957
3852 41 1 0 1.021526 1.292529 3.335470
3853 42 6 0 3.287805 0.558623 2.060223
3854 43 1 0 2.941717 1.557960 1.774790
3855 44 1 0 4.054913 0.664175 2.842450
3856 45 6 0 3.897645 -0.127036 0.861942
3857 46 1 0 4.275507 -1.124713 1.132199
3858 47 1 0 4.739332 0.483691 0.506287
3859 48 6 0 3.476799 -0.651301 -1.403736
3860 49 1 0 4.203349 0.099493 -1.748230
3861 50 1 0 3.999103 -1.612949 -1.288553
3862 51 6 0 2.368628 -0.784656 -2.420770
3863 52 1 0 2.806294 -1.021865 -3.402246
3864 53 1 0 1.808552 0.157186 -2.507689
3865 54 6 0 0.466590 -2.104408 -2.941005
3866 55 1 0 -0.125779 -1.197212 -3.126954
3867 56 1 0 0.899535 -2.439972 -3.895603
3868 57 6 0 -0.415390 -3.195554 -2.380547
3869 58 1 0 0.175094 -4.099777 -2.170350
3870 59 1 0 -1.188085 -3.447422 -3.122192
3871 60 6 0 -1.998062 -3.609430 -0.659837
3872 61 1 0 -2.737051 -3.859655 -1.435594
3873 62 1 0 -1.516949 -4.539788 -0.322679
3874 63 6 0 -2.709581 -2.935142 0.489913
3875 64 1 0 -3.495057 -3.608496 0.864584
3876 65 1 0 -3.180758 -2.001154 0.155245
3877 66 8 0 3.178327 2.885663 -0.397805
3878 67 8 0 1.646094 2.777688 -2.060898
3879 68 6 0 2.708789 2.952105 -3.011384
3880 69 1 0 2.234329 2.892878 -3.991011
3881 70 1 0 3.185737 3.926728 -2.875990
3882 71 1 0 3.459611 2.165536 -2.902728
3883 ---------------------------------------------------------------------
3884 Rotational constants (GHZ): 0.1230000 0.1142096 0.0955832
3885 Standard basis: 6-31+G(d) (6D, 7F)
3886 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
3887 130 alpha electrons 130 beta electrons
3888 nuclear repulsion energy 4066.1145033445 Hartrees.
3889 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
3890 Integral buffers will be 131072 words long.
3891 Raffenetti 2 integral format.
3892 Two-electron integral symmetry is turned off.
3893 Nuclear repulsion after empirical dispersion term = 4065.9704999169 Hartrees.
3894 Force inversion solution in PCM.
3895 ------------------------------------------------------------------------------
3896 Polarizable Continuum Model (PCM)
3897 =================================
3898 Model : PCM.
3899 Atomic radii : UFF (Universal Force Field).
3900 Polarization charges : Total charges.
3901 Charge compensation : None.
3902 Solution method : Matrix inversion.
3903 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
3904 Cavity algorithm : GePol (No added spheres)
3905 Default sphere list used, NSphG= 71.
3906 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
3907 Smoothing algorithm: York/Karplus (Gamma=1.0000).
3908 Polarization charges: spherical gaussians, with
3909 point-specific exponents (IZeta= 3).
3910 Self-potential: point-specific (ISelfS= 7).
3911 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
3912 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
3913 Cavity 1st derivative terms included.
3914 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
3915 ------------------------------------------------------------------------------
3916 One-electron integrals computed using PRISM.
3917 NBasis= 664 RedAO= T EigKep= 3.57D-06 NBF= 664
3918 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
3919 Initial guess from the checkpoint file: "irc_s_forward.chk"
3920 B after Tr= -0.000060 -0.000037 0.000012
3921 Rot= 1.000000 0.000003 -0.000005 0.000003 Ang= 0.00 deg.
3922 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
3923 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
3924 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
3925 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
3926 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
3927 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
3928 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
3929 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
3930 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
3931 Symmetry not used in FoFCou.
3932 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
3933 Requested convergence on MAX density matrix=1.00D-06.
3934 Requested convergence on energy=1.00D-06.
3935 No special actions if energy rises.
3936 Inv3: Mode=1 IEnd= 60291867.
3937 Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 4445.
3938 Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 4482 3102.
3939 Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 4445.
3940 Iteration 1 A^-1*A deviation from orthogonality is 2.16D-14 for 3935 3896.
3941 Error on total polarization charges = 0.02663
3942 SCF Done: E(UB3LYP) = -2315.29663638 A.U. after 10 cycles
3943 NFock= 10 Conv=0.41D-08 -V/T= 2.0067
3944 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
3945 <L.S>= 0.00000000000
3946 Annihilation of the first spin contaminant:
3947 S**2 before annihilation -0.0000, after 0.0000
3948 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
3949 Range of M.O.s used for correlation: 1 664
3950 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
3951 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
3952
3953 **** Warning!!: The largest alpha MO coefficient is 0.84129984D+02
3954
3955
3956 **** Warning!!: The largest beta MO coefficient is 0.84129984D+02
3957
3958 Symmetrizing basis deriv contribution to polar:
3959 IMax=3 JMax=2 DiffMx= 0.00D+00
3960 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
3961 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
3962 -------------------------------------------------------------------
3963 Center Atomic Forces (Hartrees/Bohr)
3964 Number Number X Y Z
3965 -------------------------------------------------------------------
3966 1 6 0.000861307 0.000678674 0.000010993
3967 2 6 0.000842919 0.001354462 0.000545581
3968 3 6 0.001222953 0.001252519 0.001213405
3969 4 19 -0.000735317 -0.000181206 -0.000269395
3970 5 6 -0.000545476 -0.000445624 -0.000312892
3971 6 14 -0.000371195 -0.001466765 -0.000821340
3972 7 6 -0.002305266 -0.001020147 -0.000361039
3973 8 8 0.000275565 -0.000677315 -0.000196753
3974 9 1 -0.000448206 -0.000159791 -0.000075008
3975 10 1 -0.000021244 0.000022959 0.000006612
3976 11 1 -0.000043372 -0.000000466 -0.000042019
3977 12 1 -0.000052777 -0.000039581 -0.000011487
3978 13 1 -0.000015206 -0.000015459 -0.000037645
3979 14 1 -0.000228385 -0.000104433 -0.000048239
3980 15 1 -0.000147574 0.000071237 0.000018894
3981 16 1 -0.000126853 -0.000091440 -0.000025664
3982 17 1 0.000086206 0.000105372 0.000019263
3983 18 1 0.000085950 0.000046164 0.000049335
3984 19 1 -0.000017252 0.000042575 -0.000085740
3985 20 6 0.000343063 -0.000112040 0.000188965
3986 21 1 0.000045669 -0.000012753 0.000022036
3987 22 1 0.000007997 0.000013882 0.000015207
3988 23 1 0.000040992 -0.000005309 0.000024901
3989 24 8 -0.000081699 0.000070250 -0.000070076
3990 25 8 0.000020906 -0.000006733 0.000000668
3991 26 8 -0.000023369 -0.000059802 0.000032874
3992 27 8 0.000029604 -0.000069045 0.000094760
3993 28 8 -0.000009485 -0.000020536 0.000014014
3994 29 8 -0.000026055 0.000443975 -0.000065855
3995 30 6 -0.000004055 -0.000001789 0.000012710
3996 31 1 -0.000000236 -0.000001124 0.000000233
3997 32 1 -0.000000914 0.000000530 0.000002862
3998 33 6 -0.000002691 0.000010805 0.000008681
3999 34 1 -0.000000573 0.000000384 0.000002142
4000 35 1 -0.000000308 0.000001985 0.000000327
4001 36 6 0.000017113 -0.000028167 0.000001066
4002 37 1 0.000001754 -0.000003747 0.000001356
4003 38 1 0.000001429 -0.000002114 -0.000002387
4004 39 6 0.000026572 -0.000013309 0.000037263
4005 40 1 0.000004811 -0.000008734 0.000001481
4006 41 1 0.000004741 0.000003163 0.000008486
4007 42 6 0.000119935 -0.000114940 0.000121732
4008 43 1 0.000024028 0.000000954 0.000022723
4009 44 1 0.000006689 -0.000030137 0.000005908
4010 45 6 -0.000026659 -0.000037291 0.000001927
4011 46 1 -0.000018641 -0.000008385 -0.000009009
4012 47 1 0.000008336 -0.000013158 0.000007407
4013 48 6 -0.000038082 0.000023764 0.000032060
4014 49 1 0.000005826 -0.000009618 -0.000003482
4015 50 1 -0.000012407 -0.000000093 0.000014935
4016 51 6 0.000006322 -0.000040528 -0.000005746
4017 52 1 0.000004130 -0.000006737 0.000002734
4018 53 1 0.000000602 -0.000003144 -0.000006076
4019 54 6 -0.000083661 0.000079014 0.000058389
4020 55 1 -0.000005745 0.000005215 0.000015805
4021 56 1 -0.000010150 0.000013247 -0.000001212
4022 57 6 -0.000035527 0.000019998 0.000012156
4023 58 1 -0.000001951 0.000000276 -0.000004551
4024 59 1 -0.000004692 0.000005065 0.000001832
4025 60 6 -0.000053189 -0.000007471 0.000009627
4026 61 1 -0.000004237 0.000005397 -0.000000761
4027 62 1 -0.000008167 -0.000004124 -0.000001966
4028 63 6 -0.000030207 0.000008493 0.000017098
4029 64 1 -0.000003915 0.000001284 0.000001198
4030 65 1 0.000000501 0.000000064 0.000003467
4031 66 8 0.001080648 0.000367004 -0.000345724
4032 67 8 0.000404604 0.000474456 0.000416024
4033 68 6 -0.000010483 -0.000221630 -0.000221437
4034 69 1 -0.000025369 -0.000031008 0.000007972
4035 70 1 0.000013469 -0.000024308 -0.000049411
4036 71 1 -0.000014051 -0.000023167 -0.000012198
4037 -------------------------------------------------------------------
4038 Cartesian Forces: Max 0.002305266 RMS 0.000327354
4039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
4040 Pt 11 Step number 1 out of a maximum of 20
4041 Modified Bulirsch-Stoer Extrapolation Cycles:
4042 EPS = 0.000010000000000
4043 PEZero: N= 2 I= 1 D= 7.15D-04 Err= 1.38D-05
4044 PEZero: N= 3 I= 2 D= 7.15D-04 Err= 9.15D-06
4045 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 2.37D-07
4046 Maximum DWI energy std dev = 0.000000371 at pt 32
4047 Maximum DWI gradient std dev = 0.114092621 at pt 29
4048 CORRECTOR INTEGRATION CONVERGENCE:
4049 Recorrection delta-x convergence threshold: 0.010000
4050 Delta-x Convergence Met
4051 Point Number: 11 Path Number: 1
4052 CHANGE IN THE REACTION COORDINATE = 0.13726
4053 NET REACTION COORDINATE UP TO THIS POINT = 1.50959
4054 # OF POINTS ALONG THE PATH = 11
4055 # OF STEPS = 1
4056
4057 Calculating another point on the path.
4058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
4059 Symmetry turned off by external request.
4060 Stoichiometry C19H41KO9Si
4061 Framework group C1[X(C19H41KO9Si)]
4062 Deg. of freedom 207
4063 Full point group C1 NOp 1
4064 Input orientation:
4065 ---------------------------------------------------------------------
4066 Center Atomic Atomic Coordinates (Angstroms)
4067 Number Number Type X Y Z
4068 ---------------------------------------------------------------------
4069 1 6 0 2.006970 2.823722 -0.750510
4070 2 6 0 0.871958 2.813399 0.167592
4071 3 6 0 -0.398866 3.085433 -0.196721
4072 4 19 0 0.215971 -0.763321 0.463299
4073 5 6 0 -3.316629 1.060656 0.972919
4074 6 14 0 -3.204160 1.370778 -0.932597
4075 7 6 0 -3.048315 -0.132256 -2.124857
4076 8 8 0 -3.087693 3.000502 -1.578333
4077 9 1 0 -1.609427 1.457322 -0.852511
4078 10 1 0 -4.783933 1.447891 -1.057704
4079 11 1 0 -4.148074 0.390284 1.231977
4080 12 1 0 -2.390703 0.676905 1.420750
4081 13 1 0 -3.528850 2.027239 1.455949
4082 14 1 0 -2.203345 -0.780225 -1.874216
4083 15 1 0 -3.960873 -0.742077 -2.191123
4084 16 1 0 -2.855665 0.280616 -3.127674
4085 17 1 0 1.130078 2.635934 1.206823
4086 18 1 0 -1.182271 3.166264 0.546950
4087 19 1 0 -0.677342 3.362095 -1.203557
4088 20 6 0 -4.223356 3.745969 -1.968783
4089 21 1 0 -3.878780 4.716905 -2.349720
4090 22 1 0 -4.798397 3.247802 -2.764125
4091 23 1 0 -4.912537 3.929354 -1.130460
4092 24 8 0 2.200743 -0.225015 2.547938
4093 25 8 0 -0.450689 -0.896733 3.302860
4094 26 8 0 -1.765842 -2.661733 1.522109
4095 27 8 0 -1.021187 -2.721399 -1.185086
4096 28 8 0 1.498467 -1.829751 -2.001145
4097 29 8 0 2.917177 -0.247260 -0.161955
4098 30 6 0 -2.382833 -2.186705 2.714797
4099 31 1 0 -2.941375 -1.264853 2.509810
4100 32 1 0 -3.085079 -2.940774 3.101493
4101 33 6 0 -1.314515 -1.936957 3.750937
4102 34 1 0 -0.730369 -2.853340 3.922301
4103 35 1 0 -1.794116 -1.648549 4.698451
4104 36 6 0 0.573320 -0.611382 4.249382
4105 37 1 0 0.133753 -0.189230 5.165763
4106 38 1 0 1.104589 -1.537664 4.513528
4107 39 6 0 1.545763 0.379794 3.657128
4108 40 1 0 2.280295 0.658811 4.427035
4109 41 1 0 1.021729 1.292670 3.335980
4110 42 6 0 3.288242 0.558141 2.060685
4111 43 1 0 2.943047 1.558040 1.776058
4112 44 1 0 4.055405 0.662555 2.842987
4113 45 6 0 3.897527 -0.127175 0.861942
4114 46 1 0 4.274432 -1.125366 1.131575
4115 47 1 0 4.739846 0.482976 0.506761
4116 48 6 0 3.476606 -0.651170 -1.403634
4117 49 1 0 4.203669 0.098939 -1.748551
4118 50 1 0 3.998378 -1.612988 -1.287600
4119 51 6 0 2.368604 -0.784843 -2.420791
4120 52 1 0 2.806449 -1.022234 -3.402142
4121 53 1 0 1.808487 0.156953 -2.508069
4122 54 6 0 0.466206 -2.104114 -2.940763
4123 55 1 0 -0.126234 -1.196842 -3.126126
4124 56 1 0 0.898897 -2.439273 -3.895618
4125 57 6 0 -0.415588 -3.195476 -2.380470
4126 58 1 0 0.174967 -4.099740 -2.170641
4127 59 1 0 -1.188411 -3.447143 -3.122043
4128 60 6 0 -1.998312 -3.609495 -0.659771
4129 61 1 0 -2.737297 -3.859374 -1.435635
4130 62 1 0 -1.517456 -4.540031 -0.322738
4131 63 6 0 -2.709749 -2.935162 0.490009
4132 64 1 0 -3.495280 -3.608464 0.864664
4133 65 1 0 -3.180806 -2.001108 0.155429
4134 66 8 0 3.181956 2.887008 -0.398908
4135 67 8 0 1.647474 2.779326 -2.059529
4136 68 6 0 2.708803 2.951149 -3.012322
4137 69 1 0 2.232549 2.890971 -3.990958
4138 70 1 0 3.186744 3.925526 -2.878913
4139 71 1 0 3.458911 2.163982 -2.903525
4140 ---------------------------------------------------------------------
4141 Rotational constants (GHZ): 0.1230001 0.1141326 0.0955407
4142 Standard basis: 6-31+G(d) (6D, 7F)
4143 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
4144 130 alpha electrons 130 beta electrons
4145 nuclear repulsion energy 4065.4200255874 Hartrees.
4146 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
4147 Integral buffers will be 131072 words long.
4148 Raffenetti 2 integral format.
4149 Two-electron integral symmetry is turned off.
4150 Nuclear repulsion after empirical dispersion term = 4065.2760917940 Hartrees.
4151 Force inversion solution in PCM.
4152 ------------------------------------------------------------------------------
4153 Polarizable Continuum Model (PCM)
4154 =================================
4155 Model : PCM.
4156 Atomic radii : UFF (Universal Force Field).
4157 Polarization charges : Total charges.
4158 Charge compensation : None.
4159 Solution method : Matrix inversion.
4160 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
4161 Cavity algorithm : GePol (No added spheres)
4162 Default sphere list used, NSphG= 71.
4163 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
4164 Smoothing algorithm: York/Karplus (Gamma=1.0000).
4165 Polarization charges: spherical gaussians, with
4166 point-specific exponents (IZeta= 3).
4167 Self-potential: point-specific (ISelfS= 7).
4168 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
4169 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
4170 Cavity 1st derivative terms included.
4171 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
4172 ------------------------------------------------------------------------------
4173 One-electron integrals computed using PRISM.
4174 NBasis= 664 RedAO= T EigKep= 3.57D-06 NBF= 664
4175 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
4176 Initial guess from the checkpoint file: "irc_s_forward.chk"
4177 B after Tr= -0.000104 -0.000074 0.000007
4178 Rot= 1.000000 0.000004 -0.000007 0.000003 Ang= 0.00 deg.
4179 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
4180 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
4181 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
4182 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
4183 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
4184 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
4185 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
4186 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
4187 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
4188 Symmetry not used in FoFCou.
4189 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
4190 Requested convergence on MAX density matrix=1.00D-06.
4191 Requested convergence on energy=1.00D-06.
4192 No special actions if energy rises.
4193 Inv3: Mode=1 IEnd= 60318768.
4194 Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 4478.
4195 Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3654 50.
4196 Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 4478.
4197 Iteration 1 A^-1*A deviation from orthogonality is 1.95D-14 for 4034 4012.
4198 Error on total polarization charges = 0.02665
4199 SCF Done: E(UB3LYP) = -2315.29682046 A.U. after 11 cycles
4200 NFock= 11 Conv=0.16D-08 -V/T= 2.0067
4201 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
4202 <L.S>= 0.00000000000
4203 Annihilation of the first spin contaminant:
4204 S**2 before annihilation -0.0000, after -0.0000
4205 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
4206 Range of M.O.s used for correlation: 1 664
4207 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
4208 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
4209
4210 **** Warning!!: The largest alpha MO coefficient is 0.82229817D+02
4211
4212
4213 **** Warning!!: The largest beta MO coefficient is 0.82229817D+02
4214
4215 Symmetrizing basis deriv contribution to polar:
4216 IMax=3 JMax=2 DiffMx= 0.00D+00
4217 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
4218 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
4219 -------------------------------------------------------------------
4220 Center Atomic Forces (Hartrees/Bohr)
4221 Number Number X Y Z
4222 -------------------------------------------------------------------
4223 1 6 0.000691172 0.000660922 0.000114867
4224 2 6 0.001175059 0.001287168 0.000579603
4225 3 6 0.000802036 0.001243934 0.000758474
4226 4 19 -0.000729405 -0.000170089 -0.000260759
4227 5 6 -0.000521947 -0.000451687 -0.000283516
4228 6 14 -0.000964334 -0.001486231 -0.000797043
4229 7 6 -0.002133841 -0.000910057 -0.000321957
4230 8 8 0.000296857 -0.000655444 -0.000234670
4231 9 1 0.000219675 -0.000108482 -0.000081038
4232 10 1 -0.000026674 0.000042907 0.000002637
4233 11 1 -0.000071016 -0.000016570 -0.000015305
4234 12 1 -0.000060070 -0.000058774 0.000002309
4235 13 1 -0.000031649 -0.000027799 -0.000041853
4236 14 1 -0.000207682 -0.000175370 -0.000041672
4237 15 1 -0.000273708 -0.000033901 -0.000015862
4238 16 1 -0.000180513 -0.000091865 -0.000053043
4239 17 1 0.000125351 0.000123316 0.000045615
4240 18 1 0.000086837 0.000057810 0.000106565
4241 19 1 0.000084402 0.000020794 0.000182719
4242 20 6 0.000340803 -0.000077584 0.000162610
4243 21 1 0.000042951 -0.000008776 0.000022961
4244 22 1 0.000005072 0.000022480 0.000018368
4245 23 1 0.000043938 -0.000003256 0.000024118
4246 24 8 -0.000079468 0.000058926 -0.000065098
4247 25 8 0.000017389 -0.000006937 -0.000000349
4248 26 8 -0.000024116 -0.000058169 0.000032982
4249 27 8 0.000015879 -0.000054099 0.000088554
4250 28 8 -0.000016005 -0.000014672 0.000016188
4251 29 8 -0.000023933 0.000433471 -0.000067782
4252 30 6 -0.000005421 -0.000006746 0.000018017
4253 31 1 -0.000000307 -0.000000681 -0.000000621
4254 32 1 -0.000000727 0.000001113 0.000003340
4255 33 6 -0.000001181 0.000007817 0.000009647
4256 34 1 -0.000000975 0.000000622 0.000002236
4257 35 1 -0.000000100 0.000002471 0.000000166
4258 36 6 0.000017637 -0.000025656 0.000002290
4259 37 1 0.000001765 -0.000004518 0.000001339
4260 38 1 0.000001455 -0.000002954 -0.000002038
4261 39 6 0.000021598 -0.000012549 0.000030325
4262 40 1 0.000005925 -0.000009510 0.000001963
4263 41 1 0.000004314 0.000003023 0.000010628
4264 42 6 0.000103304 -0.000100926 0.000104705
4265 43 1 0.000027758 0.000002100 0.000025861
4266 44 1 0.000011080 -0.000034986 0.000012174
4267 45 6 -0.000024727 -0.000027773 0.000001092
4268 46 1 -0.000022142 -0.000013215 -0.000012414
4269 47 1 0.000010034 -0.000014999 0.000010147
4270 48 6 -0.000037992 0.000035462 0.000029422
4271 49 1 0.000006579 -0.000012154 -0.000006148
4272 50 1 -0.000014868 -0.000001458 0.000019441
4273 51 6 0.000003544 -0.000032888 -0.000004004
4274 52 1 0.000003583 -0.000007922 0.000002006
4275 53 1 -0.000000217 -0.000003610 -0.000007718
4276 54 6 -0.000076709 0.000072173 0.000057690
4277 55 1 -0.000010358 0.000008350 0.000016942
4278 56 1 -0.000012912 0.000015138 -0.000000373
4279 57 6 -0.000038225 0.000023357 0.000014028
4280 58 1 -0.000002494 0.000001242 -0.000006309
4281 59 1 -0.000006359 0.000006152 0.000003144
4282 60 6 -0.000052814 -0.000010166 0.000013511
4283 61 1 -0.000004286 0.000006556 -0.000001180
4284 62 1 -0.000010096 -0.000004294 -0.000001447
4285 63 6 -0.000032045 -0.000003276 0.000021701
4286 64 1 -0.000004409 0.000001833 0.000000933
4287 65 1 -0.000000748 0.000002475 0.000002659
4288 66 8 0.001160451 0.000409895 -0.000313005
4289 67 8 0.000410661 0.000495846 0.000332795
4290 68 6 -0.000004880 -0.000214531 -0.000196723
4291 69 1 -0.000034793 -0.000037035 0.000002420
4292 70 1 0.000019696 -0.000025368 -0.000060297
4293 71 1 -0.000012658 -0.000030373 -0.000016969
4294 -------------------------------------------------------------------
4295 Cartesian Forces: Max 0.002133841 RMS 0.000315046
4296 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
4297 Pt 12 Step number 1 out of a maximum of 20
4298 Modified Bulirsch-Stoer Extrapolation Cycles:
4299 EPS = 0.000010000000000
4300 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 6.33D-05
4301 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 4.22D-05
4302 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 1.28D-07
4303 Maximum DWI energy std dev = 0.000000723 at pt 24
4304 Maximum DWI gradient std dev = 0.070038924 at pt 58
4305 CORRECTOR INTEGRATION CONVERGENCE:
4306 Recorrection delta-x convergence threshold: 0.010000
4307 Delta-x Convergence Met
4308 Point Number: 12 Path Number: 1
4309 CHANGE IN THE REACTION COORDINATE = 0.13734
4310 NET REACTION COORDINATE UP TO THIS POINT = 1.64693
4311 # OF POINTS ALONG THE PATH = 12
4312 # OF STEPS = 1
4313
4314 Calculating another point on the path.
4315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
4316 Symmetry turned off by external request.
4317 Stoichiometry C19H41KO9Si
4318 Framework group C1[X(C19H41KO9Si)]
4319 Deg. of freedom 207
4320 Full point group C1 NOp 1
4321 Input orientation:
4322 ---------------------------------------------------------------------
4323 Center Atomic Atomic Coordinates (Angstroms)
4324 Number Number Type X Y Z
4325 ---------------------------------------------------------------------
4326 1 6 0 2.010403 2.826858 -0.749934
4327 2 6 0 0.876826 2.819290 0.170123
4328 3 6 0 -0.394936 3.089734 -0.192817
4329 4 19 0 0.215012 -0.763508 0.462945
4330 5 6 0 -3.318852 1.058703 0.971434
4331 6 14 0 -3.206291 1.367994 -0.934207
4332 7 6 0 -3.058358 -0.136458 -2.126362
4333 8 8 0 -3.086498 2.998003 -1.579063
4334 9 1 0 -1.606698 1.450892 -0.856697
4335 10 1 0 -4.785941 1.450156 -1.057384
4336 11 1 0 -4.151707 0.389857 1.230274
4337 12 1 0 -2.394075 0.673701 1.420523
4338 13 1 0 -3.530251 2.025917 1.453524
4339 14 1 0 -2.216683 -0.789468 -1.876835
4340 15 1 0 -3.974801 -0.741210 -2.191452
4341 16 1 0 -2.865286 0.274889 -3.129770
4342 17 1 0 1.136863 2.642929 1.209090
4343 18 1 0 -1.177569 3.168481 0.551957
4344 19 1 0 -0.674952 3.364418 -1.199218
4345 20 6 0 -4.221586 3.745579 -1.967936
4346 21 1 0 -3.875868 4.716327 -2.348300
4347 22 1 0 -4.798033 3.248969 -2.763201
4348 23 1 0 -4.909787 3.929219 -1.128888
4349 24 8 0 2.200473 -0.224805 2.547718
4350 25 8 0 -0.450629 -0.896746 3.302862
4351 26 8 0 -1.765921 -2.661919 1.522222
4352 27 8 0 -1.021152 -2.721547 -1.184795
4353 28 8 0 1.498426 -1.829784 -2.001087
4354 29 8 0 2.917111 -0.245769 -0.162181
4355 30 6 0 -2.382848 -2.186731 2.714881
4356 31 1 0 -2.941389 -1.264905 2.509805
4357 32 1 0 -3.085114 -2.940723 3.101686
4358 33 6 0 -1.314512 -1.936908 3.750985
4359 34 1 0 -0.730408 -2.853298 3.922439
4360 35 1 0 -1.794120 -1.648404 4.698467
4361 36 6 0 0.573409 -0.611495 4.249391
4362 37 1 0 0.133868 -0.189478 5.165847
4363 38 1 0 1.104678 -1.537820 4.513395
4364 39 6 0 1.545881 0.379741 3.657276
4365 40 1 0 2.280641 0.658255 4.427154
4366 41 1 0 1.022022 1.292876 3.336578
4367 42 6 0 3.288762 0.557656 2.061196
4368 43 1 0 2.944667 1.558221 1.777552
4369 44 1 0 4.056034 0.660505 2.843622
4370 45 6 0 3.897414 -0.127325 0.861952
4371 46 1 0 4.273191 -1.126124 1.130937
4372 47 1 0 4.740477 0.482130 0.507326
4373 48 6 0 3.476447 -0.651016 -1.403479
4374 49 1 0 4.204112 0.098294 -1.748870
4375 50 1 0 3.997551 -1.613089 -1.286523
4376 51 6 0 2.368645 -0.784972 -2.420804
4377 52 1 0 2.806699 -1.022668 -3.401992
4378 53 1 0 1.808514 0.156779 -2.508500
4379 54 6 0 0.465846 -2.103725 -2.940479
4380 55 1 0 -0.126740 -1.196369 -3.125104
4381 56 1 0 0.898180 -2.438339 -3.895681
4382 57 6 0 -0.415756 -3.195338 -2.380415
4383 58 1 0 0.174830 -4.099659 -2.170965
4384 59 1 0 -1.188741 -3.446764 -3.121897
4385 60 6 0 -1.998554 -3.609518 -0.659719
4386 61 1 0 -2.737552 -3.858991 -1.435695
4387 62 1 0 -1.517993 -4.540255 -0.322851
4388 63 6 0 -2.709887 -2.935161 0.490114
4389 64 1 0 -3.495524 -3.608358 0.864728
4390 65 1 0 -3.180820 -2.001021 0.155620
4391 66 8 0 3.186009 2.888453 -0.400032
4392 67 8 0 1.648848 2.781093 -2.058318
4393 68 6 0 2.708761 2.950108 -3.013219
4394 69 1 0 2.230635 2.888775 -3.990887
4395 70 1 0 3.188002 3.924196 -2.882361
4396 71 1 0 3.458142 2.162250 -2.904449
4397 ---------------------------------------------------------------------
4398 Rotational constants (GHZ): 0.1230032 0.1140543 0.0954954
4399 Standard basis: 6-31+G(d) (6D, 7F)
4400 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
4401 130 alpha electrons 130 beta electrons
4402 nuclear repulsion energy 4064.6826925975 Hartrees.
4403 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
4404 Integral buffers will be 131072 words long.
4405 Raffenetti 2 integral format.
4406 Two-electron integral symmetry is turned off.
4407 Nuclear repulsion after empirical dispersion term = 4064.5388286040 Hartrees.
4408 Force inversion solution in PCM.
4409 ------------------------------------------------------------------------------
4410 Polarizable Continuum Model (PCM)
4411 =================================
4412 Model : PCM.
4413 Atomic radii : UFF (Universal Force Field).
4414 Polarization charges : Total charges.
4415 Charge compensation : None.
4416 Solution method : Matrix inversion.
4417 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
4418 Cavity algorithm : GePol (No added spheres)
4419 Default sphere list used, NSphG= 71.
4420 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
4421 Smoothing algorithm: York/Karplus (Gamma=1.0000).
4422 Polarization charges: spherical gaussians, with
4423 point-specific exponents (IZeta= 3).
4424 Self-potential: point-specific (ISelfS= 7).
4425 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
4426 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
4427 Cavity 1st derivative terms included.
4428 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
4429 ------------------------------------------------------------------------------
4430 One-electron integrals computed using PRISM.
4431 NBasis= 664 RedAO= T EigKep= 3.57D-06 NBF= 664
4432 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
4433 Initial guess from the checkpoint file: "irc_s_forward.chk"
4434 B after Tr= -0.000122 -0.000095 0.000004
4435 Rot= 1.000000 0.000003 -0.000008 0.000006 Ang= 0.00 deg.
4436 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
4437 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
4438 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
4439 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
4440 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
4441 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
4442 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
4443 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
4444 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
4445 Symmetry not used in FoFCou.
4446 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
4447 Requested convergence on MAX density matrix=1.00D-06.
4448 Requested convergence on energy=1.00D-06.
4449 No special actions if energy rises.
4450 Inv3: Mode=1 IEnd= 60345675.
4451 Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 4475.
4452 Iteration 1 A*A^-1 deviation from orthogonality is 4.79D-15 for 4475 4068.
4453 Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 4475.
4454 Iteration 1 A^-1*A deviation from orthogonality is 4.34D-14 for 3942 3903.
4455 Error on total polarization charges = 0.02664
4456 SCF Done: E(UB3LYP) = -2315.29699700 A.U. after 10 cycles
4457 NFock= 10 Conv=0.25D-08 -V/T= 2.0067
4458 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
4459 <L.S>= 0.00000000000
4460 Annihilation of the first spin contaminant:
4461 S**2 before annihilation -0.0000, after 0.0000
4462 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
4463 Range of M.O.s used for correlation: 1 664
4464 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
4465 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
4466
4467 **** Warning!!: The largest alpha MO coefficient is 0.80844874D+02
4468
4469
4470 **** Warning!!: The largest beta MO coefficient is 0.80844874D+02
4471
4472 Symmetrizing basis deriv contribution to polar:
4473 IMax=3 JMax=2 DiffMx= 0.00D+00
4474 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
4475 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
4476 -------------------------------------------------------------------
4477 Center Atomic Forces (Hartrees/Bohr)
4478 Number Number X Y Z
4479 -------------------------------------------------------------------
4480 1 6 0.000929686 0.000684494 -0.000048839
4481 2 6 0.000612343 0.001289783 0.000490231
4482 3 6 0.001437655 0.001083151 0.001240102
4483 4 19 -0.000702147 -0.000116587 -0.000265230
4484 5 6 -0.000525219 -0.000468800 -0.000315172
4485 6 14 -0.000231864 -0.001391691 -0.000765933
4486 7 6 -0.002226448 -0.000984009 -0.000297945
4487 8 8 0.000271411 -0.000703006 -0.000248455
4488 9 1 -0.000631155 -0.000189548 -0.000072468
4489 10 1 -0.000030724 0.000017457 0.000003468
4490 11 1 -0.000030059 -0.000006556 -0.000035792
4491 12 1 -0.000041462 -0.000033207 -0.000030680
4492 13 1 -0.000009952 -0.000018002 -0.000032659
4493 14 1 -0.000230009 -0.000040903 -0.000056779
4494 15 1 -0.000089327 0.000077193 0.000045099
4495 16 1 -0.000135745 -0.000088984 -0.000020461
4496 17 1 0.000077410 0.000100779 0.000021922
4497 18 1 0.000030146 0.000017191 0.000067619
4498 19 1 -0.000059312 -0.000000918 -0.000178869
4499 20 6 0.000416475 -0.000094600 0.000189696
4500 21 1 0.000056021 -0.000011860 0.000023326
4501 22 1 0.000011619 0.000019569 0.000014601
4502 23 1 0.000048113 -0.000002500 0.000026489
4503 24 8 -0.000078739 0.000062429 -0.000071211
4504 25 8 0.000014059 -0.000005012 0.000003332
4505 26 8 -0.000028430 -0.000060488 0.000038008
4506 27 8 -0.000008068 -0.000047766 0.000081069
4507 28 8 -0.000013681 -0.000009461 0.000016257
4508 29 8 -0.000027843 0.000435651 -0.000066498
4509 30 6 -0.000006948 -0.000009608 0.000019543
4510 31 1 -0.000000985 -0.000002165 0.000001313
4511 32 1 -0.000000317 -0.000001152 0.000003745
4512 33 6 -0.000002524 0.000006552 0.000011598
4513 34 1 0.000000246 0.000000294 0.000002070
4514 35 1 0.000000045 0.000001262 0.000000916
4515 36 6 0.000012668 -0.000027624 -0.000001814
4516 37 1 0.000001946 -0.000003341 0.000001247
4517 38 1 0.000001363 -0.000001904 -0.000002540
4518 39 6 0.000022695 -0.000014663 0.000032251
4519 40 1 0.000004145 -0.000007910 0.000000677
4520 41 1 0.000004011 0.000002585 0.000007373
4521 42 6 0.000108411 -0.000115461 0.000112417
4522 43 1 0.000021245 -0.000000820 0.000020796
4523 44 1 0.000004028 -0.000025847 0.000003294
4524 45 6 -0.000026480 -0.000042055 0.000001552
4525 46 1 -0.000017924 -0.000007011 -0.000008716
4526 47 1 0.000007783 -0.000012855 0.000006796
4527 48 6 -0.000037695 0.000024374 0.000025310
4528 49 1 0.000005357 -0.000008170 -0.000003058
4529 50 1 -0.000011611 0.000001440 0.000013413
4530 51 6 -0.000001543 -0.000032924 -0.000003152
4531 52 1 0.000003022 -0.000004623 0.000002634
4532 53 1 -0.000000067 -0.000002525 -0.000004721
4533 54 6 -0.000091678 0.000087712 0.000057989
4534 55 1 -0.000005616 0.000004823 0.000016118
4535 56 1 -0.000009997 0.000013251 -0.000000500
4536 57 6 -0.000046917 0.000031963 0.000015614
4537 58 1 -0.000002150 0.000001434 -0.000002806
4538 59 1 -0.000004197 0.000004915 0.000000950
4539 60 6 -0.000055857 -0.000007111 0.000011829
4540 61 1 -0.000004916 0.000003283 0.000000265
4541 62 1 -0.000006119 -0.000003426 -0.000001838
4542 63 6 -0.000037464 -0.000005438 0.000026268
4543 64 1 -0.000002930 -0.000001808 0.000002717
4544 65 1 -0.000001156 -0.000002490 0.000005265
4545 66 8 0.001003025 0.000432319 -0.000344712
4546 67 8 0.000401012 0.000531680 0.000469509
4547 68 6 -0.000003364 -0.000232812 -0.000209981
4548 69 1 -0.000023475 -0.000033016 0.000011483
4549 70 1 0.000013389 -0.000029863 -0.000048826
4550 71 1 -0.000017215 -0.000025065 -0.000006514
4551 -------------------------------------------------------------------
4552 Cartesian Forces: Max 0.002226448 RMS 0.000321404
4553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
4554 Pt 13 Step number 1 out of a maximum of 20
4555 Modified Bulirsch-Stoer Extrapolation Cycles:
4556 EPS = 0.000010000000000
4557 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 4.05D-05
4558 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 2.70D-05
4559 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 3.39D-07
4560 Maximum DWI energy std dev = 0.000001478 at pt 25
4561 Maximum DWI gradient std dev = 0.161027524 at pt 38
4562 CORRECTOR INTEGRATION CONVERGENCE:
4563 Recorrection delta-x convergence threshold: 0.010000
4564 Delta-x Convergence NOT Met
4565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
4566 Symmetry turned off by external request.
4567 Stoichiometry C19H41KO9Si
4568 Framework group C1[X(C19H41KO9Si)]
4569 Deg. of freedom 207
4570 Full point group C1 NOp 1
4571 Input orientation:
4572 ---------------------------------------------------------------------
4573 Center Atomic Atomic Coordinates (Angstroms)
4574 Number Number Type X Y Z
4575 ---------------------------------------------------------------------
4576 1 6 0 2.010507 2.826817 -0.750172
4577 2 6 0 0.876512 2.819273 0.170102
4578 3 6 0 -0.394459 3.090423 -0.192573
4579 4 19 0 0.214976 -0.763524 0.462935
4580 5 6 0 -3.318961 1.058608 0.971506
4581 6 14 0 -3.205839 1.367956 -0.934161
4582 7 6 0 -3.058273 -0.136464 -2.126326
4583 8 8 0 -3.086647 2.998108 -1.579133
4584 9 1 0 -1.611238 1.449947 -0.856735
4585 10 1 0 -4.785921 1.449968 -1.057485
4586 11 1 0 -4.151516 0.389585 1.230603
4587 12 1 0 -2.393852 0.673919 1.420243
4588 13 1 0 -3.530239 2.025853 1.453646
4589 14 1 0 -2.215879 -0.788346 -1.876834
4590 15 1 0 -3.973944 -0.741843 -2.191046
4591 16 1 0 -2.865315 0.275065 -3.129683
4592 17 1 0 1.136497 2.642724 1.209028
4593 18 1 0 -1.177753 3.168310 0.551672
4594 19 1 0 -0.675293 3.363033 -1.199844
4595 20 6 0 -4.221615 3.745579 -1.967963
4596 21 1 0 -3.875945 4.716358 -2.348345
4597 22 1 0 -4.798069 3.248975 -2.763248
4598 23 1 0 -4.909875 3.929217 -1.128941
4599 24 8 0 2.200468 -0.224814 2.547708
4600 25 8 0 -0.450636 -0.896755 3.302863
4601 26 8 0 -1.765933 -2.661933 1.522228
4602 27 8 0 -1.021173 -2.721567 -1.184795
4603 28 8 0 1.498411 -1.829794 -2.001090
4604 29 8 0 2.917088 -0.245775 -0.162188
4605 30 6 0 -2.382861 -2.186743 2.714885
4606 31 1 0 -2.941405 -1.264920 2.509813
4607 32 1 0 -3.085112 -2.940750 3.101696
4608 33 6 0 -1.314522 -1.936923 3.750986
4609 34 1 0 -0.730404 -2.853308 3.922432
4610 35 1 0 -1.794120 -1.648425 4.698474
4611 36 6 0 0.573395 -0.611504 4.249386
4612 37 1 0 0.133863 -0.189474 5.165841
4613 38 1 0 1.104672 -1.537821 4.513397
4614 39 6 0 1.545865 0.379732 3.657269
4615 40 1 0 2.280618 0.658280 4.427134
4616 41 1 0 1.021989 1.292849 3.336542
4617 42 6 0 3.288729 0.557647 2.061176
4618 43 1 0 2.944559 1.558175 1.777476
4619 44 1 0 4.055980 0.660650 2.843577
4620 45 6 0 3.897406 -0.127330 0.861945
4621 46 1 0 4.273233 -1.126094 1.130941
4622 47 1 0 4.740435 0.482157 0.507290
4623 48 6 0 3.476430 -0.651028 -1.403502
4624 49 1 0 4.204066 0.098322 -1.748868
4625 50 1 0 3.997579 -1.613068 -1.286572
4626 51 6 0 2.368613 -0.784990 -2.420807
4627 52 1 0 2.806656 -1.022637 -3.402009
4628 53 1 0 1.808476 0.156763 -2.508476
4629 54 6 0 0.465823 -2.103750 -2.940491
4630 55 1 0 -0.126743 -1.196398 -3.125147
4631 56 1 0 0.898189 -2.438401 -3.895665
4632 57 6 0 -0.415781 -3.195353 -2.380406
4633 58 1 0 0.174821 -4.099665 -2.170941
4634 59 1 0 -1.188744 -3.446798 -3.121903
4635 60 6 0 -1.998565 -3.609534 -0.659712
4636 61 1 0 -2.737564 -3.859042 -1.435677
4637 62 1 0 -1.517974 -4.540257 -0.322836
4638 63 6 0 -2.709907 -2.935181 0.490120
4639 64 1 0 -3.495511 -3.608411 0.864749
4640 65 1 0 -3.180855 -2.001055 0.155635
4641 66 8 0 3.185847 2.888454 -0.400031
4642 67 8 0 1.648852 2.781088 -2.058232
4643 68 6 0 2.708769 2.950109 -3.013230
4644 69 1 0 2.230659 2.888820 -3.990868
4645 70 1 0 3.187926 3.924189 -2.882218
4646 71 1 0 3.458118 2.162261 -2.904358
4647 ---------------------------------------------------------------------
4648 Rotational constants (GHZ): 0.1230030 0.1140551 0.0954964
4649 Standard basis: 6-31+G(d) (6D, 7F)
4650 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
4651 130 alpha electrons 130 beta electrons
4652 nuclear repulsion energy 4064.7125826181 Hartrees.
4653 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
4654 Integral buffers will be 131072 words long.
4655 Raffenetti 2 integral format.
4656 Two-electron integral symmetry is turned off.
4657 Nuclear repulsion after empirical dispersion term = 4064.5687178950 Hartrees.
4658 Force inversion solution in PCM.
4659 ------------------------------------------------------------------------------
4660 Polarizable Continuum Model (PCM)
4661 =================================
4662 Model : PCM.
4663 Atomic radii : UFF (Universal Force Field).
4664 Polarization charges : Total charges.
4665 Charge compensation : None.
4666 Solution method : Matrix inversion.
4667 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
4668 Cavity algorithm : GePol (No added spheres)
4669 Default sphere list used, NSphG= 71.
4670 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
4671 Smoothing algorithm: York/Karplus (Gamma=1.0000).
4672 Polarization charges: spherical gaussians, with
4673 point-specific exponents (IZeta= 3).
4674 Self-potential: point-specific (ISelfS= 7).
4675 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
4676 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
4677 Cavity 1st derivative terms included.
4678 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
4679 ------------------------------------------------------------------------------
4680 One-electron integrals computed using PRISM.
4681 NBasis= 664 RedAO= T EigKep= 3.57D-06 NBF= 664
4682 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
4683 Initial guess from the checkpoint file: "irc_s_forward.chk"
4684 B after Tr= -0.000011 -0.000005 -0.000000
4685 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg.
4686 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
4687 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
4688 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
4689 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
4690 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
4691 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
4692 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
4693 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
4694 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
4695 Symmetry not used in FoFCou.
4696 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
4697 Requested convergence on MAX density matrix=1.00D-06.
4698 Requested convergence on energy=1.00D-06.
4699 No special actions if energy rises.
4700 Inv3: Mode=1 IEnd= 60318768.
4701 Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 4473.
4702 Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 4470 1153.
4703 Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 4473.
4704 Iteration 1 A^-1*A deviation from orthogonality is 4.20D-14 for 3941 3902.
4705 Error on total polarization charges = 0.02665
4706 SCF Done: E(UB3LYP) = -2315.29699982 A.U. after 10 cycles
4707 NFock= 10 Conv=0.15D-08 -V/T= 2.0067
4708 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
4709 <L.S>= 0.00000000000
4710 Annihilation of the first spin contaminant:
4711 S**2 before annihilation -0.0000, after 0.0000
4712 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
4713 Range of M.O.s used for correlation: 1 664
4714 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
4715 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
4716
4717 **** Warning!!: The largest alpha MO coefficient is 0.80710297D+02
4718
4719
4720 **** Warning!!: The largest beta MO coefficient is 0.80710297D+02
4721
4722 Symmetrizing basis deriv contribution to polar:
4723 IMax=3 JMax=2 DiffMx= 0.00D+00
4724 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
4725 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
4726 -------------------------------------------------------------------
4727 Center Atomic Forces (Hartrees/Bohr)
4728 Number Number X Y Z
4729 -------------------------------------------------------------------
4730 1 6 0.000719244 0.000659877 0.000058828
4731 2 6 0.001083453 0.001231644 0.000559697
4732 3 6 0.000861362 0.001203712 0.000804963
4733 4 19 -0.000710957 -0.000134458 -0.000258876
4734 5 6 -0.000534489 -0.000468106 -0.000284024
4735 6 14 -0.000846475 -0.001464321 -0.000770799
4736 7 6 -0.002149120 -0.000891839 -0.000306459
4737 8 8 0.000279414 -0.000654416 -0.000269461
4738 9 1 0.000142039 -0.000121529 -0.000070115
4739 10 1 -0.000032110 0.000040107 0.000001521
4740 11 1 -0.000062060 -0.000019714 -0.000006598
4741 12 1 -0.000049943 -0.000052226 -0.000009117
4742 13 1 -0.000025846 -0.000027153 -0.000035342
4743 14 1 -0.000184193 -0.000141966 -0.000038910
4744 15 1 -0.000242008 -0.000038480 -0.000005080
4745 16 1 -0.000174643 -0.000087858 -0.000040107
4746 17 1 0.000109505 0.000115080 0.000041877
4747 18 1 0.000084477 0.000036236 0.000079930
4748 19 1 0.000064922 -0.000022460 0.000144219
4749 20 6 0.000385243 -0.000059581 0.000167440
4750 21 1 0.000044715 -0.000006028 0.000021920
4751 22 1 0.000003770 0.000023597 0.000014695
4752 23 1 0.000043625 0.000000133 0.000023346
4753 24 8 -0.000079019 0.000055967 -0.000067660
4754 25 8 0.000014358 -0.000005556 0.000001219
4755 26 8 -0.000025956 -0.000058805 0.000036087
4756 27 8 -0.000003247 -0.000043994 0.000081438
4757 28 8 -0.000017000 -0.000008459 0.000017066
4758 29 8 -0.000027711 0.000432359 -0.000068437
4759 30 6 -0.000007286 -0.000010620 0.000021657
4760 31 1 -0.000000733 -0.000001121 -0.000000103
4761 32 1 -0.000000205 0.000000213 0.000003513
4762 33 6 -0.000001591 0.000005584 0.000011283
4763 34 1 -0.000000517 0.000000617 0.000002028
4764 35 1 0.000000108 0.000001960 0.000000408
4765 36 6 0.000015210 -0.000026137 0.000000451
4766 37 1 0.000001789 -0.000004071 0.000001203
4767 38 1 0.000001320 -0.000002694 -0.000002034
4768 39 6 0.000019977 -0.000013364 0.000029348
4769 40 1 0.000005388 -0.000008570 0.000001628
4770 41 1 0.000003920 0.000002740 0.000009338
4771 42 6 0.000099634 -0.000105215 0.000102167
4772 43 1 0.000024496 0.000002153 0.000023223
4773 44 1 0.000010264 -0.000030720 0.000011180
4774 45 6 -0.000024604 -0.000032257 0.000002047
4775 46 1 -0.000019878 -0.000013195 -0.000010997
4776 47 1 0.000009776 -0.000013705 0.000009160
4777 48 6 -0.000037996 0.000033764 0.000025702
4778 49 1 0.000006360 -0.000010503 -0.000005806
4779 50 1 -0.000013113 -0.000001667 0.000017381
4780 51 6 -0.000000191 -0.000031003 -0.000002671
4781 52 1 0.000002713 -0.000006175 0.000001657
4782 53 1 -0.000000736 -0.000003222 -0.000006706
4783 54 6 -0.000083961 0.000078862 0.000058985
4784 55 1 -0.000009531 0.000008255 0.000015751
4785 56 1 -0.000012216 0.000014564 -0.000000441
4786 57 6 -0.000044710 0.000029864 0.000015836
4787 58 1 -0.000002461 0.000001877 -0.000005033
4788 59 1 -0.000005687 0.000005704 0.000002519
4789 60 6 -0.000055335 -0.000009557 0.000014271
4790 61 1 -0.000004316 0.000005234 -0.000000550
4791 62 1 -0.000008401 -0.000003411 -0.000001370
4792 63 6 -0.000036225 -0.000010164 0.000026483
4793 64 1 -0.000003333 0.000000190 0.000001563
4794 65 1 -0.000001894 0.000001185 0.000003360
4795 66 8 0.001118937 0.000445379 -0.000307870
4796 67 8 0.000410846 0.000526659 0.000373262
4797 68 6 -0.000001655 -0.000230265 -0.000196143
4798 69 1 -0.000033543 -0.000037029 -0.000000137
4799 70 1 0.000020797 -0.000021463 -0.000055382
4800 71 1 -0.000012765 -0.000030437 -0.000013424
4801 -------------------------------------------------------------------
4802 Cartesian Forces: Max 0.002149120 RMS 0.000310253
4803 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
4804 Error in corrector energy = -0.0000017583
4805 Magnitude of corrector gradient = 0.0045708125
4806 Magnitude of analytic gradient = 0.0045279913
4807 Magnitude of difference = 0.0006125864
4808 Angle between gradients (degrees)= 7.7020
4809 Pt 13 Step number 2 out of a maximum of 20
4810 Modified Bulirsch-Stoer Extrapolation Cycles:
4811 EPS = 0.000010000000000
4812 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 1.78D-05
4813 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 1.18D-05
4814 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 1.70D-07
4815 Maximum DWI energy std dev = 0.000001157 at pt 28
4816 Maximum DWI gradient std dev = 0.090551497 at pt 29
4817 CORRECTOR INTEGRATION CONVERGENCE:
4818 Recorrection delta-x convergence threshold: 0.010000
4819 Delta-x Convergence Met
4820 Point Number: 13 Path Number: 1
4821 CHANGE IN THE REACTION COORDINATE = 0.13733
4822 NET REACTION COORDINATE UP TO THIS POINT = 1.78426
4823 # OF POINTS ALONG THE PATH = 13
4824 # OF STEPS = 2
4825
4826 Calculating another point on the path.
4827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
4828 Symmetry turned off by external request.
4829 Stoichiometry C19H41KO9Si
4830 Framework group C1[X(C19H41KO9Si)]
4831 Deg. of freedom 207
4832 Full point group C1 NOp 1
4833 Input orientation:
4834 ---------------------------------------------------------------------
4835 Center Atomic Atomic Coordinates (Angstroms)
4836 Number Number Type X Y Z
4837 ---------------------------------------------------------------------
4838 1 6 0 2.014106 2.829945 -0.749966
4839 2 6 0 0.880966 2.825040 0.172618
4840 3 6 0 -0.389784 3.095657 -0.188359
4841 4 19 0 0.213947 -0.763700 0.462556
4842 5 6 0 -3.321392 1.056403 0.970155
4843 6 14 0 -3.207331 1.365042 -0.935690
4844 7 6 0 -3.068216 -0.140701 -2.127731
4845 8 8 0 -3.085642 2.995684 -1.580095
4846 9 1 0 -1.614267 1.441650 -0.860947
4847 10 1 0 -4.787950 1.452026 -1.057339
4848 11 1 0 -4.154760 0.388539 1.229682
4849 12 1 0 -2.396773 0.671042 1.419380
4850 13 1 0 -3.531615 2.024283 1.451535
4851 14 1 0 -2.227461 -0.795264 -1.879585
4852 15 1 0 -3.986158 -0.742702 -2.190588
4853 16 1 0 -2.875473 0.269709 -3.131609
4854 17 1 0 1.142720 2.649353 1.211238
4855 18 1 0 -1.173445 3.169979 0.556032
4856 19 1 0 -0.673337 3.362612 -1.196598
4857 20 6 0 -4.219766 3.745271 -1.967189
4858 21 1 0 -3.872965 4.715904 -2.346989
4859 22 1 0 -4.797737 3.250346 -2.762443
4860 23 1 0 -4.907118 3.929197 -1.127471
4861 24 8 0 2.200181 -0.224627 2.547468
4862 25 8 0 -0.450604 -0.896782 3.302868
4863 26 8 0 -1.766039 -2.662155 1.522359
4864 27 8 0 -1.021228 -2.721717 -1.184520
4865 28 8 0 1.498334 -1.829824 -2.001030
4866 29 8 0 2.916981 -0.244267 -0.162432
4867 30 6 0 -2.382905 -2.186813 2.714990
4868 31 1 0 -2.941465 -1.265028 2.509839
4869 32 1 0 -3.085135 -2.940779 3.101922
4870 33 6 0 -1.314537 -1.936909 3.751041
4871 34 1 0 -0.730426 -2.853286 3.922554
4872 35 1 0 -1.794120 -1.648332 4.698512
4873 36 6 0 0.573448 -0.611629 4.249383
4874 37 1 0 0.133960 -0.189707 5.165910
4875 38 1 0 1.104741 -1.537974 4.513269
4876 39 6 0 1.545939 0.379666 3.657393
4877 40 1 0 2.280903 0.657788 4.427207
4878 41 1 0 1.022199 1.293002 3.337056
4879 42 6 0 3.289168 0.557159 2.061638
4880 43 1 0 2.945946 1.558272 1.778789
4881 44 1 0 4.056484 0.658905 2.844135
4882 45 6 0 3.897278 -0.127483 0.861946
4883 46 1 0 4.272060 -1.126806 1.130303
4884 47 1 0 4.740997 0.481369 0.507810
4885 48 6 0 3.476239 -0.650872 -1.403392
4886 49 1 0 4.204426 0.097745 -1.749204
4887 50 1 0 3.996800 -1.613115 -1.285584
4888 51 6 0 2.368588 -0.785130 -2.420821
4889 52 1 0 2.806801 -1.022987 -3.401896
4890 53 1 0 1.808418 0.156579 -2.508849
4891 54 6 0 0.465411 -2.103382 -2.940218
4892 55 1 0 -0.127256 -1.195949 -3.124212
4893 56 1 0 0.897476 -2.437565 -3.895689
4894 57 6 0 -0.416009 -3.195213 -2.380326
4895 58 1 0 0.174664 -4.099553 -2.171191
4896 59 1 0 -1.189075 -3.446480 -3.121773
4897 60 6 0 -1.998830 -3.609594 -0.659641
4898 61 1 0 -2.737840 -3.858794 -1.435688
4899 62 1 0 -1.518433 -4.540468 -0.322916
4900 63 6 0 -2.710090 -2.935256 0.490254
4901 64 1 0 -3.495716 -3.608467 0.864874
4902 65 1 0 -3.180980 -2.001081 0.155878
4903 66 8 0 3.189675 2.890075 -0.401147
4904 67 8 0 1.650257 2.782978 -2.056860
4905 68 6 0 2.708767 2.949040 -3.014142
4906 69 1 0 2.228786 2.886624 -3.990765
4907 70 1 0 3.189166 3.922811 -2.885502
4908 71 1 0 3.457288 2.160472 -2.905082
4909 ---------------------------------------------------------------------
4910 Rotational constants (GHZ): 0.1230071 0.1139777 0.0954522
4911 Standard basis: 6-31+G(d) (6D, 7F)
4912 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
4913 130 alpha electrons 130 beta electrons
4914 nuclear repulsion energy 4064.0213545526 Hartrees.
4915 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
4916 Integral buffers will be 131072 words long.
4917 Raffenetti 2 integral format.
4918 Two-electron integral symmetry is turned off.
4919 Nuclear repulsion after empirical dispersion term = 4063.8775575327 Hartrees.
4920 Force inversion solution in PCM.
4921 ------------------------------------------------------------------------------
4922 Polarizable Continuum Model (PCM)
4923 =================================
4924 Model : PCM.
4925 Atomic radii : UFF (Universal Force Field).
4926 Polarization charges : Total charges.
4927 Charge compensation : None.
4928 Solution method : Matrix inversion.
4929 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
4930 Cavity algorithm : GePol (No added spheres)
4931 Default sphere list used, NSphG= 71.
4932 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
4933 Smoothing algorithm: York/Karplus (Gamma=1.0000).
4934 Polarization charges: spherical gaussians, with
4935 point-specific exponents (IZeta= 3).
4936 Self-potential: point-specific (ISelfS= 7).
4937 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
4938 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
4939 Cavity 1st derivative terms included.
4940 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
4941 ------------------------------------------------------------------------------
4942 One-electron integrals computed using PRISM.
4943 NBasis= 664 RedAO= T EigKep= 3.57D-06 NBF= 664
4944 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
4945 Initial guess from the checkpoint file: "irc_s_forward.chk"
4946 B after Tr= -0.000134 -0.000111 -0.000002
4947 Rot= 1.000000 0.000004 -0.000007 0.000003 Ang= 0.00 deg.
4948 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
4949 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
4950 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
4951 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
4952 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
4953 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
4954 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
4955 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
4956 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
4957 Symmetry not used in FoFCou.
4958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
4959 Requested convergence on MAX density matrix=1.00D-06.
4960 Requested convergence on energy=1.00D-06.
4961 No special actions if energy rises.
4962 Inv3: Mode=1 IEnd= 60345675.
4963 Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 4476.
4964 Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 4480 1313.
4965 Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 4476.
4966 Iteration 1 A^-1*A deviation from orthogonality is 2.74D-14 for 3940 3901.
4967 Error on total polarization charges = 0.02666
4968 SCF Done: E(UB3LYP) = -2315.29717483 A.U. after 10 cycles
4969 NFock= 10 Conv=0.42D-08 -V/T= 2.0067
4970 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
4971 <L.S>= 0.00000000000
4972 Annihilation of the first spin contaminant:
4973 S**2 before annihilation -0.0000, after 0.0000
4974 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
4975 Range of M.O.s used for correlation: 1 664
4976 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
4977 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
4978
4979 **** Warning!!: The largest alpha MO coefficient is 0.79210426D+02
4980
4981
4982 **** Warning!!: The largest beta MO coefficient is 0.79210426D+02
4983
4984 Symmetrizing basis deriv contribution to polar:
4985 IMax=3 JMax=2 DiffMx= 0.00D+00
4986 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
4987 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
4988 -------------------------------------------------------------------
4989 Center Atomic Forces (Hartrees/Bohr)
4990 Number Number X Y Z
4991 -------------------------------------------------------------------
4992 1 6 0.000648379 0.000653000 0.000118535
4993 2 6 0.001215388 0.001176876 0.000565755
4994 3 6 0.000629556 0.001116684 0.000626556
4995 4 19 -0.000692636 -0.000106117 -0.000254500
4996 5 6 -0.000509303 -0.000466724 -0.000271817
4997 6 14 -0.000994052 -0.001466392 -0.000760297
4998 7 6 -0.002087633 -0.000843403 -0.000280467
4999 8 8 0.000311406 -0.000673476 -0.000283506
5000 9 1 0.000260918 -0.000086810 -0.000066342
5001 10 1 -0.000023635 0.000040582 0.000001414
5002 11 1 -0.000063622 -0.000021983 -0.000009529
5003 12 1 -0.000050215 -0.000057588 -0.000001195
5004 13 1 -0.000029261 -0.000031974 -0.000034831
5005 14 1 -0.000160203 -0.000164234 -0.000037700
5006 15 1 -0.000268550 -0.000063481 -0.000000200
5007 16 1 -0.000189402 -0.000080603 -0.000053376
5008 17 1 0.000119355 0.000121310 0.000044869
5009 18 1 0.000120044 0.000055445 0.000074780
5010 19 1 0.000108375 -0.000028555 0.000253474
5011 20 6 0.000393120 -0.000035239 0.000155266
5012 21 1 0.000047976 -0.000006826 0.000022684
5013 22 1 0.000007324 0.000029527 0.000018327
5014 23 1 0.000047871 0.000001591 0.000022486
5015 24 8 -0.000078749 0.000050134 -0.000064897
5016 25 8 0.000009741 -0.000005954 0.000001609
5017 26 8 -0.000028324 -0.000058235 0.000037416
5018 27 8 -0.000020324 -0.000030013 0.000075627
5019 28 8 -0.000023437 -0.000004659 0.000017515
5020 29 8 -0.000022498 0.000424490 -0.000070106
5021 30 6 -0.000007660 -0.000015341 0.000025280
5022 31 1 -0.000001091 -0.000001427 0.000000336
5023 32 1 -0.000000192 0.000000042 0.000003772
5024 33 6 -0.000000586 0.000003726 0.000012612
5025 34 1 -0.000000541 0.000000530 0.000001987
5026 35 1 0.000000188 0.000001721 0.000000563
5027 36 6 0.000014779 -0.000025037 0.000000738
5028 37 1 0.000001618 -0.000004181 0.000001186
5029 38 1 0.000001098 -0.000002821 -0.000002063
5030 39 6 0.000017483 -0.000013939 0.000024811
5031 40 1 0.000005198 -0.000008519 0.000001519
5032 41 1 0.000003396 0.000002587 0.000009237
5033 42 6 0.000093122 -0.000098858 0.000095253
5034 43 1 0.000024215 0.000001493 0.000022671
5035 44 1 0.000010202 -0.000031543 0.000011669
5036 45 6 -0.000025836 -0.000030289 0.000000119
5037 46 1 -0.000021030 -0.000013005 -0.000011602
5038 47 1 0.000009211 -0.000014492 0.000009658
5039 48 6 -0.000039019 0.000038146 0.000024528
5040 49 1 0.000005761 -0.000011236 -0.000006123
5041 50 1 -0.000013899 -0.000001479 0.000017554
5042 51 6 -0.000003472 -0.000024248 -0.000002891
5043 52 1 0.000002180 -0.000006437 0.000001356
5044 53 1 -0.000000658 -0.000002607 -0.000006342
5045 54 6 -0.000084270 0.000080640 0.000059810
5046 55 1 -0.000010635 0.000008695 0.000016158
5047 56 1 -0.000013030 0.000014984 -0.000000198
5048 57 6 -0.000048739 0.000034266 0.000016335
5049 58 1 -0.000003016 0.000002456 -0.000004765
5050 59 1 -0.000006165 0.000005816 0.000002625
5051 60 6 -0.000056178 -0.000009778 0.000016095
5052 61 1 -0.000004525 0.000004802 -0.000000300
5053 62 1 -0.000008133 -0.000003172 -0.000001197
5054 63 6 -0.000037763 -0.000018097 0.000031243
5055 64 1 -0.000003408 -0.000000408 0.000001893
5056 65 1 -0.000002857 0.000001136 0.000003310
5057 66 8 0.001139728 0.000479010 -0.000292139
5058 67 8 0.000412924 0.000543677 0.000322339
5059 68 6 -0.000001605 -0.000229410 -0.000185559
5060 69 1 -0.000032539 -0.000037254 0.000002830
5061 70 1 0.000020965 -0.000026306 -0.000058763
5062 71 1 -0.000012830 -0.000031219 -0.000013096
5063 -------------------------------------------------------------------
5064 Cartesian Forces: Max 0.002087633 RMS 0.000305128
5065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
5066 Pt 14 Step number 1 out of a maximum of 20
5067 Modified Bulirsch-Stoer Extrapolation Cycles:
5068 EPS = 0.000010000000000
5069 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 2.56D-05
5070 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 1.71D-05
5071 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 1.84D-07
5072 Maximum DWI energy std dev = 0.000000172 at pt 31
5073 Maximum DWI gradient std dev = 0.104240400 at pt 29
5074 CORRECTOR INTEGRATION CONVERGENCE:
5075 Recorrection delta-x convergence threshold: 0.010000
5076 Delta-x Convergence Met
5077 Point Number: 14 Path Number: 1
5078 CHANGE IN THE REACTION COORDINATE = 0.13736
5079 NET REACTION COORDINATE UP TO THIS POINT = 1.92162
5080 # OF POINTS ALONG THE PATH = 14
5081 # OF STEPS = 1
5082
5083 Calculating another point on the path.
5084 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
5085 Symmetry turned off by external request.
5086 Stoichiometry C19H41KO9Si
5087 Framework group C1[X(C19H41KO9Si)]
5088 Deg. of freedom 207
5089 Full point group C1 NOp 1
5090 Input orientation:
5091 ---------------------------------------------------------------------
5092 Center Atomic Atomic Coordinates (Angstroms)
5093 Number Number Type X Y Z
5094 ---------------------------------------------------------------------
5095 1 6 0 2.017684 2.833202 -0.749426
5096 2 6 0 0.885851 2.830775 0.175158
5097 3 6 0 -0.385711 3.099734 -0.184487
5098 4 19 0 0.212966 -0.763804 0.462184
5099 5 6 0 -3.323661 1.054222 0.968700
5100 6 14 0 -3.209404 1.362155 -0.937265
5101 7 6 0 -3.078250 -0.144878 -2.129074
5102 8 8 0 -3.084389 2.993010 -1.581068
5103 9 1 0 -1.613558 1.435179 -0.864564
5104 10 1 0 -4.789999 1.454108 -1.057157
5105 11 1 0 -4.158033 0.387556 1.228296
5106 12 1 0 -2.399807 0.667968 1.418733
5107 13 1 0 -3.533059 2.022637 1.449345
5108 14 1 0 -2.239420 -0.802847 -1.882705
5109 15 1 0 -3.998966 -0.743208 -2.189596
5110 16 1 0 -2.886450 0.264200 -3.133702
5111 17 1 0 1.149427 2.656478 1.213562
5112 18 1 0 -1.168643 3.172385 0.560732
5113 19 1 0 -0.670869 3.363461 -1.192660
5114 20 6 0 -4.217681 3.745039 -1.966365
5115 21 1 0 -3.869539 4.715449 -2.345513
5116 22 1 0 -4.797250 3.251943 -2.761576
5117 23 1 0 -4.903985 3.929300 -1.125877
5118 24 8 0 2.199907 -0.224446 2.547240
5119 25 8 0 -0.450568 -0.896796 3.302881
5120 26 8 0 -1.766144 -2.662353 1.522498
5121 27 8 0 -1.021334 -2.721787 -1.184258
5122 28 8 0 1.498251 -1.829821 -2.000963
5123 29 8 0 2.916913 -0.242734 -0.162681
5124 30 6 0 -2.382934 -2.186882 2.715118
5125 31 1 0 -2.941528 -1.265140 2.509902
5126 32 1 0 -3.085145 -2.940806 3.102168
5127 33 6 0 -1.314530 -1.936884 3.751107
5128 34 1 0 -0.730433 -2.853256 3.922685
5129 35 1 0 -1.794101 -1.648233 4.698563
5130 36 6 0 0.573525 -0.611746 4.249386
5131 37 1 0 0.134076 -0.189944 5.165989
5132 38 1 0 1.104818 -1.538131 4.513134
5133 39 6 0 1.546035 0.379603 3.657514
5134 40 1 0 2.281213 0.657283 4.427285
5135 41 1 0 1.022438 1.293165 3.337579
5136 42 6 0 3.289638 0.556673 2.062108
5137 43 1 0 2.947401 1.558378 1.780126
5138 44 1 0 4.057029 0.657046 2.844719
5139 45 6 0 3.897159 -0.127640 0.861946
5140 46 1 0 4.270836 -1.127555 1.129652
5141 47 1 0 4.741605 0.480541 0.508366
5142 48 6 0 3.476062 -0.650691 -1.403268
5143 49 1 0 4.204823 0.097151 -1.749554
5144 50 1 0 3.995988 -1.613170 -1.284571
5145 51 6 0 2.368578 -0.785222 -2.420827
5146 52 1 0 2.806953 -1.023334 -3.401772
5147 53 1 0 1.808395 0.156450 -2.509209
5148 54 6 0 0.464995 -2.102953 -2.939922
5149 55 1 0 -0.127793 -1.195435 -3.123217
5150 56 1 0 0.896716 -2.436634 -3.895719
5151 57 6 0 -0.416248 -3.195018 -2.380248
5152 58 1 0 0.174481 -4.099387 -2.171421
5153 59 1 0 -1.189418 -3.446111 -3.121643
5154 60 6 0 -1.999100 -3.609621 -0.659565
5155 61 1 0 -2.738131 -3.858524 -1.435683
5156 62 1 0 -1.518874 -4.540637 -0.323007
5157 63 6 0 -2.710271 -2.935329 0.490414
5158 64 1 0 -3.495922 -3.608517 0.865020
5159 65 1 0 -3.181125 -2.001107 0.156149
5160 66 8 0 3.193800 2.891859 -0.402278
5161 67 8 0 1.651714 2.784999 -2.055566
5162 68 6 0 2.708785 2.947931 -3.015014
5163 69 1 0 2.226945 2.884334 -3.990647
5164 70 1 0 3.190594 3.921351 -2.888994
5165 71 1 0 3.456466 2.158599 -2.905808
5166 ---------------------------------------------------------------------
5167 Rotational constants (GHZ): 0.1230136 0.1138992 0.0954065
5168 Standard basis: 6-31+G(d) (6D, 7F)
5169 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
5170 130 alpha electrons 130 beta electrons
5171 nuclear repulsion energy 4063.3081696317 Hartrees.
5172 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
5173 Integral buffers will be 131072 words long.
5174 Raffenetti 2 integral format.
5175 Two-electron integral symmetry is turned off.
5176 Nuclear repulsion after empirical dispersion term = 4063.1644409955 Hartrees.
5177 Force inversion solution in PCM.
5178 ------------------------------------------------------------------------------
5179 Polarizable Continuum Model (PCM)
5180 =================================
5181 Model : PCM.
5182 Atomic radii : UFF (Universal Force Field).
5183 Polarization charges : Total charges.
5184 Charge compensation : None.
5185 Solution method : Matrix inversion.
5186 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
5187 Cavity algorithm : GePol (No added spheres)
5188 Default sphere list used, NSphG= 71.
5189 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
5190 Smoothing algorithm: York/Karplus (Gamma=1.0000).
5191 Polarization charges: spherical gaussians, with
5192 point-specific exponents (IZeta= 3).
5193 Self-potential: point-specific (ISelfS= 7).
5194 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
5195 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
5196 Cavity 1st derivative terms included.
5197 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
5198 ------------------------------------------------------------------------------
5199 One-electron integrals computed using PRISM.
5200 NBasis= 664 RedAO= T EigKep= 3.57D-06 NBF= 664
5201 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
5202 Initial guess from the checkpoint file: "irc_s_forward.chk"
5203 B after Tr= -0.000106 -0.000088 0.000010
5204 Rot= 1.000000 0.000003 -0.000008 0.000006 Ang= 0.00 deg.
5205 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
5206 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
5207 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
5208 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
5209 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
5210 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
5211 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
5212 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
5213 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
5214 Symmetry not used in FoFCou.
5215 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
5216 Requested convergence on MAX density matrix=1.00D-06.
5217 Requested convergence on energy=1.00D-06.
5218 No special actions if energy rises.
5219 Inv3: Mode=1 IEnd= 60372588.
5220 Iteration 1 A*A^-1 deviation from unit magnitude is 1.33D-14 for 4459.
5221 Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 4476 4067.
5222 Iteration 1 A^-1*A deviation from unit magnitude is 1.33D-14 for 4459.
5223 Iteration 1 A^-1*A deviation from orthogonality is 6.13D-14 for 3941 3902.
5224 Error on total polarization charges = 0.02666
5225 SCF Done: E(UB3LYP) = -2315.29734696 A.U. after 10 cycles
5226 NFock= 10 Conv=0.31D-08 -V/T= 2.0067
5227 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
5228 <L.S>= 0.00000000000
5229 Annihilation of the first spin contaminant:
5230 S**2 before annihilation -0.0000, after 0.0000
5231 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
5232 Range of M.O.s used for correlation: 1 664
5233 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
5234 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
5235
5236 **** Warning!!: The largest alpha MO coefficient is 0.78008274D+02
5237
5238
5239 **** Warning!!: The largest beta MO coefficient is 0.78008274D+02
5240
5241 Symmetrizing basis deriv contribution to polar:
5242 IMax=3 JMax=2 DiffMx= 0.00D+00
5243 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
5244 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
5245 -------------------------------------------------------------------
5246 Center Atomic Forces (Hartrees/Bohr)
5247 Number Number X Y Z
5248 -------------------------------------------------------------------
5249 1 6 0.000810301 0.000653286 0.000007900
5250 2 6 0.000748243 0.001174148 0.000482875
5251 3 6 0.001218147 0.000961497 0.000952372
5252 4 19 -0.000665040 -0.000060611 -0.000254883
5253 5 6 -0.000496355 -0.000479473 -0.000282399
5254 6 14 -0.000555318 -0.001376183 -0.000711063
5255 7 6 -0.002048197 -0.000871697 -0.000242995
5256 8 8 0.000285527 -0.000692921 -0.000296705
5257 9 1 -0.000260582 -0.000161681 -0.000077811
5258 10 1 -0.000031236 0.000027305 0.000001008
5259 11 1 -0.000044578 -0.000017490 -0.000022795
5260 12 1 -0.000044168 -0.000044114 -0.000021640
5261 13 1 -0.000019676 -0.000025014 -0.000031563
5262 14 1 -0.000185287 -0.000087638 -0.000052516
5263 15 1 -0.000166477 0.000005778 0.000040871
5264 16 1 -0.000176197 -0.000080223 -0.000043141
5265 17 1 0.000095992 0.000113028 0.000030031
5266 18 1 0.000018286 0.000021338 0.000104760
5267 19 1 -0.000014494 -0.000018041 -0.000045750
5268 20 6 0.000442694 -0.000046069 0.000163925
5269 21 1 0.000059274 -0.000008653 0.000023929
5270 22 1 0.000011663 0.000029065 0.000016192
5271 23 1 0.000053351 0.000002232 0.000026017
5272 24 8 -0.000075333 0.000049389 -0.000066362
5273 25 8 0.000006122 -0.000005497 0.000004734
5274 26 8 -0.000031558 -0.000058914 0.000040754
5275 27 8 -0.000041808 -0.000020012 0.000067228
5276 28 8 -0.000024672 0.000002055 0.000017926
5277 29 8 -0.000023176 0.000416897 -0.000068691
5278 30 6 -0.000008877 -0.000018684 0.000027205
5279 31 1 -0.000001465 -0.000002553 0.000001604
5280 32 1 0.000000072 -0.000001578 0.000004401
5281 33 6 -0.000001078 0.000001125 0.000014208
5282 34 1 0.000000383 0.000000301 0.000002110
5283 35 1 0.000000350 0.000001075 0.000001142
5284 36 6 0.000010222 -0.000025443 -0.000001870
5285 37 1 0.000001915 -0.000003591 0.000001245
5286 38 1 0.000001238 -0.000002238 -0.000002396
5287 39 6 0.000015328 -0.000014522 0.000023409
5288 40 1 0.000004294 -0.000007775 0.000000665
5289 41 1 0.000003069 0.000002425 0.000007740
5290 42 6 0.000089431 -0.000102806 0.000094381
5291 43 1 0.000021617 0.000000396 0.000021179
5292 44 1 0.000006070 -0.000027419 0.000006390
5293 45 6 -0.000026072 -0.000035393 -0.000000487
5294 46 1 -0.000019784 -0.000009185 -0.000010128
5295 47 1 0.000008681 -0.000013765 0.000008209
5296 48 6 -0.000038594 0.000033134 0.000019306
5297 49 1 0.000005621 -0.000009240 -0.000004649
5298 50 1 -0.000012945 0.000000838 0.000014919
5299 51 6 -0.000009683 -0.000020825 -0.000001820
5300 52 1 0.000001996 -0.000004552 0.000002067
5301 53 1 -0.000000707 -0.000001855 -0.000005078
5302 54 6 -0.000092282 0.000087786 0.000057597
5303 55 1 -0.000007842 0.000007294 0.000016366
5304 56 1 -0.000011738 0.000014581 -0.000000144
5305 57 6 -0.000055362 0.000040603 0.000018560
5306 58 1 -0.000002987 0.000002769 -0.000002682
5307 59 1 -0.000005110 0.000005589 0.000001439
5308 60 6 -0.000056539 -0.000007850 0.000016247
5309 61 1 -0.000005114 0.000003045 0.000000640
5310 62 1 -0.000005831 -0.000002786 -0.000001501
5311 63 6 -0.000041624 -0.000021146 0.000034871
5312 64 1 -0.000002813 -0.000002712 0.000003240
5313 65 1 -0.000002787 -0.000001881 0.000005036
5314 66 8 0.001007893 0.000500246 -0.000309865
5315 67 8 0.000401387 0.000558745 0.000412246
5316 68 6 0.000009137 -0.000226943 -0.000184367
5317 69 1 -0.000026961 -0.000036457 0.000008701
5318 70 1 0.000018340 -0.000031314 -0.000054902
5319 71 1 -0.000016295 -0.000029229 -0.000007440
5320 -------------------------------------------------------------------
5321 Cartesian Forces: Max 0.002048197 RMS 0.000297727
5322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
5323 Pt 15 Step number 1 out of a maximum of 20
5324 Modified Bulirsch-Stoer Extrapolation Cycles:
5325 EPS = 0.000010000000000
5326 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 2.38D-05
5327 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 1.59D-05
5328 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 1.25D-07
5329 Maximum DWI energy std dev = 0.000000591 at pt 24
5330 Maximum DWI gradient std dev = 0.068356860 at pt 29
5331 CORRECTOR INTEGRATION CONVERGENCE:
5332 Recorrection delta-x convergence threshold: 0.010000
5333 Delta-x Convergence Met
5334 Point Number: 15 Path Number: 1
5335 CHANGE IN THE REACTION COORDINATE = 0.13739
5336 NET REACTION COORDINATE UP TO THIS POINT = 2.05902
5337 # OF POINTS ALONG THE PATH = 15
5338 # OF STEPS = 1
5339
5340 Calculating another point on the path.
5341 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
5342 Symmetry turned off by external request.
5343 Stoichiometry C19H41KO9Si
5344 Framework group C1[X(C19H41KO9Si)]
5345 Deg. of freedom 207
5346 Full point group C1 NOp 1
5347 Input orientation:
5348 ---------------------------------------------------------------------
5349 Center Atomic Atomic Coordinates (Angstroms)
5350 Number Number Type X Y Z
5351 ---------------------------------------------------------------------
5352 1 6 0 2.021359 2.836343 -0.749397
5353 2 6 0 0.890143 2.836388 0.177632
5354 3 6 0 -0.380580 3.105292 -0.180155
5355 4 19 0 0.211935 -0.763900 0.461795
5356 5 6 0 -3.326153 1.051789 0.967462
5357 6 14 0 -3.210456 1.359198 -0.938699
5358 7 6 0 -3.087974 -0.149092 -2.130266
5359 8 8 0 -3.083385 2.990603 -1.582247
5360 9 1 0 -1.619374 1.426068 -0.869001
5361 10 1 0 -4.791845 1.456005 -1.057170
5362 11 1 0 -4.161075 0.386025 1.227499
5363 12 1 0 -2.402546 0.665098 1.417742
5364 13 1 0 -3.534564 2.020753 1.447517
5365 14 1 0 -2.249597 -0.808412 -1.886060
5366 15 1 0 -4.010103 -0.745142 -2.187607
5367 16 1 0 -2.897993 0.259025 -3.135665
5368 17 1 0 1.155548 2.663267 1.215741
5369 18 1 0 -1.164370 3.173734 0.564999
5370 19 1 0 -0.669196 3.361658 -1.189846
5371 20 6 0 -4.215594 3.744933 -1.965638
5372 21 1 0 -3.866161 4.715165 -2.344164
5373 22 1 0 -4.796843 3.253717 -2.760820
5374 23 1 0 -4.900920 3.929572 -1.124404
5375 24 8 0 2.199624 -0.224283 2.546994
5376 25 8 0 -0.450558 -0.896825 3.302898
5377 26 8 0 -1.766267 -2.662583 1.522653
5378 27 8 0 -1.021520 -2.721854 -1.184020
5379 28 8 0 1.498140 -1.829809 -2.000897
5380 29 8 0 2.916810 -0.241216 -0.162944
5381 30 6 0 -2.382988 -2.186995 2.715263
5382 31 1 0 -2.941633 -1.265308 2.509996
5383 32 1 0 -3.085137 -2.940916 3.102444
5384 33 6 0 -1.314541 -1.936897 3.751180
5385 34 1 0 -0.730417 -2.853245 3.922805
5386 35 1 0 -1.794078 -1.648187 4.698634
5387 36 6 0 0.573563 -0.611872 4.249375
5388 37 1 0 0.134178 -0.190166 5.166055
5389 38 1 0 1.104880 -1.538279 4.513000
5390 39 6 0 1.546083 0.379531 3.657612
5391 40 1 0 2.281460 0.656836 4.427321
5392 41 1 0 1.022598 1.293285 3.338026
5393 42 6 0 3.290023 0.556193 2.062530
5394 43 1 0 2.948649 1.558439 1.781347
5395 44 1 0 4.057462 0.655453 2.845218
5396 45 6 0 3.897025 -0.127790 0.861939
5397 46 1 0 4.269663 -1.128241 1.129029
5398 47 1 0 4.742157 0.479755 0.508875
5399 48 6 0 3.475858 -0.650517 -1.403195
5400 49 1 0 4.205158 0.096607 -1.749911
5401 50 1 0 3.995212 -1.613183 -1.283655
5402 51 6 0 2.368502 -0.785322 -2.420839
5403 52 1 0 2.807012 -1.023598 -3.401682
5404 53 1 0 1.808290 0.156316 -2.509532
5405 54 6 0 0.464537 -2.102552 -2.939646
5406 55 1 0 -0.128330 -1.194950 -3.122297
5407 56 1 0 0.895975 -2.435791 -3.895721
5408 57 6 0 -0.416539 -3.194825 -2.380149
5409 58 1 0 0.174276 -4.099200 -2.171584
5410 59 1 0 -1.189756 -3.445790 -3.121534
5411 60 6 0 -1.999381 -3.609679 -0.659474
5412 61 1 0 -2.738436 -3.858372 -1.435632
5413 62 1 0 -1.519231 -4.540792 -0.323076
5414 63 6 0 -2.710488 -2.935467 0.490595
5415 64 1 0 -3.496088 -3.608707 0.865218
5416 65 1 0 -3.181350 -2.001228 0.156455
5417 66 8 0 3.197474 2.893759 -0.403337
5418 67 8 0 1.653179 2.787040 -2.054135
5419 68 6 0 2.708867 2.946822 -3.015896
5420 69 1 0 2.225176 2.882064 -3.990482
5421 70 1 0 3.191955 3.919873 -2.892264
5422 71 1 0 3.455610 2.156710 -2.906324
5423 ---------------------------------------------------------------------
5424 Rotational constants (GHZ): 0.1230199 0.1138231 0.0953633
5425 Standard basis: 6-31+G(d) (6D, 7F)
5426 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
5427 130 alpha electrons 130 beta electrons
5428 nuclear repulsion energy 4062.6535824201 Hartrees.
5429 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
5430 Integral buffers will be 131072 words long.
5431 Raffenetti 2 integral format.
5432 Two-electron integral symmetry is turned off.
5433 Nuclear repulsion after empirical dispersion term = 4062.5099198666 Hartrees.
5434 Force inversion solution in PCM.
5435 ------------------------------------------------------------------------------
5436 Polarizable Continuum Model (PCM)
5437 =================================
5438 Model : PCM.
5439 Atomic radii : UFF (Universal Force Field).
5440 Polarization charges : Total charges.
5441 Charge compensation : None.
5442 Solution method : Matrix inversion.
5443 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
5444 Cavity algorithm : GePol (No added spheres)
5445 Default sphere list used, NSphG= 71.
5446 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
5447 Smoothing algorithm: York/Karplus (Gamma=1.0000).
5448 Polarization charges: spherical gaussians, with
5449 point-specific exponents (IZeta= 3).
5450 Self-potential: point-specific (ISelfS= 7).
5451 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
5452 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
5453 Cavity 1st derivative terms included.
5454 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
5455 ------------------------------------------------------------------------------
5456 One-electron integrals computed using PRISM.
5457 NBasis= 664 RedAO= T EigKep= 3.57D-06 NBF= 664
5458 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
5459 Initial guess from the checkpoint file: "irc_s_forward.chk"
5460 B after Tr= -0.000092 -0.000082 0.000013
5461 Rot= 1.000000 0.000003 -0.000008 0.000004 Ang= 0.00 deg.
5462 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
5463 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
5464 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
5465 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
5466 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
5467 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
5468 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
5469 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
5470 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
5471 Symmetry not used in FoFCou.
5472 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
5473 Requested convergence on MAX density matrix=1.00D-06.
5474 Requested convergence on energy=1.00D-06.
5475 No special actions if energy rises.
5476 Inv3: Mode=1 IEnd= 60507243.
5477 Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 4460.
5478 Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3391 1515.
5479 Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 4460.
5480 Iteration 1 A^-1*A deviation from orthogonality is 3.82D-14 for 3467 3438.
5481 Error on total polarization charges = 0.02668
5482 SCF Done: E(UB3LYP) = -2315.29751295 A.U. after 11 cycles
5483 NFock= 11 Conv=0.15D-08 -V/T= 2.0067
5484 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
5485 <L.S>= 0.00000000000
5486 Annihilation of the first spin contaminant:
5487 S**2 before annihilation -0.0000, after 0.0000
5488 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
5489 Range of M.O.s used for correlation: 1 664
5490 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
5491 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
5492
5493 **** Warning!!: The largest alpha MO coefficient is 0.76533400D+02
5494
5495
5496 **** Warning!!: The largest beta MO coefficient is 0.76533400D+02
5497
5498 Symmetrizing basis deriv contribution to polar:
5499 IMax=3 JMax=2 DiffMx= 0.00D+00
5500 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
5501 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
5502 -------------------------------------------------------------------
5503 Center Atomic Forces (Hartrees/Bohr)
5504 Number Number X Y Z
5505 -------------------------------------------------------------------
5506 1 6 0.000566650 0.000649350 0.000180943
5507 2 6 0.001331819 0.001091666 0.000548307
5508 3 6 0.000345815 0.000895014 0.000506725
5509 4 19 -0.000650440 -0.000046498 -0.000246593
5510 5 6 -0.000451249 -0.000463099 -0.000264501
5511 6 14 -0.001174339 -0.001418729 -0.000733612
5512 7 6 -0.001961936 -0.000800160 -0.000229685
5513 8 8 0.000361220 -0.000700353 -0.000297266
5514 9 1 0.000383881 -0.000054328 -0.000050219
5515 10 1 -0.000021350 0.000040152 0.000001822
5516 11 1 -0.000063303 -0.000027486 -0.000015745
5517 12 1 -0.000055362 -0.000058392 0.000003037
5518 13 1 -0.000032187 -0.000036371 -0.000032973
5519 14 1 -0.000153243 -0.000160906 -0.000048120
5520 15 1 -0.000267359 -0.000077963 0.000015409
5521 16 1 -0.000209079 -0.000076565 -0.000059327
5522 17 1 0.000125111 0.000118917 0.000046011
5523 18 1 0.000168729 0.000085365 0.000046269
5524 19 1 0.000134971 -0.000016331 0.000295548
5525 20 6 0.000423830 -0.000005346 0.000144561
5526 21 1 0.000054394 -0.000006487 0.000023401
5527 22 1 0.000009678 0.000034650 0.000019033
5528 23 1 0.000054173 0.000004862 0.000022585
5529 24 8 -0.000078257 0.000040950 -0.000061216
5530 25 8 0.000000859 -0.000007198 0.000003208
5531 26 8 -0.000032198 -0.000057255 0.000040333
5532 27 8 -0.000052525 -0.000004492 0.000063118
5533 28 8 -0.000035113 0.000005891 0.000018488
5534 29 8 -0.000018342 0.000407944 -0.000072965
5535 30 6 -0.000008845 -0.000024797 0.000032280
5536 31 1 -0.000001874 -0.000002546 0.000001448
5537 32 1 0.000000073 -0.000000918 0.000004342
5538 33 6 0.000000632 -0.000001052 0.000015768
5539 34 1 -0.000000324 0.000000310 0.000001973
5540 35 1 0.000000364 0.000001047 0.000000966
5541 36 6 0.000012619 -0.000023460 0.000000398
5542 37 1 0.000001403 -0.000004172 0.000001083
5543 38 1 0.000000752 -0.000002923 -0.000002122
5544 39 6 0.000011617 -0.000013821 0.000017345
5545 40 1 0.000004645 -0.000007954 0.000001198
5546 41 1 0.000002541 0.000002304 0.000008514
5547 42 6 0.000081662 -0.000088986 0.000083674
5548 43 1 0.000023024 0.000000772 0.000021323
5549 44 1 0.000009890 -0.000031109 0.000011892
5550 45 6 -0.000027607 -0.000026547 -0.000002818
5551 46 1 -0.000021320 -0.000013793 -0.000011754
5552 47 1 0.000008936 -0.000014353 0.000009957
5553 48 6 -0.000040396 0.000042778 0.000020451
5554 49 1 0.000005353 -0.000011105 -0.000006961
5555 50 1 -0.000014292 -0.000001829 0.000017065
5556 51 6 -0.000010152 -0.000012279 -0.000003047
5557 52 1 0.000000965 -0.000005946 0.000000970
5558 53 1 -0.000001035 -0.000001728 -0.000005834
5559 54 6 -0.000087213 0.000084643 0.000060286
5560 55 1 -0.000011186 0.000009751 0.000015399
5561 56 1 -0.000013924 0.000015320 0.000000075
5562 57 6 -0.000056927 0.000042906 0.000017090
5563 58 1 -0.000003926 0.000003619 -0.000003704
5564 59 1 -0.000006623 0.000005924 0.000002557
5565 60 6 -0.000057580 -0.000009474 0.000018972
5566 61 1 -0.000004922 0.000003604 0.000000412
5567 62 1 -0.000007060 -0.000002336 -0.000000998
5568 63 6 -0.000040731 -0.000029192 0.000038774
5569 64 1 -0.000003244 -0.000001657 0.000002580
5570 65 1 -0.000004200 0.000000192 0.000003881
5571 66 8 0.001161241 0.000529475 -0.000271776
5572 67 8 0.000404629 0.000556542 0.000268554
5573 68 6 0.000006378 -0.000227115 -0.000165084
5574 69 1 -0.000031522 -0.000038395 0.000001273
5575 70 1 0.000024946 -0.000026077 -0.000060571
5576 71 1 -0.000011613 -0.000032422 -0.000012410
5577 -------------------------------------------------------------------
5578 Cartesian Forces: Max 0.001961936 RMS 0.000296407
5579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
5580 Pt 16 Step number 1 out of a maximum of 20
5581 Modified Bulirsch-Stoer Extrapolation Cycles:
5582 EPS = 0.000010000000000
5583 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 6.75D-05
5584 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 4.50D-05
5585 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 2.39D-07
5586 Maximum DWI energy std dev = 0.000000889 at pt 24
5587 Maximum DWI gradient std dev = 0.140892515 at pt 58
5588 CORRECTOR INTEGRATION CONVERGENCE:
5589 Recorrection delta-x convergence threshold: 0.010000
5590 Delta-x Convergence NOT Met
5591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
5592 Symmetry turned off by external request.
5593 Stoichiometry C19H41KO9Si
5594 Framework group C1[X(C19H41KO9Si)]
5595 Deg. of freedom 207
5596 Full point group C1 NOp 1
5597 Input orientation:
5598 ---------------------------------------------------------------------
5599 Center Atomic Atomic Coordinates (Angstroms)
5600 Number Number Type X Y Z
5601 ---------------------------------------------------------------------
5602 1 6 0 2.021286 2.836386 -0.749181
5603 2 6 0 0.890446 2.836400 0.177653
5604 3 6 0 -0.381048 3.104673 -0.180364
5605 4 19 0 0.211957 -0.763889 0.461800
5606 5 6 0 -3.326053 1.051855 0.967393
5607 6 14 0 -3.210836 1.359219 -0.938743
5608 7 6 0 -3.088038 -0.149064 -2.130273
5609 8 8 0 -3.083267 2.990497 -1.582191
5610 9 1 0 -1.616189 1.427189 -0.868672
5611 10 1 0 -4.791840 1.456068 -1.057118
5612 11 1 0 -4.161144 0.386156 1.227221
5613 12 1 0 -2.402675 0.664984 1.417923
5614 13 1 0 -3.534596 2.020776 1.447420
5615 14 1 0 -2.250094 -0.809091 -1.886122
5616 15 1 0 -4.010637 -0.744773 -2.187690
5617 16 1 0 -2.898144 0.258934 -3.135759
5618 17 1 0 1.155890 2.663484 1.215805
5619 18 1 0 -1.164004 3.174545 0.565227
5620 19 1 0 -0.668761 3.362698 -1.189341
5621 20 6 0 -4.215557 3.744926 -1.965609
5622 21 1 0 -3.866056 4.715122 -2.344111
5623 22 1 0 -4.796793 3.253732 -2.760775
5624 23 1 0 -4.900819 3.929566 -1.124347
5625 24 8 0 2.199626 -0.224282 2.547000
5626 25 8 0 -0.450554 -0.896821 3.302898
5627 26 8 0 -1.766264 -2.662572 1.522651
5628 27 8 0 -1.021515 -2.721838 -1.184019
5629 28 8 0 1.498141 -1.829805 -2.000897
5630 29 8 0 2.916826 -0.241213 -0.162943
5631 30 6 0 -2.382981 -2.186989 2.715264
5632 31 1 0 -2.941628 -1.265301 2.509999
5633 32 1 0 -3.085139 -2.940899 3.102442
5634 33 6 0 -1.314534 -1.936888 3.751181
5635 34 1 0 -0.730421 -2.853242 3.922809
5636 35 1 0 -1.794076 -1.648177 4.698632
5637 36 6 0 0.573575 -0.611870 4.249380
5638 37 1 0 0.134183 -0.190173 5.166060
5639 38 1 0 1.104883 -1.538285 4.512997
5640 39 6 0 1.546096 0.379532 3.657615
5641 40 1 0 2.281476 0.656818 4.427331
5642 41 1 0 1.022616 1.293295 3.338048
5643 42 6 0 3.290045 0.556194 2.062540
5644 43 1 0 2.948711 1.558452 1.781379
5645 44 1 0 4.057493 0.655355 2.845245
5646 45 6 0 3.897027 -0.127792 0.861938
5647 46 1 0 4.269632 -1.128267 1.129014
5648 47 1 0 4.742178 0.479734 0.508895
5649 48 6 0 3.475864 -0.650510 -1.403181
5650 49 1 0 4.205178 0.096587 -1.749918
5651 50 1 0 3.995189 -1.613198 -1.283624
5652 51 6 0 2.368518 -0.785309 -2.420838
5653 52 1 0 2.807030 -1.023621 -3.401673
5654 53 1 0 1.808315 0.156329 -2.509538
5655 54 6 0 0.464545 -2.102535 -2.939638
5656 55 1 0 -0.128340 -1.194931 -3.122268
5657 56 1 0 0.895956 -2.435750 -3.895731
5658 57 6 0 -0.416532 -3.194814 -2.380155
5659 58 1 0 0.174272 -4.099194 -2.171597
5660 59 1 0 -1.189765 -3.445768 -3.121528
5661 60 6 0 -1.999381 -3.609666 -0.659476
5662 61 1 0 -2.738437 -3.858343 -1.435640
5663 62 1 0 -1.519249 -4.540788 -0.323082
5664 63 6 0 -2.710480 -2.935453 0.490595
5665 64 1 0 -3.496101 -3.608673 0.865209
5666 65 1 0 -3.181337 -2.001206 0.156451
5667 66 8 0 3.197643 2.893760 -0.403352
5668 67 8 0 1.653185 2.787054 -2.054209
5669 68 6 0 2.708852 2.946816 -3.015879
5670 69 1 0 2.225157 2.882035 -3.990483
5671 70 1 0 3.192016 3.919857 -2.892378
5672 71 1 0 3.455620 2.156697 -2.906382
5673 ---------------------------------------------------------------------
5674 Rotational constants (GHZ): 0.1230203 0.1138224 0.0953624
5675 Standard basis: 6-31+G(d) (6D, 7F)
5676 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
5677 130 alpha electrons 130 beta electrons
5678 nuclear repulsion energy 4062.6314181822 Hartrees.
5679 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
5680 Integral buffers will be 131072 words long.
5681 Raffenetti 2 integral format.
5682 Two-electron integral symmetry is turned off.
5683 Nuclear repulsion after empirical dispersion term = 4062.4877565062 Hartrees.
5684 Force inversion solution in PCM.
5685 ------------------------------------------------------------------------------
5686 Polarizable Continuum Model (PCM)
5687 =================================
5688 Model : PCM.
5689 Atomic radii : UFF (Universal Force Field).
5690 Polarization charges : Total charges.
5691 Charge compensation : None.
5692 Solution method : Matrix inversion.
5693 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
5694 Cavity algorithm : GePol (No added spheres)
5695 Default sphere list used, NSphG= 71.
5696 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
5697 Smoothing algorithm: York/Karplus (Gamma=1.0000).
5698 Polarization charges: spherical gaussians, with
5699 point-specific exponents (IZeta= 3).
5700 Self-potential: point-specific (ISelfS= 7).
5701 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
5702 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
5703 Cavity 1st derivative terms included.
5704 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
5705 ------------------------------------------------------------------------------
5706 One-electron integrals computed using PRISM.
5707 NBasis= 664 RedAO= T EigKep= 3.57D-06 NBF= 664
5708 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
5709 Initial guess from the checkpoint file: "irc_s_forward.chk"
5710 B after Tr= 0.000005 0.000004 0.000002
5711 Rot= 1.000000 -0.000000 -0.000000 0.000002 Ang= -0.00 deg.
5712 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
5713 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
5714 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
5715 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
5716 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
5717 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
5718 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
5719 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
5720 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
5721 Symmetry not used in FoFCou.
5722 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
5723 Requested convergence on MAX density matrix=1.00D-06.
5724 Requested convergence on energy=1.00D-06.
5725 No special actions if energy rises.
5726 Inv3: Mode=1 IEnd= 60507243.
5727 Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 4484.
5728 Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 4460 3081.
5729 Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 4484.
5730 Iteration 1 A^-1*A deviation from orthogonality is 2.24D-14 for 3474 3438.
5731 Error on total polarization charges = 0.02667
5732 SCF Done: E(UB3LYP) = -2315.29751457 A.U. after 10 cycles
5733 NFock= 10 Conv=0.11D-08 -V/T= 2.0067
5734 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
5735 <L.S>= 0.00000000000
5736 Annihilation of the first spin contaminant:
5737 S**2 before annihilation -0.0000, after 0.0000
5738 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
5739 Range of M.O.s used for correlation: 1 664
5740 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
5741 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
5742
5743 **** Warning!!: The largest alpha MO coefficient is 0.76638724D+02
5744
5745
5746 **** Warning!!: The largest beta MO coefficient is 0.76638724D+02
5747
5748 Symmetrizing basis deriv contribution to polar:
5749 IMax=3 JMax=2 DiffMx= 0.00D+00
5750 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
5751 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
5752 -------------------------------------------------------------------
5753 Center Atomic Forces (Hartrees/Bohr)
5754 Number Number X Y Z
5755 -------------------------------------------------------------------
5756 1 6 0.000775101 0.000650053 0.000055968
5757 2 6 0.000804312 0.001144964 0.000481303
5758 3 6 0.001084069 0.000827430 0.000884876
5759 4 19 -0.000644025 -0.000032906 -0.000250762
5760 5 6 -0.000458945 -0.000475504 -0.000286554
5761 6 14 -0.000690715 -0.001344694 -0.000703435
5762 7 6 -0.001993672 -0.000857120 -0.000234286
5763 8 8 0.000336629 -0.000723776 -0.000291635
5764 9 1 -0.000181651 -0.000127524 -0.000063298
5765 10 1 -0.000030960 0.000026901 0.000001786
5766 11 1 -0.000044316 -0.000017922 -0.000029685
5767 12 1 -0.000044507 -0.000046194 -0.000014001
5768 13 1 -0.000022669 -0.000026396 -0.000030689
5769 14 1 -0.000179060 -0.000091181 -0.000061746
5770 15 1 -0.000164082 0.000004659 0.000047886
5771 16 1 -0.000186670 -0.000086536 -0.000033141
5772 17 1 0.000099490 0.000115011 0.000030347
5773 18 1 0.000027953 0.000036978 0.000101385
5774 19 1 -0.000004249 0.000005625 -0.000029944
5775 20 6 0.000457253 -0.000029106 0.000163758
5776 21 1 0.000060621 -0.000006683 0.000023343
5777 22 1 0.000008793 0.000027797 0.000012314
5778 23 1 0.000053349 0.000004553 0.000026587
5779 24 8 -0.000076794 0.000044587 -0.000064270
5780 25 8 0.000001180 -0.000006644 0.000005362
5781 26 8 -0.000033825 -0.000058206 0.000041815
5782 27 8 -0.000056876 -0.000007103 0.000061741
5783 28 8 -0.000031518 0.000006748 0.000018063
5784 29 8 -0.000021458 0.000409463 -0.000071206
5785 30 6 -0.000009143 -0.000023980 0.000030950
5786 31 1 -0.000001835 -0.000003001 0.000002050
5787 32 1 0.000000199 -0.000002013 0.000004522
5788 33 6 -0.000000129 -0.000001023 0.000015885
5789 34 1 0.000000413 0.000000139 0.000002091
5790 35 1 0.000000373 0.000000747 0.000001250
5791 36 6 0.000009653 -0.000024940 -0.000001839
5792 37 1 0.000001745 -0.000003577 0.000001230
5793 38 1 0.000001045 -0.000002280 -0.000002401
5794 39 6 0.000012455 -0.000014196 0.000019854
5795 40 1 0.000003975 -0.000007454 0.000000572
5796 41 1 0.000002940 0.000002222 0.000007135
5797 42 6 0.000085526 -0.000098650 0.000089728
5798 43 1 0.000020896 0.000001602 0.000020015
5799 44 1 0.000006463 -0.000027286 0.000006832
5800 45 6 -0.000028613 -0.000033404 -0.000002451
5801 46 1 -0.000019407 -0.000010270 -0.000009547
5802 47 1 0.000009318 -0.000012983 0.000008106
5803 48 6 -0.000040185 0.000035394 0.000018496
5804 49 1 0.000005961 -0.000008694 -0.000005342
5805 50 1 -0.000012900 -0.000000099 0.000014413
5806 51 6 -0.000012416 -0.000014424 -0.000002253
5807 52 1 0.000001458 -0.000004435 0.000001951
5808 53 1 -0.000001013 -0.000001463 -0.000005057
5809 54 6 -0.000093805 0.000090370 0.000059163
5810 55 1 -0.000007920 0.000007520 0.000015810
5811 56 1 -0.000011905 0.000014468 -0.000000583
5812 57 6 -0.000059032 0.000044407 0.000018004
5813 58 1 -0.000003438 0.000002951 -0.000002285
5814 59 1 -0.000005289 0.000005588 0.000001458
5815 60 6 -0.000057496 -0.000007862 0.000017657
5816 61 1 -0.000005084 0.000002631 0.000000921
5817 62 1 -0.000005397 -0.000002354 -0.000001423
5818 63 6 -0.000042498 -0.000026131 0.000038696
5819 64 1 -0.000002759 -0.000002907 0.000003320
5820 65 1 -0.000003265 -0.000002418 0.000005297
5821 66 8 0.001034511 0.000522913 -0.000302502
5822 67 8 0.000388762 0.000561113 0.000373251
5823 68 6 0.000013250 -0.000231170 -0.000176670
5824 69 1 -0.000026018 -0.000036956 0.000004518
5825 70 1 0.000022383 -0.000025689 -0.000054449
5826 71 1 -0.000014540 -0.000029682 -0.000008260
5827 -------------------------------------------------------------------
5828 Cartesian Forces: Max 0.001993672 RMS 0.000290639
5829 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
5830 Error in corrector energy = -0.0000012457
5831 Magnitude of corrector gradient = 0.0042709040
5832 Magnitude of analytic gradient = 0.0042417330
5833 Magnitude of difference = 0.0005630886
5834 Angle between gradients (degrees)= 7.5753
5835 Pt 16 Step number 2 out of a maximum of 20
5836 Modified Bulirsch-Stoer Extrapolation Cycles:
5837 EPS = 0.000010000000000
5838 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 2.62D-05
5839 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 1.75D-05
5840 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 1.28D-07
5841 Maximum DWI energy std dev = 0.000000697 at pt 28
5842 Maximum DWI gradient std dev = 0.077038392 at pt 29
5843 CORRECTOR INTEGRATION CONVERGENCE:
5844 Recorrection delta-x convergence threshold: 0.010000
5845 Delta-x Convergence Met
5846 Point Number: 16 Path Number: 1
5847 CHANGE IN THE REACTION COORDINATE = 0.13739
5848 NET REACTION COORDINATE UP TO THIS POINT = 2.19641
5849 # OF POINTS ALONG THE PATH = 16
5850 # OF STEPS = 2
5851
5852 Calculating another point on the path.
5853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
5854 Symmetry turned off by external request.
5855 Stoichiometry C19H41KO9Si
5856 Framework group C1[X(C19H41KO9Si)]
5857 Deg. of freedom 207
5858 Full point group C1 NOp 1
5859 Input orientation:
5860 ---------------------------------------------------------------------
5861 Center Atomic Atomic Coordinates (Angstroms)
5862 Number Number Type X Y Z
5863 ---------------------------------------------------------------------
5864 1 6 0 2.024931 2.839680 -0.748758
5865 2 6 0 0.895181 2.842020 0.180147
5866 3 6 0 -0.376687 3.108884 -0.176412
5867 4 19 0 0.210980 -0.763909 0.461415
5868 5 6 0 -3.328319 1.049486 0.965983
5869 6 14 0 -3.212582 1.356318 -0.940251
5870 7 6 0 -3.097821 -0.153233 -2.131426
5871 8 8 0 -3.081948 2.987798 -1.583333
5872 9 1 0 -1.617715 1.420163 -0.872211
5873 10 1 0 -4.793773 1.458009 -1.057061
5874 11 1 0 -4.164207 0.384737 1.225791
5875 12 1 0 -2.405544 0.661924 1.417164
5876 13 1 0 -3.536178 2.018847 1.445420
5877 14 1 0 -2.260824 -0.815530 -1.889876
5878 15 1 0 -4.022458 -0.746181 -2.185202
5879 16 1 0 -2.910453 0.253458 -3.137923
5880 17 1 0 1.162511 2.670742 1.218091
5881 18 1 0 -1.159239 3.176972 0.569798
5882 19 1 0 -0.666558 3.362421 -1.185860
5883 20 6 0 -4.213219 3.744835 -1.964826
5884 21 1 0 -3.862223 4.714772 -2.342647
5885 22 1 0 -4.796204 3.255629 -2.759946
5886 23 1 0 -4.897354 3.929902 -1.122737
5887 24 8 0 2.199349 -0.224114 2.546769
5888 25 8 0 -0.450547 -0.896838 3.302919
5889 26 8 0 -1.766379 -2.662780 1.522806
5890 27 8 0 -1.021734 -2.721825 -1.183799
5891 28 8 0 1.498032 -1.829749 -2.000821
5892 29 8 0 2.916763 -0.239664 -0.163206
5893 30 6 0 -2.383019 -2.187110 2.715424
5894 31 1 0 -2.941741 -1.265485 2.510123
5895 32 1 0 -3.085112 -2.941018 3.102728
5896 33 6 0 -1.314525 -1.936892 3.751263
5897 34 1 0 -0.730392 -2.853223 3.922937
5898 35 1 0 -1.794043 -1.648127 4.698711
5899 36 6 0 0.573629 -0.611982 4.249375
5900 37 1 0 0.134291 -0.190397 5.166134
5901 38 1 0 1.104949 -1.538430 4.512856
5902 39 6 0 1.546156 0.379473 3.657710
5903 40 1 0 2.281735 0.656365 4.427377
5904 41 1 0 1.022796 1.293437 3.338506
5905 42 6 0 3.290463 0.555733 2.062978
5906 43 1 0 2.950044 1.558548 1.782646
5907 44 1 0 4.057971 0.653634 2.845786
5908 45 6 0 3.896903 -0.127928 0.861935
5909 46 1 0 4.268410 -1.128979 1.128383
5910 47 1 0 4.742779 0.478931 0.509451
5911 48 6 0 3.475682 -0.650300 -1.403085
5912 49 1 0 4.205562 0.096035 -1.750286
5913 50 1 0 3.994380 -1.613215 -1.282669
5914 51 6 0 2.368472 -0.785351 -2.420842
5915 52 1 0 2.807116 -1.023884 -3.401564
5916 53 1 0 1.808256 0.156257 -2.509859
5917 54 6 0 0.464104 -2.102070 -2.939341
5918 55 1 0 -0.128876 -1.194379 -3.121308
5919 56 1 0 0.895193 -2.434814 -3.895740
5920 57 6 0 -0.416815 -3.194564 -2.380063
5921 58 1 0 0.174058 -4.098952 -2.171748
5922 59 1 0 -1.190098 -3.445393 -3.121424
5923 60 6 0 -1.999653 -3.609693 -0.659388
5924 61 1 0 -2.738738 -3.858167 -1.435584
5925 62 1 0 -1.519579 -4.540903 -0.323166
5926 63 6 0 -2.710681 -2.935585 0.490790
5927 64 1 0 -3.496265 -3.608846 0.865409
5928 65 1 0 -3.181563 -2.001321 0.156774
5929 66 8 0 3.201675 2.895808 -0.404440
5930 67 8 0 1.654695 2.789196 -2.052874
5931 68 6 0 2.708965 2.945695 -3.016718
5932 69 1 0 2.223443 2.879686 -3.990322
5933 70 1 0 3.193577 3.918348 -2.895856
5934 71 1 0 3.454811 2.154764 -2.906934
5935 ---------------------------------------------------------------------
5936 Rotational constants (GHZ): 0.1230293 0.1137451 0.0953177
5937 Standard basis: 6-31+G(d) (6D, 7F)
5938 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
5939 130 alpha electrons 130 beta electrons
5940 nuclear repulsion energy 4061.9515251859 Hartrees.
5941 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
5942 Integral buffers will be 131072 words long.
5943 Raffenetti 2 integral format.
5944 Two-electron integral symmetry is turned off.
5945 Nuclear repulsion after empirical dispersion term = 4061.8079302405 Hartrees.
5946 Force inversion solution in PCM.
5947 ------------------------------------------------------------------------------
5948 Polarizable Continuum Model (PCM)
5949 =================================
5950 Model : PCM.
5951 Atomic radii : UFF (Universal Force Field).
5952 Polarization charges : Total charges.
5953 Charge compensation : None.
5954 Solution method : Matrix inversion.
5955 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
5956 Cavity algorithm : GePol (No added spheres)
5957 Default sphere list used, NSphG= 71.
5958 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
5959 Smoothing algorithm: York/Karplus (Gamma=1.0000).
5960 Polarization charges: spherical gaussians, with
5961 point-specific exponents (IZeta= 3).
5962 Self-potential: point-specific (ISelfS= 7).
5963 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
5964 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
5965 Cavity 1st derivative terms included.
5966 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
5967 ------------------------------------------------------------------------------
5968 One-electron integrals computed using PRISM.
5969 NBasis= 664 RedAO= T EigKep= 3.57D-06 NBF= 664
5970 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
5971 Initial guess from the checkpoint file: "irc_s_forward.chk"
5972 B after Tr= -0.000062 -0.000057 0.000019
5973 Rot= 1.000000 0.000002 -0.000007 0.000006 Ang= 0.00 deg.
5974 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
5975 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
5976 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
5977 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
5978 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
5979 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
5980 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
5981 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
5982 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
5983 Symmetry not used in FoFCou.
5984 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
5985 Requested convergence on MAX density matrix=1.00D-06.
5986 Requested convergence on energy=1.00D-06.
5987 No special actions if energy rises.
5988 Inv3: Mode=1 IEnd= 60480300.
5989 Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 4475.
5990 Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 4475 1122.
5991 Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 4475.
5992 Iteration 1 A^-1*A deviation from orthogonality is 2.21D-14 for 3475 3439.
5993 Error on total polarization charges = 0.02668
5994 SCF Done: E(UB3LYP) = -2315.29767781 A.U. after 10 cycles
5995 NFock= 10 Conv=0.35D-08 -V/T= 2.0067
5996 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
5997 <L.S>= 0.00000000000
5998 Annihilation of the first spin contaminant:
5999 S**2 before annihilation -0.0000, after -0.0000
6000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
6001 Range of M.O.s used for correlation: 1 664
6002 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
6003 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
6004
6005 **** Warning!!: The largest alpha MO coefficient is 0.75497353D+02
6006
6007
6008 **** Warning!!: The largest beta MO coefficient is 0.75497353D+02
6009
6010 Symmetrizing basis deriv contribution to polar:
6011 IMax=3 JMax=2 DiffMx= 0.00D+00
6012 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
6013 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
6014 -------------------------------------------------------------------
6015 Center Atomic Forces (Hartrees/Bohr)
6016 Number Number X Y Z
6017 -------------------------------------------------------------------
6018 1 6 0.000803885 0.000644124 0.000016259
6019 2 6 0.000685049 0.001109074 0.000453296
6020 3 6 0.001209775 0.000747984 0.000907707
6021 4 19 -0.000618405 0.000002002 -0.000247571
6022 5 6 -0.000459177 -0.000481912 -0.000287057
6023 6 14 -0.000595083 -0.001301995 -0.000675439
6024 7 6 -0.001960501 -0.000841900 -0.000201516
6025 8 8 0.000325813 -0.000717729 -0.000302053
6026 9 1 -0.000284949 -0.000150561 -0.000069341
6027 10 1 -0.000029661 0.000021263 -0.000000755
6028 11 1 -0.000038031 -0.000018642 -0.000027737
6029 12 1 -0.000039541 -0.000041249 -0.000022278
6030 13 1 -0.000019633 -0.000024054 -0.000027102
6031 14 1 -0.000172837 -0.000070757 -0.000060784
6032 15 1 -0.000135755 0.000015354 0.000063429
6033 16 1 -0.000183684 -0.000077431 -0.000037803
6034 17 1 0.000088683 0.000112728 0.000023254
6035 18 1 -0.000009884 0.000018363 0.000114494
6036 19 1 -0.000027926 -0.000004598 -0.000080050
6037 20 6 0.000490221 -0.000027697 0.000164012
6038 21 1 0.000063619 -0.000008599 0.000023056
6039 22 1 0.000013996 0.000030890 0.000015846
6040 23 1 0.000056614 0.000005389 0.000025703
6041 24 8 -0.000075054 0.000043865 -0.000064928
6042 25 8 -0.000002397 -0.000006913 0.000007237
6043 26 8 -0.000035134 -0.000058068 0.000044208
6044 27 8 -0.000072780 0.000003478 0.000054296
6045 28 8 -0.000035044 0.000013633 0.000018550
6046 29 8 -0.000020451 0.000402334 -0.000071327
6047 30 6 -0.000010230 -0.000028521 0.000034043
6048 31 1 -0.000002251 -0.000003581 0.000002667
6049 32 1 0.000000528 -0.000002957 0.000004803
6050 33 6 -0.000000228 -0.000004043 0.000017634
6051 34 1 0.000000851 0.000000003 0.000002085
6052 35 1 0.000000495 0.000000278 0.000001554
6053 36 6 0.000006945 -0.000024631 -0.000003309
6054 37 1 0.000001756 -0.000003312 0.000001177
6055 38 1 0.000001031 -0.000002000 -0.000002489
6056 39 6 0.000009843 -0.000014174 0.000017398
6057 40 1 0.000003358 -0.000006820 0.000000155
6058 41 1 0.000001962 0.000002013 0.000006569
6059 42 6 0.000081457 -0.000098048 0.000087254
6060 43 1 0.000019161 0.000000293 0.000019314
6061 44 1 0.000004617 -0.000025127 0.000004730
6062 45 6 -0.000028885 -0.000034563 -0.000003226
6063 46 1 -0.000018932 -0.000007913 -0.000009185
6064 47 1 0.000008006 -0.000013006 0.000007442
6065 48 6 -0.000040249 0.000034292 0.000014881
6066 49 1 0.000005142 -0.000008461 -0.000004474
6067 50 1 -0.000012620 0.000001075 0.000012911
6068 51 6 -0.000016655 -0.000010729 -0.000002199
6069 52 1 0.000000925 -0.000003457 0.000001852
6070 53 1 -0.000000950 -0.000000801 -0.000004332
6071 54 6 -0.000097641 0.000094148 0.000057496
6072 55 1 -0.000007653 0.000007065 0.000015436
6073 56 1 -0.000011387 0.000014105 -0.000000208
6074 57 6 -0.000064168 0.000049523 0.000018961
6075 58 1 -0.000003545 0.000003361 -0.000001349
6076 59 1 -0.000004954 0.000005406 0.000000888
6077 60 6 -0.000058205 -0.000006122 0.000018330
6078 61 1 -0.000005335 0.000001652 0.000001392
6079 62 1 -0.000004083 -0.000001942 -0.000001376
6080 63 6 -0.000044772 -0.000029675 0.000041783
6081 64 1 -0.000002309 -0.000004035 0.000003900
6082 65 1 -0.000003579 -0.000003027 0.000005598
6083 66 8 0.000978831 0.000541725 -0.000302142
6084 67 8 0.000394012 0.000565966 0.000397167
6085 68 6 0.000018538 -0.000227512 -0.000171627
6086 69 1 -0.000022849 -0.000035159 0.000009672
6087 70 1 0.000017793 -0.000032019 -0.000051944
6088 71 1 -0.000015499 -0.000027650 -0.000004836
6089 -------------------------------------------------------------------
6090 Cartesian Forces: Max 0.001960501 RMS 0.000286372
6091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
6092 Pt 17 Step number 1 out of a maximum of 20
6093 Modified Bulirsch-Stoer Extrapolation Cycles:
6094 EPS = 0.000010000000000
6095 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 9.18D-06
6096 Maximum DWI energy std dev = 0.000000134 at pt 31
6097 Maximum DWI gradient std dev = 0.092591585 at pt 29
6098 CORRECTOR INTEGRATION CONVERGENCE:
6099 Recorrection delta-x convergence threshold: 0.010000
6100 Delta-x Convergence Met
6101 Point Number: 17 Path Number: 1
6102 CHANGE IN THE REACTION COORDINATE = 0.13738
6103 NET REACTION COORDINATE UP TO THIS POINT = 2.33379
6104 # OF POINTS ALONG THE PATH = 17
6105 # OF STEPS = 1
6106
6107 Calculating another point on the path.
6108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
6109 Symmetry turned off by external request.
6110 Stoichiometry C19H41KO9Si
6111 Framework group C1[X(C19H41KO9Si)]
6112 Deg. of freedom 207
6113 Full point group C1 NOp 1
6114 Input orientation:
6115 ---------------------------------------------------------------------
6116 Center Atomic Atomic Coordinates (Angstroms)
6117 Number Number Type X Y Z
6118 ---------------------------------------------------------------------
6119 1 6 0 2.028654 2.842961 -0.748586
6120 2 6 0 0.899656 2.847554 0.182600
6121 3 6 0 -0.371814 3.113586 -0.172279
6122 4 19 0 0.209963 -0.763912 0.461015
6123 5 6 0 -3.330721 1.046977 0.964654
6124 6 14 0 -3.213965 1.353330 -0.941708
6125 7 6 0 -3.107541 -0.157433 -2.132463
6126 8 8 0 -3.080723 2.985148 -1.584569
6127 9 1 0 -1.622172 1.411701 -0.876329
6128 10 1 0 -4.795681 1.459794 -1.057159
6129 11 1 0 -4.167105 0.382994 1.224738
6130 12 1 0 -2.408212 0.659019 1.416103
6131 13 1 0 -3.537783 2.016775 1.443630
6132 14 1 0 -2.270694 -0.820880 -1.893599
6133 15 1 0 -4.033461 -0.748374 -2.182288
6134 16 1 0 -2.922958 0.248274 -3.139922
6135 17 1 0 1.168783 2.677667 1.220282
6136 18 1 0 -1.154886 3.178334 0.574132
6137 19 1 0 -0.664779 3.360841 -1.182852
6138 20 6 0 -4.210794 3.744788 -1.964068
6139 21 1 0 -3.858315 4.714465 -2.341258
6140 22 1 0 -4.795587 3.257610 -2.759133
6141 23 1 0 -4.893848 3.930346 -1.121186
6142 24 8 0 2.199052 -0.223967 2.546516
6143 25 8 0 -0.450571 -0.896877 3.302948
6144 26 8 0 -1.766526 -2.663020 1.522986
6145 27 8 0 -1.022054 -2.721806 -1.183597
6146 28 8 0 1.497862 -1.829691 -2.000748
6147 29 8 0 2.916661 -0.238126 -0.163495
6148 30 6 0 -2.383085 -2.187279 2.715616
6149 31 1 0 -2.941897 -1.265725 2.510292
6150 32 1 0 -3.085084 -2.941210 3.103053
6151 33 6 0 -1.314532 -1.936935 3.751360
6152 34 1 0 -0.730351 -2.853231 3.923066
6153 35 1 0 -1.794007 -1.648127 4.698816
6154 36 6 0 0.573655 -0.612111 4.249359
6155 37 1 0 0.134389 -0.190620 5.166199
6156 38 1 0 1.105001 -1.538581 4.512712
6157 39 6 0 1.546175 0.379399 3.657778
6158 40 1 0 2.281942 0.655952 4.427381
6159 41 1 0 1.022899 1.293533 3.338905
6160 42 6 0 3.290818 0.555260 2.063373
6161 43 1 0 2.951231 1.558592 1.783815
6162 44 1 0 4.058369 0.652065 2.846258
6163 45 6 0 3.896750 -0.128073 0.861908
6164 46 1 0 4.267212 -1.129662 1.127742
6165 47 1 0 4.743316 0.478149 0.509956
6166 48 6 0 3.475454 -0.650107 -1.403035
6167 49 1 0 4.205877 0.095497 -1.750678
6168 50 1 0 3.993563 -1.613222 -1.281795
6169 51 6 0 2.368350 -0.785405 -2.420858
6170 52 1 0 2.807102 -1.024114 -3.401488
6171 53 1 0 1.808125 0.156180 -2.510159
6172 54 6 0 0.463594 -2.101626 -2.939055
6173 55 1 0 -0.129459 -1.193852 -3.120404
6174 56 1 0 0.894401 -2.433947 -3.895725
6175 57 6 0 -0.417173 -3.194317 -2.379955
6176 58 1 0 0.173790 -4.098696 -2.171842
6177 59 1 0 -1.190467 -3.445062 -3.121331
6178 60 6 0 -1.999964 -3.609747 -0.659277
6179 61 1 0 -2.739084 -3.858087 -1.435479
6180 62 1 0 -1.519870 -4.541008 -0.323224
6181 63 6 0 -2.710928 -2.935769 0.491017
6182 64 1 0 -3.496432 -3.609110 0.865660
6183 65 1 0 -3.181857 -2.001501 0.157134
6184 66 8 0 3.205524 2.897977 -0.405528
6185 67 8 0 1.656223 2.791368 -2.051457
6186 68 6 0 2.709098 2.944558 -3.017556
6187 69 1 0 2.221764 2.877362 -3.990128
6188 70 1 0 3.195069 3.916809 -2.899193
6189 71 1 0 3.453987 2.152831 -2.907361
6190 ---------------------------------------------------------------------
6191 Rotational constants (GHZ): 0.1230396 0.1136685 0.0952738
6192 Standard basis: 6-31+G(d) (6D, 7F)
6193 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
6194 130 alpha electrons 130 beta electrons
6195 nuclear repulsion energy 4061.3058025862 Hartrees.
6196 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
6197 Integral buffers will be 131072 words long.
6198 Raffenetti 2 integral format.
6199 Two-electron integral symmetry is turned off.
6200 Nuclear repulsion after empirical dispersion term = 4061.1622722597 Hartrees.
6201 Force inversion solution in PCM.
6202 ------------------------------------------------------------------------------
6203 Polarizable Continuum Model (PCM)
6204 =================================
6205 Model : PCM.
6206 Atomic radii : UFF (Universal Force Field).
6207 Polarization charges : Total charges.
6208 Charge compensation : None.
6209 Solution method : Matrix inversion.
6210 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
6211 Cavity algorithm : GePol (No added spheres)
6212 Default sphere list used, NSphG= 71.
6213 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
6214 Smoothing algorithm: York/Karplus (Gamma=1.0000).
6215 Polarization charges: spherical gaussians, with
6216 point-specific exponents (IZeta= 3).
6217 Self-potential: point-specific (ISelfS= 7).
6218 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
6219 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
6220 Cavity 1st derivative terms included.
6221 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
6222 ------------------------------------------------------------------------------
6223 One-electron integrals computed using PRISM.
6224 NBasis= 664 RedAO= T EigKep= 3.57D-06 NBF= 664
6225 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
6226 Initial guess from the checkpoint file: "irc_s_forward.chk"
6227 B after Tr= -0.000093 -0.000088 0.000015
6228 Rot= 1.000000 0.000003 -0.000008 0.000005 Ang= 0.00 deg.
6229 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
6230 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
6231 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
6232 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
6233 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
6234 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
6235 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
6236 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
6237 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
6238 Symmetry not used in FoFCou.
6239 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
6240 Requested convergence on MAX density matrix=1.00D-06.
6241 Requested convergence on energy=1.00D-06.
6242 No special actions if energy rises.
6243 Inv3: Mode=1 IEnd= 60750000.
6244 Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 4489.
6245 Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 4252 477.
6246 Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 4489.
6247 Iteration 1 A^-1*A deviation from orthogonality is 4.37D-14 for 3497 3444.
6248 Error on total polarization charges = 0.02670
6249 SCF Done: E(UB3LYP) = -2315.29783799 A.U. after 10 cycles
6250 NFock= 10 Conv=0.43D-08 -V/T= 2.0067
6251 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
6252 <L.S>= 0.00000000000
6253 Annihilation of the first spin contaminant:
6254 S**2 before annihilation -0.0000, after 0.0000
6255 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
6256 Range of M.O.s used for correlation: 1 664
6257 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
6258 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
6259
6260 **** Warning!!: The largest alpha MO coefficient is 0.74312336D+02
6261
6262
6263 **** Warning!!: The largest beta MO coefficient is 0.74312336D+02
6264
6265 Symmetrizing basis deriv contribution to polar:
6266 IMax=3 JMax=2 DiffMx= 0.00D+00
6267 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
6268 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
6269 -------------------------------------------------------------------
6270 Center Atomic Forces (Hartrees/Bohr)
6271 Number Number X Y Z
6272 -------------------------------------------------------------------
6273 1 6 0.000614637 0.000640305 0.000140166
6274 2 6 0.001108613 0.001020369 0.000488142
6275 3 6 0.000514830 0.000699089 0.000605451
6276 4 19 -0.000598113 0.000022791 -0.000240693
6277 5 6 -0.000421253 -0.000455841 -0.000270147
6278 6 14 -0.000989078 -0.001320092 -0.000684091
6279 7 6 -0.001859349 -0.000764362 -0.000195881
6280 8 8 0.000372330 -0.000710904 -0.000295276
6281 9 1 0.000136991 -0.000087197 -0.000052009
6282 10 1 -0.000022331 0.000032257 -0.000000270
6283 11 1 -0.000052991 -0.000028552 -0.000021696
6284 12 1 -0.000045790 -0.000053485 -0.000006915
6285 13 1 -0.000029356 -0.000035751 -0.000030897
6286 14 1 -0.000151035 -0.000125626 -0.000057632
6287 15 1 -0.000217887 -0.000049318 0.000043491
6288 16 1 -0.000214425 -0.000083173 -0.000037946
6289 17 1 0.000113585 0.000118125 0.000038432
6290 18 1 0.000138500 0.000060084 0.000041037
6291 19 1 0.000085719 -0.000015811 0.000166607
6292 20 6 0.000475425 -0.000000818 0.000144999
6293 21 1 0.000064507 -0.000007720 0.000023722
6294 22 1 0.000014395 0.000036449 0.000019074
6295 23 1 0.000060886 0.000007365 0.000024505
6296 24 8 -0.000076047 0.000037185 -0.000060296
6297 25 8 -0.000007157 -0.000008709 0.000006645
6298 26 8 -0.000035398 -0.000056727 0.000044108
6299 27 8 -0.000083275 0.000017359 0.000048977
6300 28 8 -0.000044342 0.000019394 0.000019133
6301 29 8 -0.000016963 0.000389860 -0.000073279
6302 30 6 -0.000010364 -0.000033593 0.000038055
6303 31 1 -0.000002657 -0.000003764 0.000002767
6304 32 1 0.000000513 -0.000002707 0.000005090
6305 33 6 0.000000988 -0.000006943 0.000019149
6306 34 1 0.000000412 -0.000000050 0.000002065
6307 35 1 0.000000576 0.000000103 0.000001608
6308 36 6 0.000007882 -0.000022570 -0.000001624
6309 37 1 0.000001429 -0.000003876 0.000001064
6310 38 1 0.000000705 -0.000002610 -0.000002392
6311 39 6 0.000005071 -0.000012749 0.000011595
6312 40 1 0.000003659 -0.000006987 0.000000490
6313 41 1 0.000001475 0.000001913 0.000007140
6314 42 6 0.000071653 -0.000084993 0.000075883
6315 43 1 0.000020552 0.000000738 0.000019426
6316 44 1 0.000007969 -0.000028312 0.000009631
6317 45 6 -0.000029042 -0.000025000 -0.000005291
6318 46 1 -0.000020599 -0.000011966 -0.000011063
6319 47 1 0.000008509 -0.000013498 0.000009031
6320 48 6 -0.000041374 0.000042338 0.000014238
6321 49 1 0.000004965 -0.000009915 -0.000006596
6322 50 1 -0.000013976 -0.000000771 0.000015172
6323 51 6 -0.000018221 -0.000002933 -0.000002941
6324 52 1 -0.000000002 -0.000004509 0.000000998
6325 53 1 -0.000001327 -0.000000532 -0.000004889
6326 54 6 -0.000092797 0.000090456 0.000057532
6327 55 1 -0.000010441 0.000009498 0.000014905
6328 56 1 -0.000013566 0.000015071 0.000000131
6329 57 6 -0.000065524 0.000051929 0.000018029
6330 58 1 -0.000004466 0.000004521 -0.000001956
6331 59 1 -0.000006376 0.000005811 0.000001749
6332 60 6 -0.000058244 -0.000006843 0.000020491
6333 61 1 -0.000005561 0.000001881 0.000001390
6334 62 1 -0.000005073 -0.000001550 -0.000000937
6335 63 6 -0.000043912 -0.000034856 0.000044316
6336 64 1 -0.000002847 -0.000003518 0.000003678
6337 65 1 -0.000004950 -0.000001803 0.000005253
6338 66 8 0.001078335 0.000563487 -0.000269593
6339 67 8 0.000397139 0.000556837 0.000290505
6340 68 6 0.000019333 -0.000217210 -0.000149154
6341 69 1 -0.000027909 -0.000037995 0.000004357
6342 70 1 0.000024705 -0.000027803 -0.000058279
6343 71 1 -0.000012269 -0.000031271 -0.000008485
6344 -------------------------------------------------------------------
6345 Cartesian Forces: Max 0.001859349 RMS 0.000276523
6346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
6347 Pt 18 Step number 1 out of a maximum of 20
6348 Modified Bulirsch-Stoer Extrapolation Cycles:
6349 EPS = 0.000010000000000
6350 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 5.00D-05
6351 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 3.34D-05
6352 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 9.59D-08
6353 Maximum DWI energy std dev = 0.000000407 at pt 24
6354 Maximum DWI gradient std dev = 0.066509957 at pt 58
6355 CORRECTOR INTEGRATION CONVERGENCE:
6356 Recorrection delta-x convergence threshold: 0.010000
6357 Delta-x Convergence Met
6358 Point Number: 18 Path Number: 1
6359 CHANGE IN THE REACTION COORDINATE = 0.13739
6360 NET REACTION COORDINATE UP TO THIS POINT = 2.47118
6361 # OF POINTS ALONG THE PATH = 18
6362 # OF STEPS = 1
6363
6364 Calculating another point on the path.
6365 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
6366 Symmetry turned off by external request.
6367 Stoichiometry C19H41KO9Si
6368 Framework group C1[X(C19H41KO9Si)]
6369 Deg. of freedom 207
6370 Full point group C1 NOp 1
6371 Input orientation:
6372 ---------------------------------------------------------------------
6373 Center Atomic Atomic Coordinates (Angstroms)
6374 Number Number Type X Y Z
6375 ---------------------------------------------------------------------
6376 1 6 0 2.032224 2.846336 -0.747928
6377 2 6 0 0.904615 2.852867 0.185011
6378 3 6 0 -0.368143 3.116151 -0.168760
6379 4 19 0 0.209054 -0.763821 0.460633
6380 5 6 0 -3.332881 1.044609 0.963106
6381 6 14 0 -3.216295 1.350475 -0.943250
6382 7 6 0 -3.117506 -0.161527 -2.133450
6383 8 8 0 -3.079145 2.982184 -1.585679
6384 9 1 0 -1.621364 1.405534 -0.879305
6385 10 1 0 -4.797743 1.461772 -1.057169
6386 11 1 0 -4.170140 0.381527 1.222940
6387 12 1 0 -2.411102 0.655779 1.415235
6388 13 1 0 -3.539406 2.014712 1.441634
6389 14 1 0 -2.281770 -0.827747 -1.897743
6390 15 1 0 -4.045832 -0.749494 -2.178810
6391 16 1 0 -2.936516 0.242584 -3.142201
6392 17 1 0 1.175708 2.685393 1.222598
6393 18 1 0 -1.149859 3.181064 0.578670
6394 19 1 0 -0.662287 3.360578 -1.179180
6395 20 6 0 -4.208083 3.744772 -1.963216
6396 21 1 0 -3.853807 4.714057 -2.339713
6397 22 1 0 -4.794755 3.259750 -2.758180
6398 23 1 0 -4.889829 3.930924 -1.119426
6399 24 8 0 2.198755 -0.223812 2.546279
6400 25 8 0 -0.450601 -0.896905 3.302979
6401 26 8 0 -1.766662 -2.663232 1.523161
6402 27 8 0 -1.022406 -2.721701 -1.183419
6403 28 8 0 1.497692 -1.829591 -2.000671
6404 29 8 0 2.916604 -0.236587 -0.163779
6405 30 6 0 -2.383133 -2.187458 2.715821
6406 31 1 0 -2.942070 -1.265987 2.510494
6407 32 1 0 -3.085035 -2.941415 3.103386
6408 33 6 0 -1.314521 -1.936968 3.751465
6409 34 1 0 -0.730302 -2.853233 3.923206
6410 35 1 0 -1.793965 -1.648124 4.698927
6411 36 6 0 0.573698 -0.612228 4.249347
6412 37 1 0 0.134495 -0.190861 5.166276
6413 38 1 0 1.105057 -1.538735 4.512545
6414 39 6 0 1.546207 0.379338 3.657846
6415 40 1 0 2.282170 0.655506 4.427405
6416 41 1 0 1.023036 1.293665 3.339339
6417 42 6 0 3.291223 0.554796 2.063795
6418 43 1 0 2.952576 1.558689 1.785084
6419 44 1 0 4.058845 0.650245 2.846795
6420 45 6 0 3.896599 -0.128221 0.861886
6421 46 1 0 4.265917 -1.130408 1.127089
6422 47 1 0 4.743919 0.477301 0.510518
6423 48 6 0 3.475247 -0.649892 -1.402952
6424 49 1 0 4.206260 0.094912 -1.751077
6425 50 1 0 3.992682 -1.613266 -1.280857
6426 51 6 0 2.368267 -0.785400 -2.420868
6427 52 1 0 2.807126 -1.024365 -3.401390
6428 53 1 0 1.808059 0.156171 -2.510467
6429 54 6 0 0.463095 -2.101104 -2.938745
6430 55 1 0 -0.130072 -1.193241 -3.119403
6431 56 1 0 0.893550 -2.432925 -3.895741
6432 57 6 0 -0.417519 -3.194014 -2.379866
6433 58 1 0 0.173509 -4.098386 -2.171940
6434 59 1 0 -1.190841 -3.444665 -3.121244
6435 60 6 0 -2.000270 -3.609762 -0.659175
6436 61 1 0 -2.739439 -3.857959 -1.435375
6437 62 1 0 -1.520156 -4.541075 -0.323312
6438 63 6 0 -2.711155 -2.935939 0.491256
6439 64 1 0 -3.496600 -3.609345 0.865909
6440 65 1 0 -3.182158 -2.001667 0.157517
6441 66 8 0 3.209729 2.900246 -0.406642
6442 67 8 0 1.657763 2.793594 -2.050201
6443 68 6 0 2.709212 2.943378 -3.018348
6444 69 1 0 2.220061 2.874848 -3.989930
6445 70 1 0 3.196753 3.915206 -2.902881
6446 71 1 0 3.453173 2.150817 -2.907854
6447 ---------------------------------------------------------------------
6448 Rotational constants (GHZ): 0.1230533 0.1135919 0.0952286
6449 Standard basis: 6-31+G(d) (6D, 7F)
6450 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
6451 130 alpha electrons 130 beta electrons
6452 nuclear repulsion energy 4060.6400754225 Hartrees.
6453 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
6454 Integral buffers will be 131072 words long.
6455 Raffenetti 2 integral format.
6456 Two-electron integral symmetry is turned off.
6457 Nuclear repulsion after empirical dispersion term = 4060.4966096908 Hartrees.
6458 Force inversion solution in PCM.
6459 ------------------------------------------------------------------------------
6460 Polarizable Continuum Model (PCM)
6461 =================================
6462 Model : PCM.
6463 Atomic radii : UFF (Universal Force Field).
6464 Polarization charges : Total charges.
6465 Charge compensation : None.
6466 Solution method : Matrix inversion.
6467 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
6468 Cavity algorithm : GePol (No added spheres)
6469 Default sphere list used, NSphG= 71.
6470 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
6471 Smoothing algorithm: York/Karplus (Gamma=1.0000).
6472 Polarization charges: spherical gaussians, with
6473 point-specific exponents (IZeta= 3).
6474 Self-potential: point-specific (ISelfS= 7).
6475 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
6476 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
6477 Cavity 1st derivative terms included.
6478 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
6479 ------------------------------------------------------------------------------
6480 One-electron integrals computed using PRISM.
6481 NBasis= 664 RedAO= T EigKep= 3.57D-06 NBF= 664
6482 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
6483 Initial guess from the checkpoint file: "irc_s_forward.chk"
6484 B after Tr= -0.000112 -0.000100 0.000014
6485 Rot= 1.000000 0.000002 -0.000010 0.000008 Ang= 0.00 deg.
6486 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
6487 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
6488 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
6489 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
6490 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
6491 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
6492 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
6493 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
6494 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
6495 Symmetry not used in FoFCou.
6496 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
6497 Requested convergence on MAX density matrix=1.00D-06.
6498 Requested convergence on energy=1.00D-06.
6499 No special actions if energy rises.
6500 Inv3: Mode=1 IEnd= 60669027.
6501 Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 4462.
6502 Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 4489 1031.
6503 Iteration 1 A^-1*A deviation from unit magnitude is 9.88D-15 for 4462.
6504 Iteration 1 A^-1*A deviation from orthogonality is 4.91D-14 for 3948 3912.
6505 Error on total polarization charges = 0.02670
6506 SCF Done: E(UB3LYP) = -2315.29799302 A.U. after 10 cycles
6507 NFock= 10 Conv=0.21D-08 -V/T= 2.0067
6508 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
6509 <L.S>= 0.00000000000
6510 Annihilation of the first spin contaminant:
6511 S**2 before annihilation -0.0000, after 0.0000
6512 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
6513 Range of M.O.s used for correlation: 1 664
6514 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
6515 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
6516
6517 **** Warning!!: The largest alpha MO coefficient is 0.73492080D+02
6518
6519
6520 **** Warning!!: The largest beta MO coefficient is 0.73492080D+02
6521
6522 Symmetrizing basis deriv contribution to polar:
6523 IMax=3 JMax=2 DiffMx= 0.00D+00
6524 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
6525 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
6526 -------------------------------------------------------------------
6527 Center Atomic Forces (Hartrees/Bohr)
6528 Number Number X Y Z
6529 -------------------------------------------------------------------
6530 1 6 0.000835992 0.000612273 -0.000041099
6531 2 6 0.000477405 0.001028537 0.000405163
6532 3 6 0.001413260 0.000640652 0.000912951
6533 4 19 -0.000569017 0.000068795 -0.000241233
6534 5 6 -0.000456955 -0.000481477 -0.000274342
6535 6 14 -0.000461136 -0.001248801 -0.000626566
6536 7 6 -0.001899849 -0.000828967 -0.000163130
6537 8 8 0.000327409 -0.000698844 -0.000305579
6538 9 1 -0.000377175 -0.000168392 -0.000074713
6539 10 1 -0.000031668 0.000018213 -0.000003434
6540 11 1 -0.000030002 -0.000019913 -0.000023994
6541 12 1 -0.000032908 -0.000036192 -0.000031322
6542 13 1 -0.000017214 -0.000023132 -0.000022221
6543 14 1 -0.000174143 -0.000030820 -0.000064336
6544 15 1 -0.000087376 0.000025768 0.000076795
6545 16 1 -0.000184013 -0.000073318 -0.000028580
6546 17 1 0.000077531 0.000104989 0.000018328
6547 18 1 -0.000075660 -0.000022419 0.000141478
6548 19 1 -0.000069028 -0.000036351 -0.000146725
6549 20 6 0.000536509 -0.000007225 0.000160857
6550 21 1 0.000069006 -0.000008183 0.000021553
6551 22 1 0.000016699 0.000033176 0.000015311
6552 23 1 0.000060678 0.000009333 0.000024983
6553 24 8 -0.000072863 0.000041516 -0.000065553
6554 25 8 -0.000009401 -0.000008156 0.000010768
6555 26 8 -0.000036936 -0.000057355 0.000048108
6556 27 8 -0.000101496 0.000024112 0.000040476
6557 28 8 -0.000043819 0.000028474 0.000019024
6558 29 8 -0.000021177 0.000386669 -0.000071307
6559 30 6 -0.000011946 -0.000036885 0.000039766
6560 31 1 -0.000002842 -0.000004580 0.000003699
6561 32 1 0.000001041 -0.000004535 0.000005300
6562 33 6 -0.000000067 -0.000010371 0.000020903
6563 34 1 0.000001557 -0.000000298 0.000002034
6564 35 1 0.000000766 -0.000000621 0.000002083
6565 36 6 0.000002210 -0.000024001 -0.000005246
6566 37 1 0.000001782 -0.000002930 0.000001088
6567 38 1 0.000001012 -0.000001643 -0.000002550
6568 39 6 0.000002567 -0.000012556 0.000012226
6569 40 1 0.000002253 -0.000005522 -0.000000633
6570 41 1 0.000000627 0.000001306 0.000005404
6571 42 6 0.000071420 -0.000093835 0.000079828
6572 43 1 0.000016690 -0.000000414 0.000017788
6573 44 1 0.000002235 -0.000021296 0.000002228
6574 45 6 -0.000027994 -0.000033639 -0.000004021
6575 46 1 -0.000017595 -0.000005971 -0.000008462
6576 47 1 0.000007215 -0.000012007 0.000006580
6577 48 6 -0.000040464 0.000033049 0.000007541
6578 49 1 0.000004717 -0.000007352 -0.000004094
6579 50 1 -0.000012033 0.000002025 0.000010888
6580 51 6 -0.000024568 -0.000003257 -0.000002093
6581 52 1 -0.000000216 -0.000001682 0.000001694
6582 53 1 -0.000001419 0.000000192 -0.000003594
6583 54 6 -0.000104070 0.000100078 0.000053631
6584 55 1 -0.000007052 0.000006751 0.000014439
6585 56 1 -0.000010860 0.000013669 0.000000306
6586 57 6 -0.000073153 0.000059254 0.000020413
6587 58 1 -0.000003786 0.000004353 0.000000071
6588 59 1 -0.000004541 0.000005249 0.000000147
6589 60 6 -0.000058811 -0.000003044 0.000019752
6590 61 1 -0.000005635 0.000000156 0.000002243
6591 62 1 -0.000002180 -0.000000941 -0.000001239
6592 63 6 -0.000048172 -0.000034824 0.000046828
6593 64 1 -0.000001712 -0.000005579 0.000004747
6594 65 1 -0.000004213 -0.000004306 0.000006484
6595 66 8 0.000878397 0.000580175 -0.000289103
6596 67 8 0.000389502 0.000562580 0.000418099
6597 68 6 0.000034907 -0.000216345 -0.000160342
6598 69 1 -0.000018806 -0.000033792 0.000012143
6599 70 1 0.000015446 -0.000033958 -0.000047760
6600 71 1 -0.000014860 -0.000025615 -0.000000881
6601 -------------------------------------------------------------------
6602 Cartesian Forces: Max 0.001899849 RMS 0.000279974
6603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
6604 Pt 19 Step number 1 out of a maximum of 20
6605 Modified Bulirsch-Stoer Extrapolation Cycles:
6606 EPS = 0.000010000000000
6607 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 3.17D-05
6608 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 2.12D-05
6609 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 2.07D-07
6610 Maximum DWI energy std dev = 0.000000760 at pt 24
6611 Maximum DWI gradient std dev = 0.135083568 at pt 29
6612 CORRECTOR INTEGRATION CONVERGENCE:
6613 Recorrection delta-x convergence threshold: 0.010000
6614 Delta-x Convergence Met
6615 Point Number: 19 Path Number: 1
6616 CHANGE IN THE REACTION COORDINATE = 0.13726
6617 NET REACTION COORDINATE UP TO THIS POINT = 2.60844
6618 # OF POINTS ALONG THE PATH = 19
6619 # OF STEPS = 1
6620
6621 Calculating another point on the path.
6622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
6623 Symmetry turned off by external request.
6624 Stoichiometry C19H41KO9Si
6625 Framework group C1[X(C19H41KO9Si)]
6626 Deg. of freedom 207
6627 Full point group C1 NOp 1
6628 Input orientation:
6629 ---------------------------------------------------------------------
6630 Center Atomic Atomic Coordinates (Angstroms)
6631 Number Number Type X Y Z
6632 ---------------------------------------------------------------------
6633 1 6 0 2.035947 2.849544 -0.747994
6634 2 6 0 0.908812 2.858158 0.187383
6635 3 6 0 -0.362846 3.121004 -0.164530
6636 4 19 0 0.208069 -0.763732 0.460230
6637 5 6 0 -3.335373 1.041988 0.961869
6638 6 14 0 -3.217276 1.347455 -0.944640
6639 7 6 0 -3.127237 -0.165757 -2.134328
6640 8 8 0 -3.077881 2.979619 -1.586978
6641 9 1 0 -1.627899 1.395534 -0.884130
6642 10 1 0 -4.799546 1.463582 -1.057414
6643 11 1 0 -4.172884 0.379443 1.222051
6644 12 1 0 -2.413616 0.652912 1.413939
6645 13 1 0 -3.541115 2.012435 1.440132
6646 14 1 0 -2.290790 -0.832021 -1.901895
6647 15 1 0 -4.056087 -0.752575 -2.174816
6648 16 1 0 -2.950251 0.237497 -3.144175
6649 17 1 0 1.181792 2.692273 1.224695
6650 18 1 0 -1.145907 3.180964 0.582861
6651 19 1 0 -0.661092 3.357297 -1.176639
6652 20 6 0 -4.205396 3.744908 -1.962480
6653 21 1 0 -3.849464 4.713852 -2.338415
6654 22 1 0 -4.794015 3.262011 -2.757338
6655 23 1 0 -4.885985 3.931747 -1.117872
6656 24 8 0 2.198448 -0.223669 2.546015
6657 25 8 0 -0.450658 -0.896954 3.303020
6658 26 8 0 -1.766819 -2.663481 1.523359
6659 27 8 0 -1.022842 -2.721607 -1.183264
6660 28 8 0 1.497479 -1.829478 -2.000597
6661 29 8 0 2.916494 -0.235065 -0.164080
6662 30 6 0 -2.383212 -2.187687 2.716048
6663 31 1 0 -2.942286 -1.266311 2.510733
6664 32 1 0 -3.084966 -2.941720 3.103752
6665 33 6 0 -1.314528 -1.937052 3.751580
6666 34 1 0 -0.730224 -2.853262 3.923331
6667 35 1 0 -1.793912 -1.648189 4.699067
6668 36 6 0 0.573695 -0.612358 4.249321
6669 37 1 0 0.134586 -0.191079 5.166337
6670 38 1 0 1.105103 -1.538876 4.512389
6671 39 6 0 1.546177 0.379271 3.657884
6672 40 1 0 2.282312 0.655161 4.427366
6673 41 1 0 1.023047 1.293731 3.339672
6674 42 6 0 3.291523 0.554342 2.064157
6675 43 1 0 2.953649 1.558724 1.786197
6676 44 1 0 4.059172 0.648807 2.847217
6677 45 6 0 3.896436 -0.128355 0.861853
6678 46 1 0 4.264727 -1.131054 1.126469
6679 47 1 0 4.744436 0.476536 0.511006
6680 48 6 0 3.475003 -0.649695 -1.402940
6681 49 1 0 4.206555 0.094393 -1.751483
6682 50 1 0 3.991856 -1.613258 -1.280053
6683 51 6 0 2.368095 -0.785417 -2.420889
6684 52 1 0 2.807030 -1.024516 -3.401342
6685 53 1 0 1.807888 0.156144 -2.510735
6686 54 6 0 0.462539 -2.100626 -2.938469
6687 55 1 0 -0.130690 -1.192684 -3.118526
6688 56 1 0 0.892736 -2.432044 -3.895715
6689 57 6 0 -0.417932 -3.193718 -2.379750
6690 58 1 0 0.173205 -4.098057 -2.171964
6691 59 1 0 -1.191214 -3.444334 -3.121181
6692 60 6 0 -2.000589 -3.609813 -0.659052
6693 61 1 0 -2.739807 -3.857973 -1.435215
6694 62 1 0 -1.520346 -4.541124 -0.323359
6695 63 6 0 -2.711425 -2.936171 0.491515
6696 64 1 0 -3.496727 -3.609723 0.866215
6697 65 1 0 -3.182533 -2.001923 0.157931
6698 66 8 0 3.213308 2.902608 -0.407656
6699 67 8 0 1.659322 2.795778 -2.048755
6700 68 6 0 2.709430 2.942241 -3.019156
6701 69 1 0 2.218502 2.872462 -3.989686
6702 70 1 0 3.198249 3.913655 -2.906141
6703 71 1 0 3.452399 2.148892 -2.908088
6704 ---------------------------------------------------------------------
6705 Rotational constants (GHZ): 0.1230662 0.1135175 0.0951865
6706 Standard basis: 6-31+G(d) (6D, 7F)
6707 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
6708 130 alpha electrons 130 beta electrons
6709 nuclear repulsion energy 4060.0410335183 Hartrees.
6710 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
6711 Integral buffers will be 131072 words long.
6712 Raffenetti 2 integral format.
6713 Two-electron integral symmetry is turned off.
6714 Nuclear repulsion after empirical dispersion term = 4059.8976290784 Hartrees.
6715 Force inversion solution in PCM.
6716 ------------------------------------------------------------------------------
6717 Polarizable Continuum Model (PCM)
6718 =================================
6719 Model : PCM.
6720 Atomic radii : UFF (Universal Force Field).
6721 Polarization charges : Total charges.
6722 Charge compensation : None.
6723 Solution method : Matrix inversion.
6724 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
6725 Cavity algorithm : GePol (No added spheres)
6726 Default sphere list used, NSphG= 71.
6727 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
6728 Smoothing algorithm: York/Karplus (Gamma=1.0000).
6729 Polarization charges: spherical gaussians, with
6730 point-specific exponents (IZeta= 3).
6731 Self-potential: point-specific (ISelfS= 7).
6732 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
6733 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
6734 Cavity 1st derivative terms included.
6735 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
6736 ------------------------------------------------------------------------------
6737 One-electron integrals computed using PRISM.
6738 NBasis= 664 RedAO= T EigKep= 3.57D-06 NBF= 664
6739 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
6740 Initial guess from the checkpoint file: "irc_s_forward.chk"
6741 B after Tr= -0.000085 -0.000092 0.000019
6742 Rot= 1.000000 0.000002 -0.000009 0.000006 Ang= 0.00 deg.
6743 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
6744 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
6745 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
6746 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
6747 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
6748 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
6749 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
6750 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
6751 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
6752 Symmetry not used in FoFCou.
6753 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
6754 Requested convergence on MAX density matrix=1.00D-06.
6755 Requested convergence on energy=1.00D-06.
6756 No special actions if energy rises.
6757 Inv3: Mode=1 IEnd= 60507243.
6758 Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 4455.
6759 Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 4448 1315.
6760 Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 4455.
6761 Iteration 1 A^-1*A deviation from orthogonality is 6.16D-14 for 3469 3440.
6762 Error on total polarization charges = 0.02674
6763 SCF Done: E(UB3LYP) = -2315.29814386 A.U. after 11 cycles
6764 NFock= 11 Conv=0.15D-08 -V/T= 2.0067
6765 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
6766 <L.S>= 0.00000000000
6767 Annihilation of the first spin contaminant:
6768 S**2 before annihilation -0.0000, after -0.0000
6769 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
6770 Range of M.O.s used for correlation: 1 664
6771 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
6772 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
6773
6774 **** Warning!!: The largest alpha MO coefficient is 0.72351018D+02
6775
6776
6777 **** Warning!!: The largest beta MO coefficient is 0.72351018D+02
6778
6779 Symmetrizing basis deriv contribution to polar:
6780 IMax=3 JMax=2 DiffMx= 0.00D+00
6781 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
6782 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
6783 -------------------------------------------------------------------
6784 Center Atomic Forces (Hartrees/Bohr)
6785 Number Number X Y Z
6786 -------------------------------------------------------------------
6787 1 6 0.000431530 0.000628457 0.000250117
6788 2 6 0.001480868 0.000907683 0.000507640
6789 3 6 -0.000174161 0.000566190 0.000334447
6790 4 19 -0.000556530 0.000076608 -0.000233697
6791 5 6 -0.000376319 -0.000436733 -0.000260814
6792 6 14 -0.001280050 -0.001324442 -0.000694800
6793 7 6 -0.001806088 -0.000695144 -0.000169216
6794 8 8 0.000443710 -0.000715519 -0.000276231
6795 9 1 0.000455419 -0.000014723 -0.000027435
6796 10 1 -0.000008757 0.000036024 0.000000642
6797 11 1 -0.000057292 -0.000034191 -0.000020953
6798 12 1 -0.000047784 -0.000055486 0.000008587
6799 13 1 -0.000033513 -0.000040002 -0.000027879
6800 14 1 -0.000103273 -0.000163126 -0.000051378
6801 15 1 -0.000266956 -0.000098884 0.000038953
6802 16 1 -0.000222010 -0.000073932 -0.000040074
6803 17 1 0.000119106 0.000107180 0.000042975
6804 18 1 0.000281844 0.000103811 -0.000051452
6805 19 1 0.000185447 -0.000033855 0.000388107
6806 20 6 0.000500321 0.000043624 0.000138062
6807 21 1 0.000060791 -0.000006712 0.000020812
6808 22 1 0.000015406 0.000038372 0.000021362
6809 23 1 0.000060997 0.000011009 0.000020417
6810 24 8 -0.000079610 0.000032249 -0.000057824
6811 25 8 -0.000015942 -0.000011399 0.000007918
6812 26 8 -0.000036740 -0.000054187 0.000045769
6813 27 8 -0.000106865 0.000041127 0.000038522
6814 28 8 -0.000058906 0.000030779 0.000018677
6815 29 8 -0.000013176 0.000375249 -0.000076879
6816 30 6 -0.000010828 -0.000044287 0.000045584
6817 31 1 -0.000003175 -0.000004138 0.000003250
6818 32 1 0.000000798 -0.000002868 0.000004810
6819 33 6 0.000002844 -0.000012612 0.000022520
6820 34 1 0.000000176 -0.000000257 0.000001718
6821 35 1 0.000000673 -0.000000546 0.000001676
6822 36 6 0.000007521 -0.000021113 -0.000001080
6823 37 1 0.000000916 -0.000003916 0.000000854
6824 38 1 0.000000281 -0.000002752 -0.000002223
6825 39 6 -0.000002448 -0.000010530 0.000004008
6826 40 1 0.000003070 -0.000005851 0.000000592
6827 41 1 0.000000400 0.000001519 0.000006042
6828 42 6 0.000062765 -0.000073514 0.000065589
6829 43 1 0.000018641 0.000000717 0.000016405
6830 44 1 0.000009618 -0.000027506 0.000012254
6831 45 6 -0.000031248 -0.000019093 -0.000007938
6832 46 1 -0.000019380 -0.000013732 -0.000010736
6833 47 1 0.000007466 -0.000012469 0.000009033
6834 48 6 -0.000043870 0.000047374 0.000012347
6835 49 1 0.000003987 -0.000010081 -0.000007425
6836 50 1 -0.000013521 -0.000002641 0.000014342
6837 51 6 -0.000022630 0.000008250 -0.000004622
6838 52 1 -0.000001197 -0.000004610 -0.000000040
6839 53 1 -0.000001364 0.000000294 -0.000004390
6840 54 6 -0.000094614 0.000094523 0.000058424
6841 55 1 -0.000011723 0.000010598 0.000012524
6842 56 1 -0.000014021 0.000014477 0.000000084
6843 57 6 -0.000071848 0.000059712 0.000016023
6844 58 1 -0.000005035 0.000005351 -0.000001850
6845 59 1 -0.000006853 0.000005479 0.000002047
6846 60 6 -0.000059971 -0.000005256 0.000022829
6847 61 1 -0.000005144 0.000001482 0.000001546
6848 62 1 -0.000004650 -0.000000459 -0.000000489
6849 63 6 -0.000044326 -0.000042564 0.000050266
6850 64 1 -0.000002626 -0.000003019 0.000003232
6851 65 1 -0.000006151 -0.000000723 0.000004344
6852 66 8 0.001154173 0.000597320 -0.000234867
6853 67 8 0.000395711 0.000540201 0.000185092
6854 68 6 0.000022341 -0.000217760 -0.000129808
6855 69 1 -0.000026653 -0.000036083 -0.000000966
6856 70 1 0.000027421 -0.000019714 -0.000055733
6857 71 1 -0.000006992 -0.000029227 -0.000009645
6858 -------------------------------------------------------------------
6859 Cartesian Forces: Max 0.001806088 RMS 0.000283589
6860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
6861 Pt 20 Step number 1 out of a maximum of 20
6862 Modified Bulirsch-Stoer Extrapolation Cycles:
6863 EPS = 0.000010000000000
6864 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 8.60D-05
6865 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 5.74D-05
6866 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 2.68D-07
6867 Maximum DWI energy std dev = 0.000001887 at pt 24
6868 Maximum DWI gradient std dev = 0.201617968 at pt 29
6869 CORRECTOR INTEGRATION CONVERGENCE:
6870 Recorrection delta-x convergence threshold: 0.010000
6871 Delta-x Convergence NOT Met
6872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
6873 Symmetry turned off by external request.
6874 Stoichiometry C19H41KO9Si
6875 Framework group C1[X(C19H41KO9Si)]
6876 Deg. of freedom 207
6877 Full point group C1 NOp 1
6878 Input orientation:
6879 ---------------------------------------------------------------------
6880 Center Atomic Atomic Coordinates (Angstroms)
6881 Number Number Type X Y Z
6882 ---------------------------------------------------------------------
6883 1 6 0 2.035848 2.849605 -0.747695
6884 2 6 0 0.909197 2.858134 0.187405
6885 3 6 0 -0.363564 3.120123 -0.164821
6886 4 19 0 0.208096 -0.763716 0.460236
6887 5 6 0 -3.335232 1.042069 0.961776
6888 6 14 0 -3.217755 1.347496 -0.944695
6889 7 6 0 -3.127292 -0.165708 -2.134326
6890 8 8 0 -3.077729 2.979477 -1.586905
6891 9 1 0 -1.624372 1.397104 -0.883499
6892 10 1 0 -4.799520 1.463636 -1.057351
6893 11 1 0 -4.172951 0.379590 1.221692
6894 12 1 0 -2.413758 0.652779 1.414166
6895 13 1 0 -3.541153 2.012462 1.439995
6896 14 1 0 -2.291385 -0.832904 -1.901993
6897 15 1 0 -4.056767 -0.752066 -2.174850
6898 16 1 0 -2.950434 0.237354 -3.144261
6899 17 1 0 1.182216 2.692541 1.224777
6900 18 1 0 -1.145319 3.182361 0.583024
6901 19 1 0 -0.660397 3.358540 -1.176040
6902 20 6 0 -4.205347 3.744893 -1.962441
6903 21 1 0 -3.849333 4.713794 -2.338339
6904 22 1 0 -4.793948 3.262026 -2.757281
6905 23 1 0 -4.885853 3.931722 -1.117794
6906 24 8 0 2.198450 -0.223671 2.546024
6907 25 8 0 -0.450654 -0.896951 3.303019
6908 26 8 0 -1.766817 -2.663467 1.523355
6909 27 8 0 -1.022839 -2.721586 -1.183263
6910 28 8 0 1.497478 -1.829474 -2.000597
6911 29 8 0 2.916513 -0.235065 -0.164079
6912 30 6 0 -2.383204 -2.187679 2.716050
6913 31 1 0 -2.942280 -1.266301 2.510737
6914 32 1 0 -3.084972 -2.941697 3.103750
6915 33 6 0 -1.314520 -1.937042 3.751582
6916 34 1 0 -0.730231 -2.853260 3.923335
6917 35 1 0 -1.793911 -1.648178 4.699065
6918 36 6 0 0.573712 -0.612357 4.249326
6919 37 1 0 0.134592 -0.191091 5.166343
6920 38 1 0 1.105105 -1.538886 4.512385
6921 39 6 0 1.546193 0.379270 3.657886
6922 40 1 0 2.282334 0.655135 4.427378
6923 41 1 0 1.023071 1.293742 3.339696
6924 42 6 0 3.291551 0.554341 2.064166
6925 43 1 0 2.953725 1.558736 1.786223
6926 44 1 0 4.059212 0.648685 2.847251
6927 45 6 0 3.896439 -0.128360 0.861851
6928 46 1 0 4.264688 -1.131092 1.126447
6929 47 1 0 4.744460 0.476509 0.511029
6930 48 6 0 3.475010 -0.649688 -1.402922
6931 49 1 0 4.206575 0.094368 -1.751494
6932 50 1 0 3.991827 -1.613279 -1.280017
6933 51 6 0 2.368114 -0.785401 -2.420888
6934 52 1 0 2.807048 -1.024547 -3.401332
6935 53 1 0 1.807918 0.156161 -2.510743
6936 54 6 0 0.462547 -2.100605 -2.938458
6937 55 1 0 -0.130701 -1.192660 -3.118496
6938 56 1 0 0.892708 -2.431998 -3.895728
6939 57 6 0 -0.417925 -3.193705 -2.379759
6940 58 1 0 0.173196 -4.098050 -2.171980
6941 59 1 0 -1.191229 -3.444309 -3.121172
6942 60 6 0 -2.000593 -3.609797 -0.659055
6943 61 1 0 -2.739813 -3.857936 -1.435224
6944 62 1 0 -1.520374 -4.541119 -0.323366
6945 63 6 0 -2.711418 -2.936154 0.491516
6946 64 1 0 -3.496745 -3.609681 0.866204
6947 65 1 0 -3.182522 -2.001897 0.157928
6948 66 8 0 3.213547 2.902610 -0.407680
6949 67 8 0 1.659325 2.795794 -2.048858
6950 68 6 0 2.709407 2.942232 -3.019133
6951 69 1 0 2.218479 2.872423 -3.989694
6952 70 1 0 3.198333 3.913637 -2.906291
6953 71 1 0 3.452413 2.148875 -2.908167
6954 ---------------------------------------------------------------------
6955 Rotational constants (GHZ): 0.1230669 0.1135168 0.0951855
6956 Standard basis: 6-31+G(d) (6D, 7F)
6957 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
6958 130 alpha electrons 130 beta electrons
6959 nuclear repulsion energy 4060.0155910768 Hartrees.
6960 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
6961 Integral buffers will be 131072 words long.
6962 Raffenetti 2 integral format.
6963 Two-electron integral symmetry is turned off.
6964 Nuclear repulsion after empirical dispersion term = 4059.8721877322 Hartrees.
6965 Force inversion solution in PCM.
6966 ------------------------------------------------------------------------------
6967 Polarizable Continuum Model (PCM)
6968 =================================
6969 Model : PCM.
6970 Atomic radii : UFF (Universal Force Field).
6971 Polarization charges : Total charges.
6972 Charge compensation : None.
6973 Solution method : Matrix inversion.
6974 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
6975 Cavity algorithm : GePol (No added spheres)
6976 Default sphere list used, NSphG= 71.
6977 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
6978 Smoothing algorithm: York/Karplus (Gamma=1.0000).
6979 Polarization charges: spherical gaussians, with
6980 point-specific exponents (IZeta= 3).
6981 Self-potential: point-specific (ISelfS= 7).
6982 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
6983 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
6984 Cavity 1st derivative terms included.
6985 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
6986 ------------------------------------------------------------------------------
6987 One-electron integrals computed using PRISM.
6988 NBasis= 664 RedAO= T EigKep= 3.57D-06 NBF= 664
6989 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
6990 Initial guess from the checkpoint file: "irc_s_forward.chk"
6991 B after Tr= 0.000000 0.000002 0.000002
6992 Rot= 1.000000 -0.000000 -0.000001 0.000002 Ang= -0.00 deg.
6993 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
6994 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
6995 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
6996 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
6997 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
6998 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
6999 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
7000 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
7001 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
7002 Symmetry not used in FoFCou.
7003 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
7004 Requested convergence on MAX density matrix=1.00D-06.
7005 Requested convergence on energy=1.00D-06.
7006 No special actions if energy rises.
7007 Inv3: Mode=1 IEnd= 60534192.
7008 Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 4456.
7009 Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3107 2350.
7010 Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 4456.
7011 Iteration 1 A^-1*A deviation from orthogonality is 5.20D-14 for 3952 3907.
7012 Error on total polarization charges = 0.02673
7013 SCF Done: E(UB3LYP) = -2315.29814654 A.U. after 10 cycles
7014 NFock= 10 Conv=0.13D-08 -V/T= 2.0067
7015 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
7016 <L.S>= 0.00000000000
7017 Annihilation of the first spin contaminant:
7018 S**2 before annihilation -0.0000, after 0.0000
7019 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
7020 Range of M.O.s used for correlation: 1 664
7021 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
7022 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
7023
7024 **** Warning!!: The largest alpha MO coefficient is 0.72454037D+02
7025
7026
7027 **** Warning!!: The largest beta MO coefficient is 0.72454037D+02
7028
7029 Symmetrizing basis deriv contribution to polar:
7030 IMax=3 JMax=2 DiffMx= 0.00D+00
7031 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
7032 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
7033 -------------------------------------------------------------------
7034 Center Atomic Forces (Hartrees/Bohr)
7035 Number Number X Y Z
7036 -------------------------------------------------------------------
7037 1 6 0.000741777 0.000610368 0.000047749
7038 2 6 0.000656414 0.000986906 0.000412249
7039 3 6 0.001089118 0.000508999 0.000804088
7040 4 19 -0.000549931 0.000092562 -0.000238459
7041 5 6 -0.000408048 -0.000466813 -0.000278539
7042 6 14 -0.000688316 -0.001240078 -0.000641390
7043 7 6 -0.001851198 -0.000795963 -0.000155580
7044 8 8 0.000393345 -0.000721538 -0.000282819
7045 9 1 -0.000187512 -0.000111484 -0.000051404
7046 10 1 -0.000027454 0.000021486 -0.000001513
7047 11 1 -0.000032885 -0.000020321 -0.000031643
7048 12 1 -0.000035210 -0.000039716 -0.000016026
7049 13 1 -0.000022222 -0.000025577 -0.000023441
7050 14 1 -0.000150450 -0.000064115 -0.000067324
7051 15 1 -0.000125540 0.000004957 0.000074174
7052 16 1 -0.000192894 -0.000076676 -0.000029153
7053 17 1 0.000085632 0.000106476 0.000022675
7054 18 1 -0.000019999 0.000018260 0.000115790
7055 19 1 -0.000033852 -0.000009567 -0.000081996
7056 20 6 0.000546664 0.000012818 0.000161100
7057 21 1 0.000067822 -0.000005566 0.000020163
7058 22 1 0.000012731 0.000030025 0.000011992
7059 23 1 0.000058449 0.000011456 0.000025597
7060 24 8 -0.000076097 0.000037844 -0.000062730
7061 25 8 -0.000014494 -0.000010347 0.000011075
7062 26 8 -0.000038263 -0.000055572 0.000048102
7063 27 8 -0.000111987 0.000036629 0.000036311
7064 28 8 -0.000053113 0.000033062 0.000018576
7065 29 8 -0.000018073 0.000378110 -0.000073920
7066 30 6 -0.000011642 -0.000042703 0.000043580
7067 31 1 -0.000003063 -0.000004683 0.000003852
7068 32 1 0.000001112 -0.000004412 0.000005112
7069 33 6 0.000001447 -0.000013073 0.000022533
7070 34 1 0.000001319 -0.000000406 0.000001927
7071 35 1 0.000000763 -0.000000815 0.000002028
7072 36 6 0.000002823 -0.000023225 -0.000004430
7073 37 1 0.000001499 -0.000003087 0.000001104
7074 38 1 0.000000825 -0.000001799 -0.000002503
7075 39 6 -0.000001664 -0.000011138 0.000007759
7076 40 1 0.000002099 -0.000005160 -0.000000474
7077 41 1 0.000000700 0.000001323 0.000004733
7078 42 6 0.000067138 -0.000086826 0.000073823
7079 43 1 0.000016447 0.000001469 0.000016299
7080 44 1 0.000004087 -0.000022327 0.000004452
7081 45 6 -0.000031087 -0.000028837 -0.000006729
7082 46 1 -0.000017318 -0.000007934 -0.000008129
7083 47 1 0.000007941 -0.000011169 0.000006750
7084 48 6 -0.000042928 0.000037012 0.000008085
7085 49 1 0.000005028 -0.000007239 -0.000005058
7086 50 1 -0.000012047 0.000000352 0.000011026
7087 51 6 -0.000026452 0.000004302 -0.000003280
7088 52 1 -0.000000474 -0.000002331 0.000001415
7089 53 1 -0.000001345 0.000000504 -0.000003701
7090 54 6 -0.000103634 0.000101211 0.000055155
7091 55 1 -0.000007642 0.000007502 0.000013609
7092 56 1 -0.000011195 0.000013573 -0.000000376
7093 57 6 -0.000075291 0.000061944 0.000018404
7094 58 1 -0.000004229 0.000004425 -0.000000146
7095 59 1 -0.000004940 0.000005311 0.000000551
7096 60 6 -0.000059463 -0.000002955 0.000021267
7097 61 1 -0.000005279 0.000000427 0.000002207
7098 62 1 -0.000002398 -0.000000515 -0.000001112
7099 63 6 -0.000047654 -0.000038349 0.000049778
7100 64 1 -0.000001828 -0.000004785 0.000004303
7101 65 1 -0.000004573 -0.000003840 0.000006144
7102 66 8 0.000942841 0.000593713 -0.000276341
7103 67 8 0.000379346 0.000549677 0.000346963
7104 68 6 0.000036207 -0.000217487 -0.000148689
7105 69 1 -0.000018876 -0.000033951 0.000005775
7106 70 1 0.000020587 -0.000024623 -0.000048008
7107 71 1 -0.000011605 -0.000025700 -0.000003362
7108 -------------------------------------------------------------------
7109 Cartesian Forces: Max 0.001851198 RMS 0.000269233
7110 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
7111 Error in corrector energy = -0.0000019751
7112 Magnitude of corrector gradient = 0.0039628994
7113 Magnitude of analytic gradient = 0.0039293320
7114 Magnitude of difference = 0.0007669435
7115 Angle between gradients (degrees)= 11.1426
7116 Pt 20 Step number 2 out of a maximum of 20
7117 Modified Bulirsch-Stoer Extrapolation Cycles:
7118 EPS = 0.000010000000000
7119 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 3.31D-05
7120 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 2.21D-05
7121 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 1.49D-07
7122 Maximum DWI energy std dev = 0.000001429 at pt 27
7123 Maximum DWI gradient std dev = 0.112009594 at pt 29
7124 CORRECTOR INTEGRATION CONVERGENCE:
7125 Recorrection delta-x convergence threshold: 0.010000
7126 Delta-x Convergence Met
7127 Point Number: 20 Path Number: 1
7128 CHANGE IN THE REACTION COORDINATE = 0.13734
7129 NET REACTION COORDINATE UP TO THIS POINT = 2.74578
7130 # OF POINTS ALONG THE PATH = 20
7131 # OF STEPS = 2
7132
7133 Calculating another point on the path.
7134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
7135 Symmetry turned off by external request.
7136 Stoichiometry C19H41KO9Si
7137 Framework group C1[X(C19H41KO9Si)]
7138 Deg. of freedom 207
7139 Full point group C1 NOp 1
7140 Input orientation:
7141 ---------------------------------------------------------------------
7142 Center Atomic Atomic Coordinates (Angstroms)
7143 Number Number Type X Y Z
7144 ---------------------------------------------------------------------
7145 1 6 0 2.039497 2.853000 -0.747177
7146 2 6 0 0.913989 2.863364 0.189788
7147 3 6 0 -0.359532 3.123001 -0.161157
7148 4 19 0 0.207194 -0.763519 0.459835
7149 5 6 0 -3.337378 1.039596 0.960288
7150 6 14 0 -3.219693 1.344572 -0.946205
7151 7 6 0 -3.137064 -0.169848 -2.135174
7152 8 8 0 -3.076026 2.976551 -1.588082
7153 9 1 0 -1.625433 1.390190 -0.886745
7154 10 1 0 -4.801399 1.465509 -1.057501
7155 11 1 0 -4.175694 0.377747 1.220009
7156 12 1 0 -2.416413 0.649761 1.413220
7157 13 1 0 -3.542922 2.010236 1.438145
7158 14 1 0 -2.301406 -0.838725 -1.906391
7159 15 1 0 -4.068197 -0.754077 -2.170617
7160 16 1 0 -2.964546 0.231871 -3.146426
7161 17 1 0 1.188937 2.700042 1.227025
7162 18 1 0 -1.140535 3.184442 0.587456
7163 19 1 0 -0.658302 3.357158 -1.172694
7164 20 6 0 -4.202342 3.745009 -1.961619
7165 21 1 0 -3.844463 4.713473 -2.336897
7166 22 1 0 -4.792925 3.264347 -2.756327
7167 23 1 0 -4.881532 3.932559 -1.116075
7168 24 8 0 2.198154 -0.223509 2.545783
7169 25 8 0 -0.450707 -0.896982 3.303066
7170 26 8 0 -1.766955 -2.663678 1.523546
7171 27 8 0 -1.023288 -2.721387 -1.183128
7172 28 8 0 1.497274 -1.829294 -2.000510
7173 29 8 0 2.916468 -0.233503 -0.164372
7174 30 6 0 -2.383254 -2.187903 2.716288
7175 31 1 0 -2.942484 -1.266620 2.511002
7176 32 1 0 -3.084887 -2.941986 3.104112
7177 33 6 0 -1.314500 -1.937108 3.751705
7178 34 1 0 -0.730137 -2.853278 3.923468
7179 35 1 0 -1.793845 -1.648233 4.699210
7180 36 6 0 0.573737 -0.612462 4.249310
7181 37 1 0 0.134693 -0.191308 5.166416
7182 38 1 0 1.105164 -1.539015 4.512221
7183 39 6 0 1.546181 0.379231 3.657923
7184 40 1 0 2.282493 0.654793 4.427360
7185 41 1 0 1.023112 1.293848 3.340046
7186 42 6 0 3.291903 0.553923 2.064554
7187 43 1 0 2.954920 1.558825 1.787384
7188 44 1 0 4.059608 0.647085 2.847742
7189 45 6 0 3.896298 -0.128463 0.861828
7190 46 1 0 4.263457 -1.131757 1.125817
7191 47 1 0 4.745039 0.475746 0.511579
7192 48 6 0 3.474805 -0.649435 -1.402869
7193 49 1 0 4.206939 0.093849 -1.751905
7194 50 1 0 3.990975 -1.613268 -1.279153
7195 51 6 0 2.367999 -0.785334 -2.420896
7196 52 1 0 2.807011 -1.024704 -3.401251
7197 53 1 0 1.807834 0.156227 -2.511013
7198 54 6 0 0.462031 -2.100039 -2.938161
7199 55 1 0 -0.131300 -1.192010 -3.117589
7200 56 1 0 0.891891 -2.430999 -3.895712
7201 57 6 0 -0.418308 -3.193330 -2.379661
7202 58 1 0 0.172896 -4.097647 -2.172004
7203 59 1 0 -1.191587 -3.443898 -3.121113
7204 60 6 0 -2.000892 -3.609791 -0.658943
7205 61 1 0 -2.740165 -3.857885 -1.435075
7206 62 1 0 -1.520543 -4.541109 -0.323439
7207 63 6 0 -2.711655 -2.936350 0.491781
7208 64 1 0 -3.496877 -3.609988 0.866490
7209 65 1 0 -3.182868 -2.002106 0.158347
7210 66 8 0 3.217644 2.905130 -0.408737
7211 67 8 0 1.660949 2.798062 -2.047560
7212 68 6 0 2.709666 2.941128 -3.019866
7213 69 1 0 2.217010 2.870006 -3.989454
7214 70 1 0 3.200052 3.912121 -2.909776
7215 71 1 0 3.451756 2.146984 -2.908478
7216 ---------------------------------------------------------------------
7217 Rotational constants (GHZ): 0.1230835 0.1134414 0.0951418
7218 Standard basis: 6-31+G(d) (6D, 7F)
7219 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
7220 130 alpha electrons 130 beta electrons
7221 nuclear repulsion energy 4059.3859890930 Hartrees.
7222 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
7223 Integral buffers will be 131072 words long.
7224 Raffenetti 2 integral format.
7225 Two-electron integral symmetry is turned off.
7226 Nuclear repulsion after empirical dispersion term = 4059.2426476302 Hartrees.
7227 Force inversion solution in PCM.
7228 ------------------------------------------------------------------------------
7229 Polarizable Continuum Model (PCM)
7230 =================================
7231 Model : PCM.
7232 Atomic radii : UFF (Universal Force Field).
7233 Polarization charges : Total charges.
7234 Charge compensation : None.
7235 Solution method : Matrix inversion.
7236 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
7237 Cavity algorithm : GePol (No added spheres)
7238 Default sphere list used, NSphG= 71.
7239 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
7240 Smoothing algorithm: York/Karplus (Gamma=1.0000).
7241 Polarization charges: spherical gaussians, with
7242 point-specific exponents (IZeta= 3).
7243 Self-potential: point-specific (ISelfS= 7).
7244 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
7245 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
7246 Cavity 1st derivative terms included.
7247 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
7248 ------------------------------------------------------------------------------
7249 One-electron integrals computed using PRISM.
7250 NBasis= 664 RedAO= T EigKep= 3.56D-06 NBF= 664
7251 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
7252 Initial guess from the checkpoint file: "irc_s_forward.chk"
7253 B after Tr= -0.000039 -0.000047 0.000025
7254 Rot= 1.000000 0.000001 -0.000008 0.000008 Ang= 0.00 deg.
7255 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
7256 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
7257 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
7258 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
7259 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
7260 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
7261 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
7262 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
7263 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
7264 Symmetry not used in FoFCou.
7265 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
7266 Requested convergence on MAX density matrix=1.00D-06.
7267 Requested convergence on energy=1.00D-06.
7268 No special actions if energy rises.
7269 Inv3: Mode=1 IEnd= 60426432.
7270 Iteration 1 A*A^-1 deviation from unit magnitude is 1.24D-14 for 4474.
7271 Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3903 1381.
7272 Iteration 1 A^-1*A deviation from unit magnitude is 1.24D-14 for 4474.
7273 Iteration 1 A^-1*A deviation from orthogonality is 2.05D-13 for 3941 3903.
7274 Error on total polarization charges = 0.02674
7275 SCF Done: E(UB3LYP) = -2315.29829498 A.U. after 10 cycles
7276 NFock= 10 Conv=0.31D-08 -V/T= 2.0067
7277 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
7278 <L.S>= 0.00000000000
7279 Annihilation of the first spin contaminant:
7280 S**2 before annihilation -0.0000, after 0.0000
7281 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
7282 Range of M.O.s used for correlation: 1 664
7283 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
7284 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
7285
7286 **** Warning!!: The largest alpha MO coefficient is 0.71647207D+02
7287
7288
7289 **** Warning!!: The largest beta MO coefficient is 0.71647207D+02
7290
7291 Symmetrizing basis deriv contribution to polar:
7292 IMax=3 JMax=2 DiffMx= 0.00D+00
7293 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
7294 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
7295 -------------------------------------------------------------------
7296 Center Atomic Forces (Hartrees/Bohr)
7297 Number Number X Y Z
7298 -------------------------------------------------------------------
7299 1 6 0.000808225 0.000590359 -0.000031358
7300 2 6 0.000425449 0.000957244 0.000376755
7301 3 6 0.001383496 0.000461171 0.000865459
7302 4 19 -0.000529997 0.000127679 -0.000239633
7303 5 6 -0.000421901 -0.000472675 -0.000275305
7304 6 14 -0.000501735 -0.001195721 -0.000604911
7305 7 6 -0.001835542 -0.000804995 -0.000142298
7306 8 8 0.000367650 -0.000700569 -0.000287494
7307 9 1 -0.000339560 -0.000149135 -0.000065503
7308 10 1 -0.000026377 0.000016046 -0.000004559
7309 11 1 -0.000026026 -0.000019337 -0.000027376
7310 12 1 -0.000028583 -0.000033715 -0.000027686
7311 13 1 -0.000018316 -0.000021275 -0.000020100
7312 14 1 -0.000159818 -0.000030722 -0.000066810
7313 15 1 -0.000071384 0.000034702 0.000087155
7314 16 1 -0.000188622 -0.000076679 -0.000015830
7315 17 1 0.000070843 0.000106287 0.000012654
7316 18 1 -0.000098420 -0.000018092 0.000154340
7317 19 1 -0.000079930 -0.000023763 -0.000167171
7318 20 6 0.000582217 0.000009248 0.000163122
7319 21 1 0.000071012 -0.000008436 0.000019727
7320 22 1 0.000018772 0.000032468 0.000015660
7321 23 1 0.000062646 0.000012040 0.000024720
7322 24 8 -0.000073879 0.000039687 -0.000065004
7323 25 8 -0.000016980 -0.000011041 0.000013563
7324 26 8 -0.000038670 -0.000055187 0.000050236
7325 27 8 -0.000124303 0.000044382 0.000029373
7326 28 8 -0.000055793 0.000041803 0.000018948
7327 29 8 -0.000018711 0.000370811 -0.000073054
7328 30 6 -0.000012626 -0.000046125 0.000045749
7329 31 1 -0.000003321 -0.000005191 0.000004411
7330 32 1 0.000001475 -0.000005426 0.000005364
7331 33 6 0.000001211 -0.000016676 0.000024074
7332 34 1 0.000001884 -0.000000594 0.000001930
7333 35 1 0.000000928 -0.000001316 0.000002356
7334 36 6 -0.000000520 -0.000022956 -0.000006364
7335 37 1 0.000001643 -0.000002763 0.000001077
7336 38 1 0.000001001 -0.000001378 -0.000002617
7337 39 6 -0.000005143 -0.000009747 0.000005416
7338 40 1 0.000001437 -0.000004349 -0.000000980
7339 41 1 -0.000000344 0.000000997 0.000004081
7340 42 6 0.000062756 -0.000086641 0.000072182
7341 43 1 0.000014774 0.000000583 0.000015915
7342 44 1 0.000001939 -0.000019732 0.000001809
7343 45 6 -0.000030488 -0.000029522 -0.000006797
7344 46 1 -0.000016688 -0.000005019 -0.000007636
7345 47 1 0.000006807 -0.000011032 0.000005925
7346 48 6 -0.000042576 0.000034494 0.000003518
7347 49 1 0.000004429 -0.000006895 -0.000003963
7348 50 1 -0.000011785 0.000001924 0.000009409
7349 51 6 -0.000030927 0.000006330 -0.000003240
7350 52 1 -0.000000884 -0.000001078 0.000001535
7351 53 1 -0.000001258 0.000001241 -0.000003250
7352 54 6 -0.000108068 0.000104954 0.000051969
7353 55 1 -0.000007202 0.000006919 0.000013266
7354 56 1 -0.000010344 0.000013257 -0.000000124
7355 57 6 -0.000079916 0.000066768 0.000019394
7356 58 1 -0.000004134 0.000004701 0.000000713
7357 59 1 -0.000004487 0.000005267 -0.000000175
7358 60 6 -0.000059530 -0.000000320 0.000021353
7359 61 1 -0.000005571 -0.000000371 0.000002616
7360 62 1 -0.000001098 -0.000000145 -0.000001129
7361 63 6 -0.000049733 -0.000039049 0.000051519
7362 64 1 -0.000001350 -0.000005780 0.000004859
7363 65 1 -0.000004502 -0.000004570 0.000006670
7364 66 8 0.000841821 0.000605770 -0.000276622
7365 67 8 0.000382814 0.000543726 0.000395560
7366 68 6 0.000045449 -0.000206698 -0.000145083
7367 69 1 -0.000015552 -0.000031923 0.000011508
7368 70 1 0.000014234 -0.000031512 -0.000044275
7369 71 1 -0.000012314 -0.000022709 0.000000455
7370 -------------------------------------------------------------------
7371 Cartesian Forces: Max 0.001835542 RMS 0.000269993
7372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
7373 Pt 21 Step number 1 out of a maximum of 20
7374 Modified Bulirsch-Stoer Extrapolation Cycles:
7375 EPS = 0.000010000000000
7376 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 1.20D-05
7377 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 7.91D-06
7378 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 1.91D-07
7379 Maximum DWI energy std dev = 0.000000118 at pt 30
7380 Maximum DWI gradient std dev = 0.144763089 at pt 29
7381 CORRECTOR INTEGRATION CONVERGENCE:
7382 Recorrection delta-x convergence threshold: 0.010000
7383 Delta-x Convergence Met
7384 Point Number: 21 Path Number: 1
7385 CHANGE IN THE REACTION COORDINATE = 0.13729
7386 NET REACTION COORDINATE UP TO THIS POINT = 2.88308
7387 # OF POINTS ALONG THE PATH = 21
7388 # OF STEPS = 1
7389
7390 Calculating another point on the path.
7391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
7392 Symmetry turned off by external request.
7393 Stoichiometry C19H41KO9Si
7394 Framework group C1[X(C19H41KO9Si)]
7395 Deg. of freedom 207
7396 Full point group C1 NOp 1
7397 Input orientation:
7398 ---------------------------------------------------------------------
7399 Center Atomic Atomic Coordinates (Angstroms)
7400 Number Number Type X Y Z
7401 ---------------------------------------------------------------------
7402 1 6 0 2.043221 2.856308 -0.747052
7403 2 6 0 0.918370 2.868516 0.192125
7404 3 6 0 -0.354653 3.126839 -0.157160
7405 4 19 0 0.206214 -0.763314 0.459406
7406 5 6 0 -3.339731 1.036970 0.958934
7407 6 14 0 -3.221018 1.341515 -0.947642
7408 7 6 0 -3.146835 -0.174101 -2.135911
7409 8 8 0 -3.074461 2.973742 -1.589348
7410 9 1 0 -1.630070 1.381266 -0.890976
7411 10 1 0 -4.803167 1.467257 -1.057796
7412 11 1 0 -4.178331 0.375608 1.218825
7413 12 1 0 -2.418884 0.646917 1.411985
7414 13 1 0 -3.544698 2.007909 1.436515
7415 14 1 0 -2.310652 -0.843421 -1.910558
7416 15 1 0 -4.078755 -0.756882 -2.166189
7417 16 1 0 -2.978570 0.226640 -3.148306
7418 17 1 0 1.195156 2.707116 1.229138
7419 18 1 0 -1.136393 3.184764 0.591710
7420 19 1 0 -0.656956 3.354195 -1.169905
7421 20 6 0 -4.199260 3.745163 -1.960825
7422 21 1 0 -3.839577 4.713189 -2.335583
7423 22 1 0 -4.791886 3.266700 -2.755370
7424 23 1 0 -4.877204 3.933515 -1.114431
7425 24 8 0 2.197826 -0.223369 2.545505
7426 25 8 0 -0.450797 -0.897050 3.303122
7427 26 8 0 -1.767132 -2.663938 1.523769
7428 27 8 0 -1.023851 -2.721201 -1.183007
7429 28 8 0 1.496986 -1.829116 -2.000429
7430 29 8 0 2.916361 -0.231964 -0.164698
7431 30 6 0 -2.383340 -2.188189 2.716563
7432 31 1 0 -2.942732 -1.267006 2.511317
7433 32 1 0 -3.084808 -2.942363 3.104518
7434 33 6 0 -1.314500 -1.937231 3.751849
7435 34 1 0 -0.730033 -2.853338 3.923602
7436 35 1 0 -1.793777 -1.648356 4.699388
7437 36 6 0 0.573725 -0.612593 4.249277
7438 37 1 0 0.134782 -0.191528 5.166477
7439 38 1 0 1.105211 -1.539150 4.512051
7440 39 6 0 1.546111 0.379173 3.657922
7441 40 1 0 2.282585 0.654501 4.427281
7442 41 1 0 1.023051 1.293898 3.340318
7443 42 6 0 3.292173 0.553489 2.064886
7444 43 1 0 2.955945 1.558862 1.788439
7445 44 1 0 4.059905 0.645659 2.848143
7446 45 6 0 3.896117 -0.128578 0.861771
7447 46 1 0 4.262255 -1.132384 1.125175
7448 47 1 0 4.745534 0.475010 0.512057
7449 48 6 0 3.474534 -0.649217 -1.402878
7450 49 1 0 4.207214 0.093334 -1.752347
7451 50 1 0 3.990103 -1.613257 -1.278388
7452 51 6 0 2.367784 -0.785298 -2.420926
7453 52 1 0 2.806851 -1.024838 -3.401213
7454 53 1 0 1.807659 0.156275 -2.511279
7455 54 6 0 0.461419 -2.099508 -2.937882
7456 55 1 0 -0.131970 -1.191403 -3.116751
7457 56 1 0 0.891031 -2.430090 -3.895672
7458 57 6 0 -0.418788 -3.192974 -2.379544
7459 58 1 0 0.172529 -4.097244 -2.171976
7460 59 1 0 -1.191999 -3.443545 -3.121065
7461 60 6 0 -2.001245 -3.609826 -0.658803
7462 61 1 0 -2.740576 -3.857941 -1.434869
7463 62 1 0 -1.520686 -4.541104 -0.323480
7464 63 6 0 -2.711949 -2.936605 0.492082
7465 64 1 0 -3.497025 -3.610392 0.866833
7466 65 1 0 -3.183283 -2.002385 0.158809
7467 66 8 0 3.221404 2.907754 -0.409775
7468 67 8 0 1.662575 2.800292 -2.046154
7469 68 6 0 2.709943 2.940031 -3.020608
7470 69 1 0 2.215578 2.867643 -3.989182
7471 70 1 0 3.201595 3.910623 -2.913033
7472 71 1 0 3.451116 2.145159 -2.908652
7473 ---------------------------------------------------------------------
7474 Rotational constants (GHZ): 0.1231015 0.1133670 0.0950998
7475 Standard basis: 6-31+G(d) (6D, 7F)
7476 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
7477 130 alpha electrons 130 beta electrons
7478 nuclear repulsion energy 4058.8008774963 Hartrees.
7479 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
7480 Integral buffers will be 131072 words long.
7481 Raffenetti 2 integral format.
7482 Two-electron integral symmetry is turned off.
7483 Nuclear repulsion after empirical dispersion term = 4058.6575953179 Hartrees.
7484 Force inversion solution in PCM.
7485 ------------------------------------------------------------------------------
7486 Polarizable Continuum Model (PCM)
7487 =================================
7488 Model : PCM.
7489 Atomic radii : UFF (Universal Force Field).
7490 Polarization charges : Total charges.
7491 Charge compensation : None.
7492 Solution method : Matrix inversion.
7493 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
7494 Cavity algorithm : GePol (No added spheres)
7495 Default sphere list used, NSphG= 71.
7496 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
7497 Smoothing algorithm: York/Karplus (Gamma=1.0000).
7498 Polarization charges: spherical gaussians, with
7499 point-specific exponents (IZeta= 3).
7500 Self-potential: point-specific (ISelfS= 7).
7501 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
7502 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
7503 Cavity 1st derivative terms included.
7504 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
7505 ------------------------------------------------------------------------------
7506 One-electron integrals computed using PRISM.
7507 NBasis= 664 RedAO= T EigKep= 3.56D-06 NBF= 664
7508 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
7509 Initial guess from the checkpoint file: "irc_s_forward.chk"
7510 B after Tr= -0.000085 -0.000092 0.000020
7511 Rot= 1.000000 0.000001 -0.000009 0.000007 Ang= 0.00 deg.
7512 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
7513 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
7514 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
7515 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
7516 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
7517 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
7518 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
7519 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
7520 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
7521 Symmetry not used in FoFCou.
7522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
7523 Requested convergence on MAX density matrix=1.00D-06.
7524 Requested convergence on energy=1.00D-06.
7525 No special actions if energy rises.
7526 Inv3: Mode=1 IEnd= 60615075.
7527 Iteration 1 A*A^-1 deviation from unit magnitude is 1.87D-14 for 4470.
7528 Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 4486 1030.
7529 Iteration 1 A^-1*A deviation from unit magnitude is 1.87D-14 for 4470.
7530 Iteration 1 A^-1*A deviation from orthogonality is 2.71D-13 for 3947 3909.
7531 Error on total polarization charges = 0.02676
7532 SCF Done: E(UB3LYP) = -2315.29844179 A.U. after 10 cycles
7533 NFock= 10 Conv=0.43D-08 -V/T= 2.0067
7534 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
7535 <L.S>= 0.00000000000
7536 Annihilation of the first spin contaminant:
7537 S**2 before annihilation -0.0000, after 0.0000
7538 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
7539 Range of M.O.s used for correlation: 1 664
7540 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
7541 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
7542
7543 **** Warning!!: The largest alpha MO coefficient is 0.70726256D+02
7544
7545
7546 **** Warning!!: The largest beta MO coefficient is 0.70726256D+02
7547
7548 Symmetrizing basis deriv contribution to polar:
7549 IMax=3 JMax=2 DiffMx= 0.00D+00
7550 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
7551 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
7552 -------------------------------------------------------------------
7553 Center Atomic Forces (Hartrees/Bohr)
7554 Number Number X Y Z
7555 -------------------------------------------------------------------
7556 1 6 0.000517476 0.000597753 0.000167381
7557 2 6 0.001124437 0.000850936 0.000438140
7558 3 6 0.000221878 0.000415268 0.000451299
7559 4 19 -0.000520395 0.000143577 -0.000238072
7560 5 6 -0.000359837 -0.000426505 -0.000258446
7561 6 14 -0.000982502 -0.001225514 -0.000633847
7562 7 6 -0.001715161 -0.000701384 -0.000136031
7563 8 8 0.000441334 -0.000701204 -0.000265009
7564 9 1 0.000170247 -0.000069368 -0.000040684
7565 10 1 -0.000013624 0.000030296 -0.000002423
7566 11 1 -0.000045729 -0.000032387 -0.000022601
7567 12 1 -0.000040160 -0.000048934 -0.000005448
7568 13 1 -0.000029576 -0.000038678 -0.000026744
7569 14 1 -0.000127166 -0.000109122 -0.000060017
7570 15 1 -0.000194535 -0.000051474 0.000061715
7571 16 1 -0.000220475 -0.000083191 -0.000021901
7572 17 1 0.000105797 0.000106620 0.000036267
7573 18 1 0.000171896 0.000058436 0.000004009
7574 19 1 0.000106586 -0.000034399 0.000215500
7575 20 6 0.000551092 0.000037702 0.000141041
7576 21 1 0.000071630 -0.000007480 0.000020509
7577 22 1 0.000019799 0.000039427 0.000020893
7578 23 1 0.000068389 0.000013825 0.000022832
7579 24 8 -0.000077305 0.000033218 -0.000059537
7580 25 8 -0.000021892 -0.000013915 0.000011898
7581 26 8 -0.000038203 -0.000053375 0.000048688
7582 27 8 -0.000129340 0.000057474 0.000026173
7583 28 8 -0.000067766 0.000047290 0.000019167
7584 29 8 -0.000014025 0.000356990 -0.000075685
7585 30 6 -0.000011914 -0.000050338 0.000049358
7586 31 1 -0.000003754 -0.000005415 0.000004529
7587 32 1 0.000001221 -0.000004856 0.000005637
7588 33 6 0.000003035 -0.000019216 0.000025412
7589 34 1 0.000001111 -0.000000760 0.000001856
7590 35 1 0.000000964 -0.000001634 0.000002415
7591 36 6 0.000002367 -0.000019867 -0.000003737
7592 37 1 0.000001096 -0.000003569 0.000000855
7593 38 1 0.000000514 -0.000002242 -0.000002537
7594 39 6 -0.000010265 -0.000007110 -0.000001704
7595 40 1 0.000001830 -0.000004615 -0.000000518
7596 41 1 -0.000000699 0.000001071 0.000004564
7597 42 6 0.000052953 -0.000068685 0.000058966
7598 43 1 0.000016531 0.000000662 0.000015607
7599 44 1 0.000006669 -0.000024191 0.000008825
7600 45 6 -0.000031174 -0.000016093 -0.000009571
7601 46 1 -0.000018831 -0.000011045 -0.000010148
7602 47 1 0.000007131 -0.000011603 0.000007971
7603 48 6 -0.000044054 0.000045174 0.000005458
7604 49 1 0.000003797 -0.000008989 -0.000006898
7605 50 1 -0.000013546 -0.000000951 0.000012508
7606 51 6 -0.000029820 0.000015225 -0.000004983
7607 52 1 -0.000002145 -0.000002942 0.000000228
7608 53 1 -0.000001779 0.000001377 -0.000003994
7609 54 6 -0.000100083 0.000099911 0.000052808
7610 55 1 -0.000011071 0.000010177 0.000012274
7611 56 1 -0.000013567 0.000014466 0.000000309
7612 57 6 -0.000078987 0.000067922 0.000016376
7613 58 1 -0.000005476 0.000006264 -0.000000319
7614 59 1 -0.000006578 0.000005584 0.000001113
7615 60 6 -0.000060003 -0.000001242 0.000023154
7616 61 1 -0.000005911 -0.000000015 0.000002554
7617 62 1 -0.000002850 0.000000249 -0.000000570
7618 63 6 -0.000046783 -0.000042638 0.000053092
7619 64 1 -0.000002283 -0.000004887 0.000004424
7620 65 1 -0.000006369 -0.000002844 0.000006093
7621 66 8 0.001018495 0.000617163 -0.000231732
7622 67 8 0.000383416 0.000516553 0.000231080
7623 68 6 0.000039212 -0.000193334 -0.000116260
7624 69 1 -0.000022487 -0.000035546 0.000003652
7625 70 1 0.000024670 -0.000021930 -0.000052260
7626 71 1 -0.000007454 -0.000027123 -0.000004953
7627 -------------------------------------------------------------------
7628 Cartesian Forces: Max 0.001715161 RMS 0.000255888
7629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
7630 Pt 22 Step number 1 out of a maximum of 20
7631 Modified Bulirsch-Stoer Extrapolation Cycles:
7632 EPS = 0.000010000000000
7633 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 6.01D-05
7634 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 4.01D-05
7635 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 1.09D-07
7636 Maximum DWI energy std dev = 0.000000735 at pt 24
7637 Maximum DWI gradient std dev = 0.097313893 at pt 58
7638 CORRECTOR INTEGRATION CONVERGENCE:
7639 Recorrection delta-x convergence threshold: 0.010000
7640 Delta-x Convergence Met
7641 Point Number: 22 Path Number: 1
7642 CHANGE IN THE REACTION COORDINATE = 0.13735
7643 NET REACTION COORDINATE UP TO THIS POINT = 3.02043
7644 # OF POINTS ALONG THE PATH = 22
7645 # OF STEPS = 1
7646
7647 Calculating another point on the path.
7648 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
7649 Symmetry turned off by external request.
7650 Stoichiometry C19H41KO9Si
7651 Framework group C1[X(C19H41KO9Si)]
7652 Deg. of freedom 207
7653 Full point group C1 NOp 1
7654 Input orientation:
7655 ---------------------------------------------------------------------
7656 Center Atomic Atomic Coordinates (Angstroms)
7657 Number Number Type X Y Z
7658 ---------------------------------------------------------------------
7659 1 6 0 2.046714 2.859706 -0.746290
7660 2 6 0 0.923302 2.873312 0.194393
7661 3 6 0 -0.351539 3.127809 -0.153981
7662 4 19 0 0.205360 -0.762998 0.458989
7663 5 6 0 -3.341752 1.034542 0.957317
7664 6 14 0 -3.223499 1.338660 -0.949190
7665 7 6 0 -3.156846 -0.178201 -2.136573
7666 8 8 0 -3.072465 2.970582 -1.590427
7667 9 1 0 -1.628846 1.375137 -0.893735
7668 10 1 0 -4.805101 1.469257 -1.057995
7669 11 1 0 -4.181059 0.373792 1.216799
7670 12 1 0 -2.421573 0.643714 1.410964
7671 13 1 0 -3.546466 2.005596 1.434665
7672 14 1 0 -2.321130 -0.849692 -1.915254
7673 15 1 0 -4.090779 -0.758563 -2.160901
7674 16 1 0 -2.993961 0.220752 -3.150537
7675 17 1 0 1.202084 2.714901 1.231378
7676 18 1 0 -1.131415 3.186961 0.596099
7677 19 1 0 -0.654619 3.352800 -1.166258
7678 20 6 0 -4.195848 3.745358 -1.959908
7679 21 1 0 -3.834001 4.712787 -2.334099
7680 22 1 0 -4.790598 3.269229 -2.754223
7681 23 1 0 -4.872266 3.934650 -1.112530
7682 24 8 0 2.197503 -0.223211 2.545249
7683 25 8 0 -0.450890 -0.897099 3.303179
7684 26 8 0 -1.767291 -2.664145 1.523978
7685 27 8 0 -1.024426 -2.720916 -1.182911
7686 28 8 0 1.496703 -1.828882 -2.000345
7687 29 8 0 2.916312 -0.230430 -0.165014
7688 30 6 0 -2.383400 -2.188473 2.716848
7689 31 1 0 -2.942998 -1.267405 2.511668
7690 32 1 0 -3.084699 -2.942744 3.104926
7691 33 6 0 -1.314475 -1.937335 3.751998
7692 34 1 0 -0.729920 -2.853386 3.923742
7693 35 1 0 -1.793699 -1.648471 4.699570
7694 36 6 0 0.573740 -0.612702 4.249250
7695 37 1 0 0.134883 -0.191767 5.166551
7696 38 1 0 1.105270 -1.539284 4.511855
7697 39 6 0 1.546061 0.379141 3.657920
7698 40 1 0 2.282703 0.654184 4.427226
7699 41 1 0 1.023031 1.293995 3.340626
7700 42 6 0 3.292511 0.553074 2.065251
7701 43 1 0 2.957158 1.558960 1.789593
7702 44 1 0 4.060297 0.643957 2.848626
7703 45 6 0 3.895945 -0.128694 0.861723
7704 46 1 0 4.260945 -1.133086 1.124521
7705 47 1 0 4.746108 0.474198 0.512600
7706 48 6 0 3.474296 -0.648972 -1.402839
7707 49 1 0 4.207571 0.092765 -1.752793
7708 50 1 0 3.989161 -1.613291 -1.277545
7709 51 6 0 2.367626 -0.785188 -2.420948
7710 52 1 0 2.806743 -1.024998 -3.401148
7711 53 1 0 1.807571 0.156405 -2.511551
7712 54 6 0 0.460832 -2.098880 -2.937576
7713 55 1 0 -0.132669 -1.190695 -3.115811
7714 56 1 0 0.890110 -2.428998 -3.895671
7715 57 6 0 -0.419242 -3.192547 -2.379455
7716 58 1 0 0.172152 -4.096778 -2.171967
7717 59 1 0 -1.192417 -3.443107 -3.121020
7718 60 6 0 -2.001586 -3.609801 -0.658679
7719 61 1 0 -2.740994 -3.857920 -1.434674
7720 62 1 0 -1.520838 -4.541048 -0.323557
7721 63 6 0 -2.712215 -2.936827 0.492390
7722 64 1 0 -3.497163 -3.610750 0.867169
7723 65 1 0 -3.183709 -2.002634 0.159294
7724 66 8 0 3.225610 2.910443 -0.410841
7725 67 8 0 1.664192 2.802532 -2.044970
7726 68 6 0 2.710186 2.938897 -3.021285
7727 69 1 0 2.214134 2.865061 -3.988914
7728 70 1 0 3.203324 3.909090 -2.916683
7729 71 1 0 3.450515 2.143284 -2.908901
7730 ---------------------------------------------------------------------
7731 Rotational constants (GHZ): 0.1231237 0.1132939 0.0950568
7732 Standard basis: 6-31+G(d) (6D, 7F)
7733 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
7734 130 alpha electrons 130 beta electrons
7735 nuclear repulsion energy 4058.2013530265 Hartrees.
7736 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
7737 Integral buffers will be 131072 words long.
7738 Raffenetti 2 integral format.
7739 Two-electron integral symmetry is turned off.
7740 Nuclear repulsion after empirical dispersion term = 4058.0581288234 Hartrees.
7741 Force inversion solution in PCM.
7742 ------------------------------------------------------------------------------
7743 Polarizable Continuum Model (PCM)
7744 =================================
7745 Model : PCM.
7746 Atomic radii : UFF (Universal Force Field).
7747 Polarization charges : Total charges.
7748 Charge compensation : None.
7749 Solution method : Matrix inversion.
7750 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
7751 Cavity algorithm : GePol (No added spheres)
7752 Default sphere list used, NSphG= 71.
7753 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
7754 Smoothing algorithm: York/Karplus (Gamma=1.0000).
7755 Polarization charges: spherical gaussians, with
7756 point-specific exponents (IZeta= 3).
7757 Self-potential: point-specific (ISelfS= 7).
7758 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
7759 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
7760 Cavity 1st derivative terms included.
7761 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
7762 ------------------------------------------------------------------------------
7763 One-electron integrals computed using PRISM.
7764 NBasis= 664 RedAO= T EigKep= 3.56D-06 NBF= 664
7765 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
7766 Initial guess from the checkpoint file: "irc_s_forward.chk"
7767 B after Tr= -0.000118 -0.000115 0.000018
7768 Rot= 1.000000 0.000001 -0.000012 0.000010 Ang= 0.00 deg.
7769 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
7770 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
7771 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
7772 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
7773 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
7774 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
7775 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
7776 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
7777 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
7778 Symmetry not used in FoFCou.
7779 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
7780 Requested convergence on MAX density matrix=1.00D-06.
7781 Requested convergence on energy=1.00D-06.
7782 No special actions if energy rises.
7783 Inv3: Mode=1 IEnd= 60777003.
7784 Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 4480.
7785 Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 4472 3511.
7786 Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 4480.
7787 Iteration 1 A^-1*A deviation from orthogonality is 9.48D-14 for 3959 3914.
7788 Error on total polarization charges = 0.02676
7789 SCF Done: E(UB3LYP) = -2315.29858283 A.U. after 10 cycles
7790 NFock= 10 Conv=0.19D-08 -V/T= 2.0067
7791 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
7792 <L.S>= 0.00000000000
7793 Annihilation of the first spin contaminant:
7794 S**2 before annihilation -0.0000, after 0.0000
7795 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
7796 Range of M.O.s used for correlation: 1 664
7797 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
7798 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
7799
7800 **** Warning!!: The largest alpha MO coefficient is 0.70168721D+02
7801
7802
7803 **** Warning!!: The largest beta MO coefficient is 0.70168721D+02
7804
7805 Symmetrizing basis deriv contribution to polar:
7806 IMax=3 JMax=2 DiffMx= 0.00D+00
7807 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
7808 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
7809 -------------------------------------------------------------------
7810 Center Atomic Forces (Hartrees/Bohr)
7811 Number Number X Y Z
7812 -------------------------------------------------------------------
7813 1 6 0.000822053 0.000552423 -0.000087889
7814 2 6 0.000224481 0.000876989 0.000331416
7815 3 6 0.001565677 0.000391235 0.000925497
7816 4 19 -0.000507677 0.000187080 -0.000248940
7817 5 6 -0.000416201 -0.000464637 -0.000258123
7818 6 14 -0.000352520 -0.001158933 -0.000567934
7819 7 6 -0.001777200 -0.000781684 -0.000103920
7820 8 8 0.000374844 -0.000670606 -0.000283909
7821 9 1 -0.000389751 -0.000157966 -0.000065979
7822 10 1 -0.000028499 0.000015907 -0.000005445
7823 11 1 -0.000020074 -0.000019808 -0.000023595
7824 12 1 -0.000023945 -0.000029731 -0.000033992
7825 13 1 -0.000015892 -0.000018593 -0.000016418
7826 14 1 -0.000151132 -0.000014091 -0.000057075
7827 15 1 -0.000050816 0.000029248 0.000091638
7828 16 1 -0.000185422 -0.000067545 -0.000013345
7829 17 1 0.000056733 0.000096843 0.000004573
7830 18 1 -0.000137580 -0.000058848 0.000162012
7831 19 1 -0.000125258 -0.000053650 -0.000252725
7832 20 6 0.000621163 0.000027427 0.000160241
7833 21 1 0.000075648 -0.000009069 0.000018066
7834 22 1 0.000022160 0.000034455 0.000016652
7835 23 1 0.000068024 0.000015481 0.000023689
7836 24 8 -0.000072876 0.000040705 -0.000067387
7837 25 8 -0.000022438 -0.000013157 0.000016671
7838 26 8 -0.000038881 -0.000053436 0.000052959
7839 27 8 -0.000145248 0.000059667 0.000018285
7840 28 8 -0.000065673 0.000057939 0.000019103
7841 29 8 -0.000020502 0.000355998 -0.000072397
7842 30 6 -0.000013518 -0.000052962 0.000050207
7843 31 1 -0.000003666 -0.000005943 0.000005334
7844 32 1 0.000001906 -0.000006658 0.000005658
7845 33 6 0.000001836 -0.000023410 0.000026848
7846 34 1 0.000002533 -0.000000907 0.000001817
7847 35 1 0.000001254 -0.000002179 0.000002823
7848 36 6 -0.000004503 -0.000021478 -0.000008402
7849 37 1 0.000001682 -0.000002390 0.000000967
7850 38 1 0.000001137 -0.000000903 -0.000002686
7851 39 6 -0.000013242 -0.000006139 -0.000000361
7852 40 1 0.000000344 -0.000002869 -0.000001818
7853 41 1 -0.000001135 0.000000562 0.000002760
7854 42 6 0.000052600 -0.000079993 0.000064423
7855 43 1 0.000013056 -0.000000083 0.000014617
7856 44 1 -0.000000315 -0.000016312 -0.000000343
7857 45 6 -0.000028960 -0.000026598 -0.000007514
7858 46 1 -0.000015497 -0.000003027 -0.000007111
7859 47 1 0.000005959 -0.000010020 0.000005272
7860 48 6 -0.000042723 0.000032939 -0.000003447
7861 49 1 0.000004066 -0.000006075 -0.000003624
7862 50 1 -0.000011404 0.000002832 0.000007894
7863 51 6 -0.000037694 0.000012963 -0.000003991
7864 52 1 -0.000001691 0.000000266 0.000001402
7865 53 1 -0.000001503 0.000002086 -0.000002880
7866 54 6 -0.000113907 0.000110527 0.000046692
7867 55 1 -0.000006467 0.000006691 0.000012224
7868 56 1 -0.000009904 0.000013066 0.000000546
7869 57 6 -0.000087165 0.000075462 0.000019836
7870 58 1 -0.000004316 0.000005770 0.000001640
7871 59 1 -0.000004197 0.000005370 -0.000000742
7872 60 6 -0.000059746 0.000003407 0.000021812
7873 61 1 -0.000005734 -0.000001162 0.000003215
7874 62 1 0.000000326 0.000000839 -0.000001089
7875 63 6 -0.000051783 -0.000041093 0.000054444
7876 64 1 -0.000000941 -0.000006668 0.000005448
7877 65 1 -0.000005048 -0.000004985 0.000006940
7878 66 8 0.000731571 0.000630023 -0.000256337
7879 67 8 0.000374060 0.000517678 0.000410644
7880 68 6 0.000060475 -0.000186164 -0.000132582
7881 69 1 -0.000011495 -0.000030189 0.000014048
7882 70 1 0.000010783 -0.000032549 -0.000039887
7883 71 1 -0.000010230 -0.000019367 0.000003573
7884 -------------------------------------------------------------------
7885 Cartesian Forces: Max 0.001777200 RMS 0.000266837
7886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
7887 Pt 23 Step number 1 out of a maximum of 20
7888 Modified Bulirsch-Stoer Extrapolation Cycles:
7889 EPS = 0.000010000000000
7890 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 3.92D-05
7891 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 2.62D-05
7892 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 2.10D-07
7893 Maximum DWI energy std dev = 0.000001131 at pt 24
7894 Maximum DWI gradient std dev = 0.181622935 at pt 38
7895 CORRECTOR INTEGRATION CONVERGENCE:
7896 Recorrection delta-x convergence threshold: 0.010000
7897 Delta-x Convergence NOT Met
7898 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
7899 Symmetry turned off by external request.
7900 Stoichiometry C19H41KO9Si
7901 Framework group C1[X(C19H41KO9Si)]
7902 Deg. of freedom 207
7903 Full point group C1 NOp 1
7904 Input orientation:
7905 ---------------------------------------------------------------------
7906 Center Atomic Atomic Coordinates (Angstroms)
7907 Number Number Type X Y Z
7908 ---------------------------------------------------------------------
7909 1 6 0 2.046810 2.859662 -0.746539
7910 2 6 0 0.922999 2.873380 0.194382
7911 3 6 0 -0.350881 3.128608 -0.153708
7912 4 19 0 0.205317 -0.763017 0.458978
7913 5 6 0 -3.341862 1.034474 0.957393
7914 6 14 0 -3.223110 1.338600 -0.949152
7915 7 6 0 -3.156801 -0.178235 -2.136550
7916 8 8 0 -3.072591 2.970682 -1.590488
7917 9 1 0 -1.631490 1.374043 -0.894195
7918 10 1 0 -4.805079 1.469168 -1.058049
7919 11 1 0 -4.180987 0.373657 1.217094
7920 12 1 0 -2.421439 0.643851 1.410781
7921 13 1 0 -3.546436 2.005588 1.434760
7922 14 1 0 -2.320719 -0.849059 -1.914999
7923 15 1 0 -4.090248 -0.758911 -2.160982
7924 16 1 0 -2.993624 0.220984 -3.150366
7925 17 1 0 1.201724 2.714717 1.231302
7926 18 1 0 -1.131872 3.185896 0.595990
7927 19 1 0 -0.655256 3.351601 -1.166780
7928 20 6 0 -4.195878 3.745351 -1.959931
7929 21 1 0 -3.834105 4.712805 -2.334158
7930 22 1 0 -4.790627 3.269205 -2.754250
7931 23 1 0 -4.872349 3.934640 -1.112582
7932 24 8 0 2.197498 -0.223219 2.545237
7933 25 8 0 -0.450895 -0.897111 3.303181
7934 26 8 0 -1.767302 -2.664164 1.523985
7935 27 8 0 -1.024447 -2.720938 -1.182911
7936 28 8 0 1.496687 -1.828891 -2.000348
7937 29 8 0 2.916289 -0.230434 -0.165021
7938 30 6 0 -2.383412 -2.188486 2.716852
7939 31 1 0 -2.943004 -1.267415 2.511672
7940 32 1 0 -3.084703 -2.942765 3.104933
7941 33 6 0 -1.314484 -1.937352 3.752000
7942 34 1 0 -0.729917 -2.853397 3.923739
7943 35 1 0 -1.793699 -1.648488 4.699575
7944 36 6 0 0.573727 -0.612713 4.249245
7945 37 1 0 0.134880 -0.191764 5.166545
7946 38 1 0 1.105267 -1.539286 4.511858
7947 39 6 0 1.546047 0.379132 3.657913
7948 40 1 0 2.282684 0.654200 4.427209
7949 41 1 0 1.023004 1.293973 3.340601
7950 42 6 0 3.292481 0.553064 2.065234
7951 43 1 0 2.957081 1.558933 1.789554
7952 44 1 0 4.060255 0.644060 2.848586
7953 45 6 0 3.895937 -0.128698 0.861716
7954 46 1 0 4.260980 -1.133057 1.124526
7955 47 1 0 4.746073 0.474219 0.512569
7956 48 6 0 3.474279 -0.648985 -1.402862
7957 49 1 0 4.207538 0.092780 -1.752791
7958 50 1 0 3.989177 -1.613278 -1.277586
7959 51 6 0 2.367595 -0.785208 -2.420953
7960 52 1 0 2.806711 -1.024980 -3.401162
7961 53 1 0 1.807537 0.156388 -2.511547
7962 54 6 0 0.460808 -2.098904 -2.937588
7963 55 1 0 -0.132673 -1.190721 -3.115846
7964 56 1 0 0.890120 -2.429051 -3.895657
7965 57 6 0 -0.419267 -3.192562 -2.379446
7966 58 1 0 0.172143 -4.096786 -2.171952
7967 59 1 0 -1.192423 -3.443133 -3.121027
7968 60 6 0 -2.001599 -3.609820 -0.658673
7969 61 1 0 -2.741005 -3.857956 -1.434662
7970 62 1 0 -1.520826 -4.541056 -0.323547
7971 63 6 0 -2.712233 -2.936843 0.492393
7972 64 1 0 -3.497165 -3.610779 0.867181
7973 65 1 0 -3.183720 -2.002653 0.159295
7974 66 8 0 3.225424 2.910446 -0.410831
7975 67 8 0 1.664198 2.802523 -2.044878
7976 68 6 0 2.710200 2.938908 -3.021298
7977 69 1 0 2.214150 2.865121 -3.988894
7978 70 1 0 3.203232 3.909094 -2.916534
7979 71 1 0 3.450513 2.143318 -2.908836
7980 ---------------------------------------------------------------------
7981 Rotational constants (GHZ): 0.1231233 0.1132942 0.0950576
7982 Standard basis: 6-31+G(d) (6D, 7F)
7983 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
7984 130 alpha electrons 130 beta electrons
7985 nuclear repulsion energy 4058.2233384890 Hartrees.
7986 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
7987 Integral buffers will be 131072 words long.
7988 Raffenetti 2 integral format.
7989 Two-electron integral symmetry is turned off.
7990 Nuclear repulsion after empirical dispersion term = 4058.0801132125 Hartrees.
7991 Force inversion solution in PCM.
7992 ------------------------------------------------------------------------------
7993 Polarizable Continuum Model (PCM)
7994 =================================
7995 Model : PCM.
7996 Atomic radii : UFF (Universal Force Field).
7997 Polarization charges : Total charges.
7998 Charge compensation : None.
7999 Solution method : Matrix inversion.
8000 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
8001 Cavity algorithm : GePol (No added spheres)
8002 Default sphere list used, NSphG= 71.
8003 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
8004 Smoothing algorithm: York/Karplus (Gamma=1.0000).
8005 Polarization charges: spherical gaussians, with
8006 point-specific exponents (IZeta= 3).
8007 Self-potential: point-specific (ISelfS= 7).
8008 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
8009 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
8010 Cavity 1st derivative terms included.
8011 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
8012 ------------------------------------------------------------------------------
8013 One-electron integrals computed using PRISM.
8014 NBasis= 664 RedAO= T EigKep= 3.56D-06 NBF= 664
8015 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
8016 Initial guess from the checkpoint file: "irc_s_forward.chk"
8017 B after Tr= -0.000005 -0.000006 -0.000001
8018 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg.
8019 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
8020 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
8021 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
8022 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
8023 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
8024 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
8025 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
8026 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
8027 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
8028 Symmetry not used in FoFCou.
8029 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
8030 Requested convergence on MAX density matrix=1.00D-06.
8031 Requested convergence on energy=1.00D-06.
8032 No special actions if energy rises.
8033 Inv3: Mode=1 IEnd= 60777003.
8034 Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 4490.
8035 Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 4482 3465.
8036 Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 4490.
8037 Iteration 1 A^-1*A deviation from orthogonality is 2.86D-13 for 3952 3914.
8038 Error on total polarization charges = 0.02677
8039 SCF Done: E(UB3LYP) = -2315.29858474 A.U. after 10 cycles
8040 NFock= 10 Conv=0.11D-08 -V/T= 2.0067
8041 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
8042 <L.S>= 0.00000000000
8043 Annihilation of the first spin contaminant:
8044 S**2 before annihilation -0.0000, after 0.0000
8045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
8046 Range of M.O.s used for correlation: 1 664
8047 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
8048 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
8049
8050 **** Warning!!: The largest alpha MO coefficient is 0.70106421D+02
8051
8052
8053 **** Warning!!: The largest beta MO coefficient is 0.70106421D+02
8054
8055 Symmetrizing basis deriv contribution to polar:
8056 IMax=3 JMax=2 DiffMx= 0.00D+00
8057 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
8058 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
8059 -------------------------------------------------------------------
8060 Center Atomic Forces (Hartrees/Bohr)
8061 Number Number X Y Z
8062 -------------------------------------------------------------------
8063 1 6 0.000546502 0.000569380 0.000095332
8064 2 6 0.000975678 0.000807843 0.000410995
8065 3 6 0.000402244 0.000418628 0.000472659
8066 4 19 -0.000511386 0.000175499 -0.000244453
8067 5 6 -0.000381803 -0.000432051 -0.000245821
8068 6 14 -0.000806770 -0.001208115 -0.000596248
8069 7 6 -0.001708489 -0.000705021 -0.000103772
8070 8 8 0.000428410 -0.000676697 -0.000274251
8071 9 1 0.000090271 -0.000094543 -0.000049619
8072 10 1 -0.000020556 0.000030258 -0.000003742
8073 11 1 -0.000040357 -0.000031023 -0.000015225
8074 12 1 -0.000035177 -0.000043684 -0.000013222
8075 13 1 -0.000025357 -0.000035818 -0.000022456
8076 14 1 -0.000121708 -0.000082337 -0.000057723
8077 15 1 -0.000173342 -0.000052066 0.000063242
8078 16 1 -0.000207341 -0.000075834 -0.000027171
8079 17 1 0.000093912 0.000100476 0.000035722
8080 18 1 0.000126951 0.000017940 0.000017759
8081 19 1 0.000082137 -0.000062002 0.000180896
8082 20 6 0.000583263 0.000053649 0.000144225
8083 21 1 0.000072283 -0.000003597 0.000017837
8084 22 1 0.000016163 0.000036437 0.000016145
8085 23 1 0.000065322 0.000017545 0.000023154
8086 24 8 -0.000076256 0.000034756 -0.000062293
8087 25 8 -0.000023997 -0.000014401 0.000013992
8088 26 8 -0.000038054 -0.000052415 0.000050489
8089 27 8 -0.000140607 0.000064512 0.000019987
8090 28 8 -0.000071222 0.000056285 0.000019202
8091 29 8 -0.000017345 0.000351474 -0.000075044
8092 30 6 -0.000012728 -0.000053767 0.000051654
8093 31 1 -0.000003836 -0.000005599 0.000004777
8094 32 1 0.000001570 -0.000005496 0.000005615
8095 33 6 0.000003232 -0.000022920 0.000026794
8096 34 1 0.000001538 -0.000000835 0.000001704
8097 35 1 0.000001162 -0.000002029 0.000002577
8098 36 6 -0.000000277 -0.000019409 -0.000005544
8099 37 1 0.000001153 -0.000003179 0.000000809
8100 38 1 0.000000657 -0.000001862 -0.000002493
8101 39 6 -0.000014375 -0.000005492 -0.000003789
8102 40 1 0.000001188 -0.000003634 -0.000001003
8103 41 1 -0.000001114 0.000000961 0.000003616
8104 42 6 0.000047758 -0.000068228 0.000055916
8105 43 1 0.000014604 0.000000922 0.000014337
8106 44 1 0.000005553 -0.000021019 0.000007499
8107 45 6 -0.000030217 -0.000016209 -0.000008963
8108 46 1 -0.000016983 -0.000010209 -0.000009021
8109 47 1 0.000007066 -0.000010375 0.000007153
8110 48 6 -0.000044257 0.000042509 0.000000911
8111 49 1 0.000003992 -0.000007717 -0.000006526
8112 50 1 -0.000012367 -0.000000923 0.000011041
8113 51 6 -0.000033850 0.000017375 -0.000004996
8114 52 1 -0.000002479 -0.000001836 0.000000151
8115 53 1 -0.000001961 0.000001498 -0.000003574
8116 54 6 -0.000104971 0.000104023 0.000050129
8117 55 1 -0.000010337 0.000009883 0.000011415
8118 56 1 -0.000012672 0.000013908 0.000000336
8119 57 6 -0.000083618 0.000073198 0.000017087
8120 58 1 -0.000005285 0.000006657 0.000000220
8121 59 1 -0.000005953 0.000005429 0.000000722
8122 60 6 -0.000060387 0.000000608 0.000023392
8123 61 1 -0.000005647 -0.000000488 0.000002881
8124 62 1 -0.000001860 0.000000889 -0.000000637
8125 63 6 -0.000048766 -0.000043561 0.000054690
8126 64 1 -0.000001735 -0.000005334 0.000004613
8127 65 1 -0.000006443 -0.000003352 0.000006485
8128 66 8 0.000923107 0.000631318 -0.000220168
8129 67 8 0.000380932 0.000505690 0.000269779
8130 68 6 0.000048858 -0.000190371 -0.000112817
8131 69 1 -0.000020698 -0.000034248 0.000002005
8132 70 1 0.000023603 -0.000016803 -0.000046792
8133 71 1 -0.000006524 -0.000025050 -0.000002579
8134 -------------------------------------------------------------------
8135 Cartesian Forces: Max 0.001708489 RMS 0.000247085
8136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
8137 Error in corrector energy = -0.0000011833
8138 Magnitude of corrector gradient = 0.0036267416
8139 Magnitude of analytic gradient = 0.0036060865
8140 Magnitude of difference = 0.0006353206
8141 Angle between gradients (degrees)= 10.0732
8142 Pt 23 Step number 2 out of a maximum of 20
8143 Modified Bulirsch-Stoer Extrapolation Cycles:
8144 EPS = 0.000010000000000
8145 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 1.39D-05
8146 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 9.22D-06
8147 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 1.29D-07
8148 Maximum DWI energy std dev = 0.000000895 at pt 28
8149 Maximum DWI gradient std dev = 0.106274355 at pt 29
8150 CORRECTOR INTEGRATION CONVERGENCE:
8151 Recorrection delta-x convergence threshold: 0.010000
8152 Delta-x Convergence Met
8153 Point Number: 23 Path Number: 1
8154 CHANGE IN THE REACTION COORDINATE = 0.13736
8155 NET REACTION COORDINATE UP TO THIS POINT = 3.15779
8156 # OF POINTS ALONG THE PATH = 23
8157 # OF STEPS = 2
8158
8159 Calculating another point on the path.
8160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
8161 Symmetry turned off by external request.
8162 Stoichiometry C19H41KO9Si
8163 Framework group C1[X(C19H41KO9Si)]
8164 Deg. of freedom 207
8165 Full point group C1 NOp 1
8166 Input orientation:
8167 ---------------------------------------------------------------------
8168 Center Atomic Atomic Coordinates (Angstroms)
8169 Number Number Type X Y Z
8170 ---------------------------------------------------------------------
8171 1 6 0 2.050389 2.862980 -0.746198
8172 2 6 0 0.927522 2.878120 0.196632
8173 3 6 0 -0.346765 3.130763 -0.150147
8174 4 19 0 0.204375 -0.762678 0.458521
8175 5 6 0 -3.344104 1.031897 0.955949
8176 6 14 0 -3.224904 1.335559 -0.950630
8177 7 6 0 -3.166767 -0.182495 -2.137132
8178 8 8 0 -3.070719 2.967651 -1.591711
8179 9 1 0 -1.633701 1.365720 -0.898030
8180 10 1 0 -4.806927 1.471127 -1.058325
8181 11 1 0 -4.183614 0.371566 1.215669
8182 12 1 0 -2.423949 0.640847 1.409514
8183 13 1 0 -3.548196 2.003205 1.433134
8184 14 1 0 -2.330330 -0.854132 -1.919278
8185 15 1 0 -4.101265 -0.761626 -2.155973
8186 16 1 0 -3.008505 0.215472 -3.152264
8187 17 1 0 1.208117 2.721875 1.233415
8188 18 1 0 -1.127586 3.186039 0.600128
8189 19 1 0 -0.653696 3.348360 -1.163810
8190 20 6 0 -4.192397 3.745614 -1.959086
8191 21 1 0 -3.828532 4.712485 -2.332841
8192 22 1 0 -4.789352 3.271791 -2.753156
8193 23 1 0 -4.867426 3.935921 -1.110804
8194 24 8 0 2.197148 -0.223062 2.544950
8195 25 8 0 -0.451019 -0.897186 3.303246
8196 26 8 0 -1.767481 -2.664415 1.524215
8197 27 8 0 -1.025106 -2.720656 -1.182832
8198 28 8 0 1.496347 -1.828633 -2.000262
8199 29 8 0 2.916194 -0.228889 -0.165358
8200 30 6 0 -2.383497 -2.188824 2.717161
8201 31 1 0 -2.943296 -1.267870 2.512055
8202 32 1 0 -3.084592 -2.943224 3.105365
8203 33 6 0 -1.314474 -1.937507 3.752163
8204 34 1 0 -0.729782 -2.853478 3.923873
8205 35 1 0 -1.793616 -1.648666 4.699783
8206 36 6 0 0.573703 -0.612828 4.249204
8207 37 1 0 0.134959 -0.191984 5.166604
8208 38 1 0 1.105316 -1.539402 4.511668
8209 39 6 0 1.545936 0.379103 3.657878
8210 40 1 0 2.282726 0.653962 4.427098
8211 41 1 0 1.022883 1.294035 3.340828
8212 42 6 0 3.292732 0.552668 2.065549
8213 43 1 0 2.958103 1.559001 1.790586
8214 44 1 0 4.060531 0.642613 2.848992
8215 45 6 0 3.895745 -0.128789 0.861652
8216 46 1 0 4.259736 -1.133679 1.123879
8217 47 1 0 4.746575 0.473489 0.513062
8218 48 6 0 3.474001 -0.648743 -1.402875
8219 49 1 0 4.207825 0.092257 -1.753256
8220 50 1 0 3.988254 -1.613274 -1.276827
8221 51 6 0 2.367364 -0.785106 -2.420988
8222 52 1 0 2.806513 -1.025090 -3.401129
8223 53 1 0 1.807378 0.156518 -2.511812
8224 54 6 0 0.460162 -2.098296 -2.937305
8225 55 1 0 -0.133393 -1.190041 -3.115006
8226 56 1 0 0.889212 -2.428055 -3.895622
8227 57 6 0 -0.419782 -3.192134 -2.379339
8228 58 1 0 0.171743 -4.096294 -2.171889
8229 59 1 0 -1.192852 -3.442743 -3.120998
8230 60 6 0 -2.001961 -3.609829 -0.658531
8231 61 1 0 -2.741441 -3.858040 -1.434425
8232 62 1 0 -1.520914 -4.540993 -0.323597
8233 63 6 0 -2.712534 -2.937118 0.492723
8234 64 1 0 -3.497297 -3.611229 0.867556
8235 65 1 0 -3.184193 -2.002967 0.159806
8236 66 8 0 3.229259 2.913286 -0.411837
8237 67 8 0 1.665836 2.804738 -2.043573
8238 68 6 0 2.710508 2.937840 -3.021973
8239 69 1 0 2.212807 2.862664 -3.988598
8240 70 1 0 3.204807 3.907658 -2.919891
8241 71 1 0 3.449985 2.141576 -2.908935
8242 ---------------------------------------------------------------------
8243 Rotational constants (GHZ): 0.1231468 0.1132218 0.0950164
8244 Standard basis: 6-31+G(d) (6D, 7F)
8245 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
8246 130 alpha electrons 130 beta electrons
8247 nuclear repulsion energy 4057.6655650354 Hartrees.
8248 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
8249 Integral buffers will be 131072 words long.
8250 Raffenetti 2 integral format.
8251 Two-electron integral symmetry is turned off.
8252 Nuclear repulsion after empirical dispersion term = 4057.5223949374 Hartrees.
8253 Force inversion solution in PCM.
8254 ------------------------------------------------------------------------------
8255 Polarizable Continuum Model (PCM)
8256 =================================
8257 Model : PCM.
8258 Atomic radii : UFF (Universal Force Field).
8259 Polarization charges : Total charges.
8260 Charge compensation : None.
8261 Solution method : Matrix inversion.
8262 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
8263 Cavity algorithm : GePol (No added spheres)
8264 Default sphere list used, NSphG= 71.
8265 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
8266 Smoothing algorithm: York/Karplus (Gamma=1.0000).
8267 Polarization charges: spherical gaussians, with
8268 point-specific exponents (IZeta= 3).
8269 Self-potential: point-specific (ISelfS= 7).
8270 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
8271 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
8272 Cavity 1st derivative terms included.
8273 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
8274 ------------------------------------------------------------------------------
8275 One-electron integrals computed using PRISM.
8276 NBasis= 664 RedAO= T EigKep= 3.56D-06 NBF= 664
8277 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
8278 Initial guess from the checkpoint file: "irc_s_forward.chk"
8279 B after Tr= -0.000124 -0.000129 0.000011
8280 Rot= 1.000000 0.000001 -0.000010 0.000008 Ang= 0.00 deg.
8281 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
8282 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
8283 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
8284 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
8285 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
8286 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
8287 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
8288 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
8289 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
8290 Symmetry not used in FoFCou.
8291 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
8292 Requested convergence on MAX density matrix=1.00D-06.
8293 Requested convergence on energy=1.00D-06.
8294 No special actions if energy rises.
8295 Inv3: Mode=1 IEnd= 60804012.
8296 Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 4498.
8297 Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 4472 3511.
8298 Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 4498.
8299 Iteration 1 A^-1*A deviation from orthogonality is 1.30D-13 for 3958 3913.
8300 Error on total polarization charges = 0.02678
8301 SCF Done: E(UB3LYP) = -2315.29872382 A.U. after 10 cycles
8302 NFock= 10 Conv=0.34D-08 -V/T= 2.0067
8303 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
8304 <L.S>= 0.00000000000
8305 Annihilation of the first spin contaminant:
8306 S**2 before annihilation -0.0000, after 0.0000
8307 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
8308 Range of M.O.s used for correlation: 1 664
8309 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
8310 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
8311
8312 **** Warning!!: The largest alpha MO coefficient is 0.69416293D+02
8313
8314
8315 **** Warning!!: The largest beta MO coefficient is 0.69416293D+02
8316
8317 Symmetrizing basis deriv contribution to polar:
8318 IMax=3 JMax=2 DiffMx= 0.00D+00
8319 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
8320 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
8321 -------------------------------------------------------------------
8322 Center Atomic Forces (Hartrees/Bohr)
8323 Number Number X Y Z
8324 -------------------------------------------------------------------
8325 1 6 0.000465928 0.000561849 0.000155769
8326 2 6 0.001103571 0.000753890 0.000411267
8327 3 6 0.000111807 0.000341225 0.000370240
8328 4 19 -0.000507011 0.000199279 -0.000252333
8329 5 6 -0.000345360 -0.000411660 -0.000239162
8330 6 14 -0.000878961 -0.001199184 -0.000597709
8331 7 6 -0.001655260 -0.000666972 -0.000103161
8332 8 8 0.000459007 -0.000681339 -0.000261362
8333 9 1 0.000165776 -0.000060890 -0.000036426
8334 10 1 -0.000008756 0.000029633 -0.000002193
8335 11 1 -0.000042417 -0.000032315 -0.000021108
8336 12 1 -0.000037416 -0.000046785 -0.000005218
8337 13 1 -0.000027695 -0.000039171 -0.000024231
8338 14 1 -0.000111212 -0.000104304 -0.000055039
8339 15 1 -0.000190211 -0.000062497 0.000064022
8340 16 1 -0.000215756 -0.000082178 -0.000014316
8341 17 1 0.000099449 0.000101047 0.000035007
8342 18 1 0.000193640 0.000043051 -0.000019947
8343 19 1 0.000124045 -0.000059382 0.000265968
8344 20 6 0.000587598 0.000062781 0.000136446
8345 21 1 0.000074691 -0.000008093 0.000018325
8346 22 1 0.000022978 0.000041411 0.000022884
8347 23 1 0.000072434 0.000017502 0.000021668
8348 24 8 -0.000077864 0.000033639 -0.000061353
8349 25 8 -0.000027581 -0.000016295 0.000014235
8350 26 8 -0.000038669 -0.000050843 0.000050215
8351 27 8 -0.000148386 0.000073633 0.000016506
8352 28 8 -0.000079136 0.000062424 0.000019065
8353 29 8 -0.000013657 0.000341834 -0.000076175
8354 30 6 -0.000012322 -0.000057366 0.000054032
8355 31 1 -0.000004094 -0.000005972 0.000005267
8356 32 1 0.000001600 -0.000005672 0.000005733
8357 33 6 0.000004520 -0.000025397 0.000027852
8358 34 1 0.000001490 -0.000001069 0.000001621
8359 35 1 0.000001246 -0.000002450 0.000002758
8360 36 6 -0.000000396 -0.000017638 -0.000005367
8361 37 1 0.000000965 -0.000003262 0.000000731
8362 38 1 0.000000542 -0.000001905 -0.000002556
8363 39 6 -0.000017962 -0.000003428 -0.000008378
8364 40 1 0.000001025 -0.000003323 -0.000001018
8365 41 1 -0.000001411 0.000000889 0.000003131
8366 42 6 0.000042693 -0.000060219 0.000050049
8367 43 1 0.000014398 0.000001032 0.000013489
8368 44 1 0.000006202 -0.000021668 0.000008626
8369 45 6 -0.000031446 -0.000011266 -0.000011262
8370 46 1 -0.000017657 -0.000010277 -0.000009586
8371 47 1 0.000006416 -0.000010505 0.000007397
8372 48 6 -0.000045305 0.000045523 0.000000453
8373 49 1 0.000003267 -0.000008503 -0.000006880
8374 50 1 -0.000013139 -0.000000935 0.000011199
8375 51 6 -0.000035639 0.000022959 -0.000006326
8376 52 1 -0.000002965 -0.000002231 -0.000000136
8377 53 1 -0.000001794 0.000002202 -0.000003593
8378 54 6 -0.000104541 0.000105254 0.000049370
8379 55 1 -0.000011113 0.000010547 0.000010912
8380 56 1 -0.000013274 0.000014118 0.000000229
8381 57 6 -0.000085373 0.000076031 0.000015377
8382 58 1 -0.000005758 0.000007079 0.000000251
8383 59 1 -0.000006601 0.000005601 0.000000780
8384 60 6 -0.000060699 0.000001796 0.000023893
8385 61 1 -0.000005959 -0.000000661 0.000002952
8386 62 1 -0.000001916 0.000001105 -0.000000446
8387 63 6 -0.000048178 -0.000045346 0.000056526
8388 64 1 -0.000001933 -0.000005287 0.000004647
8389 65 1 -0.000006973 -0.000003096 0.000006430
8390 66 8 0.000951667 0.000639653 -0.000202807
8391 67 8 0.000375403 0.000484042 0.000210776
8392 68 6 0.000049941 -0.000176456 -0.000100491
8393 69 1 -0.000019341 -0.000033588 0.000003334
8394 70 1 0.000023320 -0.000017927 -0.000047905
8395 71 1 -0.000004479 -0.000023675 -0.000002947
8396 -------------------------------------------------------------------
8397 Cartesian Forces: Max 0.001655260 RMS 0.000244882
8398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
8399 Pt 24 Step number 1 out of a maximum of 20
8400 Modified Bulirsch-Stoer Extrapolation Cycles:
8401 EPS = 0.000010000000000
8402 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 2.40D-05
8403 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 1.60D-05
8404 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 1.14D-07
8405 Maximum DWI energy std dev = 0.000000068 at pt 29
8406 Maximum DWI gradient std dev = 0.122370370 at pt 29
8407 CORRECTOR INTEGRATION CONVERGENCE:
8408 Recorrection delta-x convergence threshold: 0.010000
8409 Delta-x Convergence Met
8410 Point Number: 24 Path Number: 1
8411 CHANGE IN THE REACTION COORDINATE = 0.13738
8412 NET REACTION COORDINATE UP TO THIS POINT = 3.29517
8413 # OF POINTS ALONG THE PATH = 24
8414 # OF STEPS = 1
8415
8416 Calculating another point on the path.
8417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
8418 Symmetry turned off by external request.
8419 Stoichiometry C19H41KO9Si
8420 Framework group C1[X(C19H41KO9Si)]
8421 Deg. of freedom 207
8422 Full point group C1 NOp 1
8423 Input orientation:
8424 ---------------------------------------------------------------------
8425 Center Atomic Atomic Coordinates (Angstroms)
8426 Number Number Type X Y Z
8427 ---------------------------------------------------------------------
8428 1 6 0 2.053897 2.866357 -0.745548
8429 2 6 0 0.932306 2.882668 0.198851
8430 3 6 0 -0.343454 3.131643 -0.146908
8431 4 19 0 0.203465 -0.762244 0.458042
8432 5 6 0 -3.346148 1.029383 0.954402
8433 6 14 0 -3.227072 1.332606 -0.952138
8434 7 6 0 -3.176769 -0.186694 -2.137602
8435 8 8 0 -3.068564 2.964447 -1.592878
8436 9 1 0 -1.633733 1.359156 -0.900908
8437 10 1 0 -4.808669 1.473122 -1.058556
8438 11 1 0 -4.186219 0.369563 1.213805
8439 12 1 0 -2.426516 0.637720 1.408452
8440 13 1 0 -3.549974 2.000808 1.431389
8441 14 1 0 -2.340364 -0.859885 -1.923737
8442 15 1 0 -4.112815 -0.763852 -2.150358
8443 16 1 0 -3.023948 0.209625 -3.154217
8444 17 1 0 1.214818 2.729338 1.235580
8445 18 1 0 -1.122795 3.187274 0.604404
8446 19 1 0 -0.651607 3.345973 -1.160307
8447 20 6 0 -4.188615 3.745939 -1.958174
8448 21 1 0 -3.822471 4.712119 -2.331478
8449 22 1 0 -4.787859 3.274528 -2.751929
8450 23 1 0 -4.862036 3.937368 -1.108883
8451 24 8 0 2.196805 -0.222895 2.544668
8452 25 8 0 -0.451140 -0.897252 3.303318
8453 26 8 0 -1.767654 -2.664630 1.524447
8454 27 8 0 -1.025804 -2.720287 -1.182770
8455 28 8 0 1.495987 -1.828315 -2.000171
8456 29 8 0 2.916138 -0.227333 -0.165696
8457 30 6 0 -2.383565 -2.189163 2.717491
8458 31 1 0 -2.943595 -1.268333 2.512485
8459 32 1 0 -3.084458 -2.943694 3.105812
8460 33 6 0 -1.314440 -1.937658 3.752337
8461 34 1 0 -0.729626 -2.853559 3.924007
8462 35 1 0 -1.793509 -1.648855 4.700007
8463 36 6 0 0.573699 -0.612929 4.249165
8464 37 1 0 0.135056 -0.192203 5.166669
8465 38 1 0 1.105381 -1.539511 4.511466
8466 39 6 0 1.545837 0.379090 3.657832
8467 40 1 0 2.282780 0.653732 4.426986
8468 41 1 0 1.022777 1.294114 3.341049
8469 42 6 0 3.293013 0.552288 2.065869
8470 43 1 0 2.959189 1.559093 1.791631
8471 44 1 0 4.060843 0.641078 2.849426
8472 45 6 0 3.895565 -0.128872 0.861586
8473 46 1 0 4.258462 -1.134319 1.123222
8474 47 1 0 4.747113 0.472742 0.513577
8475 48 6 0 3.473738 -0.648479 -1.402874
8476 49 1 0 4.208149 0.091717 -1.753731
8477 50 1 0 3.987298 -1.613281 -1.276053
8478 51 6 0 2.367152 -0.784947 -2.421021
8479 52 1 0 2.806322 -1.025196 -3.401088
8480 53 1 0 1.807268 0.156719 -2.512076
8481 54 6 0 0.459514 -2.097615 -2.937012
8482 55 1 0 -0.134130 -1.189284 -3.114148
8483 56 1 0 0.888273 -2.426966 -3.895595
8484 57 6 0 -0.420310 -3.191637 -2.379245
8485 58 1 0 0.171315 -4.095736 -2.171824
8486 59 1 0 -1.193300 -3.442284 -3.120977
8487 60 6 0 -2.002330 -3.609789 -0.658391
8488 61 1 0 -2.741895 -3.858082 -1.434180
8489 62 1 0 -1.520995 -4.540875 -0.323662
8490 63 6 0 -2.712829 -2.937368 0.493070
8491 64 1 0 -3.497426 -3.611652 0.867941
8492 65 1 0 -3.184683 -2.003257 0.160345
8493 66 8 0 3.233330 2.916246 -0.412839
8494 67 8 0 1.667518 2.806950 -2.042371
8495 68 6 0 2.710861 2.936799 -3.022585
8496 69 1 0 2.211566 2.860174 -3.988285
8497 70 1 0 3.206464 3.906263 -2.923335
8498 71 1 0 3.449576 2.139901 -2.909021
8499 ---------------------------------------------------------------------
8500 Rotational constants (GHZ): 0.1231738 0.1131505 0.0949754
8501 Standard basis: 6-31+G(d) (6D, 7F)
8502 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
8503 130 alpha electrons 130 beta electrons
8504 nuclear repulsion energy 4057.1135194346 Hartrees.
8505 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
8506 Integral buffers will be 131072 words long.
8507 Raffenetti 2 integral format.
8508 Two-electron integral symmetry is turned off.
8509 Nuclear repulsion after empirical dispersion term = 4056.9704031634 Hartrees.
8510 Force inversion solution in PCM.
8511 ------------------------------------------------------------------------------
8512 Polarizable Continuum Model (PCM)
8513 =================================
8514 Model : PCM.
8515 Atomic radii : UFF (Universal Force Field).
8516 Polarization charges : Total charges.
8517 Charge compensation : None.
8518 Solution method : Matrix inversion.
8519 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
8520 Cavity algorithm : GePol (No added spheres)
8521 Default sphere list used, NSphG= 71.
8522 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
8523 Smoothing algorithm: York/Karplus (Gamma=1.0000).
8524 Polarization charges: spherical gaussians, with
8525 point-specific exponents (IZeta= 3).
8526 Self-potential: point-specific (ISelfS= 7).
8527 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
8528 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
8529 Cavity 1st derivative terms included.
8530 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
8531 ------------------------------------------------------------------------------
8532 One-electron integrals computed using PRISM.
8533 NBasis= 664 RedAO= T EigKep= 3.56D-06 NBF= 664
8534 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
8535 Initial guess from the checkpoint file: "irc_s_forward.chk"
8536 B after Tr= -0.000096 -0.000105 0.000024
8537 Rot= 1.000000 -0.000001 -0.000011 0.000011 Ang= -0.00 deg.
8538 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
8539 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
8540 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
8541 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
8542 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
8543 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
8544 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
8545 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
8546 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
8547 Symmetry not used in FoFCou.
8548 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
8549 Requested convergence on MAX density matrix=1.00D-06.
8550 Requested convergence on energy=1.00D-06.
8551 No special actions if energy rises.
8552 Inv3: Mode=1 IEnd= 60804012.
8553 Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 4490.
8554 Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 4486 1154.
8555 Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 4490.
8556 Iteration 1 A^-1*A deviation from orthogonality is 4.85D-13 for 3949 3911.
8557 Error on total polarization charges = 0.02678
8558 SCF Done: E(UB3LYP) = -2315.29886046 A.U. after 10 cycles
8559 NFock= 10 Conv=0.20D-08 -V/T= 2.0067
8560 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
8561 <L.S>= 0.00000000000
8562 Annihilation of the first spin contaminant:
8563 S**2 before annihilation -0.0000, after 0.0000
8564 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
8565 Range of M.O.s used for correlation: 1 664
8566 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
8567 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
8568
8569 **** Warning!!: The largest alpha MO coefficient is 0.68845823D+02
8570
8571
8572 **** Warning!!: The largest beta MO coefficient is 0.68845823D+02
8573
8574 Symmetrizing basis deriv contribution to polar:
8575 IMax=3 JMax=2 DiffMx= 0.00D+00
8576 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
8577 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
8578 -------------------------------------------------------------------
8579 Center Atomic Forces (Hartrees/Bohr)
8580 Number Number X Y Z
8581 -------------------------------------------------------------------
8582 1 6 0.000662053 0.000524186 -0.000007371
8583 2 6 0.000471544 0.000761554 0.000332144
8584 3 6 0.001067612 0.000293887 0.000714815
8585 4 19 -0.000501579 0.000233411 -0.000264585
8586 5 6 -0.000368258 -0.000433002 -0.000233799
8587 6 14 -0.000519219 -0.001134201 -0.000539610
8588 7 6 -0.001642225 -0.000721240 -0.000076071
8589 8 8 0.000419001 -0.000652150 -0.000276750
8590 9 1 -0.000144604 -0.000131593 -0.000055933
8591 10 1 -0.000021745 0.000024236 -0.000004021
8592 11 1 -0.000028587 -0.000025376 -0.000020555
8593 12 1 -0.000029301 -0.000035926 -0.000023055
8594 13 1 -0.000020769 -0.000026505 -0.000018414
8595 14 1 -0.000143323 -0.000043346 -0.000056366
8596 15 1 -0.000089939 -0.000002361 0.000082888
8597 16 1 -0.000201294 -0.000076656 -0.000006128
8598 17 1 0.000069873 0.000095601 0.000012700
8599 18 1 -0.000038609 -0.000030151 0.000109137
8600 19 1 -0.000054465 -0.000059897 -0.000102174
8601 20 6 0.000631755 0.000050504 0.000144867
8602 21 1 0.000079938 -0.000008692 0.000017026
8603 22 1 0.000024540 0.000039884 0.000020617
8604 23 1 0.000075539 0.000019005 0.000023321
8605 24 8 -0.000074654 0.000038448 -0.000066571
8606 25 8 -0.000028390 -0.000016387 0.000017051
8607 26 8 -0.000038978 -0.000050396 0.000052572
8608 27 8 -0.000159271 0.000076579 0.000010462
8609 28 8 -0.000080505 0.000072417 0.000019475
8610 29 8 -0.000017710 0.000336679 -0.000073977
8611 30 6 -0.000013283 -0.000059261 0.000054771
8612 31 1 -0.000004157 -0.000006637 0.000006043
8613 32 1 0.000002133 -0.000007178 0.000006046
8614 33 6 0.000004011 -0.000029129 0.000028851
8615 34 1 0.000002598 -0.000001232 0.000001702
8616 35 1 0.000001557 -0.000002923 0.000003158
8617 36 6 -0.000005329 -0.000017602 -0.000008658
8618 37 1 0.000001394 -0.000002532 0.000000789
8619 38 1 0.000001004 -0.000000990 -0.000002720
8620 39 6 -0.000020754 -0.000001916 -0.000008923
8621 40 1 0.000000022 -0.000002260 -0.000002070
8622 41 1 -0.000001712 0.000000752 0.000002156
8623 42 6 0.000039776 -0.000064096 0.000050888
8624 43 1 0.000012851 0.000000664 0.000013595
8625 44 1 0.000001525 -0.000017319 0.000002641
8626 45 6 -0.000029848 -0.000015065 -0.000010836
8627 46 1 -0.000016350 -0.000005120 -0.000008178
8628 47 1 0.000005970 -0.000009768 0.000005933
8629 48 6 -0.000044450 0.000038690 -0.000006203
8630 49 1 0.000003622 -0.000007023 -0.000005119
8631 50 1 -0.000012497 0.000001749 0.000008740
8632 51 6 -0.000041293 0.000022986 -0.000006093
8633 52 1 -0.000002870 -0.000000196 0.000000740
8634 53 1 -0.000001698 0.000002904 -0.000003340
8635 54 6 -0.000112474 0.000110848 0.000043884
8636 55 1 -0.000008676 0.000008765 0.000011060
8637 56 1 -0.000011416 0.000013840 0.000000575
8638 57 6 -0.000090951 0.000081263 0.000017231
8639 58 1 -0.000005370 0.000007213 0.000001492
8640 59 1 -0.000005386 0.000005906 -0.000000346
8641 60 6 -0.000060540 0.000004796 0.000023224
8642 61 1 -0.000006093 -0.000001261 0.000003541
8643 62 1 0.000000090 0.000001629 -0.000000884
8644 63 6 -0.000051531 -0.000043902 0.000057139
8645 64 1 -0.000001165 -0.000006700 0.000005588
8646 65 1 -0.000006349 -0.000004653 0.000007359
8647 66 8 0.000751166 0.000648661 -0.000216028
8648 67 8 0.000364232 0.000473320 0.000325073
8649 68 6 0.000067412 -0.000159993 -0.000104813
8650 69 1 -0.000013130 -0.000031244 0.000009651
8651 70 1 0.000015321 -0.000025085 -0.000041628
8652 71 1 -0.000005789 -0.000019410 0.000002274
8653 -------------------------------------------------------------------
8654 Cartesian Forces: Max 0.001642225 RMS 0.000240178
8655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
8656 Pt 25 Step number 1 out of a maximum of 20
8657 Modified Bulirsch-Stoer Extrapolation Cycles:
8658 EPS = 0.000010000000000
8659 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 2.26D-05
8660 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 1.51D-05
8661 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 7.22D-08
8662 Maximum DWI energy std dev = 0.000000445 at pt 24
8663 Maximum DWI gradient std dev = 0.085753867 at pt 29
8664 CORRECTOR INTEGRATION CONVERGENCE:
8665 Recorrection delta-x convergence threshold: 0.010000
8666 Delta-x Convergence Met
8667 Point Number: 25 Path Number: 1
8668 CHANGE IN THE REACTION COORDINATE = 0.13741
8669 NET REACTION COORDINATE UP TO THIS POINT = 3.43258
8670 # OF POINTS ALONG THE PATH = 25
8671 # OF STEPS = 1
8672
8673 Calculating another point on the path.
8674 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
8675 Symmetry turned off by external request.
8676 Stoichiometry C19H41KO9Si
8677 Framework group C1[X(C19H41KO9Si)]
8678 Deg. of freedom 207
8679 Full point group C1 NOp 1
8680 Input orientation:
8681 ---------------------------------------------------------------------
8682 Center Atomic Atomic Coordinates (Angstroms)
8683 Number Number Type X Y Z
8684 ---------------------------------------------------------------------
8685 1 6 0 2.057465 2.869592 -0.745387
8686 2 6 0 0.936595 2.887299 0.201052
8687 3 6 0 -0.338864 3.134199 -0.143180
8688 4 19 0 0.202468 -0.761804 0.457522
8689 5 6 0 -3.348381 1.026748 0.953074
8690 6 14 0 -3.228376 1.329525 -0.953528
8691 7 6 0 -3.186585 -0.191011 -2.137956
8692 8 8 0 -3.066519 2.961468 -1.594171
8693 9 1 0 -1.637163 1.349915 -0.904953
8694 10 1 0 -4.810212 1.475133 -1.058855
8695 11 1 0 -4.188730 0.367307 1.212451
8696 12 1 0 -2.428915 0.634778 1.407238
8697 13 1 0 -3.551769 1.998349 1.429928
8698 14 1 0 -2.349449 -0.864465 -1.927902
8699 15 1 0 -4.123219 -0.766981 -2.144709
8700 16 1 0 -3.039116 0.204121 -3.155847
8701 17 1 0 1.220963 2.736476 1.237611
8702 18 1 0 -1.118789 3.186589 0.608447
8703 19 1 0 -0.650629 3.341364 -1.157829
8704 20 6 0 -4.184771 3.746337 -1.957326
8705 21 1 0 -3.816421 4.711822 -2.330321
8706 22 1 0 -4.786394 3.277298 -2.750700
8707 23 1 0 -4.856600 3.939003 -1.107038
8708 24 8 0 2.196446 -0.222727 2.544356
8709 25 8 0 -0.451285 -0.897342 3.303395
8710 26 8 0 -1.767840 -2.664876 1.524693
8711 27 8 0 -1.026559 -2.719929 -1.182728
8712 28 8 0 1.495583 -1.827970 -2.000082
8713 29 8 0 2.916041 -0.225790 -0.166050
8714 30 6 0 -2.383652 -2.189553 2.717839
8715 31 1 0 -2.943926 -1.268854 2.512947
8716 32 1 0 -3.084306 -2.944249 3.106279
8717 33 6 0 -1.314415 -1.937858 3.752518
8718 34 1 0 -0.729442 -2.853670 3.924128
8719 35 1 0 -1.793390 -1.649106 4.700252
8720 36 6 0 0.573659 -0.613034 4.249110
8721 37 1 0 0.135137 -0.192401 5.166718
8722 38 1 0 1.105442 -1.539599 4.511267
8723 39 6 0 1.545684 0.379081 3.657755
8724 40 1 0 2.282768 0.653572 4.426822
8725 41 1 0 1.022587 1.294166 3.341193
8726 42 6 0 3.293212 0.551930 2.066143
8727 43 1 0 2.960103 1.559172 1.792587
8728 44 1 0 4.061051 0.639775 2.849778
8729 45 6 0 3.895368 -0.128928 0.861508
8730 46 1 0 4.257246 -1.134873 1.122588
8731 47 1 0 4.747587 0.472064 0.514039
8732 48 6 0 3.473444 -0.648226 -1.402925
8733 49 1 0 4.208421 0.091211 -1.754212
8734 50 1 0 3.986359 -1.613260 -1.275365
8735 51 6 0 2.366877 -0.784795 -2.421068
8736 52 1 0 2.806056 -1.025248 -3.401080
8737 53 1 0 1.807100 0.156924 -2.512338
8738 54 6 0 0.458819 -2.096953 -2.936748
8739 55 1 0 -0.134883 -1.188555 -3.113373
8740 56 1 0 0.887358 -2.425949 -3.895546
8741 57 6 0 -0.420883 -3.191142 -2.379142
8742 58 1 0 0.170871 -4.095162 -2.171726
8743 59 1 0 -1.193753 -3.441856 -3.120978
8744 60 6 0 -2.002709 -3.609777 -0.658240
8745 61 1 0 -2.742358 -3.858208 -1.433903
8746 62 1 0 -1.521013 -4.540750 -0.323710
8747 63 6 0 -2.713151 -2.937661 0.493429
8748 64 1 0 -3.497533 -3.612164 0.868359
8749 65 1 0 -3.185215 -2.003605 0.160904
8750 66 8 0 3.236920 2.919267 -0.413747
8751 67 8 0 1.669204 2.809062 -2.041049
8752 68 6 0 2.711291 2.935837 -3.023183
8753 69 1 0 2.210451 2.857794 -3.987928
8754 70 1 0 3.207920 3.904985 -2.926451
8755 71 1 0 3.449273 2.138398 -2.908928
8756 ---------------------------------------------------------------------
8757 Rotational constants (GHZ): 0.1232012 0.1130805 0.0949372
8758 Standard basis: 6-31+G(d) (6D, 7F)
8759 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
8760 130 alpha electrons 130 beta electrons
8761 nuclear repulsion energy 4056.6084922235 Hartrees.
8762 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
8763 Integral buffers will be 131072 words long.
8764 Raffenetti 2 integral format.
8765 Two-electron integral symmetry is turned off.
8766 Nuclear repulsion after empirical dispersion term = 4056.4654271372 Hartrees.
8767 Force inversion solution in PCM.
8768 ------------------------------------------------------------------------------
8769 Polarizable Continuum Model (PCM)
8770 =================================
8771 Model : PCM.
8772 Atomic radii : UFF (Universal Force Field).
8773 Polarization charges : Total charges.
8774 Charge compensation : None.
8775 Solution method : Matrix inversion.
8776 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
8777 Cavity algorithm : GePol (No added spheres)
8778 Default sphere list used, NSphG= 71.
8779 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
8780 Smoothing algorithm: York/Karplus (Gamma=1.0000).
8781 Polarization charges: spherical gaussians, with
8782 point-specific exponents (IZeta= 3).
8783 Self-potential: point-specific (ISelfS= 7).
8784 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
8785 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
8786 Cavity 1st derivative terms included.
8787 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
8788 ------------------------------------------------------------------------------
8789 One-electron integrals computed using PRISM.
8790 NBasis= 664 RedAO= T EigKep= 3.56D-06 NBF= 664
8791 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
8792 Initial guess from the checkpoint file: "irc_s_forward.chk"
8793 B after Tr= -0.000068 -0.000093 0.000028
8794 Rot= 1.000000 -0.000001 -0.000010 0.000011 Ang= -0.00 deg.
8795 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
8796 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
8797 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
8798 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
8799 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
8800 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
8801 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
8802 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
8803 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
8804 Symmetry not used in FoFCou.
8805 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
8806 Requested convergence on MAX density matrix=1.00D-06.
8807 Requested convergence on energy=1.00D-06.
8808 No special actions if energy rises.
8809 Inv3: Mode=1 IEnd= 61101507.
8810 Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 4506.
8811 Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-15 for 4493 3467.
8812 Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 4506.
8813 Iteration 1 A^-1*A deviation from orthogonality is 4.37D-13 for 3957 3919.
8814 Error on total polarization charges = 0.02679
8815 SCF Done: E(UB3LYP) = -2315.29899252 A.U. after 10 cycles
8816 NFock= 10 Conv=0.40D-08 -V/T= 2.0067
8817 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
8818 <L.S>= 0.00000000000
8819 Annihilation of the first spin contaminant:
8820 S**2 before annihilation -0.0000, after 0.0000
8821 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
8822 Range of M.O.s used for correlation: 1 664
8823 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
8824 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
8825
8826 **** Warning!!: The largest alpha MO coefficient is 0.68109068D+02
8827
8828
8829 **** Warning!!: The largest beta MO coefficient is 0.68109068D+02
8830
8831 Symmetrizing basis deriv contribution to polar:
8832 IMax=3 JMax=2 DiffMx= 0.00D+00
8833 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
8834 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
8835 -------------------------------------------------------------------
8836 Center Atomic Forces (Hartrees/Bohr)
8837 Number Number X Y Z
8838 -------------------------------------------------------------------
8839 1 6 0.000394519 0.000535465 0.000193008
8840 2 6 0.001173840 0.000679497 0.000399768
8841 3 6 -0.000159562 0.000191304 0.000176198
8842 4 19 -0.000502134 0.000248462 -0.000272024
8843 5 6 -0.000297495 -0.000389697 -0.000228388
8844 6 14 -0.000883315 -0.001147293 -0.000566219
8845 7 6 -0.001553957 -0.000642883 -0.000064282
8846 8 8 0.000511802 -0.000689118 -0.000248512
8847 9 1 0.000196280 -0.000039722 -0.000029827
8848 10 1 -0.000004902 0.000030399 -0.000000574
8849 11 1 -0.000041293 -0.000033121 -0.000023850
8850 12 1 -0.000039585 -0.000046012 -0.000001621
8851 13 1 -0.000027972 -0.000039000 -0.000023221
8852 14 1 -0.000118078 -0.000102999 -0.000057058
8853 15 1 -0.000183500 -0.000060993 0.000069330
8854 16 1 -0.000213993 -0.000082879 -0.000011315
8855 17 1 0.000102613 0.000097482 0.000035782
8856 18 1 0.000215817 0.000067153 -0.000022498
8857 19 1 0.000175020 -0.000053355 0.000382856
8858 20 6 0.000616626 0.000071884 0.000134793
8859 21 1 0.000078941 -0.000008945 0.000016637
8860 22 1 0.000025128 0.000042533 0.000025056
8861 23 1 0.000079279 0.000019761 0.000021107
8862 24 8 -0.000080030 0.000034477 -0.000062899
8863 25 8 -0.000033192 -0.000019001 0.000014962
8864 26 8 -0.000039354 -0.000047715 0.000050321
8865 27 8 -0.000162348 0.000087167 0.000009269
8866 28 8 -0.000092467 0.000076635 0.000018928
8867 29 8 -0.000013229 0.000326623 -0.000077953
8868 30 6 -0.000011853 -0.000064170 0.000058172
8869 31 1 -0.000004489 -0.000006802 0.000006173
8870 32 1 0.000001869 -0.000006527 0.000005954
8871 33 6 0.000006831 -0.000030641 0.000029789
8872 34 1 0.000001806 -0.000001450 0.000001484
8873 35 1 0.000001506 -0.000003267 0.000003112
8874 36 6 -0.000002068 -0.000014250 -0.000006971
8875 37 1 0.000000738 -0.000003017 0.000000539
8876 38 1 0.000000498 -0.000001617 -0.000002625
8877 39 6 -0.000023808 0.000000747 -0.000015721
8878 40 1 0.000000393 -0.000002490 -0.000001509
8879 41 1 -0.000001996 0.000001109 0.000002369
8880 42 6 0.000034114 -0.000048955 0.000040908
8881 43 1 0.000013217 0.000000905 0.000012063
8882 44 1 0.000005663 -0.000020641 0.000008464
8883 45 6 -0.000032978 -0.000004348 -0.000014706
8884 46 1 -0.000017177 -0.000010289 -0.000009522
8885 47 1 0.000005919 -0.000009564 0.000007102
8886 48 6 -0.000047036 0.000047169 -0.000002311
8887 49 1 0.000002864 -0.000008360 -0.000007397
8888 50 1 -0.000013396 -0.000001271 0.000010557
8889 51 6 -0.000039619 0.000031467 -0.000008451
8890 52 1 -0.000003764 -0.000002157 -0.000000451
8891 53 1 -0.000001943 0.000002796 -0.000003726
8892 54 6 -0.000106845 0.000109273 0.000046143
8893 55 1 -0.000011444 0.000011050 0.000009828
8894 56 1 -0.000013597 0.000014120 0.000000393
8895 57 6 -0.000090210 0.000082328 0.000012869
8896 58 1 -0.000006396 0.000007912 0.000000431
8897 59 1 -0.000007045 0.000005806 0.000000661
8898 60 6 -0.000061587 0.000004208 0.000024242
8899 61 1 -0.000006192 -0.000001055 0.000003298
8900 62 1 -0.000001590 0.000001740 -0.000000449
8901 63 6 -0.000048573 -0.000047291 0.000059414
8902 64 1 -0.000001902 -0.000005634 0.000004912
8903 65 1 -0.000007650 -0.000003352 0.000006778
8904 66 8 0.000940052 0.000651303 -0.000182704
8905 67 8 0.000361187 0.000441121 0.000171175
8906 68 6 0.000056605 -0.000156067 -0.000081400
8907 69 1 -0.000017088 -0.000032679 0.000001965
8908 70 1 0.000024113 -0.000012181 -0.000045829
8909 71 1 -0.000000589 -0.000021089 -0.000002800
8910 -------------------------------------------------------------------
8911 Cartesian Forces: Max 0.001553957 RMS 0.000238785
8912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
8913 Pt 26 Step number 1 out of a maximum of 20
8914 Modified Bulirsch-Stoer Extrapolation Cycles:
8915 EPS = 0.000010000000000
8916 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 5.81D-05
8917 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 3.88D-05
8918 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 1.20D-07
8919 Maximum DWI energy std dev = 0.000000624 at pt 24
8920 Maximum DWI gradient std dev = 0.166523770 at pt 58
8921 CORRECTOR INTEGRATION CONVERGENCE:
8922 Recorrection delta-x convergence threshold: 0.010000
8923 Delta-x Convergence Met
8924 Point Number: 26 Path Number: 1
8925 CHANGE IN THE REACTION COORDINATE = 0.13728
8926 NET REACTION COORDINATE UP TO THIS POINT = 3.56985
8927 # OF POINTS ALONG THE PATH = 26
8928 # OF STEPS = 1
8929
8930 Calculating another point on the path.
8931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
8932 Symmetry turned off by external request.
8933 Stoichiometry C19H41KO9Si
8934 Framework group C1[X(C19H41KO9Si)]
8935 Deg. of freedom 207
8936 Full point group C1 NOp 1
8937 Input orientation:
8938 ---------------------------------------------------------------------
8939 Center Atomic Atomic Coordinates (Angstroms)
8940 Number Number Type X Y Z
8941 ---------------------------------------------------------------------
8942 1 6 0 2.060795 2.872902 -0.744556
8943 2 6 0 0.941371 2.891436 0.203154
8944 3 6 0 -0.336358 3.133674 -0.140262
8945 4 19 0 0.201572 -0.761251 0.456995
8946 5 6 0 -3.350227 1.024261 0.951465
8947 6 14 0 -3.230697 1.326685 -0.955021
8948 7 6 0 -3.196613 -0.195183 -2.138191
8949 8 8 0 -3.064050 2.958108 -1.595331
8950 9 1 0 -1.635965 1.344448 -0.907369
8951 10 1 0 -4.811803 1.477277 -1.059012
8952 11 1 0 -4.191253 0.365291 1.210166
8953 12 1 0 -2.431487 0.631495 1.406301
8954 13 1 0 -3.553556 1.995866 1.428197
8955 14 1 0 -2.359773 -0.870656 -1.932650
8956 15 1 0 -4.135065 -0.768904 -2.137885
8957 16 1 0 -3.055646 0.197813 -3.157834
8958 17 1 0 1.227775 2.744024 1.239715
8959 18 1 0 -1.113783 3.188056 0.612999
8960 19 1 0 -0.648327 3.339587 -1.153690
8961 20 6 0 -4.180566 3.746763 -1.956349
8962 21 1 0 -3.809641 4.711364 -2.329054
8963 22 1 0 -4.784727 3.280235 -2.749224
8964 23 1 0 -4.850461 3.940862 -1.104896
8965 24 8 0 2.196082 -0.222537 2.544055
8966 25 8 0 -0.451435 -0.897412 3.303472
8967 26 8 0 -1.768017 -2.665069 1.524929
8968 27 8 0 -1.027339 -2.719477 -1.182699
8969 28 8 0 1.495164 -1.827574 -1.999990
8970 29 8 0 2.915991 -0.224241 -0.166403
8971 30 6 0 -2.383716 -2.189949 2.718208
8972 31 1 0 -2.944290 -1.269403 2.513467
8973 32 1 0 -3.084115 -2.944827 3.106761
8974 33 6 0 -1.314361 -1.938041 3.752708
8975 34 1 0 -0.729240 -2.853770 3.924254
8976 35 1 0 -1.793252 -1.649358 4.700509
8977 36 6 0 0.573648 -0.613113 4.249057
8978 37 1 0 0.135229 -0.192610 5.166776
8979 38 1 0 1.105514 -1.539681 4.511039
8980 39 6 0 1.545553 0.379101 3.657670
8981 40 1 0 2.282785 0.653389 4.426673
8982 41 1 0 1.022440 1.294270 3.341370
8983 42 6 0 3.293476 0.551587 2.066440
8984 43 1 0 2.961193 1.559302 1.793618
8985 44 1 0 4.061349 0.638205 2.850204
8986 45 6 0 3.895171 -0.128989 0.861426
8987 46 1 0 4.255922 -1.135505 1.121926
8988 47 1 0 4.748127 0.471315 0.514552
8989 48 6 0 3.473169 -0.647952 -1.402933
8990 49 1 0 4.208759 0.090644 -1.754711
8991 50 1 0 3.985334 -1.613290 -1.274604
8992 51 6 0 2.366645 -0.784576 -2.421111
8993 52 1 0 2.805824 -1.025340 -3.401048
8994 53 1 0 1.807007 0.157205 -2.512615
8995 54 6 0 0.458129 -2.096194 -2.936455
8996 55 1 0 -0.135677 -1.187723 -3.112503
8997 56 1 0 0.886361 -2.424757 -3.895534
8998 57 6 0 -0.421453 -3.190576 -2.379066
8999 58 1 0 0.170396 -4.094527 -2.171651
9000 59 1 0 -1.194236 -3.441340 -3.120979
9001 60 6 0 -2.003092 -3.609710 -0.658098
9002 61 1 0 -2.742844 -3.858263 -1.433627
9003 62 1 0 -1.521056 -4.540580 -0.323789
9004 63 6 0 -2.713456 -2.937929 0.493806
9005 64 1 0 -3.497636 -3.612643 0.868785
9006 65 1 0 -3.185781 -2.003935 0.161502
9007 66 8 0 3.240993 2.922368 -0.414715
9008 67 8 0 1.670872 2.811167 -2.039946
9009 68 6 0 2.711676 2.934841 -3.023717
9010 69 1 0 2.209337 2.855185 -3.987586
9011 70 1 0 3.209517 3.903704 -2.929955
9012 71 1 0 3.449039 2.136888 -2.908902
9013 ---------------------------------------------------------------------
9014 Rotational constants (GHZ): 0.1232337 0.1130128 0.0948987
9015 Standard basis: 6-31+G(d) (6D, 7F)
9016 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
9017 130 alpha electrons 130 beta electrons
9018 nuclear repulsion energy 4056.1006677127 Hartrees.
9019 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
9020 Integral buffers will be 131072 words long.
9021 Raffenetti 2 integral format.
9022 Two-electron integral symmetry is turned off.
9023 Nuclear repulsion after empirical dispersion term = 4055.9576522111 Hartrees.
9024 Force inversion solution in PCM.
9025 ------------------------------------------------------------------------------
9026 Polarizable Continuum Model (PCM)
9027 =================================
9028 Model : PCM.
9029 Atomic radii : UFF (Universal Force Field).
9030 Polarization charges : Total charges.
9031 Charge compensation : None.
9032 Solution method : Matrix inversion.
9033 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
9034 Cavity algorithm : GePol (No added spheres)
9035 Default sphere list used, NSphG= 71.
9036 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
9037 Smoothing algorithm: York/Karplus (Gamma=1.0000).
9038 Polarization charges: spherical gaussians, with
9039 point-specific exponents (IZeta= 3).
9040 Self-potential: point-specific (ISelfS= 7).
9041 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
9042 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
9043 Cavity 1st derivative terms included.
9044 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
9045 ------------------------------------------------------------------------------
9046 One-electron integrals computed using PRISM.
9047 NBasis= 664 RedAO= T EigKep= 3.56D-06 NBF= 664
9048 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
9049 Initial guess from the checkpoint file: "irc_s_forward.chk"
9050 B after Tr= -0.000114 -0.000120 0.000031
9051 Rot= 1.000000 -0.000002 -0.000014 0.000014 Ang= -0.00 deg.
9052 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
9053 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
9054 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
9055 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
9056 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
9057 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
9058 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
9059 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
9060 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
9061 Symmetry not used in FoFCou.
9062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
9063 Requested convergence on MAX density matrix=1.00D-06.
9064 Requested convergence on energy=1.00D-06.
9065 No special actions if energy rises.
9066 Inv3: Mode=1 IEnd= 61182768.
9067 Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 4509.
9068 Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 4505 4088.
9069 Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 4509.
9070 Iteration 1 A^-1*A deviation from orthogonality is 5.28D-13 for 3959 3921.
9071 Error on total polarization charges = 0.02677
9072 SCF Done: E(UB3LYP) = -2315.29912077 A.U. after 9 cycles
9073 NFock= 9 Conv=0.55D-08 -V/T= 2.0067
9074 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
9075 <L.S>= 0.00000000000
9076 Annihilation of the first spin contaminant:
9077 S**2 before annihilation -0.0000, after 0.0000
9078 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
9079 Range of M.O.s used for correlation: 1 664
9080 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
9081 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
9082
9083 **** Warning!!: The largest alpha MO coefficient is 0.67569577D+02
9084
9085
9086 **** Warning!!: The largest beta MO coefficient is 0.67569577D+02
9087
9088 Symmetrizing basis deriv contribution to polar:
9089 IMax=3 JMax=2 DiffMx= 0.00D+00
9090 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
9091 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
9092 -------------------------------------------------------------------
9093 Center Atomic Forces (Hartrees/Bohr)
9094 Number Number X Y Z
9095 -------------------------------------------------------------------
9096 1 6 0.000769200 0.000487600 -0.000115470
9097 2 6 0.000015190 0.000720888 0.000263739
9098 3 6 0.001714115 0.000197387 0.001094268
9099 4 19 -0.000497917 0.000285945 -0.000286713
9100 5 6 -0.000369107 -0.000443591 -0.000226178
9101 6 14 -0.000278704 -0.001065880 -0.000489286
9102 7 6 -0.001636314 -0.000745878 -0.000037849
9103 8 8 0.000424860 -0.000630284 -0.000290821
9104 9 1 -0.000307118 -0.000170951 -0.000055663
9105 10 1 -0.000031272 0.000019397 -0.000003669
9106 11 1 -0.000015196 -0.000018528 -0.000017459
9107 12 1 -0.000017585 -0.000025398 -0.000031798
9108 13 1 -0.000013249 -0.000014959 -0.000010354
9109 14 1 -0.000147225 -0.000000066 -0.000050244
9110 15 1 -0.000001221 0.000036423 0.000090501
9111 16 1 -0.000178006 -0.000066869 0.000012799
9112 17 1 0.000031535 0.000077388 -0.000011581
9113 18 1 -0.000177960 -0.000083184 0.000157090
9114 19 1 -0.000222941 -0.000058174 -0.000475231
9115 20 6 0.000695636 0.000061175 0.000154576
9116 21 1 0.000076185 -0.000009673 0.000012051
9117 22 1 0.000024541 0.000036445 0.000020808
9118 23 1 0.000075157 0.000021131 0.000021289
9119 24 8 -0.000075317 0.000044103 -0.000073612
9120 25 8 -0.000032112 -0.000017083 0.000019127
9121 26 8 -0.000039051 -0.000046857 0.000054453
9122 27 8 -0.000175810 0.000086388 0.000002424
9123 28 8 -0.000089329 0.000088078 0.000019237
9124 29 8 -0.000021995 0.000328506 -0.000074606
9125 30 6 -0.000013578 -0.000066986 0.000059203
9126 31 1 -0.000004252 -0.000006943 0.000006497
9127 32 1 0.000002871 -0.000008249 0.000005726
9128 33 6 0.000005882 -0.000035633 0.000030787
9129 34 1 0.000003459 -0.000001291 0.000001363
9130 35 1 0.000001905 -0.000003407 0.000003238
9131 36 6 -0.000009642 -0.000015556 -0.000012563
9132 37 1 0.000001523 -0.000001616 0.000000619
9133 38 1 0.000001260 -0.000000012 -0.000002681
9134 39 6 -0.000025945 0.000001980 -0.000012880
9135 40 1 -0.000000911 -0.000000835 -0.000002845
9136 41 1 -0.000001901 0.000000384 0.000000989
9137 42 6 0.000035008 -0.000063512 0.000047880
9138 43 1 0.000010255 0.000000449 0.000011672
9139 44 1 -0.000002080 -0.000011890 -0.000002051
9140 45 6 -0.000030134 -0.000016369 -0.000012087
9141 46 1 -0.000013523 -0.000000767 -0.000006077
9142 47 1 0.000004659 -0.000008100 0.000003928
9143 48 6 -0.000045547 0.000032752 -0.000013170
9144 49 1 0.000003310 -0.000005425 -0.000003195
9145 50 1 -0.000010953 0.000003274 0.000005599
9146 51 6 -0.000047976 0.000027066 -0.000007602
9147 52 1 -0.000002872 0.000001451 0.000001096
9148 53 1 -0.000001382 0.000003396 -0.000002849
9149 54 6 -0.000122620 0.000120445 0.000038993
9150 55 1 -0.000006202 0.000006669 0.000009776
9151 56 1 -0.000009146 0.000012533 0.000000696
9152 57 6 -0.000099221 0.000090106 0.000016517
9153 58 1 -0.000004717 0.000006772 0.000002104
9154 59 1 -0.000004172 0.000005684 -0.000001284
9155 60 6 -0.000061630 0.000008564 0.000023048
9156 61 1 -0.000005647 -0.000001637 0.000003695
9157 62 1 0.000001774 0.000002048 -0.000001092
9158 63 6 -0.000054909 -0.000045561 0.000060081
9159 64 1 -0.000000125 -0.000007403 0.000005873
9160 65 1 -0.000005935 -0.000005445 0.000007361
9161 66 8 0.000589805 0.000659644 -0.000211436
9162 67 8 0.000347785 0.000440516 0.000383973
9163 68 6 0.000081707 -0.000143581 -0.000101670
9164 69 1 -0.000005433 -0.000026455 0.000014758
9165 70 1 0.000004499 -0.000028170 -0.000030937
9166 71 1 -0.000004239 -0.000012369 0.000007119
9167 -------------------------------------------------------------------
9168 Cartesian Forces: Max 0.001714115 RMS 0.000260399
9169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
9170 Pt 27 Step number 1 out of a maximum of 20
9171 Modified Bulirsch-Stoer Extrapolation Cycles:
9172 EPS = 0.000010000000000
9173 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 4.53D-05
9174 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 3.03D-05
9175 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 1.57D-07
9176 Maximum DWI energy std dev = 0.000001643 at pt 24
9177 Maximum DWI gradient std dev = 0.242446067 at pt 38
9178 CORRECTOR INTEGRATION CONVERGENCE:
9179 Recorrection delta-x convergence threshold: 0.010000
9180 Delta-x Convergence NOT Met
9181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
9182 Symmetry turned off by external request.
9183 Stoichiometry C19H41KO9Si
9184 Framework group C1[X(C19H41KO9Si)]
9185 Deg. of freedom 207
9186 Full point group C1 NOp 1
9187 Input orientation:
9188 ---------------------------------------------------------------------
9189 Center Atomic Atomic Coordinates (Angstroms)
9190 Number Number Type X Y Z
9191 ---------------------------------------------------------------------
9192 1 6 0 2.060899 2.872855 -0.744824
9193 2 6 0 0.941061 2.891550 0.203150
9194 3 6 0 -0.335532 3.134620 -0.139950
9195 4 19 0 0.201530 -0.761272 0.456986
9196 5 6 0 -3.350351 1.024207 0.951555
9197 6 14 0 -3.230352 1.326611 -0.954975
9198 7 6 0 -3.196556 -0.195205 -2.138176
9199 8 8 0 -3.064168 2.958213 -1.595386
9200 9 1 0 -1.638052 1.342864 -0.907801
9201 10 1 0 -4.811853 1.477251 -1.059038
9202 11 1 0 -4.191206 0.365202 1.210533
9203 12 1 0 -2.431355 0.631638 1.406096
9204 13 1 0 -3.553495 1.995885 1.428311
9205 14 1 0 -2.359387 -0.870002 -1.932324
9206 15 1 0 -4.134436 -0.769288 -2.138195
9207 16 1 0 -3.055173 0.198132 -3.157591
9208 17 1 0 1.227343 2.743871 1.239641
9209 18 1 0 -1.114346 3.186963 0.612720
9210 19 1 0 -0.649257 3.337709 -1.154688
9211 20 6 0 -4.180598 3.746753 -1.956373
9212 21 1 0 -3.809784 4.711389 -2.329113
9213 22 1 0 -4.784745 3.280198 -2.749249
9214 23 1 0 -4.850557 3.940824 -1.104957
9215 24 8 0 2.196079 -0.222547 2.544041
9216 25 8 0 -0.451438 -0.897424 3.303474
9217 26 8 0 -1.768026 -2.665087 1.524936
9218 27 8 0 -1.027357 -2.719499 -1.182700
9219 28 8 0 1.495149 -1.827580 -1.999992
9220 29 8 0 2.915968 -0.224249 -0.166410
9221 30 6 0 -2.383726 -2.189959 2.718210
9222 31 1 0 -2.944289 -1.269407 2.513467
9223 32 1 0 -3.084121 -2.944841 3.106764
9224 33 6 0 -1.314369 -1.938058 3.752710
9225 34 1 0 -0.729237 -2.853781 3.924252
9226 35 1 0 -1.793252 -1.649372 4.700513
9227 36 6 0 0.573635 -0.613125 4.249051
9228 37 1 0 0.135229 -0.192607 5.166770
9229 38 1 0 1.105513 -1.539683 4.511044
9230 39 6 0 1.545542 0.379089 3.657665
9231 40 1 0 2.282772 0.653398 4.426658
9232 41 1 0 1.022424 1.294250 3.341349
9233 42 6 0 3.293447 0.551576 2.066422
9234 43 1 0 2.961119 1.559276 1.793580
9235 44 1 0 4.061309 0.638310 2.850162
9236 45 6 0 3.895166 -0.128993 0.861419
9237 46 1 0 4.255964 -1.135474 1.121933
9238 47 1 0 4.748093 0.471337 0.514519
9239 48 6 0 3.473153 -0.647966 -1.402958
9240 49 1 0 4.208727 0.090659 -1.754706
9241 50 1 0 3.985354 -1.613276 -1.274647
9242 51 6 0 2.366616 -0.784597 -2.421118
9243 52 1 0 2.805796 -1.025322 -3.401061
9244 53 1 0 1.806976 0.157187 -2.512614
9245 54 6 0 0.458107 -2.096218 -2.936469
9246 55 1 0 -0.135677 -1.187750 -3.112544
9247 56 1 0 0.886377 -2.424813 -3.895519
9248 57 6 0 -0.421476 -3.190590 -2.379058
9249 58 1 0 0.170388 -4.094535 -2.171638
9250 59 1 0 -1.194240 -3.441365 -3.120987
9251 60 6 0 -2.003104 -3.609727 -0.658093
9252 61 1 0 -2.742853 -3.858293 -1.433618
9253 62 1 0 -1.521045 -4.540587 -0.323781
9254 63 6 0 -2.713472 -2.937942 0.493808
9255 64 1 0 -3.497639 -3.612666 0.868794
9256 65 1 0 -3.185786 -2.003948 0.161500
9257 66 8 0 3.240790 2.922366 -0.414695
9258 67 8 0 1.670879 2.811152 -2.039847
9259 68 6 0 2.711696 2.934859 -3.023729
9260 69 1 0 2.209359 2.855266 -3.987563
9261 70 1 0 3.209419 3.903715 -2.929775
9262 71 1 0 3.449044 2.136927 -2.908845
9263 ---------------------------------------------------------------------
9264 Rotational constants (GHZ): 0.1232332 0.1130128 0.0948994
9265 Standard basis: 6-31+G(d) (6D, 7F)
9266 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
9267 130 alpha electrons 130 beta electrons
9268 nuclear repulsion energy 4056.1202542025 Hartrees.
9269 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
9270 Integral buffers will be 131072 words long.
9271 Raffenetti 2 integral format.
9272 Two-electron integral symmetry is turned off.
9273 Nuclear repulsion after empirical dispersion term = 4055.9772374434 Hartrees.
9274 Force inversion solution in PCM.
9275 ------------------------------------------------------------------------------
9276 Polarizable Continuum Model (PCM)
9277 =================================
9278 Model : PCM.
9279 Atomic radii : UFF (Universal Force Field).
9280 Polarization charges : Total charges.
9281 Charge compensation : None.
9282 Solution method : Matrix inversion.
9283 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
9284 Cavity algorithm : GePol (No added spheres)
9285 Default sphere list used, NSphG= 71.
9286 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
9287 Smoothing algorithm: York/Karplus (Gamma=1.0000).
9288 Polarization charges: spherical gaussians, with
9289 point-specific exponents (IZeta= 3).
9290 Self-potential: point-specific (ISelfS= 7).
9291 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
9292 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
9293 Cavity 1st derivative terms included.
9294 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
9295 ------------------------------------------------------------------------------
9296 One-electron integrals computed using PRISM.
9297 NBasis= 664 RedAO= T EigKep= 3.56D-06 NBF= 664
9298 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
9299 Initial guess from the checkpoint file: "irc_s_forward.chk"
9300 B after Tr= 0.000001 -0.000005 -0.000001
9301 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg.
9302 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
9303 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
9304 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
9305 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
9306 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
9307 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
9308 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
9309 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
9310 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
9311 Symmetry not used in FoFCou.
9312 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
9313 Requested convergence on MAX density matrix=1.00D-06.
9314 Requested convergence on energy=1.00D-06.
9315 No special actions if energy rises.
9316 Inv3: Mode=1 IEnd= 61128588.
9317 Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 4506.
9318 Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 4494 3467.
9319 Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 4506.
9320 Iteration 1 A^-1*A deviation from orthogonality is 7.52D-13 for 3981 3920.
9321 Error on total polarization charges = 0.02678
9322 SCF Done: E(UB3LYP) = -2315.29912307 A.U. after 10 cycles
9323 NFock= 10 Conv=0.12D-08 -V/T= 2.0067
9324 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
9325 <L.S>= 0.00000000000
9326 Annihilation of the first spin contaminant:
9327 S**2 before annihilation -0.0000, after -0.0000
9328 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
9329 Range of M.O.s used for correlation: 1 664
9330 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
9331 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
9332
9333 **** Warning!!: The largest alpha MO coefficient is 0.67564200D+02
9334
9335
9336 **** Warning!!: The largest beta MO coefficient is 0.67564200D+02
9337
9338 Symmetrizing basis deriv contribution to polar:
9339 IMax=3 JMax=2 DiffMx= 0.00D+00
9340 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
9341 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
9342 -------------------------------------------------------------------
9343 Center Atomic Forces (Hartrees/Bohr)
9344 Number Number X Y Z
9345 -------------------------------------------------------------------
9346 1 6 0.000461055 0.000502710 0.000095356
9347 2 6 0.000926583 0.000652489 0.000363577
9348 3 6 0.000195648 0.000209095 0.000258913
9349 4 19 -0.000501531 0.000276484 -0.000283354
9350 5 6 -0.000326182 -0.000397968 -0.000215339
9351 6 14 -0.000670042 -0.001120860 -0.000515960
9352 7 6 -0.001554769 -0.000651526 -0.000026282
9353 8 8 0.000501024 -0.000667429 -0.000266490
9354 9 1 0.000063138 -0.000081863 -0.000045046
9355 10 1 -0.000012371 0.000029300 -0.000002197
9356 11 1 -0.000033714 -0.000029061 -0.000015452
9357 12 1 -0.000030096 -0.000040249 -0.000010905
9358 13 1 -0.000022157 -0.000034850 -0.000017926
9359 14 1 -0.000103257 -0.000072295 -0.000050912
9360 15 1 -0.000161172 -0.000053804 0.000071033
9361 16 1 -0.000192363 -0.000070007 -0.000023061
9362 17 1 0.000086592 0.000091770 0.000035647
9363 18 1 0.000126809 0.000012647 0.000013910
9364 19 1 0.000124298 -0.000076996 0.000290005
9365 20 6 0.000654925 0.000082929 0.000140024
9366 21 1 0.000078374 -0.000004226 0.000012804
9367 22 1 0.000018998 0.000036714 0.000018998
9368 23 1 0.000072714 0.000023812 0.000023248
9369 24 8 -0.000079123 0.000038127 -0.000067497
9370 25 8 -0.000034263 -0.000018698 0.000016458
9371 26 8 -0.000038981 -0.000046137 0.000051701
9372 27 8 -0.000171355 0.000091413 0.000004238
9373 28 8 -0.000095367 0.000085415 0.000018873
9374 29 8 -0.000017363 0.000323261 -0.000077256
9375 30 6 -0.000012233 -0.000067592 0.000060093
9376 31 1 -0.000004521 -0.000006760 0.000006208
9377 32 1 0.000002261 -0.000007196 0.000005846
9378 33 6 0.000007655 -0.000034165 0.000030665
9379 34 1 0.000002365 -0.000001460 0.000001297
9380 35 1 0.000001723 -0.000003520 0.000003171
9381 36 6 -0.000005020 -0.000013205 -0.000009529
9382 37 1 0.000000840 -0.000002463 0.000000468
9383 38 1 0.000000683 -0.000001089 -0.000002542
9384 39 6 -0.000026127 0.000002499 -0.000017000
9385 40 1 -0.000000121 -0.000001776 -0.000002005
9386 41 1 -0.000002525 0.000000939 0.000001694
9387 42 6 0.000030492 -0.000050403 0.000039096
9388 43 1 0.000011206 0.000001141 0.000010960
9389 44 1 0.000003910 -0.000016998 0.000006187
9390 45 6 -0.000032424 -0.000005499 -0.000014419
9391 46 1 -0.000015138 -0.000008458 -0.000008167
9392 47 1 0.000005720 -0.000008322 0.000005880
9393 48 6 -0.000047614 0.000043102 -0.000007252
9394 49 1 0.000003132 -0.000006846 -0.000006548
9395 50 1 -0.000011924 -0.000000970 0.000008812
9396 51 6 -0.000043721 0.000032254 -0.000008879
9397 52 1 -0.000003758 -0.000001049 -0.000000421
9398 53 1 -0.000001901 0.000002918 -0.000003275
9399 54 6 -0.000112702 0.000114427 0.000043089
9400 55 1 -0.000010353 0.000010174 0.000009062
9401 56 1 -0.000012133 0.000013190 0.000000394
9402 57 6 -0.000095140 0.000087571 0.000013389
9403 58 1 -0.000005935 0.000007788 0.000000849
9404 59 1 -0.000006217 0.000005603 0.000000111
9405 60 6 -0.000062044 0.000006239 0.000024044
9406 61 1 -0.000005884 -0.000001442 0.000003451
9407 62 1 -0.000000559 0.000001980 -0.000000562
9408 63 6 -0.000050994 -0.000047798 0.000060723
9409 64 1 -0.000001225 -0.000006200 0.000005131
9410 65 1 -0.000007365 -0.000003972 0.000007058
9411 66 8 0.000812962 0.000659649 -0.000175048
9412 67 8 0.000359054 0.000426229 0.000225538
9413 68 6 0.000065474 -0.000150978 -0.000078576
9414 69 1 -0.000014676 -0.000030304 0.000002238
9415 70 1 0.000019691 -0.000009890 -0.000039142
9416 71 1 -0.000000966 -0.000017543 0.000000801
9417 -------------------------------------------------------------------
9418 Cartesian Forces: Max 0.001554769 RMS 0.000225818
9419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
9420 Error in corrector energy = -0.0000015644
9421 Magnitude of corrector gradient = 0.0033349765
9422 Magnitude of analytic gradient = 0.0032957022
9423 Magnitude of difference = 0.0008032763
9424 Angle between gradients (degrees)= 13.8999
9425 Pt 27 Step number 2 out of a maximum of 20
9426 Modified Bulirsch-Stoer Extrapolation Cycles:
9427 EPS = 0.000010000000000
9428 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 1.35D-05
9429 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 8.96D-06
9430 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 1.02D-07
9431 Maximum DWI energy std dev = 0.000001223 at pt 27
9432 Maximum DWI gradient std dev = 0.135062165 at pt 29
9433 CORRECTOR INTEGRATION CONVERGENCE:
9434 Recorrection delta-x convergence threshold: 0.010000
9435 Delta-x Convergence Met
9436 Point Number: 27 Path Number: 1
9437 CHANGE IN THE REACTION COORDINATE = 0.13733
9438 NET REACTION COORDINATE UP TO THIS POINT = 3.70719
9439 # OF POINTS ALONG THE PATH = 27
9440 # OF STEPS = 2
9441
9442 Calculating another point on the path.
9443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
9444 Symmetry turned off by external request.
9445 Stoichiometry C19H41KO9Si
9446 Framework group C1[X(C19H41KO9Si)]
9447 Deg. of freedom 207
9448 Full point group C1 NOp 1
9449 Input orientation:
9450 ---------------------------------------------------------------------
9451 Center Atomic Atomic Coordinates (Angstroms)
9452 Number Number Type X Y Z
9453 ---------------------------------------------------------------------
9454 1 6 0 2.064330 2.876074 -0.744480
9455 2 6 0 0.945391 2.895724 0.205271
9456 3 6 0 -0.331674 3.135692 -0.136544
9457 4 19 0 0.200504 -0.760703 0.456401
9458 5 6 0 -3.352437 1.021589 0.950175
9459 6 14 0 -3.231985 1.323528 -0.956374
9460 7 6 0 -3.206481 -0.199548 -2.138344
9461 8 8 0 -3.061804 2.954975 -1.596729
9462 9 1 0 -1.640057 1.334337 -0.911476
9463 10 1 0 -4.813436 1.479417 -1.059223
9464 11 1 0 -4.193643 0.362983 1.209042
9465 12 1 0 -2.433710 0.628578 1.404879
9466 13 1 0 -3.555185 1.993383 1.426863
9467 14 1 0 -2.368854 -0.874974 -1.936341
9468 15 1 0 -4.145143 -0.772248 -2.132282
9469 16 1 0 -3.070545 0.192419 -3.159070
9470 17 1 0 1.233499 2.750736 1.241633
9471 18 1 0 -1.110256 3.186137 0.616785
9472 19 1 0 -0.648039 3.333315 -1.151789
9473 20 6 0 -4.176339 3.747201 -1.955482
9474 21 1 0 -3.803122 4.710993 -2.328055
9475 22 1 0 -4.783107 3.283101 -2.747821
9476 23 1 0 -4.844476 3.942742 -1.102962
9477 24 8 0 2.195677 -0.222354 2.543697
9478 25 8 0 -0.451622 -0.897529 3.303553
9479 26 8 0 -1.768226 -2.665337 1.525191
9480 27 8 0 -1.028223 -2.719066 -1.182689
9481 28 8 0 1.494657 -1.827153 -1.999899
9482 29 8 0 2.915859 -0.222686 -0.166790
9483 30 6 0 -2.383817 -2.190418 2.718599
9484 31 1 0 -2.944669 -1.270014 2.514010
9485 32 1 0 -3.083938 -2.945499 3.107266
9486 33 6 0 -1.314331 -1.938303 3.752910
9487 34 1 0 -0.729013 -2.853923 3.924368
9488 35 1 0 -1.793111 -1.649694 4.700790
9489 36 6 0 0.573575 -0.613212 4.248979
9490 37 1 0 0.135291 -0.192792 5.166804
9491 38 1 0 1.105569 -1.539747 4.510826
9492 39 6 0 1.545345 0.379107 3.657545
9493 40 1 0 2.282715 0.653277 4.426451
9494 41 1 0 1.022179 1.294321 3.341454
9495 42 6 0 3.293610 0.551256 2.066661
9496 43 1 0 2.962003 1.559382 1.794481
9497 44 1 0 4.061474 0.637017 2.850497
9498 45 6 0 3.894941 -0.129021 0.861313
9499 46 1 0 4.254713 -1.136007 1.121272
9500 47 1 0 4.748543 0.470687 0.514966
9501 48 6 0 3.472826 -0.647695 -1.403027
9502 49 1 0 4.208981 0.090144 -1.755225
9503 50 1 0 3.984349 -1.613260 -1.273979
9504 51 6 0 2.366300 -0.784392 -2.421182
9505 52 1 0 2.805470 -1.025376 -3.401066
9506 53 1 0 1.806806 0.157464 -2.512903
9507 54 6 0 0.457350 -2.095489 -2.936209
9508 55 1 0 -0.136497 -1.186961 -3.111805
9509 56 1 0 0.885405 -2.423745 -3.895467
9510 57 6 0 -0.422115 -3.190031 -2.378966
9511 58 1 0 0.169886 -4.093884 -2.171521
9512 59 1 0 -1.194742 -3.440904 -3.121007
9513 60 6 0 -2.003514 -3.609705 -0.657936
9514 61 1 0 -2.743362 -3.858455 -1.433309
9515 62 1 0 -1.521034 -4.540425 -0.323840
9516 63 6 0 -2.713818 -2.938272 0.494203
9517 64 1 0 -3.497744 -3.613241 0.869255
9518 65 1 0 -3.186394 -2.004347 0.162115
9519 66 8 0 3.244421 2.925617 -0.415581
9520 67 8 0 1.672560 2.813189 -2.038599
9521 68 6 0 2.712143 2.933965 -3.024251
9522 69 1 0 2.208346 2.852867 -3.987182
9523 70 1 0 3.210792 3.902575 -2.932876
9524 71 1 0 3.448896 2.135606 -2.908677
9525 ---------------------------------------------------------------------
9526 Rotational constants (GHZ): 0.1232670 0.1129455 0.0948629
9527 Standard basis: 6-31+G(d) (6D, 7F)
9528 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
9529 130 alpha electrons 130 beta electrons
9530 nuclear repulsion energy 4055.6550757590 Hartrees.
9531 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
9532 Integral buffers will be 131072 words long.
9533 Raffenetti 2 integral format.
9534 Two-electron integral symmetry is turned off.
9535 Nuclear repulsion after empirical dispersion term = 4055.5121054484 Hartrees.
9536 Force inversion solution in PCM.
9537 ------------------------------------------------------------------------------
9538 Polarizable Continuum Model (PCM)
9539 =================================
9540 Model : PCM.
9541 Atomic radii : UFF (Universal Force Field).
9542 Polarization charges : Total charges.
9543 Charge compensation : None.
9544 Solution method : Matrix inversion.
9545 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
9546 Cavity algorithm : GePol (No added spheres)
9547 Default sphere list used, NSphG= 71.
9548 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
9549 Smoothing algorithm: York/Karplus (Gamma=1.0000).
9550 Polarization charges: spherical gaussians, with
9551 point-specific exponents (IZeta= 3).
9552 Self-potential: point-specific (ISelfS= 7).
9553 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
9554 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
9555 Cavity 1st derivative terms included.
9556 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
9557 ------------------------------------------------------------------------------
9558 One-electron integrals computed using PRISM.
9559 NBasis= 664 RedAO= T EigKep= 3.56D-06 NBF= 664
9560 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
9561 Initial guess from the checkpoint file: "irc_s_forward.chk"
9562 B after Tr= -0.000121 -0.000138 0.000017
9563 Rot= 1.000000 -0.000002 -0.000012 0.000010 Ang= -0.00 deg.
9564 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
9565 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
9566 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
9567 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
9568 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
9569 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
9570 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
9571 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
9572 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
9573 Symmetry not used in FoFCou.
9574 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
9575 Requested convergence on MAX density matrix=1.00D-06.
9576 Requested convergence on energy=1.00D-06.
9577 No special actions if energy rises.
9578 Inv3: Mode=1 IEnd= 61128588.
9579 Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 4510.
9580 Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 4484 3510.
9581 Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 4502.
9582 Iteration 1 A^-1*A deviation from orthogonality is 1.05D-12 for 3965 3919.
9583 Error on total polarization charges = 0.02677
9584 SCF Done: E(UB3LYP) = -2315.29924938 A.U. after 10 cycles
9585 NFock= 10 Conv=0.32D-08 -V/T= 2.0067
9586 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
9587 <L.S>= 0.00000000000
9588 Annihilation of the first spin contaminant:
9589 S**2 before annihilation -0.0000, after 0.0000
9590 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
9591 Range of M.O.s used for correlation: 1 664
9592 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
9593 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
9594
9595 **** Warning!!: The largest alpha MO coefficient is 0.66921830D+02
9596
9597
9598 **** Warning!!: The largest beta MO coefficient is 0.66921830D+02
9599
9600 Symmetrizing basis deriv contribution to polar:
9601 IMax=3 JMax=2 DiffMx= 0.00D+00
9602 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
9603 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
9604 -------------------------------------------------------------------
9605 Center Atomic Forces (Hartrees/Bohr)
9606 Number Number X Y Z
9607 -------------------------------------------------------------------
9608 1 6 0.000360149 0.000498196 0.000173473
9609 2 6 0.001110726 0.000603593 0.000369633
9610 3 6 -0.000190917 0.000124986 0.000118067
9611 4 19 -0.000502093 0.000295269 -0.000291367
9612 5 6 -0.000281787 -0.000371135 -0.000207587
9613 6 14 -0.000766570 -0.001107876 -0.000514603
9614 7 6 -0.001493901 -0.000605618 -0.000028866
9615 8 8 0.000532252 -0.000681153 -0.000256055
9616 9 1 0.000144313 -0.000043955 -0.000029030
9617 10 1 -0.000000381 0.000030242 0.000000487
9618 11 1 -0.000036146 -0.000030230 -0.000021909
9619 12 1 -0.000032513 -0.000044684 -0.000001942
9620 13 1 -0.000024014 -0.000039470 -0.000020727
9621 14 1 -0.000096740 -0.000096689 -0.000051145
9622 15 1 -0.000183212 -0.000067244 0.000068635
9623 16 1 -0.000198025 -0.000079077 -0.000010416
9624 17 1 0.000095676 0.000095445 0.000038326
9625 18 1 0.000213695 0.000046246 -0.000032779
9626 19 1 0.000187640 -0.000066011 0.000412198
9627 20 6 0.000654645 0.000084375 0.000130786
9628 21 1 0.000081463 -0.000010186 0.000013158
9629 22 1 0.000027860 0.000042581 0.000028217
9630 23 1 0.000083312 0.000022350 0.000020990
9631 24 8 -0.000081650 0.000037667 -0.000067135
9632 25 8 -0.000037066 -0.000020101 0.000015634
9633 26 8 -0.000039433 -0.000044329 0.000050417
9634 27 8 -0.000175827 0.000098546 0.000002298
9635 28 8 -0.000103540 0.000090923 0.000018826
9636 29 8 -0.000014064 0.000314178 -0.000079241
9637 30 6 -0.000011332 -0.000070443 0.000061817
9638 31 1 -0.000004790 -0.000007260 0.000006776
9639 32 1 0.000002342 -0.000007367 0.000006009
9640 33 6 0.000009521 -0.000035757 0.000031007
9641 34 1 0.000002305 -0.000001684 0.000001175
9642 35 1 0.000001860 -0.000003990 0.000003349
9643 36 6 -0.000004421 -0.000010896 -0.000009395
9644 37 1 0.000000605 -0.000002549 0.000000348
9645 38 1 0.000000513 -0.000001194 -0.000002629
9646 39 6 -0.000028441 0.000004643 -0.000021180
9647 40 1 -0.000000111 -0.000001691 -0.000001970
9648 41 1 -0.000002524 0.000000979 0.000001474
9649 42 6 0.000026152 -0.000042070 0.000033107
9650 43 1 0.000011234 0.000001485 0.000010039
9651 44 1 0.000005161 -0.000018197 0.000007991
9652 45 6 -0.000034290 0.000000397 -0.000017483
9653 46 1 -0.000015983 -0.000009205 -0.000008962
9654 47 1 0.000005180 -0.000008368 0.000006171
9655 48 6 -0.000049029 0.000046608 -0.000006835
9656 49 1 0.000002301 -0.000007794 -0.000007148
9657 50 1 -0.000012954 -0.000001117 0.000009239
9658 51 6 -0.000044575 0.000037387 -0.000010699
9659 52 1 -0.000004336 -0.000001717 -0.000000703
9660 53 1 -0.000001778 0.000003425 -0.000003534
9661 54 6 -0.000111399 0.000114687 0.000042646
9662 55 1 -0.000011286 0.000011245 0.000008463
9663 56 1 -0.000012992 0.000013506 0.000000051
9664 57 6 -0.000096028 0.000089195 0.000010810
9665 58 1 -0.000006608 0.000008322 0.000000723
9666 59 1 -0.000007092 0.000005859 0.000000243
9667 60 6 -0.000062595 0.000006852 0.000024235
9668 61 1 -0.000006274 -0.000001531 0.000003507
9669 62 1 -0.000000913 0.000002264 -0.000000467
9670 63 6 -0.000050004 -0.000049295 0.000062140
9671 64 1 -0.000001488 -0.000006157 0.000005149
9672 65 1 -0.000008096 -0.000003869 0.000007177
9673 66 8 0.000865363 0.000661478 -0.000158170
9674 67 8 0.000350865 0.000398774 0.000160943
9675 68 6 0.000062610 -0.000137117 -0.000064883
9676 69 1 -0.000013974 -0.000030197 0.000002394
9677 70 1 0.000021548 -0.000007555 -0.000040751
9678 71 1 0.000001898 -0.000016922 -0.000000517
9679 -------------------------------------------------------------------
9680 Cartesian Forces: Max 0.001493901 RMS 0.000228276
9681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
9682 Pt 28 Step number 1 out of a maximum of 20
9683 Modified Bulirsch-Stoer Extrapolation Cycles:
9684 EPS = 0.000010000000000
9685 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 2.62D-05
9686 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 1.75D-05
9687 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 1.20D-07
9688 Maximum DWI energy std dev = 0.000000089 at pt 12
9689 Maximum DWI gradient std dev = 0.178124541 at pt 29
9690 CORRECTOR INTEGRATION CONVERGENCE:
9691 Recorrection delta-x convergence threshold: 0.010000
9692 Delta-x Convergence Met
9693 Point Number: 28 Path Number: 1
9694 CHANGE IN THE REACTION COORDINATE = 0.13734
9695 NET REACTION COORDINATE UP TO THIS POINT = 3.84453
9696 # OF POINTS ALONG THE PATH = 28
9697 # OF STEPS = 1
9698
9699 Calculating another point on the path.
9700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
9701 Symmetry turned off by external request.
9702 Stoichiometry C19H41KO9Si
9703 Framework group C1[X(C19H41KO9Si)]
9704 Deg. of freedom 207
9705 Full point group C1 NOp 1
9706 Input orientation:
9707 ---------------------------------------------------------------------
9708 Center Atomic Atomic Coordinates (Angstroms)
9709 Number Number Type X Y Z
9710 ---------------------------------------------------------------------
9711 1 6 0 2.067666 2.879347 -0.743769
9712 2 6 0 0.949996 2.899650 0.207351
9713 3 6 0 -0.328869 3.135183 -0.133546
9714 4 19 0 0.199519 -0.760030 0.455798
9715 5 6 0 -3.354255 1.019059 0.948699
9716 6 14 0 -3.234029 1.320575 -0.957787
9717 7 6 0 -3.216414 -0.203779 -2.138412
9718 8 8 0 -3.059134 2.951526 -1.598030
9719 9 1 0 -1.640058 1.327931 -0.914153
9720 10 1 0 -4.814905 1.481663 -1.059278
9721 11 1 0 -4.196014 0.360899 1.207106
9722 12 1 0 -2.436082 0.625364 1.403877
9723 13 1 0 -3.556808 1.990882 1.425311
9724 14 1 0 -2.378812 -0.880699 -1.940564
9725 15 1 0 -4.156422 -0.774621 -2.125840
9726 16 1 0 -3.086357 0.186356 -3.160626
9727 17 1 0 1.240010 2.757955 1.243693
9728 18 1 0 -1.105574 3.186462 0.621100
9729 19 1 0 -0.645985 3.330446 -1.147965
9730 20 6 0 -4.171735 3.747697 -1.954527
9731 21 1 0 -3.795891 4.710503 -2.327001
9732 22 1 0 -4.781251 3.286142 -2.746212
9733 23 1 0 -4.837813 3.944867 -1.100790
9734 24 8 0 2.195286 -0.222146 2.543353
9735 25 8 0 -0.451798 -0.897615 3.303639
9736 26 8 0 -1.768419 -2.665536 1.525448
9737 27 8 0 -1.029123 -2.718541 -1.182690
9738 28 8 0 1.494142 -1.826661 -1.999798
9739 29 8 0 2.915790 -0.221113 -0.167175
9740 30 6 0 -2.383885 -2.190873 2.719014
9741 31 1 0 -2.945062 -1.270628 2.514611
9742 32 1 0 -3.083718 -2.946169 3.107788
9743 33 6 0 -1.314260 -1.938536 3.753122
9744 34 1 0 -0.728756 -2.854057 3.924480
9745 35 1 0 -1.792934 -1.650024 4.701088
9746 36 6 0 0.573544 -0.613277 4.248908
9747 37 1 0 0.135378 -0.192968 5.166843
9748 38 1 0 1.105644 -1.539796 4.510595
9749 39 6 0 1.545172 0.379147 3.657415
9750 40 1 0 2.282686 0.653158 4.426242
9751 41 1 0 1.021968 1.294423 3.341562
9752 42 6 0 3.293812 0.550954 2.066901
9753 43 1 0 2.962965 1.559515 1.795392
9754 44 1 0 4.061687 0.635621 2.850860
9755 45 6 0 3.894730 -0.129039 0.861200
9756 46 1 0 4.253430 -1.136563 1.120591
9757 47 1 0 4.749031 0.470021 0.515429
9758 48 6 0 3.472514 -0.647402 -1.403082
9759 49 1 0 4.209272 0.089608 -1.755762
9760 50 1 0 3.983303 -1.613260 -1.273293
9761 51 6 0 2.366004 -0.784130 -2.421247
9762 52 1 0 2.805151 -1.025438 -3.401062
9763 53 1 0 1.806689 0.157813 -2.513199
9764 54 6 0 0.456589 -2.094680 -2.935937
9765 55 1 0 -0.137333 -1.186086 -3.111048
9766 56 1 0 0.884396 -2.422577 -3.895424
9767 57 6 0 -0.422769 -3.189396 -2.378890
9768 58 1 0 0.169345 -4.093164 -2.171410
9769 59 1 0 -1.195273 -3.440360 -3.121032
9770 60 6 0 -2.003934 -3.609625 -0.657778
9771 61 1 0 -2.743892 -3.858561 -1.432989
9772 62 1 0 -1.521024 -4.540203 -0.323914
9773 63 6 0 -2.714158 -2.938570 0.494621
9774 64 1 0 -3.497838 -3.613792 0.869736
9775 65 1 0 -3.187034 -2.004724 0.162771
9776 66 8 0 3.248329 2.928973 -0.416473
9777 67 8 0 1.674278 2.815192 -2.037461
9778 68 6 0 2.712626 2.933107 -3.024697
9779 69 1 0 2.207434 2.850424 -3.986779
9780 70 1 0 3.212236 3.901506 -2.936074
9781 71 1 0 3.448889 2.134378 -2.908502
9782 ---------------------------------------------------------------------
9783 Rotational constants (GHZ): 0.1233049 0.1128799 0.0948271
9784 Standard basis: 6-31+G(d) (6D, 7F)
9785 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
9786 130 alpha electrons 130 beta electrons
9787 nuclear repulsion energy 4055.2014200935 Hartrees.
9788 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
9789 Integral buffers will be 131072 words long.
9790 Raffenetti 2 integral format.
9791 Two-electron integral symmetry is turned off.
9792 Nuclear repulsion after empirical dispersion term = 4055.0584946553 Hartrees.
9793 Force inversion solution in PCM.
9794 ------------------------------------------------------------------------------
9795 Polarizable Continuum Model (PCM)
9796 =================================
9797 Model : PCM.
9798 Atomic radii : UFF (Universal Force Field).
9799 Polarization charges : Total charges.
9800 Charge compensation : None.
9801 Solution method : Matrix inversion.
9802 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
9803 Cavity algorithm : GePol (No added spheres)
9804 Default sphere list used, NSphG= 71.
9805 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
9806 Smoothing algorithm: York/Karplus (Gamma=1.0000).
9807 Polarization charges: spherical gaussians, with
9808 point-specific exponents (IZeta= 3).
9809 Self-potential: point-specific (ISelfS= 7).
9810 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
9811 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
9812 Cavity 1st derivative terms included.
9813 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
9814 ------------------------------------------------------------------------------
9815 One-electron integrals computed using PRISM.
9816 NBasis= 664 RedAO= T EigKep= 3.55D-06 NBF= 664
9817 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
9818 Initial guess from the checkpoint file: "irc_s_forward.chk"
9819 B after Tr= -0.000091 -0.000111 0.000034
9820 Rot= 1.000000 -0.000003 -0.000013 0.000015 Ang= -0.00 deg.
9821 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
9822 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
9823 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
9824 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
9825 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
9826 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
9827 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
9828 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
9829 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
9830 Symmetry not used in FoFCou.
9831 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
9832 Requested convergence on MAX density matrix=1.00D-06.
9833 Requested convergence on energy=1.00D-06.
9834 No special actions if energy rises.
9835 Inv3: Mode=1 IEnd= 61318323.
9836 Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 4491.
9837 Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 4511 1027.
9838 Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 4491.
9839 Iteration 1 A^-1*A deviation from orthogonality is 2.30D-12 for 3959 3922.
9840 Error on total polarization charges = 0.02675
9841 SCF Done: E(UB3LYP) = -2315.29937414 A.U. after 10 cycles
9842 NFock= 10 Conv=0.15D-08 -V/T= 2.0067
9843 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
9844 <L.S>= 0.00000000000
9845 Annihilation of the first spin contaminant:
9846 S**2 before annihilation -0.0000, after 0.0000
9847 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
9848 Range of M.O.s used for correlation: 1 664
9849 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
9850 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
9851
9852 **** Warning!!: The largest alpha MO coefficient is 0.66287447D+02
9853
9854
9855 **** Warning!!: The largest beta MO coefficient is 0.66287447D+02
9856
9857 Symmetrizing basis deriv contribution to polar:
9858 IMax=3 JMax=2 DiffMx= 0.00D+00
9859 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
9860 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
9861 -------------------------------------------------------------------
9862 Center Atomic Forces (Hartrees/Bohr)
9863 Number Number X Y Z
9864 -------------------------------------------------------------------
9865 1 6 0.000608327 0.000460894 -0.000024943
9866 2 6 0.000303616 0.000622195 0.000274055
9867 3 6 0.001120540 0.000113137 0.000786637
9868 4 19 -0.000499884 0.000322660 -0.000300350
9869 5 6 -0.000312676 -0.000401896 -0.000198187
9870 6 14 -0.000424911 -0.001042354 -0.000452687
9871 7 6 -0.001496622 -0.000671637 -0.000016803
9872 8 8 0.000473729 -0.000636727 -0.000287155
9873 9 1 -0.000128906 -0.000133274 -0.000044771
9874 10 1 -0.000022379 0.000026039 -0.000000985
9875 11 1 -0.000021591 -0.000021766 -0.000017964
9876 12 1 -0.000022645 -0.000032477 -0.000021659
9877 13 1 -0.000015537 -0.000023110 -0.000013336
9878 14 1 -0.000135051 -0.000032158 -0.000048832
9879 15 1 -0.000056596 0.000002032 0.000080365
9880 16 1 -0.000184941 -0.000073070 0.000009703
9881 17 1 0.000051029 0.000081292 0.000000551
9882 18 1 -0.000062253 -0.000048612 0.000102425
9883 19 1 -0.000110210 -0.000065081 -0.000231531
9884 20 6 0.000701410 0.000069301 0.000137880
9885 21 1 0.000083654 -0.000011807 0.000011051
9886 22 1 0.000027938 0.000041364 0.000026034
9887 23 1 0.000086197 0.000023782 0.000021508
9888 24 8 -0.000078060 0.000043905 -0.000074278
9889 25 8 -0.000036310 -0.000019014 0.000017906
9890 26 8 -0.000038995 -0.000043454 0.000052453
9891 27 8 -0.000184507 0.000098883 -0.000002815
9892 28 8 -0.000103773 0.000100828 0.000019506
9893 29 8 -0.000020465 0.000311318 -0.000076979
9894 30 6 -0.000012265 -0.000071812 0.000062151
9895 31 1 -0.000004767 -0.000007791 0.000007416
9896 32 1 0.000003158 -0.000008842 0.000006200
9897 33 6 0.000009146 -0.000039626 0.000031366
9898 34 1 0.000003632 -0.000001618 0.000001191
9899 35 1 0.000002301 -0.000004209 0.000003601
9900 36 6 -0.000009713 -0.000010931 -0.000013160
9901 37 1 0.000001214 -0.000001692 0.000000405
9902 38 1 0.000001094 -0.000000077 -0.000002793
9903 39 6 -0.000030225 0.000005903 -0.000020127
9904 40 1 -0.000000950 -0.000000661 -0.000003018
9905 41 1 -0.000002485 0.000000977 0.000000809
9906 42 6 0.000024106 -0.000048060 0.000035016
9907 43 1 0.000010140 0.000001320 0.000010813
9908 44 1 -0.000000107 -0.000013551 0.000000971
9909 45 6 -0.000031869 -0.000004641 -0.000016805
9910 46 1 -0.000014576 -0.000003038 -0.000007369
9911 47 1 0.000004761 -0.000007791 0.000004538
9912 48 6 -0.000047994 0.000038444 -0.000015113
9913 49 1 0.000002897 -0.000006299 -0.000004911
9914 50 1 -0.000012224 0.000002084 0.000006612
9915 51 6 -0.000050722 0.000035456 -0.000010634
9916 52 1 -0.000003922 0.000000573 0.000000453
9917 53 1 -0.000001477 0.000004205 -0.000003451
9918 54 6 -0.000120342 0.000119829 0.000036001
9919 55 1 -0.000008735 0.000009017 0.000008788
9920 56 1 -0.000010770 0.000013383 0.000000576
9921 57 6 -0.000101988 0.000094216 0.000013012
9922 58 1 -0.000005958 0.000008198 0.000001828
9923 59 1 -0.000005571 0.000006369 -0.000000933
9924 60 6 -0.000062462 0.000009607 0.000023458
9925 61 1 -0.000006197 -0.000001690 0.000003973
9926 62 1 0.000001269 0.000002740 -0.000001041
9927 63 6 -0.000054184 -0.000047907 0.000062011
9928 64 1 -0.000000410 -0.000007564 0.000006103
9929 65 1 -0.000007447 -0.000005375 0.000007893
9930 66 8 0.000621649 0.000666686 -0.000174846
9931 67 8 0.000335992 0.000388628 0.000303472
9932 68 6 0.000083121 -0.000116603 -0.000073808
9933 69 1 -0.000007120 -0.000027559 0.000010574
9934 70 1 0.000009768 -0.000019353 -0.000033262
9935 71 1 0.000000103 -0.000012141 0.000005239
9936 -------------------------------------------------------------------
9937 Cartesian Forces: Max 0.001496622 RMS 0.000226374
9938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
9939 Pt 29 Step number 1 out of a maximum of 20
9940 Modified Bulirsch-Stoer Extrapolation Cycles:
9941 EPS = 0.000010000000000
9942 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 2.63D-05
9943 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 1.76D-05
9944 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 8.63D-08
9945 Maximum DWI energy std dev = 0.000000680 at pt 24
9946 Maximum DWI gradient std dev = 0.131017966 at pt 29
9947 CORRECTOR INTEGRATION CONVERGENCE:
9948 Recorrection delta-x convergence threshold: 0.010000
9949 Delta-x Convergence Met
9950 Point Number: 29 Path Number: 1
9951 CHANGE IN THE REACTION COORDINATE = 0.13737
9952 NET REACTION COORDINATE UP TO THIS POINT = 3.98190
9953 # OF POINTS ALONG THE PATH = 29
9954 # OF STEPS = 1
9955
9956 Calculating another point on the path.
9957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
9958 Symmetry turned off by external request.
9959 Stoichiometry C19H41KO9Si
9960 Framework group C1[X(C19H41KO9Si)]
9961 Deg. of freedom 207
9962 Full point group C1 NOp 1
9963 Input orientation:
9964 ---------------------------------------------------------------------
9965 Center Atomic Atomic Coordinates (Angstroms)
9966 Number Number Type X Y Z
9967 ---------------------------------------------------------------------
9968 1 6 0 2.071077 2.882446 -0.743620
9969 2 6 0 0.954077 2.903864 0.209447
9970 3 6 0 -0.324354 3.136958 -0.129946
9971 4 19 0 0.198432 -0.759378 0.455163
9972 5 6 0 -3.356316 1.016432 0.947508
9973 6 14 0 -3.235223 1.317456 -0.959030
9974 7 6 0 -3.226095 -0.208091 -2.138397
9975 8 8 0 -3.056578 2.948289 -1.599480
9976 9 1 0 -1.643088 1.318134 -0.917722
9977 10 1 0 -4.816288 1.483961 -1.059362
9978 11 1 0 -4.198385 0.358684 1.205860
9979 12 1 0 -2.438304 0.622316 1.402686
9980 13 1 0 -3.558336 1.988405 1.424092
9981 14 1 0 -2.387746 -0.885135 -1.944406
9982 15 1 0 -4.166334 -0.777970 -2.119724
9983 16 1 0 -3.101640 0.180845 -3.161770
9984 17 1 0 1.245866 2.765134 1.245642
9985 18 1 0 -1.101803 3.185195 0.624829
9986 19 1 0 -0.645517 3.323977 -1.146146
9987 20 6 0 -4.167084 3.748232 -1.953653
9988 21 1 0 -3.788722 4.710029 -2.326234
9989 22 1 0 -4.779469 3.289144 -2.744569
9990 23 1 0 -4.831084 3.947170 -1.098699
9991 24 8 0 2.194874 -0.221934 2.542974
9992 25 8 0 -0.451994 -0.897726 3.303724
9993 26 8 0 -1.768620 -2.665772 1.525709
9994 27 8 0 -1.030062 -2.718046 -1.182710
9995 28 8 0 1.493586 -1.826148 -1.999704
9996 29 8 0 2.915671 -0.219561 -0.167576
9997 30 6 0 -2.383969 -2.191380 2.719436
9998 31 1 0 -2.945480 -1.271301 2.515234
9999 32 1 0 -3.083475 -2.946927 3.108321
10000 33 6 0 -1.314197 -1.938822 3.753332
10001 34 1 0 -0.728467 -2.854221 3.924572
10002 35 1 0 -1.792743 -1.650416 4.701396
10003 36 6 0 0.573474 -0.613346 4.248818
10004 37 1 0 0.135446 -0.193123 5.166862
10005 38 1 0 1.105714 -1.539825 4.510367
10006 39 6 0 1.544949 0.379188 3.657258
10007 40 1 0 2.282599 0.653092 4.425987
10008 41 1 0 1.021690 1.294504 3.341606
10009 42 6 0 3.293926 0.550674 2.067093
10010 43 1 0 2.963754 1.559640 1.796223
10011 44 1 0 4.061793 0.634460 2.851135
10012 45 6 0 3.894498 -0.129029 0.861072
10013 46 1 0 4.252214 -1.137023 1.119940
10014 47 1 0 4.749447 0.469428 0.515830
10015 48 6 0 3.472169 -0.647127 -1.403192
10016 49 1 0 4.209510 0.089104 -1.756294
10017 50 1 0 3.982282 -1.613233 -1.272696
10018 51 6 0 2.365647 -0.783883 -2.421331
10019 52 1 0 2.804768 -1.025450 -3.401091
10020 53 1 0 1.806519 0.158157 -2.513503
10021 54 6 0 0.455786 -2.093901 -2.935702
10022 55 1 0 -0.138184 -1.185252 -3.110378
10023 56 1 0 0.883423 -2.421488 -3.895366
10024 57 6 0 -0.423461 -3.188776 -2.378810
10025 58 1 0 0.168799 -4.092442 -2.171280
10026 59 1 0 -1.195804 -3.439852 -3.121083
10027 60 6 0 -2.004357 -3.609582 -0.657618
10028 61 1 0 -2.744423 -3.858745 -1.432652
10029 62 1 0 -1.520956 -4.539987 -0.323981
10030 63 6 0 -2.714522 -2.938916 0.495039
10031 64 1 0 -3.497907 -3.614435 0.870240
10032 65 1 0 -3.187710 -2.005161 0.163431
10033 66 8 0 3.251680 2.932322 -0.417247
10034 67 8 0 1.675986 2.817045 -2.036182
10035 68 6 0 2.713181 2.932340 -3.025131
10036 69 1 0 2.206647 2.848115 -3.986331
10037 70 1 0 3.213404 3.900581 -2.938879
10038 71 1 0 3.449006 2.133360 -2.908155
10039 ---------------------------------------------------------------------
10040 Rotational constants (GHZ): 0.1233424 0.1128151 0.0947941
10041 Standard basis: 6-31+G(d) (6D, 7F)
10042 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
10043 130 alpha electrons 130 beta electrons
10044 nuclear repulsion energy 4054.7880831315 Hartrees.
10045 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
10046 Integral buffers will be 131072 words long.
10047 Raffenetti 2 integral format.
10048 Two-electron integral symmetry is turned off.
10049 Nuclear repulsion after empirical dispersion term = 4054.6452006981 Hartrees.
10050 Force inversion solution in PCM.
10051 ------------------------------------------------------------------------------
10052 Polarizable Continuum Model (PCM)
10053 =================================
10054 Model : PCM.
10055 Atomic radii : UFF (Universal Force Field).
10056 Polarization charges : Total charges.
10057 Charge compensation : None.
10058 Solution method : Matrix inversion.
10059 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
10060 Cavity algorithm : GePol (No added spheres)
10061 Default sphere list used, NSphG= 71.
10062 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
10063 Smoothing algorithm: York/Karplus (Gamma=1.0000).
10064 Polarization charges: spherical gaussians, with
10065 point-specific exponents (IZeta= 3).
10066 Self-potential: point-specific (ISelfS= 7).
10067 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
10068 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
10069 Cavity 1st derivative terms included.
10070 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
10071 ------------------------------------------------------------------------------
10072 One-electron integrals computed using PRISM.
10073 NBasis= 664 RedAO= T EigKep= 3.55D-06 NBF= 664
10074 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
10075 Initial guess from the checkpoint file: "irc_s_forward.chk"
10076 B after Tr= -0.000052 -0.000091 0.000038
10077 Rot= 1.000000 -0.000003 -0.000012 0.000014 Ang= -0.00 deg.
10078 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
10079 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
10080 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
10081 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
10082 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
10083 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
10084 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
10085 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
10086 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
10087 Symmetry not used in FoFCou.
10088 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
10089 Requested convergence on MAX density matrix=1.00D-06.
10090 Requested convergence on energy=1.00D-06.
10091 No special actions if energy rises.
10092 Inv3: Mode=1 IEnd= 61454028.
10093 Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 4521.
10094 Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 4487 3113.
10095 Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 4521.
10096 Iteration 1 A^-1*A deviation from orthogonality is 4.26D-12 for 3966 3927.
10097 Error on total polarization charges = 0.02675
10098 SCF Done: E(UB3LYP) = -2315.29949417 A.U. after 10 cycles
10099 NFock= 10 Conv=0.36D-08 -V/T= 2.0067
10100 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
10101 <L.S>= 0.00000000000
10102 Annihilation of the first spin contaminant:
10103 S**2 before annihilation -0.0000, after -0.0000
10104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
10105 Range of M.O.s used for correlation: 1 664
10106 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
10107 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
10108
10109 **** Warning!!: The largest alpha MO coefficient is 0.65805202D+02
10110
10111
10112 **** Warning!!: The largest beta MO coefficient is 0.65805202D+02
10113
10114 Symmetrizing basis deriv contribution to polar:
10115 IMax=3 JMax=2 DiffMx= 0.00D+00
10116 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
10117 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
10118 -------------------------------------------------------------------
10119 Center Atomic Forces (Hartrees/Bohr)
10120 Number Number X Y Z
10121 -------------------------------------------------------------------
10122 1 6 0.000294704 0.000467708 0.000213465
10123 2 6 0.001206855 0.000552264 0.000372879
10124 3 6 -0.000498617 0.000007036 -0.000216222
10125 4 19 -0.000503024 0.000332291 -0.000303259
10126 5 6 -0.000238700 -0.000348299 -0.000189034
10127 6 14 -0.000777836 -0.001063386 -0.000472338
10128 7 6 -0.001393444 -0.000575505 -0.000008819
10129 8 8 0.000579916 -0.000705904 -0.000253932
10130 9 1 0.000159362 -0.000023821 -0.000033508
10131 10 1 0.000001841 0.000030172 0.000001872
10132 11 1 -0.000034417 -0.000028031 -0.000021663
10133 12 1 -0.000035964 -0.000044216 0.000000961
10134 13 1 -0.000022089 -0.000039839 -0.000019497
10135 14 1 -0.000104253 -0.000094879 -0.000052339
10136 15 1 -0.000176867 -0.000065554 0.000070460
10137 16 1 -0.000191845 -0.000077125 -0.000004108
10138 17 1 0.000101956 0.000095706 0.000037080
10139 18 1 0.000214977 0.000069380 -0.000008094
10140 19 1 0.000281274 -0.000061720 0.000648062
10141 20 6 0.000682423 0.000085802 0.000127223
10142 21 1 0.000084089 -0.000012381 0.000010162
10143 22 1 0.000028727 0.000043428 0.000030890
10144 23 1 0.000091271 0.000023758 0.000018831
10145 24 8 -0.000084593 0.000040404 -0.000070135
10146 25 8 -0.000040849 -0.000021170 0.000015048
10147 26 8 -0.000039696 -0.000040449 0.000049029
10148 27 8 -0.000185379 0.000108431 -0.000002811
10149 28 8 -0.000116187 0.000103226 0.000018194
10150 29 8 -0.000015404 0.000302040 -0.000081950
10151 30 6 -0.000010014 -0.000076324 0.000064957
10152 31 1 -0.000005046 -0.000008080 0.000007530
10153 32 1 0.000002664 -0.000008094 0.000006129
10154 33 6 0.000012953 -0.000039681 0.000031634
10155 34 1 0.000002678 -0.000001989 0.000000925
10156 35 1 0.000002175 -0.000004714 0.000003565
10157 36 6 -0.000005264 -0.000007109 -0.000011247
10158 37 1 0.000000382 -0.000002244 0.000000101
10159 38 1 0.000000449 -0.000000889 -0.000002666
10160 39 6 -0.000031559 0.000008530 -0.000026989
10161 40 1 -0.000000455 -0.000001236 -0.000002366
10162 41 1 -0.000002970 0.000001434 0.000001234
10163 42 6 0.000019389 -0.000031806 0.000024750
10164 43 1 0.000010144 0.000001412 0.000008873
10165 44 1 0.000004417 -0.000017215 0.000007540
10166 45 6 -0.000036297 0.000006796 -0.000021806
10167 46 1 -0.000015386 -0.000009281 -0.000008978
10168 47 1 0.000004672 -0.000007378 0.000005775
10169 48 6 -0.000051294 0.000047878 -0.000009230
10170 49 1 0.000001912 -0.000007545 -0.000007724
10171 50 1 -0.000013145 -0.000001481 0.000008664
10172 51 6 -0.000047810 0.000044060 -0.000013485
10173 52 1 -0.000004991 -0.000001895 -0.000001059
10174 53 1 -0.000002028 0.000003684 -0.000003896
10175 54 6 -0.000113706 0.000118452 0.000039268
10176 55 1 -0.000011805 0.000011511 0.000007403
10177 56 1 -0.000013301 0.000013354 0.000000404
10178 57 6 -0.000100255 0.000094466 0.000007727
10179 58 1 -0.000007206 0.000008934 0.000000627
10180 59 1 -0.000007568 0.000006017 0.000000178
10181 60 6 -0.000063539 0.000008889 0.000023837
10182 61 1 -0.000006414 -0.000001787 0.000003688
10183 62 1 -0.000000846 0.000002673 -0.000000581
10184 63 6 -0.000050249 -0.000051222 0.000064302
10185 64 1 -0.000001421 -0.000006492 0.000005321
10186 65 1 -0.000008827 -0.000004096 0.000007247
10187 66 8 0.000863536 0.000664764 -0.000142194
10188 67 8 0.000337188 0.000352315 0.000130194
10189 68 6 0.000065270 -0.000119027 -0.000048246
10190 69 1 -0.000012215 -0.000029163 0.000001409
10191 70 1 0.000021610 -0.000001440 -0.000038238
10192 71 1 0.000005944 -0.000014350 -0.000001025
10193 -------------------------------------------------------------------
10194 Cartesian Forces: Max 0.001393444 RMS 0.000230775
10195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
10196 Pt 30 Step number 1 out of a maximum of 20
10197 Modified Bulirsch-Stoer Extrapolation Cycles:
10198 EPS = 0.000010000000000
10199 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 6.22D-05
10200 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 4.16D-05
10201 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 1.82D-07
10202 Maximum DWI energy std dev = 0.000000977 at pt 23
10203 Maximum DWI gradient std dev = 0.257009896 at pt 38
10204 CORRECTOR INTEGRATION CONVERGENCE:
10205 Recorrection delta-x convergence threshold: 0.010000
10206 Delta-x Convergence NOT Met
10207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
10208 Symmetry turned off by external request.
10209 Stoichiometry C19H41KO9Si
10210 Framework group C1[X(C19H41KO9Si)]
10211 Deg. of freedom 207
10212 Full point group C1 NOp 1
10213 Input orientation:
10214 ---------------------------------------------------------------------
10215 Center Atomic Atomic Coordinates (Angstroms)
10216 Number Number Type X Y Z
10217 ---------------------------------------------------------------------
10218 1 6 0 2.071010 2.882486 -0.743399
10219 2 6 0 0.954328 2.903755 0.209448
10220 3 6 0 -0.325079 3.136113 -0.130202
10221 4 19 0 0.198458 -0.759360 0.455168
10222 5 6 0 -3.356199 1.016480 0.947441
10223 6 14 0 -3.235477 1.317514 -0.959074
10224 7 6 0 -3.226125 -0.208048 -2.138396
10225 8 8 0 -3.056501 2.948202 -1.599440
10226 9 1 0 -1.641784 1.319551 -0.917612
10227 10 1 0 -4.816221 1.483983 -1.059314
10228 11 1 0 -4.198383 0.358750 1.205595
10229 12 1 0 -2.438383 0.622213 1.402840
10230 13 1 0 -3.558361 1.988391 1.424011
10231 14 1 0 -2.388103 -0.885625 -1.944590
10232 15 1 0 -4.166708 -0.777669 -2.119557
10233 16 1 0 -3.101901 0.180679 -3.161844
10234 17 1 0 1.246218 2.765150 1.245665
10235 18 1 0 -1.101317 3.185913 0.625235
10236 19 1 0 -0.644522 3.326025 -1.144872
10237 20 6 0 -4.167039 3.748233 -1.953625
10238 21 1 0 -3.788596 4.709990 -2.326184
10239 22 1 0 -4.779430 3.289205 -2.744525
10240 23 1 0 -4.830945 3.947177 -1.098632
10241 24 8 0 2.194879 -0.221934 2.542981
10242 25 8 0 -0.451990 -0.897720 3.303725
10243 26 8 0 -1.768619 -2.665755 1.525708
10244 27 8 0 -1.030064 -2.718023 -1.182708
10245 28 8 0 1.493584 -1.826143 -1.999703
10246 29 8 0 2.915688 -0.219560 -0.167576
10247 30 6 0 -2.383963 -2.191370 2.719440
10248 31 1 0 -2.945481 -1.271294 2.515244
10249 32 1 0 -3.083474 -2.946912 3.108324
10250 33 6 0 -1.314189 -1.938810 3.753335
10251 34 1 0 -0.728470 -2.854216 3.924574
10252 35 1 0 -1.792739 -1.650408 4.701398
10253 36 6 0 0.573488 -0.613342 4.248823
10254 37 1 0 0.135454 -0.193129 5.166867
10255 38 1 0 1.105718 -1.539830 4.510364
10256 39 6 0 1.544964 0.379189 3.657260
10257 40 1 0 2.282619 0.653075 4.425995
10258 41 1 0 1.021713 1.294515 3.341626
10259 42 6 0 3.293950 0.550674 2.067099
10260 43 1 0 2.963807 1.559646 1.796237
10261 44 1 0 4.061822 0.634381 2.851159
10262 45 6 0 3.894502 -0.129034 0.861070
10263 46 1 0 4.252185 -1.137054 1.119922
10264 47 1 0 4.749468 0.469406 0.515846
10265 48 6 0 3.472175 -0.647121 -1.403179
10266 49 1 0 4.209524 0.089086 -1.756307
10267 50 1 0 3.982258 -1.613247 -1.272671
10268 51 6 0 2.365661 -0.783871 -2.421330
10269 52 1 0 2.804776 -1.025470 -3.401086
10270 53 1 0 1.806534 0.158167 -2.513509
10271 54 6 0 0.455791 -2.093882 -2.935693
10272 55 1 0 -0.138191 -1.185230 -3.110357
10273 56 1 0 0.883398 -2.421454 -3.895374
10274 57 6 0 -0.423460 -3.188760 -2.378815
10275 58 1 0 0.168786 -4.092431 -2.171287
10276 59 1 0 -1.195819 -3.439830 -3.121076
10277 60 6 0 -2.004361 -3.609564 -0.657619
10278 61 1 0 -2.744432 -3.858720 -1.432652
10279 62 1 0 -1.520976 -4.539977 -0.323985
10280 63 6 0 -2.714518 -2.938901 0.495044
10281 64 1 0 -3.497915 -3.614410 0.870238
10282 65 1 0 -3.187713 -2.005145 0.163438
10283 66 8 0 3.251867 2.932335 -0.417271
10284 67 8 0 1.675988 2.817062 -2.036253
10285 68 6 0 2.713171 2.932329 -3.025116
10286 69 1 0 2.206633 2.848069 -3.986334
10287 70 1 0 3.213487 3.900569 -2.939000
10288 71 1 0 3.449015 2.133334 -2.908209
10289 ---------------------------------------------------------------------
10290 Rotational constants (GHZ): 0.1233432 0.1128152 0.0947936
10291 Standard basis: 6-31+G(d) (6D, 7F)
10292 664 basis functions, 1196 primitive gaussians, 664 cartesian basis functions
10293 130 alpha electrons 130 beta electrons
10294 nuclear repulsion energy 4054.7781082485 Hartrees.
10295 NAtoms= 71 NActive= 71 NUniq= 71 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
10296 Integral buffers will be 131072 words long.
10297 Raffenetti 2 integral format.
10298 Two-electron integral symmetry is turned off.
10299 Nuclear repulsion after empirical dispersion term = 4054.6352266485 Hartrees.
10300 Force inversion solution in PCM.
10301 ------------------------------------------------------------------------------
10302 Polarizable Continuum Model (PCM)
10303 =================================
10304 Model : PCM.
10305 Atomic radii : UFF (Universal Force Field).
10306 Polarization charges : Total charges.
10307 Charge compensation : None.
10308 Solution method : Matrix inversion.
10309 Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100).
10310 Cavity algorithm : GePol (No added spheres)
10311 Default sphere list used, NSphG= 71.
10312 Lebedev-Laikov grids with approx. 5.0 points / Ang**2.
10313 Smoothing algorithm: York/Karplus (Gamma=1.0000).
10314 Polarization charges: spherical gaussians, with
10315 point-specific exponents (IZeta= 3).
10316 Self-potential: point-specific (ISelfS= 7).
10317 Self-field : sphere-specific E.n sum rule (ISelfD= 2).
10318 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
10319 Cavity 1st derivative terms included.
10320 Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025
10321 ------------------------------------------------------------------------------
10322 One-electron integrals computed using PRISM.
10323 NBasis= 664 RedAO= T EigKep= 3.55D-06 NBF= 664
10324 NBsUse= 664 1.00D-06 EigRej= -1.00D+00 NBFU= 664
10325 Initial guess from the checkpoint file: "irc_s_forward.chk"
10326 B after Tr= -0.000001 0.000004 0.000005
10327 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= -0.00 deg.
10328 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
10329 ExpMin= 4.70D-03 ExpMax= 3.16D+04 ExpMxC= 4.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
10330 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
10331 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
10332 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
10333 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
10334 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
10335 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
10336 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
10337 Symmetry not used in FoFCou.
10338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
10339 Requested convergence on MAX density matrix=1.00D-06.
10340 Requested convergence on energy=1.00D-06.
10341 No special actions if energy rises.
10342 Inv3: Mode=1 IEnd= 61426875.
10343 Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 4503.
10344 Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 4525 4498.
10345 Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 4503.
10346 Iteration 1 A^-1*A deviation from orthogonality is 1.13D-11 for 3965 3926.
10347 Error on total polarization charges = 0.02674
10348 SCF Done: E(UB3LYP) = -2315.29949578 A.U. after 9 cycles
10349 NFock= 9 Conv=0.41D-08 -V/T= 2.0067
10350 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>=-0.0000 S=-0.0000
10351 <L.S>= 0.00000000000
10352 Annihilation of the first spin contaminant:
10353 S**2 before annihilation -0.0000, after 0.0000
10354 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
10355 Range of M.O.s used for correlation: 1 664
10356 NBasis= 664 NAE= 130 NBE= 130 NFC= 0 NFV= 0
10357 NROrb= 664 NOA= 130 NOB= 130 NVA= 534 NVB= 534
10358
10359 **** Warning!!: The largest alpha MO coefficient is 0.65898867D+02
10360
10361
10362 **** Warning!!: The largest beta MO coefficient is 0.65898867D+02
10363
10364 Symmetrizing basis deriv contribution to polar:
10365 IMax=3 JMax=2 DiffMx= 0.00D+00
10366 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
10367 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
10368 -------------------------------------------------------------------
10369 Center Atomic Forces (Hartrees/Bohr)
10370 Number Number X Y Z
10371 -------------------------------------------------------------------
10372 1 6 0.000550920 0.000466000 0.000039748
10373 2 6 0.000413342 0.000593946 0.000268639
10374 3 6 0.000893858 0.000007575 0.000822314
10375 4 19 -0.000500041 0.000338332 -0.000305253
10376 5 6 -0.000270912 -0.000386790 -0.000198982
10377 6 14 -0.000511815 -0.001014611 -0.000447419
10378 7 6 -0.001445429 -0.000643937 0.000008796
10379 8 8 0.000524933 -0.000668021 -0.000279489
10380 9 1 -0.000065464 -0.000101712 -0.000028098
10381 10 1 -0.000020073 0.000023554 -0.000000067
10382 11 1 -0.000021880 -0.000020904 -0.000022661
10383 12 1 -0.000023171 -0.000033154 -0.000013237
10384 13 1 -0.000015209 -0.000023200 -0.000013683
10385 14 1 -0.000112849 -0.000048977 -0.000049264
10386 15 1 -0.000093925 -0.000012285 0.000081698
10387 16 1 -0.000176535 -0.000065663 -0.000011337
10388 17 1 0.000055737 0.000073840 0.000009969
10389 18 1 -0.000012366 -0.000017380 0.000066477
10390 19 1 -0.000121994 -0.000035334 -0.000277678
10391 20 6 0.000720023 0.000075626 0.000141263
10392 21 1 0.000084547 -0.000007159 0.000008377
10393 22 1 0.000019826 0.000034139 0.000019646
10394 23 1 0.000079472 0.000027973 0.000025673
10395 24 8 -0.000081500 0.000044742 -0.000074897
10396 25 8 -0.000038858 -0.000019708 0.000017020
10397 26 8 -0.000039508 -0.000040811 0.000051069
10398 27 8 -0.000188375 0.000104804 -0.000004578
10399 28 8 -0.000111717 0.000105405 0.000018771
10400 29 8 -0.000020626 0.000306117 -0.000079292
10401 30 6 -0.000011182 -0.000075990 0.000064358
10402 31 1 -0.000005049 -0.000007817 0.000007503
10403 32 1 0.000003251 -0.000008947 0.000006087
10404 33 6 0.000011516 -0.000041408 0.000031694
10405 34 1 0.000003609 -0.000001714 0.000000980
10406 35 1 0.000002367 -0.000004438 0.000003559
10407 36 6 -0.000009063 -0.000008810 -0.000013696
10408 37 1 0.000000978 -0.000001620 0.000000314
10409 38 1 0.000000961 -0.000000062 -0.000002764
10410 39 6 -0.000031417 0.000007942 -0.000023230
10411 40 1 -0.000000932 -0.000000646 -0.000002974
10412 41 1 -0.000002713 0.000001041 0.000000467
10413 42 6 0.000021964 -0.000042547 0.000030607
10414 43 1 0.000009634 0.000001907 0.000009673
10415 44 1 0.000000590 -0.000013561 0.000001796
10416 45 6 -0.000034800 -0.000000872 -0.000019935
10417 46 1 -0.000013971 -0.000004019 -0.000006993
10418 47 1 0.000004969 -0.000006910 0.000004254
10419 48 6 -0.000050560 0.000039957 -0.000014833
10420 49 1 0.000003138 -0.000005669 -0.000005513
10421 50 1 -0.000011832 0.000000696 0.000006346
10422 51 6 -0.000051712 0.000039887 -0.000012574
10423 52 1 -0.000003973 0.000000008 0.000000129
10424 53 1 -0.000001385 0.000004475 -0.000003451
10425 54 6 -0.000121057 0.000122173 0.000036084
10426 55 1 -0.000009068 0.000009142 0.000008225
10427 56 1 -0.000010809 0.000013048 0.000000286
10428 57 6 -0.000103848 0.000096358 0.000010343
10429 58 1 -0.000006170 0.000008018 0.000001561
10430 59 1 -0.000005800 0.000006291 -0.000000780
10431 60 6 -0.000063493 0.000010361 0.000023407
10432 61 1 -0.000006049 -0.000001678 0.000003891
10433 62 1 0.000001096 0.000002666 -0.000000981
10434 63 6 -0.000053993 -0.000049585 0.000063655
10435 64 1 -0.000000393 -0.000007335 0.000005913
10436 65 1 -0.000007702 -0.000005226 0.000007784
10437 66 8 0.000668881 0.000663312 -0.000170548
10438 67 8 0.000327525 0.000362646 0.000260535
10439 68 6 0.000081045 -0.000113096 -0.000064288
10440 69 1 -0.000006701 -0.000026639 0.000007047
10441 70 1 0.000010778 -0.000013672 -0.000032282
10442 71 1 0.000000958 -0.000010076 0.000004822
10443 -------------------------------------------------------------------
10444 Cartesian Forces: Max 0.001445429 RMS 0.000221013
10445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
10446 Error in corrector energy = -0.0000014299
10447 Magnitude of corrector gradient = 0.0031306983
10448 Magnitude of analytic gradient = 0.0032255768
10449 Magnitude of difference = 0.0008006431
10450 Angle between gradients (degrees)= 14.3716
10451 Pt 30 Step number 2 out of a maximum of 20
10452 Modified Bulirsch-Stoer Extrapolation Cycles:
10453 EPS = 0.000010000000000
10454 PEZero: N= 2 I= 1 D= 7.16D-04 Err= 2.34D-05
10455 PEZero: N= 3 I= 2 D= 7.16D-04 Err= 1.57D-05
10456 PEZero: N= 3 I= 1 D= 1.43D-03 Err= 1.00D-07
10457 Maximum DWI energy std dev = 0.000000721 at pt 27
10458 Maximum DWI gradient std dev = 0.129961974 at pt 29
10459 CORRECTOR INTEGRATION CONVERGENCE:
10460 Recorrection delta-x convergence threshold: 0.010000
10461 Delta-x Convergence Met
10462 Point Number: 30 Path Number: 1
10463 CHANGE IN THE REACTION COORDINATE = 0.13739
10464 NET REACTION COORDINATE UP TO THIS POINT = 4.11929
10465 # OF POINTS ALONG THE PATH = 30
10466 # OF STEPS = 2
10467
10468 Maximum number of steps reached.
10469 Calculation of FORWARD path complete.
10470 Reaction path calculation complete.
10471
10472 Energies reported relative to the TS energy of -2315.294655
10473 --------------------------------------------------------------------------
10474 Summary of reaction path following
10475 --------------------------------------------------------------------------
10476 Energy RxCoord
10477 1 0.00000 0.00000
10478 2 -0.00008 0.13689
10479 3 -0.00024 0.27369
10480 4 -0.00042 0.41076
10481 5 -0.00062 0.54802
10482 6 -0.00082 0.68541
10483 7 -0.00102 0.82282
10484 8 -0.00122 0.96026
10485 9 -0.00141 1.09765
10486 10 -0.00161 1.23497
10487 11 -0.00180 1.37233
10488 12 -0.00198 1.50959
10489 13 -0.00217 1.64693
10490 14 -0.00235 1.78426
10491 15 -0.00252 1.92162
10492 16 -0.00269 2.05902
10493 17 -0.00286 2.19641
10494 18 -0.00302 2.33379
10495 19 -0.00318 2.47118
10496 20 -0.00334 2.60844
10497 21 -0.00349 2.74578
10498 22 -0.00364 2.88308
10499 23 -0.00379 3.02043
10500 24 -0.00393 3.15779
10501 25 -0.00407 3.29517
10502 26 -0.00421 3.43258
10503 27 -0.00434 3.56985
10504 28 -0.00447 3.70719
10505 29 -0.00460 3.84453
10506 30 -0.00472 3.98190
10507 31 -0.00484 4.11929
10508 --------------------------------------------------------------------------
10509
10510 Total number of points: 30
10511 Total number of gradient calculations: 40
10512 Total number of Hessian calculations: 0
10513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
10514 Symmetry turned off by external request.
10515 Stoichiometry C19H41KO9Si
10516 Framework group C1[X(C19H41KO9Si)]
10517 Deg. of freedom 207
10518 Full point group C1 NOp 1
10519 Input orientation:
10520 ---------------------------------------------------------------------
10521 Center Atomic Atomic Coordinates (Angstroms)
10522 Number Number Type X Y Z
10523 ---------------------------------------------------------------------
10524 1 6 0 2.071010 2.882486 -0.743399
10525 2 6 0 0.954328 2.903755 0.209448
10526 3 6 0 -0.325079 3.136113 -0.130202
10527 4 19 0 0.198458 -0.759360 0.455168
10528 5 6 0 -3.356199 1.016480 0.947441
10529 6 14 0 -3.235477 1.317514 -0.959074
10530 7 6 0 -3.226125 -0.208048 -2.138396
10531 8 8 0 -3.056501 2.948202 -1.599440
10532 9 1 0 -1.641784 1.319551 -0.917612
10533 10 1 0 -4.816221 1.483983 -1.059314
10534 11 1 0 -4.198383 0.358750 1.205595
10535 12 1 0 -2.438383 0.622213 1.402840
10536 13 1 0 -3.558361 1.988391 1.424011
10537 14 1 0 -2.388103 -0.885625 -1.944590
10538 15 1 0 -4.166708 -0.777669 -2.119557
10539 16 1 0 -3.101901 0.180679 -3.161844
10540 17 1 0 1.246218 2.765150 1.245665
10541 18 1 0 -1.101317 3.185913 0.625235
10542 19 1 0 -0.644522 3.326025 -1.144872
10543 20 6 0 -4.167039 3.748233 -1.953625
10544 21 1 0 -3.788596 4.709990 -2.326184
10545 22 1 0 -4.779430 3.289205 -2.744525
10546 23 1 0 -4.830945 3.947177 -1.098632
10547 24 8 0 2.194879 -0.221934 2.542981
10548 25 8 0 -0.451990 -0.897720 3.303725
10549 26 8 0 -1.768619 -2.665755 1.525708
10550 27 8 0 -1.030064 -2.718023 -1.182708
10551 28 8 0 1.493584 -1.826143 -1.999703
10552 29 8 0 2.915688 -0.219560 -0.167576
10553 30 6 0 -2.383963 -2.191370 2.719440
10554 31 1 0 -2.945481 -1.271294 2.515244
10555 32 1 0 -3.083474 -2.946912 3.108324
10556 33 6 0 -1.314189 -1.938810 3.753335
10557 34 1 0 -0.728470 -2.854216 3.924574
10558 35 1 0 -1.792739 -1.650408 4.701398
10559 36 6 0 0.573488 -0.613342 4.248823
10560 37 1 0 0.135454 -0.193129 5.166867
10561 38 1 0 1.105718 -1.539830 4.510364
10562 39 6 0 1.544964 0.379189 3.657260
10563 40 1 0 2.282619 0.653075 4.425995
10564 41 1 0 1.021713 1.294515 3.341626
10565 42 6 0 3.293950 0.550674 2.067099
10566 43 1 0 2.963807 1.559646 1.796237
10567 44 1 0 4.061822 0.634381 2.851159
10568 45 6 0 3.894502 -0.129034 0.861070
10569 46 1 0 4.252185 -1.137054 1.119922
10570 47 1 0 4.749468 0.469406 0.515846
10571 48 6 0 3.472175 -0.647121 -1.403179
10572 49 1 0 4.209524 0.089086 -1.756307
10573 50 1 0 3.982258 -1.613247 -1.272671
10574 51 6 0 2.365661 -0.783871 -2.421330
10575 52 1 0 2.804776 -1.025470 -3.401086
10576 53 1 0 1.806534 0.158167 -2.513509
10577 54 6 0 0.455791 -2.093882 -2.935693
10578 55 1 0 -0.138191 -1.185230 -3.110357
10579 56 1 0 0.883398 -2.421454 -3.895374
10580 57 6 0 -0.423460 -3.188760 -2.378815
10581 58 1 0 0.168786 -4.092431 -2.171287
10582 59 1 0 -1.195819 -3.439830 -3.121076
10583 60 6 0 -2.004361 -3.609564 -0.657619
10584 61 1 0 -2.744432 -3.858720 -1.432652
10585 62 1 0 -1.520976 -4.539977 -0.323985
10586 63 6 0 -2.714518 -2.938901 0.495044
10587 64 1 0 -3.497915 -3.614410 0.870238
10588 65 1 0 -3.187713 -2.005145 0.163438
10589 66 8 0 3.251867 2.932335 -0.417271
10590 67 8 0 1.675988 2.817062 -2.036253
10591 68 6 0 2.713171 2.932329 -3.025116
10592 69 1 0 2.206633 2.848069 -3.986334
10593 70 1 0 3.213487 3.900569 -2.939000
10594 71 1 0 3.449015 2.133334 -2.908209
10595 ---------------------------------------------------------------------
10596 Rotational constants (GHZ): 0.1233432 0.1128152 0.0947936
10597
10598 This type of calculation cannot be archived.
10599
10600
10601 LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM
10602 IS ONE THAT HAS
10603 ONLY UNOBSERVED
10604 BUGS.
10605 Job cpu time: 1 days 23 hours 53 minutes 6.2 seconds.
10606 Elapsed time: 0 days 6 hours 0 minutes 19.8 seconds.
10607 File lengths (MBytes): RWF= 1092 Int= 0 D2E= 0 Chk= 70 Scr= 1
10608 Normal termination of Gaussian 16 at Fri Jul 18 19:35:00 2025.
10609
10610 Wall Time = 21628.74 seconds (6:00:28)
10611 Number of CPU = 797%