Ticket #18739: idea_rct+THF_opt2.out

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2Running Job 1 of 1 idea_rct+THF_opt2.inp
3qchem idea_rct+THF_opt2.inp_1080448.0 /home/exouser/scratch/qchem1080448/ 1
4/home/exouser/opt/qchem/5.4.0/exe/qcprog.exe_s idea_rct+THF_opt2.inp_1080448.0 /home/exouser/scratch/qchem1080448/
5 Welcome to Q-Chem
6 A Quantum Leap Into The Future Of Chemistry
7
8
9 Q-Chem 6.2, Q-Chem, Inc., Pleasanton, CA (2024)
10
11 E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao,
12 N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons,
13 A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson,
14 I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu,
15 S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn,
16 M. L. Vidal, Zhi-Qiang You, Ying Zhu, Huseyin Aksu, B. Alam,
17 B. Albrecht, A. Aldossary, E. Alguire, J. H. Andersen,
18 J. E. Arias-Martinez, V. Athavale, D. Barton, K. Begam, A. Behn,
19 N. Bellonzi, Y. A. Bernard, E. J. Berquist, H. Burton, A. Carreras,
20 K. Carter-Fenk, Mathew Chow, Romit Chakraborty, Chandrima Chakravarty,
21 Junhan Chen, A. D. Chien, K. D. Closser, V. Cofer-Shabica, L. Cunha,
22 S. Dasgupta, Jia Deng, Joseph Dickinson, M. de Wergifosse,
23 M. Diedenhofen, Hainam Do, Wenjie Dou, S. Ehlert, Po-Tung Fang,
24 S. Fatehi, Qingguo Feng, Jonathan Fetherolf, T. Friedhoff,
25 Thomas Froitzheim, Sarai Folkestad, B. Ganoe, J. Gayvert, Qinghui Ge,
26 G. Gidofalvi, M. Gimferrer, M. Goldey, Montgomery Gray, J. Gomes,
27 C. Gonzalez-Espinoza, S. Gulania, A. Gunina, J. A. Gyamfi,
28 M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst,
29 M. Hernandez Vera, M. Hodecker, Z. C. Holden, S. Houck, Xunkun Huang,
30 Kerwin Hui, B. C. Huynh, K. Ikeda, M. Ivanov, Nayanthara K. Jayadev,
31 Hyunjun Ji, Zuxin Jin, Hanjie Jiang, Subrata Jana, B. Kaduk,
32 S. Kaehler, R. Kang, K. Khistyaev, Jaehoon Kim, Yongbin Kim,
33 P. Klunzinger, Z. Koczor-Benda, Joong Hoon Koh, D. Kosenkov,
34 Saikiran Kotaru, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue,
35 A. Kunitsa, T. Kus, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola,
36 Rain Li, Shaozhi Li, Tao E. Li, Yi-Pei Li, Jiashu Liang, M. Liebenthal,
37 Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu, Xiao Liu,
38 M. Loipersberger, A. Luenser, C. Malbon, Aniket Mandal, Manisha,
39 A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao,
40 A. V. Marenich, T. Markovich, S. Mason, F. Matz, S. A. Maurer,
41 Samuel May, Alexandra McIsaac, P. F. McLaughlin, M. F. S. J. Menger,
42 J.-M. Mewes, S. A. Mewes, P. Morgante, Mohammad Mostafanejad,
43 Madhubani Mukherjee, J. W. Mullinax, Quyen Nguyen, Avik Kumar Ojha,
44 K. J. Oosterbaan, Eno Paenurk, Xiaoliang Pan, G. Paran, V. Parravicini,
45 Alexander C. Paul, Suranjan K. Paul, F. Pavosevic, Zheng Pei, S. Prager,
46 E. I. Proynov, E. Ramos, B. Rana, A. E. Rask, A. Rettig, R. M. Richard,
47 F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider,
48 P. E. Schneider, Tim K. Schramm, N. Sergueev, S. M. Sharada,
49 Hengyuan Shen, W. Skomorowski, D. W. Small, C. J. Stein,
50 Alistair J. Sterling, Yingli Su, Yu-Chuan Su, E. J. Sundstrom,
51 J. Talbot, Zhen Tao, J. Thirman, Hung-Yi Tsai, T. Tsuchimochi,
52 N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, Rahel Weiss,
53 J. Wenzel, Jonathan Wong, J. Witte, H. Wu, Yanze Wu, A. Yamada,
54 Chou-Hsun Yang, Kun Yao, S. Yeganeh, S. R. Yost, Qi Yu, A. Zech,
55 F. Zeller, Chongxiao Zhao, Igor Ying Zhang, Xing Zhang, Yu Zhang,
56 D. Zuev, A. Aspuru-Guzik, A. T. Bell, N. A. Besley, K. B. Bravaya,
57 B. R. Brooks, D. Casanova, Jeng-Da Chai, Hsing-Ta Chen, S. Coriani,
58 C. J. Cramer, A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw,
59 B. D. Dunietz, T. R. Furlani, W. A. Goddard III, S. Grimme,
60 S. Hammes-Schiffer, T. Head-Gordon, W. J. Hehre, Chao-Ping Hsu,
61 T.-C. Jagau, Yousung Jung, A. Klamt, Jing Kong, D. S. Lambrecht,
62 Xiangyuan Li, WanZhen Liang, N. J. Mayhall, C. W. McCurdy, J. B. Neaton,
63 T. Neudecker, C. Ochsenfeld, J. A. Parkhill, R. Peverati,
64 V. A. Rassolov, Haisheng Ren, Yihan Shao, L. V. Slipchenko,
65 R. P. Steele, J. E. Subotnik, A. J. W. Thom, A. Tkatchenko,
66 D. G. Truhlar, T. Van Voorhis, Fan Wang, T. A. Wesolowski, K. B. Whaley,
67 H. L. Woodcock III, P. M. Zimmerman, S. Faraji, P. M. W. Gill,
68 M. Head-Gordon, J. M. Herbert, A. I. Krylov
69
70 Contributors to earlier versions of Q-Chem not listed above:
71 R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran,
72 K. Brandhorst, S. T. Brown, E. F. C. Byrd, Arup K. Chakraborty,
73 G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng,
74 Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
75 R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande,
76 L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya,
77 J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr,
78 A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil,
79 C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath,
80 W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko,
81 Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan,
82 L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill,
83 D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson,
84 T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee,
85 J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III,
86 M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill,
87 A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte,
88 V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson,
89 C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao
90
91 Please cite Q-Chem as follows:
92 "Software for the frontiers of quantum chemistry:
93 An overview of developments in the Q-Chem 5 package"
94 J. Chem. Phys. 155, 084801 (2021)
95 https://doi.org/10.1063/5.0055522 (open access)
96
97 Q-Chem 6.2.0 for Intel X86 EM64T Linux
98
99 Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour).
100 http://arma.sourceforge.net/
101
102 Q-Chem begins on Sun Sep 7 18:27:31 2025
103
104 Host:
1050
106
107 Scratch files written to /home/exouser/scratch/qchem1080448//
108 May224 |scratch|qcdevops|jenkins|workspace|build_RNUM -1
109 Processing $rem in /home/exouser/opt/qchem/5.4.0/config/preferences:
110 Processing $rem in /home/exouser/.qchemrc:
111
112 Checking the input file for inconsistencies... ...done.
113
114--------------------------------------------------------------
115User input:
116--------------------------------------------------------------
117$rem
118BASIS = def2-TZVP
119! GUI = 2
120JOB_TYPE = opt
121METHOD = WB97X-D
122SCF_CONVERGENCE = 8
123! SCF_MAX_CYCLES = 250
124GEOM_OPT_MAX_CYCLES = 250
125! GEOM_OPT_DMAX = 10
126! GEOM_OPT_DRIVER = optimize
127! CPSCF_NSEG = 3
128GEOM_OPT_TOL_GRADIENT 50
129XC_GRID = 000099000590
130MEM_TOTAL = 50000
131$end
132
133$molecule
1340 1
135Br 0.0000000 0.0000000 0.0000000
136Mg 2.4365980 0.0000000 0.0000000
137O 2.9869120 0.0000000 1.9700045
138C 2.2263699 0.6677263 2.9973964
139H 1.3408494 1.0899094 2.5264024
140H 1.9209279 -0.0747726 3.7401104
141C 4.3916458 0.0291742 2.3037245
142H 4.7221006 -0.9945492 2.4825610
143H 4.9208484 0.4339805 1.4403920
144C 3.1921445 1.6848434 3.5630579
145H 2.9116694 2.0071618 4.5645859
146H 3.2350565 2.5584420 2.9129993
147C 4.5200279 0.9265827 3.5338905
148H 5.3742277 1.5957559 3.4495303
149H 4.6407872 0.3241599 4.4354691
150O 2.9891754 -1.9490533 -0.4201372
151C 3.4729537 -2.2328757 -1.7437206
152H 3.9296117 -1.3259361 -2.1324642
153H 4.2244700 -3.0250953 -1.6705845
154C 2.0798992 -3.0186458 -0.0997913
155H 1.4084005 -2.6593434 0.6770224
156H 2.6710638 -3.8562193 0.2795704
157C 2.2319133 -2.6787643 -2.4987830
158H 2.4777631 -3.3416139 -3.3266228
159H 1.7222429 -1.8030611 -2.9006666
160C 1.3710960 -3.3608550 -1.4144544
161H 0.3593949 -2.9603421 -1.4162858
162H 1.3156914 -4.4398130 -1.5528366
163C 3.8076462 1.8881006 -0.8358722
164H 4.8636870 1.6053704 -0.8092893
165C 3.0263969 1.7075941 -2.1110136
166H 1.9938520 1.9607755 -1.9451848
167C 3.4340592 1.3021072 -3.3551185
168H 3.7173132 2.9397443 -0.4930781
169C 2.4453151 1.1985828 -4.4958433
170C 1.0526961 1.4365750 -4.3629050
171H 0.5884710 1.7061008 -3.4300168
172C 0.1969747 1.3253641 -5.4637397
173H -0.8629827 1.5103096 -5.3441820
174C 0.6998946 0.9778117 -6.7153897
175H 0.0330947 0.8946185 -7.5640006
176C 2.0621980 0.7372115 -6.8722872
177H 2.4530730 0.4673253 -7.8450962
178C 2.9258311 0.8438997 -5.7789738
179H 3.9761754 0.6492200 -5.9509381
180O 4.7202432 0.9709996 -3.6888844
181C 5.8814654 0.9346725 -2.9534620
182H 6.7095059 0.6189167 -3.6202201
183H 6.1299348 1.9474950 -2.5733126
184H 5.8051395 0.1768950 -2.1465905
185$end
186--------------------------------------------------------------
187 ----------------------------------------------------------------
188 Standard Nuclear Orientation (Angstroms)
189 I Atom X Y Z
190 ----------------------------------------------------------------
191 1 Br -1.0481309875 -2.1838668403 -1.2095196161
192 2 Mg -1.2787565002 -0.0521383654 -0.0521279815
193 3 O -3.2859520921 0.3397482565 -0.0153317863
194 4 C -4.1814068690 -0.0503678226 -1.0763628891
195 5 H -3.5971658344 -0.6000983172 -1.8116718519
196 6 H -4.9476204795 -0.7093970400 -0.6582472218
197 7 C -3.7478275933 1.5676147885 0.5884165240
198 8 H -4.0365931645 1.3549493518 1.6182613304
199 9 H -2.9094771921 2.2650554419 0.5849992601
200 10 C -4.7547148671 1.2593053448 -1.5696121564
201 11 H -5.6969334607 1.1238091834 -2.0982695877
202 12 H -4.0453620076 1.7476563672 -2.2373875204
203 13 C -4.9107108105 2.0567335375 -0.2739046688
204 14 H -4.8555434073 3.1305677703 -0.4424374891
205 15 H -5.8639810641 1.8309007556 0.2063196417
206 16 O -1.0664158385 -0.4894359701 1.9589284733
207 17 C 0.1791885619 -0.1428681164 2.5872834809
208 18 H 0.5926466636 0.7116563309 2.0571533830
209 19 H -0.0264376712 0.1292820167 3.6271823655
210 20 C -1.3818641116 -1.8152683580 2.4237872540
211 21 H -2.0611667016 -2.2648118416 1.7027415614
212 22 H -1.8797673793 -1.7191997040 3.3921794273
213 23 C 1.0111606595 -1.4093060454 2.4729394973
214 24 H 1.7576693360 -1.4762050776 3.2624835216
215 25 H 1.5266818705 -1.4146668727 1.5125543757
216 26 C -0.0367968876 -2.5406248950 2.5355917107
217 27 H 0.0920787406 -3.2325293164 1.7057649836
218 28 H 0.0214628142 -3.1030816949 3.4665148140
219 29 C -0.4314210442 2.0958152146 -0.9530704993
220 30 H -0.5798531147 2.8821812447 -0.2077775536
221 31 C 0.8939174052 1.3832536130 -1.0212805709
222 32 H 0.8468595945 0.5944466281 -1.7515668749
223 33 C 2.0583406831 1.6009485282 -0.3319819906
224 34 H -0.6808874048 2.5083040812 -1.9526913211
225 35 C 3.2759345778 0.7378634386 -0.5812499221
226 36 C 3.2944127674 -0.3717936400 -1.4655690288
227 37 H 2.4335812729 -0.6903846596 -2.0276174203
228 38 C 4.4592268185 -1.1240201211 -1.6494917377
229 39 H 4.4553522212 -1.9676094183 -2.3279831942
230 40 C 5.6266495125 -0.7947071029 -0.9646370024
231 41 H 6.5254550258 -1.3796079513 -1.1120253382
232 42 C 5.6346149281 0.2882592782 -0.0897106026
233 43 H 6.5419798231 0.5443191548 0.4423621969
234 44 C 4.4761630090 1.0455686580 0.1027740678
235 45 H 4.5321970878 1.8784366057 0.7911680089
236 46 O 2.2419687106 2.5817185332 0.6059263980
237 47 C 1.3993579603 3.5466924952 1.1053612171
238 48 H 1.9580235241 4.1491854274 1.8502197360
239 49 H 1.0777170468 4.2351743298 0.2962877274
240 50 H 0.5465919876 3.0778276726 1.6383246062
241 ----------------------------------------------------------------
242 Molecular Point Group C1 NOp = 1
243 Largest Abelian Subgroup C1 NOp = 1
244 Nuclear Repulsion Energy = 2637.83901510 hartrees
245 There are 103 alpha and 103 beta electrons
246 Requested basis set is def2-TZVP
247 There are 367 shells and 893 basis functions
248
249 Total QAlloc Memory Limit 50000 MB
250 Mega-Array Size 188 MB
251 MEM_STATIC part 192 MB
252
253 -----------------------------------------------------------------------
254 STARTING GEOMETRY OPTIMIZER USING LIBOPT3
255 by Peter F. McLaughlin, Yu Zhang, Evgeny Epifanovsky
256 -----------------------------------------------------------------------
257
258 Initial Energy and Gradient Calculation
259 -- Checking Topology for Ill-Behaving Coordinates --
260
261 -------------------------------------------
262 Coordinate | Removed | Additions
263 -------------------------------------------
264 Bonds 0 0
265 Angles 0 0
266 Torsions 0 0
267 Co-Linear Type5s 0 0
268 Co-Linear Type6s 0 0
269 -------------------------------------------
270 Done Checking Topology
271 ----------------------------------------------------------------
272 Standard Nuclear Orientation (Angstroms)
273 I Atom X Y Z
274 ----------------------------------------------------------------
275 1 Br -1.0481309875 -2.1838668403 -1.2095196161
276 2 Mg -1.2787565002 -0.0521383654 -0.0521279815
277 3 O -3.2859520921 0.3397482565 -0.0153317863
278 4 C -4.1814068690 -0.0503678226 -1.0763628891
279 5 H -3.5971658344 -0.6000983172 -1.8116718519
280 6 H -4.9476204795 -0.7093970400 -0.6582472218
281 7 C -3.7478275933 1.5676147885 0.5884165240
282 8 H -4.0365931645 1.3549493518 1.6182613304
283 9 H -2.9094771921 2.2650554419 0.5849992601
284 10 C -4.7547148671 1.2593053448 -1.5696121564
285 11 H -5.6969334607 1.1238091834 -2.0982695877
286 12 H -4.0453620076 1.7476563672 -2.2373875204
287 13 C -4.9107108105 2.0567335375 -0.2739046688
288 14 H -4.8555434073 3.1305677703 -0.4424374891
289 15 H -5.8639810641 1.8309007556 0.2063196417
290 16 O -1.0664158385 -0.4894359701 1.9589284733
291 17 C 0.1791885619 -0.1428681164 2.5872834809
292 18 H 0.5926466636 0.7116563309 2.0571533830
293 19 H -0.0264376712 0.1292820167 3.6271823655
294 20 C -1.3818641116 -1.8152683580 2.4237872540
295 21 H -2.0611667016 -2.2648118416 1.7027415614
296 22 H -1.8797673793 -1.7191997040 3.3921794273
297 23 C 1.0111606595 -1.4093060454 2.4729394973
298 24 H 1.7576693360 -1.4762050776 3.2624835216
299 25 H 1.5266818705 -1.4146668727 1.5125543757
300 26 C -0.0367968876 -2.5406248950 2.5355917107
301 27 H 0.0920787406 -3.2325293164 1.7057649836
302 28 H 0.0214628142 -3.1030816949 3.4665148140
303 29 C -0.4314210442 2.0958152146 -0.9530704993
304 30 H -0.5798531147 2.8821812447 -0.2077775536
305 31 C 0.8939174052 1.3832536130 -1.0212805709
306 32 H 0.8468595945 0.5944466281 -1.7515668749
307 33 C 2.0583406831 1.6009485282 -0.3319819906
308 34 H -0.6808874048 2.5083040812 -1.9526913211
309 35 C 3.2759345778 0.7378634386 -0.5812499221
310 36 C 3.2944127674 -0.3717936400 -1.4655690288
311 37 H 2.4335812729 -0.6903846596 -2.0276174203
312 38 C 4.4592268185 -1.1240201211 -1.6494917377
313 39 H 4.4553522212 -1.9676094183 -2.3279831942
314 40 C 5.6266495125 -0.7947071029 -0.9646370024
315 41 H 6.5254550258 -1.3796079513 -1.1120253382
316 42 C 5.6346149281 0.2882592782 -0.0897106026
317 43 H 6.5419798231 0.5443191548 0.4423621969
318 44 C 4.4761630090 1.0455686580 0.1027740678
319 45 H 4.5321970878 1.8784366057 0.7911680089
320 46 O 2.2419687106 2.5817185332 0.6059263980
321 47 C 1.3993579603 3.5466924952 1.1053612171
322 48 H 1.9580235241 4.1491854274 1.8502197360
323 49 H 1.0777170468 4.2351743298 0.2962877274
324 50 H 0.5465919876 3.0778276726 1.6383246062
325 ----------------------------------------------------------------
326 Molecular Point Group C1 NOp = 1
327 Largest Abelian Subgroup C1 NOp = 1
328 Nuclear Repulsion Energy = 2637.83901510 hartrees
329 There are 103 alpha and 103 beta electrons
330 Requested basis set is def2-TZVP
331 There are 367 shells and 893 basis functions
332 A cutoff of 1.0D-12 yielded 43014 shell pairs
333 There are 240844 function pairs ( 300338 Cartesian)
334 Smallest overlap matrix eigenvalue = 8.53E-06
335
336 Scale SEOQF with 1.000000e-02/1.000000e-01/1.000000e-01
337
338 Standard Electronic Orientation quadrupole field applied
339 Nucleus-field energy = 0.0000000062 hartrees
340 Guess from superposition of atomic densities
341 Warning: Energy on first SCF cycle will be non-variational
342 SAD guess density has 206.000001 electrons
343
344 -----------------------------------------------------------------------
345 General SCF calculation program by
346 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
347 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
348 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
349 Bang C. Huynh
350 -----------------------------------------------------------------------
351 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
352 Correlation: 1.0000 wB97X-D
353 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
354 Dispersion: Grimme D
355 using 16 threads for integral computing
356 -------------------------------------------------------
357 OpenMP Integral computing Module
358 Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
359 -------------------------------------------------------
360 A restricted SCF calculation will be
361 performed using DIIS
362 SCF converges when DIIS error is below 1.0e-08
363 ---------------------------------------
364 Cycle Energy DIIS error
365 ---------------------------------------
366 1 -3708.2731814232 1.85e-02
367 2 -3701.9969209739 1.53e-03
368 3 -3702.0946464254 1.29e-03
369 4 -3702.2284753566 2.28e-04
370 5 -3702.2322195162 1.02e-04
371 6 -3702.2331731189 2.51e-05
372 7 -3702.2332346057 9.58e-06
373 8 -3702.2332432738 2.75e-06
374 9 -3702.2332446434 1.05e-06
375 10 -3702.2332448157 3.95e-07
376 11 -3702.2332448502 1.24e-07
377 12 -3702.2332448541 5.13e-08
378 13 -3702.2332448550 1.79e-08
379 14 -3702.2332448553 7.00e-09 Convergence criterion met
380 ---------------------------------------
381 SCF time: CPU 8895.85s wall 573.00s
382 SCF energy = -3702.23324486
383 Total energy = -3702.23324486
384
385 --------------------------------------------------------------
386
387 Orbital Energies (a.u.)
388 --------------------------------------------------------------
389
390 Alpha MOs
391 -- Occupied --
392 -483.05101 -62.60030 -56.38939 -56.38881 -56.38878 -46.94491
393 -19.31724 -19.30493 -19.25185 -10.35989 -10.35802 -10.35679
394 -10.35335 -10.32938 -10.32052 -10.30884 -10.30438 -10.29970
395 -10.29948 -10.28916 -10.26936 -10.26871 -10.26815 -10.26468
396 -10.26454 -10.25972 -10.22399 -8.74150 -6.55681 -6.55487
397 -6.55479 -3.20241 -2.66171 -2.66109 -2.66102 -2.65944
398 -2.65944 -1.93437 -1.93371 -1.93090 -1.19715 -1.18392
399 -1.14746 -0.93603 -0.91520 -0.90687 -0.87179 -0.87070
400 -0.87048 -0.82496 -0.81227 -0.79661 -0.78921 -0.72982
401 -0.72095 -0.71808 -0.71208 -0.71092 -0.68026 -0.66034
402 -0.63841 -0.63017 -0.62733 -0.62114 -0.61375 -0.59659
403 -0.57655 -0.56303 -0.55290 -0.54973 -0.54110 -0.53929
404 -0.53745 -0.52289 -0.51755 -0.51125 -0.50644 -0.49057
405 -0.48378 -0.48056 -0.47145 -0.46312 -0.45946 -0.45377
406 -0.45275 -0.45060 -0.43915 -0.43653 -0.42816 -0.42120
407 -0.41130 -0.40800 -0.40658 -0.40137 -0.39016 -0.37395
408 -0.35955 -0.33102 -0.32829 -0.32491 -0.30992 -0.30257
409 -0.21457
410 -- Virtual --
411 0.05329 0.06861 0.07716 0.09196 0.10289 0.10606
412 0.11522 0.12430 0.12744 0.13535 0.13692 0.14179
413 0.14398 0.14626 0.15218 0.15505 0.15880 0.16399
414 0.16880 0.17175 0.17452 0.17574 0.18232 0.18491
415 0.18852 0.19075 0.19459 0.19603 0.20111 0.20392
416 0.20766 0.21165 0.22159 0.22393 0.22787 0.23077
417 0.23201 0.23857 0.24370 0.24878 0.25405 0.25811
418 0.26216 0.26659 0.26781 0.27318 0.27704 0.28080
419 0.28472 0.28914 0.29512 0.30135 0.30319 0.30461
420 0.31270 0.31669 0.31776 0.31865 0.32208 0.32550
421 0.32811 0.33367 0.33758 0.34024 0.34506 0.34861
422 0.35574 0.35981 0.36361 0.37311 0.37755 0.38138
423 0.38547 0.38962 0.40007 0.40046 0.40320 0.40774
424 0.41114 0.41357 0.41804 0.42379 0.43389 0.43570
425 0.43845 0.44418 0.44455 0.44984 0.45392 0.45575
426 0.46097 0.46230 0.46466 0.46667 0.46923 0.47683
427 0.47794 0.48107 0.48513 0.48576 0.48859 0.49215
428 0.49727 0.49820 0.50122 0.50215 0.50527 0.50915
429 0.50995 0.51407 0.51531 0.51739 0.52385 0.52561
430 0.52718 0.52869 0.53282 0.53440 0.53753 0.53938
431 0.54573 0.54893 0.55123 0.55687 0.56114 0.56455
432 0.56604 0.56758 0.57232 0.57791 0.58299 0.58481
433 0.58743 0.59271 0.59800 0.60383 0.60924 0.61060
434 0.62260 0.62980 0.63320 0.64019 0.64668 0.64814
435 0.65773 0.66314 0.67102 0.67783 0.68417 0.68731
436 0.68909 0.70145 0.70465 0.71731 0.71833 0.72479
437 0.73132 0.73928 0.74089 0.75185 0.75708 0.75960
438 0.76361 0.77124 0.77481 0.78245 0.78424 0.78973
439 0.79913 0.80188 0.80589 0.81239 0.81814 0.82532
440 0.83679 0.84302 0.84809 0.85218 0.85618 0.86170
441 0.86614 0.87129 0.87971 0.88445 0.89046 0.89657
442 0.90058 0.90359 0.91319 0.92338 0.92607 0.93418
443 0.93734 0.93836 0.94692 0.95544 0.96378 0.96898
444 0.97235 0.97991 0.98399 0.99205 0.99416 0.99872
445 1.00489 1.01095 1.01563 1.02075 1.03057 1.03269
446 1.03632 1.03953 1.05704 1.06164 1.07159 1.08010
447 1.08372 1.08862 1.09300 1.10148 1.10694 1.11220
448 1.11877 1.12704 1.13374 1.13733 1.14418 1.15036
449 1.15767 1.15875 1.16634 1.17799 1.18562 1.18803
450 1.19139 1.19811 1.20069 1.21215 1.21592 1.21690
451 1.22478 1.23368 1.24100 1.25131 1.25811 1.26675
452 1.26956 1.28480 1.29290 1.29611 1.30427 1.31278
453 1.31437 1.32339 1.33359 1.33460 1.33617 1.34136
454 1.35331 1.35951 1.37121 1.37480 1.38413 1.39202
455 1.40315 1.41018 1.42056 1.43331 1.44899 1.46207
456 1.47083 1.48414 1.50871 1.53011 1.53584 1.53897
457 1.54276 1.55352 1.56252 1.56433 1.56794 1.57473
458 1.58214 1.58600 1.59103 1.59855 1.60752 1.61386
459 1.61790 1.62110 1.62286 1.62607 1.62751 1.63159
460 1.63650 1.64040 1.64585 1.64991 1.65605 1.66158
461 1.66642 1.67680 1.67749 1.68475 1.69217 1.69427
462 1.69963 1.70780 1.70949 1.71346 1.71602 1.72408
463 1.72734 1.73939 1.74280 1.74799 1.75264 1.76043
464 1.76737 1.77203 1.77430 1.78132 1.78648 1.79734
465 1.79830 1.80065 1.80774 1.81151 1.81539 1.82275
466 1.82703 1.82913 1.83717 1.83845 1.84595 1.85455
467 1.86004 1.86707 1.86754 1.87179 1.88150 1.88527
468 1.88599 1.89382 1.90128 1.90726 1.91311 1.91539
469 1.93210 1.93579 1.94236 1.95760 1.95965 1.96389
470 1.96680 1.97612 1.98002 1.98732 1.99317 2.00960
471 2.01416 2.01836 2.02637 2.03627 2.04616 2.05354
472 2.05748 2.06840 2.07136 2.07769 2.09258 2.10342
473 2.11162 2.11649 2.11917 2.13220 2.13938 2.14369
474 2.15119 2.15250 2.16252 2.17577 2.18262 2.18478
475 2.19565 2.21450 2.21827 2.22147 2.23536 2.23989
476 2.24817 2.25422 2.25862 2.26626 2.27076 2.28629
477 2.29567 2.31593 2.31668 2.32167 2.33185 2.34548
478 2.34735 2.36052 2.36796 2.37910 2.39117 2.39754
479 2.40713 2.41920 2.43252 2.44248 2.44800 2.45609
480 2.46348 2.46811 2.47136 2.47533 2.47944 2.48133
481 2.49592 2.50335 2.51007 2.51740 2.52162 2.52572
482 2.54032 2.55339 2.55540 2.57062 2.57430 2.57611
483 2.58335 2.59384 2.59764 2.61435 2.61603 2.63075
484 2.63673 2.63822 2.64156 2.64828 2.65318 2.66112
485 2.66478 2.67569 2.68289 2.68643 2.68936 2.69425
486 2.69965 2.70011 2.70864 2.70926 2.72123 2.72223
487 2.72672 2.73269 2.73444 2.74355 2.75213 2.75964
488 2.76855 2.77130 2.77741 2.78812 2.79763 2.80461
489 2.80805 2.80970 2.81546 2.82196 2.82792 2.83242
490 2.83794 2.83846 2.85362 2.86086 2.86319 2.87603
491 2.87798 2.88241 2.88511 2.88983 2.89496 2.90501
492 2.91584 2.92419 2.93593 2.94176 2.94705 2.94780
493 2.95312 2.95707 2.96253 2.97881 2.98339 2.98494
494 2.98553 2.99250 3.00287 3.00376 3.00887 3.03168
495 3.05051 3.05994 3.06418 3.07112 3.08410 3.08721
496 3.09659 3.10065 3.10480 3.11467 3.12177 3.13023
497 3.14093 3.14651 3.15193 3.15602 3.16468 3.17708
498 3.18141 3.18401 3.18849 3.20210 3.20843 3.21415
499 3.22859 3.23432 3.23715 3.23854 3.24327 3.25537
500 3.25754 3.26126 3.26671 3.27581 3.28427 3.28832
501 3.29681 3.30428 3.30587 3.31343 3.31841 3.32513
502 3.33634 3.33805 3.34038 3.35158 3.35502 3.36081
503 3.36729 3.37052 3.37345 3.37843 3.38400 3.38891
504 3.39279 3.40157 3.40500 3.41465 3.41796 3.42129
505 3.43351 3.43533 3.44097 3.45230 3.45487 3.45888
506 3.46294 3.47098 3.48071 3.48314 3.48491 3.49804
507 3.50236 3.50960 3.51109 3.52277 3.52973 3.53190
508 3.54116 3.54830 3.54988 3.55697 3.55844 3.56750
509 3.57512 3.57596 3.59277 3.61149 3.61822 3.62585
510 3.62638 3.63086 3.63344 3.64767 3.65398 3.65741
511 3.66883 3.67875 3.68079 3.68754 3.69099 3.69975
512 3.71243 3.71938 3.73208 3.74482 3.75472 3.76258
513 3.77511 3.78884 3.80369 3.80767 3.81170 3.82276
514 3.84061 3.84811 3.85361 3.86274 3.86477 3.86744
515 3.88271 3.88762 3.89543 3.90715 3.91192 3.94437
516 3.97085 3.98896 4.01577 4.01917 4.02158 4.03071
517 4.03513 4.04655 4.05037 4.05458 4.07630 4.09520
518 4.10075 4.11098 4.13293 4.14172 4.16386 4.17371
519 4.17596 4.19567 4.19799 4.21392 4.21933 4.22539
520 4.24201 4.24672 4.25232 4.25976 4.26703 4.26838
521 4.28264 4.29405 4.30749 4.31231 4.31420 4.32579
522 4.33258 4.33645 4.35490 4.37454 4.37768 4.38686
523 4.39947 4.40157 4.40693 4.41058 4.41804 4.42693
524 4.43573 4.44171 4.46961 4.47406 4.48260 4.52992
525 4.53324 4.56586 4.57154 4.58977 4.59920 4.62234
526 4.62938 4.64322 4.65022 4.66007 4.71310 4.71582
527 4.74481 4.75282 4.76887 4.77483 4.78200 4.79716
528 4.83963 4.84806 4.87954 4.88640 4.92082 4.92532
529 4.93525 4.96679 4.98470 5.00052 5.00883 5.02464
530 5.03762 5.06973 5.16610 5.17176 5.21163 5.25224
531 5.35868 5.38564 5.39686 5.40462 5.45028 5.45745
532 5.47603 5.49180 5.50360 5.56066 5.65999 5.68797
533 5.78718 5.80881 5.81431 5.81842 5.82409 5.83829
534 5.86271 5.92874 6.10193 6.12794 6.16797 6.17814
535 6.18845 6.22134 6.51018 6.62473 6.62950 6.65973
536 6.66590 6.68251 6.72113 6.74471 6.84005 6.89796
537 6.90820 6.92661 6.93243 6.95705 7.01295 7.04349
538 7.22259 7.25083 7.30174 7.31612 7.37191 7.53915
539 7.75068 22.27377 22.38592 22.44423 22.46695 22.55988
540 22.58607 22.59880 22.60920 22.65350 22.66577 22.70110
541 22.71848 22.73865 22.83913 22.88626 22.91939 23.10746
542 23.37368 44.16726 44.24475 44.52046
543 --------------------------------------------------------------
544
545 Ground-State Mulliken Net Atomic Charges
546
547 Atom Charge (a.u.)
548 ----------------------------------------
549 1 Br -0.554231
550 2 Mg 0.763705
551 3 O -0.375793
552 4 C -0.073750
553 5 H 0.169467
554 6 H 0.113206
555 7 C -0.026113
556 8 H 0.109442
557 9 H 0.135650
558 10 C -0.171010
559 11 H 0.119246
560 12 H 0.129396
561 13 C -0.205325
562 14 H 0.120049
563 15 H 0.113362
564 16 O -0.392030
565 17 C -0.081433
566 18 H 0.158478
567 19 H 0.111907
568 20 C -0.047262
569 21 H 0.170515
570 22 H 0.108463
571 23 C -0.195981
572 24 H 0.120087
573 25 H 0.168176
574 26 C -0.197143
575 27 H 0.141939
576 28 H 0.112336
577 29 C -0.675941
578 30 H 0.099012
579 31 C -0.152714
580 32 H 0.168735
581 33 C 0.120535
582 34 H 0.110192
583 35 C 0.183174
584 36 C -0.248967
585 37 H 0.129758
586 38 C -0.102742
587 39 H 0.114708
588 40 C -0.147865
589 41 H 0.108825
590 42 C -0.089188
591 43 H 0.108599
592 44 C -0.230546
593 45 H 0.126819
594 46 O -0.316867
595 47 C -0.193615
596 48 H 0.123807
597 49 H 0.135583
598 50 H 0.083343
599 ----------------------------------------
600 Sum of atomic charges = 0.000000
601
602 -----------------------------------------------------------------
603 Cartesian Multipole Moments
604 -----------------------------------------------------------------
605 Charge (ESU x 10^10)
606 0.0000
607 Dipole Moment (Debye)
608 X -6.5352 Y 1.4363 Z 6.1566
609 Tot 9.0926
610 Quadrupole Moments (Debye-Ang)
611 XX -139.5927 XY -11.6297 YY -159.9259
612 XZ 2.9017 YZ -3.2482 ZZ -147.8801
613 Octopole Moments (Debye-Ang^2)
614 XXX -202.0761 XXY -12.9047 XYY -25.9813
615 YYY -32.1121 XXZ -4.2224 XYZ 25.6591
616 YYZ 28.6584 XZZ -36.0773 YZZ -32.2627
617 ZZZ 23.4236
618 Hexadecapole Moments (Debye-Ang^3)
619 XXXX -8164.4161 XXXY -125.9712 XXYY -1927.6683
620 XYYY 39.3352 YYYY -2853.7157 XXXZ 225.4743
621 XXYZ 87.9125 XYYZ 2.0392 YYYZ 79.4692
622 XXZZ -1813.1629 XYZZ 0.2939 YYZZ -800.1402
623 XZZZ 70.6559 YZZZ 42.8864 ZZZZ -1981.3679
624 -----------------------------------------------------------------
625 Calculating analytic gradient of the SCF energy
626 Gradient of SCF Energy
627 1 2 3 4 5 6
628 1 -0.0009927 -0.0042288 0.0049668 -0.0021022 0.0001110 0.0002485
629 2 -0.0002103 -0.0240232 0.0011660 -0.0001768 0.0003395 -0.0002038
630 3 -0.0010838 0.0173556 -0.0024213 -0.0012812 -0.0001492 0.0003952
631 7 8 9 10 11 12
632 1 -0.0005599 0.0004891 -0.0009442 0.0010832 -0.0000087 -0.0006942
633 2 0.0006859 -0.0000023 0.0005425 -0.0000201 -0.0001550 0.0001424
634 3 0.0001666 0.0000052 0.0009041 0.0000911 0.0001352 0.0001973
635 13 14 15 16 17 18
636 1 -0.0000944 0.0008816 0.0000319 -0.0004234 -0.0008636 -0.0014918
637 2 -0.0001824 -0.0000669 -0.0002233 -0.0030233 0.0005915 -0.0013780
638 3 -0.0002019 -0.0006081 0.0005225 0.0021265 -0.0006367 0.0004702
639 19 20 21 22 23 24
640 1 -0.0001765 0.0002117 -0.0000221 0.0000535 -0.0004127 -0.0000650
641 2 -0.0004071 0.0016129 -0.0001429 -0.0003659 -0.0003141 -0.0000835
642 3 0.0003956 -0.0000527 0.0000980 0.0002168 0.0003793 0.0004640
643 25 26 27 28 29 30
644 1 -0.0006696 0.0001610 -0.0001011 0.0000461 0.0020856 -0.0081067
645 2 0.0004917 -0.0002418 -0.0001729 -0.0001498 0.0255417 0.0031544
646 3 -0.0000844 0.0001455 -0.0000232 0.0000456 -0.0062225 0.0047119
647 31 32 33 34 35 36
648 1 0.0016474 -0.0114229 0.0251006 0.0054149 -0.0017064 -0.0132957
649 2 -0.0317884 0.0036941 0.0192282 0.0113872 -0.0093087 -0.0031613
650 3 -0.0206039 0.0047747 0.0230791 -0.0095955 -0.0121904 -0.0076784
651 37 38 39 40 41 42
652 1 0.0064117 0.0041908 0.0015221 0.0014046 -0.0003215 0.0111350
653 2 -0.0029060 -0.0127632 -0.0003437 -0.0026264 0.0003373 0.0026536
654 3 -0.0010776 -0.0082311 0.0002278 -0.0018186 0.0000758 0.0063153
655 43 44 45 46 47 48
656 1 0.0001642 -0.0012028 0.0054233 -0.0420591 0.0159029 0.0009471
657 2 -0.0006743 0.0094439 -0.0004358 0.0200481 -0.0119597 0.0090814
658 3 -0.0004169 0.0071314 0.0015418 -0.0035046 0.0023051 0.0078308
659 49 50
660 1 0.0039326 -0.0016012
661 2 0.0061311 -0.0087627
662 3 -0.0111611 0.0069349
663 Max gradient component = 4.206E-02
664 RMS gradient = 7.885E-03
665 Gradient time: CPU 1688.03 s wall 108.38 s
666
667 *****************************************************
668 Starting BFGS Algorithm
669 *****************************************************
670 LIBOPT3 RUN PARAMETERS
671
672 Geometry Optimization Coordinates :
673 Delocalized Natural Internal Coordinates
674
675 Step Length Selection Method :
676 Eigenvector Following Algorithm
677
678 Step Length Limiter :
679 Root-Mean-Square of Gradient
680
681 Convergence Criteria :
682 Max Gradient Component 5.00000000e-05
683 Max Displacement Component 1.20000000e-03
684 Absolute Energy Difference 1.00000000e-06
685
686 Initial Hessian :
687 Approximate Hessian - Model Internal Coordinate
688
689 Type of Verification :
690 Verify with final updated Hessian
691 *****************************************************
692
693 OPTIMIZATION CYCLE: 1
694
695 Scaling Magnitude of Eigenvalues
696 Minimum: -25.00000000 Maximum: 25.00000000
697 144 Hessian Eigenvalues to form next step
698 0.00472236 0.00499934 0.00527514 0.00687738 0.00744091
699 0.00783785 0.00980601 0.01067623 0.01403625 0.01620065
700 0.01878368 0.01895348 0.01968426 0.01969102 0.01997141
701 0.02047497 0.02112716 0.02154129 0.02231334 0.02292665
702 0.02307584 0.02320359 0.02338526 0.02630261 0.02651883
703 0.02720067 0.03010292 0.03258690 0.03285101 0.03535442
704 0.03650839 0.03771692 0.04040781 0.04662196 0.04662914
705 0.04818110 0.05066104 0.05072646 0.05143089 0.05179638
706 0.05313173 0.05633405 0.05648259 0.05809145 0.05856174
707 0.06065022 0.06096404 0.06233192 0.06356057 0.06397424
708 0.06852147 0.06861302 0.06954252 0.06996148 0.06999061
709 0.08756394 0.08773322 0.08851849 0.08920251 0.08982366
710 0.09090828 0.09716890 0.09915873 0.10267858 0.10428441
711 0.10625344 0.10747647 0.11419687 0.11454392 0.12736653
712 0.12890025 0.13030035 0.13476258 0.15999856 0.15999916
713 0.15999995 0.15999999 0.16000000 0.16000000 0.16000000
714 0.16000000 0.16142815 0.16580206 0.18734985 0.19443630
715 0.19478076 0.20264938 0.20849079 0.21351405 0.21999973
716 0.21999997 0.23458340 0.24999469 0.24999734 0.24999999
717 0.25000000 0.27080717 0.27828373 0.28087338 0.28314362
718 0.29192312 0.29782178 0.29874198 0.31037238 0.32601928
719 0.32622815 0.32648056 0.32704297 0.34307716 0.34386254
720 0.34404884 0.34454092 0.34694219 0.34750888 0.34754803
721 0.34811025 0.34839577 0.34904559 0.34944838 0.34970631
722 0.35000755 0.35019277 0.35033593 0.35060644 0.35127810
723 0.35682787 0.35684409 0.35700716 0.35755359 0.36444652
724 0.36483519 0.36803909 0.37352344 0.37569729 0.38012497
725 0.40347766 0.40887535 0.43923786 0.45592453 0.45948229
726 0.46719881 0.50029244 0.50871191 0.51088900
727
728 Minimum Search taking a RFO step
729 Searching for Lambda that minimizes along all modes
730 Value of Lambda -0.03059592
731 Norm of Stepsize 0.47769663
732 RMS of Stepsize 0.03980805
733
734 Performing Iterative Coordinate Back-Transformation
735
736 Starting from Previous Position
737
738 iter: 0 rms: 1.5191252244e-01 maxdev: 3.5864257296e-01
739 iter: 1 rms: 5.8941002782e-03 maxdev: 2.0038411583e-02
740 iter: 2 rms: 1.7293813493e-05 maxdev: 7.3438242003e-05
741 iter: 3 rms: 2.4176401318e-10 maxdev: 1.9451150746e-09 Success!
742
743 Finished Iterative Coordinate Back-Transformation
744 ----------------------------------------------------------------
745 Standard Nuclear Orientation (Angstroms)
746 I Atom X Y Z
747 ----------------------------------------------------------------
748 1 Br -0.9900338382 -2.1316997819 -1.2543337276
749 2 Mg -1.2616533447 -0.0076201981 -0.0966970980
750 3 O -3.2857714781 0.3428205017 -0.0358651484
751 4 C -4.1782458008 -0.0574716897 -1.0930480238
752 5 H -3.5878247337 -0.5937446862 -1.8333630445
753 6 H -4.9321035570 -0.7316740551 -0.6770386730
754 7 C -3.7644396294 1.5580102213 0.5762002396
755 8 H -4.0431366793 1.3358363161 1.6069954482
756 9 H -2.9343244291 2.2659987594 0.5664906573
757 10 C -4.7781494359 1.2445711060 -1.5770296828
758 11 H -5.7197963252 1.0957079873 -2.1032155511
759 12 H -4.0782843788 1.7475954599 -2.2450845553
760 13 C -4.9426427741 2.0318998355 -0.2754721240
761 14 H -4.9107478062 3.1078582105 -0.4356109751
762 15 H -5.8897999779 1.7863800498 0.2063925933
763 16 O -0.9890512596 -0.4316989166 1.8967237816
764 17 C 0.2773129821 -0.0585641359 2.4735340498
765 18 H 0.6596807599 0.8016639581 1.9242888954
766 19 H 0.1089637190 0.2165197648 3.5188906223
767 20 C -1.2616797863 -1.7632556764 2.3735518009
768 21 H -1.9569068032 -2.2274999515 1.6774470032
769 22 H -1.7274308213 -1.6726907247 3.3581207723
770 23 C 1.1273444504 -1.3105699104 2.3302137087
771 24 H 1.9051600818 -1.3605954922 3.0896411731
772 25 H 1.6077570935 -1.3138424777 1.3514033859
773 26 C 0.1019826128 -2.4599164328 2.4370407344
774 27 H 0.2138420288 -3.1516761807 1.6048384452
775 28 H 0.2056505017 -3.0176420075 3.3666662920
776 29 C -0.4734453314 2.0438539384 -0.9242503805
777 30 H -0.6062340001 2.8225808898 -0.1815681966
778 31 C 0.8679829876 1.4068158482 -0.9925049512
779 32 H 0.8807543632 0.6208937336 -1.7379297204
780 33 C 2.0129785123 1.5791572783 -0.2975193074
781 34 H -0.7763941557 2.4201938711 -1.9041156835
782 35 C 3.1913300712 0.7180117760 -0.5064863129
783 36 C 3.1813151527 -0.3766983511 -1.3711694346
784 37 H 2.2929580562 -0.6489840819 -1.9241805941
785 38 C 4.3132313355 -1.1560292058 -1.5384336821
786 39 H 4.2778553330 -2.0002654505 -2.2149471002
787 40 C 5.4828067662 -0.8688026194 -0.8493716991
788 41 H 6.3649940034 -1.4823558600 -0.9848003279
789 42 C 5.5040035410 0.2120591910 0.0150334595
790 43 H 6.4076464271 0.4512837754 0.5617050446
791 44 C 4.3711617944 0.9939533402 0.1862898745
792 45 H 4.4071825536 1.8345653570 0.8645492391
793 46 O 2.2860572713 2.4899035183 0.6757644478
794 47 C 1.4488173566 3.4936445947 1.1440037851
795 48 H 2.0202926248 4.0129416082 1.9178884525
796 49 H 1.1860493632 4.2234503769 0.3725905685
797 50 H 0.5374307218 3.1004114962 1.6117712558
798 ----------------------------------------------------------------
799 Molecular Point Group C1 NOp = 1
800 Largest Abelian Subgroup C1 NOp = 1
801 Nuclear Repulsion Energy = 2671.77602545 hartrees
802 There are 103 alpha and 103 beta electrons
803 Applying Cartesian multipole field
804 Component Value
805 --------- -----
806 (2,0,0) 1.00000E-12
807 (0,2,0) 2.00000E-11
808 (0,0,2) -3.00000E-11
809 Nucleus-field energy = 6.2861889818e-09 hartrees
810 Requested basis set is def2-TZVP
811 There are 367 shells and 893 basis functions
812 A cutoff of 1.0D-12 yielded 43701 shell pairs
813 There are 245911 function pairs ( 307088 Cartesian)
814 Smallest overlap matrix eigenvalue = 7.50E-06
815 Guess MOs from SCF MO coefficient file
816
817 -----------------------------------------------------------------------
818 General SCF calculation program by
819 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
820 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
821 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
822 Bang C. Huynh
823 -----------------------------------------------------------------------
824 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
825 Correlation: 1.0000 wB97X-D
826 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
827 Dispersion: Grimme D
828 A restricted SCF calculation will be
829 performed using DIIS
830 SCF converges when DIIS error is below 1.0e-08
831 ---------------------------------------
832 Cycle Energy DIIS error
833 ---------------------------------------
834 1 -3702.2411609469 3.48e-04
835 2 -3702.2532889215 6.81e-05
836 3 -3702.2539209784 4.75e-05
837 4 -3702.2541501803 1.20e-05
838 5 -3702.2541681855 6.08e-06
839 6 -3702.2541720352 1.10e-06
840 7 -3702.2541722677 4.60e-07
841 8 -3702.2541723110 1.67e-07
842 9 -3702.2541723163 5.52e-08
843 10 -3702.2541723172 3.29e-08
844 11 -3702.2541723172 9.81e-09 Convergence criterion met
845 ---------------------------------------
846 SCF time: CPU 7350.60s wall 474.00s
847 SCF energy = -3702.25417232
848 Total energy = -3702.25417232
849
850 --------------------------------------------------------------
851
852 Orbital Energies (a.u.)
853 --------------------------------------------------------------
854
855 Alpha MOs
856 -- Occupied --
857 -483.04915 -62.59845 -56.38752 -56.38697 -56.38694 -46.93539
858 -19.31391 -19.30427 -19.25659 -10.35718 -10.35650 -10.35570
859 -10.35331 -10.32503 -10.31153 -10.30952 -10.30534 -10.29663
860 -10.29598 -10.27621 -10.26487 -10.26473 -10.26216 -10.26206
861 -10.25853 -10.25847 -10.22219 -8.73965 -6.55491 -6.55306
862 -6.55298 -3.19369 -2.65983 -2.65922 -2.65916 -2.65765
863 -2.65765 -1.92574 -1.92515 -1.92208 -1.19320 -1.18422
864 -1.15271 -0.94261 -0.91542 -0.90340 -0.87767 -0.87077
865 -0.86792 -0.82812 -0.81755 -0.79992 -0.78765 -0.72689
866 -0.72109 -0.72019 -0.71798 -0.70873 -0.68330 -0.66273
867 -0.63639 -0.63063 -0.62902 -0.62086 -0.61086 -0.60231
868 -0.57341 -0.56356 -0.55301 -0.55060 -0.54145 -0.53914
869 -0.53441 -0.52316 -0.51404 -0.51086 -0.50971 -0.49135
870 -0.48258 -0.47908 -0.46949 -0.46338 -0.46035 -0.45556
871 -0.45352 -0.44828 -0.44435 -0.43983 -0.42519 -0.42196
872 -0.41550 -0.40720 -0.40526 -0.40403 -0.38977 -0.38116
873 -0.35905 -0.33585 -0.32683 -0.32457 -0.31005 -0.30933
874 -0.22013
875 -- Virtual --
876 0.05650 0.07187 0.08061 0.09359 0.10520 0.10818
877 0.11698 0.12713 0.12866 0.13616 0.13904 0.14278
878 0.14653 0.14789 0.15356 0.15607 0.15966 0.16691
879 0.16972 0.17317 0.17549 0.17914 0.18279 0.18729
880 0.19104 0.19374 0.19521 0.19929 0.20072 0.20412
881 0.21166 0.21340 0.22300 0.22697 0.23062 0.23242
882 0.23519 0.23954 0.24603 0.25071 0.25774 0.26071
883 0.26428 0.26732 0.27332 0.27379 0.27733 0.28497
884 0.28575 0.28896 0.29669 0.30111 0.30587 0.30735
885 0.31683 0.31859 0.31968 0.32243 0.32718 0.32919
886 0.32974 0.33804 0.34371 0.34489 0.35288 0.35663
887 0.36161 0.36271 0.36659 0.37402 0.38053 0.38871
888 0.39102 0.39139 0.40082 0.40363 0.40585 0.41102
889 0.41533 0.41942 0.42112 0.42810 0.43682 0.43996
890 0.44114 0.44542 0.44870 0.45188 0.45385 0.45793
891 0.46453 0.46743 0.46838 0.47041 0.47637 0.47957
892 0.48155 0.48414 0.48606 0.48960 0.49272 0.49557
893 0.49713 0.50169 0.50313 0.50637 0.50944 0.51083
894 0.51219 0.51789 0.52019 0.52286 0.52599 0.52793
895 0.53023 0.53300 0.53659 0.53790 0.54109 0.54424
896 0.54922 0.55337 0.55652 0.56132 0.56626 0.56845
897 0.57206 0.57413 0.57703 0.58365 0.58955 0.59261
898 0.59706 0.60090 0.60704 0.60891 0.61248 0.61662
899 0.62934 0.63663 0.64206 0.64838 0.65117 0.65590
900 0.66255 0.67133 0.67945 0.68342 0.69164 0.69431
901 0.70087 0.71062 0.71121 0.72188 0.72680 0.72970
902 0.73739 0.74415 0.75073 0.75566 0.76395 0.76649
903 0.77113 0.77603 0.78074 0.78799 0.79380 0.80221
904 0.80439 0.80963 0.81705 0.82585 0.83079 0.83483
905 0.84213 0.84564 0.85388 0.85682 0.85878 0.86373
906 0.87485 0.87750 0.89005 0.89222 0.89642 0.90000
907 0.90869 0.91304 0.92301 0.92405 0.93344 0.94337
908 0.94485 0.94953 0.95433 0.96144 0.96753 0.97252
909 0.97925 0.98192 0.99064 0.99610 0.99959 1.00202
910 1.01336 1.01558 1.02135 1.03059 1.03259 1.03730
911 1.04564 1.05417 1.06231 1.06795 1.07398 1.08614
912 1.09255 1.09393 1.09565 1.10360 1.11455 1.12169
913 1.12374 1.13201 1.13852 1.14476 1.15252 1.15556
914 1.16189 1.16584 1.16882 1.18147 1.19047 1.19183
915 1.19832 1.20340 1.20756 1.22070 1.22312 1.22744
916 1.23061 1.24024 1.24813 1.25718 1.27256 1.27583
917 1.28244 1.28724 1.30303 1.30430 1.31276 1.31498
918 1.32047 1.32646 1.33895 1.34245 1.34680 1.35140
919 1.36062 1.36695 1.37683 1.38872 1.39136 1.40720
920 1.40848 1.41988 1.42392 1.44986 1.46371 1.47154
921 1.48828 1.50020 1.52281 1.53520 1.53978 1.54804
922 1.55452 1.56440 1.57198 1.57467 1.57825 1.58375
923 1.58716 1.59506 1.59681 1.60256 1.60987 1.61896
924 1.62378 1.62570 1.63057 1.63238 1.63584 1.63916
925 1.64169 1.64408 1.64999 1.66256 1.66526 1.66835
926 1.67069 1.67982 1.68375 1.68843 1.69620 1.70152
927 1.70790 1.71158 1.71684 1.71968 1.72350 1.73012
928 1.73726 1.74114 1.74807 1.75544 1.75974 1.76669
929 1.77156 1.78072 1.78340 1.79158 1.79468 1.80984
930 1.81493 1.81669 1.81902 1.82359 1.82931 1.83154
931 1.83606 1.84441 1.84573 1.85269 1.85318 1.86405
932 1.86812 1.87375 1.87637 1.88303 1.88855 1.89553
933 1.89684 1.90154 1.90932 1.91568 1.92757 1.93102
934 1.93570 1.94194 1.94842 1.96417 1.97126 1.97297
935 1.97987 1.98276 1.99629 2.00793 2.00917 2.00952
936 2.02579 2.03233 2.03746 2.04842 2.05572 2.06632
937 2.07176 2.07610 2.08418 2.08571 2.10380 2.11155
938 2.11647 2.11721 2.13108 2.14026 2.14870 2.15331
939 2.16545 2.16672 2.17320 2.18051 2.18984 2.19557
940 2.20342 2.21973 2.22556 2.22881 2.23878 2.24991
941 2.26234 2.27046 2.27459 2.28049 2.28194 2.30437
942 2.31229 2.32006 2.32650 2.33233 2.34169 2.34894
943 2.35134 2.36458 2.38433 2.38767 2.39340 2.40250
944 2.41436 2.42617 2.44163 2.44753 2.45027 2.46586
945 2.47232 2.47761 2.48418 2.48536 2.48803 2.50054
946 2.51063 2.51675 2.52325 2.52469 2.53291 2.53969
947 2.54931 2.55661 2.56126 2.56919 2.57638 2.58400
948 2.58945 2.60381 2.60619 2.62908 2.63185 2.64029
949 2.64223 2.64622 2.64939 2.65743 2.66444 2.66877
950 2.67147 2.68369 2.68776 2.69227 2.69796 2.69890
951 2.70531 2.71091 2.71641 2.72299 2.72941 2.73496
952 2.74013 2.74522 2.75279 2.75908 2.76467 2.76801
953 2.77739 2.78257 2.78411 2.79662 2.80324 2.80825
954 2.81711 2.82369 2.82767 2.83473 2.83691 2.84351
955 2.84806 2.86251 2.86463 2.87071 2.87400 2.88161
956 2.88562 2.88817 2.89186 2.89558 2.90678 2.90898
957 2.92536 2.92988 2.93323 2.94563 2.95054 2.95526
958 2.96360 2.96869 2.97884 2.98250 2.98937 2.99337
959 2.99767 3.00987 3.01621 3.03163 3.03669 3.04179
960 3.06429 3.06883 3.07218 3.08329 3.09278 3.10107
961 3.10280 3.11074 3.11134 3.11850 3.12425 3.13874
962 3.14206 3.15181 3.15833 3.17094 3.17384 3.18066
963 3.18767 3.19415 3.19599 3.21531 3.21927 3.22933
964 3.23719 3.24356 3.24488 3.24707 3.25522 3.26123
965 3.26215 3.26933 3.27369 3.28632 3.29050 3.29782
966 3.30817 3.31232 3.31487 3.31836 3.32514 3.33480
967 3.33829 3.34613 3.35043 3.35872 3.36128 3.36809
968 3.38065 3.38364 3.38600 3.38981 3.39393 3.40443
969 3.40975 3.41392 3.41547 3.42857 3.43051 3.44177
970 3.44766 3.45287 3.45590 3.46112 3.46182 3.47022
971 3.47466 3.48047 3.49134 3.49354 3.49839 3.50879
972 3.51423 3.52265 3.52891 3.53272 3.53478 3.54140
973 3.54862 3.55391 3.56340 3.56834 3.57046 3.58362
974 3.58606 3.59783 3.61095 3.61918 3.63062 3.63572
975 3.64140 3.64724 3.65269 3.65578 3.65886 3.66667
976 3.68006 3.68618 3.68852 3.68998 3.70076 3.70851
977 3.72023 3.73149 3.75043 3.75306 3.76509 3.77152
978 3.79029 3.80212 3.81532 3.82534 3.83781 3.84429
979 3.85054 3.86273 3.87277 3.87982 3.88273 3.88462
980 3.89399 3.90365 3.91149 3.91469 3.92427 3.95250
981 3.97695 3.99081 4.01854 4.02799 4.03726 4.04290
982 4.04941 4.05864 4.06166 4.07135 4.09575 4.10159
983 4.10805 4.13107 4.14087 4.16399 4.17067 4.18252
984 4.20214 4.21303 4.21916 4.24367 4.24766 4.24929
985 4.25433 4.26092 4.26605 4.26837 4.27612 4.28386
986 4.30067 4.31644 4.32463 4.32936 4.33611 4.33737
987 4.35884 4.36805 4.37016 4.39385 4.39655 4.40433
988 4.41113 4.41775 4.41905 4.42635 4.43563 4.44154
989 4.47040 4.47611 4.48055 4.49860 4.50711 4.53717
990 4.55160 4.56744 4.60455 4.61332 4.62063 4.62377
991 4.63237 4.65449 4.67934 4.69262 4.71428 4.74232
992 4.74769 4.77149 4.78998 4.79921 4.81728 4.82634
993 4.84433 4.86229 4.88633 4.91329 4.93023 4.94597
994 4.95240 4.96852 4.99952 5.01562 5.03249 5.04793
995 5.06413 5.10901 5.17470 5.18088 5.25290 5.27380
996 5.40193 5.41578 5.41717 5.44938 5.46274 5.47593
997 5.49096 5.50829 5.52897 5.63192 5.68278 5.72341
998 5.81246 5.81854 5.82334 5.84433 5.85204 5.87209
999 5.87786 5.93083 6.11981 6.13311 6.14312 6.18207
1000 6.18922 6.22900 6.53280 6.63544 6.64180 6.67319
1001 6.68017 6.69722 6.72600 6.73947 6.85286 6.90417
1002 6.91321 6.93346 6.95491 6.96689 7.01818 7.03485
1003 7.22747 7.25454 7.30319 7.33027 7.37697 7.54932
1004 7.75795 22.32490 22.39604 22.45365 22.52159 22.58301
1005 22.60551 22.60829 22.61297 22.65894 22.67817 22.71437
1006 22.76675 22.78346 22.91211 23.00042 23.00525 23.21813
1007 23.53427 44.18372 44.25223 44.52358
1008 --------------------------------------------------------------
1009
1010 Ground-State Mulliken Net Atomic Charges
1011
1012 Atom Charge (a.u.)
1013 ----------------------------------------
1014 1 Br -0.557121
1015 2 Mg 0.752549
1016 3 O -0.375919
1017 4 C -0.073977
1018 5 H 0.169042
1019 6 H 0.113170
1020 7 C -0.029007
1021 8 H 0.110194
1022 9 H 0.134936
1023 10 C -0.173355
1024 11 H 0.119918
1025 12 H 0.127385
1026 13 C -0.204742
1027 14 H 0.120022
1028 15 H 0.114024
1029 16 O -0.389634
1030 17 C -0.053033
1031 18 H 0.136505
1032 19 H 0.109661
1033 20 C -0.042393
1034 21 H 0.168926
1035 22 H 0.106954
1036 23 C -0.194242
1037 24 H 0.119177
1038 25 H 0.167310
1039 26 C -0.195965
1040 27 H 0.141803
1041 28 H 0.111394
1042 29 C -0.681966
1043 30 H 0.101227
1044 31 C -0.102359
1045 32 H 0.160156
1046 33 C 0.086830
1047 34 H 0.118621
1048 35 C 0.183580
1049 36 C -0.236629
1050 37 H 0.125842
1051 38 C -0.105129
1052 39 H 0.111681
1053 40 C -0.143083
1054 41 H 0.107498
1055 42 C -0.086664
1056 43 H 0.105237
1057 44 C -0.233403
1058 45 H 0.127296
1059 46 O -0.321124
1060 47 C -0.206058
1061 48 H 0.126286
1062 49 H 0.136222
1063 50 H 0.092356
1064 ----------------------------------------
1065 Sum of atomic charges = 0.000000
1066
1067 -----------------------------------------------------------------
1068 Cartesian Multipole Moments
1069 -----------------------------------------------------------------
1070 Charge (ESU x 10^10)
1071 0.0000
1072 Dipole Moment (Debye)
1073 X -6.5581 Y 1.8729 Z 5.8373
1074 Tot 8.9772
1075 Quadrupole Moments (Debye-Ang)
1076 XX -139.3538 XY -11.3490 YY -159.0086
1077 XZ 3.5403 YZ -3.3475 ZZ -148.7760
1078 Octopole Moments (Debye-Ang^2)
1079 XXX -206.8691 XXY -12.2634 XYY -24.6612
1080 YYY -31.3979 XXZ -5.1874 XYZ 23.6025
1081 YYZ 27.1618 XZZ -34.8157 YZZ -28.4696
1082 ZZZ 18.9194
1083 Hexadecapole Moments (Debye-Ang^3)
1084 XXXX -7965.0959 XXXY -79.8582 XXYY -1864.2460
1085 XYYY 90.7590 YYYY -2739.3927 XXXZ 135.0523
1086 XXYZ 66.5793 XYYZ -26.8058 YYYZ 46.2405
1087 XXZZ -1755.0135 XYZZ 20.2430 YYZZ -770.0169
1088 XZZZ -20.4943 YZZZ 8.4152 ZZZZ -1895.0834
1089 -----------------------------------------------------------------
1090 Calculating analytic gradient of the SCF energy
1091 Gradient of SCF Energy
1092 1 2 3 4 5 6
1093 1 -0.0006149 -0.0020460 0.0044959 -0.0014205 0.0001324 0.0002658
1094 2 0.0005954 -0.0203980 0.0021946 -0.0001413 0.0003503 -0.0000441
1095 3 -0.0002475 0.0148198 -0.0022869 -0.0009742 0.0000114 0.0002059
1096 7 8 9 10 11 12
1097 1 -0.0006724 0.0001567 -0.0000791 0.0005620 -0.0001391 -0.0001727
1098 2 0.0002554 -0.0003420 0.0001724 -0.0001269 -0.0001712 0.0000271
1099 3 0.0003260 0.0000284 0.0001368 0.0001970 0.0001550 0.0000659
1100 13 14 15 16 17 18
1101 1 -0.0006102 0.0005999 0.0000189 -0.0014238 -0.0012699 0.0000443
1102 2 0.0000434 -0.0001083 0.0001491 -0.0033359 -0.0000166 0.0006933
1103 3 0.0001739 -0.0004004 0.0001784 0.0007824 0.0006446 -0.0003950
1104 19 20 21 22 23 24
1105 1 0.0000463 -0.0010602 -0.0000432 0.0000023 0.0006270 -0.0000814
1106 2 -0.0000840 0.0004942 -0.0001166 0.0000725 -0.0002423 -0.0000226
1107 3 0.0001046 -0.0002106 0.0001442 0.0000173 0.0003600 0.0001214
1108 25 26 27 28 29 30
1109 1 -0.0003764 0.0000323 0.0000169 -0.0000332 0.0007423 -0.0036483
1110 2 -0.0000131 0.0001144 0.0000014 -0.0000328 0.0226832 -0.0037288
1111 3 -0.0000705 -0.0000403 -0.0000451 -0.0000877 -0.0126907 0.0007947
1112 31 32 33 34 35 36
1113 1 0.0076331 -0.0072260 0.0095058 0.0051395 -0.0005972 -0.0042820
1114 2 -0.0158767 -0.0014198 0.0097919 0.0060893 -0.0017919 0.0049880
1115 3 -0.0053091 0.0018992 0.0100296 -0.0010552 -0.0029551 0.0016689
1116 37 38 39 40 41 42
1117 1 0.0003111 0.0012510 0.0001394 -0.0013291 0.0002722 0.0012526
1118 2 -0.0000852 -0.0005058 0.0003863 0.0003969 0.0000091 0.0006745
1119 3 -0.0011063 0.0003833 0.0003162 -0.0003138 0.0000691 0.0008052
1120 43 44 45 46 47 48
1121 1 -0.0001578 -0.0051079 0.0006552 -0.0086258 0.0047811 0.0005624
1122 2 -0.0003047 0.0010776 0.0007994 0.0011434 -0.0064272 0.0006743
1123 3 -0.0002702 -0.0008808 0.0010004 -0.0089646 -0.0013822 0.0009740
1124 49 50
1125 1 0.0017970 -0.0000265
1126 2 0.0022166 -0.0007580
1127 3 0.0007205 0.0025525
1128 Max gradient component = 2.268E-02
1129 RMS gradient = 4.069E-03
1130 Gradient time: CPU 1762.60 s wall 113.03 s
1131
1132 Step 1 :
1133 Energy is -3702.2541723172
1134 Maximum Tolerance Converged?
1135 Gradient 1.31870023e-02 5.00000000e-05 false
1136 Displacement 1.27816587e-01 1.20000000e-03 false
1137 Energy change 2.09274619e-02 1.00000000e-06 false
1138
1139
1140 OPTIMIZATION CYCLE: 2
1141
1142 Scaling Magnitude of Eigenvalues
1143 Minimum: -25.00000000 Maximum: 25.00000000
1144 144 Hessian Eigenvalues to form next step
1145 0.00472232 0.00499637 0.00527511 0.00687690 0.00740009
1146 0.00783678 0.00980517 0.01067582 0.01403351 0.01618940
1147 0.01877094 0.01892955 0.01935148 0.01970845 0.01996041
1148 0.02047434 0.02111164 0.02154090 0.02231180 0.02292631
1149 0.02307578 0.02320371 0.02338523 0.02500714 0.02651885
1150 0.02720079 0.02906610 0.03069932 0.03285083 0.03533935
1151 0.03639706 0.03686654 0.04036537 0.04068986 0.04662196
1152 0.04818108 0.05066187 0.05072664 0.05179460 0.05220309
1153 0.05314046 0.05633348 0.05648722 0.05809556 0.05856511
1154 0.06066250 0.06096400 0.06233284 0.06355942 0.06397310
1155 0.06814459 0.06861338 0.06954268 0.06996310 0.06999071
1156 0.08756409 0.08773205 0.08851464 0.08920211 0.08981263
1157 0.09089575 0.09714410 0.09915981 0.10018207 0.10381293
1158 0.10627881 0.10748244 0.11419223 0.11454098 0.11674593
1159 0.12742104 0.13022981 0.13464260 0.15754393 0.15999890
1160 0.15999963 0.15999996 0.15999999 0.16000000 0.16000000
1161 0.16033330 0.16146873 0.16647421 0.18739089 0.19354345
1162 0.19477768 0.20266319 0.20846447 0.21351823 0.21955580
1163 0.22018690 0.22900896 0.23602347 0.24999756 0.24999997
1164 0.27080518 0.27418039 0.27828970 0.28087244 0.28314347
1165 0.29211243 0.29782460 0.29873291 0.32181761 0.32607772
1166 0.32640389 0.32685499 0.34136738 0.34307695 0.34386260
1167 0.34454079 0.34694119 0.34750315 0.34754686 0.34810940
1168 0.34839194 0.34904350 0.34944702 0.34970317 0.35000655
1169 0.35018978 0.35033563 0.35060621 0.35077821 0.35621166
1170 0.35684065 0.35693762 0.35723764 0.35840085 0.36459937
1171 0.36715964 0.36797189 0.37351747 0.37571358 0.38012958
1172 0.40865152 0.42800383 0.43921731 0.45818004 0.46712259
1173 0.47970423 0.49565826 0.50698792 0.55334336
1174
1175 Minimum Search taking a RFO step
1176 Searching for Lambda that minimizes along all modes
1177 Value of Lambda -0.01777312
1178 Norm of Stepsize 0.57535280
1179 RMS of Stepsize 0.04794607
1180
1181 Performing Iterative Coordinate Back-Transformation
1182
1183 Starting from Previous Position
1184
1185 iter: 0 rms: 2.1408167035e-01 maxdev: 6.0277625955e-01
1186 iter: 1 rms: 1.0848987598e-02 maxdev: 6.1817244407e-02
1187 iter: 2 rms: 8.2699013799e-05 maxdev: 6.9440060044e-04
1188 iter: 3 rms: 9.2386629927e-09 maxdev: 5.8260547599e-08 Success!
1189
1190 Finished Iterative Coordinate Back-Transformation
1191 ----------------------------------------------------------------
1192 Standard Nuclear Orientation (Angstroms)
1193 I Atom X Y Z
1194 ----------------------------------------------------------------
1195 1 Br -0.9624056306 -2.0271656764 -1.3553913610
1196 2 Mg -1.2475076429 0.0710561372 -0.1505631409
1197 3 O -3.2916402843 0.3787701822 -0.0336739664
1198 4 C -4.1916063300 -0.0114749772 -1.0852928041
1199 5 H -3.6039672473 -0.5214499108 -1.8464203423
1200 6 H -4.9299662526 -0.7074890366 -0.6772275205
1201 7 C -3.7790469293 1.5697100265 0.6146450524
1202 8 H -4.0373375641 1.3204378670 1.6445088123
1203 9 H -2.9604585965 2.2911487194 0.6062518504
1204 10 C -4.8214362562 1.2916021833 -1.5298421662
1205 11 H -5.7673157753 1.1397377377 -2.0472756634
1206 12 H -4.1391351073 1.8228861681 -2.1950188838
1207 13 C -4.9806916368 2.0420624400 -0.2056164975
1208 14 H -4.9761180129 3.1225996242 -0.3352979898
1209 15 H -5.9154546987 1.7644551196 0.2825918009
1210 16 O -0.8753106941 -0.3782089372 1.8107201955
1211 17 C 0.4228294849 0.0014887126 2.3139181270
1212 18 H 0.7630560586 0.8739119806 1.7572728132
1213 19 H 0.3161724750 0.2585164710 3.3716091206
1214 20 C -1.0976861123 -1.7237682302 2.2768888193
1215 21 H -1.8250548037 -2.1859330935 1.6129449794
1216 22 H -1.5069375910 -1.6586581396 3.2880966540
1217 23 C 1.2783138866 -1.2353191035 2.0959653239
1218 24 H 2.1022292100 -1.2862555162 2.8047456294
1219 25 H 1.7001916436 -1.2162853170 1.0903722435
1220 26 C 0.2770173985 -2.4005949773 2.2462114366
1221 27 H 0.3479401910 -3.0764522721 1.3967821233
1222 28 H 0.4445085722 -2.9718316146 3.1582244623
1223 29 C -0.5105420680 1.9981940449 -0.8526096922
1224 30 H -0.6144622780 2.7733549532 -0.1016491961
1225 31 C 0.8437470186 1.4319934821 -0.9488197338
1226 32 H 0.9178411011 0.6730887826 -1.7227897850
1227 33 C 1.9699412822 1.5555126296 -0.2353423752
1228 34 H -0.8865096626 2.3485681624 -1.8062061907
1229 35 C 3.1473441956 0.6706298060 -0.3848918125
1230 36 C 3.1268867898 -0.4622358049 -1.1968896489
1231 37 H 2.2257391981 -0.7304721600 -1.7331564534
1232 38 C 4.2302237614 -1.2782071037 -1.3206270046
1233 39 H 4.1690255911 -2.1500557406 -1.9606903278
1234 40 C 5.4006137806 -1.0010727021 -0.6330874628
1235 41 H 6.2649896005 -1.6459479295 -0.7314556419
1236 42 C 5.4353828267 0.1118554576 0.1839556481
1237 43 H 6.3366953455 0.3518156484 0.7355733905
1238 44 C 4.3273433596 0.9313464021 0.3091071530
1239 45 H 4.3689925026 1.7974468937 0.9494853463
1240 46 O 2.2074937748 2.4525515125 0.7675175058
1241 47 C 1.2875706776 3.4756291892 1.0363733623
1242 48 H 1.7197652617 4.0441542867 1.8534128641
1243 49 H 1.1313114617 4.1363341382 0.1870527044
1244 50 H 0.3118708435 3.1033043621 1.3496079788
1245 ----------------------------------------------------------------
1246 Molecular Point Group C1 NOp = 1
1247 Largest Abelian Subgroup C1 NOp = 1
1248 Nuclear Repulsion Energy = 2706.20393589 hartrees
1249 There are 103 alpha and 103 beta electrons
1250 Applying Cartesian multipole field
1251 Component Value
1252 --------- -----
1253 (2,0,0) 1.00000E-12
1254 (0,2,0) 2.00000E-11
1255 (0,0,2) -3.00000E-11
1256 Nucleus-field energy = 8.3677312220e-09 hartrees
1257 Requested basis set is def2-TZVP
1258 There are 367 shells and 893 basis functions
1259 A cutoff of 1.0D-12 yielded 44413 shell pairs
1260 There are 251305 function pairs ( 314229 Cartesian)
1261 Smallest overlap matrix eigenvalue = 7.05E-06
1262 Guess MOs from SCF MO coefficient file
1263
1264 -----------------------------------------------------------------------
1265 General SCF calculation program by
1266 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
1267 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
1268 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
1269 Bang C. Huynh
1270 -----------------------------------------------------------------------
1271 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
1272 Correlation: 1.0000 wB97X-D
1273 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
1274 Dispersion: Grimme D
1275 A restricted SCF calculation will be
1276 performed using DIIS
1277 SCF converges when DIIS error is below 1.0e-08
1278 ---------------------------------------
1279 Cycle Energy DIIS error
1280 ---------------------------------------
1281 1 -3702.2324262184 5.09e-04
1282 2 -3702.2608644279 9.41e-05
1283 3 -3702.2624120702 6.44e-05
1284 4 -3702.2627705700 2.28e-05
1285 5 -3702.2628268963 8.49e-06
1286 6 -3702.2628344386 1.75e-06
1287 7 -3702.2628349687 8.91e-07
1288 8 -3702.2628350808 3.02e-07
1289 9 -3702.2628350941 9.20e-08
1290 10 -3702.2628350956 3.68e-08
1291 11 -3702.2628350959 1.25e-08
1292 12 -3702.2628350961 4.37e-09 Convergence criterion met
1293 ---------------------------------------
1294 SCF time: CPU 8317.50s wall 537.00s
1295 SCF energy = -3702.26283510
1296 Total energy = -3702.26283510
1297
1298 --------------------------------------------------------------
1299
1300 Orbital Energies (a.u.)
1301 --------------------------------------------------------------
1302
1303 Alpha MOs
1304 -- Occupied --
1305 -483.04671 -62.59602 -56.38507 -56.38455 -56.38452 -46.92275
1306 -19.30805 -19.30394 -19.26008 -10.35806 -10.35346 -10.35127
1307 -10.34844 -10.32013 -10.31086 -10.31043 -10.30658 -10.29159
1308 -10.28906 -10.27886 -10.26722 -10.26641 -10.26489 -10.26304
1309 -10.26111 -10.26010 -10.22089 -8.73723 -6.55242 -6.55066
1310 -6.55059 -3.18257 -2.65735 -2.65677 -2.65671 -2.65528
1311 -2.65528 -1.91466 -1.91417 -1.91097 -1.18700 -1.18450
1312 -1.15316 -0.94648 -0.91595 -0.89780 -0.87928 -0.87137
1313 -0.86188 -0.83308 -0.82422 -0.80137 -0.78543 -0.72592
1314 -0.72181 -0.72041 -0.71899 -0.70301 -0.68676 -0.66800
1315 -0.63700 -0.63149 -0.62796 -0.62047 -0.60597 -0.60546
1316 -0.56756 -0.56434 -0.55595 -0.55023 -0.54175 -0.53941
1317 -0.52917 -0.52388 -0.51430 -0.50898 -0.50756 -0.49217
1318 -0.48143 -0.48108 -0.46648 -0.46412 -0.46304 -0.45509
1319 -0.45320 -0.44883 -0.44127 -0.44098 -0.43304 -0.42148
1320 -0.41505 -0.41103 -0.40565 -0.40055 -0.38964 -0.38460
1321 -0.35812 -0.34053 -0.32490 -0.32306 -0.31632 -0.31324
1322 -0.22787
1323 -- Virtual --
1324 0.05448 0.07390 0.07890 0.09600 0.10691 0.11019
1325 0.12019 0.13134 0.13247 0.13685 0.14192 0.14413
1326 0.14629 0.15082 0.15205 0.15841 0.16294 0.17036
1327 0.17182 0.17483 0.17592 0.18167 0.18606 0.18766
1328 0.19285 0.19707 0.19814 0.19893 0.20297 0.20389
1329 0.21355 0.21920 0.22468 0.22947 0.23079 0.23420
1330 0.23677 0.24247 0.24990 0.25301 0.25993 0.26360
1331 0.26607 0.27083 0.27425 0.27522 0.27741 0.28300
1332 0.28766 0.29544 0.29652 0.30544 0.30594 0.31074
1333 0.31744 0.31863 0.32443 0.32623 0.32857 0.32871
1334 0.33398 0.34005 0.34493 0.35364 0.35807 0.36192
1335 0.36318 0.37203 0.37639 0.37968 0.38105 0.38699
1336 0.39090 0.39579 0.39870 0.40426 0.40454 0.41227
1337 0.41832 0.42214 0.42388 0.42835 0.43618 0.43894
1338 0.44200 0.44567 0.44776 0.45240 0.45735 0.45852
1339 0.46586 0.46677 0.47220 0.47425 0.47980 0.48329
1340 0.48468 0.48668 0.48776 0.49160 0.49336 0.49878
1341 0.50023 0.50361 0.50558 0.50905 0.51071 0.51287
1342 0.51461 0.51905 0.52023 0.52518 0.52778 0.53176
1343 0.53501 0.53670 0.53852 0.54402 0.54539 0.55376
1344 0.55606 0.55923 0.56425 0.56639 0.57156 0.57303
1345 0.57703 0.58172 0.58450 0.59508 0.59792 0.60112
1346 0.60385 0.60534 0.61039 0.61159 0.62384 0.62793
1347 0.63547 0.63897 0.64436 0.65594 0.66280 0.66417
1348 0.67049 0.67694 0.68965 0.69039 0.69635 0.70748
1349 0.70923 0.71839 0.72285 0.72629 0.73422 0.73929
1350 0.74258 0.75105 0.75291 0.76231 0.76581 0.77091
1351 0.77767 0.78119 0.78843 0.79253 0.79997 0.80617
1352 0.81238 0.82090 0.82781 0.82967 0.83234 0.84000
1353 0.84356 0.84954 0.84993 0.85627 0.86618 0.87332
1354 0.88368 0.88684 0.89545 0.89626 0.90281 0.90947
1355 0.91176 0.91978 0.92655 0.93097 0.94114 0.94305
1356 0.94831 0.95284 0.96375 0.97041 0.97725 0.98063
1357 0.98277 0.98602 0.99633 0.99813 1.00188 1.00530
1358 1.01812 1.02161 1.02938 1.03207 1.03317 1.04361
1359 1.05586 1.06033 1.06580 1.07253 1.07927 1.08863
1360 1.09230 1.09780 1.10332 1.11559 1.12038 1.12777
1361 1.13442 1.14060 1.14971 1.15528 1.15929 1.16308
1362 1.16793 1.17721 1.18134 1.19011 1.19121 1.19408
1363 1.20646 1.21645 1.21882 1.22629 1.23501 1.24154
1364 1.24626 1.25155 1.25744 1.26466 1.28396 1.28570
1365 1.29089 1.29512 1.30487 1.30924 1.31718 1.32333
1366 1.32733 1.33180 1.33738 1.34956 1.35128 1.36124
1367 1.36749 1.37283 1.38225 1.39975 1.40681 1.40835
1368 1.41535 1.42320 1.43736 1.45088 1.46875 1.47791
1369 1.49473 1.50451 1.52413 1.54064 1.54469 1.55200
1370 1.56538 1.56932 1.57131 1.58237 1.58502 1.59209
1371 1.59587 1.60004 1.60880 1.61315 1.61384 1.62193
1372 1.62652 1.62864 1.63175 1.63608 1.63986 1.64278
1373 1.64744 1.65206 1.65887 1.66171 1.67055 1.67715
1374 1.68302 1.68415 1.69124 1.69429 1.70013 1.70807
1375 1.71198 1.71351 1.72612 1.72832 1.73378 1.74217
1376 1.74692 1.75063 1.75265 1.75715 1.76756 1.76913
1377 1.77894 1.78385 1.79139 1.79913 1.80879 1.81500
1378 1.81728 1.82537 1.82656 1.83065 1.83276 1.83525
1379 1.84457 1.84915 1.85424 1.85518 1.86393 1.87092
1380 1.87680 1.87960 1.88622 1.89158 1.89695 1.90476
1381 1.90855 1.91325 1.92485 1.93179 1.93260 1.93926
1382 1.94834 1.95219 1.96172 1.96985 1.97279 1.98393
1383 1.98648 1.99911 2.00288 2.02522 2.02734 2.03396
1384 2.04102 2.04356 2.05036 2.05832 2.06422 2.06941
1385 2.07501 2.07806 2.09117 2.10158 2.10707 2.11685
1386 2.12371 2.13133 2.13733 2.14590 2.15543 2.16917
1387 2.17137 2.17462 2.18778 2.19053 2.19569 2.20406
1388 2.21419 2.22205 2.22945 2.23809 2.24680 2.25805
1389 2.26593 2.27406 2.28363 2.29114 2.29892 2.31667
1390 2.32407 2.33172 2.33577 2.34032 2.34871 2.35200
1391 2.35518 2.37139 2.38284 2.39137 2.39488 2.40983
1392 2.42732 2.43881 2.44250 2.45004 2.46283 2.47047
1393 2.47785 2.48647 2.49114 2.49931 2.50412 2.50649
1394 2.52099 2.52629 2.53337 2.54136 2.55118 2.55548
1395 2.56333 2.56870 2.57192 2.58341 2.59047 2.59410
1396 2.60199 2.61101 2.61298 2.62311 2.63804 2.64142
1397 2.64452 2.65206 2.65661 2.66331 2.67416 2.67967
1398 2.68402 2.69018 2.69204 2.69870 2.70339 2.70644
1399 2.71281 2.72151 2.72352 2.73226 2.73842 2.74273
1400 2.75357 2.75550 2.76381 2.76969 2.77649 2.78014
1401 2.78710 2.79077 2.79635 2.79916 2.80387 2.80889
1402 2.82012 2.82485 2.82623 2.83358 2.84871 2.85003
1403 2.85382 2.86263 2.86812 2.87331 2.87969 2.88444
1404 2.88845 2.89389 2.89811 2.90002 2.91232 2.92893
1405 2.93322 2.93896 2.94741 2.95029 2.96187 2.96432
1406 2.96726 2.97938 2.98212 2.98555 2.99473 2.99919
1407 3.00535 3.01077 3.01635 3.02853 3.04432 3.05222
1408 3.06529 3.07494 3.08072 3.08592 3.09671 3.10490
1409 3.11043 3.11443 3.12201 3.12684 3.13653 3.14489
1410 3.15174 3.15360 3.16374 3.16951 3.17681 3.18697
1411 3.19819 3.20269 3.20771 3.22800 3.23406 3.24117
1412 3.24511 3.25088 3.25228 3.25343 3.26238 3.27050
1413 3.27192 3.27829 3.28526 3.29084 3.29204 3.30524
1414 3.31289 3.31795 3.31991 3.32727 3.32852 3.33867
1415 3.35073 3.35361 3.35484 3.36457 3.37401 3.38066
1416 3.38653 3.39255 3.39649 3.39916 3.40842 3.41499
1417 3.42082 3.42748 3.43109 3.43433 3.43979 3.44839
1418 3.45147 3.45440 3.45860 3.46718 3.47331 3.48120
1419 3.48438 3.49507 3.50080 3.50805 3.51089 3.51645
1420 3.52501 3.53415 3.53996 3.54637 3.54821 3.55739
1421 3.56365 3.56687 3.57260 3.58181 3.58514 3.59599
1422 3.59995 3.61284 3.61709 3.62306 3.63381 3.64545
1423 3.65267 3.65657 3.65924 3.66135 3.66936 3.68096
1424 3.68643 3.68711 3.69572 3.70011 3.70981 3.72799
1425 3.73124 3.74139 3.75176 3.76902 3.77514 3.78259
1426 3.79168 3.80621 3.82526 3.83164 3.83702 3.84152
1427 3.85144 3.85641 3.87791 3.88289 3.88631 3.89805
1428 3.90560 3.92234 3.92991 3.93133 3.94367 3.96949
1429 3.98897 3.99882 4.01745 4.03502 4.04076 4.05016
1430 4.05106 4.06839 4.07160 4.08661 4.10365 4.10762
1431 4.10868 4.13858 4.14978 4.17865 4.18633 4.19363
1432 4.21156 4.21329 4.22720 4.25069 4.25943 4.26332
1433 4.26575 4.27221 4.27778 4.28112 4.28747 4.29924
1434 4.31372 4.32131 4.33451 4.33525 4.34475 4.34584
1435 4.36011 4.37641 4.38464 4.40359 4.40723 4.41192
1436 4.41722 4.41779 4.42988 4.43461 4.43940 4.44608
1437 4.47501 4.47873 4.48789 4.50048 4.52309 4.54965
1438 4.55615 4.56733 4.61232 4.61639 4.62799 4.63366
1439 4.65084 4.66487 4.69606 4.70424 4.71250 4.74607
1440 4.76126 4.77441 4.80057 4.80662 4.82252 4.84238
1441 4.84491 4.86336 4.89545 4.91937 4.93127 4.96044
1442 4.96797 4.97418 4.99838 5.02240 5.04735 5.05577
1443 5.06368 5.11455 5.16297 5.19701 5.25577 5.28169
1444 5.39859 5.43073 5.45236 5.46177 5.47597 5.47947
1445 5.49734 5.51823 5.53583 5.64210 5.69421 5.76572
1446 5.81804 5.82417 5.83450 5.85417 5.85491 5.89719
1447 5.91620 5.93404 6.06722 6.11573 6.13826 6.18801
1448 6.19564 6.24526 6.51324 6.64502 6.65236 6.66144
1449 6.68718 6.69963 6.72381 6.77400 6.87085 6.91151
1450 6.92116 6.94158 6.96872 6.98120 7.01275 7.03293
1451 7.23647 7.25860 7.30316 7.32574 7.38592 7.55142
1452 7.76285 22.35771 22.40102 22.46779 22.55983 22.58664
1453 22.60511 22.62946 22.63107 22.66464 22.69584 22.74334
1454 22.77855 22.79611 22.92152 23.01895 23.03481 23.24655
1455 23.55312 44.20593 44.26819 44.49478
1456 --------------------------------------------------------------
1457
1458 Ground-State Mulliken Net Atomic Charges
1459
1460 Atom Charge (a.u.)
1461 ----------------------------------------
1462 1 Br -0.563063
1463 2 Mg 0.747026
1464 3 O -0.376414
1465 4 C -0.073829
1466 5 H 0.169420
1467 6 H 0.113405
1468 7 C -0.031742
1469 8 H 0.111949
1470 9 H 0.132578
1471 10 C -0.175945
1472 11 H 0.120853
1473 12 H 0.124791
1474 13 C -0.204677
1475 14 H 0.120049
1476 15 H 0.114939
1477 16 O -0.388188
1478 17 C -0.026537
1479 18 H 0.123772
1480 19 H 0.104280
1481 20 C -0.037970
1482 21 H 0.165728
1483 22 H 0.104140
1484 23 C -0.168647
1485 24 H 0.117439
1486 25 H 0.143958
1487 26 C -0.193199
1488 27 H 0.140100
1489 28 H 0.109854
1490 29 C -0.679782
1491 30 H 0.094785
1492 31 C -0.064041
1493 32 H 0.160927
1494 33 C 0.053285
1495 34 H 0.128960
1496 35 C 0.146787
1497 36 C -0.217250
1498 37 H 0.137654
1499 38 C -0.112956
1500 39 H 0.112693
1501 40 C -0.135624
1502 41 H 0.109181
1503 42 C -0.088217
1504 43 H 0.106194
1505 44 C -0.232006
1506 45 H 0.127396
1507 46 O -0.335450
1508 47 C -0.191346
1509 48 H 0.123364
1510 49 H 0.136070
1511 50 H 0.095304
1512 ----------------------------------------
1513 Sum of atomic charges = 0.000000
1514
1515 -----------------------------------------------------------------
1516 Cartesian Multipole Moments
1517 -----------------------------------------------------------------
1518 Charge (ESU x 10^10)
1519 0.0000
1520 Dipole Moment (Debye)
1521 X -6.3544 Y 2.1719 Z 5.2160
1522 Tot 8.5031
1523 Quadrupole Moments (Debye-Ang)
1524 XX -137.2840 XY -12.5519 YY -157.7945
1525 XZ 3.0956 YZ -4.0640 ZZ -151.3613
1526 Octopole Moments (Debye-Ang^2)
1527 XXX -202.3770 XXY -13.4877 XYY -25.7252
1528 YYY -36.1716 XXZ -6.7315 XYZ 20.4781
1529 YYZ 22.5603 XZZ -34.5675 YZZ -25.7977
1530 ZZZ 11.8918
1531 Hexadecapole Moments (Debye-Ang^3)
1532 XXXX -7785.9553 XXXY 13.3816 XXYY -1822.7688
1533 XYYY 186.4368 YYYY -2661.1271 XXXZ 30.9896
1534 XXYZ 43.8392 XYYZ -67.5722 YYYZ 10.3831
1535 XXZZ -1706.6964 XYZZ 55.8089 YYZZ -737.8442
1536 XZZZ -125.4813 YZZZ -28.9781 ZZZZ -1745.3755
1537 -----------------------------------------------------------------
1538 Calculating analytic gradient of the SCF energy
1539 Gradient of SCF Energy
1540 1 2 3 4 5 6
1541 1 -0.0000623 0.0033101 0.0029160 -0.0005553 0.0001734 0.0001608
1542 2 0.0012904 -0.0072954 0.0027678 -0.0000783 0.0002731 -0.0000142
1543 3 0.0006496 0.0076246 -0.0023347 -0.0003349 0.0000107 0.0000232
1544 7 8 9 10 11 12
1545 1 -0.0002135 -0.0001482 0.0002095 0.0000860 -0.0001328 0.0001043
1546 2 0.0000899 -0.0004464 -0.0000068 -0.0000808 -0.0001816 -0.0000061
1547 3 0.0007491 -0.0000386 -0.0003475 0.0000361 0.0001561 -0.0000053
1548 13 14 15 16 17 18
1549 1 -0.0006065 0.0003658 -0.0000237 -0.0021771 -0.0008195 0.0009991
1550 2 -0.0000904 -0.0000948 0.0003875 -0.0015171 -0.0007446 0.0019656
1551 3 0.0004148 -0.0002116 -0.0000443 -0.0009007 0.0005032 -0.0023321
1552 19 20 21 22 23 24
1553 1 0.0001576 -0.0010195 0.0001242 -0.0000223 0.0012670 -0.0001960
1554 2 0.0002877 -0.0002650 0.0000400 0.0002555 0.0000873 -0.0000581
1555 3 -0.0002175 0.0002066 -0.0000667 -0.0000955 -0.0000210 0.0000204
1556 25 26 27 28 29 30
1557 1 0.0002820 -0.0000434 0.0000865 -0.0000050 0.0008502 0.0040599
1558 2 0.0002517 0.0001188 0.0001568 -0.0000249 0.0073448 -0.0008484
1559 3 -0.0009223 -0.0000895 -0.0000020 -0.0001383 -0.0132088 0.0069962
1560 31 32 33 34 35 36
1561 1 0.0029606 -0.0025195 -0.0085065 0.0034522 0.0014036 0.0046846
1562 2 0.0005934 -0.0024415 0.0039502 0.0023231 -0.0004035 0.0018006
1563 3 0.0095823 0.0019626 -0.0000641 0.0048141 0.0026236 0.0028750
1564 37 38 39 40 41 42
1565 1 -0.0003895 -0.0008546 -0.0001815 -0.0010213 0.0002046 -0.0031999
1566 2 0.0010614 0.0044824 0.0000212 0.0009954 -0.0002292 -0.0006019
1567 3 -0.0002631 0.0029752 -0.0000281 0.0001971 -0.0000866 -0.0022904
1568 43 44 45 46 47 48
1569 1 0.0000952 0.0009104 -0.0010292 0.0043703 -0.0042644 -0.0013719
1570 2 -0.0000702 -0.0037468 -0.0011039 -0.0035723 -0.0041823 -0.0025852
1571 3 -0.0000331 -0.0015295 -0.0010866 -0.0089465 -0.0047304 -0.0021526
1572 49 50
1573 1 -0.0014380 -0.0024326
1574 2 -0.0010241 0.0011694
1575 3 0.0042046 -0.0041028
1576 Max gradient component = 1.321E-02
1577 RMS gradient = 2.650E-03
1578 Gradient time: CPU 1863.27 s wall 119.62 s
1579
1580 Step 2 :
1581 Energy is -3702.2628350961
1582 Maximum Tolerance Converged?
1583 Gradient 3.80278071e-02 5.00000000e-05 false
1584 Displacement 1.75752156e-01 1.20000000e-03 false
1585 Energy change 8.66277885e-03 1.00000000e-06 false
1586
1587
1588 OPTIMIZATION CYCLE: 3
1589
1590 Scaling Magnitude of Eigenvalues
1591 Minimum: -25.00000000 Maximum: 25.00000000
1592 144 Hessian Eigenvalues to form next step
1593 0.00472192 0.00502214 0.00527518 0.00687486 0.00735821
1594 0.00783220 0.00980254 0.01067803 0.01400540 0.01552136
1595 0.01633582 0.01885898 0.01949920 0.01981481 0.02010596
1596 0.02048118 0.02111327 0.02154016 0.02230600 0.02292651
1597 0.02307583 0.02320371 0.02338528 0.02443603 0.02652549
1598 0.02720041 0.02832071 0.03135550 0.03285086 0.03537583
1599 0.03664636 0.03878893 0.04023104 0.04266666 0.04663181
1600 0.04818129 0.05066690 0.05076906 0.05179624 0.05242996
1601 0.05314187 0.05633660 0.05649047 0.05809823 0.05856742
1602 0.06066497 0.06097499 0.06233260 0.06357719 0.06397180
1603 0.06787752 0.06861569 0.06954297 0.06996372 0.06999334
1604 0.08756680 0.08773124 0.08851441 0.08919871 0.08981169
1605 0.09088592 0.09686599 0.09722058 0.09916149 0.10390061
1606 0.10629716 0.10750008 0.11152943 0.11420119 0.11454662
1607 0.12782782 0.13083783 0.13463034 0.15949097 0.15999895
1608 0.15999973 0.15999996 0.15999999 0.16000000 0.16001800
1609 0.16135680 0.16477208 0.16644364 0.18769802 0.19256281
1610 0.19477900 0.20266012 0.20861130 0.21351848 0.21986420
1611 0.22030755 0.23393813 0.24772559 0.24999985 0.25680292
1612 0.27081457 0.27827306 0.28085785 0.28314338 0.29210666
1613 0.29782305 0.29872620 0.31729146 0.32592437 0.32608894
1614 0.32680494 0.33705069 0.34257272 0.34308281 0.34386581
1615 0.34454161 0.34694355 0.34751466 0.34755023 0.34813065
1616 0.34839435 0.34904727 0.34944895 0.34970784 0.35000801
1617 0.35019273 0.35033603 0.35060651 0.35204952 0.35681401
1618 0.35684042 0.35702526 0.35737892 0.36453739 0.36488626
1619 0.36793898 0.37345268 0.37570823 0.38012358 0.40736339
1620 0.40913703 0.43910804 0.45689758 0.45933814 0.46716937
1621 0.49307254 0.50376507 0.52743023 0.60763000
1622
1623 Minimum Search taking a RFO step
1624 Searching for Lambda that minimizes along all modes
1625 Value of Lambda -0.01231261
1626 Norm of Stepsize 0.45092514
1627 RMS of Stepsize 0.03757709
1628
1629 Performing Iterative Coordinate Back-Transformation
1630
1631 Starting from Previous Position
1632
1633 iter: 0 rms: 1.8005860126e-01 maxdev: 7.3339851002e-01
1634 iter: 1 rms: 1.1332015744e-02 maxdev: 4.7465023479e-02
1635 iter: 2 rms: 4.5678748319e-05 maxdev: 3.2924278095e-04
1636 iter: 3 rms: 2.1832519291e-09 maxdev: 2.1786631302e-08 Success!
1637
1638 Finished Iterative Coordinate Back-Transformation
1639 ----------------------------------------------------------------
1640 Standard Nuclear Orientation (Angstroms)
1641 I Atom X Y Z
1642 ----------------------------------------------------------------
1643 1 Br -0.8558566594 -1.9575498809 -1.3890769280
1644 2 Mg -1.2390345324 0.1226533319 -0.1678512085
1645 3 O -3.3094208414 0.3382827336 -0.0796752916
1646 4 C -4.1681427149 -0.0811200572 -1.1527483204
1647 5 H -3.5441217190 -0.5633667962 -1.9031464495
1648 6 H -4.8880708276 -0.8087713823 -0.7670957018
1649 7 C -3.8586863326 1.5035273380 0.5644638949
1650 8 H -4.1279412551 1.2394372395 1.5876394121
1651 9 H -3.0723072753 2.2596200008 0.5778843515
1652 10 C -4.8412613273 1.1982668411 -1.6046347315
1653 11 H -5.7672806138 1.0116988924 -2.1458036234
1654 12 H -4.1669385990 1.7633158270 -2.2500599080
1655 13 C -5.0625844698 1.9286699330 -0.2782474044
1656 14 H -5.1077625363 3.0096624823 -0.3966695593
1657 15 H -5.9936876255 1.6023546372 0.1863597967
1658 16 O -0.8819945848 -0.3377771461 1.8020141858
1659 17 C 0.3936187982 0.0595860461 2.3497391974
1660 18 H 0.7337429229 0.9448264467 1.8217011672
1661 19 H 0.2471917014 0.2978195650 3.4071357183
1662 20 C -1.0856968639 -1.6934793252 2.2499728811
1663 21 H -1.7858943833 -2.1637356495 1.5627745174
1664 22 H -1.5229287661 -1.6480419132 3.2505239722
1665 23 C 1.2797940220 -1.1572242092 2.1457533465
1666 24 H 2.0821598974 -1.1987097963 2.8795509694
1667 25 H 1.7341087687 -1.1198123182 1.1559449031
1668 26 C 0.3006545526 -2.3442342200 2.2532957479
1669 27 H 0.4101335484 -3.0105110600 1.4003378236
1670 28 H 0.4520297345 -2.9203656881 3.1652416712
1671 29 C -0.5554019739 1.9949452334 -0.7882839802
1672 30 H -0.7201026256 2.7782916660 -0.0620549437
1673 31 C 0.8351242158 1.5151451767 -0.8641995657
1674 32 H 0.9706744860 0.7915567406 -1.6645126331
1675 33 C 1.9757598020 1.6066146731 -0.1511128861
1676 34 H -0.9600116943 2.2937429692 -1.7501065355
1677 35 C 3.1217142209 0.6813930219 -0.3695986137
1678 36 C 3.0131287251 -0.4705089438 -1.1608560339
1679 37 H 2.0669384032 -0.7220074269 -1.6223143139
1680 38 C 4.0774486359 -1.3287049758 -1.3419588853
1681 39 H 3.9442940245 -2.2095370282 -1.9592156426
1682 40 C 5.2984420924 -1.0814234937 -0.7313224884
1683 41 H 6.1314485847 -1.7583668655 -0.8708931771
1684 42 C 5.4227075711 0.0419926345 0.0657167374
1685 43 H 6.3641741891 0.2571599872 0.5579257373
1686 44 C 4.3555093035 0.9063829371 0.2469834783
1687 45 H 4.4693469363 1.7786380965 0.8705130849
1688 46 O 2.3160316468 2.4576695769 0.8872749148
1689 47 C 1.5571170487 3.5992389708 1.2083776425
1690 48 H 2.1162540960 4.1139908206 1.9846860221
1691 49 H 1.4296388129 4.2576172988 0.3495639974
1692 50 H 0.5703875992 3.3564319363 1.5940633914
1693 ----------------------------------------------------------------
1694 Molecular Point Group C1 NOp = 1
1695 Largest Abelian Subgroup C1 NOp = 1
1696 Nuclear Repulsion Energy = 2706.15844316 hartrees
1697 There are 103 alpha and 103 beta electrons
1698 Applying Cartesian multipole field
1699 Component Value
1700 --------- -----
1701 (2,0,0) 1.00000E-12
1702 (0,2,0) 2.00000E-11
1703 (0,0,2) -3.00000E-11
1704 Nucleus-field energy = 6.5402951697e-09 hartrees
1705 Requested basis set is def2-TZVP
1706 There are 367 shells and 893 basis functions
1707 A cutoff of 1.0D-12 yielded 44337 shell pairs
1708 There are 251019 function pairs ( 313931 Cartesian)
1709 Smallest overlap matrix eigenvalue = 7.05E-06
1710 Guess MOs from SCF MO coefficient file
1711
1712 -----------------------------------------------------------------------
1713 General SCF calculation program by
1714 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
1715 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
1716 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
1717 Bang C. Huynh
1718 -----------------------------------------------------------------------
1719 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
1720 Correlation: 1.0000 wB97X-D
1721 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
1722 Dispersion: Grimme D
1723 A restricted SCF calculation will be
1724 performed using DIIS
1725 SCF converges when DIIS error is below 1.0e-08
1726 ---------------------------------------
1727 Cycle Energy DIIS error
1728 ---------------------------------------
1729 1 -3702.2318281175 5.81e-04
1730 2 -3702.2633560136 9.42e-05
1731 3 -3702.2647880101 6.63e-05
1732 4 -3702.2651586637 2.32e-05
1733 5 -3702.2652192964 7.89e-06
1734 6 -3702.2652257298 1.71e-06
1735 7 -3702.2652261968 7.95e-07
1736 8 -3702.2652262782 2.96e-07
1737 9 -3702.2652262880 7.27e-08
1738 10 -3702.2652262887 3.17e-08
1739 11 -3702.2652262889 9.55e-09 Convergence criterion met
1740 ---------------------------------------
1741 SCF time: CPU 7718.06s wall 497.00s
1742 SCF energy = -3702.26522629
1743 Total energy = -3702.26522629
1744
1745 --------------------------------------------------------------
1746
1747 Orbital Energies (a.u.)
1748 --------------------------------------------------------------
1749
1750 Alpha MOs
1751 -- Occupied --
1752 -483.04591 -62.59521 -56.38426 -56.38375 -56.38372 -46.91734
1753 -19.30573 -19.30452 -19.25901 -10.35884 -10.35388 -10.34954
1754 -10.34585 -10.32230 -10.31520 -10.31110 -10.30748 -10.29005
1755 -10.28673 -10.27902 -10.26626 -10.26546 -10.26441 -10.26412
1756 -10.26181 -10.26037 -10.22434 -8.73641 -6.55158 -6.54986
1757 -6.54978 -3.17816 -2.65651 -2.65595 -2.65589 -2.65448
1758 -2.65448 -1.91018 -1.90974 -1.90668 -1.18598 -1.18342
1759 -1.14389 -0.94346 -0.91662 -0.89649 -0.87922 -0.87202
1760 -0.85952 -0.83049 -0.82180 -0.79806 -0.78458 -0.73125
1761 -0.72234 -0.71964 -0.71917 -0.70101 -0.68395 -0.66722
1762 -0.63428 -0.62857 -0.62668 -0.62021 -0.60359 -0.60229
1763 -0.56536 -0.56509 -0.55130 -0.54679 -0.54252 -0.53989
1764 -0.52755 -0.52449 -0.51340 -0.51101 -0.50613 -0.49232
1765 -0.48156 -0.48119 -0.46623 -0.46419 -0.46347 -0.45419
1766 -0.45198 -0.44667 -0.44158 -0.43971 -0.42703 -0.41966
1767 -0.41288 -0.41019 -0.40513 -0.39858 -0.38988 -0.38425
1768 -0.36025 -0.34273 -0.32423 -0.32200 -0.31660 -0.31142
1769 -0.23166
1770 -- Virtual --
1771 0.05499 0.07354 0.07953 0.09680 0.10516 0.11173
1772 0.12127 0.12917 0.13443 0.13668 0.14106 0.14446
1773 0.14716 0.15186 0.15301 0.15795 0.16337 0.16964
1774 0.17148 0.17552 0.17723 0.18204 0.18699 0.18920
1775 0.19137 0.19495 0.19784 0.19954 0.20219 0.20362
1776 0.21369 0.22178 0.22409 0.22955 0.23076 0.23455
1777 0.23623 0.24251 0.24870 0.25176 0.25738 0.26348
1778 0.26476 0.26803 0.27436 0.27615 0.27897 0.28344
1779 0.28594 0.29025 0.29953 0.30452 0.30666 0.30972
1780 0.31658 0.31955 0.32128 0.32358 0.32976 0.33106
1781 0.33443 0.33738 0.34332 0.35328 0.35507 0.35954
1782 0.36186 0.36941 0.37224 0.38051 0.38384 0.38848
1783 0.39054 0.39578 0.39945 0.40233 0.40498 0.41040
1784 0.41875 0.42317 0.42485 0.42690 0.43096 0.43866
1785 0.44238 0.44449 0.44708 0.44975 0.45533 0.45871
1786 0.46644 0.46655 0.47148 0.47285 0.48024 0.48060
1787 0.48367 0.48621 0.48817 0.48881 0.49140 0.49854
1788 0.50055 0.50438 0.50629 0.50846 0.51100 0.51287
1789 0.51510 0.52074 0.52234 0.52509 0.52938 0.53125
1790 0.53416 0.53793 0.54077 0.54205 0.54577 0.55314
1791 0.55529 0.55750 0.55967 0.56624 0.57069 0.57174
1792 0.57620 0.58140 0.58502 0.58886 0.59755 0.60119
1793 0.60296 0.60762 0.61064 0.61647 0.61949 0.62742
1794 0.62804 0.63793 0.64655 0.65713 0.66404 0.66468
1795 0.67057 0.67617 0.68912 0.69359 0.69512 0.69898
1796 0.71344 0.71855 0.72165 0.72789 0.73039 0.73929
1797 0.74497 0.74897 0.75054 0.76084 0.76474 0.77288
1798 0.77341 0.78553 0.78742 0.79432 0.79926 0.80644
1799 0.81409 0.81526 0.82513 0.82632 0.83207 0.83902
1800 0.84800 0.85241 0.85624 0.86053 0.86377 0.87741
1801 0.88519 0.88983 0.89244 0.89724 0.90124 0.91111
1802 0.91308 0.92395 0.92913 0.93265 0.94348 0.94946
1803 0.95087 0.95499 0.96050 0.97232 0.97690 0.98225
1804 0.98512 0.98748 0.99803 1.00043 1.00300 1.00395
1805 1.01942 1.02307 1.02887 1.03338 1.03860 1.04553
1806 1.05045 1.06443 1.06871 1.07399 1.07791 1.08701
1807 1.09030 1.09750 1.10511 1.11565 1.11940 1.12477
1808 1.12925 1.13809 1.14510 1.15574 1.15642 1.16408
1809 1.16724 1.17071 1.17275 1.18921 1.18990 1.19486
1810 1.20532 1.20951 1.22316 1.22352 1.23451 1.24057
1811 1.24525 1.25178 1.25668 1.26356 1.28022 1.28332
1812 1.28839 1.29798 1.30428 1.30983 1.31452 1.32216
1813 1.32444 1.33231 1.33857 1.35234 1.35330 1.35444
1814 1.37262 1.37620 1.37755 1.39786 1.40733 1.41180
1815 1.41496 1.41721 1.43570 1.44728 1.47073 1.48014
1816 1.49891 1.50713 1.52284 1.54113 1.54518 1.55036
1817 1.56349 1.57224 1.57713 1.58145 1.58514 1.59180
1818 1.59421 1.60193 1.61122 1.61386 1.61476 1.61963
1819 1.62236 1.62837 1.63269 1.63337 1.64187 1.64245
1820 1.64849 1.65147 1.65415 1.65977 1.67071 1.67660
1821 1.67910 1.68585 1.69057 1.69376 1.70054 1.70682
1822 1.71346 1.71647 1.72519 1.72852 1.73554 1.74122
1823 1.74207 1.74794 1.75369 1.75494 1.76548 1.76663
1824 1.77746 1.78295 1.79022 1.80190 1.80927 1.81494
1825 1.81967 1.82520 1.82831 1.83067 1.83431 1.83561
1826 1.84528 1.84799 1.84990 1.86254 1.86536 1.86886
1827 1.87506 1.88198 1.88716 1.89201 1.89860 1.90039
1828 1.90969 1.91818 1.92676 1.93298 1.93661 1.94208
1829 1.94821 1.95428 1.95702 1.96649 1.97379 1.97873
1830 1.98822 1.99684 2.00530 2.01271 2.02632 2.03558
1831 2.04067 2.04284 2.05302 2.05557 2.06151 2.07023
1832 2.07295 2.07602 2.09673 2.09691 2.10422 2.11533
1833 2.12435 2.12846 2.14226 2.14610 2.15491 2.16675
1834 2.17326 2.17852 2.18253 2.19198 2.20065 2.20319
1835 2.21210 2.22322 2.23633 2.24101 2.25074 2.25307
1836 2.26627 2.27231 2.27806 2.28734 2.30501 2.31151
1837 2.31952 2.32553 2.33467 2.33908 2.34733 2.35405
1838 2.35671 2.36856 2.38391 2.38777 2.39472 2.40429
1839 2.41891 2.43367 2.43790 2.44464 2.46372 2.46949
1840 2.47726 2.48618 2.48965 2.49463 2.50255 2.50629
1841 2.51403 2.52062 2.52664 2.53288 2.54491 2.55379
1842 2.55563 2.56362 2.57978 2.58136 2.58754 2.59132
1843 2.59484 2.61288 2.61641 2.61966 2.63788 2.64071
1844 2.64761 2.65048 2.65472 2.66552 2.67324 2.67451
1845 2.68343 2.68589 2.68988 2.69589 2.70201 2.70779
1846 2.71313 2.72146 2.72453 2.72722 2.73527 2.74137
1847 2.75119 2.75929 2.76403 2.77127 2.77267 2.77818
1848 2.77959 2.78706 2.79184 2.79347 2.80026 2.80794
1849 2.81537 2.82509 2.82841 2.82877 2.83710 2.84265
1850 2.84613 2.85232 2.85497 2.86448 2.87137 2.88324
1851 2.88796 2.89190 2.89588 2.90283 2.91122 2.91696
1852 2.92455 2.93801 2.93860 2.94608 2.96184 2.96428
1853 2.96882 2.97626 2.97730 2.97846 2.99552 2.99632
1854 3.00270 3.00701 3.01635 3.02796 3.03762 3.04440
1855 3.06217 3.07381 3.07834 3.08201 3.09870 3.10428
1856 3.11211 3.11736 3.12075 3.12574 3.13456 3.14221
1857 3.14722 3.15643 3.16396 3.17317 3.17686 3.18996
1858 3.19591 3.20619 3.21224 3.22115 3.23087 3.24125
1859 3.24802 3.25081 3.25283 3.25736 3.25942 3.26884
1860 3.27442 3.27706 3.28215 3.29306 3.29873 3.30281
1861 3.31172 3.31753 3.32221 3.32592 3.33027 3.33569
1862 3.34560 3.35143 3.35419 3.36611 3.37137 3.37583
1863 3.38219 3.38960 3.39353 3.39661 3.40813 3.40861
1864 3.42027 3.42373 3.42910 3.43275 3.44089 3.44512
1865 3.45065 3.45205 3.46141 3.46598 3.46816 3.47060
1866 3.47980 3.48732 3.49660 3.50870 3.51054 3.51645
1867 3.52170 3.52717 3.53754 3.53952 3.54377 3.55032
1868 3.55557 3.56435 3.57007 3.57318 3.57907 3.58664
1869 3.59698 3.60942 3.61382 3.61879 3.63098 3.63358
1870 3.64914 3.65158 3.65683 3.66366 3.67333 3.67838
1871 3.68203 3.68813 3.69776 3.69930 3.70485 3.71930
1872 3.72647 3.73448 3.74808 3.76244 3.76910 3.77802
1873 3.78398 3.79140 3.81501 3.82292 3.83425 3.83595
1874 3.84912 3.85317 3.87049 3.88287 3.88748 3.89537
1875 3.90355 3.91279 3.92275 3.92996 3.93937 3.97182
1876 3.98988 4.00002 4.01545 4.01668 4.04338 4.05021
1877 4.05167 4.05885 4.06944 4.08852 4.10095 4.10282
1878 4.10677 4.13350 4.13933 4.17236 4.18323 4.19293
1879 4.19881 4.21157 4.21880 4.25304 4.25380 4.26279
1880 4.26731 4.26995 4.27958 4.28480 4.29340 4.29607
1881 4.31543 4.31583 4.32792 4.33392 4.34324 4.34974
1882 4.36131 4.37814 4.38277 4.39147 4.40044 4.40889
1883 4.41278 4.41915 4.42887 4.43286 4.43684 4.43981
1884 4.45212 4.47904 4.48430 4.49138 4.50871 4.53262
1885 4.55595 4.56640 4.59794 4.60977 4.62138 4.62964
1886 4.65099 4.66495 4.67849 4.69534 4.70980 4.73033
1887 4.76171 4.77599 4.78997 4.81030 4.81939 4.83077
1888 4.84332 4.85946 4.89706 4.92169 4.94414 4.95421
1889 4.96429 4.96961 4.99701 5.02557 5.04029 5.05074
1890 5.06679 5.10261 5.16002 5.19327 5.24051 5.27774
1891 5.37888 5.42902 5.43555 5.44994 5.47164 5.48160
1892 5.49456 5.52038 5.52709 5.62839 5.67577 5.77377
1893 5.80946 5.81849 5.82589 5.83688 5.85434 5.90422
1894 5.91776 5.93882 6.05547 6.07348 6.14010 6.19001
1895 6.19796 6.24475 6.47553 6.61589 6.65240 6.66364
1896 6.69049 6.70355 6.73262 6.76676 6.87739 6.91168
1897 6.92214 6.93512 6.94369 6.97734 7.01991 7.03678
1898 7.23559 7.25885 7.29825 7.31747 7.38845 7.53383
1899 7.76370 22.35078 22.40109 22.46834 22.55710 22.57287
1900 22.60230 22.61042 22.63566 22.66403 22.70214 22.74396
1901 22.77135 22.78851 22.91129 23.00417 23.00808 23.17773
1902 23.50924 44.20786 44.26965 44.49392
1903 --------------------------------------------------------------
1904
1905 Ground-State Mulliken Net Atomic Charges
1906
1907 Atom Charge (a.u.)
1908 ----------------------------------------
1909 1 Br -0.568519
1910 2 Mg 0.757547
1911 3 O -0.379367
1912 4 C -0.074118
1913 5 H 0.170405
1914 6 H 0.113613
1915 7 C -0.034874
1916 8 H 0.112521
1917 9 H 0.132780
1918 10 C -0.177396
1919 11 H 0.121591
1920 12 H 0.123552
1921 13 C -0.204860
1922 14 H 0.120692
1923 15 H 0.115205
1924 16 O -0.389195
1925 17 C -0.024937
1926 18 H 0.124994
1927 19 H 0.101996
1928 20 C -0.038092
1929 21 H 0.164009
1930 22 H 0.102912
1931 23 C -0.157768
1932 24 H 0.114806
1933 25 H 0.134145
1934 26 C -0.195088
1935 27 H 0.139558
1936 28 H 0.109013
1937 29 C -0.673115
1938 30 H 0.111429
1939 31 C -0.046050
1940 32 H 0.165315
1941 33 C -0.014449
1942 34 H 0.136448
1943 35 C 0.160073
1944 36 C -0.202059
1945 37 H 0.144146
1946 38 C -0.133222
1947 39 H 0.113273
1948 40 C -0.131313
1949 41 H 0.108867
1950 42 C -0.092173
1951 43 H 0.105754
1952 44 C -0.217899
1953 45 H 0.126448
1954 46 O -0.338922
1955 47 C -0.196440
1956 48 H 0.129364
1957 49 H 0.132462
1958 50 H 0.096939
1959 ----------------------------------------
1960 Sum of atomic charges = 0.000000
1961
1962 -----------------------------------------------------------------
1963 Cartesian Multipole Moments
1964 -----------------------------------------------------------------
1965 Charge (ESU x 10^10)
1966 0.0000
1967 Dipole Moment (Debye)
1968 X -6.6323 Y 2.2598 Z 5.0585
1969 Tot 8.6419
1970 Quadrupole Moments (Debye-Ang)
1971 XX -136.2698 XY -10.9508 YY -156.8887
1972 XZ 4.0099 YZ -3.6063 ZZ -151.5234
1973 Octopole Moments (Debye-Ang^2)
1974 XXX -210.1715 XXY -13.2070 XYY -23.1362
1975 YYY -39.2939 XXZ -9.1415 XYZ 21.0445
1976 YYZ 24.2171 XZZ -37.8916 YZZ -25.0491
1977 ZZZ 14.2151
1978 Hexadecapole Moments (Debye-Ang^3)
1979 XXXX -7751.2179 XXXY 5.2499 XXYY -1801.0881
1980 XYYY 181.0142 YYYY -2621.4403 XXXZ 6.0909
1981 XXYZ 34.6251 XYYZ -67.6521 YYYZ -9.5117
1982 XXZZ -1712.8556 XYZZ 49.8974 YYZZ -738.1367
1983 XZZZ -144.8260 YZZZ -63.7847 ZZZZ -1795.6918
1984 -----------------------------------------------------------------
1985 Calculating analytic gradient of the SCF energy
1986 Gradient of SCF Energy
1987 1 2 3 4 5 6
1988 1 0.0005815 0.0070924 0.0010522 0.0000717 0.0001179 0.0000471
1989 2 0.0011402 0.0065166 0.0028505 0.0000801 0.0002039 -0.0000672
1990 3 0.0005497 0.0009254 -0.0020964 0.0003606 -0.0000576 -0.0001135
1991 7 8 9 10 11 12
1992 1 0.0001597 -0.0002202 0.0001667 -0.0001230 -0.0000618 0.0000870
1993 2 -0.0002001 -0.0003015 -0.0000606 -0.0000110 -0.0001414 0.0000008
1994 3 0.0009201 -0.0001101 -0.0004129 -0.0002275 0.0001372 -0.0000169
1995 13 14 15 16 17 18
1996 1 -0.0002533 0.0001978 -0.0000587 -0.0031619 0.0006368 0.0005548
1997 2 -0.0003323 -0.0000251 0.0004128 0.0001097 0.0005053 0.0000308
1998 3 0.0003517 -0.0001110 -0.0000934 -0.0014006 -0.0009958 -0.0005005
1999 19 20 21 22 23 24
2000 1 0.0001729 0.0005313 0.0001369 0.0001429 0.0005472 -0.0001467
2001 2 0.0003450 -0.0004582 0.0001632 0.0000830 0.0000034 -0.0001111
2002 3 -0.0004156 0.0004468 -0.0000276 -0.0000913 -0.0001650 -0.0001163
2003 25 26 27 28 29 30
2004 1 0.0003177 0.0000452 -0.0000252 0.0000872 -0.0098568 0.0007898
2005 2 0.0002002 -0.0002096 0.0000721 0.0000242 -0.0057056 -0.0072460
2006 3 -0.0005234 0.0000248 -0.0000224 0.0000010 -0.0096724 -0.0024917
2007 31 32 33 34 35 36
2008 1 -0.0040400 0.0009964 -0.0094112 0.0001505 -0.0005082 0.0042650
2009 2 0.0001171 -0.0025127 -0.0021831 0.0007774 0.0024629 -0.0024086
2010 3 0.0064801 0.0011678 -0.0026576 0.0041420 0.0039946 -0.0007570
2011 37 38 39 40 41 42
2012 1 -0.0006755 -0.0014309 -0.0001422 0.0005377 -0.0001591 -0.0023280
2013 2 0.0015114 0.0023774 -0.0003738 0.0000451 -0.0000770 -0.0002912
2014 3 -0.0000223 0.0012697 -0.0002428 0.0001580 -0.0001371 -0.0012354
2015 43 44 45 46 47 48
2016 1 0.0001647 0.0030725 -0.0012151 0.0107448 -0.0026879 -0.0009070
2017 2 0.0001840 -0.0024984 -0.0006488 0.0019004 0.0034747 -0.0016892
2018 3 0.0001517 0.0006474 -0.0008225 -0.0030254 0.0067035 -0.0007810
2019 49 50
2020 1 -0.0005102 0.0044542
2021 2 -0.0010642 0.0030244
2022 3 0.0029792 -0.0020686
2023 Max gradient component = 1.074E-02
2024 RMS gradient = 2.478E-03
2025 Gradient time: CPU 1855.25 s wall 119.06 s
2026
2027 Step 3 :
2028 Energy is -3702.2652262889
2029 Maximum Tolerance Converged?
2030 Gradient 2.16598315e-02 5.00000000e-05 false
2031 Displacement 1.32848603e-01 1.20000000e-03 false
2032 Energy change 2.39119287e-03 1.00000000e-06 false
2033
2034
2035 OPTIMIZATION CYCLE: 4
2036
2037 Scaling Magnitude of Eigenvalues
2038 Minimum: -25.00000000 Maximum: 25.00000000
2039 144 Hessian Eigenvalues to form next step
2040 0.00472422 0.00501108 0.00527529 0.00687336 0.00726444
2041 0.00783067 0.00980295 0.01067307 0.01402479 0.01617700
2042 0.01718129 0.01887025 0.01948657 0.01989128 0.02006939
2043 0.02048454 0.02111517 0.02154050 0.02230772 0.02292663
2044 0.02307586 0.02320372 0.02338528 0.02614898 0.02655521
2045 0.02720030 0.02912666 0.03150393 0.03285085 0.03537943
2046 0.03666177 0.03927070 0.04079701 0.04660371 0.04807367
2047 0.04821605 0.05066665 0.05079987 0.05179819 0.05313284
2048 0.05458789 0.05633861 0.05648861 0.05810155 0.05856602
2049 0.06081299 0.06096426 0.06232717 0.06356345 0.06397236
2050 0.06809171 0.06861421 0.06954280 0.06996332 0.06999162
2051 0.08755378 0.08773229 0.08851674 0.08920168 0.08982156
2052 0.09088999 0.09703490 0.09797715 0.09916568 0.10380335
2053 0.10616370 0.10749980 0.11217408 0.11420206 0.11454807
2054 0.12715517 0.12987858 0.13465143 0.15949315 0.15989855
2055 0.15999914 0.15999985 0.15999997 0.15999999 0.16000699
2056 0.16072234 0.16274603 0.16575118 0.18672118 0.19077763
2057 0.19477835 0.20265505 0.20831172 0.21351012 0.21985237
2058 0.22025485 0.23402601 0.24711540 0.24961857 0.25542448
2059 0.27077356 0.27825527 0.28085838 0.28314334 0.29211101
2060 0.29781853 0.29872648 0.32230681 0.32520792 0.32611074
2061 0.32671014 0.33588837 0.34180684 0.34307763 0.34386413
2062 0.34454066 0.34694194 0.34751284 0.34754917 0.34807792
2063 0.34839393 0.34904691 0.34944876 0.34970534 0.35000775
2064 0.35019323 0.35033584 0.35060550 0.35134436 0.35684020
2065 0.35686470 0.35702352 0.35755914 0.36458100 0.36488586
2066 0.36794651 0.37344630 0.37567892 0.38012272 0.40842765
2067 0.41522612 0.43919864 0.45814515 0.45870364 0.46716554
2068 0.49545255 0.50604648 0.52612038 0.77659329
2069
2070 Minimum Search taking a RFO step
2071 Searching for Lambda that minimizes along all modes
2072 Value of Lambda -0.00610385
2073 Norm of Stepsize 0.30670988
2074 RMS of Stepsize 0.02555916
2075
2076 Performing Iterative Coordinate Back-Transformation
2077
2078 Starting from Previous Position
2079
2080 iter: 0 rms: 1.2090086636e-01 maxdev: 3.2724103242e-01
2081 iter: 1 rms: 3.1465733609e-03 maxdev: 1.1064153289e-02
2082 iter: 2 rms: 2.7947990436e-06 maxdev: 1.4780986779e-05
2083 iter: 3 rms: 4.5449195265e-12 maxdev: 2.6424229489e-11 Success!
2084
2085 Finished Iterative Coordinate Back-Transformation
2086 ----------------------------------------------------------------
2087 Standard Nuclear Orientation (Angstroms)
2088 I Atom X Y Z
2089 ----------------------------------------------------------------
2090 1 Br -0.8886452233 -1.9574795197 -1.4153717366
2091 2 Mg -1.2401648931 0.1170640499 -0.1659531219
2092 3 O -3.3123650541 0.3396581418 -0.0666881224
2093 4 C -4.1761733296 -0.0744171019 -1.1383737129
2094 5 H -3.5574779305 -0.5629439464 -1.8890739382
2095 6 H -4.9010514191 -0.7959589839 -0.7504282584
2096 7 C -3.8536897779 1.5096617571 0.5764863197
2097 8 H -4.1204793290 1.2498675230 1.6013660012
2098 9 H -3.0645107498 2.2627293263 0.5877565945
2099 10 C -4.8408040770 1.2093742791 -1.5901986997
2100 11 H -5.7678434732 1.0290780112 -2.1317265596
2101 12 H -4.1635749710 1.7712091107 -2.2352162857
2102 13 C -5.0582851076 1.9385716699 -0.2629930184
2103 14 H -5.1035350524 3.0198748039 -0.3788098952
2104 15 H -5.9882055141 1.6107644148 0.2032681156
2105 16 O -0.9204541156 -0.3813607834 1.8159488846
2106 17 C 0.3359243934 -0.0246869336 2.4294426517
2107 18 H 0.7211734371 0.8608807561 1.9365523885
2108 19 H 0.1425834614 0.1983035782 3.4830515420
2109 20 C -1.1814972297 -1.7345361929 2.2405624683
2110 21 H -1.8661054183 -2.1783589222 1.5206101798
2111 22 H -1.6586849312 -1.6862925262 3.2227322852
2112 23 C 1.1977281846 -1.2628454851 2.2529092016
2113 24 H 1.9623525836 -1.3341079987 3.0240934192
2114 25 H 1.7000201144 -1.2279686441 1.2875568473
2115 26 C 0.1839507451 -2.4241555300 2.2981618418
2116 27 H 0.3147796017 -3.0840651185 1.4431848119
2117 28 H 0.2765402979 -3.0141321324 3.2091343723
2118 29 C -0.5051013760 2.0334241491 -0.7705005504
2119 30 H -0.6511909311 2.8278762442 -0.0447969369
2120 31 C 0.8785620718 1.5355211894 -0.8862480386
2121 32 H 0.9951813888 0.8402642940 -1.7131429851
2122 33 C 2.0235955615 1.6139137131 -0.1774971277
2123 34 H -0.9131059644 2.3395782105 -1.7345971953
2124 35 C 3.1756166165 0.7072980848 -0.4111132585
2125 36 C 3.0638848611 -0.4849758767 -1.1402290812
2126 37 H 2.1082424944 -0.7965384901 -1.5415388805
2127 38 C 4.1508232639 -1.3183595274 -1.3249438378
2128 39 H 4.0227619516 -2.2334172690 -1.8902570810
2129 40 C 5.3871176913 -1.0017312514 -0.7773052059
2130 41 H 6.2355368017 -1.6591104208 -0.9177885310
2131 42 C 5.5107439647 0.1630541228 -0.0395267248
2132 43 H 6.4641879856 0.4288256367 0.4014969818
2133 44 C 4.4235040498 1.0035998183 0.1432785829
2134 45 H 4.5380601533 1.9097997929 0.7198329777
2135 46 O 2.3320565694 2.4615311472 0.8691726099
2136 47 C 1.5740081763 3.6138251926 1.1311861976
2137 48 H 2.1183532643 4.1581692483 1.9020644178
2138 49 H 1.4741592415 4.2404654776 0.2403830622
2139 50 H 0.5759430602 3.3785437885 1.5080857649
2140 ----------------------------------------------------------------
2141 Molecular Point Group C1 NOp = 1
2142 Largest Abelian Subgroup C1 NOp = 1
2143 Nuclear Repulsion Energy = 2686.48947984 hartrees
2144 There are 103 alpha and 103 beta electrons
2145 Applying Cartesian multipole field
2146 Component Value
2147 --------- -----
2148 (2,0,0) 1.00000E-12
2149 (0,2,0) 2.00000E-11
2150 (0,0,2) -3.00000E-11
2151 Nucleus-field energy = 6.6055180254e-09 hartrees
2152 Requested basis set is def2-TZVP
2153 There are 367 shells and 893 basis functions
2154 A cutoff of 1.0D-12 yielded 43958 shell pairs
2155 There are 248090 function pairs ( 309966 Cartesian)
2156 Smallest overlap matrix eigenvalue = 7.16E-06
2157 Guess MOs from SCF MO coefficient file
2158
2159 -----------------------------------------------------------------------
2160 General SCF calculation program by
2161 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
2162 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
2163 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
2164 Bang C. Huynh
2165 -----------------------------------------------------------------------
2166 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
2167 Correlation: 1.0000 wB97X-D
2168 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
2169 Dispersion: Grimme D
2170 A restricted SCF calculation will be
2171 performed using DIIS
2172 SCF converges when DIIS error is below 1.0e-08
2173 ---------------------------------------
2174 Cycle Energy DIIS error
2175 ---------------------------------------
2176 1 -3702.2534187054 3.59e-04
2177 2 -3702.2679689224 6.17e-05
2178 3 -3702.2689617060 2.64e-05
2179 4 -3702.2690476331 1.60e-05
2180 5 -3702.2690785803 4.68e-06
2181 6 -3702.2690808423 1.38e-06
2182 7 -3702.2690811150 6.21e-07
2183 8 -3702.2690811629 1.58e-07
2184 9 -3702.2690811667 5.59e-08
2185 10 -3702.2690811678 2.76e-08
2186 11 -3702.2690811682 1.05e-08
2187 12 -3702.2690811682 4.03e-09 Convergence criterion met
2188 ---------------------------------------
2189 SCF time: CPU 7919.06s wall 511.00s
2190 SCF energy = -3702.26908117
2191 Total energy = -3702.26908117
2192
2193 --------------------------------------------------------------
2194
2195 Orbital Energies (a.u.)
2196 --------------------------------------------------------------
2197
2198 Alpha MOs
2199 -- Occupied --
2200 -483.04711 -62.59639 -56.38545 -56.38493 -56.38489 -46.92264
2201 -19.30730 -19.30552 -19.25634 -10.35911 -10.35425 -10.35107
2202 -10.34856 -10.32054 -10.31172 -10.31135 -10.30770 -10.29237
2203 -10.28986 -10.27814 -10.26584 -10.26547 -10.26385 -10.26218
2204 -10.26217 -10.26005 -10.22589 -8.73757 -6.55277 -6.55101
2205 -6.55091 -3.18253 -2.65769 -2.65713 -2.65705 -2.65561
2206 -2.65561 -1.91454 -1.91409 -1.91094 -1.18676 -1.18482
2207 -1.14352 -0.94213 -0.91709 -0.89899 -0.87631 -0.87227
2208 -0.86145 -0.82901 -0.82059 -0.79550 -0.78545 -0.72736
2209 -0.72285 -0.72112 -0.71985 -0.70327 -0.68286 -0.66621
2210 -0.63430 -0.62811 -0.62669 -0.62077 -0.60548 -0.60089
2211 -0.56713 -0.56534 -0.55038 -0.54525 -0.54040 -0.53965
2212 -0.52955 -0.52477 -0.51136 -0.50956 -0.50798 -0.49118
2213 -0.48236 -0.48083 -0.46698 -0.46439 -0.46120 -0.45432
2214 -0.45105 -0.44752 -0.44216 -0.44180 -0.42811 -0.42067
2215 -0.41297 -0.40880 -0.40293 -0.39946 -0.39044 -0.38322
2216 -0.35968 -0.34139 -0.32500 -0.32273 -0.31653 -0.31094
2217 -0.22946
2218 -- Virtual --
2219 0.05607 0.07296 0.07967 0.09560 0.10478 0.11072
2220 0.12038 0.12863 0.13213 0.13616 0.14107 0.14451
2221 0.14756 0.15052 0.15246 0.15683 0.16224 0.16918
2222 0.17134 0.17511 0.17702 0.18200 0.18461 0.18849
2223 0.19063 0.19462 0.19753 0.19823 0.20167 0.20223
2224 0.21304 0.22063 0.22314 0.22779 0.22957 0.23355
2225 0.23514 0.23935 0.24792 0.25036 0.25637 0.26187
2226 0.26439 0.26803 0.27189 0.27507 0.27658 0.28256
2227 0.28537 0.28890 0.29847 0.30325 0.30714 0.30862
2228 0.31615 0.31840 0.32025 0.32258 0.32792 0.32996
2229 0.33339 0.33520 0.34317 0.35029 0.35447 0.36018
2230 0.36112 0.36454 0.36877 0.38038 0.38300 0.38746
2231 0.39056 0.39449 0.39871 0.40174 0.40545 0.41125
2232 0.41678 0.42217 0.42345 0.42801 0.43257 0.43856
2233 0.44141 0.44351 0.44711 0.44843 0.45569 0.45624
2234 0.46498 0.46648 0.47065 0.47104 0.47893 0.47926
2235 0.48285 0.48498 0.48674 0.48923 0.49051 0.49674
2236 0.49861 0.50331 0.50451 0.50722 0.50973 0.51242
2237 0.51312 0.51771 0.51977 0.52331 0.52579 0.52879
2238 0.53212 0.53654 0.53962 0.54012 0.54595 0.54796
2239 0.55134 0.55384 0.55733 0.56487 0.56795 0.57106
2240 0.57183 0.58184 0.58290 0.58661 0.59643 0.59808
2241 0.60036 0.60315 0.61221 0.61580 0.61746 0.62288
2242 0.62544 0.63146 0.64350 0.65383 0.65636 0.66321
2243 0.66455 0.66811 0.68347 0.68632 0.69279 0.69611
2244 0.70714 0.71685 0.72120 0.72652 0.72862 0.73516
2245 0.74121 0.74644 0.75284 0.75940 0.76206 0.76973
2246 0.77454 0.78227 0.78625 0.78894 0.79670 0.79851
2247 0.80625 0.81529 0.81997 0.82377 0.83057 0.84294
2248 0.84670 0.84856 0.85524 0.85637 0.86389 0.86758
2249 0.87755 0.88356 0.88657 0.89256 0.89805 0.90315
2250 0.90971 0.92251 0.92869 0.93187 0.93835 0.94601
2251 0.95198 0.95334 0.96258 0.96855 0.97338 0.97548
2252 0.98147 0.98276 0.99114 0.99580 0.99954 1.00349
2253 1.01347 1.02068 1.02286 1.03077 1.03318 1.03825
2254 1.04741 1.06012 1.06537 1.06878 1.07739 1.09024
2255 1.09288 1.09425 1.10352 1.10912 1.11300 1.12293
2256 1.12735 1.13220 1.14475 1.15085 1.15352 1.15660
2257 1.16598 1.16953 1.17299 1.18202 1.18687 1.19255
2258 1.19837 1.20776 1.21487 1.22147 1.22745 1.23699
2259 1.24364 1.24731 1.25447 1.26065 1.27377 1.27811
2260 1.28762 1.29175 1.29818 1.30216 1.30878 1.31957
2261 1.32103 1.32485 1.33384 1.34285 1.34872 1.35178
2262 1.36885 1.37660 1.37892 1.39545 1.40257 1.40813
2263 1.40926 1.41585 1.42984 1.43456 1.46454 1.47429
2264 1.49790 1.50545 1.52165 1.53779 1.54162 1.55018
2265 1.56388 1.56810 1.57265 1.58249 1.58380 1.59047
2266 1.59659 1.59969 1.60550 1.61043 1.61193 1.61301
2267 1.62142 1.62433 1.62728 1.63182 1.63911 1.64189
2268 1.64625 1.64947 1.65277 1.66269 1.66816 1.67123
2269 1.67735 1.67869 1.68729 1.68858 1.69682 1.70511
2270 1.71004 1.71377 1.72239 1.72776 1.73354 1.73936
2271 1.74135 1.74226 1.74706 1.75388 1.76153 1.76981
2272 1.77626 1.78120 1.79018 1.79674 1.80768 1.81154
2273 1.81703 1.82242 1.82484 1.83092 1.83173 1.83479
2274 1.83978 1.84268 1.84807 1.85984 1.86130 1.86542
2275 1.86918 1.87804 1.88237 1.88869 1.89283 1.90117
2276 1.90942 1.91322 1.91934 1.92601 1.93129 1.93767
2277 1.93941 1.94645 1.95291 1.96233 1.96519 1.97388
2278 1.98298 1.99602 1.99643 2.00832 2.01381 2.02481
2279 2.03092 2.03605 2.04130 2.05471 2.05900 2.06528
2280 2.06991 2.07465 2.08983 2.09429 2.10137 2.11196
2281 2.11959 2.12365 2.13716 2.14063 2.15363 2.15970
2282 2.16900 2.17277 2.18588 2.19059 2.19301 2.19827
2283 2.20958 2.22247 2.22935 2.23183 2.24759 2.25056
2284 2.26175 2.26878 2.27515 2.28513 2.29603 2.30530
2285 2.31568 2.32357 2.32705 2.33364 2.34667 2.34969
2286 2.35488 2.36487 2.38138 2.38586 2.39301 2.40206
2287 2.41761 2.42218 2.43061 2.44026 2.45836 2.46629
2288 2.47305 2.48192 2.48340 2.48893 2.49553 2.49991
2289 2.50775 2.51458 2.52218 2.52722 2.54251 2.54742
2290 2.55420 2.55834 2.57330 2.57701 2.58193 2.58677
2291 2.59082 2.60426 2.61603 2.61856 2.63352 2.63967
2292 2.64342 2.64735 2.65196 2.66341 2.66922 2.67572
2293 2.67815 2.68040 2.68511 2.69073 2.70080 2.70750
2294 2.71168 2.71577 2.71970 2.72411 2.72740 2.73566
2295 2.75092 2.75516 2.75703 2.76696 2.77113 2.77702
2296 2.78115 2.78317 2.78954 2.79257 2.80008 2.80870
2297 2.80979 2.81333 2.82492 2.82890 2.83241 2.83861
2298 2.84186 2.84389 2.85083 2.86095 2.87129 2.88001
2299 2.88579 2.89087 2.89436 2.89693 2.90493 2.91152
2300 2.92221 2.93293 2.93634 2.94060 2.95775 2.95914
2301 2.96607 2.96922 2.97607 2.97720 2.98865 2.99313
2302 2.99991 3.00365 3.01411 3.02112 3.03521 3.03768
2303 3.05656 3.06830 3.07203 3.07583 3.09824 3.10287
2304 3.10865 3.11209 3.11272 3.12092 3.13092 3.13918
2305 3.14571 3.15616 3.15995 3.17213 3.17677 3.18573
2306 3.19023 3.20119 3.20558 3.21950 3.22784 3.24061
2307 3.24528 3.25105 3.25330 3.25798 3.25968 3.26155
2308 3.26700 3.27526 3.28482 3.28669 3.29258 3.29830
2309 3.30860 3.31241 3.31921 3.32592 3.32907 3.33326
2310 3.34327 3.35050 3.35377 3.36302 3.36437 3.37019
2311 3.37719 3.38884 3.39285 3.39852 3.40250 3.40501
2312 3.41237 3.41993 3.42582 3.42807 3.43573 3.44088
2313 3.44401 3.44867 3.45053 3.46343 3.46438 3.47261
2314 3.47757 3.48472 3.49516 3.49897 3.50635 3.50878
2315 3.51585 3.52045 3.53264 3.53322 3.53807 3.54101
2316 3.55137 3.55912 3.56343 3.56699 3.57739 3.58204
2317 3.58918 3.60407 3.61354 3.61766 3.62705 3.63365
2318 3.64167 3.64780 3.65359 3.65904 3.66649 3.67803
2319 3.68100 3.68823 3.69052 3.69577 3.70269 3.71755
2320 3.71975 3.72844 3.74704 3.75585 3.76232 3.77472
2321 3.77808 3.78833 3.81200 3.82190 3.82842 3.82941
2322 3.84540 3.84633 3.86104 3.87988 3.88200 3.89327
2323 3.90482 3.91118 3.91581 3.92485 3.93753 3.96383
2324 3.98746 3.99399 4.01500 4.01912 4.03734 4.04603
2325 4.05115 4.05494 4.06465 4.08200 4.09992 4.10207
2326 4.10641 4.12961 4.13826 4.16675 4.17867 4.18906
2327 4.19302 4.20829 4.21444 4.24847 4.25411 4.26078
2328 4.26313 4.26579 4.27766 4.28046 4.29099 4.29320
2329 4.31078 4.31705 4.32264 4.33257 4.34402 4.34792
2330 4.35230 4.37487 4.37692 4.38263 4.39283 4.40573
2331 4.40907 4.41261 4.42503 4.42941 4.43210 4.43741
2332 4.44398 4.47200 4.48241 4.48559 4.50603 4.53850
2333 4.55036 4.56664 4.60078 4.60870 4.62049 4.63069
2334 4.64223 4.66184 4.67909 4.69060 4.70821 4.72538
2335 4.75802 4.77612 4.78088 4.80468 4.81289 4.82782
2336 4.84143 4.85494 4.89327 4.91635 4.93507 4.95039
2337 4.95949 4.96570 4.99609 5.02207 5.02775 5.04522
2338 5.05880 5.08761 5.15204 5.18638 5.23045 5.27096
2339 5.37035 5.42930 5.43434 5.45364 5.46841 5.48035
2340 5.48881 5.51557 5.53414 5.61950 5.67154 5.75681
2341 5.80003 5.81642 5.82262 5.83156 5.85137 5.89375
2342 5.92845 5.93411 6.05423 6.07604 6.13822 6.18821
2343 6.19718 6.23335 6.46674 6.60926 6.64624 6.65546
2344 6.68071 6.69495 6.72247 6.77982 6.87122 6.90785
2345 6.91714 6.92543 6.93729 6.97339 7.01716 7.03356
2346 7.22947 7.25568 7.29846 7.31778 7.39036 7.52276
2347 7.75703 22.31963 22.40009 22.46190 22.53878 22.56516
2348 22.59592 22.60533 22.62601 22.65918 22.69629 22.73163
2349 22.76291 22.77940 22.90393 22.97045 22.99312 23.17829
2350 23.49138 44.19668 44.26281 44.48058
2351 --------------------------------------------------------------
2352
2353 Ground-State Mulliken Net Atomic Charges
2354
2355 Atom Charge (a.u.)
2356 ----------------------------------------
2357 1 Br -0.569639
2358 2 Mg 0.776493
2359 3 O -0.383383
2360 4 C -0.074335
2361 5 H 0.171045
2362 6 H 0.113376
2363 7 C -0.035504
2364 8 H 0.112133
2365 9 H 0.135212
2366 10 C -0.177698
2367 11 H 0.121701
2368 12 H 0.124201
2369 13 C -0.204918
2370 14 H 0.121296
2371 15 H 0.114959
2372 16 O -0.392031
2373 17 C -0.055388
2374 18 H 0.150353
2375 19 H 0.104833
2376 20 C -0.040299
2377 21 H 0.165313
2378 22 H 0.103854
2379 23 C -0.168903
2380 24 H 0.115435
2381 25 H 0.143074
2382 26 C -0.196609
2383 27 H 0.138802
2384 28 H 0.109465
2385 29 C -0.674111
2386 30 H 0.109783
2387 31 C -0.073225
2388 32 H 0.169007
2389 33 C 0.013456
2390 34 H 0.134301
2391 35 C 0.184188
2392 36 C -0.239155
2393 37 H 0.157231
2394 38 C -0.126210
2395 39 H 0.112798
2396 40 C -0.136103
2397 41 H 0.108446
2398 42 C -0.089488
2399 43 H 0.106099
2400 44 C -0.224482
2401 45 H 0.125284
2402 46 O -0.343628
2403 47 C -0.189189
2404 48 H 0.126831
2405 49 H 0.132030
2406 50 H 0.093297
2407 ----------------------------------------
2408 Sum of atomic charges = 0.000000
2409
2410 -----------------------------------------------------------------
2411 Cartesian Multipole Moments
2412 -----------------------------------------------------------------
2413 Charge (ESU x 10^10)
2414 0.0000
2415 Dipole Moment (Debye)
2416 X -6.8025 Y 2.0285 Z 5.2015
2417 Tot 8.8002
2418 Quadrupole Moments (Debye-Ang)
2419 XX -136.4695 XY -10.8366 YY -156.7204
2420 XZ 3.4746 YZ -4.3549 ZZ -151.7386
2421 Octopole Moments (Debye-Ang^2)
2422 XXX -211.0921 XXY -11.3644 XYY -23.1862
2423 YYY -42.9840 XXZ -9.0303 XYZ 20.9262
2424 YYZ 25.0605 XZZ -40.8423 YZZ -27.1492
2425 ZZZ 20.1823
2426 Hexadecapole Moments (Debye-Ang^3)
2427 XXXX -7881.7132 XXXY -26.3862 XXYY -1831.2815
2428 XYYY 136.9034 YYYY -2677.5012 XXXZ 43.3112
2429 XXYZ 42.9226 XYYZ -53.4763 YYYZ 11.7441
2430 XXZZ -1755.0805 XYZZ 32.1095 YYZZ -754.7356
2431 XZZZ -95.8534 YZZZ -43.2585 ZZZZ -1825.6908
2432 -----------------------------------------------------------------
2433 Calculating analytic gradient of the SCF energy
2434 Gradient of SCF Energy
2435 1 2 3 4 5 6
2436 1 0.0002692 0.0032885 0.0003254 0.0001427 0.0001061 0.0000371
2437 2 0.0001849 -0.0011156 0.0024136 0.0001456 0.0001291 -0.0001057
2438 3 -0.0003186 0.0022899 -0.0016548 0.0006067 -0.0000711 -0.0001550
2439 7 8 9 10 11 12
2440 1 0.0002007 -0.0001271 -0.0001996 0.0000243 -0.0000418 -0.0000545
2441 2 -0.0004817 -0.0001060 -0.0000312 0.0000898 -0.0000768 0.0000023
2442 3 0.0004915 -0.0000844 -0.0000657 -0.0002138 0.0001261 -0.0000291
2443 13 14 15 16 17 18
2444 1 -0.0001706 0.0001137 -0.0000329 -0.0025998 0.0014944 -0.0007104
2445 2 -0.0002264 0.0000195 0.0002742 0.0000253 0.0013441 -0.0017460
2446 3 0.0001529 -0.0001182 -0.0000238 -0.0002309 -0.0009609 0.0014844
2447 19 20 21 22 23 24
2448 1 -0.0000493 0.0010436 -0.0000634 0.0002255 -0.0003196 -0.0000014
2449 2 -0.0000255 -0.0006073 0.0001093 -0.0000380 -0.0001929 -0.0000345
2450 3 -0.0001553 0.0004304 0.0000316 -0.0000201 -0.0001632 -0.0001167
2451 25 26 27 28 29 30
2452 1 -0.0003229 0.0000004 -0.0000504 0.0000099 -0.0048044 0.0003332
2453 2 -0.0003048 -0.0002269 -0.0000139 0.0001191 0.0001193 -0.0028516
2454 3 0.0007799 0.0000046 -0.0000077 0.0001248 -0.0080448 0.0003043
2455 31 32 33 34 35 36
2456 1 -0.0033213 0.0002840 -0.0030439 0.0002954 -0.0000706 0.0018117
2457 2 0.0003451 -0.0008005 -0.0017500 0.0014732 0.0008982 -0.0011613
2458 3 0.0042196 0.0011195 -0.0012646 0.0009353 0.0014407 -0.0017924
2459 37 38 39 40 41 42
2460 1 0.0006053 -0.0013465 -0.0001676 0.0009657 -0.0001053 -0.0004179
2461 2 -0.0002177 0.0002552 -0.0000607 0.0000992 0.0000727 -0.0004854
2462 3 0.0000290 -0.0000330 -0.0000101 0.0004100 -0.0000189 -0.0002888
2463 43 44 45 46 47 48
2464 1 -0.0000211 -0.0000861 -0.0002353 0.0065924 -0.0010000 -0.0000112
2465 2 0.0002171 -0.0006966 0.0002715 0.0039130 0.0009872 -0.0007664
2466 3 0.0001065 0.0007868 0.0000147 -0.0043913 0.0041132 0.0004401
2467 49 50
2468 1 0.0004229 0.0007829
2469 2 0.0002460 0.0003685
2470 3 0.0003813 -0.0005903
2471 Max gradient component = 8.045E-03
2472 RMS gradient = 1.431E-03
2473 Gradient time: CPU 1801.81 s wall 115.64 s
2474
2475 Step 4 :
2476 Energy is -3702.2690811682
2477 Maximum Tolerance Converged?
2478 Gradient 1.28133330e-02 5.00000000e-05 false
2479 Displacement 9.02432080e-02 1.20000000e-03 false
2480 Energy change 3.85487923e-03 1.00000000e-06 false
2481
2482
2483 OPTIMIZATION CYCLE: 5
2484
2485 Scaling Magnitude of Eigenvalues
2486 Minimum: -25.00000000 Maximum: 25.00000000
2487 144 Hessian Eigenvalues to form next step
2488 0.00474025 0.00510988 0.00527531 0.00630034 0.00689405
2489 0.00782178 0.00979517 0.01069292 0.01390525 0.01486259
2490 0.01621124 0.01887109 0.01953545 0.01989092 0.02031895
2491 0.02048419 0.02112553 0.02154102 0.02230834 0.02292659
2492 0.02307580 0.02320380 0.02338527 0.02610387 0.02654828
2493 0.02720042 0.02898364 0.03145457 0.03285082 0.03543234
2494 0.03665918 0.03915190 0.04027882 0.04659077 0.04817790
2495 0.04992072 0.05063915 0.05133162 0.05179713 0.05313439
2496 0.05580144 0.05634805 0.05662788 0.05809333 0.05857045
2497 0.06095804 0.06228018 0.06263942 0.06366630 0.06400201
2498 0.06860654 0.06889178 0.06954255 0.06997537 0.07009354
2499 0.08759589 0.08773157 0.08851303 0.08919685 0.08981924
2500 0.09089033 0.09709653 0.09744921 0.09915918 0.10380644
2501 0.10625856 0.10749946 0.11180029 0.11420146 0.11456660
2502 0.12843926 0.13200595 0.13446982 0.15799294 0.15980966
2503 0.15999967 0.15999997 0.15999999 0.16000548 0.16011678
2504 0.16030195 0.16453343 0.17823342 0.18758158 0.19392921
2505 0.19589660 0.20266188 0.21047039 0.21366134 0.21963654
2506 0.22026414 0.23080445 0.24873260 0.25158645 0.26747638
2507 0.27250882 0.27939176 0.28085124 0.28314710 0.29302546
2508 0.29781662 0.29872593 0.32131402 0.32602405 0.32660608
2509 0.32682521 0.33422735 0.34237800 0.34306913 0.34386410
2510 0.34453949 0.34694131 0.34751459 0.34754917 0.34839386
2511 0.34852591 0.34904667 0.34944866 0.34970363 0.35000782
2512 0.35019252 0.35033569 0.35060585 0.35425615 0.35683972
2513 0.35687395 0.35702013 0.35846056 0.36450094 0.36486867
2514 0.36794638 0.37361906 0.37581419 0.38012281 0.40733048
2515 0.41005372 0.43899134 0.45558576 0.45830102 0.46724899
2516 0.49432216 0.50503821 0.52367115 0.60537729
2517
2518 Minimum Search taking a RFO step
2519 Searching for Lambda that minimizes along all modes
2520 Value of Lambda -0.00433363
2521 Norm of Stepsize 0.46301478
2522 RMS of Stepsize 0.03858457
2523
2524 Performing Iterative Coordinate Back-Transformation
2525
2526 Starting from Previous Position
2527
2528 iter: 0 rms: 9.6794704706e-02 maxdev: 4.0787651606e-01
2529 iter: 1 rms: 6.4478755337e-03 maxdev: 3.4449062295e-02
2530 iter: 2 rms: 5.1009075333e-05 maxdev: 3.3749935473e-04
2531 iter: 3 rms: 2.7346102927e-09 maxdev: 1.8871508621e-08 Success!
2532
2533 Finished Iterative Coordinate Back-Transformation
2534 ----------------------------------------------------------------
2535 Standard Nuclear Orientation (Angstroms)
2536 I Atom X Y Z
2537 ----------------------------------------------------------------
2538 1 Br -0.9153130263 -1.9208368028 -1.4734738689
2539 2 Mg -1.2468371275 0.1410362925 -0.1922682133
2540 3 O -3.3235324026 0.3451689694 -0.0599702530
2541 4 C -4.1987242210 -0.0701349858 -1.1229379672
2542 5 H -3.5890796093 -0.5613912335 -1.8790937188
2543 6 H -4.9200475627 -0.7900204844 -0.7252810021
2544 7 C -3.8589149698 1.5169273823 0.5859984612
2545 8 H -4.1100048862 1.2609149098 1.6157983233
2546 9 H -3.0712598117 2.2720928950 0.5855080260
2547 10 C -4.8684416791 1.2131613610 -1.5684217518
2548 11 H -5.7995609747 1.0325115012 -2.1028022874
2549 12 H -4.1978428307 1.7769779610 -2.2186746717
2550 13 C -5.0759341603 1.9391253738 -0.2382580466
2551 14 H -5.1322172746 3.0203166568 -0.3499644889
2552 15 H -5.9970661144 1.6008139154 0.2382673957
2553 16 O -0.9042732668 -0.3908605914 1.7791860796
2554 17 C 0.3407062555 -0.0238738204 2.4059496578
2555 18 H 0.7068511228 0.8857333141 1.9356663521
2556 19 H 0.1412434531 0.1650449930 3.4655590941
2557 20 C -1.1456052144 -1.7563311638 2.1695479680
2558 21 H -1.8212345879 -2.1943721942 1.4374701102
2559 22 H -1.6253032316 -1.7414645466 3.1519074870
2560 23 C 1.2269654692 -1.2382525051 2.1954330277
2561 24 H 1.9930782802 -1.3150797685 2.9649655714
2562 25 H 1.7281036302 -1.1651117815 1.2305794998
2563 26 C 0.2341556467 -2.4198787798 2.2088950304
2564 27 H 0.3778252423 -3.0536698661 1.3363625199
2565 28 H 0.3381119006 -3.0335714929 3.1027444874
2566 29 C -0.4628431629 2.0682359563 -0.7484696039
2567 30 H -0.6061733485 2.8772308904 -0.0334875398
2568 31 C 0.9139709573 1.5590978557 -0.8858326623
2569 32 H 1.0337365687 0.9045224938 -1.7461072955
2570 33 C 2.0310457588 1.5990906443 -0.1345853579
2571 34 H -0.8676256124 2.3671462508 -1.7200333870
2572 35 C 3.1726323598 0.6896107235 -0.3522144546
2573 36 C 3.0236834528 -0.5441300832 -0.9936919012
2574 37 H 2.0474203179 -0.8802435172 -1.3227965201
2575 38 C 4.1082391392 -1.3837536767 -1.1802808498
2576 39 H 3.9605846491 -2.3331417718 -1.6794849026
2577 40 C 5.3669324342 -1.0273497504 -0.7142199291
2578 41 H 6.2117798266 -1.6898648980 -0.8537742348
2579 42 C 5.5227267457 0.1819809650 -0.0566505338
2580 43 H 6.4955424087 0.4750948422 0.3192085220
2581 44 C 4.4404487534 1.0297010844 0.1238367001
2582 45 H 4.5779443280 1.9723882162 0.6348874312
2583 46 O 2.2602393987 2.4051629170 0.9595670856
2584 47 C 1.5409904004 3.5999349039 1.0996788741
2585 48 H 2.0556220217 4.1723896906 1.8723016661
2586 49 H 1.5328500155 4.1714475315 0.1649920094
2587 50 H 0.5088506568 3.4257581008 1.4224637988
2588 ----------------------------------------------------------------
2589 Molecular Point Group C1 NOp = 1
2590 Largest Abelian Subgroup C1 NOp = 1
2591 Nuclear Repulsion Energy = 2693.10679928 hartrees
2592 There are 103 alpha and 103 beta electrons
2593 Applying Cartesian multipole field
2594 Component Value
2595 --------- -----
2596 (2,0,0) 1.00000E-12
2597 (0,2,0) 2.00000E-11
2598 (0,0,2) -3.00000E-11
2599 Nucleus-field energy = 7.5727518771e-09 hartrees
2600 Requested basis set is def2-TZVP
2601 There are 367 shells and 893 basis functions
2602 A cutoff of 1.0D-12 yielded 44138 shell pairs
2603 There are 249324 function pairs ( 311626 Cartesian)
2604 Smallest overlap matrix eigenvalue = 6.85E-06
2605 Guess MOs from SCF MO coefficient file
2606
2607 -----------------------------------------------------------------------
2608 General SCF calculation program by
2609 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
2610 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
2611 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
2612 Bang C. Huynh
2613 -----------------------------------------------------------------------
2614 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
2615 Correlation: 1.0000 wB97X-D
2616 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
2617 Dispersion: Grimme D
2618 A restricted SCF calculation will be
2619 performed using DIIS
2620 SCF converges when DIIS error is below 1.0e-08
2621 ---------------------------------------
2622 Cycle Energy DIIS error
2623 ---------------------------------------
2624 1 -3702.2490499571 4.31e-04
2625 2 -3702.2700841306 7.43e-05
2626 3 -3702.2715779985 3.01e-05
2627 4 -3702.2716832915 2.34e-05
2628 5 -3702.2717464403 4.47e-06
2629 6 -3702.2717491267 1.73e-06
2630 7 -3702.2717495890 7.05e-07
2631 8 -3702.2717496508 2.21e-07
2632 9 -3702.2717496591 7.57e-08
2633 10 -3702.2717496614 3.14e-08
2634 11 -3702.2717496619 1.42e-08
2635 12 -3702.2717496622 4.87e-09 Convergence criterion met
2636 ---------------------------------------
2637 SCF time: CPU 8057.05s wall 520.00s
2638 SCF energy = -3702.27174966
2639 Total energy = -3702.27174966
2640
2641 --------------------------------------------------------------
2642
2643 Orbital Energies (a.u.)
2644 --------------------------------------------------------------
2645
2646 Alpha MOs
2647 -- Occupied --
2648 -483.04778 -62.59706 -56.38612 -56.38560 -56.38555 -46.92408
2649 -19.30643 -19.30510 -19.25669 -10.35955 -10.35467 -10.34921
2650 -10.34564 -10.31871 -10.31178 -10.30820 -10.30775 -10.29070
2651 -10.28738 -10.27760 -10.26754 -10.26703 -10.26553 -10.26328
2652 -10.26242 -10.26111 -10.22667 -8.73822 -6.55344 -6.55167
2653 -6.55155 -3.18371 -2.65835 -2.65779 -2.65770 -2.65626
2654 -2.65625 -1.91568 -1.91526 -1.91214 -1.18690 -1.18368
2655 -1.14593 -0.94383 -0.91772 -0.89649 -0.87634 -0.87260
2656 -0.85946 -0.82971 -0.82186 -0.79501 -0.78611 -0.72594
2657 -0.72310 -0.72021 -0.71885 -0.70138 -0.68391 -0.66779
2658 -0.63440 -0.62791 -0.62653 -0.62029 -0.60355 -0.60168
2659 -0.56562 -0.56553 -0.55256 -0.54695 -0.54077 -0.53884
2660 -0.52771 -0.52513 -0.51361 -0.50842 -0.50527 -0.49187
2661 -0.48293 -0.48247 -0.46639 -0.46357 -0.45909 -0.45457
2662 -0.44926 -0.44577 -0.44241 -0.43958 -0.43240 -0.41945
2663 -0.41274 -0.40849 -0.40213 -0.39761 -0.39075 -0.38425
2664 -0.35955 -0.34130 -0.32549 -0.32341 -0.31848 -0.31250
2665 -0.23001
2666 -- Virtual --
2667 0.05556 0.07274 0.07781 0.09632 0.10503 0.11093
2668 0.12101 0.12834 0.13357 0.13625 0.14262 0.14398
2669 0.14835 0.15068 0.15270 0.15695 0.16405 0.16900
2670 0.17206 0.17543 0.17671 0.18201 0.18519 0.18946
2671 0.19049 0.19527 0.19656 0.20067 0.20108 0.20300
2672 0.21276 0.22072 0.22345 0.22481 0.22993 0.23367
2673 0.23432 0.23943 0.24898 0.25182 0.25666 0.26080
2674 0.26497 0.26836 0.27139 0.27495 0.27643 0.28409
2675 0.28509 0.29073 0.30002 0.30479 0.30825 0.31042
2676 0.31514 0.31671 0.32115 0.32401 0.32833 0.33144
2677 0.33333 0.33465 0.34384 0.35075 0.35500 0.35922
2678 0.36209 0.36745 0.37052 0.38014 0.38424 0.38802
2679 0.39022 0.39472 0.40096 0.40199 0.40572 0.41269
2680 0.41872 0.42328 0.42488 0.42781 0.43692 0.43837
2681 0.44118 0.44319 0.44821 0.45042 0.45457 0.45775
2682 0.46465 0.46588 0.47180 0.47274 0.47901 0.47985
2683 0.48334 0.48596 0.48750 0.48864 0.49160 0.49696
2684 0.49745 0.50272 0.50519 0.50693 0.50927 0.51262
2685 0.51401 0.51523 0.51868 0.52326 0.52426 0.53007
2686 0.53165 0.53653 0.53990 0.54154 0.54754 0.55133
2687 0.55230 0.55468 0.56030 0.56650 0.56840 0.57170
2688 0.57508 0.58337 0.58560 0.58897 0.59823 0.59879
2689 0.60196 0.60348 0.61358 0.61658 0.62212 0.62907
2690 0.63098 0.63643 0.64373 0.65782 0.65870 0.66264
2691 0.66501 0.66919 0.68100 0.69044 0.69300 0.69901
2692 0.71188 0.71359 0.72109 0.72697 0.73357 0.74002
2693 0.74108 0.74478 0.75402 0.76154 0.76651 0.77065
2694 0.77615 0.78016 0.78811 0.78990 0.79722 0.80132
2695 0.80591 0.81639 0.81810 0.82591 0.83509 0.83999
2696 0.84309 0.84834 0.85411 0.85591 0.86869 0.87082
2697 0.87604 0.88259 0.88680 0.89084 0.89948 0.90851
2698 0.91450 0.92558 0.92978 0.93165 0.93943 0.94805
2699 0.95358 0.95746 0.96209 0.96812 0.97315 0.97758
2700 0.97987 0.98798 0.99222 0.99610 1.00229 1.00551
2701 1.00871 1.02168 1.02346 1.02848 1.03238 1.04014
2702 1.04993 1.05958 1.06660 1.06981 1.07821 1.08956
2703 1.09459 1.10376 1.10580 1.11194 1.11714 1.12840
2704 1.13146 1.13184 1.14552 1.14751 1.15568 1.16184
2705 1.17154 1.17346 1.17666 1.18575 1.18980 1.19363
2706 1.20090 1.21166 1.21728 1.22537 1.23082 1.24102
2707 1.24652 1.24896 1.25675 1.26825 1.27029 1.27984
2708 1.29077 1.29338 1.29837 1.30590 1.30854 1.31730
2709 1.32482 1.32805 1.33449 1.34485 1.34743 1.35287
2710 1.36980 1.37834 1.38495 1.39807 1.40749 1.41028
2711 1.41347 1.41832 1.42593 1.44233 1.46642 1.47838
2712 1.49762 1.50656 1.52563 1.53347 1.53888 1.55220
2713 1.56561 1.56906 1.57569 1.58177 1.58437 1.59189
2714 1.59521 1.60070 1.60854 1.60965 1.61428 1.61790
2715 1.62163 1.62455 1.63319 1.63424 1.64053 1.64185
2716 1.64792 1.65279 1.65703 1.66422 1.66732 1.67114
2717 1.67600 1.68093 1.68825 1.69052 1.69614 1.70127
2718 1.71238 1.71454 1.72390 1.73005 1.73802 1.73871
2719 1.74379 1.74596 1.74838 1.75717 1.76338 1.77056
2720 1.77840 1.78793 1.79091 1.79686 1.80692 1.81103
2721 1.81335 1.82362 1.82547 1.83050 1.83583 1.83814
2722 1.83862 1.84530 1.85170 1.85762 1.86054 1.86469
2723 1.87239 1.87929 1.88691 1.89339 1.89854 1.90260
2724 1.90883 1.91044 1.92275 1.92622 1.93501 1.93878
2725 1.94109 1.94379 1.95610 1.96105 1.96817 1.97201
2726 1.98725 1.99495 2.00129 2.00693 2.00875 2.02447
2727 2.03492 2.03971 2.04314 2.05537 2.06272 2.06907
2728 2.07443 2.07874 2.09198 2.09809 2.10368 2.11419
2729 2.11804 2.12928 2.13436 2.13790 2.15663 2.15987
2730 2.16751 2.18156 2.18656 2.19477 2.19679 2.20244
2731 2.21267 2.22247 2.22753 2.23293 2.25155 2.25772
2732 2.26176 2.27349 2.27964 2.29438 2.30057 2.30849
2733 2.31939 2.32286 2.32802 2.33746 2.34607 2.35129
2734 2.35491 2.36761 2.38425 2.38827 2.39334 2.40407
2735 2.41248 2.41759 2.42680 2.43989 2.45816 2.46350
2736 2.47362 2.47790 2.48292 2.48733 2.49726 2.49952
2737 2.51085 2.51581 2.52170 2.53222 2.53961 2.54831
2738 2.55732 2.56379 2.57494 2.57917 2.58516 2.59040
2739 2.59253 2.59939 2.61335 2.62204 2.63351 2.63868
2740 2.64267 2.64898 2.65299 2.66183 2.67125 2.67368
2741 2.67914 2.68306 2.68879 2.69330 2.69976 2.70809
2742 2.70999 2.71578 2.72438 2.72764 2.73023 2.73967
2743 2.74882 2.75699 2.76258 2.76848 2.76935 2.77944
2744 2.78501 2.78775 2.79346 2.79608 2.80173 2.80874
2745 2.80995 2.81600 2.81925 2.82809 2.83247 2.83417
2746 2.84097 2.84613 2.85510 2.86427 2.87645 2.88032
2747 2.88477 2.89046 2.89176 2.90327 2.90818 2.91450
2748 2.92559 2.93499 2.94043 2.94346 2.95146 2.96120
2749 2.96562 2.96702 2.97456 2.97938 2.98587 2.99207
2750 3.00100 3.01131 3.01701 3.01780 3.03326 3.04036
2751 3.05572 3.06700 3.07034 3.07790 3.09609 3.10504
2752 3.10691 3.11022 3.11641 3.12383 3.13240 3.14450
2753 3.15026 3.15912 3.16544 3.17557 3.17893 3.18425
2754 3.19624 3.20349 3.20607 3.22047 3.22865 3.24101
2755 3.24333 3.25239 3.25582 3.26078 3.26712 3.26963
2756 3.27110 3.27836 3.28619 3.28949 3.29425 3.30783
2757 3.31052 3.31178 3.32246 3.32871 3.33192 3.33639
2758 3.34540 3.35289 3.35791 3.36342 3.37027 3.37614
2759 3.37990 3.38715 3.39369 3.39774 3.40082 3.41001
2760 3.41958 3.42279 3.42703 3.43535 3.43643 3.44259
2761 3.44494 3.44898 3.45595 3.46554 3.46805 3.47734
2762 3.48050 3.48564 3.49648 3.50214 3.50848 3.51575
2763 3.52291 3.52371 3.53204 3.53508 3.53822 3.54464
2764 3.55230 3.56060 3.56868 3.57334 3.58280 3.58496
2765 3.59097 3.60660 3.61849 3.62055 3.62663 3.63545
2766 3.64237 3.65349 3.65658 3.66173 3.67028 3.67883
2767 3.68398 3.68936 3.69335 3.69987 3.71137 3.71588
2768 3.72444 3.73381 3.74653 3.75879 3.76402 3.77900
2769 3.78032 3.78810 3.81174 3.81924 3.83499 3.83902
2770 3.84426 3.85012 3.86350 3.87821 3.88455 3.89473
2771 3.90750 3.91546 3.92962 3.93221 3.94858 3.96590
2772 3.98902 3.99735 4.01398 4.02565 4.04102 4.05140
2773 4.05299 4.05857 4.07219 4.08722 4.10014 4.10432
2774 4.10876 4.13406 4.13816 4.16541 4.18148 4.19300
2775 4.19480 4.20970 4.21533 4.24514 4.25490 4.26195
2776 4.26781 4.27097 4.28077 4.28167 4.29598 4.29665
2777 4.31317 4.31858 4.32440 4.34020 4.34825 4.35034
2778 4.35771 4.37159 4.37597 4.37970 4.39034 4.40739
2779 4.40945 4.41709 4.42492 4.42745 4.43100 4.44007
2780 4.44480 4.46422 4.47954 4.48527 4.50897 4.55213
2781 4.55594 4.56793 4.60655 4.61745 4.62226 4.63282
2782 4.64237 4.66345 4.67122 4.70469 4.71206 4.73513
2783 4.75930 4.76925 4.77668 4.81488 4.82328 4.83157
2784 4.83898 4.85231 4.89664 4.91318 4.92866 4.95115
2785 4.95879 4.96785 4.99394 5.00219 5.01839 5.04862
2786 5.05606 5.06715 5.16215 5.19233 5.22321 5.26717
2787 5.36289 5.42285 5.43177 5.46706 5.47040 5.48403
2788 5.49480 5.51736 5.55364 5.61008 5.66258 5.75890
2789 5.78661 5.81580 5.82682 5.83294 5.85440 5.89557
2790 5.93143 5.96363 6.04860 6.08376 6.13634 6.18806
2791 6.20224 6.24015 6.45527 6.58439 6.64431 6.65476
2792 6.67618 6.69477 6.71934 6.80930 6.87171 6.90740
2793 6.91019 6.92176 6.93820 6.97220 7.01460 7.03922
2794 7.23393 7.25396 7.29908 7.31652 7.39111 7.51005
2795 7.75608 22.32385 22.40018 22.46307 22.53096 22.56341
2796 22.59374 22.60477 22.63041 22.65726 22.70047 22.73553
2797 22.76060 22.77415 22.90265 22.94565 22.99025 23.20389
2798 23.48083 44.20191 44.27467 44.47425
2799 --------------------------------------------------------------
2800
2801 Ground-State Mulliken Net Atomic Charges
2802
2803 Atom Charge (a.u.)
2804 ----------------------------------------
2805 1 Br -0.571523
2806 2 Mg 0.785232
2807 3 O -0.386892
2808 4 C -0.075163
2809 5 H 0.172106
2810 6 H 0.113403
2811 7 C -0.037286
2812 8 H 0.113046
2813 9 H 0.136146
2814 10 C -0.178497
2815 11 H 0.122163
2816 12 H 0.124232
2817 13 C -0.204683
2818 14 H 0.121922
2819 15 H 0.115096
2820 16 O -0.395323
2821 17 C -0.053396
2822 18 H 0.152279
2823 19 H 0.103060
2824 20 C -0.041211
2825 21 H 0.166115
2826 22 H 0.102788
2827 23 C -0.143968
2828 24 H 0.113472
2829 25 H 0.117249
2830 26 C -0.197439
2831 27 H 0.137983
2832 28 H 0.109128
2833 29 C -0.680797
2834 30 H 0.109486
2835 31 C -0.080592
2836 32 H 0.176835
2837 33 C 0.018368
2838 34 H 0.135089
2839 35 C 0.189753
2840 36 C -0.250599
2841 37 H 0.179783
2842 38 C -0.131388
2843 39 H 0.112585
2844 40 C -0.135265
2845 41 H 0.108970
2846 42 C -0.090183
2847 43 H 0.107260
2848 44 C -0.227396
2849 45 H 0.120783
2850 46 O -0.351024
2851 47 C -0.181224
2852 48 H 0.124479
2853 49 H 0.132059
2854 50 H 0.092981
2855 ----------------------------------------
2856 Sum of atomic charges = 0.000000
2857
2858 -----------------------------------------------------------------
2859 Cartesian Multipole Moments
2860 -----------------------------------------------------------------
2861 Charge (ESU x 10^10)
2862 0.0000
2863 Dipole Moment (Debye)
2864 X -6.6687 Y 2.0210 Z 4.9233
2865 Tot 8.5320
2866 Quadrupole Moments (Debye-Ang)
2867 XX -134.8810 XY -10.7242 YY -156.1792
2868 XZ 2.7603 YZ -4.8502 ZZ -153.4162
2869 Octopole Moments (Debye-Ang^2)
2870 XXX -203.5771 XXY -7.8909 XYY -20.9699
2871 YYY -45.6495 XXZ -11.6920 XYZ 19.0520
2872 YYZ 23.4044 XZZ -41.6742 YZZ -26.2644
2873 ZZZ 18.4124
2874 Hexadecapole Moments (Debye-Ang^3)
2875 XXXX -7821.5382 XXXY 2.7329 XXYY -1820.0893
2876 XYYY 151.0474 YYYY -2673.5498 XXXZ -2.7559
2877 XXYZ 33.7376 XYYZ -67.1800 YYYZ 1.7147
2878 XXZZ -1754.2411 XYZZ 36.4008 YYZZ -750.1162
2879 XZZZ -130.4672 YZZZ -56.3274 ZZZZ -1773.0166
2880 -----------------------------------------------------------------
2881 Calculating analytic gradient of the SCF energy
2882 Gradient of SCF Energy
2883 1 2 3 4 5 6
2884 1 0.0002637 0.0018938 -0.0006958 0.0004107 0.0000028 -0.0000053
2885 2 -0.0002458 -0.0026539 0.0018945 0.0001932 0.0000252 -0.0001083
2886 3 -0.0001805 0.0013475 -0.0008248 0.0004033 -0.0000792 -0.0001326
2887 7 8 9 10 11 12
2888 1 0.0000345 -0.0000475 -0.0001521 0.0000721 -0.0000247 -0.0001251
2889 2 -0.0007006 0.0000175 -0.0000143 0.0001011 -0.0000233 -0.0000151
2890 3 0.0000218 0.0000025 0.0001472 -0.0000834 0.0000840 -0.0000346
2891 13 14 15 16 17 18
2892 1 -0.0000916 0.0000542 -0.0000391 -0.0002861 0.0007554 -0.0000261
2893 2 -0.0000508 0.0000313 0.0001045 -0.0007879 -0.0005501 0.0002594
2894 3 -0.0000377 -0.0000677 0.0000331 0.0005530 0.0002357 -0.0002362
2895 19 20 21 22 23 24
2896 1 -0.0000248 -0.0001350 -0.0001571 -0.0000666 -0.0000932 0.0000235
2897 2 -0.0000485 -0.0004525 0.0001015 0.0000066 0.0001828 0.0001492
2898 3 0.0001236 0.0002095 -0.0000645 0.0000071 -0.0002734 0.0001245
2899 25 26 27 28 29 30
2900 1 0.0002093 -0.0001723 0.0000533 -0.0001240 -0.0006464 0.0003375
2901 2 0.0002394 0.0001530 0.0000297 0.0001443 0.0007064 0.0011698
2902 3 -0.0006183 -0.0003272 0.0001172 0.0000443 -0.0027650 0.0025403
2903 31 32 33 34 35 36
2904 1 -0.0003462 -0.0002847 0.0012046 0.0005919 -0.0012340 -0.0009794
2905 2 0.0012220 -0.0009732 0.0001054 0.0009922 -0.0018000 0.0010878
2906 3 0.0030531 0.0002500 0.0001151 -0.0009705 0.0004956 -0.0000605
2907 37 38 39 40 41 42
2908 1 0.0001148 -0.0008450 -0.0001548 0.0010109 0.0000325 0.0005847
2909 2 -0.0009215 -0.0003485 0.0002685 0.0005159 0.0000657 -0.0009553
2910 3 0.0000982 -0.0001900 0.0000809 0.0005344 0.0000260 -0.0002955
2911 43 44 45 46 47 48
2912 1 -0.0001407 -0.0016671 0.0005543 0.0027355 -0.0014627 0.0001480
2913 2 0.0001515 0.0007385 0.0001726 0.0035997 -0.0030722 -0.0004209
2914 3 0.0000736 0.0006023 -0.0000876 -0.0036954 0.0001836 0.0006458
2915 49 50
2916 1 0.0009966 -0.0020569
2917 2 0.0008793 -0.0011655
2918 3 -0.0009199 -0.0002089
2919 Max gradient component = 3.695E-03
2920 RMS gradient = 9.110E-04
2921 Gradient time: CPU 1834.75 s wall 117.81 s
2922
2923 Step 5 :
2924 Energy is -3702.2717496622
2925 Maximum Tolerance Converged?
2926 Gradient 6.79739033e-03 5.00000000e-05 false
2927 Displacement 1.98748337e-01 1.20000000e-03 false
2928 Energy change 2.66849406e-03 1.00000000e-06 false
2929
2930
2931 OPTIMIZATION CYCLE: 6
2932
2933 Scaling Magnitude of Eigenvalues
2934 Minimum: -25.00000000 Maximum: 25.00000000
2935 144 Hessian Eigenvalues to form next step
2936 0.00458122 0.00496430 0.00526946 0.00613562 0.00693310
2937 0.00791564 0.00973924 0.01053015 0.01088217 0.01408548
2938 0.01620134 0.01884919 0.01983032 0.02000155 0.02046769
2939 0.02099701 0.02124892 0.02155054 0.02231422 0.02292689
2940 0.02307614 0.02320387 0.02338528 0.02606339 0.02652888
2941 0.02720042 0.02929779 0.03130873 0.03284885 0.03542837
2942 0.03664847 0.03931718 0.04173528 0.04662792 0.04817778
2943 0.04995069 0.05068563 0.05143690 0.05179714 0.05313775
2944 0.05564320 0.05634581 0.05663627 0.05809344 0.05857044
2945 0.06095688 0.06229779 0.06282541 0.06375417 0.06403028
2946 0.06860860 0.06887002 0.06954269 0.06998031 0.07016975
2947 0.08759644 0.08773137 0.08850937 0.08919864 0.08982015
2948 0.09089307 0.09715021 0.09910395 0.09918328 0.10380405
2949 0.10632558 0.10750016 0.11269080 0.11420726 0.11456638
2950 0.12844984 0.13186239 0.13504033 0.15691249 0.15975433
2951 0.15999995 0.15999999 0.16000329 0.16001080 0.16012329
2952 0.16082698 0.16498764 0.17552712 0.18637469 0.19465643
2953 0.19664158 0.20265463 0.21095275 0.21356427 0.21972207
2954 0.22026859 0.23384581 0.24946481 0.25164810 0.26840053
2955 0.27336352 0.28004524 0.28084778 0.28314649 0.29690029
2956 0.29846888 0.29872624 0.32434539 0.32602430 0.32614431
2957 0.32670873 0.33652833 0.34200369 0.34307995 0.34386418
2958 0.34454064 0.34694123 0.34750690 0.34754948 0.34839393
2959 0.34864898 0.34904874 0.34944857 0.34970772 0.35000757
2960 0.35019156 0.35033436 0.35060802 0.35530416 0.35683961
2961 0.35688712 0.35703105 0.35820977 0.36455219 0.36621993
2962 0.36785934 0.37353677 0.37592326 0.38013416 0.40919013
2963 0.41532077 0.43911557 0.45703358 0.45837813 0.46706995
2964 0.49637906 0.50542559 0.52439436 0.73995685
2965
2966 Minimum Search taking a RFO step
2967 Searching for Lambda that minimizes along all modes
2968 Value of Lambda -0.00289363
2969 Norm of Stepsize 0.51065377
2970 RMS of Stepsize 0.04255448
2971
2972 Performing Iterative Coordinate Back-Transformation
2973
2974 Starting from Previous Position
2975
2976 iter: 0 rms: 1.1595291268e-01 maxdev: 4.6601275140e-01
2977 iter: 1 rms: 1.1289638784e-02 maxdev: 6.3617432555e-02
2978 iter: 2 rms: 1.5254892966e-04 maxdev: 1.1173371294e-03
2979 iter: 3 rms: 2.2162364123e-08 maxdev: 1.5703582925e-07 Success!
2980
2981 Finished Iterative Coordinate Back-Transformation
2982 ----------------------------------------------------------------
2983 Standard Nuclear Orientation (Angstroms)
2984 I Atom X Y Z
2985 ----------------------------------------------------------------
2986 1 Br -0.9384448890 -1.9102066602 -1.4801928033
2987 2 Mg -1.2658355394 0.1501057621 -0.1926950532
2988 3 O -3.3475230635 0.3285894485 -0.0604635421
2989 4 C -4.2184500916 -0.1100818666 -1.1185716958
2990 5 H -3.6057640125 -0.6164444267 -1.8620407451
2991 6 H -4.9398120374 -0.8223861655 -0.7075327314
2992 7 C -3.8881133952 1.5131357769 0.5588112933
2993 8 H -4.1363737045 1.2799255797 1.5946668150
2994 9 H -3.1035322949 2.2718021202 0.5410870656
2995 10 C -4.8901065764 1.1625046483 -1.5907454605
2996 11 H -5.8172555352 0.9692872446 -2.1276498235
2997 12 H -4.2179275353 1.7175911873 -2.2471440027
2998 13 C -5.1074368050 1.9095708621 -0.2741387983
2999 14 H -5.1756425127 2.9881237727 -0.4028217101
3000 15 H -6.0254927606 1.5681121154 0.2062928417
3001 16 O -0.9489889256 -0.3836998733 1.7857999441
3002 17 C 0.2651736271 -0.0100616272 2.4642860467
3003 18 H 0.6516902610 0.8983669451 2.0056428267
3004 19 H 0.0158687769 0.1851751524 3.5123064755
3005 20 C -1.2067385050 -1.7465420772 2.1718980945
3006 21 H -1.8492261035 -2.1903538787 1.4139682368
3007 22 H -1.7289517157 -1.7271866617 3.1324286976
3008 23 C 1.1611596124 -1.2261594384 2.3091705197
3009 24 H 1.8871402466 -1.2982485045 3.1171551988
3010 25 H 1.7115606200 -1.1602647477 1.3718423957
3011 26 C 0.1702442207 -2.4090084800 2.2776766523
3012 27 H 0.3554038312 -3.0444109793 1.4139489823
3013 28 H 0.2329256774 -3.0218224094 3.1760535212
3014 29 C -0.4352466574 2.0628513028 -0.6873739803
3015 30 H -0.5684497500 2.8768240845 0.0233757955
3016 31 C 0.9390365540 1.5607761689 -0.8583733868
3017 32 H 1.0661665811 0.9652377748 -1.7597734411
3018 33 C 2.0389865291 1.5479768363 -0.0821390419
3019 34 H -0.8599693851 2.3583032137 -1.6520574630
3020 35 C 3.1969265304 0.6759732084 -0.3503233599
3021 36 C 3.0597706294 -0.5258085292 -1.0491473429
3022 37 H 2.0808252324 -0.8587106826 -1.3757703956
3023 38 C 4.1603852473 -1.3270273095 -1.3062140494
3024 39 H 4.0259830986 -2.2524006758 -1.8523211629
3025 40 C 5.4189241169 -0.9626043048 -0.8500708220
3026 41 H 6.2759106904 -1.5958021444 -1.0426955072
3027 42 C 5.5634174228 0.2157878317 -0.1340364018
3028 43 H 6.5387717129 0.5112974959 0.2331120296
3029 44 C 4.4665875778 1.0262216995 0.1124445445
3030 45 H 4.5905323621 1.9453840806 0.6684527858
3031 46 O 2.2261944424 2.2865378265 1.0677816078
3032 47 C 1.6803862321 3.5784889187 1.1189280195
3033 48 H 2.2367992321 4.1186359896 1.8855988948
3034 49 H 1.7905234290 4.0904839516 0.1575529006
3035 50 H 0.6224334202 3.5714453212 1.3980102717
3036 ----------------------------------------------------------------
3037 Molecular Point Group C1 NOp = 1
3038 Largest Abelian Subgroup C1 NOp = 1
3039 Nuclear Repulsion Energy = 2684.20839035 hartrees
3040 There are 103 alpha and 103 beta electrons
3041 Applying Cartesian multipole field
3042 Component Value
3043 --------- -----
3044 (2,0,0) 1.00000E-12
3045 (0,2,0) 2.00000E-11
3046 (0,0,2) -3.00000E-11
3047 Nucleus-field energy = 4.9734950205e-09 hartrees
3048 Requested basis set is def2-TZVP
3049 There are 367 shells and 893 basis functions
3050 A cutoff of 1.0D-12 yielded 43878 shell pairs
3051 There are 247962 function pairs ( 309942 Cartesian)
3052 Smallest overlap matrix eigenvalue = 6.94E-06
3053 Guess MOs from SCF MO coefficient file
3054
3055 -----------------------------------------------------------------------
3056 General SCF calculation program by
3057 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
3058 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
3059 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
3060 Bang C. Huynh
3061 -----------------------------------------------------------------------
3062 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
3063 Correlation: 1.0000 wB97X-D
3064 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
3065 Dispersion: Grimme D
3066 A restricted SCF calculation will be
3067 performed using DIIS
3068 SCF converges when DIIS error is below 1.0e-08
3069 ---------------------------------------
3070 Cycle Energy DIIS error
3071 ---------------------------------------
3072 1 -3702.2469659613 4.54e-04
3073 2 -3702.2721050472 8.12e-05
3074 3 -3702.2737369288 3.22e-05
3075 4 -3702.2738515973 1.86e-05
3076 5 -3702.2738882881 5.25e-06
3077 6 -3702.2738910772 1.26e-06
3078 7 -3702.2738913963 7.24e-07
3079 8 -3702.2738914642 1.85e-07
3080 9 -3702.2738914711 7.21e-08
3081 10 -3702.2738914723 2.68e-08
3082 11 -3702.2738914724 1.20e-08
3083 12 -3702.2738914726 5.58e-09 Convergence criterion met
3084 ---------------------------------------
3085 SCF time: CPU 7959.82s wall 513.00s
3086 SCF energy = -3702.27389147
3087 Total energy = -3702.27389147
3088
3089 --------------------------------------------------------------
3090
3091 Orbital Energies (a.u.)
3092 --------------------------------------------------------------
3093
3094 Alpha MOs
3095 -- Occupied --
3096 -483.04772 -62.59699 -56.38606 -56.38553 -56.38549 -46.92378
3097 -19.30720 -19.30324 -19.25552 -10.36010 -10.35486 -10.34802
3098 -10.34317 -10.31702 -10.31230 -10.30883 -10.30517 -10.29038
3099 -10.28712 -10.27625 -10.26728 -10.26653 -10.26505 -10.26253
3100 -10.26246 -10.26183 -10.22779 -8.73816 -6.55337 -6.55160
3101 -6.55148 -3.18346 -2.65829 -2.65772 -2.65763 -2.65619
3102 -2.65618 -1.91540 -1.91499 -1.91194 -1.18718 -1.18221
3103 -1.14460 -0.94326 -0.91839 -0.89567 -0.87541 -0.87294
3104 -0.85797 -0.82890 -0.82164 -0.79323 -0.78594 -0.72650
3105 -0.72362 -0.72060 -0.71741 -0.70063 -0.68336 -0.66785
3106 -0.63450 -0.62681 -0.62536 -0.61962 -0.60247 -0.60101
3107 -0.56588 -0.56403 -0.55247 -0.54626 -0.54122 -0.53837
3108 -0.52677 -0.52530 -0.51388 -0.50831 -0.50364 -0.49284
3109 -0.48342 -0.48291 -0.46676 -0.46316 -0.45696 -0.45479
3110 -0.44819 -0.44427 -0.44289 -0.43880 -0.43267 -0.41832
3111 -0.41377 -0.40811 -0.40011 -0.39592 -0.39085 -0.38304
3112 -0.35856 -0.34176 -0.32549 -0.32348 -0.31986 -0.31220
3113 -0.23188
3114 -- Virtual --
3115 0.05608 0.07254 0.07792 0.09687 0.10436 0.11142
3116 0.12209 0.12677 0.13337 0.13678 0.14232 0.14531
3117 0.14817 0.15115 0.15350 0.15683 0.16437 0.16740
3118 0.17232 0.17582 0.17759 0.18098 0.18494 0.18815
3119 0.18956 0.19469 0.19668 0.20023 0.20125 0.20366
3120 0.21299 0.22005 0.22291 0.22465 0.22967 0.23343
3121 0.23482 0.23789 0.24837 0.25091 0.25489 0.26178
3122 0.26409 0.26862 0.27184 0.27582 0.27632 0.28370
3123 0.28605 0.28871 0.30132 0.30452 0.30860 0.31133
3124 0.31390 0.31598 0.32089 0.32205 0.32846 0.33070
3125 0.33314 0.33556 0.34249 0.34870 0.35410 0.35906
3126 0.36218 0.36868 0.37050 0.37953 0.38388 0.38760
3127 0.38891 0.39374 0.39993 0.40318 0.40555 0.41406
3128 0.41761 0.42217 0.42738 0.42945 0.43499 0.43869
3129 0.44119 0.44315 0.44784 0.45182 0.45404 0.45714
3130 0.46402 0.46550 0.47079 0.47207 0.47693 0.47771
3131 0.48252 0.48425 0.48757 0.48956 0.49212 0.49665
3132 0.49774 0.50235 0.50546 0.50633 0.50897 0.51232
3133 0.51398 0.51625 0.51841 0.52090 0.52315 0.52888
3134 0.53147 0.53648 0.53969 0.54233 0.54412 0.55020
3135 0.55103 0.55385 0.55947 0.56462 0.56955 0.57017
3136 0.57668 0.58292 0.58521 0.58667 0.59531 0.59980
3137 0.60338 0.60543 0.60983 0.61651 0.62083 0.62351
3138 0.63026 0.63250 0.63954 0.65323 0.65808 0.65926
3139 0.66344 0.66716 0.67573 0.68497 0.69298 0.69637
3140 0.70760 0.71035 0.72263 0.72536 0.73287 0.73633
3141 0.74068 0.74219 0.75069 0.76206 0.76802 0.77172
3142 0.77442 0.78035 0.78705 0.78736 0.79762 0.80124
3143 0.80826 0.81380 0.81584 0.82607 0.83366 0.83805
3144 0.83960 0.84392 0.85586 0.85666 0.86407 0.87292
3145 0.87582 0.88055 0.88702 0.89203 0.89865 0.90579
3146 0.91619 0.92772 0.93053 0.93559 0.93751 0.94911
3147 0.95296 0.96022 0.96500 0.96770 0.97257 0.97663
3148 0.97944 0.98463 0.99199 0.99535 0.99973 1.00575
3149 1.01131 1.01757 1.02357 1.02858 1.03174 1.04017
3150 1.04847 1.05958 1.06436 1.07321 1.07440 1.08571
3151 1.09355 1.10088 1.10384 1.11008 1.11217 1.12503
3152 1.12907 1.13368 1.14407 1.14770 1.15475 1.15934
3153 1.16808 1.16881 1.17388 1.18361 1.18804 1.19029
3154 1.19546 1.21346 1.21401 1.22237 1.22784 1.24452
3155 1.24882 1.25226 1.25694 1.26855 1.27322 1.27836
3156 1.28870 1.29553 1.29682 1.30394 1.30473 1.31251
3157 1.32160 1.33180 1.33285 1.34107 1.34678 1.35238
3158 1.36882 1.38080 1.38187 1.39719 1.40683 1.41031
3159 1.41407 1.41541 1.41976 1.44308 1.46306 1.47676
3160 1.49872 1.50985 1.52493 1.53071 1.53732 1.55022
3161 1.56790 1.56965 1.57326 1.58140 1.58272 1.58921
3162 1.59191 1.60281 1.60863 1.61020 1.61496 1.61588
3163 1.62129 1.62382 1.63016 1.63355 1.63926 1.64495
3164 1.64737 1.64823 1.65613 1.66192 1.66339 1.66863
3165 1.67438 1.68046 1.68591 1.69358 1.69717 1.69833
3166 1.70945 1.71220 1.71928 1.72844 1.73417 1.73836
3167 1.74063 1.74270 1.75009 1.75645 1.76096 1.77017
3168 1.77847 1.77990 1.78702 1.79312 1.80453 1.81102
3169 1.81321 1.82212 1.82480 1.82871 1.83227 1.83687
3170 1.83958 1.84177 1.85394 1.85510 1.85810 1.86296
3171 1.87184 1.87820 1.88687 1.89022 1.89311 1.89703
3172 1.90785 1.91061 1.91434 1.92453 1.93050 1.93882
3173 1.94134 1.94489 1.95371 1.96768 1.96869 1.97660
3174 1.98464 1.99206 1.99682 2.00863 2.01504 2.01885
3175 2.03096 2.03801 2.03968 2.05409 2.06062 2.06713
3176 2.07409 2.07741 2.08928 2.09209 2.09955 2.11133
3177 2.11701 2.12960 2.13375 2.14546 2.15533 2.15735
3178 2.16517 2.17506 2.18195 2.19053 2.19527 2.20641
3179 2.21075 2.22200 2.22495 2.23786 2.24692 2.25296
3180 2.26134 2.27203 2.28024 2.29308 2.30363 2.30734
3181 2.31698 2.32236 2.32965 2.34091 2.34590 2.35549
3182 2.36014 2.37126 2.38372 2.39057 2.39420 2.39918
3183 2.40512 2.41536 2.42217 2.43883 2.45359 2.46034
3184 2.47039 2.47303 2.48004 2.48427 2.49370 2.50063
3185 2.50830 2.51590 2.52357 2.52810 2.53645 2.54725
3186 2.55530 2.56400 2.57578 2.57705 2.58226 2.58943
3187 2.59294 2.59598 2.60705 2.61949 2.63347 2.63699
3188 2.64332 2.64849 2.65326 2.66088 2.66489 2.67265
3189 2.67872 2.68458 2.68706 2.69264 2.69654 2.70587
3190 2.70787 2.71054 2.72451 2.72891 2.73147 2.74400
3191 2.74903 2.75445 2.76256 2.76649 2.77492 2.77987
3192 2.78223 2.79144 2.79395 2.79465 2.79745 2.80401
3193 2.81090 2.81206 2.81549 2.82581 2.83025 2.83386
3194 2.84197 2.84614 2.85742 2.86142 2.87196 2.87725
3195 2.88424 2.89285 2.89330 2.90299 2.90530 2.90974
3196 2.92443 2.93444 2.93708 2.94032 2.94900 2.95865
3197 2.96319 2.96711 2.97256 2.97827 2.98106 2.98672
3198 2.99762 3.00805 3.01556 3.02279 3.03375 3.04131
3199 3.05595 3.06732 3.07118 3.07611 3.08915 3.10413
3200 3.10583 3.10862 3.11354 3.12231 3.13451 3.14313
3201 3.15023 3.15259 3.16426 3.17053 3.17943 3.18636
3202 3.19762 3.20323 3.20574 3.22178 3.22706 3.24102
3203 3.24335 3.25179 3.25616 3.25777 3.26279 3.26995
3204 3.27511 3.28108 3.28630 3.29270 3.29850 3.30683
3205 3.31086 3.31782 3.32279 3.33090 3.33116 3.34106
3206 3.34310 3.34734 3.35854 3.36169 3.36778 3.37408
3207 3.38213 3.38541 3.38647 3.39864 3.40113 3.40675
3208 3.41778 3.42077 3.42974 3.43458 3.43729 3.44164
3209 3.44503 3.44833 3.45608 3.46502 3.46760 3.47738
3210 3.48011 3.48999 3.49460 3.49969 3.51016 3.51803
3211 3.51913 3.52377 3.52816 3.53064 3.54053 3.54715
3212 3.55165 3.55755 3.56486 3.56955 3.58084 3.58800
3213 3.58988 3.60135 3.61871 3.62243 3.62771 3.63457
3214 3.64241 3.65328 3.65653 3.65974 3.66785 3.67770
3215 3.68005 3.68907 3.69171 3.69429 3.70603 3.71879
3216 3.72056 3.73315 3.74573 3.75844 3.76454 3.77555
3217 3.78183 3.78722 3.81472 3.82496 3.83548 3.84119
3218 3.84360 3.85629 3.86574 3.87671 3.88383 3.89337
3219 3.90493 3.91571 3.93075 3.93410 3.94591 3.96738
3220 3.98799 3.99524 4.01273 4.02448 4.04139 4.04774
3221 4.05413 4.05909 4.06999 4.08684 4.09916 4.10503
3222 4.11346 4.13062 4.13663 4.16396 4.17380 4.18852
3223 4.19415 4.20667 4.21313 4.24421 4.25439 4.26074
3224 4.26562 4.27164 4.28043 4.28189 4.29312 4.30210
3225 4.31680 4.32063 4.32220 4.34232 4.34823 4.35146
3226 4.36351 4.36650 4.37545 4.38143 4.38429 4.40513
3227 4.40875 4.41792 4.42317 4.42619 4.43385 4.43756
3228 4.44231 4.46150 4.47862 4.48506 4.51704 4.55356
3229 4.56237 4.56925 4.60447 4.61196 4.61794 4.62971
3230 4.63674 4.66338 4.67180 4.70308 4.71488 4.74471
3231 4.75836 4.76603 4.77754 4.80845 4.81999 4.83258
3232 4.83684 4.85006 4.89786 4.90751 4.92038 4.93357
3233 4.95681 4.96536 4.98944 4.99571 5.01869 5.04572
3234 5.04952 5.05635 5.16534 5.19005 5.21791 5.26026
3235 5.36234 5.41365 5.43156 5.46842 5.47184 5.48804
3236 5.50322 5.51618 5.56543 5.60213 5.65173 5.75333
3237 5.77237 5.81409 5.82871 5.83187 5.85641 5.89540
3238 5.93099 6.00408 6.03512 6.11825 6.13442 6.18734
3239 6.20485 6.23530 6.42931 6.54631 6.64387 6.65516
3240 6.67257 6.69608 6.71849 6.83739 6.87143 6.89147
3241 6.90925 6.92078 6.93645 6.97526 7.01055 7.05742
3242 7.23502 7.25275 7.29989 7.31219 7.39393 7.49004
3243 7.75304 22.29453 22.40080 22.45992 22.52961 22.55733
3244 22.58994 22.60358 22.62442 22.65517 22.70000 22.72609
3245 22.75478 22.77055 22.88619 22.93993 22.98951 23.20481
3246 23.47776 44.19970 44.27815 44.45869
3247 --------------------------------------------------------------
3248
3249 Ground-State Mulliken Net Atomic Charges
3250
3251 Atom Charge (a.u.)
3252 ----------------------------------------
3253 1 Br -0.572368
3254 2 Mg 0.794135
3255 3 O -0.388997
3256 4 C -0.075025
3257 5 H 0.173530
3258 6 H 0.113283
3259 7 C -0.039224
3260 8 H 0.113764
3261 9 H 0.138522
3262 10 C -0.179895
3263 11 H 0.122756
3264 12 H 0.123800
3265 13 C -0.203583
3266 14 H 0.122536
3267 15 H 0.115231
3268 16 O -0.395948
3269 17 C -0.059136
3270 18 H 0.157675
3271 19 H 0.101053
3272 20 C -0.044893
3273 21 H 0.166734
3274 22 H 0.101438
3275 23 C -0.160470
3276 24 H 0.112544
3277 25 H 0.130424
3278 26 C -0.192933
3279 27 H 0.135631
3280 28 H 0.108642
3281 29 C -0.683615
3282 30 H 0.112611
3283 31 C -0.058990
3284 32 H 0.173059
3285 33 C 0.004771
3286 34 H 0.138037
3287 35 C 0.192027
3288 36 C -0.250844
3289 37 H 0.177667
3290 38 C -0.131192
3291 39 H 0.112222
3292 40 C -0.132011
3293 41 H 0.108867
3294 42 C -0.093180
3295 43 H 0.106899
3296 44 C -0.227416
3297 45 H 0.118991
3298 46 O -0.361313
3299 47 C -0.171906
3300 48 H 0.122966
3301 49 H 0.130058
3302 50 H 0.093063
3303 ----------------------------------------
3304 Sum of atomic charges = 0.000000
3305
3306 -----------------------------------------------------------------
3307 Cartesian Multipole Moments
3308 -----------------------------------------------------------------
3309 Charge (ESU x 10^10)
3310 0.0000
3311 Dipole Moment (Debye)
3312 X -6.7478 Y 2.1432 Z 4.6694
3313 Tot 8.4811
3314 Quadrupole Moments (Debye-Ang)
3315 XX -133.9407 XY -10.0169 YY -156.1209
3316 XZ 2.4285 YZ -5.0143 ZZ -153.1497
3317 Octopole Moments (Debye-Ang^2)
3318 XXX -203.0025 XXY -4.8484 XYY -19.4167
3319 YYY -44.4616 XXZ -13.9472 XYZ 20.6335
3320 YYZ 22.7247 XZZ -40.9129 YZZ -26.9866
3321 ZZZ 18.4907
3322 Hexadecapole Moments (Debye-Ang^3)
3323 XXXX -7932.4064 XXXY -26.0294 XXYY -1829.5888
3324 XYYY 122.8143 YYYY -2621.8037 XXXZ 17.4389
3325 XXYZ 39.5077 XYYZ -56.6330 YYYZ -6.0575
3326 XXZZ -1785.8456 XYZZ 19.7119 YYZZ -751.8385
3327 XZZZ -103.6507 YZZZ -64.0046 ZZZZ -1846.8963
3328 -----------------------------------------------------------------
3329 Calculating analytic gradient of the SCF energy
3330 Gradient of SCF Energy
3331 1 2 3 4 5 6
3332 1 -0.0000618 0.0011358 -0.0014119 0.0006381 -0.0000184 -0.0000174
3333 2 -0.0005964 -0.0005429 0.0012135 0.0002433 -0.0000829 -0.0000940
3334 3 -0.0002738 -0.0010695 -0.0000128 0.0001512 -0.0001021 -0.0000970
3335 7 8 9 10 11 12
3336 1 -0.0001441 -0.0000315 0.0000796 0.0000574 -0.0000176 -0.0000899
3337 2 -0.0007408 0.0000484 -0.0000040 0.0000701 -0.0000123 -0.0000223
3338 3 -0.0001270 0.0000552 0.0001028 -0.0000292 0.0000346 -0.0000323
3339 13 14 15 16 17 18
3340 1 0.0000057 0.0000140 -0.0000339 0.0002528 0.0008162 0.0001037
3341 2 0.0000349 0.0000006 0.0000043 0.0000428 -0.0010591 0.0010762
3342 3 -0.0000944 -0.0000074 0.0000373 0.0012933 0.0000191 -0.0003925
3343 19 20 21 22 23 24
3344 1 -0.0001150 -0.0002240 -0.0001503 -0.0000197 -0.0003375 0.0002196
3345 2 -0.0001594 -0.0004425 0.0000366 0.0000402 0.0000246 0.0000510
3346 3 0.0000381 -0.0004438 0.0000302 0.0000011 0.0001350 -0.0000379
3347 25 26 27 28 29 30
3348 1 -0.0002664 -0.0000126 0.0000709 -0.0000659 -0.0009915 0.0000486
3349 2 -0.0000870 0.0000876 -0.0000098 0.0001091 -0.0005781 0.0014074
3350 3 0.0004396 -0.0000714 0.0000642 0.0000953 0.0003650 0.0006344
3351 31 32 33 34 35 36
3352 1 0.0009912 -0.0001454 -0.0000688 -0.0000477 -0.0004927 -0.0011441
3353 2 0.0025500 -0.0009241 0.0002676 -0.0003604 -0.0015783 0.0019454
3354 3 0.0014572 -0.0003627 0.0015448 -0.0008538 0.0007289 0.0005514
3355 37 38 39 40 41 42
3356 1 -0.0003564 0.0005415 -0.0000624 -0.0000329 0.0000427 0.0006112
3357 2 -0.0003996 -0.0003473 0.0001918 0.0002045 -0.0000158 -0.0005154
3358 3 -0.0002997 -0.0002953 -0.0000085 0.0002288 0.0000052 -0.0000396
3359 43 44 45 46 47 48
3360 1 -0.0000988 -0.0014038 0.0003723 0.0037364 -0.0016076 -0.0001368
3361 2 0.0000127 0.0008910 0.0001180 0.0017372 -0.0034144 -0.0004524
3362 3 0.0000384 -0.0001941 -0.0001082 -0.0019271 -0.0007187 0.0002378
3363 49 50
3364 1 0.0008660 -0.0009970
3365 2 0.0004903 -0.0004598
3366 3 -0.0005867 -0.0001035
3367 Max gradient component = 3.736E-03
3368 RMS gradient = 7.439E-04
3369 Gradient time: CPU 1802.08 s wall 115.59 s
3370
3371 Step 6 :
3372 Energy is -3702.2738914726
3373 Maximum Tolerance Converged?
3374 Gradient 4.17896515e-03 5.00000000e-05 false
3375 Displacement 1.98017922e-01 1.20000000e-03 false
3376 Energy change 2.14181041e-03 1.00000000e-06 false
3377
3378
3379 OPTIMIZATION CYCLE: 7
3380
3381 Scaling Magnitude of Eigenvalues
3382 Minimum: -25.00000000 Maximum: 25.00000000
3383 144 Hessian Eigenvalues to form next step
3384 0.00340939 0.00495269 0.00529699 0.00551112 0.00690334
3385 0.00791598 0.00904077 0.00983666 0.01104832 0.01406345
3386 0.01643555 0.01894009 0.01976471 0.01999039 0.02046810
3387 0.02101852 0.02154392 0.02191073 0.02236685 0.02292937
3388 0.02307642 0.02320682 0.02338530 0.02638201 0.02717958
3389 0.02730772 0.03064254 0.03134868 0.03284821 0.03543193
3390 0.03667161 0.03930178 0.04275061 0.04668153 0.04818130
3391 0.05024786 0.05069492 0.05162440 0.05179847 0.05313625
3392 0.05562630 0.05638295 0.05665761 0.05809512 0.05857364
3393 0.06097403 0.06229938 0.06289595 0.06374002 0.06401208
3394 0.06861415 0.06946569 0.06954500 0.06998509 0.07056762
3395 0.08760696 0.08773131 0.08852315 0.08920018 0.08987315
3396 0.09090234 0.09722733 0.09911002 0.10005147 0.10392987
3397 0.10631667 0.10750010 0.11419519 0.11447610 0.11683102
3398 0.12844215 0.13309588 0.13477714 0.15653953 0.15973815
3399 0.15996703 0.15999996 0.16000214 0.16000400 0.16003042
3400 0.16061645 0.16465249 0.17476118 0.18622346 0.19446185
3401 0.19943439 0.20266911 0.21254192 0.21382937 0.21973477
3402 0.22031171 0.23343101 0.25055511 0.25425176 0.26876578
3403 0.27340115 0.28003721 0.28085041 0.28314755 0.29658415
3404 0.29803228 0.29872490 0.32247979 0.32546235 0.32602544
3405 0.32674410 0.33568994 0.34153920 0.34307776 0.34386433
3406 0.34454055 0.34694206 0.34751597 0.34755052 0.34839348
3407 0.34904269 0.34944836 0.34970343 0.34975761 0.35000870
3408 0.35020343 0.35034432 0.35060709 0.35524901 0.35684034
3409 0.35686572 0.35702909 0.35822427 0.36455395 0.36591442
3410 0.36782387 0.37354835 0.37592411 0.38014296 0.40921886
3411 0.41340661 0.43924070 0.45697791 0.45930343 0.46718414
3412 0.49645027 0.50536827 0.52822994 0.70775786
3413
3414 Minimum Search taking a RFO step
3415 Searching for Lambda that minimizes along all modes
3416 Value of Lambda -0.00223522
3417 Norm of Stepsize 0.55984637
3418 RMS of Stepsize 0.04665386
3419
3420 Performing Iterative Coordinate Back-Transformation
3421
3422 Starting from Previous Position
3423
3424 iter: 0 rms: 1.2231852445e-01 maxdev: 6.9559756770e-01
3425 iter: 1 rms: 2.0082111798e-02 maxdev: 1.0629260033e-01
3426 iter: 2 rms: 4.5308206189e-04 maxdev: 2.5801972629e-03
3427 iter: 3 rms: 2.0738348976e-07 maxdev: 1.2876567992e-06 Success!
3428
3429 Finished Iterative Coordinate Back-Transformation
3430 ----------------------------------------------------------------
3431 Standard Nuclear Orientation (Angstroms)
3432 I Atom X Y Z
3433 ----------------------------------------------------------------
3434 1 Br -1.0068083975 -1.8896332204 -1.5340925628
3435 2 Mg -1.3086294034 0.1569590616 -0.2236557800
3436 3 O -3.3861861993 0.3117395782 -0.0499263038
3437 4 C -4.2811328387 -0.1465365764 -1.0810126988
3438 5 H -3.6846889187 -0.6661273493 -1.8280996673
3439 6 H -4.9919968455 -0.8508509388 -0.6392484246
3440 7 C -3.9155677107 1.5081804893 0.5596187973
3441 8 H -4.1351361838 1.2943702209 1.6059551433
3442 9 H -3.1350105355 2.2695926652 0.5069974459
3443 10 C -4.9652031843 1.1170406271 -1.5588942478
3444 11 H -5.9022930346 0.9139045463 -2.0744771356
3445 12 H -4.3075842494 1.6637543923 -2.2370700256
3446 13 C -5.1572743667 1.8827835590 -0.2492992689
3447 14 H -5.2378007219 2.9587496832 -0.3914515712
3448 15 H -6.0605963179 1.5403157258 0.2576423485
3449 16 O -0.9762091711 -0.3957506677 1.7436245881
3450 17 C 0.2173058549 -0.0062511623 2.4455261827
3451 18 H 0.5891404929 0.9182368865 2.0103376046
3452 19 H -0.0487179449 0.1624729476 3.4942251364
3453 20 C -1.2075766246 -1.7682912048 2.1068482926
3454 21 H -1.8337467735 -2.2142939147 1.3367698222
3455 22 H -1.7363781318 -1.7781749268 3.0640833002
3456 23 C 1.1456187478 -1.1969529286 2.2763102390
3457 24 H 1.8619092698 -1.2699341463 3.0926037804
3458 25 H 1.7065911748 -1.0975334847 1.3473749271
3459 26 C 0.1835404111 -2.4021381771 2.2076496428
3460 27 H 0.3888963090 -3.0114634451 1.3295700694
3461 28 H 0.2547167295 -3.0367574067 3.0901129190
3462 29 C -0.4352173570 2.0620705722 -0.6797085482
3463 30 H -0.5560545640 2.8731486832 0.0337489863
3464 31 C 0.9331011165 1.5630635610 -0.8831127963
3465 32 H 1.0700619036 1.0144559259 -1.8107835159
3466 33 C 2.0050534480 1.5209372401 -0.0705151661
3467 34 H -0.8797762375 2.3646547392 -1.6329241194
3468 35 C 3.1819574575 0.6683579363 -0.3232887341
3469 36 C 3.0713826545 -0.5406369698 -1.0143998255
3470 37 H 2.0985483001 -0.8848935797 -1.3461527188
3471 38 C 4.1878418835 -1.3250139383 -1.2560175966
3472 39 H 4.0767754440 -2.2565411302 -1.7973026238
3473 40 C 5.4338399843 -0.9353028056 -0.7900309499
3474 41 H 6.3036674610 -1.5544929803 -0.9706252330
3475 42 C 5.5512137121 0.2466956741 -0.0730005103
3476 43 H 6.5178994159 0.5560128499 0.3055724961
3477 44 C 4.4384995590 1.0366894411 0.1610133026
3478 45 H 4.5347342614 1.9549101293 0.7248251400
3479 46 O 2.1267259926 2.2263734781 1.1131552890
3480 47 C 1.8929719686 3.6146491294 1.0847629926
3481 48 H 2.5169809717 4.0588041652 1.8616765907
3482 49 H 2.1639598072 4.0364014389 0.1136149560
3483 50 H 0.8510975001 3.8675304842 1.2954697683
3484 ----------------------------------------------------------------
3485 Molecular Point Group C1 NOp = 1
3486 Largest Abelian Subgroup C1 NOp = 1
3487 Nuclear Repulsion Energy = 2681.97529017 hartrees
3488 There are 103 alpha and 103 beta electrons
3489 Applying Cartesian multipole field
3490 Component Value
3491 --------- -----
3492 (2,0,0) 1.00000E-12
3493 (0,2,0) 2.00000E-11
3494 (0,0,2) -3.00000E-11
3495 Nucleus-field energy = 5.3694192867e-09 hartrees
3496 Requested basis set is def2-TZVP
3497 There are 367 shells and 893 basis functions
3498 A cutoff of 1.0D-12 yielded 43859 shell pairs
3499 There are 247789 function pairs ( 309739 Cartesian)
3500 Smallest overlap matrix eigenvalue = 6.93E-06
3501 Guess MOs from SCF MO coefficient file
3502
3503 -----------------------------------------------------------------------
3504 General SCF calculation program by
3505 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
3506 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
3507 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
3508 Bang C. Huynh
3509 -----------------------------------------------------------------------
3510 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
3511 Correlation: 1.0000 wB97X-D
3512 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
3513 Dispersion: Grimme D
3514 A restricted SCF calculation will be
3515 performed using DIIS
3516 SCF converges when DIIS error is below 1.0e-08
3517 ---------------------------------------
3518 Cycle Energy DIIS error
3519 ---------------------------------------
3520 1 -3702.2394686450 5.15e-04
3521 2 -3702.2727994350 9.95e-05
3522 3 -3702.2746614068 6.28e-05
3523 4 -3702.2749491226 1.99e-05
3524 5 -3702.2749885484 6.48e-06
3525 6 -3702.2749925963 1.52e-06
3526 7 -3702.2749929811 7.60e-07
3527 8 -3702.2749930688 2.39e-07
3528 9 -3702.2749930801 9.48e-08
3529 10 -3702.2749930822 3.92e-08
3530 11 -3702.2749930825 1.35e-08
3531 12 -3702.2749930826 5.82e-09 Convergence criterion met
3532 ---------------------------------------
3533 SCF time: CPU 7982.44s wall 515.00s
3534 SCF energy = -3702.27499308
3535 Total energy = -3702.27499308
3536
3537 --------------------------------------------------------------
3538
3539 Orbital Energies (a.u.)
3540 --------------------------------------------------------------
3541
3542 Alpha MOs
3543 -- Occupied --
3544 -483.04769 -62.59696 -56.38603 -56.38550 -56.38546 -46.92374
3545 -19.30787 -19.30087 -19.25218 -10.36066 -10.35503 -10.34566
3546 -10.33861 -10.31640 -10.31275 -10.30937 -10.30267 -10.28835
3547 -10.28452 -10.27601 -10.26807 -10.26714 -10.26564 -10.26364
3548 -10.26350 -10.26302 -10.22858 -8.73814 -6.55335 -6.55159
3549 -6.55146 -3.18344 -2.65827 -2.65771 -2.65761 -2.65617
3550 -2.65617 -1.91536 -1.91494 -1.91199 -1.18722 -1.18056
3551 -1.14000 -0.94356 -0.91902 -0.89315 -0.87511 -0.87320
3552 -0.85522 -0.82893 -0.82250 -0.79121 -0.78600 -0.72730
3553 -0.72411 -0.72100 -0.71492 -0.69819 -0.68372 -0.66865
3554 -0.63470 -0.62633 -0.62304 -0.61812 -0.60052 -0.60028
3555 -0.56607 -0.56199 -0.55164 -0.54469 -0.54167 -0.53893
3556 -0.52612 -0.52428 -0.51484 -0.51052 -0.50051 -0.49503
3557 -0.48474 -0.48325 -0.46716 -0.46183 -0.45642 -0.45484
3558 -0.44610 -0.44367 -0.44265 -0.43676 -0.43036 -0.41733
3559 -0.41326 -0.40957 -0.39906 -0.39465 -0.39055 -0.37948
3560 -0.35590 -0.34178 -0.32576 -0.32412 -0.32075 -0.31296
3561 -0.23452
3562 -- Virtual --
3563 0.05501 0.07234 0.07715 0.09822 0.10398 0.11266
3564 0.12219 0.12539 0.13390 0.13747 0.14061 0.14627
3565 0.14864 0.15088 0.15465 0.15755 0.16405 0.16626
3566 0.17243 0.17645 0.17915 0.17984 0.18527 0.18775
3567 0.19025 0.19406 0.19615 0.20043 0.20228 0.20450
3568 0.21336 0.21894 0.22087 0.22547 0.22907 0.23291
3569 0.23530 0.23791 0.24823 0.25023 0.25391 0.26181
3570 0.26282 0.26935 0.27277 0.27637 0.27926 0.28215
3571 0.28837 0.28908 0.30095 0.30453 0.30848 0.31082
3572 0.31251 0.31470 0.31960 0.32196 0.32929 0.33092
3573 0.33335 0.33904 0.34108 0.34813 0.35397 0.35915
3574 0.36212 0.36995 0.37463 0.37864 0.38324 0.38539
3575 0.38784 0.39218 0.40052 0.40396 0.40571 0.41566
3576 0.41792 0.42027 0.42764 0.43043 0.43623 0.44006
3577 0.44167 0.44630 0.44865 0.45393 0.45671 0.45771
3578 0.46177 0.46554 0.47107 0.47212 0.47604 0.47642
3579 0.47950 0.48580 0.48716 0.48999 0.49287 0.49492
3580 0.49829 0.50243 0.50514 0.50758 0.50795 0.51213
3581 0.51456 0.51700 0.51843 0.52287 0.52436 0.53068
3582 0.53192 0.53642 0.54121 0.54197 0.54654 0.54864
3583 0.55198 0.55525 0.56195 0.56420 0.56911 0.57190
3584 0.57832 0.57914 0.58438 0.58648 0.58924 0.59978
3585 0.60395 0.60481 0.60674 0.61501 0.62066 0.62500
3586 0.62870 0.63396 0.64076 0.65231 0.65491 0.66121
3587 0.66505 0.67183 0.67586 0.68180 0.69185 0.69543
3588 0.70638 0.70939 0.72069 0.72430 0.73133 0.73854
3589 0.74055 0.74905 0.75475 0.76199 0.76742 0.77282
3590 0.77764 0.78107 0.78599 0.78934 0.79829 0.80055
3591 0.80568 0.81478 0.81930 0.82555 0.83095 0.83433
3592 0.83769 0.84603 0.85185 0.85883 0.86361 0.87672
3593 0.87801 0.88030 0.89177 0.89409 0.89613 0.90973
3594 0.91635 0.92676 0.93115 0.93327 0.94276 0.94769
3595 0.95358 0.96165 0.96398 0.96951 0.97383 0.97681
3596 0.97933 0.98345 0.99270 0.99792 1.00028 1.00315
3597 1.01221 1.01719 1.02259 1.02787 1.03168 1.03910
3598 1.05221 1.06039 1.06837 1.07106 1.07505 1.08311
3599 1.09131 1.09523 1.10455 1.10762 1.11359 1.12765
3600 1.13047 1.13950 1.14340 1.14865 1.15488 1.15917
3601 1.16317 1.16989 1.17550 1.17908 1.19313 1.19500
3602 1.19747 1.21400 1.21727 1.22445 1.23297 1.24531
3603 1.24877 1.25487 1.26712 1.26813 1.27583 1.28387
3604 1.28701 1.29639 1.29824 1.30458 1.30831 1.31469
3605 1.31946 1.33120 1.33507 1.34281 1.34924 1.36146
3606 1.37315 1.37538 1.38343 1.39677 1.40689 1.41006
3607 1.42006 1.42132 1.42381 1.44791 1.46145 1.47679
3608 1.50130 1.51232 1.52436 1.52948 1.53767 1.54922
3609 1.56960 1.57029 1.57303 1.58108 1.58256 1.58505
3610 1.59212 1.60392 1.60840 1.60923 1.61280 1.61791
3611 1.62041 1.62663 1.62988 1.63575 1.64012 1.64762
3612 1.64909 1.65477 1.65620 1.65915 1.66378 1.66687
3613 1.67410 1.68268 1.68679 1.69246 1.69588 1.70214
3614 1.70666 1.71307 1.72043 1.72804 1.73265 1.73629
3615 1.73987 1.74356 1.74952 1.75809 1.76263 1.77164
3616 1.77940 1.78199 1.78813 1.78909 1.80023 1.81033
3617 1.81145 1.81774 1.82217 1.82451 1.83070 1.83565
3618 1.84185 1.84274 1.85175 1.85357 1.85698 1.86093
3619 1.87282 1.88042 1.88380 1.88756 1.89099 1.89357
3620 1.90316 1.90832 1.91394 1.92443 1.93257 1.93927
3621 1.93967 1.94947 1.95339 1.96886 1.97091 1.97681
3622 1.98322 1.99215 1.99688 2.01414 2.01705 2.02203
3623 2.03252 2.03558 2.04136 2.05514 2.05798 2.07174
3624 2.07592 2.07798 2.09404 2.09978 2.10421 2.11165
3625 2.12018 2.12692 2.13514 2.15319 2.15545 2.16034
3626 2.16658 2.17702 2.18251 2.18629 2.19513 2.20324
3627 2.21379 2.21764 2.22728 2.24161 2.24801 2.25071
3628 2.26185 2.26711 2.28534 2.30043 2.30476 2.31387
3629 2.31850 2.32874 2.33001 2.34585 2.34874 2.35825
3630 2.36782 2.37260 2.38440 2.39067 2.39675 2.40099
3631 2.41132 2.41174 2.41913 2.43857 2.44961 2.45699
3632 2.46266 2.47162 2.47734 2.48467 2.49445 2.49629
3633 2.50993 2.51280 2.52377 2.52954 2.54080 2.54600
3634 2.55120 2.56228 2.56613 2.57689 2.57878 2.58761
3635 2.58990 2.59767 2.60525 2.62090 2.62799 2.63761
3636 2.64330 2.64451 2.65159 2.65718 2.66274 2.67198
3637 2.67856 2.68467 2.68894 2.69305 2.69785 2.70657
3638 2.70838 2.71401 2.72607 2.73077 2.73364 2.74118
3639 2.75034 2.75488 2.75767 2.76465 2.77209 2.77929
3640 2.78158 2.78297 2.79251 2.79376 2.79825 2.80466
3641 2.80990 2.81369 2.82372 2.82680 2.83318 2.83768
3642 2.84137 2.84818 2.85842 2.86097 2.86918 2.87387
3643 2.88234 2.88997 2.89429 2.90432 2.90611 2.90966
3644 2.92613 2.93189 2.93516 2.94313 2.95007 2.95310
3645 2.96388 2.96631 2.97099 2.97518 2.98300 2.98323
3646 2.99644 3.00202 3.01388 3.02606 3.03614 3.04386
3647 3.06101 3.06331 3.07361 3.08213 3.08471 3.10156
3648 3.10417 3.10844 3.11438 3.12294 3.13313 3.14234
3649 3.15083 3.15623 3.16593 3.16998 3.18141 3.18877
3650 3.19998 3.20184 3.20523 3.22418 3.22505 3.23707
3651 3.24197 3.24846 3.25543 3.25757 3.26726 3.27384
3652 3.27548 3.28087 3.28408 3.29372 3.30056 3.30707
3653 3.31375 3.32147 3.32841 3.33192 3.33418 3.33910
3654 3.34486 3.35472 3.35670 3.36230 3.36997 3.37803
3655 3.38117 3.38424 3.38865 3.39582 3.40146 3.40949
3656 3.41446 3.41850 3.42513 3.43509 3.43814 3.44225
3657 3.44678 3.44822 3.45472 3.46279 3.47051 3.47271
3658 3.47934 3.48575 3.49601 3.50480 3.51145 3.51474
3659 3.52177 3.52513 3.52958 3.53110 3.53845 3.54661
3660 3.55113 3.55772 3.57203 3.57348 3.57980 3.59502
3661 3.59854 3.60437 3.61893 3.62832 3.62873 3.63663
3662 3.63863 3.65161 3.65361 3.66103 3.67003 3.67349
3663 3.67943 3.68308 3.69317 3.69565 3.70297 3.71840
3664 3.72112 3.73642 3.74743 3.76038 3.76367 3.77493
3665 3.78562 3.78663 3.81435 3.81635 3.83731 3.83865
3666 3.85292 3.86209 3.87040 3.87600 3.88429 3.89470
3667 3.90579 3.92017 3.93173 3.94364 3.94686 3.97502
3668 3.98799 3.99779 4.01191 4.02551 4.04215 4.04562
3669 4.05521 4.05869 4.06935 4.08701 4.09967 4.10480
3670 4.11632 4.13112 4.13629 4.15077 4.17753 4.19234
3671 4.19842 4.20846 4.21324 4.24388 4.25439 4.26382
3672 4.26878 4.26956 4.28066 4.28446 4.28996 4.30787
3673 4.31210 4.32378 4.33049 4.34378 4.34853 4.35221
3674 4.35870 4.36678 4.37358 4.38286 4.38819 4.40348
3675 4.41038 4.41924 4.42215 4.42723 4.42933 4.44282
3676 4.44644 4.47192 4.47761 4.48844 4.52895 4.55500
3677 4.56424 4.57033 4.59313 4.60477 4.61631 4.63057
3678 4.63924 4.66508 4.68349 4.70120 4.71782 4.74855
3679 4.76074 4.76589 4.77772 4.79507 4.80930 4.82451
3680 4.83487 4.85195 4.89703 4.90157 4.91363 4.92147
3681 4.95734 4.96646 4.98720 4.99424 5.01881 5.03770
3682 5.04603 5.05163 5.16628 5.19525 5.21919 5.25065
3683 5.36087 5.39951 5.43236 5.46415 5.46646 5.49053
3684 5.50985 5.52066 5.56649 5.58984 5.64418 5.75123
3685 5.76643 5.81127 5.83054 5.83350 5.85854 5.89733
3686 5.93100 6.01545 6.05489 6.13107 6.18391 6.18539
3687 6.21140 6.23938 6.39835 6.49151 6.64364 6.65619
3688 6.67111 6.69907 6.71780 6.83999 6.87027 6.89910
3689 6.90927 6.92262 6.93651 6.98031 7.00835 7.09686
3690 7.23756 7.25123 7.30212 7.31094 7.39524 7.45265
3691 7.75293 22.30048 22.40006 22.46101 22.53709 22.54675
3692 22.58650 22.60270 22.62774 22.65490 22.70460 22.72600
3693 22.75240 22.77112 22.87240 22.93979 22.99110 23.20346
3694 23.47215 44.20025 44.28976 44.45210
3695 --------------------------------------------------------------
3696
3697 Ground-State Mulliken Net Atomic Charges
3698
3699 Atom Charge (a.u.)
3700 ----------------------------------------
3701 1 Br -0.573637
3702 2 Mg 0.793743
3703 3 O -0.389237
3704 4 C -0.074853
3705 5 H 0.174705
3706 6 H 0.113252
3707 7 C -0.041126
3708 8 H 0.115109
3709 9 H 0.140863
3710 10 C -0.181250
3711 11 H 0.123242
3712 12 H 0.123498
3713 13 C -0.202787
3714 14 H 0.123095
3715 15 H 0.115492
3716 16 O -0.396028
3717 17 C -0.066467
3718 18 H 0.165129
3719 19 H 0.098163
3720 20 C -0.047633
3721 21 H 0.166988
3722 22 H 0.100193
3723 23 C -0.150574
3724 24 H 0.110326
3725 25 H 0.120052
3726 26 C -0.191717
3727 27 H 0.134587
3728 28 H 0.107917
3729 29 C -0.691107
3730 30 H 0.119564
3731 31 C -0.028311
3732 32 H 0.173149
3733 33 C -0.023778
3734 34 H 0.140818
3735 35 C 0.191381
3736 36 C -0.249866
3737 37 H 0.183821
3738 38 C -0.132432
3739 39 H 0.112005
3740 40 C -0.127055
3741 41 H 0.109135
3742 42 C -0.100671
3743 43 H 0.106625
3744 44 C -0.220254
3745 45 H 0.119996
3746 46 O -0.371096
3747 47 C -0.171061
3748 48 H 0.121794
3749 49 H 0.128085
3750 50 H 0.098211
3751 ----------------------------------------
3752 Sum of atomic charges = 0.000000
3753
3754 -----------------------------------------------------------------
3755 Cartesian Multipole Moments
3756 -----------------------------------------------------------------
3757 Charge (ESU x 10^10)
3758 0.0000
3759 Dipole Moment (Debye)
3760 X -6.5853 Y 2.2616 Z 4.4494
3761 Tot 8.2631
3762 Quadrupole Moments (Debye-Ang)
3763 XX -132.0297 XY -9.3946 YY -155.5941
3764 XZ 2.1472 YZ -5.1698 ZZ -154.1594
3765 Octopole Moments (Debye-Ang^2)
3766 XXX -197.1220 XXY -0.4559 XYY -13.6947
3767 YYY -43.6025 XXZ -12.1677 XYZ 21.4457
3768 YYZ 22.8045 XZZ -37.1697 YZZ -25.5238
3769 ZZZ 18.3257
3770 Hexadecapole Moments (Debye-Ang^3)
3771 XXXX -8010.3269 XXXY -50.2761 XXYY -1835.0170
3772 XYYY 99.4295 YYYY -2606.3426 XXXZ -4.7515
3773 XXYZ 39.8763 XYYZ -64.9912 YYYZ -17.3127
3774 XXZZ -1800.1376 XYZZ 10.0196 YYZZ -746.8648
3775 XZZZ -137.3403 YZZZ -76.8969 ZZZZ -1819.4103
3776 -----------------------------------------------------------------
3777 Calculating analytic gradient of the SCF energy
3778 Gradient of SCF Energy
3779 1 2 3 4 5 6
3780 1 -0.0003907 -0.0000187 -0.0013016 0.0005667 -0.0000728 -0.0000150
3781 2 -0.0004617 -0.0001767 0.0000875 0.0001006 -0.0000792 -0.0000475
3782 3 0.0003676 -0.0022771 0.0006860 -0.0003688 -0.0000016 -0.0000379
3783 7 8 9 10 11 12
3784 1 -0.0001450 -0.0000352 0.0001457 -0.0000160 -0.0000073 -0.0000228
3785 2 -0.0003403 0.0000236 0.0000084 0.0000340 -0.0000111 0.0000107
3786 3 -0.0001685 0.0000527 0.0000609 0.0000600 -0.0000096 -0.0000304
3787 13 14 15 16 17 18
3788 1 0.0000362 0.0000072 -0.0000188 0.0013405 -0.0003846 0.0002228
3789 2 0.0000720 -0.0000234 -0.0000541 0.0005172 -0.0009108 0.0003636
3790 3 -0.0000831 0.0000367 0.0000000 0.0008242 0.0000052 -0.0003162
3791 19 20 21 22 23 24
3792 1 0.0000699 -0.0002239 0.0001169 -0.0001871 -0.0000061 0.0000221
3793 2 0.0001720 0.0005703 0.0000759 -0.0001569 0.0001415 -0.0000274
3794 3 0.0000377 -0.0000688 -0.0001823 -0.0000198 -0.0000240 -0.0000255
3795 25 26 27 28 29 30
3796 1 0.0000683 0.0000483 0.0000964 0.0000116 -0.0012154 -0.0010935
3797 2 0.0000727 0.0000321 -0.0000450 0.0000638 -0.0007074 0.0001793
3798 3 -0.0003482 -0.0000766 0.0000484 0.0000406 0.0042955 -0.0025464
3799 31 32 33 34 35 36
3800 1 0.0028648 -0.0004177 -0.0035903 -0.0001749 0.0004786 -0.0008689
3801 2 0.0023814 0.0006529 -0.0004354 -0.0012701 -0.0009786 0.0004459
3802 3 -0.0032871 -0.0003590 0.0030279 -0.0004344 0.0001473 0.0010645
3803 37 38 39 40 41 42
3804 1 -0.0000009 0.0009805 0.0000584 -0.0007506 0.0000350 0.0001216
3805 2 -0.0001024 -0.0000654 0.0000420 0.0000498 -0.0000894 0.0001562
3806 3 0.0002255 0.0000889 -0.0000638 -0.0002992 0.0000410 -0.0000073
3807 43 44 45 46 47 48
3808 1 -0.0000142 -0.0005028 -0.0001733 0.0044672 -0.0012380 -0.0003420
3809 2 -0.0000919 0.0001805 0.0000686 0.0002344 -0.0013737 -0.0001341
3810 3 -0.0000212 0.0000156 0.0000062 -0.0017105 0.0009513 0.0001054
3811 49 50
3812 1 0.0000920 0.0013771
3813 2 0.0000045 0.0008411
3814 3 0.0002273 0.0003508
3815 Max gradient component = 4.467E-03
3816 RMS gradient = 9.184E-04
3817 Gradient time: CPU 1802.52 s wall 115.69 s
3818
3819 Step 7 :
3820 Energy is -3702.2749930826
3821 Maximum Tolerance Converged?
3822 Gradient 8.34123136e-03 5.00000000e-05 false
3823 Displacement 2.05761413e-01 1.20000000e-03 false
3824 Energy change 1.10160994e-03 1.00000000e-06 false
3825
3826
3827 OPTIMIZATION CYCLE: 8
3828
3829 Scaling Magnitude of Eigenvalues
3830 Minimum: -25.00000000 Maximum: 25.00000000
3831 144 Hessian Eigenvalues to form next step
3832 0.00409605 0.00514714 0.00547576 0.00565259 0.00691643
3833 0.00832239 0.00852854 0.00981771 0.01106569 0.01404662
3834 0.01652935 0.01862748 0.01960353 0.01996594 0.02051375
3835 0.02102118 0.02154173 0.02190686 0.02232417 0.02292782
3836 0.02307601 0.02320654 0.02338613 0.02646597 0.02719888
3837 0.02921288 0.02966223 0.03133649 0.03285285 0.03550973
3838 0.03666775 0.03941873 0.04295466 0.04668974 0.04818026
3839 0.05041745 0.05073526 0.05163686 0.05179909 0.05313562
3840 0.05554171 0.05639070 0.05664593 0.05809513 0.05857129
3841 0.06098776 0.06229975 0.06291817 0.06377219 0.06400638
3842 0.06861364 0.06954248 0.06957336 0.06998413 0.07075158
3843 0.08760537 0.08773118 0.08852370 0.08919861 0.08987789
3844 0.09090067 0.09723096 0.09908831 0.10028260 0.10392684
3845 0.10605386 0.10749983 0.11418517 0.11447417 0.11593456
3846 0.12819731 0.13234267 0.13477757 0.15679702 0.15963009
3847 0.15989879 0.16000035 0.16000268 0.16001555 0.16052698
3848 0.16088389 0.16458686 0.17597600 0.18658101 0.19411737
3849 0.20265227 0.20357079 0.21328033 0.21866875 0.21997051
3850 0.22041090 0.23336459 0.24703559 0.25210385 0.26951668
3851 0.27369700 0.28003420 0.28083170 0.28314708 0.29530608
3852 0.29786423 0.29872492 0.32225395 0.32536447 0.32603401
3853 0.32670770 0.33713786 0.34111615 0.34307807 0.34386470
3854 0.34454242 0.34694137 0.34751493 0.34754909 0.34839284
3855 0.34904477 0.34944849 0.34970317 0.34999315 0.35001222
3856 0.35020730 0.35035250 0.35061126 0.35491085 0.35684025
3857 0.35686068 0.35702332 0.35831741 0.36455681 0.36604326
3858 0.36775093 0.37391416 0.37598951 0.38011879 0.40922899
3859 0.41499869 0.43913706 0.45749829 0.45882898 0.46727397
3860 0.49162996 0.50549739 0.52524740 0.80518569
3861
3862 Minimum Search taking a RFO step
3863 Searching for Lambda that minimizes along all modes
3864 Value of Lambda -0.00089670
3865 Norm of Stepsize 0.23408728
3866 RMS of Stepsize 0.01950727
3867
3868 Performing Iterative Coordinate Back-Transformation
3869
3870 Starting from Previous Position
3871
3872 iter: 0 rms: 6.7761084681e-02 maxdev: 2.6783908177e-01
3873 iter: 1 rms: 2.1846831195e-03 maxdev: 7.5098054279e-03
3874 iter: 2 rms: 2.2103377846e-06 maxdev: 8.5209856721e-06
3875 iter: 3 rms: 2.8410819485e-12 maxdev: 1.2687580276e-11 Success!
3876
3877 Finished Iterative Coordinate Back-Transformation
3878 ----------------------------------------------------------------
3879 Standard Nuclear Orientation (Angstroms)
3880 I Atom X Y Z
3881 ----------------------------------------------------------------
3882 1 Br -1.0425889702 -1.9042479386 -1.5317194434
3883 2 Mg -1.3214755094 0.1443063015 -0.2241097984
3884 3 O -3.3908536149 0.3168417893 -0.0371745638
3885 4 C -4.3061637063 -0.1548375612 -1.0447923395
3886 5 H -3.7256679900 -0.6968477112 -1.7883238418
3887 6 H -5.0173632330 -0.8410808611 -0.5761266175
3888 7 C -3.9002249434 1.5323004421 0.5536031657
3889 8 H -4.1051186461 1.3434887068 1.6075966867
3890 9 H -3.1140251013 2.2851837307 0.4715449710
3891 10 C -4.9839195499 1.1051123420 -1.5402633314
3892 11 H -5.9297635889 0.9008955777 -2.0391645202
3893 12 H -4.3296416839 1.6305264755 -2.2382897687
3894 13 C -5.1505632394 1.9002028673 -0.2447317493
3895 14 H -5.2240929084 2.9735582801 -0.4088146616
3896 15 H -6.0491576437 1.5765001742 0.2824332312
3897 16 O -1.0006424790 -0.4057128026 1.7425717523
3898 17 C 0.1789643688 -0.0046735967 2.4608333681
3899 18 H 0.5491401303 0.9226997677 2.0316949704
3900 19 H -0.1037545667 0.1609166544 3.5056063476
3901 20 C -1.2248277404 -1.7792338006 2.1066479848
3902 21 H -1.8417313800 -2.2325059182 1.3334828561
3903 22 H -1.7600188242 -1.7907747461 3.0602366971
3904 23 C 1.1208362215 -1.1874712877 2.3056554835
3905 24 H 1.8233995327 -1.2557343692 3.1341028850
3906 25 H 1.6969969123 -1.0813238417 1.3867056137
3907 26 C 0.1706040097 -2.4013607800 2.2190426402
3908 27 H 0.3899901197 -3.0037005548 1.3394684918
3909 28 H 0.2380999290 -3.0410565359 3.0981075656
3910 29 C -0.4243309680 2.0372323126 -0.6888262772
3911 30 H -0.5262650868 2.8429100287 0.0330421455
3912 31 C 0.9340679381 1.5234379187 -0.9012206604
3913 32 H 1.0700118233 0.9744600294 -1.8286002394
3914 33 C 1.9998537421 1.4898220314 -0.0825328886
3915 34 H -0.8764102191 2.3556461001 -1.6326617978
3916 35 C 3.1947703289 0.6626894050 -0.3322656884
3917 36 C 3.1208156218 -0.5060805277 -1.0941303042
3918 37 H 2.1631365242 -0.8307870834 -1.4847187143
3919 38 C 4.2505602762 -1.2708389707 -1.3339933196
3920 39 H 4.1672808339 -2.1724067858 -1.9285657097
3921 40 C 5.4753237936 -0.8998000950 -0.8010759741
3922 41 H 6.3562529749 -1.5027690259 -0.9824791849
3923 42 C 5.5570633991 0.2435513789 -0.0188558169
3924 43 H 6.5071115861 0.5378641467 0.4105459673
3925 44 C 4.4306291852 1.0127666510 0.2159348238
3926 45 H 4.4978324357 1.8984498235 0.8334684786
3927 46 O 2.0805981408 2.2019662431 1.1026323422
3928 47 C 1.9086092213 3.6004973141 1.0517156518
3929 48 H 2.5423404005 4.0333284200 1.8276607543
3930 49 H 2.2043472094 3.9960277874 0.0776778319
3931 50 H 0.8744110528 3.8953469716 1.2454242416
3932 ----------------------------------------------------------------
3933 Molecular Point Group C1 NOp = 1
3934 Largest Abelian Subgroup C1 NOp = 1
3935 Nuclear Repulsion Energy = 2678.51071476 hartrees
3936 There are 103 alpha and 103 beta electrons
3937 Applying Cartesian multipole field
3938 Component Value
3939 --------- -----
3940 (2,0,0) 1.00000E-12
3941 (0,2,0) 2.00000E-11
3942 (0,0,2) -3.00000E-11
3943 Nucleus-field energy = 4.7663830967e-09 hartrees
3944 Requested basis set is def2-TZVP
3945 There are 367 shells and 893 basis functions
3946 A cutoff of 1.0D-12 yielded 43757 shell pairs
3947 There are 246929 function pairs ( 308580 Cartesian)
3948 Smallest overlap matrix eigenvalue = 7.12E-06
3949 Guess MOs from SCF MO coefficient file
3950
3951 -----------------------------------------------------------------------
3952 General SCF calculation program by
3953 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
3954 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
3955 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
3956 Bang C. Huynh
3957 -----------------------------------------------------------------------
3958 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
3959 Correlation: 1.0000 wB97X-D
3960 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
3961 Dispersion: Grimme D
3962 A restricted SCF calculation will be
3963 performed using DIIS
3964 SCF converges when DIIS error is below 1.0e-08
3965 ---------------------------------------
3966 Cycle Energy DIIS error
3967 ---------------------------------------
3968 1 -3702.2647600514 2.94e-04
3969 2 -3702.2748280327 5.01e-05
3970 3 -3702.2755683334 1.45e-05
3971 4 -3702.2756113144 1.30e-05
3972 5 -3702.2756280077 2.20e-06
3973 6 -3702.2756287257 9.76e-07
3974 7 -3702.2756288538 3.04e-07
3975 8 -3702.2756288660 1.16e-07
3976 9 -3702.2756288682 3.84e-08
3977 10 -3702.2756288688 1.91e-08
3978 11 -3702.2756288687 6.16e-09 Convergence criterion met
3979 ---------------------------------------
3980 SCF time: CPU 7212.27s wall 465.00s
3981 SCF energy = -3702.27562887
3982 Total energy = -3702.27562887
3983
3984 --------------------------------------------------------------
3985
3986 Orbital Energies (a.u.)
3987 --------------------------------------------------------------
3988
3989 Alpha MOs
3990 -- Occupied --
3991 -483.04740 -62.59669 -56.38574 -56.38522 -56.38518 -46.92323
3992 -19.30787 -19.30082 -19.25100 -10.36071 -10.35501 -10.34546
3993 -10.33838 -10.31642 -10.31282 -10.30945 -10.30201 -10.28833
3994 -10.28477 -10.27643 -10.26797 -10.26709 -10.26520 -10.26386
3995 -10.26327 -10.26290 -10.22835 -8.73787 -6.55308 -6.55132
3996 -6.55120 -3.18300 -2.65800 -2.65744 -2.65734 -2.65592
3997 -2.65591 -1.91493 -1.91449 -1.91158 -1.18706 -1.18058
3998 -1.13826 -0.94341 -0.91916 -0.89303 -0.87531 -0.87318
3999 -0.85507 -0.82889 -0.82269 -0.79072 -0.78577 -0.72741
4000 -0.72420 -0.72106 -0.71501 -0.69808 -0.68381 -0.66832
4001 -0.63470 -0.62645 -0.62226 -0.61806 -0.60077 -0.60017
4002 -0.56606 -0.56200 -0.55179 -0.54369 -0.54177 -0.53932
4003 -0.52609 -0.52414 -0.51474 -0.51037 -0.50030 -0.49604
4004 -0.48454 -0.48348 -0.46726 -0.46191 -0.45630 -0.45485
4005 -0.44613 -0.44393 -0.44280 -0.43696 -0.42954 -0.41709
4006 -0.41359 -0.41043 -0.39878 -0.39478 -0.39061 -0.37893
4007 -0.35500 -0.34148 -0.32586 -0.32418 -0.32088 -0.31305
4008 -0.23453
4009 -- Virtual --
4010 0.05465 0.07225 0.07747 0.09820 0.10407 0.11274
4011 0.12257 0.12541 0.13342 0.13766 0.14047 0.14689
4012 0.14810 0.15115 0.15464 0.15760 0.16363 0.16648
4013 0.17195 0.17623 0.17916 0.17976 0.18504 0.18769
4014 0.18949 0.19384 0.19563 0.20097 0.20243 0.20462
4015 0.21335 0.21822 0.22111 0.22544 0.23009 0.23268
4016 0.23569 0.23830 0.24824 0.24987 0.25347 0.26223
4017 0.26248 0.26837 0.27234 0.27715 0.27884 0.28164
4018 0.28865 0.28991 0.30073 0.30447 0.30794 0.31019
4019 0.31273 0.31485 0.31933 0.32155 0.32813 0.33052
4020 0.33342 0.33848 0.34197 0.34770 0.35427 0.35937
4021 0.36129 0.37026 0.37442 0.37802 0.38246 0.38374
4022 0.38807 0.39196 0.40032 0.40372 0.40598 0.41522
4023 0.41764 0.41937 0.42787 0.43041 0.43639 0.44075
4024 0.44166 0.44702 0.44894 0.45390 0.45624 0.45718
4025 0.46151 0.46586 0.47076 0.47214 0.47543 0.47605
4026 0.47893 0.48596 0.48666 0.49013 0.49215 0.49546
4027 0.49957 0.50196 0.50479 0.50675 0.50821 0.51221
4028 0.51387 0.51703 0.51830 0.52362 0.52554 0.53039
4029 0.53303 0.53527 0.54107 0.54243 0.54563 0.54615
4030 0.55153 0.55453 0.56167 0.56320 0.56911 0.57202
4031 0.57738 0.57970 0.58276 0.58530 0.58733 0.59823
4032 0.60411 0.60527 0.60706 0.60966 0.61974 0.62380
4033 0.62754 0.63267 0.63927 0.65173 0.65472 0.66051
4034 0.66424 0.67491 0.67534 0.67847 0.69270 0.69718
4035 0.70273 0.70870 0.71803 0.72278 0.73046 0.73960
4036 0.74068 0.74808 0.75691 0.76120 0.76591 0.77470
4037 0.77706 0.77932 0.78258 0.78692 0.79527 0.80117
4038 0.80441 0.81266 0.81965 0.82567 0.83159 0.83356
4039 0.84201 0.84456 0.85236 0.85611 0.86415 0.87642
4040 0.87745 0.88101 0.88796 0.89270 0.89613 0.90985
4041 0.91484 0.92592 0.93022 0.93280 0.94027 0.94684
4042 0.95347 0.96059 0.96273 0.96825 0.97200 0.97627
4043 0.98067 0.98146 0.98951 0.99531 1.00157 1.00399
4044 1.01047 1.01922 1.02130 1.02843 1.03167 1.03996
4045 1.05365 1.05905 1.06809 1.07131 1.07718 1.08248
4046 1.08943 1.09633 1.10215 1.10757 1.11301 1.12528
4047 1.12990 1.14046 1.14361 1.14518 1.15220 1.15768
4048 1.16287 1.17006 1.17539 1.17919 1.19152 1.19393
4049 1.19471 1.21387 1.21775 1.22402 1.23345 1.24274
4050 1.24778 1.25624 1.26647 1.26832 1.27508 1.28182
4051 1.28566 1.29683 1.29766 1.30473 1.30821 1.31409
4052 1.31862 1.33044 1.33664 1.34345 1.34725 1.36010
4053 1.37171 1.37628 1.38401 1.39707 1.40449 1.40814
4054 1.41819 1.42183 1.42361 1.44586 1.45975 1.47687
4055 1.50065 1.50878 1.52282 1.53053 1.53877 1.54970
4056 1.56743 1.56926 1.57229 1.57836 1.58120 1.58245
4057 1.59133 1.60250 1.60477 1.61029 1.61175 1.61735
4058 1.61845 1.62520 1.62906 1.63475 1.63946 1.64546
4059 1.64840 1.65547 1.65710 1.65982 1.66259 1.66697
4060 1.67356 1.68198 1.68640 1.69364 1.69569 1.70093
4061 1.70519 1.71234 1.71865 1.72634 1.72926 1.73798
4062 1.73871 1.74397 1.74891 1.75740 1.76353 1.76895
4063 1.77821 1.78352 1.78734 1.78884 1.79927 1.80834
4064 1.81293 1.81590 1.82186 1.82318 1.82899 1.83455
4065 1.84271 1.84350 1.85123 1.85337 1.85663 1.86092
4066 1.87192 1.87521 1.88194 1.88772 1.89000 1.89102
4067 1.90136 1.90365 1.91072 1.92119 1.93158 1.93919
4068 1.94198 1.94633 1.95479 1.96690 1.97489 1.97892
4069 1.98293 1.99257 1.99701 2.01479 2.01953 2.02255
4070 2.03001 2.03925 2.04244 2.05434 2.05670 2.07285
4071 2.07562 2.07744 2.09225 2.09766 2.10703 2.11293
4072 2.12072 2.12592 2.13594 2.15222 2.15442 2.15813
4073 2.16835 2.17698 2.18179 2.18897 2.19293 2.20520
4074 2.21297 2.21804 2.22852 2.24031 2.24754 2.25090
4075 2.26040 2.26793 2.28514 2.29292 2.30802 2.31363
4076 2.31782 2.32513 2.33041 2.34461 2.34789 2.35746
4077 2.36961 2.37483 2.38511 2.39279 2.39882 2.40421
4078 2.41193 2.41479 2.42369 2.43728 2.44871 2.45757
4079 2.46123 2.47068 2.47628 2.48461 2.49263 2.49457
4080 2.51040 2.51147 2.52256 2.52781 2.54181 2.54700
4081 2.55134 2.56145 2.56507 2.57616 2.57885 2.58405
4082 2.58852 2.59841 2.60670 2.62307 2.62551 2.63578
4083 2.64340 2.64462 2.65164 2.65667 2.66170 2.67022
4084 2.68130 2.68530 2.68777 2.69199 2.69839 2.70698
4085 2.71010 2.71395 2.72587 2.72972 2.73364 2.73926
4086 2.74865 2.75389 2.75824 2.76324 2.77246 2.77854
4087 2.78140 2.78436 2.78994 2.79378 2.80021 2.80578
4088 2.80865 2.81206 2.82102 2.82535 2.83385 2.83880
4089 2.84370 2.85266 2.85346 2.86227 2.86717 2.87220
4090 2.88135 2.88804 2.89400 2.90289 2.90479 2.90950
4091 2.92562 2.93017 2.93499 2.94333 2.94982 2.95422
4092 2.96023 2.96475 2.97048 2.97404 2.98264 2.98559
4093 2.99532 3.00447 3.01352 3.02542 3.03759 3.04605
4094 3.06062 3.06308 3.07301 3.08001 3.08602 3.10147
4095 3.10198 3.10956 3.11381 3.12262 3.13073 3.14035
4096 3.14785 3.15395 3.16603 3.16931 3.18124 3.18844
4097 3.19795 3.20075 3.20476 3.22346 3.22525 3.23568
4098 3.24306 3.24909 3.25579 3.25696 3.26428 3.27392
4099 3.27471 3.27979 3.28461 3.29247 3.29849 3.30600
4100 3.31487 3.32065 3.32692 3.33160 3.33432 3.34067
4101 3.34540 3.35126 3.35678 3.36288 3.37093 3.37443
4102 3.37944 3.38365 3.38812 3.39734 3.40245 3.40874
4103 3.41430 3.41808 3.42494 3.43419 3.43790 3.44172
4104 3.44643 3.44736 3.45401 3.45882 3.46833 3.47131
4105 3.47868 3.48668 3.49394 3.50561 3.51130 3.51391
4106 3.51967 3.52476 3.52906 3.52999 3.53721 3.54705
4107 3.55101 3.55755 3.56969 3.57188 3.58130 3.59594
4108 3.60006 3.60582 3.61969 3.62700 3.63341 3.63545
4109 3.63743 3.65019 3.65378 3.66013 3.66892 3.67221
4110 3.67831 3.68429 3.69440 3.69794 3.70411 3.71759
4111 3.72373 3.73532 3.74757 3.75829 3.76384 3.77450
4112 3.78607 3.78721 3.80793 3.81649 3.83698 3.83878
4113 3.85395 3.86173 3.87317 3.87606 3.88260 3.89388
4114 3.90308 3.92125 3.93231 3.94430 3.94577 3.97359
4115 3.98746 3.99651 4.01187 4.02540 4.04081 4.04514
4116 4.05553 4.05882 4.06718 4.08540 4.09908 4.10486
4117 4.11474 4.13258 4.13640 4.15394 4.18033 4.18977
4118 4.19737 4.20644 4.21232 4.24534 4.25651 4.26437
4119 4.26650 4.26871 4.27954 4.28309 4.28712 4.30678
4120 4.31359 4.32616 4.33547 4.34361 4.34715 4.34946
4121 4.35907 4.36695 4.37507 4.38416 4.39052 4.40327
4122 4.40974 4.41720 4.42182 4.42679 4.42915 4.44259
4123 4.44889 4.47442 4.48057 4.49074 4.53130 4.55249
4124 4.56154 4.57153 4.59431 4.60521 4.61685 4.62780
4125 4.64201 4.66448 4.68945 4.70059 4.71606 4.74423
4126 4.76153 4.76577 4.77739 4.79091 4.80564 4.82118
4127 4.83475 4.85157 4.89392 4.90121 4.91299 4.92732
4128 4.95740 4.96509 4.99110 4.99677 5.01873 5.02954
4129 5.04712 5.05042 5.16843 5.19557 5.21703 5.24637
4130 5.36077 5.40397 5.43198 5.46517 5.46603 5.49104
4131 5.50966 5.52171 5.56120 5.58602 5.64563 5.74993
4132 5.76416 5.81002 5.82949 5.83227 5.85884 5.89814
4133 5.93101 6.00800 6.07231 6.12948 6.18372 6.20073
4134 6.21246 6.23847 6.39164 6.48630 6.64421 6.65662
4135 6.67188 6.70054 6.71873 6.83784 6.86898 6.90877
4136 6.90899 6.92341 6.93599 6.98389 7.00868 7.11141
4137 7.23681 7.25088 7.30503 7.31187 7.39477 7.44673
4138 7.75309 22.30134 22.39953 22.45948 22.53889 22.54623
4139 22.58705 22.60270 22.62590 22.65602 22.70327 22.72265
4140 22.75292 22.77088 22.87099 22.93912 22.99093 23.20434
4141 23.47725 44.19845 44.29092 44.44915
4142 --------------------------------------------------------------
4143
4144 Ground-State Mulliken Net Atomic Charges
4145
4146 Atom Charge (a.u.)
4147 ----------------------------------------
4148 1 Br -0.573271
4149 2 Mg 0.793149
4150 3 O -0.387527
4151 4 C -0.074047
4152 5 H 0.174839
4153 6 H 0.113011
4154 7 C -0.041470
4155 8 H 0.115435
4156 9 H 0.141849
4157 10 C -0.181710
4158 11 H 0.123290
4159 12 H 0.123501
4160 13 C -0.202321
4161 14 H 0.123207
4162 15 H 0.115536
4163 16 O -0.394762
4164 17 C -0.068423
4165 18 H 0.165902
4166 19 H 0.097764
4167 20 C -0.049515
4168 21 H 0.167686
4169 22 H 0.099966
4170 23 C -0.160702
4171 24 H 0.110303
4172 25 H 0.129336
4173 26 C -0.189470
4174 27 H 0.134537
4175 28 H 0.107766
4176 29 C -0.695432
4177 30 H 0.120363
4178 31 C -0.007759
4179 32 H 0.166820
4180 33 C -0.023229
4181 34 H 0.141507
4182 35 C 0.182041
4183 36 C -0.241878
4184 37 H 0.170387
4185 38 C -0.129879
4186 39 H 0.112148
4187 40 C -0.127653
4188 41 H 0.109010
4189 42 C -0.099475
4190 43 H 0.106396
4191 44 C -0.220868
4192 45 H 0.121429
4193 46 O -0.375884
4194 47 C -0.170694
4195 48 H 0.121204
4196 49 H 0.128858
4197 50 H 0.098730
4198 ----------------------------------------
4199 Sum of atomic charges = 0.000000
4200
4201 -----------------------------------------------------------------
4202 Cartesian Multipole Moments
4203 -----------------------------------------------------------------
4204 Charge (ESU x 10^10)
4205 0.0000
4206 Dipole Moment (Debye)
4207 X -6.5856 Y 2.3479 Z 4.4461
4208 Tot 8.2856
4209 Quadrupole Moments (Debye-Ang)
4210 XX -132.2246 XY -9.5651 YY -155.7414
4211 XZ 2.0364 YZ -5.1864 ZZ -153.7850
4212 Octopole Moments (Debye-Ang^2)
4213 XXX -197.7316 XXY -0.2468 XYY -14.1008
4214 YYY -40.9545 XXZ -10.1690 XYZ 22.5734
4215 YYZ 22.8607 XZZ -34.5220 YZZ -25.5096
4216 ZZZ 18.3849
4217 Hexadecapole Moments (Debye-Ang^3)
4218 XXXX -8083.9927 XXXY -66.4692 XXYY -1847.1187
4219 XYYY 91.7797 YYYY -2587.9675 XXXZ 16.8588
4220 XXYZ 44.6292 XYYZ -61.4454 YYYZ -20.3425
4221 XXZZ -1808.8516 XYZZ 5.5983 YYZZ -745.9718
4222 XZZZ -128.4048 YZZZ -74.3143 ZZZZ -1836.4466
4223 -----------------------------------------------------------------
4224 Calculating analytic gradient of the SCF energy
4225 Gradient of SCF Energy
4226 1 2 3 4 5 6
4227 1 -0.0005332 -0.0002645 -0.0005088 0.0002775 -0.0000736 0.0000289
4228 2 -0.0002157 -0.0001636 -0.0003921 -0.0000126 -0.0000352 -0.0000032
4229 3 0.0006369 -0.0020605 0.0008050 -0.0006090 0.0000562 0.0000058
4230 7 8 9 10 11 12
4231 1 -0.0001303 -0.0000289 0.0000751 0.0000135 -0.0000043 0.0000204
4232 2 -0.0000561 -0.0000046 0.0000361 0.0000222 -0.0000189 0.0000175
4233 3 -0.0000404 0.0000179 0.0000042 0.0000558 -0.0000096 -0.0000141
4234 13 14 15 16 17 18
4235 1 0.0000135 0.0000105 0.0000103 0.0012153 -0.0004687 0.0000468
4236 2 0.0000650 -0.0000238 -0.0000363 0.0005818 -0.0003068 -0.0000098
4237 3 -0.0000320 0.0000250 -0.0000057 0.0005468 -0.0002076 0.0001201
4238 19 20 21 22 23 24
4239 1 0.0000695 -0.0003547 0.0001346 -0.0001431 -0.0000029 0.0000001
4240 2 0.0001664 0.0006033 -0.0000442 -0.0001547 0.0000958 -0.0000551
4241 3 -0.0000247 -0.0001677 -0.0001069 -0.0000732 0.0000916 -0.0000766
4242 25 26 27 28 29 30
4243 1 -0.0000056 0.0000919 0.0000166 0.0000288 -0.0000337 -0.0010289
4244 2 0.0000127 -0.0000603 -0.0001172 0.0000536 -0.0003658 0.0001640
4245 3 -0.0001428 -0.0000475 0.0000354 0.0000325 0.0042607 -0.0027323
4246 31 32 33 34 35 36
4247 1 0.0032963 0.0000230 -0.0040630 -0.0003428 0.0008669 -0.0005865
4248 2 0.0013965 0.0000414 -0.0019057 -0.0008105 -0.0010820 0.0007665
4249 3 -0.0025293 -0.0002492 0.0021900 0.0000447 -0.0003829 0.0008395
4250 37 38 39 40 41 42
4251 1 -0.0005570 0.0012137 0.0000717 -0.0011069 0.0000390 -0.0002681
4252 2 0.0007438 -0.0001581 -0.0000383 -0.0003340 -0.0000388 0.0009079
4253 3 -0.0002029 0.0003226 -0.0000517 -0.0005463 -0.0000245 0.0004248
4254 43 44 45 46 47 48
4255 1 0.0000474 0.0006733 -0.0001891 0.0026474 -0.0009086 -0.0002175
4256 2 -0.0000991 -0.0003135 -0.0000217 0.0008939 -0.0002896 0.0001287
4257 3 -0.0000568 -0.0004421 0.0000476 -0.0017251 0.0012221 0.0001025
4258 49 50
4259 1 -0.0002404 0.0011296
4260 2 -0.0000159 0.0004861
4261 3 0.0005689 0.0001051
4262 Max gradient component = 4.261E-03
4263 RMS gradient = 8.429E-04
4264 Gradient time: CPU 1796.08 s wall 115.42 s
4265
4266 Step 8 :
4267 Energy is -3702.2756288687
4268 Maximum Tolerance Converged?
4269 Gradient 7.38951450e-03 5.00000000e-05 false
4270 Displacement 1.06557991e-01 1.20000000e-03 false
4271 Energy change 6.35786177e-04 1.00000000e-06 false
4272
4273
4274 OPTIMIZATION CYCLE: 9
4275
4276 Scaling Magnitude of Eigenvalues
4277 Minimum: -25.00000000 Maximum: 25.00000000
4278 144 Hessian Eigenvalues to form next step
4279 0.00336012 0.00501924 0.00541900 0.00563556 0.00689956
4280 0.00831340 0.00865148 0.00981660 0.01109460 0.01385023
4281 0.01584758 0.01664890 0.01960533 0.01995532 0.02060507
4282 0.02120336 0.02154214 0.02191063 0.02237511 0.02291927
4283 0.02307401 0.02320662 0.02338762 0.02422151 0.02657729
4284 0.02720369 0.03071412 0.03284638 0.03401084 0.03548834
4285 0.03667642 0.03908577 0.04395586 0.04672878 0.04818016
4286 0.05046167 0.05075780 0.05162427 0.05180563 0.05313766
4287 0.05613601 0.05638362 0.05679318 0.05809526 0.05857434
4288 0.06098597 0.06230363 0.06290349 0.06379544 0.06401722
4289 0.06861354 0.06954180 0.06975282 0.06998171 0.07169369
4290 0.08761021 0.08773304 0.08853743 0.08920282 0.08987730
4291 0.09090322 0.09725624 0.09903704 0.10061606 0.10393757
4292 0.10628821 0.10751163 0.11418351 0.11445857 0.11595253
4293 0.12844847 0.13099739 0.13576186 0.15604517 0.15971460
4294 0.15977101 0.15999471 0.16000076 0.16000887 0.16039986
4295 0.16140085 0.16509385 0.17630826 0.18351916 0.19212063
4296 0.20118433 0.20266080 0.21305650 0.21783353 0.22013777
4297 0.22182749 0.23414785 0.24843899 0.25220192 0.27129712
4298 0.27890241 0.28080424 0.28314131 0.29249735 0.29780926
4299 0.29871764 0.30351818 0.32474876 0.32574788 0.32629179
4300 0.32713188 0.33596087 0.34294436 0.34331447 0.34386451
4301 0.34456723 0.34694236 0.34751387 0.34755060 0.34839349
4302 0.34904260 0.34944864 0.34970941 0.34977649 0.35000863
4303 0.35020603 0.35034740 0.35060465 0.35545749 0.35684010
4304 0.35692090 0.35705572 0.35805634 0.36460756 0.36644748
4305 0.36798098 0.37327189 0.37594611 0.38008578 0.40988252
4306 0.41337594 0.43995740 0.45263898 0.45783926 0.46783334
4307 0.49160106 0.51192022 0.51674903 0.66877419
4308
4309 Minimum Search taking a RFO step
4310 Searching for Lambda that minimizes along all modes
4311 Value of Lambda -0.00101359
4312 Norm of Stepsize 0.31968501
4313 RMS of Stepsize 0.02664042
4314
4315 Performing Iterative Coordinate Back-Transformation
4316
4317 Starting from Previous Position
4318
4319 iter: 0 rms: 9.5414623900e-02 maxdev: 2.7902311974e-01
4320 iter: 1 rms: 3.7076109688e-03 maxdev: 1.8031696698e-02
4321 iter: 2 rms: 8.9829979883e-06 maxdev: 4.2423812812e-05
4322 iter: 3 rms: 8.0359312663e-11 maxdev: 4.7838193065e-10 Success!
4323
4324 Finished Iterative Coordinate Back-Transformation
4325 ----------------------------------------------------------------
4326 Standard Nuclear Orientation (Angstroms)
4327 I Atom X Y Z
4328 ----------------------------------------------------------------
4329 1 Br -1.1031592759 -1.9031638470 -1.5757238969
4330 2 Mg -1.3464973456 0.1275663521 -0.2360732119
4331 3 O -3.4024270464 0.3329069301 -0.0203031324
4332 4 C -4.3567930586 -0.1440231962 -0.9886642628
4333 5 H -3.8077344627 -0.7106446358 -1.7377106532
4334 6 H -5.0642589335 -0.8073702843 -0.4829511251
4335 7 C -3.8751702579 1.5683185191 0.5616166737
4336 8 H -4.0497500707 1.4029681342 1.6248313498
4337 9 H -3.0806339141 2.3067276236 0.4397414720
4338 10 C -5.0284321654 1.1167914443 -1.4894434167
4339 11 H -5.9917406865 0.9190411817 -1.9564891677
4340 12 H -4.3861080594 1.6170610537 -2.2164507502
4341 13 C -5.1435841308 1.9398876818 -0.2057437791
4342 14 H -5.2057652449 3.0108304677 -0.3894604999
4343 15 H -6.0306264052 1.6411684863 0.3545935324
4344 16 O -1.0338661210 -0.4469834906 1.7216635432
4345 17 C 0.1355670776 -0.0451120185 2.4570908040
4346 18 H 0.5057685493 0.8882932847 2.0415819825
4347 19 H -0.1621190409 0.1070157910 3.4996874028
4348 20 C -1.2519790729 -1.8247466312 2.0756747688
4349 21 H -1.8677460024 -2.2761201257 1.3007527791
4350 22 H -1.7856115260 -1.8431895223 3.0299409711
4351 23 C 1.0873196847 -1.2216098232 2.3049084233
4352 24 H 1.7747314079 -1.2961648225 3.1454631916
4353 25 H 1.6801690195 -1.1007115760 1.3988214894
4354 26 C 0.1461572277 -2.4400839711 2.1855754222
4355 27 H 0.3749373858 -3.0222052429 1.2948498254
4356 28 H 0.2114977868 -3.0981375997 3.0511627442
4357 29 C -0.4225662663 2.0027484316 -0.7061117367
4358 30 H -0.4943618084 2.7888870824 0.0415211241
4359 31 C 0.9205075084 1.4669774367 -0.9267805840
4360 32 H 1.0536312205 0.9151876819 -1.8523400572
4361 33 C 1.9865420422 1.4568992218 -0.1072908910
4362 34 H -0.8789028113 2.3547885937 -1.6349460628
4363 35 C 3.2074973865 0.6649554173 -0.3321376494
4364 36 C 3.1952220908 -0.4959565928 -1.1135191362
4365 37 H 2.2618785157 -0.8464602113 -1.5377333613
4366 38 C 4.3521384741 -1.2257441165 -1.3226067322
4367 39 H 4.3134650740 -2.1224226607 -1.9291105587
4368 40 C 5.5478947741 -0.8311774726 -0.7404784668
4369 41 H 6.4506742530 -1.4077972434 -0.8976915970
4370 42 C 5.5688263003 0.3013486869 0.0600616742
4371 43 H 6.4940788956 0.6148490519 0.5284491866
4372 44 C 4.4141736785 1.0370888728 0.2650617856
4373 45 H 4.4354321471 1.9133760168 0.8991099206
4374 46 O 2.0219038143 2.2018703900 1.0619009441
4375 47 C 1.9537401392 3.6070377495 0.9429554856
4376 48 H 2.6049386616 4.0329392479 1.7082347325
4377 49 H 2.2894801601 3.9341345993 -0.0432073852
4378 50 H 0.9361065504 3.9734445314 1.1017166224
4379 ----------------------------------------------------------------
4380 Molecular Point Group C1 NOp = 1
4381 Largest Abelian Subgroup C1 NOp = 1
4382 Nuclear Repulsion Energy = 2672.32238508 hartrees
4383 There are 103 alpha and 103 beta electrons
4384 Applying Cartesian multipole field
4385 Component Value
4386 --------- -----
4387 (2,0,0) 1.00000E-12
4388 (0,2,0) 2.00000E-11
4389 (0,0,2) -3.00000E-11
4390 Nucleus-field energy = 5.3195707535e-09 hartrees
4391 Requested basis set is def2-TZVP
4392 There are 367 shells and 893 basis functions
4393 A cutoff of 1.0D-12 yielded 43626 shell pairs
4394 There are 246060 function pairs ( 307472 Cartesian)
4395 Smallest overlap matrix eigenvalue = 7.27E-06
4396 Guess MOs from SCF MO coefficient file
4397
4398 -----------------------------------------------------------------------
4399 General SCF calculation program by
4400 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
4401 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
4402 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
4403 Bang C. Huynh
4404 -----------------------------------------------------------------------
4405 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
4406 Correlation: 1.0000 wB97X-D
4407 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
4408 Dispersion: Grimme D
4409 A restricted SCF calculation will be
4410 performed using DIIS
4411 SCF converges when DIIS error is below 1.0e-08
4412 ---------------------------------------
4413 Cycle Energy DIIS error
4414 ---------------------------------------
4415 1 -3702.2643716984 3.36e-04
4416 2 -3702.2756700871 5.06e-05
4417 3 -3702.2762618740 1.39e-05
4418 4 -3702.2762867467 1.20e-05
4419 5 -3702.2763015460 1.99e-06
4420 6 -3702.2763021411 1.03e-06
4421 7 -3702.2763023025 3.52e-07
4422 8 -3702.2763023246 1.13e-07
4423 9 -3702.2763023281 5.42e-08
4424 10 -3702.2763023288 2.02e-08
4425 11 -3702.2763023289 7.66e-09 Convergence criterion met
4426 ---------------------------------------
4427 SCF time: CPU 7262.39s wall 468.00s
4428 SCF energy = -3702.27630233
4429 Total energy = -3702.27630233
4430
4431 --------------------------------------------------------------
4432
4433 Orbital Energies (a.u.)
4434 --------------------------------------------------------------
4435
4436 Alpha MOs
4437 -- Occupied --
4438 -483.04682 -62.59612 -56.38517 -56.38466 -56.38461 -46.92249
4439 -19.30787 -19.30141 -19.24848 -10.36073 -10.35512 -10.34598
4440 -10.33931 -10.31547 -10.31291 -10.30951 -10.30088 -10.28892
4441 -10.28554 -10.27725 -10.26808 -10.26733 -10.26514 -10.26431
4442 -10.26340 -10.26329 -10.22785 -8.73731 -6.55251 -6.55078
4443 -6.55064 -3.18239 -2.65743 -2.65688 -2.65678 -2.65536
4444 -2.65536 -1.91434 -1.91385 -1.91103 -1.18704 -1.18094
4445 -1.13596 -0.94325 -0.91929 -0.89366 -0.87488 -0.87321
4446 -0.85540 -0.82916 -0.82350 -0.78912 -0.78514 -0.72724
4447 -0.72433 -0.72113 -0.71586 -0.69855 -0.68400 -0.66835
4448 -0.63475 -0.62677 -0.62101 -0.61823 -0.60089 -0.60052
4449 -0.56617 -0.56246 -0.55199 -0.54259 -0.54184 -0.53873
4450 -0.52611 -0.52463 -0.51472 -0.51056 -0.50058 -0.49693
4451 -0.48443 -0.48390 -0.46741 -0.46252 -0.45687 -0.45499
4452 -0.44671 -0.44429 -0.44317 -0.43767 -0.42869 -0.41684
4453 -0.41434 -0.41121 -0.39832 -0.39521 -0.39081 -0.37827
4454 -0.35339 -0.34085 -0.32597 -0.32403 -0.32060 -0.31337
4455 -0.23468
4456 -- Virtual --
4457 0.05389 0.07225 0.07755 0.09791 0.10436 0.11298
4458 0.12295 0.12530 0.13278 0.13772 0.14030 0.14619
4459 0.14837 0.15101 0.15416 0.15749 0.16264 0.16712
4460 0.17134 0.17586 0.17910 0.17927 0.18471 0.18755
4461 0.18935 0.19383 0.19455 0.20162 0.20293 0.20425
4462 0.21293 0.21688 0.22112 0.22493 0.23137 0.23196
4463 0.23615 0.23794 0.24852 0.24958 0.25268 0.26100
4464 0.26233 0.26828 0.27176 0.27743 0.27877 0.28111
4465 0.28963 0.29119 0.29932 0.30491 0.30572 0.30957
4466 0.31223 0.31361 0.31992 0.32139 0.32605 0.33058
4467 0.33235 0.33694 0.34202 0.34776 0.35421 0.35840
4468 0.36056 0.36952 0.37461 0.37780 0.38018 0.38353
4469 0.38855 0.39293 0.39978 0.40312 0.40768 0.41416
4470 0.41649 0.41920 0.42600 0.43016 0.43638 0.44189
4471 0.44221 0.44889 0.45032 0.45337 0.45576 0.45614
4472 0.46148 0.46641 0.47036 0.47253 0.47443 0.47576
4473 0.47858 0.48473 0.48636 0.48997 0.49108 0.49586
4474 0.50043 0.50122 0.50402 0.50494 0.50857 0.51209
4475 0.51344 0.51623 0.51899 0.52382 0.52639 0.52968
4476 0.53369 0.53403 0.54051 0.54102 0.54246 0.54455
4477 0.55153 0.55461 0.56175 0.56254 0.56917 0.57196
4478 0.57575 0.57974 0.58286 0.58450 0.58620 0.59731
4479 0.60158 0.60453 0.60628 0.60951 0.61981 0.62435
4480 0.62655 0.63159 0.63787 0.64704 0.65683 0.65912
4481 0.66476 0.67332 0.67583 0.68190 0.69209 0.69867
4482 0.70033 0.70839 0.71637 0.72066 0.73075 0.73833
4483 0.74259 0.74903 0.75845 0.75924 0.76318 0.77035
4484 0.77530 0.77916 0.78293 0.78664 0.79509 0.80212
4485 0.80525 0.81019 0.82111 0.82648 0.83163 0.83589
4486 0.84029 0.84644 0.85203 0.85529 0.86474 0.87641
4487 0.87845 0.88130 0.88357 0.88999 0.89447 0.90958
4488 0.91263 0.92135 0.92681 0.93333 0.93754 0.94637
4489 0.95300 0.95843 0.96143 0.96675 0.97049 0.97558
4490 0.98062 0.98103 0.98587 0.99256 1.00119 1.00490
4491 1.00984 1.01771 1.02223 1.02755 1.03312 1.03779
4492 1.05577 1.05731 1.06608 1.07215 1.07733 1.08209
4493 1.08767 1.09763 1.10004 1.10817 1.11421 1.12306
4494 1.13139 1.14108 1.14422 1.14616 1.15050 1.15478
4495 1.16409 1.17054 1.17669 1.18011 1.18892 1.19382
4496 1.19566 1.21330 1.21804 1.22373 1.23192 1.23853
4497 1.24616 1.25686 1.26609 1.26858 1.27366 1.27977
4498 1.28537 1.29647 1.29750 1.30417 1.30659 1.31101
4499 1.32107 1.32842 1.33846 1.34390 1.34719 1.35962
4500 1.36959 1.37610 1.38433 1.39939 1.40220 1.40970
4501 1.41781 1.42198 1.42676 1.44454 1.45670 1.47562
4502 1.49872 1.50465 1.52287 1.53020 1.53986 1.54905
4503 1.56451 1.56563 1.57010 1.57528 1.57918 1.58137
4504 1.58933 1.59582 1.60217 1.61007 1.61192 1.61525
4505 1.61847 1.62716 1.62951 1.63478 1.63933 1.64453
4506 1.64961 1.65469 1.65864 1.65915 1.66232 1.66842
4507 1.67366 1.68188 1.68633 1.69425 1.69483 1.70262
4508 1.70470 1.71111 1.71794 1.72293 1.72722 1.73781
4509 1.73908 1.74110 1.74892 1.75645 1.76357 1.76395
4510 1.78059 1.78613 1.78660 1.78870 1.79959 1.80532
4511 1.81500 1.81568 1.82056 1.82153 1.82685 1.83417
4512 1.84073 1.84354 1.84760 1.85220 1.85510 1.86130
4513 1.86981 1.87176 1.87910 1.88646 1.88976 1.89300
4514 1.89861 1.90115 1.91185 1.91967 1.93061 1.93821
4515 1.94102 1.94725 1.95835 1.96175 1.97568 1.97992
4516 1.98381 1.99339 1.99547 2.01355 2.01856 2.02249
4517 2.03213 2.04130 2.04342 2.04895 2.05782 2.07178
4518 2.07463 2.07971 2.09206 2.09548 2.11012 2.11568
4519 2.12162 2.12540 2.13573 2.15112 2.15211 2.15693
4520 2.16730 2.17842 2.17985 2.19071 2.19524 2.20953
4521 2.20977 2.21781 2.23234 2.23962 2.24742 2.25051
4522 2.26037 2.26842 2.28448 2.28557 2.31127 2.31406
4523 2.31806 2.32426 2.33220 2.34413 2.34761 2.35549
4524 2.36850 2.37587 2.38598 2.39368 2.39966 2.40633
4525 2.41421 2.41584 2.43152 2.43579 2.44915 2.45830
4526 2.46024 2.47118 2.47544 2.48364 2.48869 2.49455
4527 2.50732 2.51124 2.52199 2.52530 2.53944 2.54737
4528 2.55079 2.56026 2.56459 2.57485 2.57852 2.58160
4529 2.58798 2.59730 2.60786 2.62200 2.62813 2.63241
4530 2.64358 2.64558 2.65074 2.65418 2.66087 2.66787
4531 2.67946 2.68489 2.68681 2.69031 2.69711 2.70650
4532 2.71307 2.71385 2.72432 2.72633 2.73203 2.73668
4533 2.74707 2.75373 2.75692 2.76072 2.77240 2.77915
4534 2.78064 2.78531 2.78635 2.79316 2.80037 2.80508
4535 2.80664 2.81096 2.81872 2.82657 2.83440 2.83862
4536 2.84247 2.85084 2.86019 2.86504 2.86660 2.87088
4537 2.88101 2.88747 2.89216 2.90133 2.90301 2.90777
4538 2.92516 2.92969 2.93746 2.94188 2.94923 2.95398
4539 2.95773 2.96360 2.97203 2.97361 2.98288 2.99027
4540 2.99416 3.00606 3.01584 3.02554 3.04183 3.04584
4541 3.05766 3.06214 3.07143 3.07882 3.08431 3.10003
4542 3.10403 3.11229 3.11573 3.12177 3.12832 3.13971
4543 3.14378 3.15381 3.16577 3.16960 3.18045 3.18711
4544 3.19379 3.19997 3.20213 3.22160 3.22752 3.23240
4545 3.24275 3.24979 3.25559 3.25700 3.26307 3.27207
4546 3.27527 3.27841 3.28474 3.29003 3.29558 3.30669
4547 3.31486 3.31804 3.32694 3.33127 3.33338 3.34032
4548 3.34470 3.34612 3.35432 3.36474 3.36820 3.37143
4549 3.37819 3.38413 3.38827 3.39836 3.40597 3.40874
4550 3.41308 3.41746 3.42618 3.43426 3.43709 3.44258
4551 3.44641 3.44794 3.45367 3.45526 3.46485 3.46949
4552 3.47794 3.48776 3.49166 3.50176 3.50868 3.51364
4553 3.51925 3.52296 3.52847 3.53119 3.53740 3.54707
4554 3.55352 3.55806 3.56533 3.57340 3.58284 3.59632
4555 3.60186 3.61270 3.62031 3.62646 3.62898 3.63536
4556 3.63895 3.64988 3.65375 3.65989 3.66674 3.67030
4557 3.67847 3.68637 3.69454 3.69726 3.70399 3.71509
4558 3.72482 3.73330 3.74925 3.75747 3.76597 3.77645
4559 3.78610 3.78806 3.80213 3.81728 3.83660 3.83830
4560 3.85534 3.86260 3.87368 3.87716 3.87956 3.89223
4561 3.89982 3.92073 3.93139 3.94340 3.94797 3.97298
4562 3.98602 3.99440 4.01170 4.02507 4.03576 4.04498
4563 4.05533 4.05903 4.06434 4.08308 4.09831 4.10469
4564 4.10809 4.13444 4.13616 4.15767 4.17986 4.18774
4565 4.19703 4.20450 4.21159 4.25011 4.25652 4.26415
4566 4.26679 4.26867 4.27850 4.28108 4.28495 4.30422
4567 4.31161 4.32864 4.33770 4.34179 4.34590 4.35079
4568 4.35956 4.36820 4.37612 4.38571 4.39209 4.40251
4569 4.40884 4.41573 4.42101 4.42719 4.42958 4.44208
4570 4.44860 4.47662 4.48266 4.49694 4.53325 4.54861
4571 4.55786 4.57265 4.60121 4.60644 4.61775 4.62264
4572 4.64852 4.66481 4.69159 4.70002 4.70722 4.74150
4573 4.76046 4.76604 4.77671 4.79121 4.80485 4.81510
4574 4.83497 4.84949 4.88841 4.90050 4.91235 4.93407
4575 4.95717 4.96375 4.99277 5.00747 5.01861 5.02604
4576 5.04757 5.04843 5.16828 5.19812 5.21751 5.24245
4577 5.36039 5.40438 5.43086 5.46546 5.46712 5.49136
4578 5.51191 5.52434 5.55556 5.58490 5.64932 5.74891
4579 5.76202 5.80885 5.82781 5.82967 5.85867 5.89848
4580 5.93030 5.99293 6.10309 6.12816 6.18179 6.20882
4581 6.22219 6.23649 6.38102 6.46840 6.64472 6.65716
4582 6.67337 6.70165 6.72136 6.83315 6.86627 6.90785
4583 6.91594 6.93434 6.93677 6.98742 7.01022 7.13544
4584 7.23321 7.25058 7.30855 7.31571 7.39325 7.43340
4585 7.75298 22.30788 22.39867 22.45493 22.54054 22.54796
4586 22.58790 22.60264 22.62315 22.65827 22.70045 22.71973
4587 22.75412 22.77059 22.87121 22.93803 22.99201 23.20495
4588 23.48106 44.19550 44.29013 44.44616
4589 --------------------------------------------------------------
4590
4591 Ground-State Mulliken Net Atomic Charges
4592
4593 Atom Charge (a.u.)
4594 ----------------------------------------
4595 1 Br -0.573820
4596 2 Mg 0.790855
4597 3 O -0.384847
4598 4 C -0.073056
4599 5 H 0.174773
4600 6 H 0.112458
4601 7 C -0.041148
4602 8 H 0.115757
4603 9 H 0.143164
4604 10 C -0.182173
4605 11 H 0.123281
4606 12 H 0.123595
4607 13 C -0.202218
4608 14 H 0.123445
4609 15 H 0.115547
4610 16 O -0.393254
4611 17 C -0.072708
4612 18 H 0.168467
4613 19 H 0.098216
4614 20 C -0.052285
4615 21 H 0.168290
4616 22 H 0.100301
4617 23 C -0.166741
4618 24 H 0.110527
4619 25 H 0.134083
4620 26 C -0.187859
4621 27 H 0.134745
4622 28 H 0.107876
4623 29 C -0.698313
4624 30 H 0.121387
4625 31 C 0.007535
4626 32 H 0.163100
4627 33 C -0.020239
4628 34 H 0.142339
4629 35 C 0.171144
4630 36 C -0.247272
4631 37 H 0.167185
4632 38 C -0.124492
4633 39 H 0.111854
4634 40 C -0.128455
4635 41 H 0.109104
4636 42 C -0.101192
4637 43 H 0.106114
4638 44 C -0.216313
4639 45 H 0.123451
4640 46 O -0.378854
4641 47 C -0.172593
4642 48 H 0.120129
4643 49 H 0.129545
4644 50 H 0.099567
4645 ----------------------------------------
4646 Sum of atomic charges = 0.000000
4647
4648 -----------------------------------------------------------------
4649 Cartesian Multipole Moments
4650 -----------------------------------------------------------------
4651 Charge (ESU x 10^10)
4652 0.0000
4653 Dipole Moment (Debye)
4654 X -6.5442 Y 2.3508 Z 4.5337
4655 Tot 8.3010
4656 Quadrupole Moments (Debye-Ang)
4657 XX -132.1679 XY -9.8590 YY -155.4446
4658 XZ 1.4620 YZ -5.7796 ZZ -154.1434
4659 Octopole Moments (Debye-Ang^2)
4660 XXX -196.6249 XXY 1.0388 XYY -13.1866
4661 YYY -40.4321 XXZ -7.3000 XYZ 23.2197
4662 YYZ 23.1830 XZZ -31.6598 YZZ -25.4214
4663 ZZZ 21.0339
4664 Hexadecapole Moments (Debye-Ang^3)
4665 XXXX -8202.3786 XXXY -89.4823 XXYY -1868.2938
4666 XYYY 74.8735 YYYY -2597.1091 XXXZ 24.1449
4667 XXYZ 49.1525 XYYZ -62.7051 YYYZ -18.4066
4668 XXZZ -1826.6331 XYZZ -1.7557 YYZZ -746.3931
4669 XZZZ -130.4352 YZZZ -66.4734 ZZZZ -1818.8676
4670 -----------------------------------------------------------------
4671 Calculating analytic gradient of the SCF energy
4672 Gradient of SCF Energy
4673 1 2 3 4 5 6
4674 1 -0.0004074 -0.0002006 0.0005085 -0.0001667 -0.0000508 0.0000606
4675 2 0.0000856 0.0006544 -0.0008535 -0.0000079 0.0000095 0.0000643
4676 3 0.0004940 -0.0013043 0.0007211 -0.0006602 0.0000977 0.0000418
4677 7 8 9 10 11 12
4678 1 -0.0000655 0.0000045 0.0000815 0.0000290 0.0000030 0.0000573
4679 2 0.0001965 -0.0000383 0.0000197 -0.0000451 -0.0000092 0.0000154
4680 3 0.0001651 -0.0000459 -0.0000841 0.0000478 -0.0000214 0.0000051
4681 13 14 15 16 17 18
4682 1 -0.0000021 -0.0000099 0.0000293 0.0002480 -0.0005589 -0.0000340
4683 2 0.0000335 0.0000040 -0.0000041 0.0008179 0.0002708 -0.0004797
4684 3 -0.0000014 0.0000062 -0.0000219 0.0001405 -0.0003725 0.0005122
4685 19 20 21 22 23 24
4686 1 -0.0000501 -0.0003034 0.0000909 0.0000246 0.0000933 0.0000770
4687 2 -0.0001330 0.0002030 -0.0001275 -0.0000248 -0.0000510 -0.0000981
4688 3 -0.0000170 -0.0003199 0.0000719 -0.0000883 0.0002865 -0.0001318
4689 25 26 27 28 29 30
4690 1 -0.0001383 0.0001905 -0.0000632 0.0000652 0.0010158 -0.0005938
4691 2 -0.0000577 -0.0001796 -0.0001513 0.0000562 -0.0011852 0.0002001
4692 3 0.0001255 0.0000134 0.0000636 0.0000805 0.0023605 -0.0020176
4693 31 32 33 34 35 36
4694 1 0.0003496 0.0002549 -0.0025512 -0.0004070 0.0006741 0.0005228
4695 2 0.0009741 0.0007228 -0.0030167 -0.0000979 0.0007869 -0.0004331
4696 3 -0.0008817 -0.0000306 0.0013731 0.0003885 -0.0002392 -0.0002155
4697 37 38 39 40 41 42
4698 1 -0.0000689 0.0002928 0.0000171 -0.0004775 0.0000291 -0.0006380
4699 2 0.0003019 0.0002762 -0.0001158 -0.0004496 0.0000062 0.0006453
4700 3 0.0001666 0.0000998 0.0000763 -0.0003710 0.0000081 0.0003920
4701 43 44 45 46 47 48
4702 1 0.0000935 0.0009925 -0.0003165 0.0013287 -0.0000981 0.0000170
4703 2 -0.0000605 -0.0005702 0.0000436 0.0015259 0.0007195 -0.0002020
4704 3 -0.0000987 -0.0002206 0.0000390 -0.0018461 0.0008668 -0.0001186
4705 49 50
4706 1 -0.0003656 0.0004161
4707 2 0.0000878 -0.0003296
4708 3 0.0004711 -0.0000063
4709 Max gradient component = 3.017E-03
4710 RMS gradient = 6.012E-04
4711 Gradient time: CPU 1787.50 s wall 114.71 s
4712
4713 Step 9 :
4714 Energy is -3702.2763023289
4715 Maximum Tolerance Converged?
4716 Gradient 3.57171956e-03 5.00000000e-05 false
4717 Displacement 1.22297793e-01 1.20000000e-03 false
4718 Energy change 6.73460203e-04 1.00000000e-06 false
4719
4720
4721 OPTIMIZATION CYCLE: 10
4722
4723 Scaling Magnitude of Eigenvalues
4724 Minimum: -25.00000000 Maximum: 25.00000000
4725 144 Hessian Eigenvalues to form next step
4726 0.00266943 0.00490209 0.00538523 0.00565492 0.00687051
4727 0.00796545 0.00836001 0.00980815 0.01107523 0.01312979
4728 0.01491717 0.01694062 0.01964561 0.02012664 0.02060497
4729 0.02150131 0.02159187 0.02168834 0.02237273 0.02294435
4730 0.02308004 0.02320549 0.02338758 0.02543842 0.02675479
4731 0.02720234 0.03115856 0.03284684 0.03384742 0.03549945
4732 0.03686850 0.03911167 0.04385602 0.04672362 0.04818079
4733 0.05058726 0.05130442 0.05177210 0.05181481 0.05314876
4734 0.05609648 0.05637929 0.05676246 0.05809537 0.05857458
4735 0.06095121 0.06230416 0.06291312 0.06379700 0.06404747
4736 0.06861289 0.06954156 0.06980376 0.06998055 0.07186948
4737 0.08763958 0.08773170 0.08853122 0.08920367 0.08987672
4738 0.09090353 0.09721361 0.09905280 0.10074982 0.10399343
4739 0.10639314 0.10750887 0.11417509 0.11446697 0.11584174
4740 0.12820885 0.12972547 0.13611056 0.15579473 0.15973433
4741 0.15987362 0.16000060 0.16000575 0.16011425 0.16133385
4742 0.16147664 0.16451295 0.17675514 0.18578558 0.19286817
4743 0.20259142 0.20444242 0.21336342 0.21964656 0.22022953
4744 0.22865098 0.23434137 0.25050436 0.26038347 0.27141832
4745 0.27910795 0.28077505 0.28314137 0.29575779 0.29807718
4746 0.29874983 0.31356915 0.32149741 0.32598542 0.32609631
4747 0.32723990 0.33233064 0.34229839 0.34310517 0.34386948
4748 0.34456492 0.34694342 0.34751911 0.34755265 0.34839387
4749 0.34904075 0.34944864 0.34970509 0.34985772 0.35000861
4750 0.35019727 0.35034724 0.35061366 0.35648185 0.35683982
4751 0.35688796 0.35705202 0.35893035 0.36458494 0.36784060
4752 0.36817808 0.37322817 0.37696774 0.38006570 0.40923044
4753 0.41174288 0.44023361 0.44692401 0.45822938 0.46661810
4754 0.48939261 0.50284266 0.51643905 0.62952581
4755
4756 Minimum Search taking a RFO step
4757 Searching for Lambda that minimizes along all modes
4758 Value of Lambda -0.00062411
4759 Norm of Stepsize 0.32430743
4760 RMS of Stepsize 0.02702562
4761
4762 Performing Iterative Coordinate Back-Transformation
4763
4764 Starting from Previous Position
4765
4766 iter: 0 rms: 8.7820221656e-02 maxdev: 3.4765009700e-01
4767 iter: 1 rms: 4.6211506086e-03 maxdev: 1.9065032394e-02
4768 iter: 2 rms: 1.8577197171e-05 maxdev: 1.0498098922e-04
4769 iter: 3 rms: 3.6278382607e-10 maxdev: 2.3248911415e-09 Success!
4770
4771 Finished Iterative Coordinate Back-Transformation
4772 ----------------------------------------------------------------
4773 Standard Nuclear Orientation (Angstroms)
4774 I Atom X Y Z
4775 ----------------------------------------------------------------
4776 1 Br -1.1413987640 -1.8991095295 -1.6168917621
4777 2 Mg -1.3682005949 0.1191479738 -0.2534009821
4778 3 O -3.4153287511 0.3451728007 -0.0119866759
4779 4 C -4.4026451281 -0.1478838448 -0.9376709555
4780 5 H -3.8798206106 -0.7332397407 -1.6913176568
4781 6 H -5.0967974467 -0.7957477892 -0.3946571560
4782 7 C -3.8647922145 1.5945577283 0.5596089884
4783 8 H -4.0068007214 1.4510349502 1.6307955348
4784 9 H -3.0719257357 2.3268963554 0.3986419099
4785 10 C -5.0843448748 1.1051206746 -1.4441559523
4786 11 H -6.0628998076 0.9025549216 -1.8760801697
4787 12 H -4.4631551013 1.5862905939 -2.2016792705
4788 13 C -5.1550297828 1.9560410327 -0.1753404048
4789 14 H -5.2181899018 3.0231229729 -0.3800981483
4790 15 H -6.0253146305 1.6739991584 0.4189497954
4791 16 O -1.0420047162 -0.4654957628 1.6966702658
4792 17 C 0.1259897962 -0.0460193785 2.4263320134
4793 18 H 0.4789246031 0.8932145991 2.0068310506
4794 19 H -0.1691458326 0.1018505667 3.4702219124
4795 20 C -1.2361588094 -1.8466641992 2.0517924289
4796 21 H -1.8577067986 -2.3043759937 1.2853270788
4797 22 H -1.7544844693 -1.8730105913 3.0143960613
4798 23 C 1.0945822926 -1.2086794192 2.2701952513
4799 24 H 1.7799556006 -1.2774602843 3.1130033987
4800 25 H 1.6889435820 -1.0739502985 1.3673438001
4801 26 C 0.1718987423 -2.4403821593 2.1398285472
4802 27 H 0.4017948301 -3.0032094254 1.2370449796
4803 28 H 0.2551009442 -3.1121830575 2.9931828034
4804 29 C -0.4273652414 1.9888199093 -0.7393457795
4805 30 H -0.4779218037 2.7566638610 0.0315136061
4806 31 C 0.9040757257 1.4310946314 -0.9586944996
4807 32 H 1.0352557801 0.8654823384 -1.8764145607
4808 33 C 1.9639441177 1.4420207966 -0.1299195042
4809 34 H -0.8769300680 2.3648753286 -1.6619749098
4810 35 C 3.1935685931 0.6601572735 -0.3181129389
4811 36 C 3.2300529703 -0.4708123953 -1.1435352499
4812 37 H 2.3243159487 -0.8109947283 -1.6310370448
4813 38 C 4.4011309192 -1.1856085639 -1.3197502464
4814 39 H 4.4001821809 -2.0576269335 -1.9623160073
4815 40 C 5.5640754904 -0.8078970285 -0.6618610679
4816 41 H 6.4776152870 -1.3733931644 -0.7945174568
4817 42 C 5.5358101548 0.2935746207 0.1795327848
4818 43 H 6.4330058934 0.5947306953 0.7069013959
4819 44 C 4.3666649206 1.0166077755 0.3516119764
4820 45 H 4.3525778610 1.8691703355 1.0174918963
4821 46 O 1.9455676961 2.1962630705 1.0354474864
4822 47 C 2.0135225220 3.5992131855 0.8815256111
4823 48 H 2.6601107834 3.9902932312 1.6698257614
4824 49 H 2.4302390035 3.8643941240 -0.0930876131
4825 50 H 1.0239016850 4.0566636602 0.9738294113
4826 ----------------------------------------------------------------
4827 Molecular Point Group C1 NOp = 1
4828 Largest Abelian Subgroup C1 NOp = 1
4829 Nuclear Repulsion Energy = 2671.74000977 hartrees
4830 There are 103 alpha and 103 beta electrons
4831 Applying Cartesian multipole field
4832 Component Value
4833 --------- -----
4834 (2,0,0) 1.00000E-12
4835 (0,2,0) 2.00000E-11
4836 (0,0,2) -3.00000E-11
4837 Nucleus-field energy = 5.4405683008e-09 hartrees
4838 Requested basis set is def2-TZVP
4839 There are 367 shells and 893 basis functions
4840 A cutoff of 1.0D-12 yielded 43642 shell pairs
4841 There are 246242 function pairs ( 307808 Cartesian)
4842 Smallest overlap matrix eigenvalue = 7.34E-06
4843 Guess MOs from SCF MO coefficient file
4844
4845 -----------------------------------------------------------------------
4846 General SCF calculation program by
4847 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
4848 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
4849 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
4850 Bang C. Huynh
4851 -----------------------------------------------------------------------
4852 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
4853 Correlation: 1.0000 wB97X-D
4854 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
4855 Dispersion: Grimme D
4856 A restricted SCF calculation will be
4857 performed using DIIS
4858 SCF converges when DIIS error is below 1.0e-08
4859 ---------------------------------------
4860 Cycle Energy DIIS error
4861 ---------------------------------------
4862 1 -3702.2605671653 3.57e-04
4863 2 -3702.2756056955 6.13e-05
4864 3 -3702.2765746113 2.13e-05
4865 4 -3702.2766248690 1.81e-05
4866 5 -3702.2766596995 2.80e-06
4867 6 -3702.2766607878 1.28e-06
4868 7 -3702.2766610448 4.13e-07
4869 8 -3702.2766610715 1.31e-07
4870 9 -3702.2766610753 6.14e-08
4871 10 -3702.2766610761 2.37e-08
4872 11 -3702.2766610763 9.07e-09 Convergence criterion met
4873 ---------------------------------------
4874 SCF time: CPU 7308.98s wall 471.00s
4875 SCF energy = -3702.27666108
4876 Total energy = -3702.27666108
4877
4878 --------------------------------------------------------------
4879
4880 Orbital Energies (a.u.)
4881 --------------------------------------------------------------
4882
4883 Alpha MOs
4884 -- Occupied --
4885 -483.04627 -62.59556 -56.38462 -56.38410 -56.38406 -46.92270
4886 -19.30793 -19.30118 -19.24751 -10.36067 -10.35528 -10.34588
4887 -10.33853 -10.31539 -10.31292 -10.30950 -10.30000 -10.28860
4888 -10.28501 -10.27810 -10.26859 -10.26794 -10.26533 -10.26530
4889 -10.26408 -10.26374 -10.22782 -8.73676 -6.55195 -6.55022
4890 -6.55009 -3.18256 -2.65687 -2.65633 -2.65622 -2.65481
4891 -2.65481 -1.91450 -1.91398 -1.91123 -1.18713 -1.18055
4892 -1.13546 -0.94350 -0.91932 -0.89328 -0.87516 -0.87325
4893 -0.85497 -0.82956 -0.82422 -0.78774 -0.78441 -0.72739
4894 -0.72443 -0.72115 -0.71560 -0.69812 -0.68466 -0.66836
4895 -0.63474 -0.62683 -0.62013 -0.61807 -0.60146 -0.60008
4896 -0.56625 -0.56215 -0.55234 -0.54253 -0.54184 -0.53935
4897 -0.52601 -0.52442 -0.51508 -0.51101 -0.49974 -0.49767
4898 -0.48446 -0.48413 -0.46742 -0.46237 -0.45697 -0.45494
4899 -0.44678 -0.44473 -0.44352 -0.43784 -0.42810 -0.41669
4900 -0.41405 -0.41193 -0.39789 -0.39544 -0.39064 -0.37775
4901 -0.35217 -0.34143 -0.32597 -0.32363 -0.32012 -0.31386
4902 -0.23481
4903 -- Virtual --
4904 0.05274 0.07215 0.07732 0.09800 0.10477 0.11344
4905 0.12279 0.12532 0.13302 0.13760 0.14015 0.14555
4906 0.14886 0.15103 0.15405 0.15765 0.16206 0.16769
4907 0.17093 0.17546 0.17875 0.17906 0.18470 0.18745
4908 0.18965 0.19342 0.19394 0.20202 0.20328 0.20444
4909 0.21255 0.21562 0.22027 0.22489 0.23118 0.23247
4910 0.23676 0.23950 0.24876 0.24949 0.25284 0.25946
4911 0.26223 0.26787 0.27237 0.27750 0.27893 0.28066
4912 0.29120 0.29197 0.29880 0.30380 0.30509 0.30915
4913 0.31193 0.31354 0.32028 0.32240 0.32514 0.33015
4914 0.33228 0.33595 0.34134 0.34897 0.35397 0.35776
4915 0.36202 0.36857 0.37231 0.37837 0.37884 0.38392
4916 0.38920 0.39420 0.39981 0.40251 0.40905 0.41354
4917 0.41581 0.41988 0.42378 0.43019 0.43614 0.44162
4918 0.44211 0.44880 0.45161 0.45303 0.45434 0.45605
4919 0.46139 0.46686 0.47063 0.47380 0.47423 0.47620
4920 0.47918 0.48434 0.48823 0.49025 0.49087 0.49640
4921 0.50038 0.50195 0.50360 0.50376 0.50820 0.51236
4922 0.51298 0.51600 0.51906 0.52338 0.52685 0.53074
4923 0.53250 0.53559 0.53859 0.54052 0.54276 0.54531
4924 0.55042 0.55547 0.56125 0.56310 0.57032 0.57206
4925 0.57456 0.57821 0.58200 0.58398 0.58638 0.59576
4926 0.60014 0.60291 0.60454 0.61077 0.61775 0.62610
4927 0.62650 0.63436 0.63628 0.64355 0.65870 0.66023
4928 0.66562 0.67047 0.67740 0.68585 0.69110 0.69917
4929 0.70113 0.70724 0.71447 0.71725 0.73159 0.73598
4930 0.74414 0.74755 0.75458 0.75810 0.76296 0.76507
4931 0.77420 0.77871 0.78349 0.78696 0.79476 0.80342
4932 0.80665 0.80995 0.82165 0.82604 0.83137 0.83745
4933 0.83843 0.84928 0.85475 0.85590 0.86734 0.87673
4934 0.87989 0.88196 0.88357 0.88962 0.89543 0.90988
4935 0.91172 0.91937 0.92475 0.93413 0.93596 0.94585
4936 0.95290 0.95500 0.96096 0.96362 0.97020 0.97559
4937 0.97847 0.97982 0.98574 0.99131 1.00169 1.00650
4938 1.01103 1.01815 1.02447 1.02818 1.03548 1.03829
4939 1.05510 1.05851 1.06356 1.07152 1.07749 1.08372
4940 1.08788 1.09558 1.10175 1.11084 1.11730 1.12157
4941 1.13363 1.13909 1.14448 1.14879 1.15211 1.15430
4942 1.16544 1.17119 1.17800 1.18185 1.18699 1.19570
4943 1.19844 1.21553 1.22083 1.22506 1.23144 1.23727
4944 1.24557 1.25763 1.26596 1.26819 1.27276 1.27890
4945 1.28735 1.29315 1.29832 1.30509 1.30847 1.31179
4946 1.32416 1.32879 1.34055 1.34523 1.34626 1.36190
4947 1.37024 1.37733 1.38384 1.40032 1.40242 1.41175
4948 1.41770 1.42527 1.43123 1.44495 1.45576 1.47738
4949 1.49748 1.49881 1.52410 1.53106 1.54146 1.54989
4950 1.55968 1.56469 1.56699 1.57454 1.57990 1.58286
4951 1.58749 1.59305 1.59985 1.61052 1.61147 1.61440
4952 1.61910 1.62836 1.63012 1.63517 1.63851 1.64530
4953 1.65020 1.65461 1.65806 1.65917 1.66075 1.66893
4954 1.67155 1.68301 1.68699 1.69229 1.69646 1.70221
4955 1.70760 1.71009 1.71759 1.71929 1.72539 1.73365
4956 1.73733 1.74119 1.74983 1.75708 1.76099 1.76391
4957 1.78130 1.78401 1.78839 1.79176 1.79922 1.80561
4958 1.81386 1.81805 1.81982 1.82225 1.82684 1.83397
4959 1.83880 1.84205 1.84642 1.85258 1.85554 1.86288
4960 1.86827 1.86960 1.88227 1.88466 1.88925 1.89389
4961 1.89677 1.90115 1.91139 1.91898 1.92922 1.93751
4962 1.94160 1.94496 1.95748 1.96307 1.97343 1.98211
4963 1.98576 1.99409 2.00093 2.01397 2.02078 2.02568
4964 2.03671 2.04475 2.04702 2.05308 2.06161 2.07085
4965 2.07401 2.08152 2.09315 2.09449 2.11116 2.11865
4966 2.12135 2.12994 2.13583 2.14781 2.15207 2.15719
4967 2.16964 2.17905 2.18030 2.18907 2.20243 2.20988
4968 2.21548 2.21989 2.23587 2.24135 2.24790 2.25176
4969 2.25910 2.26946 2.28107 2.28557 2.30978 2.31652
4970 2.32063 2.32493 2.33338 2.34586 2.34696 2.35466
4971 2.36852 2.37660 2.38465 2.39236 2.39958 2.40539
4972 2.41986 2.42278 2.43533 2.44149 2.44713 2.45634
4973 2.46375 2.47343 2.47687 2.48374 2.48834 2.49463
4974 2.50208 2.51158 2.52069 2.52373 2.53762 2.54928
4975 2.55062 2.56043 2.56738 2.57415 2.57833 2.58188
4976 2.58851 2.59761 2.60729 2.62303 2.62683 2.63410
4977 2.64296 2.64660 2.65133 2.65296 2.66032 2.66914
4978 2.67883 2.68497 2.68724 2.68988 2.69575 2.70636
4979 2.71207 2.71604 2.72284 2.72604 2.73176 2.73416
4980 2.74613 2.75206 2.75557 2.75995 2.77128 2.77751
4981 2.78131 2.78482 2.78726 2.79171 2.79953 2.80136
4982 2.80434 2.81029 2.81633 2.82539 2.83772 2.83919
4983 2.84351 2.85028 2.86047 2.86251 2.86887 2.87350
4984 2.88255 2.88877 2.89220 2.89822 2.90518 2.91137
4985 2.92494 2.93395 2.93956 2.94267 2.95112 2.95347
4986 2.95988 2.96394 2.97187 2.97519 2.98194 2.99368
4987 2.99491 3.00876 3.01877 3.02646 3.04465 3.04668
4988 3.05542 3.06138 3.07055 3.07914 3.08181 3.09934
4989 3.10512 3.11631 3.11783 3.12501 3.12841 3.13953
4990 3.14312 3.15407 3.16568 3.16941 3.18022 3.18772
4991 3.19010 3.20036 3.20296 3.21939 3.22743 3.23143
4992 3.24287 3.25042 3.25563 3.25761 3.26303 3.26989
4993 3.27642 3.27999 3.28309 3.28993 3.29625 3.30778
4994 3.31423 3.31996 3.32667 3.33100 3.33276 3.33972
4995 3.34175 3.34313 3.34863 3.36033 3.36469 3.37388
4996 3.37917 3.38598 3.39100 3.39915 3.40260 3.41182
4997 3.41541 3.41905 3.42717 3.43312 3.43570 3.44294
4998 3.44525 3.45094 3.45362 3.45831 3.46553 3.47342
4999 3.47965 3.48920 3.49236 3.49940 3.50741 3.51250
5000 3.52031 3.52273 3.53011 3.53398 3.54035 3.54952
5001 3.55596 3.56132 3.56336 3.57271 3.58508 3.59702
5002 3.60598 3.61866 3.62088 3.62223 3.63133 3.63378
5003 3.64234 3.64985 3.65315 3.66147 3.66539 3.67407
5004 3.67856 3.68816 3.69332 3.69455 3.71123 3.71873
5005 3.72506 3.73546 3.74920 3.75716 3.77248 3.77774
5006 3.78509 3.79089 3.79769 3.81733 3.83773 3.83950
5007 3.85436 3.86098 3.87337 3.87646 3.87768 3.89276
5008 3.89939 3.92342 3.93280 3.94363 3.94777 3.97294
5009 3.98552 3.99447 4.01153 4.02338 4.03277 4.04488
5010 4.05513 4.05927 4.06482 4.08288 4.09819 4.10441
5011 4.10608 4.13537 4.13814 4.16442 4.17982 4.18923
5012 4.19644 4.20494 4.21092 4.25273 4.25677 4.26422
5013 4.26751 4.26846 4.27810 4.27926 4.28515 4.30370
5014 4.30969 4.32832 4.33833 4.34268 4.34682 4.34932
5015 4.36257 4.36786 4.37684 4.38932 4.39227 4.40235
5016 4.40854 4.41442 4.41980 4.42581 4.43124 4.44146
5017 4.45084 4.47802 4.48295 4.49869 4.53166 4.54753
5018 4.55404 4.57294 4.60477 4.61610 4.61853 4.62231
5019 4.64703 4.66613 4.69252 4.69997 4.70100 4.74222
5020 4.75950 4.76689 4.77607 4.79693 4.80276 4.81387
5021 4.83523 4.84897 4.88587 4.90169 4.91222 4.94394
5022 4.95768 4.96429 4.99303 5.01623 5.01789 5.02803
5023 5.04872 5.05128 5.16771 5.20272 5.21300 5.24294
5024 5.36070 5.40678 5.42963 5.46508 5.47266 5.49181
5025 5.51431 5.52978 5.55262 5.58713 5.65416 5.74881
5026 5.76285 5.80819 5.82706 5.82977 5.85935 5.89855
5027 5.92870 5.97710 6.12767 6.13506 6.17982 6.20857
5028 6.23375 6.24268 6.37487 6.45162 6.64376 6.65677
5029 6.67391 6.70135 6.72209 6.83010 6.86256 6.90758
5030 6.91547 6.93323 6.95979 6.98814 7.01201 7.15879
5031 7.23292 7.25031 7.30987 7.32505 7.39054 7.42156
5032 7.75219 22.32321 22.39774 22.45256 22.53864 22.54964
5033 22.58716 22.60227 22.62407 22.65987 22.69996 22.72115
5034 22.75662 22.76997 22.87129 22.94261 22.99277 23.20731
5035 23.48771 44.19552 44.29023 44.44740
5036 --------------------------------------------------------------
5037
5038 Ground-State Mulliken Net Atomic Charges
5039
5040 Atom Charge (a.u.)
5041 ----------------------------------------
5042 1 Br -0.573866
5043 2 Mg 0.790004
5044 3 O -0.383504
5045 4 C -0.072155
5046 5 H 0.174420
5047 6 H 0.112033
5048 7 C -0.041003
5049 8 H 0.116068
5050 9 H 0.144370
5051 10 C -0.182247
5052 11 H 0.123166
5053 12 H 0.123560
5054 13 C -0.202536
5055 14 H 0.123679
5056 15 H 0.115545
5057 16 O -0.393207
5058 17 C -0.074691
5059 18 H 0.170975
5060 19 H 0.097465
5061 20 C -0.052904
5062 21 H 0.167879
5063 22 H 0.100083
5064 23 C -0.166085
5065 24 H 0.109984
5066 25 H 0.133766
5067 26 C -0.186655
5068 27 H 0.135191
5069 28 H 0.107763
5070 29 C -0.703128
5071 30 H 0.125503
5072 31 C 0.019260
5073 32 H 0.158447
5074 33 C -0.013895
5075 34 H 0.142288
5076 35 C 0.159514
5077 36 C -0.242205
5078 37 H 0.157788
5079 38 C -0.120998
5080 39 H 0.111967
5081 40 C -0.128928
5082 41 H 0.109178
5083 42 C -0.104354
5084 43 H 0.105942
5085 44 C -0.210233
5086 45 H 0.125109
5087 46 O -0.382701
5088 47 C -0.177338
5089 48 H 0.118899
5090 49 H 0.130504
5091 50 H 0.102281
5092 ----------------------------------------
5093 Sum of atomic charges = 0.000000
5094
5095 -----------------------------------------------------------------
5096 Cartesian Multipole Moments
5097 -----------------------------------------------------------------
5098 Charge (ESU x 10^10)
5099 0.0000
5100 Dipole Moment (Debye)
5101 X -6.4246 Y 2.3722 Z 4.5884
5102 Tot 8.2436
5103 Quadrupole Moments (Debye-Ang)
5104 XX -131.7372 XY -9.9843 YY -155.5668
5105 XZ 1.1870 YZ -5.9307 ZZ -154.3948
5106 Octopole Moments (Debye-Ang^2)
5107 XXX -195.7589 XXY 1.3345 XYY -12.3553
5108 YYY -40.2497 XXZ -4.1902 XYZ 23.8754
5109 YYZ 23.6571 XZZ -27.1963 YZZ -24.7362
5110 ZZZ 22.2263
5111 Hexadecapole Moments (Debye-Ang^3)
5112 XXXX -8254.1650 XXXY -101.1007 XXYY -1875.7743
5113 XYYY 73.2189 YYYY -2586.1081 XXXZ 14.0747
5114 XXYZ 49.9275 XYYZ -70.1901 YYYZ -25.0623
5115 XXZZ -1826.4479 XYZZ -2.4461 YYZZ -742.5394
5116 XZZZ -154.5083 YZZZ -67.4665 ZZZZ -1802.3984
5117 -----------------------------------------------------------------
5118 Calculating analytic gradient of the SCF energy
5119 Gradient of SCF Energy
5120 1 2 3 4 5 6
5121 1 -0.0000812 -0.0003255 0.0008009 -0.0004458 0.0000116 0.0000201
5122 2 0.0000224 0.0005065 -0.0012136 0.0001215 -0.0000013 0.0001023
5123 3 0.0001253 -0.0002393 0.0004390 -0.0004648 0.0000852 0.0000626
5124 7 8 9 10 11 12
5125 1 0.0001076 0.0000251 -0.0000077 0.0000498 0.0000078 0.0000426
5126 2 0.0003565 -0.0000297 0.0000305 -0.0000834 0.0000124 0.0000090
5127 3 0.0001568 -0.0000703 -0.0000300 0.0000430 -0.0000278 0.0000158
5128 13 14 15 16 17 18
5129 1 0.0000609 -0.0000131 0.0000155 -0.0000795 -0.0003194 0.0000727
5130 2 0.0000347 0.0000208 -0.0000136 0.0007281 0.0000444 0.0000418
5131 3 0.0000146 0.0000015 -0.0000044 -0.0002114 -0.0000218 -0.0000568
5132 19 20 21 22 23 24
5133 1 -0.0000350 -0.0002242 0.0000694 0.0000700 0.0000982 0.0001149
5134 2 -0.0001816 -0.0002828 0.0000277 0.0000273 -0.0001505 -0.0000143
5135 3 0.0000023 -0.0000415 0.0000909 -0.0000194 0.0002053 -0.0000949
5136 25 26 27 28 29 30
5137 1 -0.0001983 0.0001371 -0.0000527 -0.0000065 0.0013331 -0.0004074
5138 2 0.0000308 -0.0000304 -0.0001052 0.0000750 -0.0006561 0.0003864
5139 3 0.0001093 -0.0000231 0.0000648 0.0000785 0.0010264 -0.0004919
5140 31 32 33 34 35 36
5141 1 -0.0008374 0.0002511 0.0004530 -0.0000887 -0.0004118 0.0001355
5142 2 -0.0006049 0.0001824 -0.0006741 0.0004084 0.0005632 -0.0004075
5143 3 -0.0009357 -0.0000823 0.0005727 -0.0001710 0.0005249 -0.0004003
5144 37 38 39 40 41 42
5145 1 -0.0001501 -0.0001089 -0.0000035 0.0001179 0.0000124 -0.0002581
5146 2 0.0001410 0.0000413 -0.0000639 -0.0002926 0.0000594 0.0002967
5147 3 -0.0000449 -0.0002874 0.0000295 -0.0000694 0.0000224 0.0002705
5148 43 44 45 46 47 48
5149 1 0.0000502 0.0004959 -0.0001526 -0.0002551 -0.0001703 0.0002919
5150 2 -0.0000105 0.0000557 0.0001298 0.0007079 0.0001103 -0.0002915
5151 3 -0.0000399 -0.0001197 0.0000676 -0.0007358 0.0007255 -0.0000583
5152 49 50
5153 1 -0.0000963 -0.0001162
5154 2 -0.0000720 -0.0000947
5155 3 -0.0002465 0.0002541
5156 Max gradient component = 1.333E-03
5157 RMS gradient = 3.209E-04
5158 Gradient time: CPU 1792.63 s wall 115.02 s
5159
5160 Step 10 :
5161 Energy is -3702.2766610763
5162 Maximum Tolerance Converged?
5163 Gradient 1.60402640e-03 5.00000000e-05 false
5164 Displacement 1.46811498e-01 1.20000000e-03 false
5165 Energy change 3.58747408e-04 1.00000000e-06 false
5166
5167
5168 OPTIMIZATION CYCLE: 11
5169
5170 Scaling Magnitude of Eigenvalues
5171 Minimum: -25.00000000 Maximum: 25.00000000
5172 144 Hessian Eigenvalues to form next step
5173 0.00300230 0.00479574 0.00537271 0.00583309 0.00679776
5174 0.00733088 0.00860855 0.00979666 0.01103078 0.01245253
5175 0.01484662 0.01698578 0.01954230 0.02005709 0.02061045
5176 0.02151077 0.02158859 0.02237133 0.02290794 0.02297867
5177 0.02307489 0.02320820 0.02338770 0.02560936 0.02675420
5178 0.02720120 0.03121507 0.03283792 0.03414448 0.03550965
5179 0.03742515 0.03910647 0.04376461 0.04671488 0.04817979
5180 0.05053762 0.05088164 0.05151978 0.05180758 0.05313908
5181 0.05601022 0.05638687 0.05681606 0.05809585 0.05858701
5182 0.06098470 0.06230569 0.06287364 0.06380820 0.06403119
5183 0.06861506 0.06954182 0.06963962 0.06998664 0.07108463
5184 0.08761470 0.08773018 0.08852598 0.08920402 0.08990498
5185 0.09090013 0.09716868 0.09909762 0.10071012 0.10434794
5186 0.10618969 0.10756332 0.11419599 0.11461309 0.11757337
5187 0.12737744 0.12971033 0.13480614 0.15563265 0.15986951
5188 0.15996262 0.16000096 0.16003229 0.16038238 0.16111790
5189 0.16139111 0.16412454 0.17873574 0.18568015 0.19339391
5190 0.20258708 0.20408277 0.21335626 0.21964311 0.22025467
5191 0.22832331 0.23487263 0.24849448 0.25427666 0.27135233
5192 0.27909686 0.28080732 0.28314136 0.29248157 0.29770168
5193 0.29871614 0.31498234 0.32120308 0.32588168 0.32625084
5194 0.32735153 0.33200596 0.34295312 0.34313817 0.34386851
5195 0.34454691 0.34694211 0.34751620 0.34755318 0.34839275
5196 0.34904162 0.34944866 0.34970565 0.34991152 0.35000875
5197 0.35018490 0.35034737 0.35063016 0.35639688 0.35684053
5198 0.35687069 0.35703289 0.35860794 0.36453122 0.36720687
5199 0.36883986 0.37322186 0.37612457 0.38003011 0.40672755
5200 0.41033794 0.44017391 0.44397375 0.45798314 0.46629125
5201 0.48839529 0.50279524 0.51642635 0.61958186
5202
5203 Minimum Search taking a RFO step
5204 Searching for Lambda that minimizes along all modes
5205 Value of Lambda -0.00020672
5206 Norm of Stepsize 0.14011778
5207 RMS of Stepsize 0.01167648
5208
5209 Performing Iterative Coordinate Back-Transformation
5210
5211 Starting from Previous Position
5212
5213 iter: 0 rms: 4.1568298861e-02 maxdev: 1.8010765682e-01
5214 iter: 1 rms: 5.9524431717e-04 maxdev: 3.9216243156e-03
5215 iter: 2 rms: 1.7985394614e-07 maxdev: 1.1240060088e-06 Success!
5216
5217 Finished Iterative Coordinate Back-Transformation
5218 ----------------------------------------------------------------
5219 Standard Nuclear Orientation (Angstroms)
5220 I Atom X Y Z
5221 ----------------------------------------------------------------
5222 1 Br -1.1422155160 -1.8819563884 -1.6344622683
5223 2 Mg -1.3720225226 0.1241912998 -0.2519108841
5224 3 O -3.4207695281 0.3558382495 -0.0112705603
5225 4 C -4.4118781534 -0.1471542325 -0.9261959682
5226 5 H -3.8913280028 -0.7305830780 -1.6831528097
5227 6 H -5.0967249330 -0.7989297982 -0.3759046454
5228 7 C -3.8735580669 1.6029785318 0.5613433530
5229 8 H -4.0069591724 1.4608234817 1.6339408163
5230 9 H -3.0866009977 2.3398674260 0.3931996331
5231 10 C -5.1077304625 1.0990924624 -1.4305901216
5232 11 H -6.0891277612 0.8877914966 -1.8517190306
5233 12 H -4.4978033550 1.5817502015 -2.1961809068
5234 13 C -5.1720114376 1.9544336129 -0.1642922873
5235 14 H -5.2427261246 3.0203000063 -0.3727477730
5236 15 H -6.0357245378 1.6702194244 0.4385139782
5237 16 O -1.0374706200 -0.4781411910 1.6915833269
5238 17 C 0.1321712286 -0.0549421053 2.4180984417
5239 18 H 0.4740758105 0.8909545239 2.0046863298
5240 19 H -0.1585386806 0.0826424258 3.4645843792
5241 20 C -1.2165357038 -1.8643759873 2.0334215320
5242 21 H -1.8417763998 -2.3180161104 1.2672849166
5243 22 H -1.7254560616 -1.9063888427 3.0005652941
5244 23 C 1.1094684079 -1.2081143742 2.2470093887
5245 24 H 1.7942016895 -1.2819184852 3.0899359242
5246 25 H 1.7041982281 -1.0578210452 1.3468432355
5247 26 C 0.1972405938 -2.4458020778 2.0998077673
5248 27 H 0.4261797731 -2.9875582989 1.1839687824
5249 28 H 0.2929685504 -3.1340675069 2.9385654662
5250 29 C -0.4347265095 1.9967401782 -0.7385573182
5251 30 H -0.4809809494 2.7537642354 0.0437639044
5252 31 C 0.8968398765 1.4350422042 -0.9515429193
5253 32 H 1.0263944309 0.8566304601 -1.8617882323
5254 33 C 1.9601577878 1.4556870338 -0.1270119709
5255 34 H -0.8802579548 2.3803146375 -1.6590796963
5256 35 C 3.1855813508 0.6643416225 -0.3034524179
5257 36 C 3.2232018688 -0.4674055806 -1.1272304444
5258 37 H 2.3221456081 -0.8020874425 -1.6267937253
5259 38 C 4.3897247406 -1.1927505374 -1.2874820911
5260 39 H 4.3889160860 -2.0642695401 -1.9306388193
5261 40 C 5.5484884134 -0.8248635345 -0.6164417772
5262 41 H 6.4582938855 -1.3987816761 -0.7379672330
5263 42 C 5.5189697123 0.2767784247 0.2233691724
5264 43 H 6.4112011999 0.5708605663 0.7629862227
5265 44 C 4.3534034007 1.0098695979 0.3808269888
5266 45 H 4.3405529564 1.8622290095 1.0465182939
5267 46 O 1.9451946629 2.2293493222 1.0261168917
5268 47 C 2.0452862552 3.6267155216 0.8366864137
5269 48 H 2.6683584698 4.0313607863 1.6369914373
5270 49 H 2.5028583275 3.8573671259 -0.1282178483
5271 50 H 1.0612962552 4.1032788424 0.8780195957
5272 ----------------------------------------------------------------
5273 Molecular Point Group C1 NOp = 1
5274 Largest Abelian Subgroup C1 NOp = 1
5275 Nuclear Repulsion Energy = 2671.86627167 hartrees
5276 There are 103 alpha and 103 beta electrons
5277 Applying Cartesian multipole field
5278 Component Value
5279 --------- -----
5280 (2,0,0) 1.00000E-12
5281 (0,2,0) 2.00000E-11
5282 (0,0,2) -3.00000E-11
5283 Nucleus-field energy = 6.0323844100e-09 hartrees
5284 Requested basis set is def2-TZVP
5285 There are 367 shells and 893 basis functions
5286 A cutoff of 1.0D-12 yielded 43659 shell pairs
5287 There are 246435 function pairs ( 308059 Cartesian)
5288 Smallest overlap matrix eigenvalue = 7.32E-06
5289 Guess MOs from SCF MO coefficient file
5290
5291 -----------------------------------------------------------------------
5292 General SCF calculation program by
5293 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
5294 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
5295 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
5296 Bang C. Huynh
5297 -----------------------------------------------------------------------
5298 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
5299 Correlation: 1.0000 wB97X-D
5300 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
5301 Dispersion: Grimme D
5302 A restricted SCF calculation will be
5303 performed using DIIS
5304 SCF converges when DIIS error is below 1.0e-08
5305 ---------------------------------------
5306 Cycle Energy DIIS error
5307 ---------------------------------------
5308 1 -3702.2748018491 1.23e-04
5309 2 -3702.2766828986 2.16e-05
5310 3 -3702.2767989315 8.54e-06
5311 4 -3702.2768059308 6.07e-06
5312 5 -3702.2768098763 1.10e-06
5313 6 -3702.2768100409 3.76e-07
5314 7 -3702.2768100675 1.63e-07
5315 8 -3702.2768100715 5.05e-08
5316 9 -3702.2768100721 2.02e-08
5317 10 -3702.2768100722 8.31e-09 Convergence criterion met
5318 ---------------------------------------
5319 SCF time: CPU 6524.99s wall 420.00s
5320 SCF energy = -3702.27681007
5321 Total energy = -3702.27681007
5322
5323 --------------------------------------------------------------
5324
5325 Orbital Energies (a.u.)
5326 --------------------------------------------------------------
5327
5328 Alpha MOs
5329 -- Occupied --
5330 -483.04627 -62.59556 -56.38462 -56.38410 -56.38406 -46.92305
5331 -19.30791 -19.30154 -19.24710 -10.36062 -10.35524 -10.34608
5332 -10.33925 -10.31476 -10.31285 -10.30941 -10.29995 -10.28860
5333 -10.28503 -10.27834 -10.26867 -10.26804 -10.26541 -10.26536
5334 -10.26417 -10.26374 -10.22784 -8.73676 -6.55195 -6.55022
5335 -6.55009 -3.18287 -2.65687 -2.65633 -2.65622 -2.65481
5336 -2.65480 -1.91480 -1.91429 -1.91154 -1.18732 -1.18079
5337 -1.13495 -0.94370 -0.91918 -0.89339 -0.87499 -0.87327
5338 -0.85531 -0.82959 -0.82438 -0.78703 -0.78431 -0.72747
5339 -0.72436 -0.72112 -0.71588 -0.69825 -0.68480 -0.66844
5340 -0.63469 -0.62685 -0.61983 -0.61813 -0.60149 -0.60024
5341 -0.56629 -0.56245 -0.55203 -0.54229 -0.54171 -0.53889
5342 -0.52604 -0.52460 -0.51503 -0.51081 -0.49996 -0.49769
5343 -0.48433 -0.48410 -0.46731 -0.46245 -0.45737 -0.45492
5344 -0.44704 -0.44513 -0.44356 -0.43779 -0.42830 -0.41672
5345 -0.41411 -0.41187 -0.39772 -0.39554 -0.39062 -0.37756
5346 -0.35199 -0.34133 -0.32595 -0.32363 -0.32000 -0.31397
5347 -0.23489
5348 -- Virtual --
5349 0.05233 0.07210 0.07724 0.09793 0.10501 0.11381
5350 0.12279 0.12527 0.13327 0.13754 0.14021 0.14519
5351 0.14920 0.15091 0.15386 0.15749 0.16192 0.16788
5352 0.17105 0.17549 0.17855 0.17891 0.18485 0.18772
5353 0.18966 0.19314 0.19391 0.20215 0.20346 0.20440
5354 0.21237 0.21544 0.21985 0.22493 0.23080 0.23224
5355 0.23652 0.24003 0.24830 0.24939 0.25361 0.25847
5356 0.26226 0.26762 0.27300 0.27726 0.27914 0.28036
5357 0.29169 0.29219 0.29862 0.30353 0.30521 0.30873
5358 0.31158 0.31403 0.32005 0.32255 0.32514 0.32901
5359 0.33227 0.33585 0.34117 0.34937 0.35405 0.35741
5360 0.36255 0.36815 0.37214 0.37769 0.37877 0.38424
5361 0.38905 0.39481 0.40000 0.40268 0.40968 0.41327
5362 0.41586 0.41942 0.42248 0.43027 0.43631 0.44128
5363 0.44212 0.44872 0.45172 0.45269 0.45396 0.45660
5364 0.46123 0.46682 0.47066 0.47360 0.47456 0.47706
5365 0.47968 0.48420 0.48920 0.49002 0.49119 0.49658
5366 0.50002 0.50199 0.50309 0.50400 0.50757 0.51246
5367 0.51256 0.51602 0.51936 0.52345 0.52698 0.53091
5368 0.53268 0.53591 0.53919 0.54142 0.54271 0.54572
5369 0.54977 0.55528 0.56116 0.56372 0.57060 0.57158
5370 0.57412 0.57839 0.58123 0.58360 0.58726 0.59616
5371 0.59999 0.60119 0.60547 0.61206 0.61705 0.62617
5372 0.62674 0.63439 0.63673 0.64236 0.65822 0.66090
5373 0.66674 0.67090 0.67726 0.68785 0.69087 0.69860
5374 0.70065 0.70652 0.71363 0.71659 0.73143 0.73532
5375 0.74488 0.74574 0.75334 0.75782 0.76316 0.76458
5376 0.77413 0.77848 0.78320 0.78841 0.79418 0.80382
5377 0.80553 0.81064 0.82137 0.82556 0.83181 0.83697
5378 0.83854 0.84939 0.85549 0.85724 0.86668 0.87606
5379 0.88096 0.88194 0.88374 0.88977 0.89560 0.90995
5380 0.91126 0.91918 0.92450 0.93493 0.93623 0.94610
5381 0.95186 0.95405 0.95947 0.96500 0.96971 0.97556
5382 0.97774 0.97889 0.98597 0.99018 1.00176 1.00567
5383 1.01233 1.01881 1.02461 1.02809 1.03465 1.03911
5384 1.05593 1.05867 1.06204 1.07125 1.07799 1.08523
5385 1.08827 1.09560 1.10286 1.11115 1.11780 1.12120
5386 1.13362 1.13890 1.14553 1.14896 1.15243 1.15468
5387 1.16581 1.17127 1.17777 1.18199 1.18789 1.19585
5388 1.19962 1.21710 1.22220 1.22464 1.23095 1.23681
5389 1.24581 1.25714 1.26652 1.26756 1.27259 1.27946
5390 1.28835 1.29192 1.29908 1.30536 1.30897 1.31265
5391 1.32462 1.32945 1.34083 1.34549 1.34693 1.36335
5392 1.36991 1.37580 1.38391 1.40131 1.40252 1.41244
5393 1.41822 1.42561 1.43370 1.44536 1.45647 1.47813
5394 1.49684 1.49760 1.52458 1.53130 1.54274 1.54972
5395 1.56020 1.56441 1.56708 1.57470 1.57965 1.58498
5396 1.58794 1.59323 1.59921 1.61044 1.61203 1.61415
5397 1.61903 1.62875 1.63031 1.63522 1.63801 1.64536
5398 1.64985 1.65433 1.65662 1.65794 1.66064 1.66917
5399 1.67190 1.68238 1.68710 1.69275 1.69710 1.70217
5400 1.70774 1.71038 1.71802 1.71920 1.72462 1.73221
5401 1.73598 1.74227 1.74932 1.75721 1.76131 1.76302
5402 1.78050 1.78243 1.78893 1.79319 1.79840 1.80653
5403 1.81373 1.81817 1.81939 1.82313 1.82706 1.83304
5404 1.83869 1.84136 1.84658 1.85254 1.85569 1.86291
5405 1.86848 1.87007 1.88374 1.88592 1.88975 1.89409
5406 1.89701 1.90262 1.91085 1.91948 1.92827 1.93769
5407 1.94170 1.94439 1.95600 1.96515 1.97293 1.98306
5408 1.98644 1.99472 2.00149 2.01453 2.02058 2.02801
5409 2.03769 2.04486 2.04738 2.05561 2.06348 2.07059
5410 2.07371 2.08202 2.09313 2.09437 2.11118 2.11926
5411 2.12065 2.13037 2.13532 2.14606 2.15165 2.15839
5412 2.16916 2.17852 2.17964 2.18878 2.20213 2.20988
5413 2.21520 2.21925 2.23605 2.24267 2.24743 2.25126
5414 2.25884 2.26837 2.28070 2.28560 2.30902 2.31644
5415 2.32125 2.32513 2.33346 2.34523 2.34586 2.35393
5416 2.36815 2.37575 2.38281 2.39180 2.40026 2.40610
5417 2.42139 2.42384 2.43537 2.44391 2.44766 2.45570
5418 2.46540 2.47421 2.47832 2.48389 2.48859 2.49464
5419 2.50134 2.51259 2.51989 2.52316 2.53929 2.54973
5420 2.55024 2.55948 2.56805 2.57401 2.57796 2.58281
5421 2.58881 2.59641 2.60814 2.62232 2.62629 2.63424
5422 2.64256 2.64661 2.65105 2.65313 2.66010 2.67028
5423 2.67981 2.68523 2.68794 2.69031 2.69557 2.70611
5424 2.71112 2.71672 2.72143 2.72607 2.73122 2.73403
5425 2.74606 2.75146 2.75571 2.75881 2.77066 2.77667
5426 2.78239 2.78486 2.78720 2.79061 2.79756 2.80035
5427 2.80469 2.80965 2.81611 2.82565 2.83739 2.83914
5428 2.84455 2.85109 2.85958 2.86201 2.86797 2.87314
5429 2.88258 2.88824 2.89292 2.89832 2.90477 2.91392
5430 2.92518 2.93633 2.93978 2.94281 2.95179 2.95499
5431 2.95980 2.96472 2.97193 2.97553 2.98139 2.99163
5432 2.99581 3.00925 3.01871 3.02815 3.04510 3.04772
5433 3.05383 3.06108 3.07012 3.08034 3.08165 3.10006
5434 3.10513 3.11538 3.11744 3.12567 3.12834 3.14042
5435 3.14327 3.15485 3.16530 3.16950 3.17978 3.18704
5436 3.19172 3.20063 3.20382 3.21767 3.22610 3.23240
5437 3.24346 3.25074 3.25397 3.25718 3.26339 3.27021
5438 3.27627 3.28094 3.28215 3.28983 3.29544 3.30813
5439 3.31378 3.32038 3.32665 3.32939 3.33314 3.33848
5440 3.34164 3.34304 3.34740 3.35777 3.36538 3.37388
5441 3.37918 3.38644 3.39326 3.39850 3.40209 3.41152
5442 3.41749 3.42071 3.42709 3.43183 3.43425 3.44269
5443 3.44600 3.45178 3.45424 3.45962 3.46622 3.47288
5444 3.48020 3.49024 3.49330 3.49935 3.50706 3.51281
5445 3.52064 3.52217 3.52991 3.53598 3.54153 3.55100
5446 3.55645 3.56166 3.56465 3.57397 3.58602 3.59554
5447 3.60697 3.61933 3.61977 3.62173 3.63155 3.63397
5448 3.64355 3.64966 3.65295 3.66165 3.66533 3.67481
5449 3.67863 3.68861 3.69171 3.69392 3.71272 3.71997
5450 3.72432 3.73507 3.74911 3.75754 3.77288 3.77932
5451 3.78624 3.79173 3.79848 3.81802 3.83845 3.84027
5452 3.85475 3.85967 3.87246 3.87477 3.87703 3.89246
5453 3.89889 3.92391 3.93256 3.94374 3.94692 3.97215
5454 3.98505 3.99388 4.01131 4.02323 4.03112 4.04528
5455 4.05401 4.05887 4.06493 4.08393 4.09837 4.10384
5456 4.10606 4.13568 4.13950 4.16679 4.18074 4.18977
5457 4.19721 4.20523 4.21061 4.25323 4.25679 4.26420
5458 4.26728 4.26896 4.27733 4.27919 4.28561 4.30362
5459 4.30935 4.32887 4.33830 4.34010 4.34665 4.34923
5460 4.36325 4.36858 4.37624 4.38985 4.39304 4.40283
5461 4.40834 4.41407 4.41968 4.42561 4.43136 4.44060
5462 4.45233 4.47832 4.48353 4.49885 4.53057 4.54697
5463 4.55127 4.57219 4.60448 4.61695 4.61847 4.62203
5464 4.64497 4.66462 4.69004 4.70050 4.70117 4.74404
5465 4.76050 4.76666 4.77583 4.79916 4.80032 4.81562
5466 4.83601 4.84970 4.88625 4.90242 4.91286 4.94203
5467 4.95704 4.96490 4.99293 5.01762 5.01875 5.03387
5468 5.04860 5.05336 5.16587 5.20491 5.21255 5.24409
5469 5.36209 5.40928 5.42901 5.46527 5.47449 5.49179
5470 5.51524 5.53095 5.55259 5.58904 5.65579 5.75012
5471 5.76206 5.80898 5.82687 5.83008 5.85958 5.89848
5472 5.92805 5.97194 6.12893 6.14127 6.17936 6.20782
5473 6.23389 6.24118 6.37309 6.44916 6.64256 6.65641
5474 6.67420 6.70019 6.72237 6.82994 6.86013 6.90760
5475 6.91521 6.93242 6.96158 6.98598 7.01299 7.16080
5476 7.23291 7.25045 7.30802 7.32857 7.38762 7.41807
5477 7.75199 22.33224 22.39760 22.45072 22.53649 22.54900
5478 22.58659 22.60191 22.62556 22.66050 22.69959 22.72251
5479 22.75886 22.77172 22.87335 22.94721 22.99447 23.20722
5480 23.48975 44.19574 44.28797 44.44894
5481 --------------------------------------------------------------
5482
5483 Ground-State Mulliken Net Atomic Charges
5484
5485 Atom Charge (a.u.)
5486 ----------------------------------------
5487 1 Br -0.574106
5488 2 Mg 0.790582
5489 3 O -0.383792
5490 4 C -0.071691
5491 5 H 0.174131
5492 6 H 0.111808
5493 7 C -0.041282
5494 8 H 0.115935
5495 9 H 0.144654
5496 10 C -0.182144
5497 11 H 0.123021
5498 12 H 0.123368
5499 13 C -0.202998
5500 14 H 0.123704
5501 15 H 0.115516
5502 16 O -0.393413
5503 17 C -0.075375
5504 18 H 0.171428
5505 19 H 0.098124
5506 20 C -0.052561
5507 21 H 0.167812
5508 22 H 0.100306
5509 23 C -0.161790
5510 24 H 0.109708
5511 25 H 0.130715
5512 26 C -0.187827
5513 27 H 0.136214
5514 28 H 0.107873
5515 29 C -0.704774
5516 30 H 0.127087
5517 31 C 0.021851
5518 32 H 0.158417
5519 33 C -0.016013
5520 34 H 0.142363
5521 35 C 0.155117
5522 36 C -0.241017
5523 37 H 0.156629
5524 38 C -0.121030
5525 39 H 0.112052
5526 40 C -0.129107
5527 41 H 0.109174
5528 42 C -0.104668
5529 43 H 0.105960
5530 44 C -0.208437
5531 45 H 0.126565
5532 46 O -0.381934
5533 47 C -0.177171
5534 48 H 0.118729
5535 49 H 0.129735
5536 50 H 0.102552
5537 ----------------------------------------
5538 Sum of atomic charges = 0.000000
5539
5540 -----------------------------------------------------------------
5541 Cartesian Multipole Moments
5542 -----------------------------------------------------------------
5543 Charge (ESU x 10^10)
5544 0.0000
5545 Dipole Moment (Debye)
5546 X -6.4027 Y 2.2864 Z 4.6083
5547 Tot 8.2133
5548 Quadrupole Moments (Debye-Ang)
5549 XX -131.5589 XY -10.0022 YY -155.4385
5550 XZ 1.0981 YZ -6.0994 ZZ -154.6401
5551 Octopole Moments (Debye-Ang^2)
5552 XXX -196.1766 XXY 0.9240 XYY -11.9923
5553 YYY -42.0212 XXZ -3.5903 XYZ 23.4144
5554 YYZ 23.1265 XZZ -26.3387 YZZ -25.0096
5555 ZZZ 22.0048
5556 Hexadecapole Moments (Debye-Ang^3)
5557 XXXX -8258.7275 XXXY -99.7989 XXYY -1876.1579
5558 XYYY 78.7199 YYYY -2597.2701 XXXZ 1.2134
5559 XXYZ 48.5592 XYYZ -76.0390 YYYZ -25.8439
5560 XXZZ -1823.2616 XYZZ -0.6653 YYZZ -741.9230
5561 XZZZ -171.3945 YZZZ -67.2742 ZZZZ -1782.1883
5562 -----------------------------------------------------------------
5563 Calculating analytic gradient of the SCF energy
5564 Gradient of SCF Energy
5565 1 2 3 4 5 6
5566 1 0.0000421 0.0000403 0.0002939 -0.0002432 0.0000496 -0.0000112
5567 2 0.0000063 0.0003845 -0.0009641 0.0002726 -0.0000510 0.0000776
5568 3 -0.0000055 0.0002181 0.0001690 -0.0001282 0.0000186 0.0000365
5569 7 8 9 10 11 12
5570 1 0.0002286 0.0000040 -0.0000619 0.0000097 0.0000041 0.0000221
5571 2 0.0002781 -0.0000279 -0.0000026 -0.0000687 0.0000151 0.0000021
5572 3 0.0001428 -0.0000312 0.0000085 -0.0000253 -0.0000195 0.0000186
5573 13 14 15 16 17 18
5574 1 0.0000749 -0.0000081 -0.0000050 -0.0003262 0.0000212 0.0000250
5575 2 0.0000106 0.0000038 -0.0000078 0.0001051 0.0001513 -0.0000716
5576 3 0.0000088 -0.0000021 0.0000012 -0.0002243 0.0000716 0.0000542
5577 19 20 21 22 23 24
5578 1 -0.0000553 -0.0001435 0.0000062 -0.0000065 -0.0000794 0.0000862
5579 2 -0.0001550 -0.0002032 0.0000998 -0.0000138 -0.0000899 0.0000308
5580 3 0.0000337 0.0002242 -0.0000316 -0.0000113 0.0001259 -0.0000739
5581 25 26 27 28 29 30
5582 1 -0.0000810 0.0000818 0.0000348 -0.0000596 -0.0001915 -0.0000054
5583 2 0.0000836 0.0000527 -0.0000625 0.0000680 -0.0000106 -0.0000455
5584 3 -0.0000776 -0.0001334 0.0000652 0.0000684 -0.0007598 0.0001339
5585 31 32 33 34 35 36
5586 1 -0.0007115 0.0003576 0.0010650 0.0000714 -0.0003244 0.0001490
5587 2 -0.0004839 0.0001197 -0.0004237 0.0003382 0.0001547 0.0000172
5588 3 0.0001296 -0.0000424 0.0001124 -0.0000363 0.0001887 -0.0000852
5589 37 38 39 40 41 42
5590 1 -0.0000203 -0.0002835 -0.0000044 0.0002249 -0.0000051 0.0000430
5591 2 0.0000271 0.0000344 0.0000216 0.0001023 0.0000417 -0.0001494
5592 3 -0.0000644 -0.0000163 -0.0000094 0.0001425 0.0000097 -0.0000980
5593 43 44 45 46 47 48
5594 1 0.0000009 -0.0000599 0.0000530 -0.0005774 0.0002556 0.0002873
5595 2 -0.0000044 0.0000337 -0.0000007 0.0003875 -0.0000973 0.0001493
5596 3 0.0000146 0.0000135 -0.0000138 -0.0004858 0.0003528 -0.0001695
5597 49 50
5598 1 -0.0002042 -0.0000640
5599 2 0.0000003 -0.0001365
5600 3 -0.0001951 0.0003773
5601 Max gradient component = 1.065E-03
5602 RMS gradient = 2.118E-04
5603 Gradient time: CPU 1792.14 s wall 114.89 s
5604
5605 Step 11 :
5606 Energy is -3702.2768100722
5607 Maximum Tolerance Converged?
5608 Gradient 1.04289752e-03 5.00000000e-05 false
5609 Displacement 4.15979239e-02 1.20000000e-03 false
5610 Energy change 1.48995821e-04 1.00000000e-06 false
5611
5612
5613 OPTIMIZATION CYCLE: 12
5614
5615 Scaling Magnitude of Eigenvalues
5616 Minimum: -25.00000000 Maximum: 25.00000000
5617 144 Hessian Eigenvalues to form next step
5618 0.00259793 0.00417455 0.00531664 0.00558236 0.00641903
5619 0.00696042 0.00864409 0.00970494 0.01085573 0.01174698
5620 0.01482556 0.01673448 0.01800636 0.02010417 0.02062461
5621 0.02151824 0.02167335 0.02230787 0.02242701 0.02299227
5622 0.02311580 0.02321996 0.02339069 0.02480860 0.02681848
5623 0.02720440 0.03121110 0.03282710 0.03541221 0.03623410
5624 0.03723790 0.03908564 0.04364398 0.04667108 0.04818046
5625 0.05060793 0.05147065 0.05180715 0.05249333 0.05314973
5626 0.05615722 0.05649015 0.05748037 0.05810063 0.05856588
5627 0.06101750 0.06230122 0.06287989 0.06382436 0.06398750
5628 0.06861333 0.06954182 0.06964322 0.06999055 0.07091129
5629 0.08755543 0.08772992 0.08863846 0.08920689 0.08993475
5630 0.09090056 0.09732239 0.09891158 0.10045399 0.10401512
5631 0.10613066 0.10770240 0.11414930 0.11461970 0.11586759
5632 0.12715339 0.12986929 0.13379074 0.15597687 0.15972428
5633 0.15994913 0.15999406 0.16003342 0.16044079 0.16111311
5634 0.16220490 0.16696756 0.17923968 0.18918845 0.19197327
5635 0.20248769 0.20401418 0.21262779 0.21967784 0.22047848
5636 0.22936401 0.23704201 0.24851093 0.25380955 0.27135893
5637 0.27909541 0.28080469 0.28314351 0.29342942 0.29800718
5638 0.29871328 0.31542116 0.32120060 0.32559491 0.32607423
5639 0.32717830 0.33201078 0.34269899 0.34313375 0.34386002
5640 0.34455297 0.34694414 0.34753175 0.34754799 0.34839303
5641 0.34904282 0.34944880 0.34970556 0.35000808 0.35009719
5642 0.35028787 0.35038502 0.35070373 0.35656605 0.35684063
5643 0.35695456 0.35703195 0.35850950 0.36451371 0.36698742
5644 0.36904513 0.37338284 0.37577393 0.38018311 0.40586199
5645 0.41076112 0.43993755 0.44353591 0.45807673 0.46731680
5646 0.48783815 0.50288622 0.51810948 0.61485718
5647
5648 Minimum Search taking a RFO step
5649 Searching for Lambda that minimizes along all modes
5650 Value of Lambda -0.00026736
5651 Norm of Stepsize 0.22789344
5652 RMS of Stepsize 0.01899112
5653
5654 Performing Iterative Coordinate Back-Transformation
5655
5656 Starting from Previous Position
5657
5658 iter: 0 rms: 6.2032962058e-02 maxdev: 3.1213372286e-01
5659 iter: 1 rms: 1.9341248869e-03 maxdev: 1.1095890788e-02
5660 iter: 2 rms: 3.6471259639e-06 maxdev: 4.0037957467e-05
5661 iter: 3 rms: 3.7885560259e-11 maxdev: 3.3454644130e-10 Success!
5662
5663 Finished Iterative Coordinate Back-Transformation
5664 ----------------------------------------------------------------
5665 Standard Nuclear Orientation (Angstroms)
5666 I Atom X Y Z
5667 ----------------------------------------------------------------
5668 1 Br -1.1384647141 -1.8473096849 -1.6567985966
5669 2 Mg -1.3745999484 0.1419033373 -0.2486343178
5670 3 O -3.4283710814 0.3763715272 -0.0132606970
5671 4 C -4.4192009535 -0.1545628869 -0.9108519269
5672 5 H -3.8967327522 -0.7349463321 -1.6689653295
5673 6 H -5.0852261322 -0.8147166182 -0.3472994791
5674 7 C -3.8960514778 1.6202169654 0.5520273615
5675 8 H -4.0165839473 1.4867113171 1.6274470091
5676 9 H -3.1230765437 2.3682259207 0.3689884485
5677 10 C -5.1456555175 1.0727453092 -1.4195795577
5678 11 H -6.1288197845 0.8378729027 -1.8237145833
5679 12 H -4.5562799825 1.5575081148 -2.1996892753
5680 13 C -5.2084868152 1.9420758823 -0.1626845357
5681 14 H -5.2987138943 3.0040254449 -0.3830995664
5682 15 H -6.0603985724 1.6517680828 0.4538483626
5683 16 O -1.0202871834 -0.4842933670 1.6849797190
5684 17 C 0.1565295082 -0.0603572641 2.4014774492
5685 18 H 0.4886608471 0.8900245157 1.9903266942
5686 19 H -0.1249540124 0.0724684156 3.4509511114
5687 20 C -1.1847334334 -1.8757111723 2.0108895989
5688 21 H -1.8189856314 -2.3235354983 1.2484226092
5689 22 H -1.6784821601 -1.9344665611 2.9850915353
5690 23 C 1.1381899418 -1.2081780412 2.2169788840
5691 24 H 1.8183960228 -1.2913806018 3.0627448401
5692 25 H 1.7379880833 -1.0449348263 1.3228142326
5693 26 C 0.2328433597 -2.4480640783 2.0471994036
5694 27 H 0.4555570606 -2.9615659785 1.1136518802
5695 28 H 0.3429176093 -3.1592484445 2.8647649315
5696 29 C -0.4444390679 2.0190207855 -0.7289378337
5697 30 H -0.4862085249 2.7624009001 0.0668813077
5698 31 C 0.8872490811 1.4555885597 -0.9414772859
5699 32 H 1.0100106942 0.8642261981 -1.8447519013
5700 33 C 1.9534554197 1.4800998621 -0.1211353502
5701 34 H -0.8900703074 2.4100205212 -1.6450866409
5702 35 C 3.1702882636 0.6719230621 -0.2866458027
5703 36 C 3.1997398618 -0.4661925903 -1.1017145150
5704 37 H 2.2999945707 -0.7942046579 -1.6077262450
5705 38 C 4.3567422579 -1.2101532681 -1.2444634113
5706 39 H 4.3490354485 -2.0858092934 -1.8818881313
5707 40 C 5.5144241598 -0.8548831255 -0.5649123687
5708 41 H 6.4161449296 -1.4440134576 -0.6734627057
5709 42 C 5.4926852053 0.2526712861 0.2665522638
5710 43 H 6.3827147411 0.5376581932 0.8145675100
5711 44 C 4.3359973569 1.0038929031 0.4074690132
5712 45 H 4.3305731556 1.8597613997 1.0684133464
5713 46 O 1.9433209590 2.2671232273 1.0237950561
5714 47 C 2.1050500726 3.6553368308 0.8060299542
5715 48 H 2.6574320678 4.0661222589 1.6534903311
5716 49 H 2.6647338551 3.8429823853 -0.1131207693
5717 50 H 1.1385940236 4.1630665171 0.7340977099
5718 ----------------------------------------------------------------
5719 Molecular Point Group C1 NOp = 1
5720 Largest Abelian Subgroup C1 NOp = 1
5721 Nuclear Repulsion Energy = 2673.06784102 hartrees
5722 There are 103 alpha and 103 beta electrons
5723 Applying Cartesian multipole field
5724 Component Value
5725 --------- -----
5726 (2,0,0) 1.00000E-12
5727 (0,2,0) 2.00000E-11
5728 (0,0,2) -3.00000E-11
5729 Nucleus-field energy = 6.6240057070e-09 hartrees
5730 Requested basis set is def2-TZVP
5731 There are 367 shells and 893 basis functions
5732 A cutoff of 1.0D-12 yielded 43708 shell pairs
5733 There are 246908 function pairs ( 308661 Cartesian)
5734 Smallest overlap matrix eigenvalue = 7.29E-06
5735 Guess MOs from SCF MO coefficient file
5736
5737 -----------------------------------------------------------------------
5738 General SCF calculation program by
5739 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
5740 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
5741 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
5742 Bang C. Huynh
5743 -----------------------------------------------------------------------
5744 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
5745 Correlation: 1.0000 wB97X-D
5746 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
5747 Dispersion: Grimme D
5748 A restricted SCF calculation will be
5749 performed using DIIS
5750 SCF converges when DIIS error is below 1.0e-08
5751 ---------------------------------------
5752 Cycle Energy DIIS error
5753 ---------------------------------------
5754 1 -3702.2718376123 1.95e-04
5755 2 -3702.2767218315 3.45e-05
5756 3 -3702.2770147334 1.20e-05
5757 4 -3702.2770285648 9.00e-06
5758 5 -3702.2770369085 1.59e-06
5759 6 -3702.2770372189 5.46e-07
5760 7 -3702.2770372651 2.19e-07
5761 8 -3702.2770372718 6.27e-08
5762 9 -3702.2770372726 2.76e-08
5763 10 -3702.2770372729 9.28e-09 Convergence criterion met
5764 ---------------------------------------
5765 SCF time: CPU 6610.65s wall 426.00s
5766 SCF energy = -3702.27703727
5767 Total energy = -3702.27703727
5768
5769 --------------------------------------------------------------
5770
5771 Orbital Energies (a.u.)
5772 --------------------------------------------------------------
5773
5774 Alpha MOs
5775 -- Occupied --
5776 -483.04637 -62.59566 -56.38472 -56.38420 -56.38416 -46.92342
5777 -19.30786 -19.30160 -19.24682 -10.36051 -10.35503 -10.34607
5778 -10.33935 -10.31420 -10.31270 -10.30923 -10.29975 -10.28833
5779 -10.28465 -10.27872 -10.26896 -10.26829 -10.26558 -10.26556
5780 -10.26440 -10.26396 -10.22764 -8.73686 -6.55205 -6.55032
5781 -6.55019 -3.18319 -2.65697 -2.65642 -2.65632 -2.65491
5782 -2.65490 -1.91510 -1.91460 -1.91187 -1.18752 -1.18062
5783 -1.13450 -0.94398 -0.91890 -0.89324 -0.87492 -0.87323
5784 -0.85529 -0.82975 -0.82459 -0.78635 -0.78420 -0.72760
5785 -0.72417 -0.72101 -0.71577 -0.69813 -0.68510 -0.66861
5786 -0.63449 -0.62671 -0.61959 -0.61795 -0.60153 -0.60013
5787 -0.56623 -0.56225 -0.55170 -0.54221 -0.54147 -0.53853
5788 -0.52596 -0.52453 -0.51512 -0.51089 -0.49991 -0.49754
5789 -0.48425 -0.48403 -0.46705 -0.46237 -0.45787 -0.45480
5790 -0.44718 -0.44552 -0.44337 -0.43765 -0.42866 -0.41690
5791 -0.41370 -0.41173 -0.39739 -0.39544 -0.39034 -0.37711
5792 -0.35173 -0.34173 -0.32586 -0.32367 -0.31987 -0.31418
5793 -0.23515
5794 -- Virtual --
5795 0.05196 0.07196 0.07699 0.09802 0.10546 0.11441
5796 0.12251 0.12536 0.13379 0.13744 0.14019 0.14486
5797 0.14992 0.15078 0.15367 0.15741 0.16177 0.16816
5798 0.17151 0.17578 0.17836 0.17900 0.18524 0.18847
5799 0.18975 0.19269 0.19372 0.20217 0.20348 0.20451
5800 0.21233 0.21554 0.21873 0.22517 0.22995 0.23072
5801 0.23583 0.24085 0.24751 0.24966 0.25484 0.25672
5802 0.26247 0.26722 0.27380 0.27702 0.27927 0.28016
5803 0.29152 0.29386 0.29854 0.30405 0.30574 0.30822
5804 0.31079 0.31509 0.31917 0.32286 0.32640 0.32764
5805 0.33244 0.33637 0.34133 0.35022 0.35471 0.35696
5806 0.36347 0.36736 0.37207 0.37667 0.37907 0.38486
5807 0.38836 0.39550 0.40151 0.40322 0.41026 0.41300
5808 0.41582 0.41916 0.42121 0.43039 0.43674 0.44015
5809 0.44180 0.44765 0.45188 0.45227 0.45385 0.45778
5810 0.46060 0.46697 0.47080 0.47359 0.47471 0.47896
5811 0.47974 0.48396 0.48978 0.49054 0.49185 0.49700
5812 0.49914 0.50051 0.50236 0.50446 0.50686 0.51222
5813 0.51309 0.51594 0.52016 0.52384 0.52672 0.53090
5814 0.53357 0.53553 0.54020 0.54260 0.54452 0.54656
5815 0.54831 0.55441 0.56116 0.56317 0.57057 0.57117
5816 0.57345 0.57873 0.58073 0.58314 0.58808 0.59677
5817 0.59712 0.60006 0.60725 0.61377 0.61688 0.62526
5818 0.62834 0.63461 0.63775 0.64226 0.65746 0.66240
5819 0.66852 0.67227 0.67681 0.68871 0.69157 0.69712
5820 0.69922 0.70747 0.71182 0.71558 0.72912 0.73568
5821 0.74348 0.74711 0.75230 0.75748 0.76321 0.76418
5822 0.77421 0.77916 0.78355 0.78982 0.79450 0.80415
5823 0.80523 0.81175 0.81959 0.82525 0.83200 0.83736
5824 0.83853 0.84850 0.85591 0.85867 0.86589 0.87607
5825 0.88207 0.88475 0.88573 0.89052 0.89646 0.91004
5826 0.91122 0.91959 0.92454 0.93476 0.93874 0.94700
5827 0.95068 0.95398 0.95738 0.96510 0.96954 0.97580
5828 0.97628 0.97803 0.98683 0.98891 1.00149 1.00533
5829 1.01498 1.02158 1.02524 1.02815 1.03340 1.04170
5830 1.05634 1.05875 1.06060 1.07066 1.07882 1.08566
5831 1.09052 1.09599 1.10464 1.11185 1.11790 1.12156
5832 1.13226 1.13550 1.14660 1.14906 1.15321 1.15675
5833 1.16609 1.17157 1.17661 1.18212 1.18802 1.19627
5834 1.20206 1.22021 1.22355 1.22449 1.22975 1.23662
5835 1.24721 1.25609 1.26692 1.26755 1.27304 1.28017
5836 1.28810 1.29150 1.30017 1.30562 1.31089 1.31449
5837 1.32505 1.33117 1.34020 1.34495 1.35067 1.36445
5838 1.36971 1.37486 1.38468 1.40239 1.40393 1.41472
5839 1.42038 1.42584 1.43895 1.44681 1.45726 1.47941
5840 1.49419 1.49839 1.52545 1.53165 1.54452 1.54899
5841 1.56122 1.56449 1.56754 1.57505 1.57943 1.58661
5842 1.58975 1.59407 1.59881 1.60964 1.61310 1.61374
5843 1.61879 1.62634 1.63179 1.63519 1.63754 1.64523
5844 1.64895 1.65338 1.65467 1.65678 1.66073 1.66941
5845 1.67250 1.68250 1.68688 1.69245 1.69769 1.70191
5846 1.70563 1.71206 1.71644 1.72269 1.72341 1.73078
5847 1.73390 1.74309 1.74841 1.75814 1.76231 1.76308
5848 1.77951 1.78040 1.78812 1.79481 1.79700 1.80768
5849 1.81337 1.81876 1.82016 1.82406 1.82822 1.83155
5850 1.83923 1.84038 1.84715 1.85188 1.85596 1.86386
5851 1.86776 1.87122 1.88372 1.88661 1.89195 1.89498
5852 1.89725 1.90510 1.91006 1.92062 1.92564 1.93807
5853 1.94174 1.94445 1.95433 1.96603 1.97198 1.98276
5854 1.98884 1.99542 2.00387 2.01442 2.02102 2.03140
5855 2.04016 2.04570 2.04829 2.05848 2.06735 2.07119
5856 2.07389 2.08275 2.09140 2.09753 2.11133 2.11909
5857 2.12225 2.13079 2.13485 2.14363 2.15190 2.15978
5858 2.16847 2.17744 2.17940 2.18979 2.20063 2.21294
5859 2.21439 2.21914 2.23718 2.24404 2.24603 2.25154
5860 2.26023 2.26748 2.28121 2.28541 2.30783 2.31535
5861 2.32250 2.32490 2.33338 2.34334 2.34555 2.35355
5862 2.36883 2.37517 2.38094 2.39034 2.39945 2.40724
5863 2.42021 2.42751 2.43303 2.44490 2.45221 2.45465
5864 2.46831 2.47522 2.48121 2.48534 2.49010 2.49433
5865 2.50153 2.51446 2.51880 2.52313 2.54132 2.54922
5866 2.55024 2.55877 2.56868 2.57547 2.57774 2.58376
5867 2.59025 2.59631 2.60830 2.61890 2.62535 2.63398
5868 2.64122 2.64571 2.65039 2.65442 2.66016 2.67181
5869 2.67992 2.68720 2.68938 2.69009 2.69609 2.70502
5870 2.71038 2.71798 2.71886 2.72533 2.72934 2.73525
5871 2.74642 2.74836 2.75258 2.75900 2.77068 2.77622
5872 2.78224 2.78514 2.78784 2.78982 2.79564 2.79900
5873 2.80567 2.80939 2.81604 2.82522 2.83552 2.84083
5874 2.84602 2.85294 2.85870 2.86155 2.86604 2.87209
5875 2.88250 2.88678 2.89466 2.89891 2.90640 2.91493
5876 2.92510 2.93793 2.94068 2.94484 2.95212 2.95708
5877 2.95880 2.96716 2.97234 2.97642 2.97977 2.98729
5878 2.99768 3.00908 3.01820 3.03177 3.04443 3.04766
5879 3.05295 3.06092 3.06987 3.08168 3.08270 3.10163
5880 3.10503 3.11445 3.11790 3.12779 3.12926 3.14008
5881 3.14447 3.15705 3.16503 3.16944 3.17924 3.18654
5882 3.19509 3.20236 3.20687 3.21616 3.22330 3.23349
5883 3.24435 3.24998 3.25120 3.25714 3.26539 3.27186
5884 3.27628 3.28073 3.28240 3.29006 3.29472 3.30826
5885 3.31383 3.32196 3.32563 3.32667 3.33173 3.33732
5886 3.34208 3.34399 3.34555 3.35493 3.36624 3.37482
5887 3.38020 3.38684 3.39488 3.39850 3.40111 3.40995
5888 3.41923 3.42327 3.42616 3.42930 3.43176 3.44172
5889 3.44725 3.45191 3.45788 3.46238 3.46802 3.47301
5890 3.48176 3.49130 3.49489 3.50044 3.50700 3.51283
5891 3.51985 3.52250 3.52968 3.53817 3.54411 3.55341
5892 3.55720 3.56316 3.56905 3.57405 3.58748 3.59480
5893 3.60888 3.61817 3.61934 3.62190 3.63044 3.63545
5894 3.64570 3.64903 3.65476 3.66117 3.66670 3.67672
5895 3.67877 3.68855 3.68977 3.69226 3.71182 3.71968
5896 3.72491 3.73411 3.74852 3.75687 3.77429 3.77955
5897 3.78867 3.79318 3.80249 3.81817 3.83937 3.84193
5898 3.85369 3.85769 3.87262 3.87422 3.87631 3.89287
5899 3.89812 3.92535 3.93327 3.94441 3.94701 3.97078
5900 3.98390 3.99316 4.01105 4.02346 4.03035 4.04722
5901 4.05224 4.05839 4.06510 4.08560 4.09868 4.10412
5902 4.10625 4.13624 4.14189 4.16902 4.18232 4.19026
5903 4.19867 4.20578 4.21098 4.25343 4.25617 4.26397
5904 4.26662 4.27028 4.27682 4.27896 4.28640 4.30445
5905 4.30953 4.32819 4.33621 4.33864 4.34592 4.35148
5906 4.36292 4.36926 4.37484 4.39028 4.39395 4.40436
5907 4.40836 4.41350 4.41997 4.42455 4.43187 4.43928
5908 4.45435 4.47828 4.48521 4.50076 4.52864 4.54529
5909 4.54937 4.57092 4.60438 4.61668 4.61787 4.62401
5910 4.64036 4.66304 4.68885 4.70158 4.70227 4.74429
5911 4.76061 4.76666 4.77534 4.79766 4.80176 4.81852
5912 4.83712 4.85069 4.88605 4.90411 4.91400 4.94160
5913 4.95560 4.96649 4.99258 5.01801 5.01928 5.03819
5914 5.04809 5.05598 5.16384 5.20713 5.21336 5.24480
5915 5.36313 5.41049 5.42808 5.46516 5.47636 5.49282
5916 5.51650 5.53201 5.55317 5.59113 5.65580 5.75245
5917 5.76092 5.81056 5.82693 5.83161 5.86046 5.89851
5918 5.92711 5.96395 6.13077 6.14725 6.17855 6.20742
5919 6.23455 6.24342 6.37146 6.44263 6.64053 6.65605
5920 6.67481 6.69862 6.72292 6.83052 6.85632 6.90776
5921 6.91557 6.93149 6.96454 6.98172 7.01460 7.16204
5922 7.23365 7.25094 7.30415 7.33554 7.38401 7.41324
5923 7.75153 22.34282 22.39749 22.44876 22.53520 22.54817
5924 22.58563 22.60125 22.62801 22.66104 22.69988 22.72556
5925 22.76105 22.77334 22.87528 22.94942 22.99525 23.20681
5926 23.48950 44.19634 44.28404 44.45019
5927 --------------------------------------------------------------
5928
5929 Ground-State Mulliken Net Atomic Charges
5930
5931 Atom Charge (a.u.)
5932 ----------------------------------------
5933 1 Br -0.574895
5934 2 Mg 0.793695
5935 3 O -0.384926
5936 4 C -0.070967
5937 5 H 0.173914
5938 6 H 0.111458
5939 7 C -0.042240
5940 8 H 0.115701
5941 9 H 0.145205
5942 10 C -0.182222
5943 11 H 0.122778
5944 12 H 0.122977
5945 13 C -0.203474
5946 14 H 0.123734
5947 15 H 0.115429
5948 16 O -0.393990
5949 17 C -0.076195
5950 18 H 0.172732
5951 19 H 0.098427
5952 20 C -0.051585
5953 21 H 0.167323
5954 22 H 0.100151
5955 23 C -0.155454
5956 24 H 0.108818
5957 25 H 0.126052
5958 26 C -0.189543
5959 27 H 0.137258
5960 28 H 0.107937
5961 29 C -0.709393
5962 30 H 0.130288
5963 31 C 0.022993
5964 32 H 0.159497
5965 33 C -0.019290
5966 34 H 0.142511
5967 35 C 0.152582
5968 36 C -0.239399
5969 37 H 0.157218
5970 38 C -0.121533
5971 39 H 0.112292
5972 40 C -0.129230
5973 41 H 0.109230
5974 42 C -0.106254
5975 43 H 0.106077
5976 44 C -0.207991
5977 45 H 0.129983
5978 46 O -0.380686
5979 47 C -0.179689
5980 48 H 0.118755
5981 49 H 0.129423
5982 50 H 0.104515
5983 ----------------------------------------
5984 Sum of atomic charges = 0.000000
5985
5986 -----------------------------------------------------------------
5987 Cartesian Multipole Moments
5988 -----------------------------------------------------------------
5989 Charge (ESU x 10^10)
5990 0.0000
5991 Dipole Moment (Debye)
5992 X -6.3525 Y 2.1543 Z 4.6162
5993 Tot 8.1428
5994 Quadrupole Moments (Debye-Ang)
5995 XX -131.0871 XY -9.8877 YY -155.2038
5996 XZ 1.1380 YZ -6.1633 ZZ -155.0518
5997 Octopole Moments (Debye-Ang^2)
5998 XXX -196.4703 XXY 0.2571 XYY -11.2718
5999 YYY -45.9087 XXZ -2.8696 XYZ 22.9036
6000 YYZ 22.5444 XZZ -25.3160 YZZ -25.5842
6001 ZZZ 21.8439
6002 Hexadecapole Moments (Debye-Ang^3)
6003 XXXX -8255.9881 XXXY -94.7928 XXYY -1872.6421
6004 XYYY 86.4471 YYYY -2605.4038 XXXZ -19.8314
6005 XXYZ 46.1549 XYYZ -83.4898 YYYZ -26.4958
6006 XXZZ -1819.6050 XYZZ 2.2137 YYZZ -739.6849
6007 XZZZ -196.0779 YZZZ -67.8989 ZZZZ -1758.2261
6008 -----------------------------------------------------------------
6009 Calculating analytic gradient of the SCF energy
6010 Gradient of SCF Energy
6011 1 2 3 4 5 6
6012 1 0.0001412 0.0006307 -0.0005906 0.0002278 0.0000312 -0.0000444
6013 2 0.0000087 0.0003655 -0.0004008 0.0004176 -0.0001094 0.0000040
6014 3 -0.0001332 0.0003705 -0.0000516 0.0002321 -0.0000462 -0.0000173
6015 7 8 9 10 11 12
6016 1 0.0002532 -0.0000427 -0.0000561 -0.0000463 0.0000018 -0.0000088
6017 2 0.0000007 -0.0000207 -0.0000291 -0.0000213 0.0000146 0.0000018
6018 3 0.0001011 0.0000274 0.0000353 -0.0000997 0.0000036 0.0000183
6019 13 14 15 16 17 18
6020 1 0.0000417 -0.0000018 -0.0000198 -0.0007212 0.0005217 0.0000002
6021 2 0.0000028 -0.0000143 0.0000010 -0.0002036 0.0000884 0.0000033
6022 3 -0.0000128 -0.0000070 0.0000061 0.0001656 -0.0001097 0.0000922
6023 19 20 21 22 23 24
6024 1 -0.0000593 0.0001046 -0.0000605 -0.0000311 -0.0001985 0.0000913
6025 2 -0.0000331 -0.0000127 0.0000638 -0.0000412 0.0000039 0.0000274
6026 3 -0.0000202 0.0001529 -0.0000970 -0.0000299 0.0000900 -0.0000730
6027 25 26 27 28 29 30
6028 1 -0.0000486 0.0000479 0.0000778 -0.0000297 -0.0018127 0.0003551
6029 2 -0.0000251 0.0000210 -0.0000111 0.0000355 0.0004964 -0.0006536
6030 3 -0.0001429 -0.0001093 0.0000383 0.0000523 -0.0022687 0.0006334
6031 31 32 33 34 35 36
6032 1 0.0003110 0.0001242 0.0010590 0.0002544 0.0000132 0.0000363
6033 2 -0.0000377 -0.0001067 0.0001896 0.0000480 -0.0004116 0.0002805
6034 3 0.0009440 -0.0000012 -0.0001534 0.0002015 -0.0001357 0.0002245
6035 37 38 39 40 41 42
6036 1 0.0001732 -0.0002439 0.0000019 0.0001751 -0.0000346 0.0003459
6037 2 -0.0001708 -0.0000577 0.0000692 0.0003607 -0.0000331 -0.0005069
6038 3 -0.0000305 0.0001273 -0.0000425 0.0002528 -0.0000298 -0.0003776
6039 43 44 45 46 47 48
6040 1 -0.0000709 -0.0006774 0.0001573 -0.0009001 0.0004246 0.0003450
6041 2 0.0000394 0.0001566 -0.0000762 -0.0000970 -0.0001929 0.0004202
6042 3 0.0000713 0.0001530 -0.0000802 -0.0001228 -0.0001374 -0.0002144
6043 49 50
6044 1 -0.0004266 0.0001780
6045 2 0.0000411 0.0001050
6046 3 -0.0000836 0.0006343
6047 Max gradient component = 2.269E-03
6048 RMS gradient = 3.505E-04
6049 Gradient time: CPU 1794.62 s wall 115.15 s
6050
6051 Step 12 :
6052 Energy is -3702.2770372729
6053 Maximum Tolerance Converged?
6054 Gradient 1.03894507e-03 5.00000000e-05 false
6055 Displacement 8.19786786e-02 1.20000000e-03 false
6056 Energy change 2.27200741e-04 1.00000000e-06 false
6057
6058
6059 OPTIMIZATION CYCLE: 13
6060
6061 Scaling Magnitude of Eigenvalues
6062 Minimum: -25.00000000 Maximum: 25.00000000
6063 144 Hessian Eigenvalues to form next step
6064 0.00082438 0.00350676 0.00522051 0.00556926 0.00622968
6065 0.00691505 0.00852546 0.00964959 0.01064322 0.01146544
6066 0.01464180 0.01542391 0.01728838 0.02008899 0.02061737
6067 0.02151237 0.02162329 0.02220844 0.02243172 0.02297453
6068 0.02310280 0.02321375 0.02338951 0.02513902 0.02681635
6069 0.02720389 0.03124243 0.03283789 0.03555381 0.03626378
6070 0.03850654 0.03919137 0.04583810 0.04670641 0.04818064
6071 0.05060357 0.05170320 0.05180758 0.05306167 0.05326614
6072 0.05642579 0.05656118 0.05809274 0.05855146 0.06098863
6073 0.06228936 0.06277493 0.06348336 0.06394977 0.06463419
6074 0.06861091 0.06954138 0.06996832 0.07016646 0.07438953
6075 0.08764248 0.08773012 0.08861674 0.08920558 0.08996731
6076 0.09092387 0.09735007 0.09902600 0.10057365 0.10415698
6077 0.10633683 0.10773642 0.11420047 0.11461650 0.11949980
6078 0.12758146 0.12981184 0.13637068 0.15615587 0.15974743
6079 0.15996254 0.16000421 0.16005662 0.16110080 0.16171329
6080 0.16342445 0.16982494 0.18028483 0.18717053 0.19433178
6081 0.20238877 0.20507283 0.21330929 0.21966461 0.22046858
6082 0.23355711 0.23701212 0.25090758 0.25678897 0.27135699
6083 0.27929572 0.28084854 0.28314278 0.29770971 0.29866665
6084 0.30314375 0.31739379 0.32339236 0.32581917 0.32611646
6085 0.32850394 0.33565507 0.34251745 0.34313715 0.34389648
6086 0.34455294 0.34694840 0.34752311 0.34761836 0.34840040
6087 0.34904875 0.34944951 0.34970630 0.35000911 0.35009668
6088 0.35032978 0.35038507 0.35118591 0.35649730 0.35684083
6089 0.35694099 0.35702693 0.35905488 0.36478220 0.36753884
6090 0.37062706 0.37354456 0.37750131 0.38075915 0.40575116
6091 0.41083085 0.44022382 0.44335236 0.45954704 0.46819844
6092 0.48744091 0.50638658 0.51828040 0.61494042
6093
6094 Minimum Search taking a RFO step
6095 Searching for Lambda that minimizes along all modes
6096 Value of Lambda -0.00068718
6097 Norm of Stepsize 0.61807927
6098 RMS of Stepsize 0.05150661
6099
6100 Performing Iterative Coordinate Back-Transformation
6101
6102 Starting from Previous Position
6103
6104 iter: 0 rms: 1.5142076133e-01 maxdev: 8.4074742525e-01
6105 iter: 1 rms: 1.4853228452e-02 maxdev: 8.6191876099e-02
6106 iter: 2 rms: 2.6501051137e-04 maxdev: 2.8592399759e-03
6107 iter: 3 rms: 1.8175834082e-07 maxdev: 1.8936721714e-06 Success!
6108
6109 Finished Iterative Coordinate Back-Transformation
6110 ----------------------------------------------------------------
6111 Standard Nuclear Orientation (Angstroms)
6112 I Atom X Y Z
6113 ----------------------------------------------------------------
6114 1 Br -1.1249497944 -1.7633504846 -1.6975383907
6115 2 Mg -1.3815546914 0.1858306029 -0.2326673127
6116 3 O -3.4477453562 0.4274636573 -0.0225351860
6117 4 C -4.4307284210 -0.1789610286 -0.8768426223
6118 5 H -3.8998139340 -0.7575719283 -1.6305116455
6119 6 H -5.0516220819 -0.8528159742 -0.2783869361
6120 7 C -3.9557223839 1.6670084044 0.5108298811
6121 8 H -4.0497011720 1.5665596127 1.5928731290
6122 9 H -3.2178028901 2.4389803478 0.2869894594
6123 10 C -5.2285988873 0.9943789391 -1.4078351362
6124 11 H -6.2109297718 0.6987249181 -1.7720721223
6125 12 H -4.6863355938 1.4750736932 -2.2235877350
6126 13 C -5.2969136758 1.9080409609 -0.1831545278
6127 14 H -5.4356880825 2.9561174552 -0.4412729710
6128 15 H -6.1213459605 1.6084811773 0.4654300195
6129 16 O -0.9859656823 -0.4961913753 1.6768629001
6130 17 C 0.1909675851 -0.0550578650 2.3866157999
6131 18 H 0.4910671669 0.9113520321 1.9881199066
6132 19 H -0.0833925629 0.0590058433 3.4399440915
6133 20 C -1.1014548610 -1.9006675670 1.9590800888
6134 21 H -1.7412610253 -2.3422123056 1.1969762750
6135 22 H -1.5689335809 -2.0082896907 2.9423580967
6136 23 C 1.2014852022 -1.1742747651 2.1787147475
6137 24 H 1.8602996657 -1.2746851087 3.0395521332
6138 25 H 1.8223442428 -0.9674620229 1.3089013266
6139 26 C 0.3313238602 -2.4284663118 1.9397102009
6140 27 H 0.5550318074 -2.8672337139 0.9688636880
6141 28 H 0.4761561350 -3.1917364356 2.7029019472
6142 29 C -0.4656153441 2.0765978612 -0.6858954882
6143 30 H -0.4979145125 2.7892613552 0.1384085847
6144 31 C 0.8639649539 1.5084311298 -0.9075682216
6145 32 H 0.9648024822 0.8973376473 -1.8012030704
6146 33 C 1.9394835631 1.5290529821 -0.0996533529
6147 34 H -0.9144475329 2.4855073148 -1.5907894378
6148 35 C 3.1333322157 0.6828883476 -0.2554986431
6149 36 C 3.1333959930 -0.4626493888 -1.0603033244
6150 37 H 2.2305282146 -0.7694860857 -1.5736027361
6151 38 C 4.2654612257 -1.2480478930 -1.1816340990
6152 39 H 4.2342217374 -2.1279369962 -1.8123991671
6153 40 C 5.4268914079 -0.9280502317 -0.4913167480
6154 41 H 6.3075531218 -1.5509180219 -0.5840097143
6155 42 C 5.4334232092 0.1858015897 0.3308490948
6156 43 H 6.3243673382 0.4445255805 0.8901831970
6157 44 C 4.3010172977 0.9779124535 0.4516912816
6158 45 H 4.3199301555 1.8358890670 1.1091021812
6159 46 O 1.9484844153 2.3333234880 1.0348729708
6160 47 C 2.2589103077 3.6892132599 0.7735513649
6161 48 H 2.5693406938 4.1430846038 1.7159637159
6162 49 H 3.0744404294 3.7697190267 0.0508320955
6163 50 H 1.3946594899 4.2357867208 0.3841001479
6164 ----------------------------------------------------------------
6165 Molecular Point Group C1 NOp = 1
6166 Largest Abelian Subgroup C1 NOp = 1
6167 Nuclear Repulsion Energy = 2676.72500485 hartrees
6168 There are 103 alpha and 103 beta electrons
6169 Applying Cartesian multipole field
6170 Component Value
6171 --------- -----
6172 (2,0,0) 1.00000E-12
6173 (0,2,0) 2.00000E-11
6174 (0,0,2) -3.00000E-11
6175 Nucleus-field energy = 7.2347135149e-09 hartrees
6176 Requested basis set is def2-TZVP
6177 There are 367 shells and 893 basis functions
6178 A cutoff of 1.0D-12 yielded 43761 shell pairs
6179 There are 247595 function pairs ( 309568 Cartesian)
6180 Smallest overlap matrix eigenvalue = 7.18E-06
6181 Guess MOs from SCF MO coefficient file
6182
6183 -----------------------------------------------------------------------
6184 General SCF calculation program by
6185 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
6186 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
6187 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
6188 Bang C. Huynh
6189 -----------------------------------------------------------------------
6190 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
6191 Correlation: 1.0000 wB97X-D
6192 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
6193 Dispersion: Grimme D
6194 A restricted SCF calculation will be
6195 performed using DIIS
6196 SCF converges when DIIS error is below 1.0e-08
6197 ---------------------------------------
6198 Cycle Energy DIIS error
6199 ---------------------------------------
6200 1 -3702.2418553450 5.10e-04
6201 2 -3702.2753789750 8.95e-05
6202 3 -3702.2773262737 2.94e-05
6203 4 -3702.2774084818 2.19e-05
6204 5 -3702.2774540490 3.52e-06
6205 6 -3702.2774554888 1.39e-06
6206 7 -3702.2774557444 4.99e-07
6207 8 -3702.2774557768 1.48e-07
6208 9 -3702.2774557800 6.20e-08
6209 10 -3702.2774557807 1.93e-08
6210 11 -3702.2774557808 6.30e-09 Convergence criterion met
6211 ---------------------------------------
6212 SCF time: CPU 7385.14s wall 476.00s
6213 SCF energy = -3702.27745578
6214 Total energy = -3702.27745578
6215
6216 --------------------------------------------------------------
6217
6218 Orbital Energies (a.u.)
6219 --------------------------------------------------------------
6220
6221 Alpha MOs
6222 -- Occupied --
6223 -483.04678 -62.59608 -56.38513 -56.38461 -56.38457 -46.92445
6224 -19.30775 -19.30166 -19.24640 -10.36020 -10.35451 -10.34578
6225 -10.33963 -10.31323 -10.31233 -10.30882 -10.29927 -10.28763
6226 -10.28361 -10.27946 -10.26961 -10.26877 -10.26603 -10.26580
6227 -10.26474 -10.26455 -10.22712 -8.73727 -6.55247 -6.55073
6228 -6.55061 -3.18410 -2.65738 -2.65684 -2.65674 -2.65532
6229 -2.65532 -1.91594 -1.91550 -1.91280 -1.18786 -1.18035
6230 -1.13391 -0.94453 -0.91834 -0.89270 -0.87475 -0.87305
6231 -0.85527 -0.83008 -0.82496 -0.78578 -0.78338 -0.72770
6232 -0.72372 -0.72072 -0.71538 -0.69781 -0.68576 -0.66896
6233 -0.63395 -0.62635 -0.61928 -0.61744 -0.60159 -0.59983
6234 -0.56599 -0.56191 -0.55085 -0.54245 -0.54096 -0.53737
6235 -0.52575 -0.52426 -0.51552 -0.51116 -0.49972 -0.49701
6236 -0.48413 -0.48347 -0.46640 -0.46210 -0.45886 -0.45455
6237 -0.44775 -0.44607 -0.44280 -0.43712 -0.42996 -0.41763
6238 -0.41256 -0.41150 -0.39630 -0.39508 -0.38964 -0.37602
6239 -0.35146 -0.34320 -0.32557 -0.32384 -0.31950 -0.31454
6240 -0.23542
6241 -- Virtual --
6242 0.05132 0.07162 0.07641 0.09819 0.10650 0.11557
6243 0.12186 0.12588 0.13493 0.13733 0.13999 0.14428
6244 0.15026 0.15185 0.15340 0.15716 0.16142 0.16874
6245 0.17257 0.17690 0.17792 0.18022 0.18669 0.18867
6246 0.19069 0.19252 0.19411 0.20238 0.20401 0.20508
6247 0.21229 0.21417 0.21684 0.22351 0.22627 0.22917
6248 0.23510 0.24260 0.24527 0.25012 0.25277 0.25748
6249 0.26304 0.26511 0.27351 0.27636 0.27930 0.28139
6250 0.29213 0.29722 0.29820 0.30335 0.30611 0.30883
6251 0.31141 0.31507 0.31749 0.32375 0.32594 0.33247
6252 0.33622 0.33797 0.34358 0.35006 0.35625 0.35811
6253 0.36366 0.36453 0.37136 0.37409 0.38151 0.38693
6254 0.38833 0.39556 0.40286 0.40730 0.40998 0.41124
6255 0.41471 0.41852 0.42477 0.43015 0.43421 0.43799
6256 0.44190 0.44444 0.45148 0.45353 0.45604 0.45921
6257 0.46148 0.46759 0.47115 0.47281 0.47435 0.47829
6258 0.48336 0.48467 0.48955 0.49235 0.49271 0.49477
6259 0.49801 0.49868 0.50132 0.50481 0.50589 0.51317
6260 0.51577 0.51736 0.52109 0.52308 0.52547 0.53220
6261 0.53478 0.53591 0.54113 0.54385 0.54823 0.54906
6262 0.55052 0.55329 0.55844 0.56315 0.56822 0.56993
6263 0.57433 0.57692 0.58219 0.58375 0.58761 0.59228
6264 0.59515 0.60002 0.60825 0.61613 0.62018 0.62240
6265 0.63130 0.63753 0.64138 0.64473 0.65418 0.66495
6266 0.67063 0.67343 0.67708 0.67976 0.69120 0.69592
6267 0.69777 0.70644 0.71351 0.71694 0.72657 0.73719
6268 0.74293 0.75081 0.75505 0.75818 0.76017 0.76629
6269 0.77366 0.78534 0.78639 0.79115 0.79469 0.80167
6270 0.80810 0.81174 0.81690 0.82588 0.83205 0.83731
6271 0.83931 0.84636 0.85595 0.85871 0.86560 0.87750
6272 0.88309 0.88786 0.89244 0.89530 0.89752 0.90970
6273 0.91342 0.92013 0.92667 0.93298 0.94323 0.94463
6274 0.94913 0.95147 0.95693 0.96450 0.96710 0.97295
6275 0.97728 0.97948 0.98582 0.98735 1.00319 1.00491
6276 1.01906 1.02656 1.02700 1.02905 1.03234 1.04524
6277 1.05342 1.05400 1.06567 1.07679 1.08095 1.08643
6278 1.09633 1.09722 1.10632 1.11282 1.11689 1.12202
6279 1.13167 1.13329 1.14656 1.15148 1.15667 1.16051
6280 1.16668 1.17205 1.17252 1.18191 1.18928 1.19747
6281 1.20903 1.21697 1.22533 1.22672 1.23071 1.23899
6282 1.24925 1.25422 1.26439 1.26835 1.27246 1.27886
6283 1.28981 1.29642 1.30113 1.30587 1.31693 1.31919
6284 1.32505 1.33231 1.33988 1.34376 1.35805 1.36205
6285 1.37035 1.37548 1.38932 1.40233 1.40997 1.41968
6286 1.42269 1.42911 1.44853 1.45128 1.45989 1.48292
6287 1.48708 1.49724 1.52647 1.53340 1.54561 1.54930
6288 1.56059 1.56557 1.56892 1.57500 1.58237 1.58610
6289 1.59260 1.59708 1.59927 1.60874 1.61308 1.61630
6290 1.61836 1.62276 1.62713 1.63409 1.64067 1.64746
6291 1.64869 1.65087 1.65352 1.65659 1.66185 1.67004
6292 1.67414 1.68326 1.68426 1.68816 1.69622 1.70179
6293 1.70367 1.71254 1.71667 1.72146 1.72953 1.73059
6294 1.73408 1.74349 1.74668 1.76065 1.76401 1.76493
6295 1.77373 1.78013 1.78463 1.79119 1.79757 1.80739
6296 1.81103 1.81768 1.82251 1.82553 1.83111 1.83315
6297 1.83678 1.84047 1.84674 1.85074 1.85633 1.86370
6298 1.86627 1.87426 1.87968 1.88345 1.89390 1.89747
6299 1.90260 1.90916 1.91135 1.92140 1.92219 1.93919
6300 1.94330 1.94546 1.95204 1.96450 1.97476 1.98225
6301 1.99061 1.99588 2.00590 2.01456 2.02126 2.03383
6302 2.04126 2.04698 2.05207 2.06451 2.06724 2.06896
6303 2.07838 2.08406 2.08866 2.10695 2.11225 2.11893
6304 2.12592 2.13036 2.13859 2.13874 2.15425 2.15999
6305 2.16441 2.17137 2.18108 2.19285 2.19589 2.20912
6306 2.21952 2.22137 2.24031 2.24229 2.24731 2.25593
6307 2.26186 2.27368 2.27760 2.28456 2.30840 2.31254
6308 2.32327 2.32406 2.33157 2.34041 2.34714 2.35181
6309 2.37446 2.37535 2.37791 2.38498 2.39503 2.40944
6310 2.41687 2.42525 2.43352 2.44173 2.45262 2.46714
6311 2.47345 2.48236 2.48582 2.48896 2.49337 2.50068
6312 2.50323 2.51676 2.52020 2.52494 2.54131 2.54857
6313 2.55007 2.55946 2.56890 2.57561 2.58165 2.58634
6314 2.59343 2.59784 2.60609 2.61463 2.62785 2.63641
6315 2.63811 2.64207 2.64836 2.65827 2.65979 2.67398
6316 2.67911 2.68977 2.69082 2.69458 2.69934 2.70252
6317 2.70532 2.71836 2.71947 2.72446 2.72817 2.73474
6318 2.74144 2.74845 2.75172 2.76037 2.77265 2.77424
6319 2.77770 2.78707 2.78928 2.79238 2.79550 2.79983
6320 2.80735 2.81043 2.81465 2.82634 2.83379 2.84272
6321 2.85019 2.85634 2.85660 2.85906 2.86641 2.87044
6322 2.87556 2.88496 2.89380 2.90351 2.90711 2.91441
6323 2.93104 2.93823 2.94166 2.94500 2.95123 2.95824
6324 2.96327 2.96886 2.97480 2.97602 2.97758 2.98482
6325 2.99817 3.00986 3.01694 3.03693 3.04018 3.04519
6326 3.05361 3.06461 3.07054 3.08294 3.08887 3.10461
6327 3.10574 3.11385 3.12160 3.12494 3.13944 3.14367
6328 3.15043 3.16254 3.16498 3.16946 3.17809 3.18605
6329 3.19915 3.20709 3.21206 3.21905 3.22421 3.23501
6330 3.24597 3.24882 3.25062 3.26214 3.27170 3.27554
6331 3.27891 3.27961 3.28288 3.29331 3.29775 3.30787
6332 3.31540 3.31855 3.32179 3.32597 3.33097 3.33481
6333 3.34257 3.34385 3.34615 3.35864 3.36625 3.37364
6334 3.38404 3.38720 3.38974 3.39668 3.40366 3.40712
6335 3.41460 3.42235 3.42560 3.43058 3.43293 3.44336
6336 3.44909 3.45018 3.46113 3.46991 3.47190 3.47771
6337 3.48557 3.49305 3.49460 3.50128 3.50780 3.51308
6338 3.52180 3.52748 3.53240 3.54171 3.54808 3.55577
6339 3.55929 3.56879 3.57599 3.58188 3.58824 3.59616
6340 3.60564 3.61809 3.61968 3.62816 3.62993 3.63501
6341 3.64704 3.65090 3.65607 3.66527 3.67143 3.67863
6342 3.68132 3.68519 3.68876 3.69689 3.70816 3.71309
6343 3.72686 3.73330 3.74936 3.75708 3.77579 3.78091
6344 3.79447 3.79528 3.81656 3.82148 3.84053 3.84411
6345 3.84760 3.85895 3.87296 3.87497 3.87946 3.89403
6346 3.89679 3.92398 3.93069 3.94533 3.94987 3.97240
6347 3.98155 3.99178 4.01061 4.02573 4.03122 4.04911
6348 4.05287 4.05705 4.06748 4.08898 4.09881 4.10356
6349 4.10626 4.13765 4.14384 4.17303 4.18125 4.19312
6350 4.20131 4.20506 4.21395 4.25051 4.25476 4.26236
6351 4.26477 4.27318 4.27426 4.27804 4.28995 4.30434
6352 4.31365 4.31942 4.33274 4.33818 4.34322 4.35046
6353 4.35581 4.37053 4.37239 4.38809 4.39968 4.40685
6354 4.40842 4.41312 4.42000 4.42678 4.43396 4.43729
6355 4.46068 4.47420 4.49178 4.50616 4.51759 4.53960
6356 4.55485 4.56852 4.60406 4.61444 4.61549 4.62286
6357 4.64115 4.66238 4.68969 4.70451 4.70768 4.74388
6358 4.76282 4.76689 4.77425 4.79268 4.80732 4.82610
6359 4.83872 4.85229 4.88545 4.90930 4.91613 4.94418
6360 4.95261 4.96934 4.99174 5.01725 5.01897 5.04242
6361 5.05050 5.06703 5.16027 5.20615 5.21750 5.24718
6362 5.36491 5.41286 5.42649 5.46408 5.47955 5.49609
6363 5.51927 5.53356 5.55024 5.59884 5.65431 5.75723
6364 5.75979 5.81417 5.82691 5.83498 5.86319 5.89888
6365 5.92454 5.94247 6.13393 6.14906 6.17653 6.20694
6366 6.23500 6.25772 6.36872 6.43072 6.63579 6.65543
6367 6.67703 6.69540 6.72465 6.83788 6.84812 6.90822
6368 6.91571 6.93003 6.96248 6.97166 7.01916 7.16002
6369 7.23524 7.25244 7.29631 7.35596 7.37588 7.40448
6370 7.75076 22.36703 22.39692 22.44392 22.53886 22.54018
6371 22.58386 22.60004 22.63455 22.66212 22.70075 22.72857
6372 22.76670 22.77499 22.87724 22.95149 22.99808 23.20261
6373 23.48678 44.19817 44.27777 44.45188
6374 --------------------------------------------------------------
6375
6376 Ground-State Mulliken Net Atomic Charges
6377
6378 Atom Charge (a.u.)
6379 ----------------------------------------
6380 1 Br -0.576673
6381 2 Mg 0.801786
6382 3 O -0.387562
6383 4 C -0.069366
6384 5 H 0.173612
6385 6 H 0.110649
6386 7 C -0.044743
6387 8 H 0.114974
6388 9 H 0.146715
6389 10 C -0.182681
6390 11 H 0.122182
6391 12 H 0.122274
6392 13 C -0.204279
6393 14 H 0.123813
6394 15 H 0.115220
6395 16 O -0.396338
6396 17 C -0.074989
6397 18 H 0.174325
6398 19 H 0.099110
6399 20 C -0.048971
6400 21 H 0.166262
6401 22 H 0.099934
6402 23 C -0.141511
6403 24 H 0.105838
6404 25 H 0.114411
6405 26 C -0.192769
6406 27 H 0.139331
6407 28 H 0.108157
6408 29 C -0.724345
6409 30 H 0.141641
6410 31 C 0.017203
6411 32 H 0.161883
6412 33 C -0.015139
6413 34 H 0.142845
6414 35 C 0.150834
6415 36 C -0.238605
6416 37 H 0.158664
6417 38 C -0.121584
6418 39 H 0.112798
6419 40 C -0.131297
6420 41 H 0.109214
6421 42 C -0.111604
6422 43 H 0.106398
6423 44 C -0.212202
6424 45 H 0.141181
6425 46 O -0.376669
6426 47 C -0.191858
6427 48 H 0.117338
6428 49 H 0.128910
6429 50 H 0.115685
6430 ----------------------------------------
6431 Sum of atomic charges = 0.000000
6432
6433 -----------------------------------------------------------------
6434 Cartesian Multipole Moments
6435 -----------------------------------------------------------------
6436 Charge (ESU x 10^10)
6437 0.0000
6438 Dipole Moment (Debye)
6439 X -6.2687 Y 1.8552 Z 4.6192
6440 Tot 8.0047
6441 Quadrupole Moments (Debye-Ang)
6442 XX -130.0240 XY -9.5641 YY -154.7786
6443 XZ 1.3836 YZ -6.1122 ZZ -155.7999
6444 Octopole Moments (Debye-Ang^2)
6445 XXX -196.7663 XXY -1.2356 XYY -10.1834
6446 YYY -55.3470 XXZ -1.9938 XYZ 22.0461
6447 YYZ 21.1871 XZZ -23.4003 YZZ -26.9314
6448 ZZZ 21.5136
6449 Hexadecapole Moments (Debye-Ang^3)
6450 XXXX -8243.7645 XXXY -79.5809 XXYY -1862.7302
6451 XYYY 104.0599 YYYY -2604.4060 XXXZ -63.4473
6452 XXYZ 40.2077 XYYZ -96.7096 YYYZ -30.5238
6453 XXZZ -1815.2197 XYZZ 7.6510 YYZZ -732.5675
6454 XZZZ -245.6458 YZZZ -71.3305 ZZZZ -1721.3389
6455 -----------------------------------------------------------------
6456 Calculating analytic gradient of the SCF energy
6457 Gradient of SCF Energy
6458 1 2 3 4 5 6
6459 1 0.0003389 0.0017228 -0.0022964 0.0013548 -0.0000726 -0.0000971
6460 2 -0.0000197 0.0000431 0.0008813 0.0007015 -0.0001729 -0.0001906
6461 3 -0.0002677 0.0005068 -0.0003252 0.0009193 -0.0001334 -0.0001165
6462 7 8 9 10 11 12
6463 1 0.0001149 -0.0001598 0.0001430 -0.0001951 -0.0000104 -0.0000824
6464 2 -0.0007778 0.0000050 -0.0000845 0.0001899 0.0000142 -0.0000077
6465 3 -0.0001451 0.0001362 0.0000357 -0.0002332 0.0000620 0.0000177
6466 13 14 15 16 17 18
6467 1 -0.0001480 0.0000028 -0.0000366 -0.0010256 0.0016568 -0.0002319
6468 2 0.0000229 -0.0000471 0.0000239 -0.0011713 -0.0002152 0.0002444
6469 3 -0.0000821 -0.0000194 0.0000176 0.0009917 -0.0004370 0.0003522
6470 19 20 21 22 23 24
6471 1 -0.0000074 0.0004545 -0.0002082 -0.0001533 -0.0004626 0.0000605
6472 2 0.0002909 0.0004885 0.0000072 -0.0001357 0.0003763 0.0000979
6473 3 -0.0000811 -0.0000293 -0.0002379 -0.0000356 -0.0002868 -0.0000537
6474 25 26 27 28 29 30
6475 1 0.0003289 -0.0001960 0.0001810 -0.0000920 -0.0045984 0.0005978
6476 2 0.0000705 -0.0000993 0.0001020 -0.0000212 0.0014840 -0.0020429
6477 3 -0.0005830 -0.0000767 0.0000551 -0.0000091 -0.0046307 0.0014452
6478 31 32 33 34 35 36
6479 1 0.0024824 -0.0006482 0.0005386 0.0006105 0.0003758 -0.0005128
6480 2 0.0008945 -0.0006183 0.0011383 -0.0004924 -0.0016705 0.0007281
6481 3 0.0019193 0.0000778 -0.0002585 0.0004803 -0.0002273 0.0008678
6482 37 38 39 40 41 42
6483 1 0.0004161 -0.0000126 0.0000143 0.0000677 -0.0000808 0.0009315
6484 2 -0.0005169 -0.0002720 0.0001468 0.0008027 -0.0001728 -0.0011001
6485 3 0.0000230 0.0003029 -0.0000920 0.0003986 -0.0000848 -0.0007717
6486 43 44 45 46 47 48
6487 1 -0.0001761 -0.0016427 0.0002481 -0.0006047 0.0008122 0.0004042
6488 2 0.0001182 0.0005765 -0.0000620 -0.0009279 -0.0001691 0.0005830
6489 3 0.0001437 0.0003702 -0.0002356 0.0003596 -0.0008773 -0.0001870
6490 49 50
6491 1 -0.0008265 0.0007202
6492 2 -0.0000338 0.0009900
6493 3 0.0001236 0.0009116
6494 Max gradient component = 4.631E-03
6495 RMS gradient = 8.401E-04
6496 Gradient time: CPU 1802.99 s wall 115.61 s
6497
6498 Step 13 :
6499 Energy is -3702.2774557808
6500 Maximum Tolerance Converged?
6501 Gradient 4.12075485e-03 5.00000000e-05 false
6502 Displacement 1.95434460e-01 1.20000000e-03 false
6503 Energy change 4.18507885e-04 1.00000000e-06 false
6504
6505
6506 OPTIMIZATION CYCLE: 14
6507
6508 Scaling Magnitude of Eigenvalues
6509 Minimum: -25.00000000 Maximum: 25.00000000
6510 144 Hessian Eigenvalues to form next step
6511 0.00123523 0.00333626 0.00513041 0.00559954 0.00628310
6512 0.00689721 0.00840427 0.00975022 0.01065876 0.01208326
6513 0.01442798 0.01514576 0.01727029 0.02014259 0.02060841
6514 0.02151211 0.02162766 0.02224142 0.02243173 0.02296891
6515 0.02309825 0.02321800 0.02338936 0.02546125 0.02683775
6516 0.02720360 0.03124315 0.03283956 0.03555678 0.03624239
6517 0.03874094 0.03931181 0.04620674 0.04689644 0.04818112
6518 0.05060357 0.05172430 0.05180743 0.05304638 0.05326907
6519 0.05642543 0.05656747 0.05809292 0.05854634 0.06098059
6520 0.06229348 0.06272295 0.06372238 0.06395804 0.06509894
6521 0.06861027 0.06954082 0.06998027 0.07015538 0.07707745
6522 0.08773012 0.08779568 0.08860510 0.08920576 0.08996403
6523 0.09092552 0.09729484 0.09923116 0.10152754 0.10443744
6524 0.10643425 0.10781397 0.11422201 0.11461453 0.12005537
6525 0.12761987 0.12978149 0.13750727 0.15609493 0.15977005
6526 0.15996741 0.16000397 0.16005870 0.16114994 0.16231474
6527 0.16430640 0.16826492 0.18061082 0.18659277 0.19503024
6528 0.20244211 0.20650776 0.21361011 0.21972896 0.22044571
6529 0.23521684 0.24330194 0.25116528 0.26042809 0.27189396
6530 0.27968255 0.28086419 0.28314545 0.29771577 0.29866331
6531 0.30813067 0.31730817 0.32465267 0.32586777 0.32616000
6532 0.32910052 0.33890656 0.34252054 0.34314349 0.34394982
6533 0.34456030 0.34694832 0.34753951 0.34761818 0.34840178
6534 0.34905019 0.34944944 0.34970631 0.35000936 0.35022043
6535 0.35032791 0.35048631 0.35237699 0.35673790 0.35684148
6536 0.35692597 0.35704038 0.35990180 0.36483705 0.36778857
6537 0.37169192 0.37341906 0.37945567 0.38291537 0.40731470
6538 0.41081990 0.44029596 0.44429655 0.46008316 0.46816764
6539 0.48734947 0.50985057 0.51940267 0.62129058
6540
6541 Minimum Search taking a RFO step
6542 Searching for Lambda that minimizes along all modes
6543 Value of Lambda -0.00049347
6544 Norm of Stepsize 0.22794038
6545 RMS of Stepsize 0.01899503
6546
6547 Performing Iterative Coordinate Back-Transformation
6548
6549 Starting from Previous Position
6550
6551 iter: 0 rms: 4.2549991043e-02 maxdev: 1.9681629531e-01
6552 iter: 1 rms: 1.1860669743e-03 maxdev: 6.9354668277e-03
6553 iter: 2 rms: 2.1560039240e-06 maxdev: 1.6074792008e-05
6554 iter: 3 rms: 8.9880267680e-12 maxdev: 5.0205321583e-11 Success!
6555
6556 Finished Iterative Coordinate Back-Transformation
6557 ----------------------------------------------------------------
6558 Standard Nuclear Orientation (Angstroms)
6559 I Atom X Y Z
6560 ----------------------------------------------------------------
6561 1 Br -1.1088945027 -1.7454881334 -1.6916211287
6562 2 Mg -1.3729830877 0.1988130504 -0.2206522945
6563 3 O -3.4425091896 0.4447725995 -0.0289222230
6564 4 C -4.4177382358 -0.1849089943 -0.8754166933
6565 5 H -3.8797568727 -0.7660962499 -1.6219895779
6566 6 H -5.0304353097 -0.8589568846 -0.2687259119
6567 7 C -3.9641121710 1.6853641321 0.4874162035
6568 8 H -4.0574836251 1.5989050929 1.5707744045
6569 9 H -3.2348774804 2.4625486694 0.2535529811
6570 10 C -5.2297656999 0.9716489608 -1.4214837947
6571 11 H -6.2088184402 0.6591224617 -1.7804388108
6572 12 H -4.6941732270 1.4472413612 -2.2445845811
6573 13 C -5.3079809633 1.9014634627 -0.2095930366
6574 14 H -5.4583334394 2.9442367856 -0.4823013949
6575 15 H -6.1289148237 1.6019999120 0.4434348001
6576 16 O -0.9752654823 -0.4905894775 1.6866835020
6577 17 C 0.1973831970 -0.0464668022 2.4016291070
6578 18 H 0.5022162896 0.9162431472 1.9970737625
6579 19 H -0.0850621413 0.0771070728 3.4517354265
6580 20 C -1.0896552051 -1.8952897759 1.9674579968
6581 21 H -1.7249948079 -2.3375330576 1.2020753042
6582 22 H -1.5615070101 -2.0045005889 2.9485423323
6583 23 C 1.2097133568 -1.1678753300 2.2123068411
6584 24 H 1.8504758829 -1.2701676996 3.0865150921
6585 25 H 1.8486154966 -0.9626383741 1.3557142967
6586 26 C 0.3434706555 -2.4208744264 1.9548816339
6587 27 H 0.5751935615 -2.8498090572 0.9814387868
6588 28 H 0.4839748752 -3.1912552526 2.7116573304
6589 29 C -0.4608935332 2.0935642386 -0.6605288249
6590 30 H -0.4903398932 2.8051412860 0.1645464343
6591 31 C 0.8668883542 1.5251855581 -0.8922023770
6592 32 H 0.9581344672 0.9193716331 -1.7903855944
6593 33 C 1.9486772759 1.5338141268 -0.0924028219
6594 34 H -0.9133800249 2.5039010785 -1.5631689088
6595 35 C 3.1365340113 0.6815534028 -0.2671360473
6596 36 C 3.1216966303 -0.4560660302 -1.0832559502
6597 37 H 2.2128182330 -0.7513286231 -1.5925699739
6598 38 C 4.2458182051 -1.2506516313 -1.2188967701
6599 39 H 4.2027152856 -2.1239051348 -1.8581371980
6600 40 C 5.4132657085 -0.9494380882 -0.5306671322
6601 41 H 6.2873748659 -1.5798912344 -0.6337908406
6602 42 C 5.4335576978 0.1542237259 0.3050490800
6603 43 H 6.3289481275 0.3970836915 0.8643776307
6604 44 C 4.3094788428 0.9556366751 0.4400333393
6605 45 H 4.3390055283 1.8033696947 1.1100704269
6606 46 O 1.9717031436 2.3226556622 1.0526042432
6607 47 C 2.2444391571 3.6868562055 0.7982865365
6608 48 H 2.4635353413 4.1581128022 1.7572026197
6609 49 H 3.1082520424 3.7972354138 0.1371320645
6610 50 H 1.3884350522 4.1918438211 0.3406794468
6611 ----------------------------------------------------------------
6612 Molecular Point Group C1 NOp = 1
6613 Largest Abelian Subgroup C1 NOp = 1
6614 Nuclear Repulsion Energy = 2676.69670603 hartrees
6615 There are 103 alpha and 103 beta electrons
6616 Applying Cartesian multipole field
6617 Component Value
6618 --------- -----
6619 (2,0,0) 1.00000E-12
6620 (0,2,0) 2.00000E-11
6621 (0,0,2) -3.00000E-11
6622 Nucleus-field energy = 6.6756618043e-09 hartrees
6623 Requested basis set is def2-TZVP
6624 There are 367 shells and 893 basis functions
6625 A cutoff of 1.0D-12 yielded 43743 shell pairs
6626 There are 247413 function pairs ( 309350 Cartesian)
6627 Smallest overlap matrix eigenvalue = 7.20E-06
6628 Guess MOs from SCF MO coefficient file
6629
6630 -----------------------------------------------------------------------
6631 General SCF calculation program by
6632 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
6633 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
6634 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
6635 Bang C. Huynh
6636 -----------------------------------------------------------------------
6637 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
6638 Correlation: 1.0000 wB97X-D
6639 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
6640 Dispersion: Grimme D
6641 A restricted SCF calculation will be
6642 performed using DIIS
6643 SCF converges when DIIS error is below 1.0e-08
6644 ---------------------------------------
6645 Cycle Energy DIIS error
6646 ---------------------------------------
6647 1 -3702.2748115649 1.61e-04
6648 2 -3702.2776973713 2.56e-05
6649 3 -3702.2778526532 6.90e-06
6650 4 -3702.2778574992 6.50e-06
6651 5 -3702.2778616528 8.90e-07
6652 6 -3702.2778617604 3.43e-07
6653 7 -3702.2778617779 1.22e-07
6654 8 -3702.2778617795 3.78e-08
6655 9 -3702.2778617795 1.58e-08
6656 10 -3702.2778617796 4.96e-09 Convergence criterion met
6657 ---------------------------------------
6658 SCF time: CPU 6527.83s wall 421.00s
6659 SCF energy = -3702.27786178
6660 Total energy = -3702.27786178
6661
6662 --------------------------------------------------------------
6663
6664 Orbital Energies (a.u.)
6665 --------------------------------------------------------------
6666
6667 Alpha MOs
6668 -- Occupied --
6669 -483.04703 -62.59633 -56.38538 -56.38486 -56.38482 -46.92476
6670 -19.30773 -19.30169 -19.24682 -10.36016 -10.35439 -10.34586
6671 -10.33959 -10.31294 -10.31229 -10.30877 -10.29940 -10.28776
6672 -10.28381 -10.27929 -10.26924 -10.26838 -10.26570 -10.26569
6673 -10.26435 -10.26419 -10.22736 -8.73752 -6.55272 -6.55097
6674 -6.55086 -3.18439 -2.65763 -2.65708 -2.65700 -2.65557
6675 -2.65556 -1.91621 -1.91579 -1.91309 -1.18782 -1.18032
6676 -1.13448 -0.94419 -0.91827 -0.89290 -0.87462 -0.87305
6677 -0.85536 -0.82982 -0.82465 -0.78599 -0.78355 -0.72754
6678 -0.72362 -0.72069 -0.71532 -0.69799 -0.68535 -0.66869
6679 -0.63384 -0.62630 -0.61928 -0.61754 -0.60154 -0.60000
6680 -0.56590 -0.56177 -0.55109 -0.54227 -0.54088 -0.53730
6681 -0.52575 -0.52426 -0.51523 -0.51066 -0.49998 -0.49660
6682 -0.48413 -0.48321 -0.46632 -0.46229 -0.45865 -0.45458
6683 -0.44758 -0.44604 -0.44271 -0.43736 -0.43040 -0.41740
6684 -0.41260 -0.41105 -0.39609 -0.39491 -0.38951 -0.37703
6685 -0.35184 -0.34283 -0.32573 -0.32399 -0.31956 -0.31419
6686 -0.23530
6687 -- Virtual --
6688 0.05166 0.07164 0.07659 0.09807 0.10656 0.11545
6689 0.12176 0.12592 0.13486 0.13740 0.13992 0.14455
6690 0.15039 0.15179 0.15322 0.15718 0.16160 0.16887
6691 0.17256 0.17701 0.17811 0.18042 0.18684 0.18832
6692 0.19050 0.19228 0.19537 0.20201 0.20406 0.20516
6693 0.21239 0.21403 0.21713 0.22227 0.22629 0.22889
6694 0.23499 0.24177 0.24524 0.25035 0.25235 0.25824
6695 0.26338 0.26433 0.27359 0.27621 0.27918 0.28175
6696 0.29164 0.29693 0.29835 0.30278 0.30560 0.30911
6697 0.31314 0.31427 0.31840 0.32386 0.32570 0.33271
6698 0.33657 0.33876 0.34703 0.34897 0.35612 0.35868
6699 0.36189 0.36527 0.37039 0.37355 0.38149 0.38735
6700 0.38826 0.39552 0.40287 0.40794 0.40882 0.41111
6701 0.41382 0.41887 0.42622 0.43014 0.43336 0.43781
6702 0.44121 0.44440 0.45091 0.45305 0.45610 0.45961
6703 0.46123 0.46727 0.46976 0.47283 0.47453 0.47743
6704 0.48307 0.48529 0.48950 0.49233 0.49280 0.49454
6705 0.49762 0.49852 0.50089 0.50436 0.50572 0.51252
6706 0.51584 0.51763 0.52053 0.52319 0.52559 0.53205
6707 0.53544 0.53598 0.54085 0.54425 0.54889 0.54919
6708 0.55137 0.55296 0.55764 0.56355 0.56732 0.57073
6709 0.57277 0.57690 0.58200 0.58418 0.58703 0.59139
6710 0.59476 0.60017 0.60768 0.61493 0.61976 0.62105
6711 0.63047 0.63786 0.64137 0.64581 0.65353 0.66449
6712 0.67099 0.67209 0.67812 0.67896 0.69232 0.69560
6713 0.69714 0.70445 0.71416 0.71740 0.72637 0.73745
6714 0.74380 0.75077 0.75332 0.75952 0.76029 0.76672
6715 0.77339 0.78594 0.78660 0.79010 0.79398 0.80197
6716 0.80929 0.81099 0.81800 0.82567 0.83151 0.83688
6717 0.83870 0.84583 0.85431 0.85897 0.86533 0.87817
6718 0.88081 0.88776 0.89286 0.89531 0.89869 0.90980
6719 0.91473 0.92072 0.92746 0.93202 0.94262 0.94500
6720 0.94823 0.95200 0.95832 0.96407 0.96708 0.97318
6721 0.97666 0.97865 0.98352 0.98628 1.00465 1.00492
6722 1.01964 1.02664 1.02718 1.03010 1.03412 1.04374
6723 1.05165 1.05393 1.06563 1.07472 1.08042 1.08620
6724 1.09568 1.09766 1.10413 1.11160 1.11754 1.12132
6725 1.13258 1.13433 1.14480 1.15205 1.15477 1.16056
6726 1.16643 1.17126 1.17187 1.18150 1.18951 1.19751
6727 1.20858 1.21547 1.22466 1.22580 1.22904 1.23887
6728 1.24971 1.25347 1.26342 1.26749 1.27209 1.27771
6729 1.29036 1.29784 1.30064 1.30580 1.31701 1.32098
6730 1.32409 1.33170 1.33965 1.34398 1.35805 1.36321
6731 1.36974 1.37553 1.38895 1.40168 1.41100 1.41914
6732 1.42196 1.42966 1.44738 1.45151 1.46308 1.48281
6733 1.48620 1.49587 1.52593 1.53221 1.54612 1.54854
6734 1.56009 1.56541 1.56896 1.57488 1.58289 1.58692
6735 1.59158 1.59725 1.59970 1.60798 1.61267 1.61621
6736 1.61961 1.62361 1.62557 1.63428 1.64084 1.64717
6737 1.64863 1.65093 1.65378 1.65586 1.66119 1.67015
6738 1.67424 1.68271 1.68521 1.68856 1.69608 1.70143
6739 1.70280 1.71199 1.71614 1.71875 1.72890 1.72951
6740 1.73442 1.74400 1.74653 1.76096 1.76314 1.76451
6741 1.77418 1.78003 1.78410 1.79201 1.79746 1.80699
6742 1.81231 1.81744 1.82186 1.82718 1.83053 1.83317
6743 1.83793 1.84092 1.84589 1.85138 1.85608 1.86319
6744 1.86706 1.87345 1.87855 1.88397 1.89417 1.89762
6745 1.90152 1.90967 1.91209 1.92135 1.92230 1.93946
6746 1.94283 1.94537 1.95214 1.96443 1.97471 1.98350
6747 1.98910 1.99574 2.00510 2.01390 2.02075 2.03328
6748 2.03882 2.04676 2.05347 2.06345 2.06404 2.06783
6749 2.07904 2.08293 2.08885 2.10706 2.11150 2.11926
6750 2.12409 2.13045 2.13721 2.13916 2.15376 2.15915
6751 2.16381 2.16973 2.18215 2.19076 2.19669 2.20758
6752 2.21998 2.22100 2.23756 2.24118 2.24854 2.25669
6753 2.26178 2.27492 2.27529 2.28292 2.30535 2.31071
6754 2.32185 2.32294 2.33156 2.34040 2.34729 2.35053
6755 2.37188 2.37379 2.37683 2.38447 2.39163 2.40898
6756 2.41439 2.42509 2.43532 2.44239 2.45212 2.46749
6757 2.47412 2.48130 2.48486 2.48901 2.49229 2.50292
6758 2.50329 2.51675 2.52176 2.52496 2.54121 2.54827
6759 2.55015 2.55881 2.56896 2.57550 2.58133 2.58504
6760 2.59227 2.59601 2.60891 2.61494 2.62888 2.63478
6761 2.63801 2.64101 2.64862 2.65743 2.65926 2.67254
6762 2.67828 2.68936 2.69153 2.69359 2.69955 2.70018
6763 2.70532 2.71680 2.71916 2.72318 2.73098 2.73460
6764 2.74177 2.74859 2.75261 2.76005 2.77189 2.77684
6765 2.77857 2.78769 2.79083 2.79176 2.79608 2.80031
6766 2.80809 2.81164 2.81417 2.82721 2.83308 2.84267
6767 2.84874 2.85408 2.85652 2.85993 2.86755 2.87109
6768 2.87304 2.88470 2.89202 2.90191 2.90859 2.91434
6769 2.92912 2.93541 2.93718 2.94523 2.95089 2.95688
6770 2.96112 2.97000 2.97571 2.97696 2.97763 2.98602
6771 2.99744 3.00999 3.01658 3.03719 3.04122 3.04462
6772 3.05346 3.06576 3.07105 3.08363 3.08908 3.10449
6773 3.10632 3.11287 3.12199 3.12433 3.13947 3.14380
6774 3.15312 3.16189 3.16600 3.17012 3.17805 3.18664
6775 3.20015 3.20819 3.21577 3.21921 3.22717 3.23766
6776 3.24533 3.24981 3.25149 3.26308 3.27147 3.27671
6777 3.27962 3.28195 3.28573 3.29336 3.29828 3.30812
6778 3.31454 3.31669 3.32312 3.32753 3.33205 3.33542
6779 3.34101 3.34313 3.34634 3.35588 3.36552 3.37134
6780 3.38269 3.38483 3.38878 3.39551 3.40254 3.40667
6781 3.41451 3.42174 3.42417 3.42951 3.43484 3.44483
6782 3.44778 3.45030 3.46112 3.46913 3.47336 3.47549
6783 3.48514 3.49323 3.49598 3.49986 3.50865 3.51188
6784 3.52215 3.52544 3.53432 3.54134 3.54702 3.55451
6785 3.55855 3.56938 3.57609 3.58413 3.58820 3.59598
6786 3.60440 3.61489 3.61895 3.62911 3.63027 3.63447
6787 3.64724 3.65022 3.65583 3.66730 3.67212 3.67713
6788 3.67954 3.68623 3.68806 3.69818 3.70725 3.70978
6789 3.72525 3.73274 3.74996 3.75923 3.77501 3.78111
6790 3.79454 3.79483 3.81638 3.82418 3.84047 3.84349
6791 3.84828 3.86049 3.87157 3.87462 3.88096 3.89433
6792 3.89624 3.92172 3.93003 3.94297 3.95012 3.97262
6793 3.98122 3.99122 4.01045 4.02649 4.03275 4.04766
6794 4.05412 4.05703 4.06763 4.08843 4.09822 4.10247
6795 4.10607 4.13806 4.14435 4.17286 4.18021 4.19270
6796 4.20109 4.20480 4.21331 4.24922 4.25468 4.26198
6797 4.26430 4.27166 4.27247 4.27812 4.28935 4.30379
6798 4.31465 4.31804 4.32999 4.33795 4.34326 4.34993
6799 4.35695 4.37025 4.37267 4.38754 4.39965 4.40686
6800 4.40948 4.41447 4.42062 4.42753 4.43445 4.43745
6801 4.46080 4.47227 4.49240 4.50331 4.51934 4.53779
6802 4.55809 4.56849 4.60396 4.61406 4.61574 4.62424
6803 4.64003 4.66302 4.68929 4.70500 4.70908 4.74357
6804 4.76342 4.76662 4.77399 4.79277 4.80678 4.82550
6805 4.83898 4.85321 4.88708 4.90963 4.91597 4.94154
6806 4.95178 4.96901 4.99163 5.01637 5.01951 5.04112
6807 5.05086 5.06798 5.16160 5.20523 5.21727 5.24691
6808 5.36521 5.41322 5.42594 5.46331 5.47895 5.49761
6809 5.51896 5.53264 5.55125 5.59946 5.65481 5.75736
6810 5.76016 5.81470 5.82705 5.83541 5.86421 5.89829
6811 5.92399 5.94494 6.13369 6.14325 6.17584 6.20623
6812 6.23303 6.25787 6.37031 6.43316 6.63467 6.65535
6813 6.67751 6.69471 6.72466 6.83982 6.84866 6.90769
6814 6.91485 6.92938 6.95753 6.96858 7.02030 7.15149
6815 7.23566 7.25297 7.29449 7.35879 7.37473 7.40628
6816 7.75011 22.36429 22.39671 22.44205 22.53316 22.54160
6817 22.58390 22.60002 22.63345 22.66192 22.70009 22.72722
6818 22.76573 22.77458 22.87723 22.95067 22.99785 23.20022
6819 23.48457 44.19802 44.27421 44.45069
6820 --------------------------------------------------------------
6821
6822 Ground-State Mulliken Net Atomic Charges
6823
6824 Atom Charge (a.u.)
6825 ----------------------------------------
6826 1 Br -0.576911
6827 2 Mg 0.806399
6828 3 O -0.388176
6829 4 C -0.068901
6830 5 H 0.173762
6831 6 H 0.110500
6832 7 C -0.045351
6833 8 H 0.114674
6834 9 H 0.147021
6835 10 C -0.182805
6836 11 H 0.122073
6837 12 H 0.122110
6838 13 C -0.204364
6839 14 H 0.123778
6840 15 H 0.115148
6841 16 O -0.396676
6842 17 C -0.073827
6843 18 H 0.173774
6844 19 H 0.099025
6845 20 C -0.049095
6846 21 H 0.165991
6847 22 H 0.099872
6848 23 C -0.146789
6849 24 H 0.105327
6850 25 H 0.118864
6851 26 C -0.191853
6852 27 H 0.139309
6853 28 H 0.108219
6854 29 C -0.728800
6855 30 H 0.141798
6856 31 C 0.016993
6857 32 H 0.162324
6858 33 C -0.010085
6859 34 H 0.143206
6860 35 C 0.146086
6861 36 C -0.235682
6862 37 H 0.158093
6863 38 C -0.123895
6864 39 H 0.112700
6865 40 C -0.130242
6866 41 H 0.109067
6867 42 C -0.112717
6868 43 H 0.106338
6869 44 C -0.210560
6870 45 H 0.140490
6871 46 O -0.377450
6872 47 C -0.187988
6873 48 H 0.116304
6874 49 H 0.125817
6875 50 H 0.117104
6876 ----------------------------------------
6877 Sum of atomic charges = 0.000000
6878
6879 -----------------------------------------------------------------
6880 Cartesian Multipole Moments
6881 -----------------------------------------------------------------
6882 Charge (ESU x 10^10)
6883 0.0000
6884 Dipole Moment (Debye)
6885 X -6.3506 Y 1.8098 Z 4.6181
6886 Tot 8.0581
6887 Quadrupole Moments (Debye-Ang)
6888 XX -130.3095 XY -9.6004 YY -154.7098
6889 XZ 1.5803 YZ -6.0091 ZZ -155.6243
6890 Octopole Moments (Debye-Ang^2)
6891 XXX -199.2434 XXY -2.6441 XYY -11.6791
6892 YYY -57.1055 XXZ -2.4260 XYZ 21.9737
6893 YYZ 21.1191 XZZ -24.0589 YZZ -27.5476
6894 ZZZ 21.7189
6895 Hexadecapole Moments (Debye-Ang^3)
6896 XXXX -8238.1114 XXXY -71.4296 XXYY -1861.0653
6897 XYYY 113.1146 YYYY -2597.7404 XXXZ -59.8165
6898 XXYZ 39.3726 XYYZ -94.8122 YYYZ -29.4896
6899 XXZZ -1816.4248 XYZZ 10.1789 YYZZ -732.1699
6900 XZZZ -241.3402 YZZZ -71.0447 ZZZZ -1737.1679
6901 -----------------------------------------------------------------
6902 Calculating analytic gradient of the SCF energy
6903 Gradient of SCF Energy
6904 1 2 3 4 5 6
6905 1 0.0003494 0.0018740 -0.0026187 0.0014599 -0.0001070 -0.0000988
6906 2 -0.0000663 0.0000010 0.0013086 0.0006069 -0.0001563 -0.0002279
6907 3 -0.0003151 0.0002048 -0.0003164 0.0008707 -0.0001483 -0.0001411
6908 7 8 9 10 11 12
6909 1 0.0001479 -0.0001738 0.0001306 -0.0001310 -0.0000052 -0.0000900
6910 2 -0.0008596 0.0000212 -0.0000349 0.0001643 -0.0000146 -0.0000122
6911 3 -0.0001287 0.0001437 0.0000661 -0.0002430 0.0000713 0.0000052
6912 13 14 15 16 17 18
6913 1 -0.0001680 0.0000276 -0.0000294 -0.0011494 0.0017269 -0.0001999
6914 2 -0.0000098 -0.0000478 0.0000341 -0.0009162 -0.0005599 0.0004078
6915 3 -0.0000809 -0.0000135 0.0000218 0.0012900 -0.0005324 0.0002060
6916 19 20 21 22 23 24
6917 1 -0.0000202 0.0005736 -0.0001729 -0.0001281 -0.0005180 0.0001071
6918 2 0.0002960 0.0005356 0.0000197 -0.0001386 0.0003884 0.0000738
6919 3 -0.0000622 -0.0002102 -0.0002105 -0.0000313 -0.0001989 -0.0000466
6920 25 26 27 28 29 30
6921 1 0.0000909 -0.0001333 0.0001808 -0.0000346 -0.0046933 0.0007818
6922 2 -0.0001581 -0.0001433 0.0000798 0.0000051 0.0013205 -0.0018683
6923 3 -0.0002848 0.0000104 0.0000352 0.0000013 -0.0044379 0.0012561
6924 31 32 33 34 35 36
6925 1 0.0025364 -0.0009647 -0.0000285 0.0006042 0.0008109 -0.0005210
6926 2 0.0011501 -0.0008679 0.0017957 -0.0006115 -0.0010934 0.0006756
6927 3 0.0019475 0.0001989 -0.0001143 0.0003930 -0.0008752 0.0007803
6928 37 38 39 40 41 42
6929 1 0.0003900 0.0001459 0.0000168 -0.0000383 -0.0000857 0.0008267
6930 2 -0.0005791 -0.0002632 0.0001327 0.0007362 -0.0001940 -0.0009803
6931 3 0.0001243 0.0003169 -0.0000746 0.0002750 -0.0000613 -0.0006631
6932 43 44 45 46 47 48
6933 1 -0.0001692 -0.0015600 0.0003653 -0.0000848 0.0008790 0.0001638
6934 2 0.0001091 0.0003401 -0.0002696 -0.0008825 -0.0004816 0.0003742
6935 3 0.0001216 0.0005253 -0.0001618 0.0007686 -0.0010568 -0.0001310
6936 49 50
6937 1 -0.0006432 0.0003773
6938 2 0.0001739 0.0006867
6939 3 0.0000387 0.0008675
6940 Max gradient component = 4.693E-03
6941 RMS gradient = 8.510E-04
6942 Gradient time: CPU 1803.84 s wall 115.74 s
6943
6944 Step 14 :
6945 Energy is -3702.2778617796
6946 Maximum Tolerance Converged?
6947 Gradient 3.09266674e-03 5.00000000e-05 false
6948 Displacement 6.83711305e-02 1.20000000e-03 false
6949 Energy change 4.05998800e-04 1.00000000e-06 false
6950
6951
6952 OPTIMIZATION CYCLE: 15
6953
6954 Scaling Magnitude of Eigenvalues
6955 Minimum: -25.00000000 Maximum: 25.00000000
6956 144 Hessian Eigenvalues to form next step
6957 0.00102616 0.00452546 0.00499038 0.00557873 0.00630818
6958 0.00682423 0.00793886 0.00982745 0.01061247 0.01214380
6959 0.01314368 0.01497034 0.01800440 0.02017664 0.02062570
6960 0.02151271 0.02176698 0.02240281 0.02284048 0.02307246
6961 0.02313420 0.02327457 0.02346363 0.02456652 0.02680995
6962 0.02720417 0.03032539 0.03284163 0.03317949 0.03588893
6963 0.03757744 0.03929810 0.04244153 0.04664147 0.04818112
6964 0.04943311 0.05063988 0.05180711 0.05217693 0.05313582
6965 0.05533833 0.05645877 0.05667899 0.05809324 0.05856511
6966 0.06106082 0.06229766 0.06282970 0.06395529 0.06397976
6967 0.06861538 0.06954545 0.06989151 0.07003853 0.07074543
6968 0.08752669 0.08773649 0.08861061 0.08921120 0.08995131
6969 0.09090387 0.09725891 0.09885909 0.10027765 0.10402539
6970 0.10621687 0.10819486 0.11416894 0.11465214 0.11896739
6971 0.12752987 0.13011109 0.13396238 0.15621774 0.15930808
6972 0.15996252 0.16000125 0.16006276 0.16078448 0.16229084
6973 0.16379460 0.16583190 0.17926589 0.18692520 0.19228990
6974 0.20251410 0.20463835 0.21282937 0.21975210 0.22038305
6975 0.23112115 0.24069520 0.24999556 0.25385812 0.27171200
6976 0.27867695 0.28093009 0.28315190 0.29208669 0.29773672
6977 0.29868689 0.31594358 0.32117497 0.32592151 0.32611078
6978 0.32749745 0.33155959 0.34281422 0.34315008 0.34387132
6979 0.34455179 0.34694309 0.34752297 0.34757079 0.34839106
6980 0.34904681 0.34944878 0.34970529 0.35000759 0.35021370
6981 0.35031923 0.35061041 0.35133683 0.35657691 0.35684314
6982 0.35693905 0.35702750 0.35856503 0.36457684 0.36716104
6983 0.36871649 0.37339718 0.37561177 0.38002863 0.40434964
6984 0.41079478 0.44017759 0.44227962 0.45825791 0.46642331
6985 0.48665701 0.50122906 0.51623955 0.59485025
6986
6987 Minimum Search taking a RFO step
6988 Searching for Lambda that minimizes along all modes
6989 Value of Lambda -0.00140071
6990 Norm of Stepsize 0.40339508
6991 RMS of Stepsize 0.03361626
6992
6993 Performing Iterative Coordinate Back-Transformation
6994
6995 Starting from Previous Position
6996
6997 iter: 0 rms: 1.1461908280e-01 maxdev: 3.6014999545e-01
6998 iter: 1 rms: 4.1822518380e-03 maxdev: 2.3879416911e-02
6999 iter: 2 rms: 1.2152892132e-05 maxdev: 1.1676452935e-04
7000 iter: 3 rms: 3.5140786157e-10 maxdev: 3.8018630703e-09 Success!
7001
7002 Finished Iterative Coordinate Back-Transformation
7003 ----------------------------------------------------------------
7004 Standard Nuclear Orientation (Angstroms)
7005 I Atom X Y Z
7006 ----------------------------------------------------------------
7007 1 Br -1.1341476340 -1.7429776956 -1.6835849679
7008 2 Mg -1.3760118008 0.2021817506 -0.2128981633
7009 3 O -3.4379414228 0.4687188210 -0.0376460484
7010 4 C -4.4235056813 -0.1992343055 -0.8461989297
7011 5 H -3.8916583426 -0.8113037519 -1.5717336758
7012 6 H -5.0282197611 -0.8448614775 -0.2021182711
7013 7 C -3.9555420624 1.7319848944 0.4284256818
7014 8 H -4.0320638383 1.6950688170 1.5156892237
7015 9 H -3.2329083055 2.4999942671 0.1491426457
7016 10 C -5.2415082569 0.9325462481 -1.4317024799
7017 11 H -6.2235085454 0.6044595967 -1.7681362564
7018 12 H -4.7142729187 1.3733283403 -2.2793987864
7019 13 C -5.3088592291 1.9122296294 -0.2590087752
7020 14 H -5.4676955468 2.9421476171 -0.5729357461
7021 15 H -6.1198971851 1.6365851753 0.4164486819
7022 16 O -0.9980966917 -0.4896813095 1.6948223295
7023 17 C 0.1285734922 -0.0231276966 2.4635616630
7024 18 H 0.4485711311 0.9349755090 2.0594442030
7025 19 H -0.2105203173 0.1101109366 3.4956732507
7026 20 C -1.1053035010 -1.8939328254 1.9804303413
7027 21 H -1.7025981320 -2.3508604238 1.1939810552
7028 22 H -1.6126291414 -2.0038066836 2.9436782173
7029 23 C 1.1658234888 -1.1340541157 2.3472678819
7030 24 H 1.7409364543 -1.2315221070 3.2665428702
7031 25 H 1.8632885139 -0.9192472269 1.5403061426
7032 26 C 0.3348150948 -2.3966203915 2.0277509326
7033 27 H 0.6174950723 -2.8072160456 1.0596250563
7034 28 H 0.4533280568 -3.1766039877 2.7783829464
7035 29 C -0.4308417820 2.0882144609 -0.6217267147
7036 30 H -0.4431374994 2.8099073980 0.1939954092
7037 31 C 0.8802522972 1.5087733808 -0.8941038112
7038 32 H 0.9610984912 0.9443823168 -1.8186859025
7039 33 C 1.9609826688 1.4846808063 -0.0945063686
7040 34 H -0.9011398358 2.5052308424 -1.5144215994
7041 35 C 3.1603575745 0.6613339082 -0.3077102092
7042 36 C 3.1605868116 -0.4343664858 -1.1802698568
7043 37 H 2.2513612820 -0.7153488270 -1.6972173947
7044 38 C 4.2980887439 -1.2003129551 -1.3613497251
7045 39 H 4.2672819006 -2.0432243089 -2.0409631709
7046 40 C 5.4631028853 -0.9117382870 -0.6639268975
7047 41 H 6.3491591992 -1.5183947725 -0.8017564631
7048 42 C 5.4687062390 0.1504732783 0.2260346469
7049 43 H 6.3646411841 0.3803851700 0.7900486785
7050 44 C 4.3327998563 0.9236824162 0.4052319667
7051 45 H 4.3463860060 1.7366830861 1.1183676089
7052 46 O 1.9664594237 2.2359756863 1.0768219003
7053 47 C 2.2367742454 3.6068734977 0.8677985588
7054 48 H 2.3069130968 4.0757910384 1.8496391512
7055 49 H 3.1821300269 3.7432018200 0.3322479632
7056 50 H 1.4365403134 4.0837998485 0.2946409437
7057 ----------------------------------------------------------------
7058 Molecular Point Group C1 NOp = 1
7059 Largest Abelian Subgroup C1 NOp = 1
7060 Nuclear Repulsion Energy = 2671.14222678 hartrees
7061 There are 103 alpha and 103 beta electrons
7062 Applying Cartesian multipole field
7063 Component Value
7064 --------- -----
7065 (2,0,0) 1.00000E-12
7066 (0,2,0) 2.00000E-11
7067 (0,0,2) -3.00000E-11
7068 Nucleus-field energy = 4.1311867137e-09 hartrees
7069 Requested basis set is def2-TZVP
7070 There are 367 shells and 893 basis functions
7071 A cutoff of 1.0D-12 yielded 43601 shell pairs
7072 There are 246473 function pairs ( 308131 Cartesian)
7073 Smallest overlap matrix eigenvalue = 7.22E-06
7074 Guess MOs from SCF MO coefficient file
7075
7076 -----------------------------------------------------------------------
7077 General SCF calculation program by
7078 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
7079 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
7080 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
7081 Bang C. Huynh
7082 -----------------------------------------------------------------------
7083 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
7084 Correlation: 1.0000 wB97X-D
7085 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
7086 Dispersion: Grimme D
7087 A restricted SCF calculation will be
7088 performed using DIIS
7089 SCF converges when DIIS error is below 1.0e-08
7090 ---------------------------------------
7091 Cycle Energy DIIS error
7092 ---------------------------------------
7093 1 -3702.2610894530 3.69e-04
7094 2 -3702.2775294964 6.30e-05
7095 3 -3702.2785685316 1.94e-05
7096 4 -3702.2786200465 1.48e-05
7097 5 -3702.2786434243 3.04e-06
7098 6 -3702.2786445381 9.62e-07
7099 7 -3702.2786446919 3.61e-07
7100 8 -3702.2786447069 1.15e-07
7101 9 -3702.2786447087 3.75e-08
7102 10 -3702.2786447088 1.51e-08
7103 11 -3702.2786447085 4.26e-09 Convergence criterion met
7104 ---------------------------------------
7105 SCF time: CPU 7227.99s wall 466.00s
7106 SCF energy = -3702.27864471
7107 Total energy = -3702.27864471
7108
7109 --------------------------------------------------------------
7110
7111 Orbital Energies (a.u.)
7112 --------------------------------------------------------------
7113
7114 Alpha MOs
7115 -- Occupied --
7116 -483.04705 -62.59635 -56.38540 -56.38488 -56.38484 -46.92421
7117 -19.30767 -19.30157 -19.24646 -10.36017 -10.35432 -10.34575
7118 -10.33938 -10.31262 -10.31237 -10.30888 -10.29825 -10.28835
7119 -10.28487 -10.27875 -10.26856 -10.26772 -10.26519 -10.26496
7120 -10.26374 -10.26364 -10.22693 -8.73755 -6.55275 -6.55099
7121 -6.55090 -3.18388 -2.65767 -2.65711 -2.65704 -2.65560
7122 -2.65559 -1.91568 -1.91530 -1.91263 -1.18706 -1.18058
7123 -1.13454 -0.94340 -0.91848 -0.89332 -0.87432 -0.87295
7124 -0.85542 -0.82952 -0.82429 -0.78594 -0.78332 -0.72693
7125 -0.72360 -0.72072 -0.71542 -0.69839 -0.68479 -0.66811
7126 -0.63367 -0.62635 -0.61901 -0.61761 -0.60140 -0.60040
7127 -0.56554 -0.56185 -0.55157 -0.54220 -0.54091 -0.53700
7128 -0.52563 -0.52422 -0.51498 -0.50969 -0.50011 -0.49634
7129 -0.48439 -0.48259 -0.46657 -0.46288 -0.45727 -0.45480
7130 -0.44690 -0.44552 -0.44272 -0.43824 -0.43117 -0.41666
7131 -0.41352 -0.41105 -0.39609 -0.39445 -0.38945 -0.37721
7132 -0.35202 -0.34262 -0.32576 -0.32399 -0.31976 -0.31363
7133 -0.23424
7134 -- Virtual --
7135 0.05248 0.07184 0.07711 0.09783 0.10646 0.11542
7136 0.12191 0.12595 0.13353 0.13766 0.13959 0.14544
7137 0.15048 0.15134 0.15281 0.15746 0.16110 0.16885
7138 0.17215 0.17642 0.17835 0.18103 0.18641 0.18796
7139 0.19063 0.19113 0.19736 0.20142 0.20443 0.20591
7140 0.21218 0.21309 0.21660 0.22178 0.22617 0.22839
7141 0.23489 0.23991 0.24618 0.25032 0.25210 0.25895
7142 0.26313 0.26438 0.27365 0.27572 0.27872 0.28166
7143 0.29032 0.29693 0.30001 0.30178 0.30423 0.30881
7144 0.31223 0.31401 0.32035 0.32416 0.32458 0.33226
7145 0.33530 0.33945 0.34474 0.35222 0.35423 0.35944
7146 0.36085 0.36620 0.36710 0.37282 0.38213 0.38772
7147 0.38811 0.39485 0.40121 0.40462 0.40800 0.41079
7148 0.41293 0.42171 0.42880 0.43029 0.43124 0.43738
7149 0.44224 0.44679 0.44961 0.45197 0.45769 0.45910
7150 0.46008 0.46666 0.46835 0.47430 0.47521 0.47742
7151 0.48140 0.48553 0.48980 0.49178 0.49265 0.49581
7152 0.49708 0.49805 0.50008 0.50338 0.50607 0.51198
7153 0.51561 0.51694 0.51847 0.52248 0.52550 0.53203
7154 0.53329 0.53599 0.53944 0.54323 0.54577 0.54893
7155 0.55222 0.55565 0.55801 0.56189 0.56578 0.57059
7156 0.57251 0.57623 0.58036 0.58280 0.58401 0.58913
7157 0.59674 0.59962 0.60468 0.60963 0.61647 0.62223
7158 0.62923 0.63411 0.63859 0.64799 0.65216 0.66345
7159 0.66672 0.67001 0.67859 0.67957 0.69401 0.69603
7160 0.69751 0.70292 0.71187 0.71768 0.72912 0.73306
7161 0.74520 0.75063 0.75330 0.75707 0.76053 0.76856
7162 0.77329 0.78166 0.78389 0.78917 0.79397 0.80596
7163 0.80909 0.81117 0.82135 0.82475 0.83297 0.83586
7164 0.83892 0.84488 0.85159 0.85603 0.86703 0.87634
7165 0.87828 0.88388 0.89033 0.89519 0.90024 0.91080
7166 0.91855 0.92044 0.92756 0.93318 0.93767 0.94320
7167 0.94756 0.95282 0.95770 0.95942 0.96626 0.97335
7168 0.97473 0.97884 0.98260 0.98481 1.00340 1.00551
7169 1.01727 1.02424 1.02677 1.03410 1.03726 1.04044
7170 1.04698 1.05335 1.06323 1.07119 1.08001 1.08608
7171 1.09326 1.09605 1.10593 1.11017 1.11639 1.12081
7172 1.13237 1.13456 1.14192 1.14968 1.15407 1.15908
7173 1.16532 1.17183 1.17358 1.18286 1.18811 1.19643
7174 1.20548 1.21365 1.22095 1.22297 1.22609 1.23858
7175 1.24964 1.25114 1.25836 1.26325 1.26940 1.27516
7176 1.28903 1.29686 1.29858 1.30504 1.31607 1.32237
7177 1.32675 1.32904 1.34046 1.34452 1.35655 1.36243
7178 1.36811 1.37297 1.38587 1.39987 1.41247 1.41717
7179 1.42321 1.43084 1.44184 1.44819 1.46597 1.48161
7180 1.48662 1.49555 1.52535 1.53070 1.54719 1.54848
7181 1.55728 1.56274 1.56729 1.57358 1.57930 1.58377
7182 1.58830 1.59431 1.59881 1.60675 1.60994 1.61309
7183 1.61793 1.62436 1.62781 1.63445 1.63897 1.64630
7184 1.64710 1.65137 1.65469 1.65637 1.66155 1.66983
7185 1.67258 1.67990 1.68318 1.68891 1.69566 1.70183
7186 1.70401 1.70810 1.71190 1.71616 1.72442 1.72812
7187 1.73534 1.74280 1.74825 1.75678 1.75924 1.76538
7188 1.77598 1.77977 1.78231 1.79385 1.79690 1.80005
7189 1.81464 1.81521 1.82168 1.82560 1.82854 1.83157
7190 1.83729 1.84301 1.84423 1.84869 1.85491 1.85878
7191 1.86671 1.87273 1.87539 1.88463 1.89357 1.89660
7192 1.90024 1.90706 1.91066 1.91892 1.92260 1.93793
7193 1.93877 1.94453 1.95164 1.96067 1.97190 1.98184
7194 1.98835 1.99425 2.00169 2.01286 2.01891 2.02827
7195 2.03449 2.04446 2.05725 2.05885 2.06045 2.06741
7196 2.07813 2.08274 2.09124 2.10686 2.11164 2.11967
7197 2.12219 2.12976 2.13536 2.13778 2.15114 2.15807
7198 2.16434 2.16814 2.17815 2.19182 2.19758 2.20407
7199 2.22112 2.22407 2.23430 2.24015 2.25207 2.25978
7200 2.26193 2.26812 2.28102 2.28191 2.30041 2.31165
7201 2.31512 2.32083 2.33140 2.34224 2.34471 2.34939
7202 2.36771 2.37440 2.37661 2.38506 2.39089 2.40888
7203 2.41469 2.42304 2.43606 2.44383 2.44894 2.46575
7204 2.47395 2.47853 2.48405 2.48921 2.49194 2.50064
7205 2.50578 2.51722 2.52103 2.52465 2.53466 2.54595
7206 2.55074 2.55791 2.57026 2.57555 2.58034 2.58618
7207 2.59089 2.59718 2.60890 2.61831 2.62956 2.63610
7208 2.63974 2.64207 2.64886 2.65456 2.65840 2.67032
7209 2.67595 2.68635 2.68912 2.69033 2.69668 2.69967
7210 2.70338 2.71364 2.71901 2.72095 2.72861 2.73589
7211 2.74308 2.74692 2.75226 2.76040 2.77269 2.77809
7212 2.78189 2.78758 2.78915 2.79396 2.80036 2.80210
7213 2.80847 2.81287 2.81526 2.82446 2.83021 2.83973
7214 2.84561 2.85147 2.85805 2.86084 2.86751 2.87347
7215 2.87653 2.88480 2.89145 2.89655 2.91001 2.91434
7216 2.92421 2.92874 2.93578 2.94563 2.94788 2.95567
7217 2.95869 2.96816 2.97405 2.97688 2.98016 2.98772
7218 2.99738 3.00824 3.01562 3.03795 3.03930 3.04349
7219 3.05153 3.06513 3.06998 3.08459 3.08725 3.10348
7220 3.10686 3.11149 3.12277 3.12727 3.13763 3.14083
7221 3.15531 3.16388 3.17015 3.17335 3.17762 3.18394
7222 3.19997 3.20429 3.21469 3.22274 3.23096 3.24032
7223 3.24429 3.25048 3.25386 3.26305 3.27168 3.27632
7224 3.27945 3.28298 3.29159 3.29308 3.30181 3.30785
7225 3.31288 3.31458 3.32261 3.33033 3.33078 3.33688
7226 3.34114 3.34345 3.34811 3.35236 3.36162 3.36551
7227 3.37478 3.38026 3.38893 3.39696 3.40320 3.40739
7228 3.41253 3.42242 3.42521 3.42652 3.43466 3.44451
7229 3.44849 3.45060 3.45621 3.46554 3.46760 3.47353
7230 3.48266 3.48636 3.49427 3.49910 3.50820 3.51183
7231 3.51860 3.52204 3.53602 3.54039 3.54511 3.55183
7232 3.55642 3.57007 3.57381 3.58597 3.58995 3.59627
7233 3.60114 3.60787 3.62022 3.63003 3.63205 3.63658
7234 3.64703 3.65270 3.65615 3.66582 3.66910 3.67282
7235 3.67903 3.68740 3.69123 3.69782 3.69881 3.70497
7236 3.72552 3.73167 3.75269 3.76242 3.77223 3.78144
7237 3.79371 3.79731 3.81603 3.82469 3.83872 3.84535
7238 3.84912 3.86037 3.86706 3.87366 3.88331 3.89470
7239 3.89635 3.92089 3.92976 3.94385 3.94989 3.97518
7240 3.98308 3.98967 4.00974 4.02519 4.03145 4.05022
7241 4.05513 4.05991 4.06782 4.08453 4.09596 4.10501
7242 4.10752 4.13820 4.14233 4.17274 4.18017 4.19194
7243 4.20062 4.20401 4.21059 4.24925 4.25385 4.26064
7244 4.26465 4.26898 4.26962 4.27852 4.28551 4.30279
7245 4.31473 4.32070 4.32984 4.33724 4.34296 4.34937
7246 4.35920 4.36959 4.37191 4.38526 4.40098 4.40451
7247 4.41088 4.41256 4.42467 4.42724 4.43744 4.43913
7248 4.45978 4.46886 4.49080 4.49793 4.52794 4.53436
7249 4.56384 4.57095 4.60181 4.61198 4.61493 4.62676
7250 4.64285 4.66541 4.69066 4.70411 4.71365 4.74108
7251 4.76199 4.76788 4.77401 4.79638 4.80597 4.82106
7252 4.83716 4.85074 4.88427 4.91004 4.91378 4.95048
7253 4.95243 4.96506 4.99182 5.01686 5.01932 5.03663
7254 5.05361 5.06526 5.16281 5.20206 5.21625 5.24827
7255 5.36477 5.41112 5.42436 5.46053 5.48061 5.50213
7256 5.51807 5.53633 5.54923 5.59830 5.65555 5.75797
7257 5.76042 5.81265 5.82736 5.83371 5.86718 5.89758
7258 5.91963 5.94416 6.12845 6.14562 6.17246 6.20731
7259 6.22738 6.26229 6.37271 6.43038 6.63429 6.65631
7260 6.67829 6.69732 6.72588 6.83731 6.85548 6.90473
7261 6.91255 6.92700 6.96337 6.97071 7.02209 7.15394
7262 7.23394 7.25291 7.29390 7.36625 7.37622 7.40809
7263 7.74761 22.34595 22.39426 22.43786 22.53125 22.54849
7264 22.58415 22.60052 22.62529 22.66098 22.69676 22.72276
7265 22.76022 22.77136 22.87107 22.94507 22.99764 23.20391
7266 23.48605 44.19557 44.27296 44.44836
7267 --------------------------------------------------------------
7268
7269 Ground-State Mulliken Net Atomic Charges
7270
7271 Atom Charge (a.u.)
7272 ----------------------------------------
7273 1 Br -0.577235
7274 2 Mg 0.815389
7275 3 O -0.386805
7276 4 C -0.067497
7277 5 H 0.174233
7278 6 H 0.110227
7279 7 C -0.046082
7280 8 H 0.114785
7281 9 H 0.148326
7282 10 C -0.183465
7283 11 H 0.122161
7284 12 H 0.122174
7285 13 C -0.203644
7286 14 H 0.124013
7287 15 H 0.115063
7288 16 O -0.395655
7289 17 C -0.073384
7290 18 H 0.172580
7291 19 H 0.098000
7292 20 C -0.053708
7293 21 H 0.167083
7294 22 H 0.099797
7295 23 C -0.163066
7296 24 H 0.104251
7297 25 H 0.131158
7298 26 C -0.186781
7299 27 H 0.138469
7300 28 H 0.108244
7301 29 C -0.743972
7302 30 H 0.144410
7303 31 C 0.020884
7304 32 H 0.158845
7305 33 C 0.016572
7306 34 H 0.142908
7307 35 C 0.135711
7308 36 C -0.236151
7309 37 H 0.154309
7310 38 C -0.126054
7311 39 H 0.111849
7312 40 C -0.126328
7313 41 H 0.108688
7314 42 C -0.118184
7315 43 H 0.105835
7316 44 C -0.210005
7317 45 H 0.140957
7318 46 O -0.380459
7319 47 C -0.186071
7320 48 H 0.114667
7321 49 H 0.122143
7322 50 H 0.120816
7323 ----------------------------------------
7324 Sum of atomic charges = 0.000000
7325
7326 -----------------------------------------------------------------
7327 Cartesian Multipole Moments
7328 -----------------------------------------------------------------
7329 Charge (ESU x 10^10)
7330 0.0000
7331 Dipole Moment (Debye)
7332 X -6.4790 Y 1.8745 Z 4.6466
7333 Tot 8.1903
7334 Quadrupole Moments (Debye-Ang)
7335 XX -130.7853 XY -9.7554 YY -154.8733
7336 XZ 1.5660 YZ -5.8357 ZZ -154.8367
7337 Octopole Moments (Debye-Ang^2)
7338 XXX -200.9821 XXY -2.9780 XYY -14.4721
7339 YYY -57.0513 XXZ -2.7836 XYZ 23.5868
7340 YYZ 22.4723 XZZ -23.3135 YZZ -27.6734
7341 ZZZ 24.9923
7342 Hexadecapole Moments (Debye-Ang^3)
7343 XXXX -8314.5122 XXXY -76.6931 XXYY -1872.8324
7344 XYYY 107.5693 YYYY -2546.6033 XXXZ -30.4701
7345 XXYZ 42.3017 XYYZ -81.9319 YYYZ -31.5937
7346 XXZZ -1841.6842 XYZZ 6.0385 YYZZ -730.5921
7347 XZZZ -208.5705 YZZZ -70.5634 ZZZZ -1806.6034
7348 -----------------------------------------------------------------
7349 Calculating analytic gradient of the SCF energy
7350 Gradient of SCF Energy
7351 1 2 3 4 5 6
7352 1 0.0001357 0.0010403 -0.0014579 0.0006350 -0.0000370 -0.0000611
7353 2 0.0000357 -0.0002735 0.0011127 -0.0001396 -0.0000807 -0.0000940
7354 3 -0.0001434 -0.0004974 0.0001907 -0.0001219 -0.0000278 -0.0000870
7355 7 8 9 10 11 12
7356 1 -0.0000067 -0.0000388 -0.0000838 -0.0000025 0.0000183 -0.0000390
7357 2 -0.0003543 0.0000119 0.0000940 0.0000400 -0.0000552 -0.0000099
7358 3 0.0001077 0.0000271 0.0001140 -0.0000337 0.0000233 -0.0000578
7359 13 14 15 16 17 18
7360 1 -0.0000024 0.0000714 0.0000160 -0.0007512 0.0008649 -0.0000409
7361 2 -0.0000746 -0.0000031 0.0000384 0.0001237 -0.0006573 0.0003085
7362 3 -0.0000095 0.0000029 0.0000084 0.0011014 -0.0005742 0.0001969
7363 19 20 21 22 23 24
7364 1 -0.0000643 0.0001259 0.0000590 -0.0000530 -0.0002992 0.0001384
7365 2 0.0000075 0.0004320 -0.0000124 -0.0001404 0.0002201 -0.0000289
7366 3 0.0000244 -0.0003690 -0.0000452 -0.0000405 0.0002853 -0.0000507
7367 25 26 27 28 29 30
7368 1 -0.0003227 0.0000662 0.0000802 0.0000333 -0.0000712 0.0002618
7369 2 -0.0003426 -0.0001225 -0.0001594 0.0001339 0.0001145 -0.0002491
7370 3 0.0002658 -0.0000825 0.0000398 0.0000966 -0.0002676 0.0000726
7371 31 32 33 34 35 36
7372 1 0.0013235 -0.0005405 -0.0005232 0.0001002 0.0007329 -0.0001349
7373 2 0.0003904 -0.0002920 0.0007087 -0.0002980 -0.0001096 0.0001227
7374 3 0.0002932 0.0000617 -0.0000821 0.0002117 -0.0006421 -0.0000580
7375 37 38 39 40 41 42
7376 1 -0.0000053 0.0004028 0.0000033 -0.0003138 0.0000021 -0.0001187
7377 2 -0.0001973 -0.0001057 -0.0000167 -0.0001183 -0.0000697 0.0001919
7378 3 0.0001768 0.0001074 -0.0000165 -0.0001927 -0.0000121 0.0001398
7379 43 44 45 46 47 48
7380 1 -0.0000298 -0.0002588 -0.0000199 -0.0012526 0.0005502 0.0000104
7381 2 0.0000067 0.0000011 -0.0000046 0.0005787 -0.0001624 0.0001005
7382 3 0.0000014 -0.0002638 0.0000640 -0.0001863 0.0000688 -0.0000083
7383 49 50
7384 1 0.0000879 -0.0002302
7385 2 -0.0000746 -0.0005272
7386 3 -0.0002953 0.0004842
7387 Max gradient component = 1.458E-03
7388 RMS gradient = 3.467E-04
7389 Gradient time: CPU 1784.93 s wall 114.49 s
7390
7391 Step 15 :
7392 Energy is -3702.2786447085
7393 Maximum Tolerance Converged?
7394 Gradient 1.65390116e-03 5.00000000e-05 false
7395 Displacement 1.05261415e-01 1.20000000e-03 false
7396 Energy change 7.82928922e-04 1.00000000e-06 false
7397
7398
7399 OPTIMIZATION CYCLE: 16
7400
7401 Scaling Magnitude of Eigenvalues
7402 Minimum: -25.00000000 Maximum: 25.00000000
7403 144 Hessian Eigenvalues to form next step
7404 0.00094483 0.00466964 0.00499887 0.00579820 0.00630403
7405 0.00679448 0.00827946 0.00982001 0.01080350 0.01167903
7406 0.01297257 0.01498066 0.01789939 0.02020537 0.02062463
7407 0.02151127 0.02182196 0.02240252 0.02271051 0.02301339
7408 0.02310982 0.02326202 0.02338600 0.02439173 0.02681710
7409 0.02719280 0.02964382 0.03283284 0.03328160 0.03589765
7410 0.03730775 0.03939442 0.04246450 0.04673646 0.04818292
7411 0.05042168 0.05062440 0.05183514 0.05215557 0.05313628
7412 0.05523957 0.05647936 0.05673405 0.05809358 0.05856023
7413 0.06109393 0.06229750 0.06283846 0.06394239 0.06403411
7414 0.06861561 0.06954336 0.06968699 0.07000042 0.07078589
7415 0.08747182 0.08773614 0.08861979 0.08921557 0.08995930
7416 0.09089971 0.09730758 0.09852306 0.09994526 0.10390411
7417 0.10619952 0.10827592 0.11414473 0.11465519 0.11764148
7418 0.12731527 0.13008473 0.13270357 0.15626827 0.15989163
7419 0.15999263 0.16004992 0.16012284 0.16091252 0.16263790
7420 0.16380530 0.16566744 0.17871235 0.18692025 0.19046898
7421 0.20248866 0.20555445 0.21259153 0.21976389 0.22041044
7422 0.23458845 0.24562038 0.24996607 0.25527979 0.27202282
7423 0.27891763 0.28085667 0.28315212 0.29717841 0.29802291
7424 0.29884623 0.31527996 0.32134129 0.32591609 0.32605515
7425 0.32748837 0.33110512 0.34287948 0.34314616 0.34385937
7426 0.34455207 0.34694402 0.34752760 0.34756282 0.34839330
7427 0.34905039 0.34944863 0.34970543 0.35000797 0.35020843
7428 0.35032224 0.35059450 0.35228631 0.35679477 0.35687128
7429 0.35698275 0.35703848 0.35876069 0.36450699 0.36683554
7430 0.36852388 0.37345009 0.37548008 0.38005701 0.40434964
7431 0.41105430 0.44034891 0.44211425 0.45798883 0.46696888
7432 0.48643204 0.50234836 0.51815126 0.60062863
7433
7434 Minimum Search taking a RFO step
7435 Searching for Lambda that minimizes along all modes
7436 Value of Lambda -0.00043832
7437 Norm of Stepsize 0.45686944
7438 RMS of Stepsize 0.03807245
7439
7440 Performing Iterative Coordinate Back-Transformation
7441
7442 Starting from Previous Position
7443
7444 iter: 0 rms: 9.6370158574e-02 maxdev: 3.4725532088e-01
7445 iter: 1 rms: 6.0916888827e-03 maxdev: 4.0137497372e-02
7446 iter: 2 rms: 4.1920979647e-05 maxdev: 3.7448527163e-04
7447 iter: 3 rms: 3.6904011608e-09 maxdev: 3.1504228371e-08 Success!
7448
7449 Finished Iterative Coordinate Back-Transformation
7450 ----------------------------------------------------------------
7451 Standard Nuclear Orientation (Angstroms)
7452 I Atom X Y Z
7453 ----------------------------------------------------------------
7454 1 Br -1.1544175299 -1.7181905279 -1.7030774665
7455 2 Mg -1.3878784115 0.2110809546 -0.2094397638
7456 3 O -3.4450514005 0.4990291439 -0.0446028250
7457 4 C -4.4450555610 -0.2087832830 -0.8004616077
7458 5 H -3.9255686866 -0.8433877430 -1.5153386362
7459 6 H -5.0264689253 -0.8334427883 -0.1155349812
7460 7 C -3.9619536465 1.7765489108 0.3811939927
7461 8 H -4.0095387170 1.7853227632 1.4707480043
7462 9 H -3.2527855082 2.5366539398 0.0508474502
7463 10 C -5.2887674559 0.8913793325 -1.4091461351
7464 11 H -6.2762531478 0.5418929199 -1.7056581576
7465 12 H -4.7881826630 1.3014569829 -2.2877494931
7466 13 C -5.3346974465 1.9173743188 -0.2761264014
7467 14 H -5.5117385896 2.9321033295 -0.6276338862
7468 15 H -6.1250198481 1.6628715629 0.4314284466
7469 16 O -0.9917028670 -0.5034582886 1.6831311120
7470 17 C 0.1068843283 -0.0027865252 2.4704783858
7471 18 H 0.4003205185 0.9660990245 2.0726777435
7472 19 H -0.2509759020 0.1151081439 3.4979331002
7473 20 C -1.0482238968 -1.9135714075 1.9523457581
7474 21 H -1.6308671447 -2.3828643704 1.1622054743
7475 22 H -1.5467242982 -2.0536787121 2.9164139262
7476 23 C 1.1860299835 -1.0761334334 2.3637909308
7477 24 H 1.7291590313 -1.1770819024 3.3019701619
7478 25 H 1.9053817240 -0.8179974433 1.5891524113
7479 26 C 0.4099759055 -2.3580502724 1.9862321335
7480 27 H 0.7111153622 -2.7120754263 1.0013800861
7481 28 H 0.5592407495 -3.1660288952 2.7008890807
7482 29 C -0.4344824433 2.1003359365 -0.6042857487
7483 30 H -0.4403093184 2.8157352260 0.2173024343
7484 31 C 0.8694824590 1.5087138245 -0.8847585199
7485 32 H 0.9409544940 0.9490460685 -1.8125818226
7486 33 C 1.9532777938 1.4727462751 -0.0872166120
7487 34 H -0.9045871001 2.5265017168 -1.4934332844
7488 35 C 3.1483622304 0.6437492961 -0.3003656521
7489 36 C 3.1626480210 -0.4153596191 -1.2175269007
7490 37 H 2.2673336798 -0.6632389728 -1.7737124712
7491 38 C 4.2966746174 -1.1860052345 -1.3986001887
7492 39 H 4.2762279041 -1.9991739538 -2.1138721337
7493 40 C 5.4449900563 -0.9405610184 -0.6576487995
7494 41 H 6.3284981512 -1.5505980542 -0.7964417450
7495 42 C 5.4362624562 0.0833465624 0.2757394639
7496 43 H 6.3183218853 0.2792656860 0.8735043261
7497 44 C 4.3038674703 0.8620246869 0.4552118831
7498 45 H 4.3067277051 1.6434983381 1.2027782340
7499 46 O 1.9596894887 2.2226790479 1.0857986829
7500 47 C 2.2679278677 3.5844220889 0.8687445550
7501 48 H 2.1471271106 4.0936647132 1.8246930785
7502 49 H 3.3012566933 3.7031977121 0.5244874754
7503 50 H 1.5979589401 4.0319042433 0.1281346379
7504 ----------------------------------------------------------------
7505 Molecular Point Group C1 NOp = 1
7506 Largest Abelian Subgroup C1 NOp = 1
7507 Nuclear Repulsion Energy = 2672.14720481 hartrees
7508 There are 103 alpha and 103 beta electrons
7509 Applying Cartesian multipole field
7510 Component Value
7511 --------- -----
7512 (2,0,0) 1.00000E-12
7513 (0,2,0) 2.00000E-11
7514 (0,0,2) -3.00000E-11
7515 Nucleus-field energy = 3.5103660390e-09 hartrees
7516 Requested basis set is def2-TZVP
7517 There are 367 shells and 893 basis functions
7518 A cutoff of 1.0D-12 yielded 43642 shell pairs
7519 There are 246776 function pairs ( 308526 Cartesian)
7520 Smallest overlap matrix eigenvalue = 7.18E-06
7521 Guess MOs from SCF MO coefficient file
7522
7523 -----------------------------------------------------------------------
7524 General SCF calculation program by
7525 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
7526 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
7527 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
7528 Bang C. Huynh
7529 -----------------------------------------------------------------------
7530 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
7531 Correlation: 1.0000 wB97X-D
7532 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
7533 Dispersion: Grimme D
7534 A restricted SCF calculation will be
7535 performed using DIIS
7536 SCF converges when DIIS error is below 1.0e-08
7537 ---------------------------------------
7538 Cycle Energy DIIS error
7539 ---------------------------------------
7540 1 -3702.2594758717 3.70e-04
7541 2 -3702.2775699840 6.54e-05
7542 3 -3702.2787225681 1.50e-05
7543 4 -3702.2787642180 1.36e-05
7544 5 -3702.2787812215 2.10e-06
7545 6 -3702.2787818419 9.34e-07
7546 7 -3702.2787819528 2.70e-07
7547 8 -3702.2787819622 9.84e-08
7548 9 -3702.2787819635 3.82e-08
7549 10 -3702.2787819637 1.31e-08
7550 11 -3702.2787819638 5.03e-09 Convergence criterion met
7551 ---------------------------------------
7552 SCF time: CPU 7209.85s wall 464.00s
7553 SCF energy = -3702.27878196
7554 Total energy = -3702.27878196
7555
7556 --------------------------------------------------------------
7557
7558 Orbital Energies (a.u.)
7559 --------------------------------------------------------------
7560
7561 Alpha MOs
7562 -- Occupied --
7563 -483.04689 -62.59620 -56.38525 -56.38472 -56.38469 -46.92447
7564 -19.30773 -19.30154 -19.24654 -10.36004 -10.35434 -10.34534
7565 -10.33937 -10.31235 -10.31234 -10.30886 -10.29847 -10.28787
7566 -10.28437 -10.27919 -10.26862 -10.26779 -10.26580 -10.26487
7567 -10.26384 -10.26370 -10.22724 -8.73741 -6.55261 -6.55084
7568 -6.55076 -3.18411 -2.65752 -2.65696 -2.65690 -2.65546
7569 -2.65545 -1.91587 -1.91553 -1.91289 -1.18703 -1.18072
7570 -1.13470 -0.94336 -0.91860 -0.89280 -0.87414 -0.87286
7571 -0.85525 -0.82960 -0.82443 -0.78574 -0.78279 -0.72699
7572 -0.72356 -0.72072 -0.71527 -0.69799 -0.68485 -0.66816
7573 -0.63351 -0.62639 -0.61909 -0.61749 -0.60176 -0.60024
7574 -0.56536 -0.56194 -0.55131 -0.54233 -0.54089 -0.53685
7575 -0.52547 -0.52381 -0.51514 -0.50962 -0.49972 -0.49641
7576 -0.48478 -0.48217 -0.46648 -0.46285 -0.45696 -0.45489
7577 -0.44696 -0.44555 -0.44260 -0.43798 -0.43144 -0.41673
7578 -0.41328 -0.41109 -0.39588 -0.39438 -0.38932 -0.37747
7579 -0.35205 -0.34268 -0.32574 -0.32387 -0.31982 -0.31370
7580 -0.23380
7581 -- Virtual --
7582 0.05178 0.07187 0.07700 0.09791 0.10679 0.11564
7583 0.12188 0.12610 0.13383 0.13775 0.13953 0.14501
7584 0.15050 0.15156 0.15310 0.15727 0.16007 0.16917
7585 0.17250 0.17637 0.17795 0.18162 0.18673 0.18733
7586 0.18989 0.19142 0.19976 0.20162 0.20509 0.20682
7587 0.21065 0.21301 0.21691 0.22203 0.22672 0.22768
7588 0.23497 0.23921 0.24829 0.24958 0.25259 0.25934
7589 0.26271 0.26522 0.27433 0.27486 0.27880 0.28217
7590 0.29007 0.29570 0.30035 0.30070 0.30278 0.30882
7591 0.30999 0.31591 0.32303 0.32387 0.32468 0.33086
7592 0.33589 0.34000 0.34245 0.35054 0.35587 0.35689
7593 0.36448 0.36614 0.36885 0.37239 0.38487 0.38718
7594 0.39075 0.39478 0.39940 0.40213 0.40763 0.41005
7595 0.41187 0.42447 0.42587 0.43020 0.43507 0.43660
7596 0.44347 0.44727 0.44979 0.45293 0.45816 0.45903
7597 0.46262 0.46648 0.46765 0.47519 0.47669 0.47711
7598 0.48112 0.48492 0.49062 0.49131 0.49434 0.49686
7599 0.49722 0.49840 0.49984 0.50335 0.50684 0.51157
7600 0.51453 0.51710 0.51821 0.52130 0.52590 0.53032
7601 0.53265 0.53495 0.53916 0.54376 0.54675 0.54847
7602 0.55259 0.55788 0.55971 0.56313 0.56664 0.57143
7603 0.57459 0.57720 0.58033 0.58280 0.58505 0.59102
7604 0.59647 0.59875 0.60152 0.60857 0.61942 0.62202
7605 0.62726 0.63110 0.63947 0.64899 0.65409 0.65868
7606 0.66424 0.66877 0.67474 0.68080 0.69311 0.69777
7607 0.69952 0.70341 0.71054 0.72051 0.73329 0.73585
7608 0.74483 0.75131 0.75344 0.75639 0.75864 0.76909
7609 0.77248 0.77827 0.78118 0.78926 0.79657 0.80760
7610 0.80901 0.81349 0.82008 0.82222 0.83108 0.83881
7611 0.84235 0.84757 0.85142 0.85395 0.86980 0.87382
7612 0.87951 0.88285 0.89170 0.89906 0.90332 0.90916
7613 0.91661 0.91974 0.92936 0.93262 0.93851 0.94105
7614 0.94442 0.95025 0.95421 0.95772 0.97008 0.97174
7615 0.97381 0.97761 0.98392 0.98769 0.99927 1.00629
7616 1.01555 1.02167 1.02862 1.03355 1.03619 1.04139
7617 1.04628 1.05204 1.06520 1.07252 1.08057 1.08938
7618 1.09453 1.09903 1.10758 1.11231 1.11755 1.12818
7619 1.13114 1.13733 1.14706 1.15173 1.15438 1.16110
7620 1.16486 1.17211 1.17759 1.18215 1.18844 1.19900
7621 1.20905 1.21609 1.21747 1.22351 1.22555 1.24230
7622 1.24814 1.25058 1.25546 1.26162 1.27010 1.27409
7623 1.28840 1.29515 1.29972 1.30579 1.31739 1.32150
7624 1.32555 1.33180 1.34156 1.34669 1.35428 1.36493
7625 1.36948 1.37344 1.38507 1.39652 1.41105 1.41453
7626 1.42957 1.43465 1.44001 1.45138 1.47059 1.47975
7627 1.48843 1.49836 1.52429 1.53110 1.54585 1.54958
7628 1.55394 1.56099 1.56584 1.57361 1.57796 1.58381
7629 1.58640 1.59400 1.60069 1.60563 1.60958 1.61247
7630 1.61955 1.62401 1.62953 1.63531 1.63825 1.64610
7631 1.64900 1.65059 1.65369 1.65938 1.66399 1.66893
7632 1.67524 1.67822 1.68443 1.69031 1.69625 1.70138
7633 1.70301 1.70725 1.71010 1.71834 1.72340 1.72807
7634 1.73458 1.74367 1.74778 1.75259 1.75804 1.76689
7635 1.77659 1.77774 1.78179 1.79262 1.79513 1.80005
7636 1.81317 1.81448 1.82186 1.82622 1.82936 1.83213
7637 1.83728 1.84245 1.84422 1.84938 1.85285 1.85648
7638 1.86668 1.87174 1.87416 1.88342 1.89108 1.89606
7639 1.90327 1.90769 1.91349 1.92026 1.92304 1.93687
7640 1.93898 1.94410 1.95535 1.96123 1.97007 1.98083
7641 1.99000 1.99686 2.00230 2.01407 2.02016 2.02996
7642 2.03501 2.04639 2.05285 2.05765 2.06384 2.06805
7643 2.08334 2.08503 2.09109 2.10309 2.11135 2.12112
7644 2.12260 2.13152 2.13321 2.13504 2.14827 2.16018
7645 2.16344 2.16773 2.17749 2.18794 2.20008 2.20444
7646 2.21787 2.22287 2.23254 2.23898 2.25483 2.25991
7647 2.26202 2.27129 2.28186 2.28791 2.29867 2.31014
7648 2.31441 2.31961 2.33175 2.34115 2.34328 2.34860
7649 2.36257 2.37330 2.37969 2.38648 2.38902 2.41057
7650 2.41841 2.42577 2.43526 2.44346 2.44934 2.46020
7651 2.47585 2.47941 2.48665 2.48910 2.49107 2.49831
7652 2.50701 2.51726 2.52159 2.52874 2.53839 2.54927
7653 2.55238 2.56347 2.56911 2.57153 2.57862 2.58530
7654 2.59518 2.59825 2.60888 2.62404 2.63013 2.63754
7655 2.64253 2.64634 2.64846 2.65187 2.65974 2.67262
7656 2.67547 2.68497 2.68645 2.69120 2.69561 2.70020
7657 2.70424 2.71501 2.72027 2.72282 2.72869 2.73909
7658 2.74392 2.74543 2.75337 2.76468 2.76836 2.78094
7659 2.78223 2.78553 2.78847 2.79468 2.80379 2.80490
7660 2.81074 2.81319 2.81861 2.82598 2.82888 2.83696
7661 2.84293 2.84903 2.85596 2.86320 2.86787 2.87498
7662 2.87768 2.88541 2.89203 2.89713 2.91166 2.91468
7663 2.92378 2.92515 2.93516 2.94649 2.95092 2.95393
7664 2.95537 2.96901 2.97405 2.97938 2.98320 2.98954
7665 2.99788 3.00781 3.01557 3.03825 3.04112 3.04495
7666 3.05042 3.06442 3.06981 3.08705 3.08863 3.10340
7667 3.10703 3.11266 3.12263 3.13041 3.13753 3.14200
7668 3.15747 3.16739 3.17300 3.17519 3.17728 3.18668
7669 3.20143 3.20342 3.21307 3.22323 3.23311 3.24115
7670 3.24425 3.24959 3.25566 3.26296 3.27045 3.27680
7671 3.28000 3.28545 3.28996 3.29493 3.30445 3.30655
7672 3.30911 3.31288 3.31886 3.32329 3.33226 3.34163
7673 3.34333 3.34656 3.35165 3.35536 3.35638 3.36344
7674 3.37580 3.38187 3.39043 3.39737 3.40820 3.40914
7675 3.41214 3.42100 3.42474 3.43017 3.43655 3.44348
7676 3.44747 3.45193 3.45367 3.46538 3.46731 3.47370
7677 3.48334 3.48517 3.49311 3.50389 3.50741 3.51608
7678 3.52089 3.52212 3.53767 3.54295 3.54591 3.55185
7679 3.55466 3.57052 3.57278 3.58447 3.59230 3.59714
7680 3.60017 3.61245 3.62113 3.62828 3.63496 3.64039
7681 3.64768 3.65508 3.65677 3.66310 3.67056 3.67225
7682 3.67769 3.68705 3.69387 3.69425 3.69811 3.70851
7683 3.72666 3.73293 3.75228 3.76333 3.77490 3.78405
7684 3.79087 3.79844 3.81322 3.82292 3.83800 3.84328
7685 3.84903 3.86507 3.86941 3.87339 3.88651 3.89402
7686 3.89515 3.90973 3.92745 3.94575 3.95101 3.98231
7687 3.98762 3.98978 4.00964 4.02509 4.03173 4.04931
7688 4.05776 4.06099 4.06828 4.08585 4.09552 4.10464
7689 4.10622 4.13757 4.13985 4.17124 4.18438 4.19540
7690 4.20044 4.20343 4.21116 4.24668 4.25532 4.26077
7691 4.26458 4.26683 4.26930 4.27892 4.28872 4.30129
7692 4.31436 4.32459 4.32913 4.33547 4.33942 4.35291
7693 4.35852 4.36860 4.37174 4.38538 4.39999 4.40263
7694 4.40797 4.41389 4.42674 4.42787 4.43814 4.44291
7695 4.45843 4.46901 4.49129 4.49517 4.53316 4.53371
7696 4.56171 4.56972 4.60105 4.61064 4.61524 4.62490
7697 4.64678 4.66544 4.68778 4.70395 4.71944 4.74335
7698 4.76522 4.76884 4.77405 4.79704 4.80823 4.82384
7699 4.83615 4.85132 4.88261 4.91127 4.91374 4.94978
7700 4.95317 4.96647 4.99168 5.01451 5.01996 5.03645
7701 5.05773 5.07849 5.15711 5.20037 5.21749 5.25151
7702 5.36592 5.41237 5.42404 5.45926 5.48361 5.50500
7703 5.52090 5.53866 5.54450 5.60000 5.65995 5.75739
7704 5.76393 5.81321 5.82693 5.83369 5.86917 5.89623
7705 5.91676 5.93857 6.12694 6.14883 6.16967 6.20689
7706 6.22746 6.26405 6.37142 6.42991 6.63271 6.65715
7707 6.68007 6.69851 6.72669 6.83201 6.86173 6.90352
7708 6.91109 6.92576 6.96127 6.96792 7.02618 7.15905
7709 7.23337 7.25338 7.29112 7.37120 7.37563 7.40997
7710 7.74690 22.35572 22.39273 22.43649 22.52844 22.55262
7711 22.58443 22.60125 22.62693 22.66171 22.69625 22.72216
7712 22.76013 22.77245 22.86888 22.95066 23.00136 23.20597
7713 23.48742 44.19677 44.27364 44.45776
7714 --------------------------------------------------------------
7715
7716 Ground-State Mulliken Net Atomic Charges
7717
7718 Atom Charge (a.u.)
7719 ----------------------------------------
7720 1 Br -0.577388
7721 2 Mg 0.820938
7722 3 O -0.385986
7723 4 C -0.066195
7724 5 H 0.173801
7725 6 H 0.109895
7726 7 C -0.046950
7727 8 H 0.114794
7728 9 H 0.148910
7729 10 C -0.183798
7730 11 H 0.121948
7731 12 H 0.122256
7732 13 C -0.203451
7733 14 H 0.124263
7734 15 H 0.115036
7735 16 O -0.396773
7736 17 C -0.071994
7737 18 H 0.171810
7738 19 H 0.097884
7739 20 C -0.054784
7740 21 H 0.167046
7741 22 H 0.100167
7742 23 C -0.159963
7743 24 H 0.102099
7744 25 H 0.128133
7745 26 C -0.185983
7746 27 H 0.140131
7747 28 H 0.108530
7748 29 C -0.754491
7749 30 H 0.151023
7750 31 C 0.018388
7751 32 H 0.157906
7752 33 C 0.039909
7753 34 H 0.142826
7754 35 C 0.121494
7755 36 C -0.238508
7756 37 H 0.147964
7757 38 C -0.125026
7758 39 H 0.111692
7759 40 C -0.124894
7760 41 H 0.108564
7761 42 C -0.121497
7762 43 H 0.105716
7763 44 C -0.206509
7764 45 H 0.140811
7765 46 O -0.381365
7766 47 C -0.188190
7767 48 H 0.112854
7768 49 H 0.116195
7769 50 H 0.130761
7770 ----------------------------------------
7771 Sum of atomic charges = 0.000000
7772
7773 -----------------------------------------------------------------
7774 Cartesian Multipole Moments
7775 -----------------------------------------------------------------
7776 Charge (ESU x 10^10)
7777 0.0000
7778 Dipole Moment (Debye)
7779 X -6.4763 Y 1.8557 Z 4.6447
7780 Tot 8.1829
7781 Quadrupole Moments (Debye-Ang)
7782 XX -130.7534 XY -10.0182 YY -154.8789
7783 XZ 1.4600 YZ -5.8754 ZZ -154.8186
7784 Octopole Moments (Debye-Ang^2)
7785 XXX -202.5178 XXY -4.1198 XYY -15.3788
7786 YYY -58.3741 XXZ -2.0030 XYZ 23.5339
7787 YYZ 21.9892 XZZ -20.6102 YZZ -27.3940
7788 ZZZ 24.9911
7789 Hexadecapole Moments (Debye-Ang^3)
7790 XXXX -8333.8775 XXXY -68.4204 XXYY -1874.4863
7791 XYYY 125.7841 YYYY -2519.2971 XXXZ -43.3337
7792 XXYZ 37.8117 XYYZ -87.9540 YYYZ -41.7256
7793 XXZZ -1842.4497 XYZZ 9.9800 YYZZ -725.7727
7794 XZZZ -229.1670 YZZZ -76.1883 ZZZZ -1811.0720
7795 -----------------------------------------------------------------
7796 Calculating analytic gradient of the SCF energy
7797 Gradient of SCF Energy
7798 1 2 3 4 5 6
7799 1 0.0003007 0.0008057 -0.0007349 0.0004255 -0.0000816 -0.0000175
7800 2 0.0000061 -0.0007008 0.0012395 -0.0000292 0.0000271 -0.0000799
7801 3 -0.0001283 -0.0000518 0.0002676 -0.0001837 0.0000416 -0.0000346
7802 7 8 9 10 11 12
7803 1 -0.0003192 -0.0000526 0.0000565 -0.0000176 -0.0000139 -0.0000533
7804 2 -0.0006380 -0.0000297 -0.0000099 0.0001257 0.0000040 -0.0000133
7805 3 -0.0000810 0.0000251 0.0000204 0.0000178 0.0000338 -0.0000299
7806 13 14 15 16 17 18
7807 1 -0.0001031 0.0000216 -0.0000096 -0.0000316 0.0004362 -0.0001238
7808 2 -0.0000825 -0.0000036 0.0000511 -0.0001770 -0.0004315 0.0001471
7809 3 -0.0000355 -0.0000471 -0.0000116 0.0007730 -0.0001534 0.0001233
7810 19 20 21 22 23 24
7811 1 -0.0000306 -0.0002376 0.0000763 -0.0001080 -0.0001042 0.0000775
7812 2 0.0000527 0.0005391 -0.0000835 -0.0001482 0.0003075 0.0000523
7813 3 0.0000474 -0.0000537 -0.0000438 -0.0000685 0.0000110 -0.0000673
7814 25 26 27 28 29 30
7815 1 -0.0000292 -0.0000110 0.0000456 -0.0000711 -0.0001884 -0.0001832
7816 2 -0.0000088 -0.0001575 -0.0001356 0.0000766 0.0003713 -0.0002704
7817 3 -0.0000977 -0.0002100 0.0001001 0.0000733 0.0001398 0.0002051
7818 31 32 33 34 35 36
7819 1 0.0005484 -0.0006036 -0.0003779 0.0000255 0.0005133 -0.0003116
7820 2 0.0000971 -0.0001622 0.0013301 0.0000005 -0.0000256 0.0000581
7821 3 -0.0007727 0.0001195 -0.0000477 -0.0000580 -0.0000976 -0.0001017
7822 37 38 39 40 41 42
7823 1 0.0000436 0.0003856 -0.0000139 -0.0002033 0.0000096 -0.0000136
7824 2 -0.0001868 -0.0000841 -0.0000113 -0.0001151 -0.0000209 0.0002215
7825 3 0.0001138 -0.0000522 0.0000116 -0.0001776 0.0000209 0.0002305
7826 43 44 45 46 47 48
7827 1 0.0000247 0.0000072 0.0000714 0.0000378 0.0000937 -0.0002255
7828 2 -0.0000097 -0.0000285 -0.0000305 0.0000309 -0.0005892 -0.0007295
7829 3 -0.0000278 -0.0000963 0.0001155 0.0017003 -0.0009972 -0.0000395
7830 49 50
7831 1 0.0001702 0.0000951
7832 2 0.0000074 0.0002470
7833 3 0.0001182 -0.0005436
7834 Max gradient component = 1.700E-03
7835 RMS gradient = 3.221E-04
7836 Gradient time: CPU 1790.70 s wall 114.76 s
7837
7838 Step 16 :
7839 Energy is -3702.2787819638
7840 Maximum Tolerance Converged?
7841 Gradient 1.73335795e-03 5.00000000e-05 false
7842 Displacement 1.43733993e-01 1.20000000e-03 false
7843 Energy change 1.37255294e-04 1.00000000e-06 false
7844
7845
7846 OPTIMIZATION CYCLE: 17
7847
7848 Scaling Magnitude of Eigenvalues
7849 Minimum: -25.00000000 Maximum: 25.00000000
7850 144 Hessian Eigenvalues to form next step
7851 0.00189652 0.00472807 0.00483717 0.00545154 0.00646899
7852 0.00675336 0.00859694 0.00913942 0.01040419 0.01156102
7853 0.01338167 0.01578323 0.01807451 0.02039348 0.02062455
7854 0.02145621 0.02162342 0.02239746 0.02262455 0.02297597
7855 0.02310360 0.02326394 0.02336813 0.02453650 0.02682616
7856 0.02717861 0.02939868 0.03282868 0.03337192 0.03586470
7857 0.03712779 0.04007516 0.04244634 0.04673884 0.04818391
7858 0.05042200 0.05061883 0.05181411 0.05209449 0.05313727
7859 0.05522625 0.05648757 0.05673943 0.05810395 0.05855667
7860 0.06117827 0.06229771 0.06285703 0.06388700 0.06399800
7861 0.06860488 0.06943222 0.06957523 0.07000070 0.07087536
7862 0.08738598 0.08773704 0.08857931 0.08921401 0.08996885
7863 0.09089435 0.09721500 0.09758939 0.09962912 0.10369164
7864 0.10621526 0.10872911 0.11409727 0.11463560 0.11631753
7865 0.12668088 0.12913206 0.13194004 0.15634847 0.15991865
7866 0.16000073 0.16005168 0.16057345 0.16089645 0.16235024
7867 0.16398106 0.16882569 0.17797617 0.18689387 0.18737759
7868 0.20288011 0.20512601 0.21248417 0.21976094 0.22039830
7869 0.23292349 0.24158115 0.24772835 0.26243664 0.27217317
7870 0.27894485 0.28084724 0.28315194 0.29759228 0.29846598
7871 0.29886192 0.31443494 0.32129351 0.32577345 0.32594654
7872 0.32759361 0.33264872 0.34253318 0.34314700 0.34385200
7873 0.34455197 0.34694358 0.34753215 0.34756010 0.34839340
7874 0.34904636 0.34944884 0.34970664 0.35000801 0.35022592
7875 0.35031626 0.35058159 0.35158948 0.35682243 0.35686711
7876 0.35698922 0.35713523 0.35868397 0.36449771 0.36669510
7877 0.36840327 0.37344772 0.37553744 0.38020123 0.40479972
7878 0.41079601 0.44020696 0.44272666 0.45788378 0.46648333
7879 0.48674819 0.50273485 0.51952751 0.59725168
7880
7881 Minimum Search taking a RFO step
7882 Searching for Lambda that minimizes along all modes
7883 Value of Lambda -0.00030807
7884 Norm of Stepsize 0.16776725
7885 RMS of Stepsize 0.01398060
7886
7887 Performing Iterative Coordinate Back-Transformation
7888
7889 Starting from Previous Position
7890
7891 iter: 0 rms: 5.3429439648e-02 maxdev: 2.5886774141e-01
7892 iter: 1 rms: 1.1095319616e-03 maxdev: 7.8792040477e-03
7893 iter: 2 rms: 1.0453038664e-06 maxdev: 6.9549345794e-06
7894 iter: 3 rms: 2.2399897356e-12 maxdev: 1.5936109957e-11 Success!
7895
7896 Finished Iterative Coordinate Back-Transformation
7897 ----------------------------------------------------------------
7898 Standard Nuclear Orientation (Angstroms)
7899 I Atom X Y Z
7900 ----------------------------------------------------------------
7901 1 Br -1.1937245423 -1.7506833553 -1.7028108846
7902 2 Mg -1.3951405228 0.1913474793 -0.2234786076
7903 3 O -3.4397080035 0.4919568294 -0.0357439303
7904 4 C -4.4615570443 -0.1993775681 -0.7789332573
7905 5 H -3.9607184891 -0.8501637893 -1.4925628526
7906 6 H -5.0503354475 -0.8052396857 -0.0837682778
7907 7 C -3.9267867712 1.7842350440 0.3844087803
7908 8 H -3.9616337110 1.8029904437 1.4741540458
7909 9 H -3.2063105640 2.5268668187 0.0391604013
7910 10 C -5.2851986718 0.9148226055 -1.3886117601
7911 11 H -6.2814700983 0.5851254917 -1.6783833827
7912 12 H -4.7803490411 1.3101361491 -2.2715558687
7913 13 C -5.3028039252 1.9470188883 -0.2603412566
7914 14 H -5.4650562640 2.9630913875 -0.6151605350
7915 15 H -6.0910564359 1.7096944214 0.4554929441
7916 16 O -0.9968499972 -0.5098401453 1.6695888361
7917 17 C 0.0915687890 0.0046243730 2.4605409539
7918 18 H 0.3777963960 0.9743212445 2.0606034279
7919 19 H -0.2707391181 0.1188761783 3.4867658500
7920 20 C -1.0413378532 -1.9190246726 1.9490212404
7921 21 H -1.6211502302 -2.3983676301 1.1630768728
7922 22 H -1.5364829836 -2.0554932455 2.9152290196
7923 23 C 1.1838224761 -1.0567382623 2.3570352394
7924 24 H 1.7286532937 -1.1492370361 3.2950601219
7925 25 H 1.8991186401 -0.7897683586 1.5810495941
7926 26 C 0.4217359420 -2.3480206918 1.9832864692
7927 27 H 0.7252602913 -2.7015262887 0.9990126985
7928 28 H 0.5802457444 -3.1524719264 2.7000676599
7929 29 C -0.4295554036 2.0742084958 -0.6370421066
7930 30 H -0.4377427328 2.8062691359 0.1698511800
7931 31 C 0.8733896935 1.4758175718 -0.9055333126
7932 32 H 0.9556317086 0.9200102416 -1.8342521423
7933 33 C 1.9510601461 1.4414316577 -0.0980451677
7934 34 H -0.8932658620 2.4913067054 -1.5348487066
7935 35 C 3.1541261962 0.6234301854 -0.3005045071
7936 36 C 3.1959590347 -0.4163212826 -1.2388890490
7937 37 H 2.3148837578 -0.6558385072 -1.8207578503
7938 38 C 4.3400987305 -1.1725133760 -1.4143710848
7939 39 H 4.3412366694 -1.9702361978 -2.1470921825
7940 40 C 5.4724474162 -0.9318668488 -0.6470503417
7941 41 H 6.3648130958 -1.5295870779 -0.7821116858
7942 42 C 5.4369360647 0.0731377566 0.3059519947
7943 43 H 6.3068425403 0.2656738416 0.9223906948
7944 44 C 4.2942892450 0.8379728828 0.4797222680
7945 45 H 4.2757939650 1.6069294764 1.2399979627
7946 46 O 1.9452361477 2.1909830506 1.0747433155
7947 47 C 2.1892111112 3.5687441064 0.8744481158
7948 48 H 2.1062987827 4.0551600604 1.8467431984
7949 49 H 3.1952384459 3.7350253679 0.4744926798
7950 50 H 1.4617255075 4.0063929330 0.1839529224
7951 ----------------------------------------------------------------
7952 Molecular Point Group C1 NOp = 1
7953 Largest Abelian Subgroup C1 NOp = 1
7954 Nuclear Repulsion Energy = 2672.27722830 hartrees
7955 There are 103 alpha and 103 beta electrons
7956 Applying Cartesian multipole field
7957 Component Value
7958 --------- -----
7959 (2,0,0) 1.00000E-12
7960 (0,2,0) 2.00000E-11
7961 (0,0,2) -3.00000E-11
7962 Nucleus-field energy = 3.5063928952e-09 hartrees
7963 Requested basis set is def2-TZVP
7964 There are 367 shells and 893 basis functions
7965 A cutoff of 1.0D-12 yielded 43681 shell pairs
7966 There are 246807 function pairs ( 308562 Cartesian)
7967 Smallest overlap matrix eigenvalue = 7.24E-06
7968 Guess MOs from SCF MO coefficient file
7969
7970 -----------------------------------------------------------------------
7971 General SCF calculation program by
7972 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
7973 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
7974 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
7975 Bang C. Huynh
7976 -----------------------------------------------------------------------
7977 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
7978 Correlation: 1.0000 wB97X-D
7979 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
7980 Dispersion: Grimme D
7981 A restricted SCF calculation will be
7982 performed using DIIS
7983 SCF converges when DIIS error is below 1.0e-08
7984 ---------------------------------------
7985 Cycle Energy DIIS error
7986 ---------------------------------------
7987 1 -3702.2744126826 1.89e-04
7988 2 -3702.2785630168 3.15e-05
7989 3 -3702.2788224640 9.11e-06
7990 4 -3702.2788340567 7.79e-06
7991 5 -3702.2788403281 1.59e-06
7992 6 -3702.2788406548 5.07e-07
7993 7 -3702.2788406953 2.04e-07
7994 8 -3702.2788407005 5.35e-08
7995 9 -3702.2788407008 2.49e-08
7996 10 -3702.2788407010 7.50e-09 Convergence criterion met
7997 ---------------------------------------
7998 SCF time: CPU 6573.31s wall 423.00s
7999 SCF energy = -3702.27884070
8000 Total energy = -3702.27884070
8001
8002 --------------------------------------------------------------
8003
8004 Orbital Energies (a.u.)
8005 --------------------------------------------------------------
8006
8007 Alpha MOs
8008 -- Occupied --
8009 -483.04659 -62.59590 -56.38496 -56.38443 -56.38440 -46.92401
8010 -19.30772 -19.30123 -19.24689 -10.36004 -10.35446 -10.34496
8011 -10.33876 -10.31297 -10.31245 -10.30895 -10.29921 -10.28755
8012 -10.28390 -10.27946 -10.26869 -10.26804 -10.26635 -10.26500
8013 -10.26419 -10.26364 -10.22791 -8.73712 -6.55232 -6.55055
8014 -6.55048 -3.18370 -2.65723 -2.65667 -2.65661 -2.65517
8015 -2.65516 -1.91548 -1.91514 -1.91250 -1.18686 -1.18061
8016 -1.13481 -0.94354 -0.91880 -0.89234 -0.87451 -0.87285
8017 -0.85478 -0.82985 -0.82475 -0.78572 -0.78375 -0.72711
8018 -0.72368 -0.72077 -0.71514 -0.69747 -0.68498 -0.66828
8019 -0.63361 -0.62649 -0.61908 -0.61819 -0.60210 -0.59989
8020 -0.56533 -0.56187 -0.55214 -0.54253 -0.54106 -0.53734
8021 -0.52536 -0.52352 -0.51496 -0.50921 -0.49921 -0.49673
8022 -0.48494 -0.48278 -0.46667 -0.46272 -0.45714 -0.45491
8023 -0.44726 -0.44521 -0.44278 -0.43796 -0.43136 -0.41659
8024 -0.41311 -0.41150 -0.39647 -0.39456 -0.38948 -0.37788
8025 -0.35222 -0.34212 -0.32582 -0.32373 -0.31993 -0.31398
8026 -0.23379
8027 -- Virtual --
8028 0.05128 0.07198 0.07702 0.09808 0.10671 0.11558
8029 0.12221 0.12584 0.13387 0.13771 0.13956 0.14459
8030 0.15057 0.15153 0.15336 0.15753 0.16053 0.16921
8031 0.17284 0.17638 0.17731 0.18126 0.18690 0.18754
8032 0.18984 0.19150 0.19908 0.20131 0.20511 0.20667
8033 0.21102 0.21294 0.21609 0.22186 0.22663 0.22766
8034 0.23520 0.23968 0.24891 0.24988 0.25284 0.25999
8035 0.26273 0.26534 0.27442 0.27472 0.27883 0.28207
8036 0.29055 0.29556 0.30039 0.30173 0.30352 0.30807
8037 0.31072 0.31560 0.32265 0.32348 0.32514 0.33008
8038 0.33562 0.33940 0.34198 0.35057 0.35604 0.35792
8039 0.36403 0.36634 0.36931 0.37300 0.38342 0.38755
8040 0.39178 0.39550 0.39991 0.40207 0.40667 0.41097
8041 0.41270 0.42527 0.42755 0.43064 0.43567 0.43592
8042 0.44391 0.44781 0.44969 0.45238 0.45677 0.45871
8043 0.46146 0.46609 0.46774 0.47477 0.47668 0.47749
8044 0.48150 0.48562 0.48992 0.49092 0.49385 0.49609
8045 0.49729 0.49831 0.50042 0.50351 0.50745 0.51152
8046 0.51453 0.51670 0.51876 0.52147 0.52621 0.53087
8047 0.53310 0.53577 0.53901 0.54278 0.54681 0.54972
8048 0.55120 0.55616 0.56038 0.56293 0.56718 0.57128
8049 0.57369 0.57730 0.57918 0.58256 0.58479 0.59283
8050 0.59670 0.59803 0.60189 0.60735 0.62067 0.62276
8051 0.62550 0.63014 0.64094 0.64952 0.65408 0.65938
8052 0.66711 0.67028 0.67630 0.68179 0.69228 0.69802
8053 0.70003 0.70445 0.70902 0.72060 0.73167 0.73428
8054 0.74639 0.75200 0.75349 0.75529 0.75911 0.76981
8055 0.77373 0.77811 0.78248 0.78903 0.79536 0.80773
8056 0.80863 0.81309 0.81919 0.82192 0.83048 0.83914
8057 0.84194 0.84713 0.85140 0.85309 0.86949 0.87359
8058 0.87956 0.88308 0.88999 0.89862 0.90473 0.90904
8059 0.91688 0.91973 0.92925 0.93299 0.93700 0.94218
8060 0.94652 0.95318 0.95502 0.95742 0.97043 0.97295
8061 0.97517 0.97768 0.98455 0.98642 1.00048 1.00685
8062 1.01498 1.02171 1.02987 1.03232 1.03601 1.04432
8063 1.04702 1.05314 1.06706 1.07294 1.08044 1.09045
8064 1.09313 1.09538 1.10820 1.11256 1.11650 1.12612
8065 1.13095 1.13670 1.14646 1.15176 1.15423 1.16255
8066 1.16500 1.17331 1.17768 1.18444 1.18899 1.19843
8067 1.20775 1.21405 1.21752 1.22358 1.22828 1.24300
8068 1.24894 1.25054 1.25590 1.26118 1.26912 1.27360
8069 1.28897 1.29593 1.30010 1.30562 1.31843 1.32251
8070 1.32742 1.33218 1.34154 1.34735 1.35389 1.36477
8071 1.37143 1.37449 1.38543 1.39496 1.40916 1.41572
8072 1.42987 1.43332 1.43992 1.45215 1.46965 1.48035
8073 1.48904 1.49507 1.52429 1.52958 1.54490 1.54937
8074 1.55331 1.55970 1.56472 1.57330 1.57755 1.58375
8075 1.58454 1.59553 1.60208 1.60639 1.61031 1.61235
8076 1.61878 1.62519 1.62960 1.63573 1.63755 1.64749
8077 1.64871 1.65071 1.65464 1.65896 1.66495 1.66854
8078 1.67522 1.67912 1.68557 1.69118 1.69659 1.70257
8079 1.70431 1.70676 1.70939 1.71939 1.72131 1.72907
8080 1.73348 1.74412 1.74722 1.75225 1.75709 1.76619
8081 1.77419 1.77909 1.78275 1.79383 1.79636 1.79746
8082 1.81246 1.81518 1.82266 1.82588 1.82882 1.83308
8083 1.84039 1.84218 1.84375 1.84924 1.85241 1.85663
8084 1.86516 1.87251 1.87380 1.88368 1.89280 1.89458
8085 1.90422 1.90594 1.91403 1.92148 1.92419 1.93579
8086 1.93938 1.94394 1.95582 1.95986 1.96942 1.98035
8087 1.98966 1.99789 2.00239 2.01336 2.02011 2.02957
8088 2.03436 2.04635 2.05426 2.05835 2.06327 2.06860
8089 2.08358 2.08496 2.09113 2.10235 2.11053 2.12260
8090 2.12334 2.13026 2.13489 2.13710 2.14925 2.16087
8091 2.16514 2.16789 2.17539 2.19400 2.19858 2.20329
8092 2.22165 2.22320 2.23471 2.23943 2.25463 2.25960
8093 2.26424 2.26988 2.28196 2.28738 2.29886 2.31046
8094 2.31586 2.31984 2.33202 2.34139 2.34239 2.35091
8095 2.36297 2.37452 2.37935 2.38661 2.39097 2.40942
8096 2.41428 2.42426 2.43480 2.44271 2.44947 2.46208
8097 2.47639 2.47858 2.48646 2.48895 2.49005 2.49760
8098 2.50853 2.51573 2.52030 2.52880 2.53715 2.54906
8099 2.55343 2.56573 2.56747 2.57212 2.57969 2.58812
8100 2.59678 2.59891 2.60858 2.62225 2.63146 2.63729
8101 2.63982 2.64731 2.65123 2.65483 2.65844 2.67254
8102 2.67455 2.68425 2.68675 2.69199 2.69549 2.70123
8103 2.70534 2.71388 2.72119 2.72381 2.72873 2.73811
8104 2.74286 2.74517 2.75256 2.76622 2.76870 2.78054
8105 2.78225 2.78533 2.78896 2.79524 2.80414 2.80593
8106 2.81096 2.81386 2.82032 2.82332 2.82757 2.83782
8107 2.84534 2.84977 2.85811 2.86339 2.86840 2.87367
8108 2.87652 2.88557 2.89286 2.89541 2.91234 2.91381
8109 2.92238 2.92603 2.93503 2.94644 2.94977 2.95414
8110 2.95626 2.96970 2.97467 2.98009 2.98345 2.98958
8111 2.99990 3.00885 3.01555 3.03933 3.04124 3.04537
8112 3.04998 3.06618 3.06939 3.08472 3.08851 3.10176
8113 3.10634 3.11260 3.12278 3.13098 3.13797 3.14226
8114 3.15656 3.16608 3.17319 3.17484 3.17752 3.18613
8115 3.20237 3.20350 3.21845 3.22679 3.23238 3.24268
8116 3.24538 3.25067 3.25680 3.26213 3.27004 3.27630
8117 3.28088 3.28487 3.28776 3.29705 3.30283 3.30671
8118 3.31084 3.31418 3.32130 3.32634 3.33298 3.34184
8119 3.34264 3.34745 3.35293 3.35442 3.35841 3.36259
8120 3.37520 3.38080 3.39182 3.39774 3.40639 3.41060
8121 3.41102 3.42321 3.42541 3.42947 3.43729 3.44321
8122 3.44696 3.45108 3.45419 3.46306 3.46756 3.47347
8123 3.48045 3.48382 3.49306 3.50374 3.50732 3.51420
8124 3.51981 3.52176 3.53361 3.54379 3.54789 3.55278
8125 3.55602 3.57133 3.57278 3.58725 3.59053 3.59503
8126 3.60015 3.61206 3.62171 3.62802 3.63480 3.64199
8127 3.64791 3.65642 3.65774 3.66384 3.67040 3.67260
8128 3.67827 3.68878 3.69630 3.69800 3.69966 3.71074
8129 3.72769 3.73473 3.75430 3.76623 3.77412 3.78367
8130 3.78916 3.79997 3.81569 3.82297 3.83716 3.84493
8131 3.84961 3.86387 3.86999 3.87300 3.88551 3.89462
8132 3.89572 3.91372 3.92781 3.94575 3.95172 3.98076
8133 3.98438 3.99049 4.00961 4.02293 4.02926 4.05033
8134 4.05798 4.06279 4.06764 4.08681 4.09531 4.10534
8135 4.10690 4.13769 4.13907 4.17028 4.18584 4.19629
8136 4.20035 4.20408 4.21254 4.24534 4.25625 4.26044
8137 4.26428 4.26757 4.26876 4.27912 4.29026 4.29953
8138 4.31296 4.32454 4.33027 4.33419 4.33799 4.35125
8139 4.35888 4.36839 4.37263 4.38528 4.39904 4.40276
8140 4.41044 4.41432 4.42702 4.42981 4.43957 4.44413
8141 4.45822 4.46668 4.49088 4.49477 4.53240 4.53595
8142 4.56229 4.57140 4.60045 4.61147 4.61560 4.62492
8143 4.64446 4.66585 4.68583 4.70236 4.71576 4.74287
8144 4.76520 4.77010 4.77459 4.79818 4.80851 4.82351
8145 4.83506 4.84974 4.88079 4.91015 4.91449 4.95031
8146 4.95139 4.96719 4.99188 5.01468 5.01986 5.03659
8147 5.05690 5.07939 5.16067 5.20051 5.21968 5.25245
8148 5.36615 5.41276 5.42448 5.46004 5.48318 5.50541
8149 5.52040 5.53878 5.54385 5.59862 5.66199 5.75643
8150 5.76413 5.81185 5.82714 5.83324 5.87031 5.89640
8151 5.91560 5.94492 6.12483 6.14806 6.16931 6.20827
8152 6.22830 6.25669 6.37699 6.43696 6.63411 6.65795
8153 6.68057 6.70075 6.72675 6.83345 6.86118 6.90331
8154 6.91131 6.92585 6.95657 6.97164 7.02651 7.15730
8155 7.23262 7.25286 7.29230 7.36410 7.37843 7.41738
8156 7.74743 22.35657 22.39190 22.43684 22.52860 22.55125
8157 22.58363 22.60160 22.62766 22.66220 22.69812 22.72319
8158 22.75938 22.77276 22.86947 22.95478 23.00333 23.20652
8159 23.49039 44.19678 44.27853 44.46766
8160 --------------------------------------------------------------
8161
8162 Ground-State Mulliken Net Atomic Charges
8163
8164 Atom Charge (a.u.)
8165 ----------------------------------------
8166 1 Br -0.576973
8167 2 Mg 0.819109
8168 3 O -0.383839
8169 4 C -0.065915
8170 5 H 0.173729
8171 6 H 0.110052
8172 7 C -0.046304
8173 8 H 0.115322
8174 9 H 0.149356
8175 10 C -0.183916
8176 11 H 0.122178
8177 12 H 0.122439
8178 13 C -0.203171
8179 14 H 0.124391
8180 15 H 0.115117
8181 16 O -0.395997
8182 17 C -0.070460
8183 18 H 0.170492
8184 19 H 0.097250
8185 20 C -0.056477
8186 21 H 0.167638
8187 22 H 0.100176
8188 23 C -0.157848
8189 24 H 0.101666
8190 25 H 0.125291
8191 26 C -0.184471
8192 27 H 0.140077
8193 28 H 0.108403
8194 29 C -0.758711
8195 30 H 0.147685
8196 31 C 0.021570
8197 32 H 0.155696
8198 33 C 0.040980
8199 34 H 0.144125
8200 35 C 0.119224
8201 36 C -0.236119
8202 37 H 0.144140
8203 38 C -0.123924
8204 39 H 0.111617
8205 40 C -0.124169
8206 41 H 0.108779
8207 42 C -0.117636
8208 43 H 0.105791
8209 44 C -0.207883
8210 45 H 0.140713
8211 46 O -0.383334
8212 47 C -0.186183
8213 48 H 0.113830
8214 49 H 0.119996
8215 50 H 0.126495
8216 ----------------------------------------
8217 Sum of atomic charges = 0.000000
8218
8219 -----------------------------------------------------------------
8220 Cartesian Multipole Moments
8221 -----------------------------------------------------------------
8222 Charge (ESU x 10^10)
8223 0.0000
8224 Dipole Moment (Debye)
8225 X -6.4216 Y 2.0274 Z 4.6577
8226 Tot 8.1879
8227 Quadrupole Moments (Debye-Ang)
8228 XX -131.1853 XY -10.4117 YY -154.9628
8229 XZ 1.1853 YZ -5.8130 ZZ -154.6807
8230 Octopole Moments (Debye-Ang^2)
8231 XXX -201.1555 XXY -3.3473 XYY -15.2977
8232 YYY -53.1845 XXZ -1.5772 XYZ 24.0512
8233 YYZ 23.0082 XZZ -18.7591 YZZ -25.8043
8234 ZZZ 25.1208
8235 Hexadecapole Moments (Debye-Ang^3)
8236 XXXX -8341.2710 XXXY -65.1961 XXYY -1878.7084
8237 XYYY 134.7577 YYYY -2511.7966 XXXZ -43.5086
8238 XXYZ 36.1174 XYYZ -87.8921 YYYZ -45.3060
8239 XXZZ -1839.8249 XYZZ 12.9875 YYZZ -725.1414
8240 XZZZ -228.0613 YZZZ -78.0853 ZZZZ -1810.3614
8241 -----------------------------------------------------------------
8242 Calculating analytic gradient of the SCF energy
8243 Gradient of SCF Energy
8244 1 2 3 4 5 6
8245 1 0.0002091 0.0000714 0.0003806 -0.0001863 -0.0000127 0.0000491
8246 2 0.0000135 -0.0008188 0.0004294 -0.0000692 0.0000736 0.0000297
8247 3 0.0000393 0.0002718 0.0002564 -0.0004003 0.0000741 0.0000307
8248 7 8 9 10 11 12
8249 1 -0.0002158 0.0000023 0.0000494 0.0000841 -0.0000221 -0.0000189
8250 2 -0.0004363 -0.0000341 -0.0000119 0.0000075 0.0000163 -0.0000035
8251 3 0.0001054 -0.0000379 -0.0000382 0.0000057 0.0000111 0.0000097
8252 13 14 15 16 17 18
8253 1 -0.0001021 -0.0000183 -0.0000109 0.0003448 -0.0002315 -0.0000521
8254 2 0.0000453 0.0000027 0.0000443 0.0002295 0.0000460 -0.0001038
8255 3 0.0000120 -0.0000619 -0.0000124 0.0001804 0.0000255 -0.0000361
8256 19 20 21 22 23 24
8257 1 0.0000101 -0.0005388 0.0000999 -0.0000754 0.0000724 0.0000552
8258 2 -0.0000514 0.0001835 -0.0000092 -0.0000692 0.0000079 0.0000165
8259 3 0.0000222 0.0002037 -0.0000448 -0.0000812 -0.0000054 -0.0000790
8260 25 26 27 28 29 30
8261 1 0.0001393 0.0001235 -0.0000116 -0.0000667 0.0008058 0.0000794
8262 2 0.0003776 -0.0000610 -0.0000971 0.0000569 0.0003936 0.0006058
8263 3 -0.0004328 -0.0002781 0.0001144 0.0001318 0.0009561 -0.0000497
8264 31 32 33 34 35 36
8265 1 -0.0010311 -0.0001045 0.0005830 -0.0001228 -0.0002953 -0.0000924
8266 2 -0.0005662 0.0001654 -0.0009275 0.0004249 0.0001056 -0.0001767
8267 3 -0.0012931 0.0001480 0.0004825 -0.0003075 0.0003015 -0.0001442
8268 37 38 39 40 41 42
8269 1 -0.0000252 0.0001651 -0.0000173 -0.0000043 0.0000312 -0.0001206
8270 2 0.0000955 0.0000600 -0.0000251 -0.0002036 0.0000773 0.0003227
8271 3 0.0000240 -0.0001674 0.0000417 -0.0002020 0.0000591 0.0003815
8272 43 44 45 46 47 48
8273 1 0.0000872 0.0004395 0.0001229 0.0001563 -0.0004086 0.0000849
8274 2 -0.0000423 -0.0002701 -0.0001175 -0.0002092 0.0001040 0.0000977
8275 3 -0.0000605 -0.0000492 0.0001794 -0.0003941 0.0004482 0.0000662
8276 49 50
8277 1 -0.0000809 -0.0003804
8278 2 0.0002940 -0.0000228
8279 3 0.0000490 -0.0004554
8280 Max gradient component = 1.293E-03
8281 RMS gradient = 2.816E-04
8282 Gradient time: CPU 1792.30 s wall 114.91 s
8283
8284 Step 17 :
8285 Energy is -3702.2788407010
8286 Maximum Tolerance Converged?
8287 Gradient 1.81026365e-03 5.00000000e-05 false
8288 Displacement 5.81420855e-02 1.20000000e-03 false
8289 Energy change 5.87371774e-05 1.00000000e-06 false
8290
8291
8292 OPTIMIZATION CYCLE: 18
8293
8294 Scaling Magnitude of Eigenvalues
8295 Minimum: -25.00000000 Maximum: 25.00000000
8296 144 Hessian Eigenvalues to form next step
8297 0.00190968 0.00374325 0.00507499 0.00577588 0.00658421
8298 0.00671383 0.00809613 0.00992586 0.01146132 0.01164246
8299 0.01367779 0.01699170 0.01843304 0.02012476 0.02075945
8300 0.02153996 0.02161563 0.02241954 0.02270100 0.02299583
8301 0.02309702 0.02326419 0.02339921 0.02583141 0.02694031
8302 0.02719035 0.03045687 0.03283370 0.03538843 0.03625789
8303 0.03858625 0.04243206 0.04521062 0.04677495 0.04818301
8304 0.05041873 0.05062880 0.05181655 0.05208871 0.05313597
8305 0.05531366 0.05648044 0.05679006 0.05809017 0.05854781
8306 0.06113678 0.06230576 0.06294112 0.06378170 0.06402450
8307 0.06860328 0.06943009 0.06956804 0.06999907 0.07078196
8308 0.08721468 0.08773730 0.08852547 0.08921455 0.08998126
8309 0.09090269 0.09605479 0.09735641 0.09961173 0.10371995
8310 0.10617522 0.10902807 0.11411645 0.11464492 0.11821061
8311 0.12437414 0.12939934 0.13112445 0.15663325 0.15996848
8312 0.15998325 0.16006184 0.16040462 0.16085635 0.16194932
8313 0.16488631 0.16959874 0.17776161 0.18394693 0.18705230
8314 0.20243862 0.20525280 0.21192545 0.21977476 0.22044469
8315 0.23427119 0.24446559 0.25280018 0.27115625 0.27349873
8316 0.27960769 0.28081175 0.28315198 0.29737747 0.29781212
8317 0.29873999 0.31842512 0.32137554 0.32582676 0.32615976
8318 0.32780541 0.33120334 0.34245122 0.34316260 0.34385191
8319 0.34455478 0.34694394 0.34752726 0.34756685 0.34839329
8320 0.34905240 0.34944863 0.34970414 0.35000805 0.35020329
8321 0.35031660 0.35059964 0.35200576 0.35681581 0.35687107
8322 0.35702197 0.35719217 0.35872906 0.36452107 0.36666234
8323 0.36883239 0.37354123 0.37542699 0.37991137 0.40487154
8324 0.41103986 0.44037615 0.44420909 0.45803244 0.46630248
8325 0.49040611 0.49954486 0.51851158 0.59570959
8326
8327 Minimum Search taking a RFO step
8328 Searching for Lambda that minimizes along all modes
8329 Value of Lambda -0.00023798
8330 Norm of Stepsize 0.13650197
8331 RMS of Stepsize 0.01137516
8332
8333 Performing Iterative Coordinate Back-Transformation
8334
8335 Starting from Previous Position
8336
8337 iter: 0 rms: 3.1184741045e-02 maxdev: 1.1412349590e-01
8338 iter: 1 rms: 6.5030656294e-04 maxdev: 4.2224805556e-03
8339 iter: 2 rms: 3.8314106311e-07 maxdev: 2.9315785956e-06 Success!
8340
8341 Finished Iterative Coordinate Back-Transformation
8342 ----------------------------------------------------------------
8343 Standard Nuclear Orientation (Angstroms)
8344 I Atom X Y Z
8345 ----------------------------------------------------------------
8346 1 Br -1.2106377339 -1.7452508754 -1.7250667625
8347 2 Mg -1.3991746570 0.1915549804 -0.2373306860
8348 3 O -3.4408887255 0.4906968941 -0.0344898158
8349 4 C -4.4720261566 -0.2048417546 -0.7601710990
8350 5 H -3.9803806812 -0.8630940943 -1.4735680221
8351 6 H -5.0548204386 -0.8030864441 -0.0534375833
8352 7 C -3.9197786780 1.7885459736 0.3797126805
8353 8 H -3.9414177961 1.8174519370 1.4695920893
8354 9 H -3.2025647292 2.5269541316 0.0190991046
8355 10 C -5.2997314692 0.9060161333 -1.3702099892
8356 11 H -6.2995621357 0.5759144834 -1.6469003511
8357 12 H -4.8033317644 1.2931814925 -2.2615547252
8358 13 C -5.3031027741 1.9472144252 -0.2498537915
8359 14 H -5.4689076266 2.9607443673 -0.6101483595
8360 15 H -6.0827914975 1.7157365736 0.4772188110
8361 16 O -0.9996381539 -0.5173257200 1.6532127113
8362 17 C 0.0856919449 -0.0083494851 2.4527709843
8363 18 H 0.3820637275 0.9595376003 2.0554568749
8364 19 H -0.2864765220 0.1089156384 3.4751088888
8365 20 C -1.0500315699 -1.9271649307 1.9299719769
8366 21 H -1.6292335595 -2.4025450456 1.1411712764
8367 22 H -1.5491995842 -2.0628587174 2.8942594181
8368 23 C 1.1726620343 -1.0770517443 2.3645464765
8369 24 H 1.7004106218 -1.1766435251 3.3116464801
8370 25 H 1.9037115399 -0.8133214662 1.6030354067
8371 26 C 0.4105834464 -2.3618580744 1.9712469298
8372 27 H 0.7209152982 -2.7054905530 0.9854893750
8373 28 H 0.5612728693 -3.1746440925 2.6802273592
8374 29 C -0.4326476390 2.0700176419 -0.6538048510
8375 30 H -0.4407719903 2.8018297964 0.1534264416
8376 31 C 0.8728011957 1.4773747742 -0.9179471083
8377 32 H 0.9629273401 0.9187391056 -1.8445757124
8378 33 C 1.9473749925 1.4532432217 -0.1075295291
8379 34 H -0.8977096909 2.4842282881 -1.5515221191
8380 35 C 3.1539771615 0.6396677500 -0.3018717613
8381 36 C 3.2004383200 -0.4084796651 -1.2302827438
8382 37 H 2.3212684330 -0.6546200183 -1.8123977638
8383 38 C 4.3454272593 -1.1655099735 -1.3939318275
8384 39 H 4.3500890128 -1.9700882823 -2.1191104800
8385 40 C 5.4752323803 -0.9157648500 -0.6256839270
8386 41 H 6.3684866968 -1.5140329389 -0.7522110835
8387 42 C 5.4353354105 0.0984774627 0.3169062520
8388 43 H 6.3024918946 0.2982363446 0.9348710511
8389 44 C 4.2907941130 0.8630720013 0.4801837776
8390 45 H 4.2683744213 1.6392494637 1.2327648018
8391 46 O 1.9272759043 2.2061435885 1.0635256279
8392 47 C 2.2296015757 3.5733379174 0.8655842786
8393 48 H 2.1666759869 4.0654218694 1.8367590011
8394 49 H 3.2416330240 3.6959508501 0.4653463775
8395 50 H 1.5217550878 4.0398524227 0.1744653757
8396 ----------------------------------------------------------------
8397 Molecular Point Group C1 NOp = 1
8398 Largest Abelian Subgroup C1 NOp = 1
8399 Nuclear Repulsion Energy = 2670.35261562 hartrees
8400 There are 103 alpha and 103 beta electrons
8401 Applying Cartesian multipole field
8402 Component Value
8403 --------- -----
8404 (2,0,0) 1.00000E-12
8405 (0,2,0) 2.00000E-11
8406 (0,0,2) -3.00000E-11
8407 Nucleus-field energy = 3.6517261571e-09 hartrees
8408 Requested basis set is def2-TZVP
8409 There are 367 shells and 893 basis functions
8410 A cutoff of 1.0D-12 yielded 43636 shell pairs
8411 There are 246590 function pairs ( 308253 Cartesian)
8412 Smallest overlap matrix eigenvalue = 7.22E-06
8413 Guess MOs from SCF MO coefficient file
8414
8415 -----------------------------------------------------------------------
8416 General SCF calculation program by
8417 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
8418 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
8419 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
8420 Bang C. Huynh
8421 -----------------------------------------------------------------------
8422 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
8423 Correlation: 1.0000 wB97X-D
8424 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
8425 Dispersion: Grimme D
8426 A restricted SCF calculation will be
8427 performed using DIIS
8428 SCF converges when DIIS error is below 1.0e-08
8429 ---------------------------------------
8430 Cycle Energy DIIS error
8431 ---------------------------------------
8432 1 -3702.2773120884 1.14e-04
8433 2 -3702.2788657266 1.97e-05
8434 3 -3702.2789555524 7.39e-06
8435 4 -3702.2789606218 4.93e-06
8436 5 -3702.2789630468 1.00e-06
8437 6 -3702.2789631635 3.37e-07
8438 7 -3702.2789631810 1.46e-07
8439 8 -3702.2789631843 4.21e-08
8440 9 -3702.2789631845 1.58e-08
8441 10 -3702.2789631844 5.44e-09 Convergence criterion met
8442 ---------------------------------------
8443 SCF time: CPU 6452.07s wall 415.00s
8444 SCF energy = -3702.27896318
8445 Total energy = -3702.27896318
8446
8447 --------------------------------------------------------------
8448
8449 Orbital Energies (a.u.)
8450 --------------------------------------------------------------
8451
8452 Alpha MOs
8453 -- Occupied --
8454 -483.04640 -62.59571 -56.38476 -56.38424 -56.38421 -46.92355
8455 -19.30761 -19.30132 -19.24657 -10.36000 -10.35441 -10.34514
8456 -10.33911 -10.31311 -10.31239 -10.30888 -10.29862 -10.28791
8457 -10.28438 -10.27948 -10.26889 -10.26816 -10.26617 -10.26509
8458 -10.26426 -10.26386 -10.22732 -8.73693 -6.55213 -6.55037
8459 -6.55029 -3.18329 -2.65704 -2.65648 -2.65642 -2.65499
8460 -2.65498 -1.91508 -1.91472 -1.91209 -1.18675 -1.18049
8461 -1.13431 -0.94377 -0.91871 -0.89289 -0.87467 -0.87283
8462 -0.85486 -0.82997 -0.82491 -0.78546 -0.78332 -0.72736
8463 -0.72363 -0.72069 -0.71543 -0.69778 -0.68528 -0.66843
8464 -0.63356 -0.62649 -0.61894 -0.61788 -0.60211 -0.60014
8465 -0.56526 -0.56181 -0.55169 -0.54269 -0.54103 -0.53724
8466 -0.52531 -0.52379 -0.51525 -0.50970 -0.49943 -0.49701
8467 -0.48490 -0.48266 -0.46667 -0.46306 -0.45727 -0.45487
8468 -0.44725 -0.44559 -0.44276 -0.43823 -0.43140 -0.41678
8469 -0.41334 -0.41184 -0.39631 -0.39453 -0.38937 -0.37694
8470 -0.35181 -0.34300 -0.32566 -0.32358 -0.31988 -0.31413
8471 -0.23388
8472 -- Virtual --
8473 0.05146 0.07201 0.07690 0.09805 0.10675 0.11578
8474 0.12218 0.12576 0.13354 0.13771 0.13949 0.14461
8475 0.15052 0.15151 0.15316 0.15753 0.16025 0.16894
8476 0.17251 0.17647 0.17729 0.18130 0.18684 0.18763
8477 0.18963 0.19163 0.19887 0.20162 0.20501 0.20672
8478 0.21083 0.21249 0.21592 0.22144 0.22618 0.22781
8479 0.23535 0.23936 0.24868 0.24922 0.25303 0.25996
8480 0.26296 0.26530 0.27430 0.27461 0.27830 0.28183
8481 0.29076 0.29593 0.30034 0.30123 0.30415 0.30761
8482 0.31044 0.31521 0.32261 0.32344 0.32490 0.33042
8483 0.33553 0.33963 0.34180 0.35074 0.35566 0.35810
8484 0.36403 0.36607 0.36873 0.37268 0.38344 0.38707
8485 0.39184 0.39531 0.39994 0.40199 0.40628 0.41042
8486 0.41327 0.42467 0.42702 0.43011 0.43410 0.43581
8487 0.44367 0.44752 0.44981 0.45201 0.45715 0.45903
8488 0.46161 0.46568 0.46750 0.47505 0.47712 0.47794
8489 0.48162 0.48602 0.48969 0.49097 0.49375 0.49597
8490 0.49680 0.49854 0.50051 0.50356 0.50751 0.51166
8491 0.51439 0.51662 0.51868 0.52100 0.52654 0.53052
8492 0.53286 0.53553 0.53882 0.54330 0.54606 0.54963
8493 0.55160 0.55657 0.56026 0.56216 0.56664 0.57205
8494 0.57359 0.57688 0.57932 0.58240 0.58473 0.59116
8495 0.59634 0.59805 0.60185 0.60715 0.61996 0.62229
8496 0.62587 0.63027 0.63986 0.64987 0.65324 0.65967
8497 0.66697 0.66903 0.67504 0.68179 0.69244 0.69840
8498 0.69986 0.70245 0.70944 0.72047 0.73160 0.73317
8499 0.74481 0.75120 0.75365 0.75507 0.76019 0.76889
8500 0.77279 0.77882 0.78101 0.78931 0.79561 0.80813
8501 0.80900 0.81397 0.81952 0.82132 0.83113 0.83956
8502 0.84229 0.84607 0.85159 0.85271 0.86920 0.87403
8503 0.88153 0.88309 0.89114 0.89954 0.90281 0.90915
8504 0.91724 0.91990 0.92816 0.93401 0.93704 0.94082
8505 0.94459 0.95179 0.95401 0.95768 0.96878 0.97203
8506 0.97513 0.97792 0.98393 0.98654 1.00008 1.00632
8507 1.01362 1.02172 1.03033 1.03319 1.03547 1.04402
8508 1.04570 1.05332 1.06629 1.07239 1.07965 1.09092
8509 1.09310 1.09631 1.10813 1.11288 1.11633 1.12617
8510 1.13148 1.13742 1.14657 1.15180 1.15437 1.16145
8511 1.16542 1.17324 1.17628 1.18392 1.18762 1.19920
8512 1.20850 1.21441 1.21672 1.22342 1.22654 1.24236
8513 1.24805 1.25020 1.25605 1.26017 1.26789 1.27345
8514 1.28824 1.29457 1.29914 1.30535 1.31678 1.32233
8515 1.32735 1.33284 1.34117 1.34589 1.35305 1.36428
8516 1.37099 1.37417 1.38474 1.39424 1.40964 1.41518
8517 1.43260 1.43311 1.43963 1.45127 1.46897 1.47844
8518 1.48882 1.49566 1.52427 1.53032 1.54496 1.54964
8519 1.55358 1.56063 1.56431 1.57277 1.57691 1.58337
8520 1.58469 1.59422 1.60153 1.60680 1.61027 1.61197
8521 1.61732 1.62402 1.63005 1.63542 1.63767 1.64758
8522 1.64818 1.65070 1.65388 1.65807 1.66441 1.66827
8523 1.67423 1.67872 1.68415 1.69034 1.69563 1.70215
8524 1.70363 1.70569 1.70983 1.71850 1.72106 1.72851
8525 1.73301 1.74385 1.74662 1.75231 1.75677 1.76723
8526 1.77466 1.77869 1.78260 1.79364 1.79596 1.79820
8527 1.81208 1.81459 1.82226 1.82512 1.82893 1.83197
8528 1.83844 1.84296 1.84395 1.84722 1.85181 1.85719
8529 1.86456 1.87183 1.87321 1.88437 1.89169 1.89465
8530 1.90399 1.90684 1.91396 1.92016 1.92436 1.93556
8531 1.93929 1.94400 1.95522 1.95902 1.96941 1.98050
8532 1.98984 1.99643 2.00178 2.01261 2.01987 2.02960
8533 2.03405 2.04594 2.05421 2.05780 2.06360 2.06908
8534 2.08357 2.08487 2.09015 2.10424 2.11064 2.12240
8535 2.12377 2.13066 2.13268 2.13645 2.14774 2.16051
8536 2.16496 2.16738 2.17608 2.19094 2.19861 2.20360
8537 2.22213 2.22326 2.23409 2.23982 2.25567 2.25965
8538 2.26280 2.26964 2.28173 2.28744 2.29722 2.31096
8539 2.31521 2.31931 2.33217 2.34164 2.34230 2.35099
8540 2.36712 2.37374 2.37848 2.38665 2.39127 2.40996
8541 2.41680 2.42461 2.43398 2.44046 2.44926 2.46046
8542 2.47601 2.47995 2.48738 2.48979 2.49290 2.49735
8543 2.50818 2.51555 2.52002 2.52768 2.53656 2.54874
8544 2.55327 2.56371 2.56909 2.57334 2.57984 2.58592
8545 2.59640 2.59940 2.60833 2.62210 2.63038 2.63748
8546 2.64129 2.64663 2.65024 2.65467 2.65901 2.67341
8547 2.67440 2.68438 2.68701 2.69088 2.69505 2.70122
8548 2.70430 2.71475 2.72027 2.72146 2.72855 2.73766
8549 2.74294 2.74515 2.75172 2.76456 2.76851 2.77840
8550 2.78124 2.78537 2.78850 2.79437 2.80342 2.80616
8551 2.80958 2.81246 2.81990 2.82325 2.82765 2.83792
8552 2.84423 2.84906 2.85607 2.86410 2.86704 2.87352
8553 2.87656 2.88524 2.89363 2.89562 2.91146 2.91419
8554 2.92395 2.92689 2.93476 2.94628 2.95031 2.95425
8555 2.95647 2.96803 2.97407 2.97941 2.98315 2.98879
8556 2.99950 3.00900 3.01509 3.03828 3.04049 3.04488
8557 3.05006 3.06373 3.06932 3.08560 3.08874 3.10125
8558 3.10725 3.11280 3.12194 3.12957 3.13757 3.14269
8559 3.15728 3.16783 3.17333 3.17478 3.17780 3.18609
8560 3.20108 3.20402 3.21519 3.22560 3.23265 3.24251
8561 3.24498 3.25025 3.25586 3.26243 3.27118 3.27642
8562 3.28099 3.28487 3.28983 3.29560 3.30373 3.30545
8563 3.30925 3.31373 3.32198 3.32578 3.33284 3.34137
8564 3.34281 3.34733 3.35151 3.35299 3.35797 3.36196
8565 3.37339 3.37972 3.39070 3.39692 3.40541 3.40931
8566 3.41069 3.42236 3.42386 3.43006 3.43540 3.44215
8567 3.44673 3.45067 3.45367 3.46282 3.46817 3.47415
8568 3.48232 3.48413 3.49238 3.50303 3.50707 3.51522
8569 3.51996 3.52204 3.53559 3.54409 3.54739 3.55203
8570 3.55608 3.57150 3.57270 3.58756 3.59083 3.59609
8571 3.60060 3.61111 3.62151 3.62789 3.63566 3.64042
8572 3.64725 3.65431 3.65664 3.66289 3.66940 3.67295
8573 3.67835 3.68774 3.69372 3.69702 3.69811 3.70908
8574 3.72591 3.73345 3.75484 3.76633 3.77301 3.78298
8575 3.79118 3.79936 3.81574 3.82252 3.83667 3.84342
8576 3.84766 3.86379 3.86917 3.87305 3.88557 3.89446
8577 3.89522 3.91346 3.92764 3.94586 3.95068 3.98278
8578 3.98407 3.98976 4.00968 4.02409 4.02963 4.05085
8579 4.05745 4.06366 4.06685 4.08569 4.09481 4.10572
8580 4.10724 4.13760 4.13908 4.17098 4.18574 4.19538
8581 4.19992 4.20386 4.21172 4.24320 4.25739 4.26065
8582 4.26419 4.26729 4.26933 4.27928 4.28897 4.29942
8583 4.31350 4.32321 4.32925 4.33403 4.33893 4.35103
8584 4.35861 4.36847 4.37291 4.38470 4.39900 4.40386
8585 4.40963 4.41378 4.42566 4.42970 4.43971 4.44430
8586 4.45985 4.46775 4.49021 4.49448 4.53241 4.53555
8587 4.56412 4.57196 4.60034 4.61022 4.61533 4.62384
8588 4.64657 4.66578 4.68753 4.70220 4.71722 4.74318
8589 4.76523 4.77028 4.77513 4.79689 4.81006 4.82295
8590 4.83516 4.84977 4.88099 4.90977 4.91332 4.95107
8591 4.95415 4.96639 4.99183 5.01548 5.02020 5.03676
8592 5.05847 5.07955 5.16015 5.19983 5.21740 5.25256
8593 5.36634 5.41360 5.42415 5.45952 5.48422 5.50592
8594 5.51973 5.53875 5.54193 5.59928 5.66065 5.75687
8595 5.76348 5.81138 5.82679 5.83238 5.87032 5.89605
8596 5.91540 5.93903 6.12450 6.15292 6.16937 6.20715
8597 6.22584 6.26283 6.37491 6.43162 6.63419 6.65795
8598 6.68103 6.70123 6.72756 6.83274 6.85869 6.90292
8599 6.91163 6.92494 6.96266 6.97410 7.02614 7.16236
8600 7.23152 7.25260 7.29263 7.36715 7.37959 7.41386
8601 7.74694 22.35433 22.39164 22.43535 22.52980 22.55216
8602 22.58364 22.60201 22.62536 22.66214 22.69659 22.72211
8603 22.75877 22.77348 22.86982 22.95433 23.00294 23.20723
8604 23.49206 44.19595 44.27700 44.46105
8605 --------------------------------------------------------------
8606
8607 Ground-State Mulliken Net Atomic Charges
8608
8609 Atom Charge (a.u.)
8610 ----------------------------------------
8611 1 Br -0.577628
8612 2 Mg 0.818253
8613 3 O -0.383113
8614 4 C -0.065721
8615 5 H 0.173703
8616 6 H 0.109735
8617 7 C -0.045909
8618 8 H 0.115494
8619 9 H 0.149877
8620 10 C -0.184067
8621 11 H 0.122113
8622 12 H 0.122576
8623 13 C -0.203249
8624 14 H 0.124501
8625 15 H 0.115049
8626 16 O -0.395726
8627 17 C -0.072001
8628 18 H 0.171970
8629 19 H 0.097384
8630 20 C -0.056955
8631 21 H 0.167725
8632 22 H 0.100313
8633 23 C -0.162295
8634 24 H 0.101677
8635 25 H 0.128259
8636 26 C -0.183648
8637 27 H 0.139788
8638 28 H 0.108655
8639 29 C -0.755458
8640 30 H 0.148502
8641 31 C 0.020074
8642 32 H 0.155138
8643 33 C 0.042905
8644 34 H 0.143914
8645 35 C 0.121771
8646 36 C -0.239507
8647 37 H 0.144436
8648 38 C -0.123015
8649 39 H 0.111717
8650 40 C -0.125363
8651 41 H 0.108754
8652 42 C -0.119051
8653 43 H 0.105740
8654 44 C -0.208779
8655 45 H 0.142402
8656 46 O -0.382674
8657 47 C -0.189555
8658 48 H 0.114076
8659 49 H 0.120321
8660 50 H 0.126895
8661 ----------------------------------------
8662 Sum of atomic charges = 0.000000
8663
8664 -----------------------------------------------------------------
8665 Cartesian Multipole Moments
8666 -----------------------------------------------------------------
8667 Charge (ESU x 10^10)
8668 0.0000
8669 Dipole Moment (Debye)
8670 X -6.3618 Y 1.9885 Z 4.7243
8671 Tot 8.1698
8672 Quadrupole Moments (Debye-Ang)
8673 XX -131.0112 XY -10.3324 YY -154.8273
8674 XZ 1.0573 YZ -5.8999 ZZ -154.9381
8675 Octopole Moments (Debye-Ang^2)
8676 XXX -199.6192 XXY -3.0468 XYY -14.2286
8677 YYY -54.4554 XXZ -0.1503 XYZ 24.3882
8678 YYZ 23.8290 XZZ -17.9271 YZZ -25.8563
8679 ZZZ 27.2860
8680 Hexadecapole Moments (Debye-Ang^3)
8681 XXXX -8360.2627 XXXY -77.2386 XXYY -1880.9126
8682 XYYY 121.2658 YYYY -2517.7003 XXXZ -47.1608
8683 XXYZ 37.3021 XYYZ -88.2852 YYYZ -43.6123
8684 XXZZ -1844.3668 XYZZ 8.3535 YYZZ -726.2758
8685 XZZZ -232.6135 YZZZ -77.0029 ZZZZ -1808.0903
8686 -----------------------------------------------------------------
8687 Calculating analytic gradient of the SCF energy
8688 Gradient of SCF Energy
8689 1 2 3 4 5 6
8690 1 0.0001505 0.0000990 0.0002245 -0.0002066 0.0000187 0.0000263
8691 2 0.0001076 -0.0003636 0.0000531 -0.0000799 -0.0000342 0.0000359
8692 3 -0.0000022 0.0002110 0.0000375 -0.0003294 0.0000284 0.0000013
8693 7 8 9 10 11 12
8694 1 0.0000325 -0.0000197 -0.0000011 0.0001052 0.0000090 -0.0000107
8695 2 -0.0001207 -0.0000056 0.0000712 -0.0000776 -0.0000208 0.0000015
8696 3 0.0001904 -0.0000199 0.0000106 -0.0000038 -0.0000030 -0.0000032
8697 13 14 15 16 17 18
8698 1 -0.0000185 0.0000104 0.0000031 -0.0004513 0.0000175 0.0000440
8699 2 0.0000486 -0.0000030 0.0000286 0.0004811 0.0000937 -0.0000661
8700 3 0.0000481 -0.0000123 0.0000017 0.0001621 -0.0003029 0.0001300
8701 19 20 21 22 23 24
8702 1 -0.0000580 -0.0001344 0.0000222 0.0000099 -0.0001350 0.0001966
8703 2 -0.0002115 0.0000812 0.0000527 -0.0000245 -0.0000988 0.0000085
8704 3 0.0000038 0.0001049 -0.0000194 -0.0000673 0.0002256 -0.0001175
8705 25 26 27 28 29 30
8706 1 -0.0001907 0.0002825 0.0000414 -0.0000060 0.0006068 0.0000708
8707 2 0.0000151 -0.0000996 -0.0001184 0.0000530 0.0000178 0.0002675
8708 3 -0.0000599 -0.0001458 0.0000981 0.0001152 0.0003950 0.0000138
8709 31 32 33 34 35 36
8710 1 -0.0007092 0.0002006 0.0006932 -0.0000891 -0.0002246 0.0000572
8711 2 -0.0005862 0.0001344 -0.0008245 0.0002532 0.0002481 -0.0000631
8712 3 -0.0003587 0.0000240 -0.0003206 0.0000311 -0.0001377 0.0000293
8713 37 38 39 40 41 42
8714 1 -0.0001116 -0.0000848 0.0000014 0.0000320 0.0000172 -0.0000923
8715 2 0.0001169 0.0000378 0.0000087 -0.0000442 0.0000434 0.0000862
8716 3 0.0000185 0.0000633 0.0000090 -0.0000804 0.0000168 0.0000413
8717 43 44 45 46 47 48
8718 1 0.0000214 0.0001958 -0.0000504 -0.0007155 -0.0001696 0.0001467
8719 2 -0.0000274 -0.0000913 0.0000446 -0.0003885 0.0006123 0.0005186
8720 3 -0.0000211 0.0001091 -0.0000456 -0.0007023 0.0005583 0.0000474
8721 49 50
8722 1 -0.0000259 0.0001688
8723 2 -0.0000671 -0.0001050
8724 3 -0.0000012 0.0000286
8725 Max gradient component = 8.245E-04
8726 RMS gradient = 2.157E-04
8727 Gradient time: CPU 1788.68 s wall 114.69 s
8728
8729 Step 18 :
8730 Energy is -3702.2789631844
8731 Maximum Tolerance Converged?
8732 Gradient 7.53136987e-04 5.00000000e-05 false
8733 Displacement 4.57464527e-02 1.20000000e-03 false
8734 Energy change 1.22483416e-04 1.00000000e-06 false
8735
8736
8737 OPTIMIZATION CYCLE: 19
8738
8739 Scaling Magnitude of Eigenvalues
8740 Minimum: -25.00000000 Maximum: 25.00000000
8741 144 Hessian Eigenvalues to form next step
8742 0.00175484 0.00358708 0.00498627 0.00599594 0.00669766
8743 0.00675786 0.00786534 0.00977505 0.01132835 0.01156558
8744 0.01394973 0.01736212 0.01902010 0.02035372 0.02111013
8745 0.02152445 0.02180988 0.02243057 0.02272990 0.02298880
8746 0.02309624 0.02326407 0.02339498 0.02606670 0.02705762
8747 0.02719033 0.03039615 0.03283274 0.03554524 0.03646078
8748 0.03902353 0.04224017 0.04479045 0.04690866 0.04818368
8749 0.05060489 0.05156265 0.05184109 0.05209618 0.05313798
8750 0.05539559 0.05653366 0.05673384 0.05809590 0.05855933
8751 0.06120448 0.06229574 0.06284987 0.06370701 0.06396718
8752 0.06860346 0.06942402 0.06957547 0.07000795 0.07090910
8753 0.08739021 0.08773300 0.08855995 0.08923777 0.08997110
8754 0.09089675 0.09636524 0.09736159 0.09962180 0.10392465
8755 0.10627796 0.10942189 0.11410720 0.11463515 0.11629788
8756 0.12236261 0.12917857 0.13090359 0.15652639 0.15985932
8757 0.15998876 0.16006098 0.16053647 0.16082883 0.16247971
8758 0.16829132 0.17009371 0.17786789 0.18295023 0.18705346
8759 0.20251390 0.20553177 0.21206148 0.21979824 0.22043489
8760 0.23571651 0.24729284 0.25305580 0.26328153 0.27263463
8761 0.27881280 0.28092789 0.28315253 0.29767081 0.29858726
8762 0.30032184 0.31398184 0.32235392 0.32579778 0.32597134
8763 0.32765334 0.33181039 0.34261899 0.34317767 0.34385633
8764 0.34455017 0.34694247 0.34752326 0.34755125 0.34839386
8765 0.34904555 0.34944879 0.34970296 0.35000769 0.35020225
8766 0.35032354 0.35058787 0.35237646 0.35683292 0.35688219
8767 0.35701988 0.35774546 0.35926940 0.36445859 0.36671928
8768 0.36865516 0.37355391 0.37570218 0.37937109 0.40185908
8769 0.41075261 0.43892256 0.44125097 0.45789520 0.46635111
8770 0.48445524 0.50478631 0.52132981 0.59370800
8771
8772 Minimum Search taking a RFO step
8773 Searching for Lambda that minimizes along all modes
8774 Value of Lambda -0.00009833
8775 Norm of Stepsize 0.15998387
8776 RMS of Stepsize 0.01333199
8777
8778 Performing Iterative Coordinate Back-Transformation
8779
8780 Starting from Previous Position
8781
8782 iter: 0 rms: 2.9949991467e-02 maxdev: 8.9481592715e-02
8783 iter: 1 rms: 3.3300698090e-04 maxdev: 1.1861102509e-03
8784 iter: 2 rms: 4.0888399155e-08 maxdev: 2.7936724073e-07 Success!
8785
8786 Finished Iterative Coordinate Back-Transformation
8787 ----------------------------------------------------------------
8788 Standard Nuclear Orientation (Angstroms)
8789 I Atom X Y Z
8790 ----------------------------------------------------------------
8791 1 Br -1.2318874873 -1.7361779232 -1.7460392260
8792 2 Mg -1.4024766947 0.1942600633 -0.2471480446
8793 3 O -3.4416026429 0.5008673891 -0.0334979735
8794 4 C -4.4826830997 -0.2044708395 -0.7344521744
8795 5 H -4.0011095797 -0.8730973727 -1.4451379844
8796 6 H -5.0560437440 -0.7921349265 -0.0112363699
8797 7 C -3.9131359788 1.8062835611 0.3659137626
8798 8 H -3.9179563521 1.8536688958 1.4553845096
8799 9 H -3.2010298409 2.5376972153 -0.0179661827
8800 10 C -5.3187397906 0.8975478938 -1.3493783697
8801 11 H -6.3224448535 0.5638576425 -1.6070705393
8802 12 H -4.8347317304 1.2712074773 -2.2532241875
8803 13 C -5.3058966257 1.9550597136 -0.2446664184
8804 14 H -5.4779977646 2.9631682015 -0.6169851651
8805 15 H -6.0741941077 1.7335716799 0.4975159918
8806 16 O -0.9933609790 -0.5281119203 1.6365722547
8807 17 C 0.0820333049 -0.0137908084 2.4468402486
8808 18 H 0.3763251819 0.9564485611 2.0536574303
8809 19 H -0.3009404686 0.1008121264 3.4654328754
8810 20 C -1.0323152237 -1.9402232704 1.9033341344
8811 21 H -1.6067254426 -2.4149638191 1.1106199850
8812 22 H -1.5306890672 -2.0873040579 2.8665046370
8813 23 C 1.1769406146 -1.0759565378 2.3699558465
8814 24 H 1.6815530466 -1.1846836398 3.3286489021
8815 25 H 1.9255837679 -0.7999056288 1.6304401364
8816 26 C 0.4316486130 -2.3598205711 1.9429170945
8817 27 H 0.7505631147 -2.6761316561 0.9506358958
8818 28 H 0.5878453810 -3.1878914927 2.6326555165
8819 29 C -0.4341529602 2.0698566016 -0.6644225435
8820 30 H -0.4478874071 2.8045295763 0.1399989561
8821 31 C 0.8740456227 1.4791434329 -0.9196074745
8822 32 H 0.9685829919 0.9168818678 -1.8438423252
8823 33 C 1.9461049091 1.4569332726 -0.1061204919
8824 34 H -0.8953931811 2.4779214842 -1.5665960950
8825 35 C 3.1519730132 0.6401279797 -0.2948067303
8826 36 C 3.2026298285 -0.4073365379 -1.2240197478
8827 37 H 2.3278276390 -0.6510688184 -1.8135847489
8828 38 C 4.3462064662 -1.1682607703 -1.3789831951
8829 39 H 4.3537396966 -1.9725508111 -2.1044851125
8830 40 C 5.4708715453 -0.9227443681 -0.6017693761
8831 41 H 6.3627368440 -1.5244800970 -0.7215422316
8832 42 C 5.4274324256 0.0921414631 0.3397559089
8833 43 H 6.2902399196 0.2894593725 0.9645463107
8834 44 C 4.2841696326 0.8606921088 0.4943836867
8835 45 H 4.2588372705 1.6368093880 1.2468935420
8836 46 O 1.9260140020 2.2128718779 1.0628605404
8837 47 C 2.2329748762 3.5768054321 0.8550010429
8838 48 H 2.1475345962 4.0770349735 1.8198874358
8839 49 H 3.2539026635 3.6953523199 0.4761293841
8840 50 H 1.5395241737 4.0353791732 0.1440964161
8841 ----------------------------------------------------------------
8842 Molecular Point Group C1 NOp = 1
8843 Largest Abelian Subgroup C1 NOp = 1
8844 Nuclear Repulsion Energy = 2669.64843903 hartrees
8845 There are 103 alpha and 103 beta electrons
8846 Applying Cartesian multipole field
8847 Component Value
8848 --------- -----
8849 (2,0,0) 1.00000E-12
8850 (0,2,0) 2.00000E-11
8851 (0,0,2) -3.00000E-11
8852 Nucleus-field energy = 3.8048957504e-09 hartrees
8853 Requested basis set is def2-TZVP
8854 There are 367 shells and 893 basis functions
8855 A cutoff of 1.0D-12 yielded 43654 shell pairs
8856 There are 246638 function pairs ( 308245 Cartesian)
8857 Smallest overlap matrix eigenvalue = 7.22E-06
8858 Guess MOs from SCF MO coefficient file
8859
8860 -----------------------------------------------------------------------
8861 General SCF calculation program by
8862 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
8863 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
8864 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
8865 Bang C. Huynh
8866 -----------------------------------------------------------------------
8867 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
8868 Correlation: 1.0000 wB97X-D
8869 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
8870 Dispersion: Grimme D
8871 A restricted SCF calculation will be
8872 performed using DIIS
8873 SCF converges when DIIS error is below 1.0e-08
8874 ---------------------------------------
8875 Cycle Energy DIIS error
8876 ---------------------------------------
8877 1 -3702.2777171289 9.99e-05
8878 2 -3702.2789686448 1.71e-05
8879 3 -3702.2790403415 4.66e-06
8880 4 -3702.2790426540 4.11e-06
8881 5 -3702.2790439498 5.45e-07
8882 6 -3702.2790439868 1.98e-07
8883 7 -3702.2790439925 6.99e-08
8884 8 -3702.2790439931 2.50e-08
8885 9 -3702.2790439931 9.23e-09 Convergence criterion met
8886 ---------------------------------------
8887 SCF time: CPU 5860.71s wall 378.00s
8888 SCF energy = -3702.27904399
8889 Total energy = -3702.27904399
8890
8891 --------------------------------------------------------------
8892
8893 Orbital Energies (a.u.)
8894 --------------------------------------------------------------
8895
8896 Alpha MOs
8897 -- Occupied --
8898 -483.04632 -62.59563 -56.38468 -56.38416 -56.38413 -46.92349
8899 -19.30755 -19.30133 -19.24671 -10.35996 -10.35433 -10.34503
8900 -10.33941 -10.31298 -10.31234 -10.30881 -10.29869 -10.28795
8901 -10.28453 -10.27968 -10.26905 -10.26836 -10.26629 -10.26525
8902 -10.26449 -10.26396 -10.22742 -8.73686 -6.55205 -6.55029
8903 -6.55022 -3.18324 -2.65696 -2.65640 -2.65634 -2.65491
8904 -2.65490 -1.91503 -1.91466 -1.91205 -1.18671 -1.18040
8905 -1.13476 -0.94393 -0.91869 -0.89303 -0.87476 -0.87278
8906 -0.85493 -0.83015 -0.82504 -0.78538 -0.78326 -0.72756
8907 -0.72357 -0.72064 -0.71548 -0.69787 -0.68549 -0.66860
8908 -0.63349 -0.62650 -0.61896 -0.61795 -0.60232 -0.60023
8909 -0.56513 -0.56181 -0.55172 -0.54283 -0.54102 -0.53723
8910 -0.52524 -0.52378 -0.51540 -0.50993 -0.49959 -0.49714
8911 -0.48497 -0.48274 -0.46662 -0.46315 -0.45733 -0.45483
8912 -0.44747 -0.44570 -0.44273 -0.43824 -0.43174 -0.41698
8913 -0.41346 -0.41186 -0.39631 -0.39457 -0.38923 -0.37716
8914 -0.35183 -0.34308 -0.32570 -0.32354 -0.31993 -0.31431
8915 -0.23407
8916 -- Virtual --
8917 0.05133 0.07195 0.07676 0.09807 0.10681 0.11584
8918 0.12208 0.12568 0.13348 0.13780 0.13948 0.14444
8919 0.15045 0.15155 0.15320 0.15750 0.15986 0.16895
8920 0.17242 0.17626 0.17748 0.18129 0.18692 0.18736
8921 0.18935 0.19188 0.19914 0.20177 0.20489 0.20687
8922 0.21042 0.21262 0.21590 0.22154 0.22592 0.22777
8923 0.23537 0.23902 0.24857 0.24892 0.25342 0.26011
8924 0.26280 0.26560 0.27422 0.27442 0.27782 0.28183
8925 0.29085 0.29555 0.30025 0.30064 0.30477 0.30736
8926 0.30996 0.31546 0.32271 0.32331 0.32474 0.33013
8927 0.33564 0.33974 0.34117 0.35055 0.35543 0.35764
8928 0.36430 0.36660 0.36889 0.37260 0.38355 0.38681
8929 0.39269 0.39530 0.39979 0.40155 0.40597 0.41041
8930 0.41348 0.42464 0.42684 0.42984 0.43397 0.43562
8931 0.44403 0.44750 0.44968 0.45202 0.45712 0.45911
8932 0.46183 0.46517 0.46750 0.47537 0.47726 0.47805
8933 0.48178 0.48615 0.48973 0.49101 0.49372 0.49573
8934 0.49674 0.49864 0.50083 0.50347 0.50802 0.51161
8935 0.51381 0.51664 0.51885 0.52093 0.52659 0.53004
8936 0.53278 0.53558 0.53887 0.54349 0.54597 0.54962
8937 0.55141 0.55680 0.56001 0.56244 0.56688 0.57254
8938 0.57391 0.57685 0.57954 0.58226 0.58504 0.59127
8939 0.59567 0.59769 0.60126 0.60650 0.62044 0.62237
8940 0.62571 0.63018 0.63969 0.65014 0.65276 0.65956
8941 0.66649 0.66855 0.67378 0.68234 0.69209 0.69778
8942 0.69877 0.70283 0.70958 0.72040 0.73125 0.73250
8943 0.74426 0.75092 0.75381 0.75425 0.76113 0.76902
8944 0.77193 0.77894 0.78051 0.78872 0.79532 0.80808
8945 0.80863 0.81474 0.81943 0.82021 0.83089 0.84004
8946 0.84264 0.84526 0.85068 0.85266 0.86818 0.87462
8947 0.88272 0.88323 0.89141 0.90064 0.90334 0.90889
8948 0.91717 0.91959 0.92808 0.93398 0.93645 0.93985
8949 0.94434 0.95150 0.95279 0.95772 0.96897 0.97169
8950 0.97529 0.97833 0.98417 0.98713 0.99957 1.00593
8951 1.01300 1.02130 1.03140 1.03312 1.03428 1.04471
8952 1.04609 1.05285 1.06642 1.07312 1.07961 1.09196
8953 1.09290 1.09740 1.10823 1.11352 1.11740 1.12683
8954 1.13133 1.13848 1.14692 1.15228 1.15439 1.16195
8955 1.16547 1.17332 1.17756 1.18318 1.18708 1.19947
8956 1.20820 1.21362 1.21654 1.22370 1.22534 1.24296
8957 1.24767 1.24984 1.25585 1.25979 1.26775 1.27297
8958 1.28873 1.29331 1.29875 1.30513 1.31609 1.32189
8959 1.32677 1.33384 1.34146 1.34619 1.35213 1.36426
8960 1.37168 1.37496 1.38418 1.39311 1.40947 1.41469
8961 1.43309 1.43492 1.43905 1.45162 1.46898 1.47624
8962 1.48900 1.49592 1.52382 1.52998 1.54459 1.54958
8963 1.55358 1.56058 1.56372 1.57247 1.57667 1.58323
8964 1.58494 1.59392 1.60193 1.60688 1.61044 1.61149
8965 1.61745 1.62380 1.63027 1.63583 1.63761 1.64782
8966 1.64840 1.65120 1.65374 1.65797 1.66487 1.66799
8967 1.67419 1.67853 1.68400 1.69073 1.69537 1.70152
8968 1.70356 1.70526 1.70982 1.71809 1.72153 1.72868
8969 1.73222 1.74359 1.74668 1.75145 1.75665 1.76708
8970 1.77375 1.77847 1.78269 1.79303 1.79600 1.79874
8971 1.81122 1.81443 1.82226 1.82479 1.82877 1.83177
8972 1.83943 1.84262 1.84375 1.84663 1.85124 1.85742
8973 1.86413 1.87099 1.87321 1.88458 1.89086 1.89425
8974 1.90300 1.90819 1.91519 1.92026 1.92455 1.93488
8975 1.93961 1.94395 1.95630 1.95844 1.96907 1.98125
8976 1.99021 1.99723 2.00173 2.01226 2.01997 2.02913
8977 2.03382 2.04664 2.05359 2.05696 2.06365 2.06925
8978 2.08393 2.08533 2.09051 2.10385 2.11016 2.12256
8979 2.12438 2.13017 2.13258 2.13586 2.14606 2.16083
8980 2.16395 2.16736 2.17607 2.18989 2.19878 2.20375
8981 2.22125 2.22323 2.23439 2.23975 2.25585 2.25966
8982 2.26261 2.27247 2.28126 2.28774 2.29697 2.31083
8983 2.31585 2.31908 2.33209 2.34176 2.34281 2.35083
8984 2.36664 2.37298 2.37885 2.38665 2.39111 2.41044
8985 2.41726 2.42458 2.43359 2.43884 2.44943 2.45865
8986 2.47592 2.48011 2.48762 2.48985 2.49194 2.49662
8987 2.50858 2.51533 2.51983 2.52756 2.53668 2.54914
8988 2.55321 2.56419 2.56888 2.57271 2.58020 2.58569
8989 2.59760 2.59964 2.60794 2.62251 2.62911 2.63798
8990 2.64127 2.64695 2.64986 2.65494 2.65839 2.67328
8991 2.67479 2.68408 2.68645 2.69102 2.69466 2.70156
8992 2.70414 2.71443 2.71988 2.72167 2.72874 2.73767
8993 2.74332 2.74497 2.75186 2.76509 2.76821 2.77853
8994 2.78088 2.78508 2.78845 2.79414 2.80333 2.80730
8995 2.80948 2.81199 2.81989 2.82414 2.82722 2.83743
8996 2.84441 2.84824 2.85518 2.86388 2.86704 2.87319
8997 2.87679 2.88534 2.89322 2.89631 2.91058 2.91333
8998 2.92533 2.92652 2.93424 2.94599 2.95075 2.95330
8999 2.95576 2.96766 2.97354 2.97867 2.98357 2.98847
9000 2.99899 3.00794 3.01490 3.03855 3.04082 3.04468
9001 3.04958 3.06196 3.06897 3.08544 3.08953 3.10094
9002 3.10792 3.11300 3.12121 3.12921 3.13811 3.14347
9003 3.15750 3.16856 3.17344 3.17530 3.17816 3.18592
9004 3.20065 3.20557 3.21530 3.22526 3.23258 3.24274
9005 3.24513 3.25036 3.25584 3.26281 3.27034 3.27597
9006 3.28073 3.28573 3.29002 3.29533 3.30297 3.30536
9007 3.30857 3.31353 3.32166 3.32377 3.33286 3.34298
9008 3.34345 3.34857 3.35211 3.35427 3.35770 3.36243
9009 3.37422 3.37962 3.39074 3.39740 3.40587 3.40906
9010 3.41032 3.42216 3.42320 3.43070 3.43467 3.44131
9011 3.44630 3.45070 3.45406 3.46210 3.46882 3.47436
9012 3.48187 3.48588 3.49200 3.50326 3.50676 3.51512
9013 3.52039 3.52193 3.53561 3.54377 3.54714 3.55128
9014 3.55545 3.57140 3.57272 3.58690 3.59146 3.59549
9015 3.60096 3.61137 3.62171 3.62744 3.63556 3.64073
9016 3.64749 3.65482 3.65711 3.66222 3.66878 3.67404
9017 3.67814 3.68730 3.69441 3.69690 3.69854 3.71056
9018 3.72614 3.73359 3.75491 3.76637 3.77333 3.78267
9019 3.79072 3.79889 3.81495 3.82246 3.83619 3.84251
9020 3.84715 3.86436 3.87007 3.87297 3.88599 3.89426
9021 3.89475 3.91202 3.92580 3.94607 3.95059 3.98393
9022 3.98402 3.98998 4.00989 4.02492 4.03020 4.05031
9023 4.05798 4.06460 4.06603 4.08597 4.09450 4.10561
9024 4.10698 4.13775 4.13932 4.17087 4.18618 4.19633
9025 4.19995 4.20358 4.21097 4.24095 4.25794 4.26066
9026 4.26406 4.26735 4.26958 4.27965 4.28946 4.29909
9027 4.31377 4.32281 4.32860 4.33338 4.33821 4.35165
9028 4.35704 4.36792 4.37315 4.38505 4.39759 4.40356
9029 4.40887 4.41402 4.42505 4.42944 4.43996 4.44583
9030 4.46007 4.46842 4.48928 4.49478 4.53312 4.53437
9031 4.56421 4.57196 4.60045 4.61027 4.61563 4.62473
9032 4.64716 4.66556 4.68712 4.70212 4.71867 4.74297
9033 4.76570 4.77057 4.77558 4.79736 4.81007 4.82334
9034 4.83519 4.84928 4.88184 4.90918 4.91293 4.95071
9035 4.95310 4.96682 4.99162 5.01540 5.02012 5.03680
9036 5.05837 5.08176 5.15941 5.19939 5.21570 5.25235
9037 5.36654 5.41430 5.42403 5.45904 5.48462 5.50640
9038 5.52013 5.53892 5.54217 5.60041 5.66135 5.75682
9039 5.76484 5.81163 5.82652 5.83195 5.87138 5.89562
9040 5.91489 5.93868 6.12430 6.15258 6.16893 6.20599
9041 6.22473 6.26395 6.37418 6.43232 6.63373 6.65803
9042 6.68143 6.70153 6.72797 6.83130 6.85972 6.90241
9043 6.91173 6.92426 6.96189 6.97429 7.02668 7.16189
9044 7.23121 7.25269 7.29176 7.36862 7.38001 7.41325
9045 7.74654 22.35509 22.39123 22.43415 22.53011 22.55299
9046 22.58350 22.60241 22.62467 22.66249 22.69549 22.72100
9047 22.75809 22.77407 22.87063 22.95594 23.00300 23.20754
9048 23.49217 44.19613 44.27740 44.46214
9049 --------------------------------------------------------------
9050
9051 Ground-State Mulliken Net Atomic Charges
9052
9053 Atom Charge (a.u.)
9054 ----------------------------------------
9055 1 Br -0.578199
9056 2 Mg 0.819603
9057 3 O -0.382785
9058 4 C -0.065104
9059 5 H 0.173465
9060 6 H 0.109436
9061 7 C -0.045622
9062 8 H 0.115611
9063 9 H 0.150007
9064 10 C -0.184241
9065 11 H 0.122035
9066 12 H 0.122664
9067 13 C -0.203292
9068 14 H 0.124601
9069 15 H 0.114996
9070 16 O -0.396315
9071 17 C -0.071687
9072 18 H 0.171907
9073 19 H 0.097641
9074 20 C -0.057093
9075 21 H 0.167831
9076 22 H 0.100521
9077 23 C -0.163390
9078 24 H 0.101013
9079 25 H 0.128474
9080 26 C -0.183354
9081 27 H 0.140158
9082 28 H 0.108903
9083 29 C -0.755829
9084 30 H 0.148991
9085 31 C 0.018923
9086 32 H 0.155048
9087 33 C 0.046185
9088 34 H 0.144496
9089 35 C 0.119070
9090 36 C -0.241998
9091 37 H 0.143775
9092 38 C -0.122065
9093 39 H 0.111841
9094 40 C -0.125872
9095 41 H 0.108800
9096 42 C -0.119152
9097 43 H 0.105831
9098 44 C -0.207788
9099 45 H 0.142694
9100 46 O -0.382335
9101 47 C -0.189445
9102 48 H 0.113659
9103 49 H 0.119542
9104 50 H 0.127843
9105 ----------------------------------------
9106 Sum of atomic charges = 0.000000
9107
9108 -----------------------------------------------------------------
9109 Cartesian Multipole Moments
9110 -----------------------------------------------------------------
9111 Charge (ESU x 10^10)
9112 0.0000
9113 Dipole Moment (Debye)
9114 X -6.3213 Y 1.9699 Z 4.7575
9115 Tot 8.1531
9116 Quadrupole Moments (Debye-Ang)
9117 XX -131.0689 XY -10.5012 YY -154.6881
9118 XZ 0.8613 YZ -5.9890 ZZ -155.2141
9119 Octopole Moments (Debye-Ang^2)
9120 XXX -199.0018 XXY -3.1265 XYY -13.9576
9121 YYY -55.3929 XXZ 0.7797 XYZ 24.3623
9122 YYZ 24.0338 XZZ -16.8576 YZZ -25.6793
9123 ZZZ 28.3713
9124 Hexadecapole Moments (Debye-Ang^3)
9125 XXXX -8370.7557 XXXY -76.8695 XXYY -1882.6228
9126 XYYY 123.3099 YYYY -2521.1107 XXXZ -57.6840
9127 XXYZ 35.4571 XYYZ -92.1580 YYYZ -45.8264
9128 XXZZ -1846.0336 XYZZ 8.6760 YYZZ -726.4259
9129 XZZZ -244.4757 YZZZ -78.5694 ZZZZ -1802.5629
9130 -----------------------------------------------------------------
9131 Calculating analytic gradient of the SCF energy
9132 Gradient of SCF Energy
9133 1 2 3 4 5 6
9134 1 0.0001044 0.0001653 0.0001891 -0.0001046 0.0000360 0.0000061
9135 2 0.0000851 -0.0000569 -0.0001809 0.0000532 -0.0000635 0.0000171
9136 3 0.0000079 0.0002164 -0.0000814 -0.0001914 0.0000170 -0.0000066
9137 7 8 9 10 11 12
9138 1 0.0001019 -0.0000349 0.0000001 0.0000403 0.0000033 -0.0000049
9139 2 -0.0000001 -0.0000122 0.0000318 -0.0000593 -0.0000120 0.0000089
9140 3 0.0001279 -0.0000004 0.0000372 0.0000002 -0.0000081 0.0000009
9141 13 14 15 16 17 18
9142 1 -0.0000160 0.0000087 0.0000004 -0.0005303 0.0002780 0.0000342
9143 2 0.0000209 -0.0000089 0.0000104 0.0003241 0.0001018 -0.0000330
9144 3 0.0000183 -0.0000048 -0.0000015 0.0001474 -0.0002796 0.0002564
9145 19 20 21 22 23 24
9146 1 -0.0000598 -0.0000804 -0.0000237 0.0000170 -0.0002115 0.0002232
9147 2 -0.0002062 -0.0000386 0.0000412 -0.0000414 -0.0000028 0.0000844
9148 3 0.0000143 0.0000552 -0.0000333 -0.0000433 0.0002190 -0.0001311
9149 25 26 27 28 29 30
9150 1 -0.0001977 0.0001579 0.0000593 -0.0000829 0.0000627 0.0000545
9151 2 -0.0000642 -0.0000509 -0.0001262 0.0000532 -0.0000423 0.0000629
9152 3 0.0000150 -0.0001566 0.0000963 0.0000832 0.0001104 -0.0000104
9153 31 32 33 34 35 36
9154 1 -0.0004353 0.0002401 0.0003206 -0.0000056 -0.0000993 0.0000891
9155 2 -0.0001931 0.0000541 -0.0000339 0.0000706 0.0000983 0.0000081
9156 3 -0.0000988 -0.0000379 -0.0004320 0.0000971 0.0001009 -0.0000816
9157 37 38 39 40 41 42
9158 1 -0.0000512 -0.0000950 -0.0000004 0.0000137 0.0000042 -0.0000405
9159 2 0.0000454 -0.0000066 -0.0000023 -0.0000155 0.0000168 0.0000020
9160 3 0.0000027 0.0000242 -0.0000001 0.0000300 -0.0000122 -0.0000730
9161 43 44 45 46 47 48
9162 1 -0.0000185 0.0000195 -0.0000542 -0.0002300 0.0000269 -0.0000696
9163 2 -0.0000027 0.0000704 0.0000486 -0.0000309 0.0001603 -0.0000369
9164 3 0.0000196 0.0000154 -0.0000417 0.0001395 -0.0001008 -0.0000138
9165 49 50
9166 1 0.0000980 0.0000917
9167 2 -0.0000737 -0.0000745
9168 3 0.0000194 -0.0000317
9169 Max gradient component = 5.303E-04
9170 RMS gradient = 1.193E-04
9171 Gradient time: CPU 1785.96 s wall 114.62 s
9172
9173 Step 19 :
9174 Energy is -3702.2790439931
9175 Maximum Tolerance Converged?
9176 Gradient 9.18090405e-04 5.00000000e-05 false
9177 Displacement 7.96004181e-02 1.20000000e-03 false
9178 Energy change 8.08086975e-05 1.00000000e-06 false
9179
9180
9181 OPTIMIZATION CYCLE: 20
9182
9183 Scaling Magnitude of Eigenvalues
9184 Minimum: -25.00000000 Maximum: 25.00000000
9185 144 Hessian Eigenvalues to form next step
9186 0.00051072 0.00342990 0.00513592 0.00612089 0.00657373
9187 0.00672091 0.00764216 0.00966676 0.01122286 0.01156492
9188 0.01392922 0.01734443 0.01833673 0.02030468 0.02089061
9189 0.02155087 0.02167815 0.02242309 0.02272185 0.02299990
9190 0.02310248 0.02327763 0.02339461 0.02607178 0.02701471
9191 0.02719894 0.03061301 0.03283310 0.03552162 0.03643872
9192 0.03903611 0.04220022 0.04619204 0.04761415 0.04818916
9193 0.05042549 0.05062828 0.05183417 0.05214987 0.05313691
9194 0.05518881 0.05646869 0.05678115 0.05810333 0.05855237
9195 0.06118435 0.06230577 0.06294515 0.06378955 0.06395752
9196 0.06860808 0.06933834 0.06955903 0.07003937 0.07075824
9197 0.08720316 0.08773020 0.08855361 0.08922454 0.09000989
9198 0.09092212 0.09624936 0.09735546 0.09958187 0.10446240
9199 0.10616149 0.10935008 0.11414525 0.11449031 0.11547097
9200 0.12318167 0.12898251 0.13098026 0.15668464 0.15991186
9201 0.15999050 0.16005928 0.16041280 0.16075229 0.16369131
9202 0.16888909 0.17459729 0.17791801 0.18240112 0.18914207
9203 0.20253467 0.20537274 0.21205475 0.21980578 0.22052915
9204 0.23436114 0.24351375 0.25487547 0.27218228 0.27851265
9205 0.28080268 0.28313108 0.29601044 0.29769386 0.29870047
9206 0.30714825 0.31676307 0.32350130 0.32585833 0.32678120
9207 0.32878945 0.34223680 0.34299968 0.34384238 0.34452683
9208 0.34687015 0.34706779 0.34752591 0.34797767 0.34839377
9209 0.34920566 0.34946063 0.34978250 0.35001221 0.35025233
9210 0.35037415 0.35114596 0.35277334 0.35683020 0.35688369
9211 0.35702816 0.35804952 0.36104926 0.36474323 0.36668026
9212 0.36924422 0.37500408 0.37760676 0.38147015 0.40325530
9213 0.41178469 0.44013228 0.44651924 0.45802748 0.46643067
9214 0.49313128 0.51264066 0.53716688 0.59372226
9215
9216 Minimum Search taking a RFO step
9217 Searching for Lambda that minimizes along all modes
9218 Value of Lambda -0.00024139
9219 Norm of Stepsize 0.52778612
9220 RMS of Stepsize 0.04398218
9221
9222 Performing Iterative Coordinate Back-Transformation
9223
9224 Starting from Previous Position
9225
9226 iter: 0 rms: 1.0556945771e-01 maxdev: 2.9131279556e-01
9227 iter: 1 rms: 3.9525271463e-03 maxdev: 1.4240789064e-02
9228 iter: 2 rms: 5.4010817741e-06 maxdev: 3.5393261504e-05
9229 iter: 3 rms: 2.6319279725e-11 maxdev: 2.1317314173e-10 Success!
9230
9231 Finished Iterative Coordinate Back-Transformation
9232 ----------------------------------------------------------------
9233 Standard Nuclear Orientation (Angstroms)
9234 I Atom X Y Z
9235 ----------------------------------------------------------------
9236 1 Br -1.3188813780 -1.7189023189 -1.8169158486
9237 2 Mg -1.4193617929 0.1945903096 -0.2882709742
9238 3 O -3.4458747379 0.5315619928 -0.0280981451
9239 4 C -4.5257917080 -0.1980741937 -0.6381673977
9240 5 H -4.0855983605 -0.9059949983 -1.3375868072
9241 6 H -5.0662798723 -0.7422430009 0.1422982755
9242 7 C -3.8844747789 1.8644421760 0.3182985017
9243 8 H -3.8266761501 1.9763420247 1.4015475789
9244 9 H -3.1898823457 2.5637442281 -0.1478520498
9245 10 C -5.3850777305 0.8782785034 -1.2667866199
9246 11 H -6.4028480702 0.5412091757 -1.4556400139
9247 12 H -4.9449801688 1.2001044895 -2.2121093631
9248 13 C -5.3080740627 1.9906212232 -0.2206329012
9249 14 H -5.4975292869 2.9796649563 -0.6334216629
9250 15 H -6.0345140548 1.8110573484 0.5733147956
9251 16 O -0.9768564159 -0.5640374833 1.5733041473
9252 17 C 0.0602101396 -0.0256919031 2.4185198120
9253 18 H 0.3424233424 0.9521295459 2.0349276002
9254 19 H -0.3592806181 0.0801524837 3.4233976922
9255 20 C -0.9689422141 -1.9815993825 1.8126070130
9256 21 H -1.5236464142 -2.4605727324 1.0085878254
9257 22 H -1.4634922509 -2.1653440859 2.7718619429
9258 23 C 1.1863327108 -1.0600141366 2.3817275513
9259 24 H 1.6148618218 -1.1979036740 3.3733654293
9260 25 H 1.9855530226 -0.7400401427 1.7170264307
9261 26 C 0.5078923344 -2.3410499989 1.8495822094
9262 27 H 0.8537699991 -2.5664819772 0.8411910771
9263 28 H 0.6925186395 -3.2118702412 2.4766162862
9264 29 C -0.4347445363 2.0576460370 -0.7154583234
9265 30 H -0.4620231086 2.8034960775 0.0781443288
9266 31 C 0.8783242703 1.4661890050 -0.9408325261
9267 32 H 0.9868080869 0.8939103858 -1.8576578831
9268 33 C 1.9382794045 1.4510509610 -0.1117568821
9269 34 H -0.8824008094 2.4481413461 -1.6316886560
9270 35 C 3.1481328510 0.6328111365 -0.2755730761
9271 36 C 3.2279779779 -0.4057150169 -1.2131646916
9272 37 H 2.3752683111 -0.6414232620 -1.8369797301
9273 38 C 4.3731915061 -1.1697196141 -1.3357918629
9274 39 H 4.4028189098 -1.9666976494 -2.0687728717
9275 40 C 5.4715808070 -0.9368614768 -0.5178289298
9276 41 H 6.3639800380 -1.5422736422 -0.6125359609
9277 42 C 5.3999189728 0.0700325552 0.4297187974
9278 43 H 6.2409555557 0.2591049577 1.0859373012
9279 44 C 4.2545881773 0.8420318350 0.5519526514
9280 45 H 4.2068342044 1.6107278014 1.3108254927
9281 46 O 1.9024277228 2.2153467937 1.0513150712
9282 47 C 2.2245394773 3.5728522423 0.8308157401
9283 48 H 2.0948611189 4.0893096299 1.7817217627
9284 49 H 3.2626184926 3.6817911589 0.4980715384
9285 50 H 1.5650090901 4.0194554286 0.0808460614
9286 ----------------------------------------------------------------
9287 Molecular Point Group C1 NOp = 1
9288 Largest Abelian Subgroup C1 NOp = 1
9289 Nuclear Repulsion Energy = 2667.15099314 hartrees
9290 There are 103 alpha and 103 beta electrons
9291 Applying Cartesian multipole field
9292 Component Value
9293 --------- -----
9294 (2,0,0) 1.00000E-12
9295 (0,2,0) 2.00000E-11
9296 (0,0,2) -3.00000E-11
9297 Nucleus-field energy = 4.0974764576e-09 hartrees
9298 Requested basis set is def2-TZVP
9299 There are 367 shells and 893 basis functions
9300 A cutoff of 1.0D-12 yielded 43678 shell pairs
9301 There are 246804 function pairs ( 308436 Cartesian)
9302 Smallest overlap matrix eigenvalue = 7.27E-06
9303 Guess MOs from SCF MO coefficient file
9304
9305 -----------------------------------------------------------------------
9306 General SCF calculation program by
9307 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
9308 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
9309 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
9310 Bang C. Huynh
9311 -----------------------------------------------------------------------
9312 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
9313 Correlation: 1.0000 wB97X-D
9314 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
9315 Dispersion: Grimme D
9316 A restricted SCF calculation will be
9317 performed using DIIS
9318 SCF converges when DIIS error is below 1.0e-08
9319 ---------------------------------------
9320 Cycle Energy DIIS error
9321 ---------------------------------------
9322 1 -3702.2631753150 3.53e-04
9323 2 -3702.2783418995 5.95e-05
9324 3 -3702.2792078016 1.72e-05
9325 4 -3702.2792369435 1.56e-05
9326 5 -3702.2792555657 1.73e-06
9327 6 -3702.2792560087 6.93e-07
9328 7 -3702.2792560799 2.36e-07
9329 8 -3702.2792560868 9.11e-08
9330 9 -3702.2792560879 3.17e-08
9331 10 -3702.2792560879 1.21e-08
9332 11 -3702.2792560881 4.71e-09 Convergence criterion met
9333 ---------------------------------------
9334 SCF time: CPU 7179.39s wall 463.00s
9335 SCF energy = -3702.27925609
9336 Total energy = -3702.27925609
9337
9338 --------------------------------------------------------------
9339
9340 Orbital Energies (a.u.)
9341 --------------------------------------------------------------
9342
9343 Alpha MOs
9344 -- Occupied --
9345 -483.04589 -62.59521 -56.38426 -56.38373 -56.38371 -46.92332
9346 -19.30735 -19.30112 -19.24719 -10.35984 -10.35422 -10.34439
9347 -10.33982 -10.31307 -10.31223 -10.30866 -10.29917 -10.28789
9348 -10.28474 -10.28059 -10.26969 -10.26912 -10.26692 -10.26582
9349 -10.26541 -10.26440 -10.22774 -8.73644 -6.55163 -6.54987
9350 -6.54980 -3.18309 -2.65655 -2.65598 -2.65592 -2.65449
9351 -2.65449 -1.91487 -1.91449 -1.91192 -1.18650 -1.18006
9352 -1.13566 -0.94461 -0.91874 -0.89330 -0.87515 -0.87265
9353 -0.85476 -0.83084 -0.82571 -0.78510 -0.78327 -0.72816
9354 -0.72341 -0.72053 -0.71539 -0.69788 -0.68623 -0.66921
9355 -0.63331 -0.62653 -0.61892 -0.61836 -0.60307 -0.60044
9356 -0.56473 -0.56163 -0.55212 -0.54337 -0.54110 -0.53751
9357 -0.52498 -0.52354 -0.51596 -0.51058 -0.49961 -0.49772
9358 -0.48522 -0.48323 -0.46654 -0.46343 -0.45760 -0.45475
9359 -0.44821 -0.44582 -0.44270 -0.43813 -0.43244 -0.41758
9360 -0.41386 -0.41220 -0.39654 -0.39468 -0.38881 -0.37739
9361 -0.35178 -0.34352 -0.32585 -0.32325 -0.31998 -0.31505
9362 -0.23457
9363 -- Virtual --
9364 0.05074 0.07181 0.07622 0.09825 0.10691 0.11594
9365 0.12182 0.12533 0.13330 0.13795 0.13941 0.14371
9366 0.15019 0.15180 0.15361 0.15764 0.15887 0.16885
9367 0.17212 0.17501 0.17840 0.18128 0.18645 0.18737
9368 0.18857 0.19290 0.19944 0.20229 0.20434 0.20754
9369 0.20902 0.21301 0.21554 0.22149 0.22481 0.22804
9370 0.23537 0.23856 0.24672 0.24984 0.25468 0.26108
9371 0.26235 0.26651 0.27258 0.27483 0.27632 0.28171
9372 0.29119 0.29416 0.29864 0.30054 0.30444 0.30722
9373 0.30959 0.31709 0.32171 0.32332 0.32420 0.32868
9374 0.33537 0.33867 0.34199 0.35002 0.35443 0.35662
9375 0.36480 0.36821 0.36950 0.37272 0.38314 0.38609
9376 0.39429 0.39531 0.39978 0.40192 0.40462 0.41064
9377 0.41378 0.42425 0.42756 0.42832 0.43415 0.43508
9378 0.44444 0.44811 0.44932 0.45211 0.45652 0.45894
9379 0.46176 0.46424 0.46806 0.47581 0.47789 0.47872
9380 0.48278 0.48707 0.48970 0.49073 0.49227 0.49513
9381 0.49651 0.49915 0.50233 0.50359 0.50946 0.51180
9382 0.51260 0.51628 0.51878 0.52188 0.52575 0.53008
9383 0.53189 0.53634 0.53802 0.54424 0.54502 0.54882
9384 0.55104 0.55786 0.55988 0.56311 0.56767 0.57259
9385 0.57497 0.57688 0.57997 0.58183 0.58555 0.59143
9386 0.59284 0.59605 0.60060 0.60522 0.61874 0.62219
9387 0.62655 0.63036 0.64030 0.64878 0.65186 0.65933
9388 0.66516 0.66953 0.67063 0.68404 0.68827 0.69394
9389 0.69707 0.70650 0.71129 0.71946 0.72868 0.73117
9390 0.74422 0.74969 0.75056 0.75405 0.76371 0.76817
9391 0.76977 0.77942 0.78003 0.78782 0.79323 0.80528
9392 0.81021 0.81525 0.81707 0.81971 0.82992 0.83817
9393 0.84160 0.84492 0.84970 0.85243 0.86707 0.87515
9394 0.88319 0.88820 0.89222 0.90251 0.90756 0.90848
9395 0.91673 0.91859 0.92666 0.93315 0.93526 0.93741
9396 0.94434 0.95073 0.95195 0.95816 0.96815 0.97225
9397 0.97531 0.97986 0.98606 0.98881 0.99945 1.00467
9398 1.01076 1.01958 1.03015 1.03227 1.03413 1.04342
9399 1.04811 1.05282 1.06764 1.07565 1.08079 1.09134
9400 1.09574 1.09978 1.10926 1.11472 1.12031 1.12802
9401 1.13106 1.14192 1.14791 1.15376 1.15488 1.16362
9402 1.16437 1.17477 1.18018 1.18233 1.18669 1.19763
9403 1.20674 1.20830 1.21963 1.22254 1.22428 1.24406
9404 1.24544 1.25149 1.25555 1.25954 1.26764 1.27156
9405 1.28793 1.29241 1.29772 1.30334 1.31453 1.32084
9406 1.32573 1.33453 1.34161 1.34646 1.35169 1.36292
9407 1.37347 1.37838 1.38226 1.39011 1.40770 1.41388
9408 1.43122 1.43944 1.44348 1.45197 1.46383 1.47113
9409 1.48985 1.49643 1.52235 1.52908 1.54287 1.54966
9410 1.55180 1.55929 1.56239 1.57155 1.57593 1.58280
9411 1.58817 1.59363 1.60160 1.60612 1.61074 1.61079
9412 1.61701 1.62349 1.63025 1.63681 1.63781 1.64840
9413 1.65029 1.65316 1.65447 1.65822 1.66507 1.66769
9414 1.67413 1.67784 1.68316 1.69206 1.69489 1.69864
9415 1.70265 1.70403 1.71129 1.71743 1.72279 1.72903
9416 1.73048 1.74285 1.74656 1.75137 1.75589 1.76629
9417 1.77046 1.77846 1.78466 1.79063 1.79644 1.80022
9418 1.80809 1.81312 1.82113 1.82434 1.82858 1.83118
9419 1.83771 1.84162 1.84441 1.84647 1.85116 1.85523
9420 1.86095 1.87109 1.87367 1.88511 1.88694 1.89223
9421 1.90067 1.91143 1.91685 1.91909 1.92621 1.93234
9422 1.94166 1.94392 1.95302 1.96058 1.96757 1.98275
9423 1.99143 2.00028 2.00671 2.01057 2.01991 2.02658
9424 2.03458 2.04951 2.05255 2.05586 2.06314 2.07114
9425 2.08193 2.08876 2.09227 2.10329 2.10839 2.12258
9426 2.12557 2.12640 2.13400 2.13661 2.14227 2.16078
9427 2.16232 2.16742 2.17564 2.18734 2.19844 2.20463
9428 2.21943 2.22373 2.23360 2.24043 2.25523 2.25880
9429 2.26248 2.27126 2.28228 2.28961 2.30064 2.31078
9430 2.31909 2.32131 2.33208 2.34208 2.34482 2.35176
9431 2.36780 2.37187 2.38109 2.38629 2.39172 2.41097
9432 2.41811 2.42435 2.43280 2.43446 2.44869 2.45437
9433 2.47591 2.48142 2.48708 2.48893 2.49047 2.49517
9434 2.51034 2.51474 2.51855 2.52728 2.53689 2.55024
9435 2.55405 2.56462 2.56890 2.57109 2.58203 2.58557
9436 2.59931 2.60171 2.60659 2.62000 2.62695 2.63716
9437 2.64100 2.64761 2.64890 2.65605 2.65709 2.67117
9438 2.67715 2.68251 2.68472 2.69028 2.69472 2.70242
9439 2.70426 2.71214 2.71926 2.72258 2.72967 2.73587
9440 2.74353 2.74426 2.75081 2.76666 2.76716 2.77753
9441 2.77808 2.78456 2.78941 2.79310 2.80188 2.80857
9442 2.81048 2.81136 2.81969 2.82423 2.82727 2.83627
9443 2.84469 2.84628 2.85276 2.86282 2.86568 2.87162
9444 2.87759 2.88540 2.89375 2.89842 2.90565 2.90992
9445 2.92532 2.92848 2.93615 2.94454 2.94972 2.95094
9446 2.95603 2.96543 2.97115 2.97645 2.98281 2.98861
9447 2.99852 3.00508 3.01490 3.03904 3.04005 3.04247
9448 3.04735 3.06212 3.06663 3.08352 3.09029 3.09952
9449 3.10972 3.11364 3.12045 3.12656 3.14006 3.14584
9450 3.15767 3.17015 3.17218 3.17727 3.17947 3.18473
9451 3.19875 3.21021 3.21735 3.22568 3.23210 3.24197
9452 3.24755 3.25130 3.25451 3.26339 3.26659 3.27345
9453 3.28072 3.28656 3.29184 3.29526 3.29789 3.30584
9454 3.30849 3.31377 3.31982 3.32113 3.33259 3.34377
9455 3.34559 3.35142 3.35281 3.35923 3.36155 3.36438
9456 3.37477 3.37962 3.39008 3.40001 3.40561 3.40839
9457 3.40869 3.41981 3.42347 3.43155 3.43272 3.43833
9458 3.44526 3.44926 3.45537 3.45877 3.47082 3.47473
9459 3.48024 3.49055 3.49207 3.50189 3.50521 3.51580
9460 3.52155 3.52252 3.53461 3.53895 3.54571 3.54899
9461 3.55608 3.57084 3.57297 3.58731 3.59040 3.59304
9462 3.60525 3.61252 3.62204 3.62595 3.63597 3.64028
9463 3.64834 3.65605 3.65790 3.66177 3.66759 3.67705
9464 3.67803 3.68622 3.69510 3.69769 3.70043 3.71849
9465 3.72604 3.73486 3.75559 3.76622 3.77337 3.78158
9466 3.78946 3.79722 3.81215 3.82444 3.83269 3.83787
9467 3.84514 3.86579 3.87045 3.87837 3.88619 3.89181
9468 3.89457 3.91011 3.91905 3.94460 3.95163 3.98312
9469 3.98939 3.99248 4.01079 4.02565 4.03261 4.04942
9470 4.05827 4.06293 4.06864 4.08867 4.09349 4.10489
9471 4.10693 4.13805 4.13968 4.17049 4.18717 4.19848
9472 4.20025 4.20240 4.20893 4.23417 4.25824 4.25998
9473 4.26491 4.26823 4.27060 4.28114 4.29101 4.29699
9474 4.31367 4.32020 4.32663 4.33175 4.33613 4.34739
9475 4.35422 4.36636 4.37396 4.38741 4.39241 4.40310
9476 4.40781 4.41443 4.42292 4.42991 4.44113 4.45011
9477 4.46059 4.46960 4.48425 4.49474 4.53245 4.53553
9478 4.56506 4.57214 4.60035 4.61056 4.61744 4.62755
9479 4.64833 4.66388 4.68558 4.70150 4.72008 4.74222
9480 4.76723 4.77326 4.77721 4.79890 4.80948 4.82241
9481 4.83594 4.84703 4.88193 4.90606 4.91099 4.94904
9482 4.95210 4.96997 4.99095 5.01453 5.01999 5.03859
9483 5.05817 5.08831 5.15778 5.19523 5.20941 5.25192
9484 5.36741 5.41524 5.42381 5.45757 5.48580 5.50774
9485 5.52215 5.53935 5.54050 5.60257 5.66298 5.75552
9486 5.76875 5.81196 5.82562 5.83059 5.87359 5.89221
9487 5.91381 5.93708 6.12298 6.15396 6.16731 6.20289
9488 6.22269 6.26608 6.37348 6.43316 6.63262 6.65872
9489 6.68251 6.70314 6.72912 6.82710 6.86088 6.90128
9490 6.91217 6.92249 6.96036 6.97684 7.02829 7.16319
9491 7.23074 7.25314 7.28882 7.37076 7.38213 7.41364
9492 7.74397 22.35672 22.38983 22.43186 22.53081 22.55525
9493 22.58218 22.60343 22.62304 22.66322 22.69411 22.71721
9494 22.75642 22.77638 22.87265 22.96186 23.00353 23.20861
9495 23.49262 44.19651 44.28025 44.46699
9496 --------------------------------------------------------------
9497
9498 Ground-State Mulliken Net Atomic Charges
9499
9500 Atom Charge (a.u.)
9501 ----------------------------------------
9502 1 Br -0.579787
9503 2 Mg 0.822195
9504 3 O -0.381436
9505 4 C -0.063120
9506 5 H 0.172475
9507 6 H 0.108637
9508 7 C -0.044634
9509 8 H 0.116306
9510 9 H 0.150443
9511 10 C -0.184523
9512 11 H 0.121822
9513 12 H 0.123151
9514 13 C -0.203445
9515 14 H 0.124955
9516 15 H 0.114881
9517 16 O -0.397987
9518 17 C -0.070189
9519 18 H 0.171052
9520 19 H 0.098212
9521 20 C -0.057826
9522 21 H 0.168260
9523 22 H 0.101223
9524 23 C -0.166099
9525 24 H 0.099498
9526 25 H 0.128437
9527 26 C -0.182493
9528 27 H 0.140982
9529 28 H 0.109655
9530 29 C -0.757737
9531 30 H 0.149442
9532 31 C 0.016483
9533 32 H 0.154413
9534 33 C 0.060537
9535 34 H 0.146462
9536 35 C 0.112533
9537 36 C -0.252800
9538 37 H 0.139841
9539 38 C -0.118084
9540 39 H 0.112192
9541 40 C -0.127733
9542 41 H 0.109056
9543 42 C -0.117939
9544 43 H 0.106224
9545 44 C -0.206859
9546 45 H 0.144238
9547 46 O -0.382348
9548 47 C -0.190259
9549 48 H 0.113172
9550 49 H 0.119235
9551 50 H 0.129284
9552 ----------------------------------------
9553 Sum of atomic charges = 0.000000
9554
9555 -----------------------------------------------------------------
9556 Cartesian Multipole Moments
9557 -----------------------------------------------------------------
9558 Charge (ESU x 10^10)
9559 0.0000
9560 Dipole Moment (Debye)
9561 X -6.1460 Y 1.9882 Z 4.8789
9562 Tot 8.0951
9563 Quadrupole Moments (Debye-Ang)
9564 XX -131.2725 XY -11.1606 YY -154.2835
9565 XZ 0.1221 YZ -6.1914 ZZ -156.0773
9566 Octopole Moments (Debye-Ang^2)
9567 XXX -196.1740 XXY -2.6512 XYY -12.6187
9568 YYY -56.1738 XXZ 4.5140 XYZ 24.7504
9569 YYZ 25.3373 XZZ -12.2301 YZZ -24.2244
9570 ZZZ 32.4928
9571 Hexadecapole Moments (Debye-Ang^3)
9572 XXXX -8418.6099 XXXY -74.8958 XXYY -1890.3671
9573 XYYY 134.0808 YYYY -2520.3648 XXXZ -92.9076
9574 XXYZ 28.7254 XYYZ -103.8156 YYYZ -54.5718
9575 XXZZ -1852.7150 XYZZ 11.1402 YYZZ -725.8590
9576 XZZZ -282.4754 YZZZ -85.0670 ZZZZ -1788.2893
9577 -----------------------------------------------------------------
9578 Calculating analytic gradient of the SCF energy
9579 Gradient of SCF Energy
9580 1 2 3 4 5 6
9581 1 0.0001072 0.0001633 0.0003754 -0.0000103 -0.0000462 -0.0000484
9582 2 -0.0000390 0.0006531 -0.0011117 0.0003900 -0.0000424 0.0000130
9583 3 -0.0000216 0.0004150 -0.0003830 -0.0000116 0.0000725 0.0000115
9584 7 8 9 10 11 12
9585 1 0.0001868 -0.0000498 0.0000594 -0.0001067 -0.0000025 0.0000223
9586 2 0.0003283 -0.0000459 -0.0001073 -0.0000201 0.0000164 0.0000163
9587 3 0.0000434 0.0000408 0.0000398 0.0000610 -0.0000183 0.0000007
9588 13 14 15 16 17 18
9589 1 0.0000124 -0.0000072 0.0000042 -0.0005223 0.0006268 -0.0000997
9590 2 -0.0000095 -0.0000157 -0.0000297 0.0003227 -0.0002956 0.0001250
9591 3 -0.0000492 0.0000088 -0.0000066 -0.0001892 0.0000455 0.0003726
9592 19 20 21 22 23 24
9593 1 -0.0000842 0.0000150 -0.0000860 0.0000243 -0.0002322 0.0002907
9594 2 -0.0001539 -0.0001466 0.0000167 -0.0000382 0.0001589 0.0002608
9595 3 0.0000290 0.0000785 -0.0000019 0.0000232 0.0001281 -0.0001163
9596 25 26 27 28 29 30
9597 1 -0.0001296 -0.0001770 0.0000546 -0.0001943 -0.0007541 0.0001282
9598 2 -0.0001910 0.0000251 -0.0001389 -0.0000063 -0.0000303 -0.0002171
9599 3 0.0000422 -0.0001568 0.0001015 -0.0000294 -0.0005587 0.0000495
9600 31 32 33 34 35 36
9601 1 -0.0000373 0.0002069 -0.0003903 0.0000873 0.0003390 0.0001706
9602 2 0.0004226 -0.0000083 0.0010770 -0.0001935 0.0000110 0.0000080
9603 3 0.0003662 -0.0001082 -0.0004505 0.0001534 0.0000157 -0.0001262
9604 37 38 39 40 41 42
9605 1 0.0000705 -0.0001473 0.0000090 0.0000170 -0.0000222 0.0001394
9606 2 -0.0001307 0.0000124 -0.0000025 0.0001752 -0.0000500 -0.0002727
9607 3 0.0000215 -0.0000434 -0.0000035 0.0002750 -0.0000329 -0.0002729
9608 43 44 45 46 47 48
9609 1 -0.0000645 -0.0003950 -0.0000281 0.0003668 0.0003630 -0.0003266
9610 2 0.0000418 0.0001509 0.0000038 0.0003354 -0.0005602 -0.0006123
9611 3 0.0000595 -0.0000687 -0.0000214 0.0012140 -0.0008646 -0.0001105
9612 49 50
9613 1 0.0001670 -0.0000453
9614 2 -0.0000332 -0.0000618
9615 3 0.0001019 -0.0001256
9616 Max gradient component = 1.214E-03
9617 RMS gradient = 2.725E-04
9618 Gradient time: CPU 1787.32 s wall 114.59 s
9619
9620 Step 20 :
9621 Energy is -3702.2792560881
9622 Maximum Tolerance Converged?
9623 Gradient 1.51294917e-03 5.00000000e-05 false
9624 Displacement 2.59409831e-01 1.20000000e-03 false
9625 Energy change 2.12094973e-04 1.00000000e-06 false
9626
9627
9628 OPTIMIZATION CYCLE: 21
9629
9630 Scaling Magnitude of Eigenvalues
9631 Minimum: -25.00000000 Maximum: 25.00000000
9632 144 Hessian Eigenvalues to form next step
9633 0.00010676 0.00330421 0.00554280 0.00630922 0.00650492
9634 0.00673650 0.00756091 0.00966161 0.01134058 0.01156451
9635 0.01391728 0.01732522 0.01835131 0.02030625 0.02079149
9636 0.02158304 0.02172967 0.02242498 0.02277761 0.02303540
9637 0.02310235 0.02327897 0.02342004 0.02600371 0.02700813
9638 0.02721119 0.03063250 0.03284094 0.03562057 0.03644011
9639 0.03888107 0.04218447 0.04626113 0.04731461 0.04819164
9640 0.05055205 0.05080518 0.05184553 0.05217984 0.05314316
9641 0.05535136 0.05643959 0.05687060 0.05810550 0.05860894
9642 0.06138641 0.06230855 0.06298161 0.06391454 0.06396636
9643 0.06860428 0.06931156 0.06956866 0.07009390 0.07103750
9644 0.08734416 0.08772936 0.08855428 0.08929277 0.09002356
9645 0.09092877 0.09619386 0.09751718 0.09956758 0.10447528
9646 0.10639691 0.10955871 0.11413850 0.11420044 0.11541054
9647 0.12469745 0.12926388 0.13119692 0.15673245 0.15994068
9648 0.16001010 0.16006786 0.16035557 0.16072818 0.16377715
9649 0.16903077 0.17494995 0.17837162 0.18550688 0.19392029
9650 0.20279005 0.20532194 0.21218046 0.21987161 0.22061085
9651 0.23401637 0.24266098 0.25399419 0.27247087 0.27853956
9652 0.28091478 0.28314760 0.29504903 0.29761101 0.29872454
9653 0.30879224 0.31877463 0.32550213 0.32587615 0.32681412
9654 0.32959457 0.34249929 0.34309808 0.34384694 0.34451927
9655 0.34694126 0.34748953 0.34753054 0.34839372 0.34901845
9656 0.34944782 0.34968446 0.35000507 0.35024605 0.35028860
9657 0.35059616 0.35213968 0.35680619 0.35687328 0.35688479
9658 0.35710853 0.35836863 0.36410759 0.36653781 0.36743624
9659 0.37143755 0.37537104 0.37865892 0.39755108 0.40676368
9660 0.41977730 0.44015164 0.44919910 0.45919830 0.46670515
9661 0.49346689 0.51478628 0.58885105 0.65514923
9662
9663 Minimum Search taking a RFO step
9664 Searching for Lambda that minimizes along all modes
9665 Value of Lambda -0.00038056
9666 Norm of Stepsize 0.81473963
9667 RMS of Stepsize 0.06789497
9668
9669 Performing Iterative Coordinate Back-Transformation
9670
9671 Starting from Previous Position
9672
9673 iter: 0 rms: 1.6183301333e-01 maxdev: 4.3491726447e-01
9674 iter: 1 rms: 1.0272045282e-02 maxdev: 4.2021623145e-02
9675 iter: 2 rms: 4.2651919315e-05 maxdev: 2.8858930922e-04
9676 iter: 3 rms: 1.7518220130e-09 maxdev: 1.4049115639e-08 Success!
9677
9678 Finished Iterative Coordinate Back-Transformation
9679 ----------------------------------------------------------------
9680 Standard Nuclear Orientation (Angstroms)
9681 I Atom X Y Z
9682 ----------------------------------------------------------------
9683 1 Br -1.4542954390 -1.6886623322 -1.9234711292
9684 2 Mg -1.4455421200 0.1948984214 -0.3525459432
9685 3 O -3.4525896722 0.5765055717 -0.0223570993
9686 4 C -4.5786947916 -0.1822205471 -0.4956878487
9687 5 H -4.1956171874 -0.9432550670 -1.1728783095
9688 6 H -5.0638914211 -0.6614215581 0.3602346584
9689 7 C -3.8514490027 1.9420727905 0.2406749829
9690 8 H -3.7014891116 2.1469589017 1.3012661452
9691 9 H -3.1943285982 2.5887632774 -0.3406528215
9692 10 C -5.4765358559 0.8540909328 -1.1381906955
9693 11 H -6.5075851468 0.5157495480 -1.2250618107
9694 12 H -5.1061579475 1.0993493582 -2.1350007224
9695 13 C -5.3136020470 2.0393747924 -0.1870535439
9696 14 H -5.5349088059 2.9972730285 -0.6538920020
9697 15 H -5.9725314945 1.9228664359 0.6747982102
9698 16 O -0.9547154824 -0.6190989893 1.4734298468
9699 17 C 0.0038483629 -0.0410073386 2.3842929612
9700 18 H 0.2613685090 0.9521899478 2.0229537383
9701 19 H -0.4817166245 0.0395202792 3.3610366454
9702 20 C -0.8543983367 -2.0411597384 1.6614625152
9703 21 H -1.3579883892 -2.5271431595 0.8286920189
9704 22 H -1.3508422478 -2.2961832505 2.6038908575
9705 23 C 1.1826944107 -1.0197874230 2.4182019996
9706 24 H 1.4833242003 -1.2169010436 3.4465507117
9707 25 H 2.0459598434 -0.6205432811 1.8913863281
9708 26 C 0.6413172648 -2.2831864457 1.7181691546
9709 27 H 1.0340426278 -2.3554294095 0.7035506150
9710 28 H 0.8865584355 -3.2039863067 2.2447571360
9711 29 C -0.4303530830 2.0380790336 -0.7893916277
9712 30 H -0.4772872664 2.7995595347 -0.0118202444
9713 31 C 0.8880414215 1.4432773025 -0.9713042340
9714 32 H 1.0150442388 0.8579616733 -1.8777814901
9715 33 C 1.9289038774 1.4342207248 -0.1185791077
9716 34 H -0.8562595816 2.4047889440 -1.7252153924
9717 35 C 3.1420712077 0.6121201649 -0.2474307250
9718 36 C 3.2597435725 -0.4151131133 -1.1937366136
9719 37 H 2.4380136197 -0.6389197598 -1.8614767709
9720 38 C 4.4051696709 -1.1841300601 -1.2744186942
9721 39 H 4.4634928109 -1.9717377918 -2.0157724171
9722 40 C 5.4678468593 -0.9676216577 -0.4060777413
9723 41 H 6.3596737170 -1.5780352964 -0.4687130471
9724 42 C 5.3602492323 0.0300424492 0.5470274461
9725 43 H 6.1724001740 0.2089258902 1.2413444687
9726 44 C 4.2141871825 0.8072766899 0.6272831201
9727 45 H 4.1381700391 1.5678386141 1.3918887792
9728 46 O 1.8718287326 2.2094062674 1.0360658636
9729 47 C 2.2113292047 3.5600145230 0.8051891828
9730 48 H 2.0441949781 4.0913479211 1.7416650755
9731 49 H 3.2630622633 3.6586347952 0.5145298141
9732 50 H 1.5846893151 3.9977206336 0.0221674930
9733 ----------------------------------------------------------------
9734 Molecular Point Group C1 NOp = 1
9735 Largest Abelian Subgroup C1 NOp = 1
9736 Nuclear Repulsion Energy = 2663.43461666 hartrees
9737 There are 103 alpha and 103 beta electrons
9738 Applying Cartesian multipole field
9739 Component Value
9740 --------- -----
9741 (2,0,0) 1.00000E-12
9742 (0,2,0) 2.00000E-11
9743 (0,0,2) -3.00000E-11
9744 Nucleus-field energy = 3.9799566202e-09 hartrees
9745 Requested basis set is def2-TZVP
9746 There are 367 shells and 893 basis functions
9747 A cutoff of 1.0D-12 yielded 43704 shell pairs
9748 There are 247254 function pairs ( 308948 Cartesian)
9749 Smallest overlap matrix eigenvalue = 7.34E-06
9750 Guess MOs from SCF MO coefficient file
9751
9752 -----------------------------------------------------------------------
9753 General SCF calculation program by
9754 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
9755 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
9756 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
9757 Bang C. Huynh
9758 -----------------------------------------------------------------------
9759 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
9760 Correlation: 1.0000 wB97X-D
9761 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
9762 Dispersion: Grimme D
9763 A restricted SCF calculation will be
9764 performed using DIIS
9765 SCF converges when DIIS error is below 1.0e-08
9766 ---------------------------------------
9767 Cycle Energy DIIS error
9768 ---------------------------------------
9769 1 -3702.2414968950 5.43e-04
9770 2 -3702.2774569628 9.23e-05
9771 3 -3702.2794690475 3.24e-05
9772 4 -3702.2795501993 2.53e-05
9773 5 -3702.2796003898 2.52e-06
9774 6 -3702.2796013453 1.02e-06
9775 7 -3702.2796014976 3.35e-07
9776 8 -3702.2796015116 1.25e-07
9777 9 -3702.2796015137 4.58e-08
9778 10 -3702.2796015138 1.75e-08
9779 11 -3702.2796015138 6.40e-09 Convergence criterion met
9780 ---------------------------------------
9781 SCF time: CPU 7322.64s wall 472.00s
9782 SCF energy = -3702.27960151
9783 Total energy = -3702.27960151
9784
9785 --------------------------------------------------------------
9786
9787 Orbital Energies (a.u.)
9788 --------------------------------------------------------------
9789
9790 Alpha MOs
9791 -- Occupied --
9792 -483.04538 -62.59471 -56.38376 -56.38324 -56.38321 -46.92327
9793 -19.30708 -19.30086 -19.24769 -10.35982 -10.35412 -10.34336
9794 -10.34078 -10.31328 -10.31212 -10.30846 -10.29982 -10.28782
9795 -10.28534 -10.28182 -10.27056 -10.27014 -10.26771 -10.26663
9796 -10.26656 -10.26505 -10.22823 -8.73595 -6.55114 -6.54938
9797 -6.54931 -3.18303 -2.65606 -2.65549 -2.65543 -2.65400
9798 -2.65400 -1.91481 -1.91441 -1.91188 -1.18621 -1.17963
9799 -1.13652 -0.94549 -0.91882 -0.89403 -0.87559 -0.87254
9800 -0.85453 -0.83171 -0.82654 -0.78496 -0.78321 -0.72884
9801 -0.72320 -0.72041 -0.71516 -0.69804 -0.68718 -0.67001
9802 -0.63309 -0.62662 -0.61901 -0.61888 -0.60398 -0.60111
9803 -0.56408 -0.56136 -0.55262 -0.54409 -0.54134 -0.53759
9804 -0.52465 -0.52315 -0.51667 -0.51140 -0.50002 -0.49840
9805 -0.48554 -0.48396 -0.46650 -0.46393 -0.45782 -0.45467
9806 -0.44906 -0.44594 -0.44268 -0.43782 -0.43346 -0.41833
9807 -0.41520 -0.41272 -0.39719 -0.39448 -0.38828 -0.37738
9808 -0.35177 -0.34390 -0.32625 -0.32286 -0.31992 -0.31598
9809 -0.23514
9810 -- Virtual --
9811 0.04997 0.07157 0.07534 0.09860 0.10684 0.11575
9812 0.12126 0.12474 0.13307 0.13797 0.13926 0.14289
9813 0.14975 0.15223 0.15427 0.15746 0.15833 0.16875
9814 0.17145 0.17305 0.17981 0.18156 0.18511 0.18714
9815 0.18841 0.19461 0.19936 0.20224 0.20419 0.20635
9816 0.20910 0.21348 0.21529 0.22044 0.22359 0.22984
9817 0.23566 0.23840 0.24385 0.25054 0.25585 0.26161
9818 0.26273 0.26736 0.26987 0.27333 0.27715 0.28108
9819 0.29094 0.29168 0.29547 0.30160 0.30177 0.30499
9820 0.30994 0.31613 0.32284 0.32437 0.32467 0.32772
9821 0.33482 0.33773 0.34447 0.34858 0.35310 0.35548
9822 0.36473 0.36941 0.37070 0.37353 0.38195 0.38580
9823 0.39173 0.39614 0.40069 0.40519 0.40595 0.41034
9824 0.41219 0.42277 0.42623 0.43056 0.43383 0.43531
9825 0.44260 0.44784 0.44993 0.45371 0.45537 0.45905
9826 0.46104 0.46429 0.46885 0.47544 0.47891 0.47962
9827 0.48355 0.48718 0.48743 0.49070 0.49335 0.49507
9828 0.49606 0.49960 0.50322 0.50506 0.50850 0.51120
9829 0.51475 0.51651 0.51851 0.52292 0.52655 0.52838
9830 0.52984 0.53378 0.54155 0.54279 0.54599 0.54775
9831 0.55068 0.55953 0.56017 0.56352 0.56729 0.57164
9832 0.57563 0.57700 0.58096 0.58167 0.58530 0.58923
9833 0.59274 0.59413 0.60140 0.60465 0.61478 0.62124
9834 0.62252 0.63430 0.64040 0.64728 0.65218 0.65878
9835 0.65993 0.66662 0.67337 0.68175 0.68655 0.69166
9836 0.69926 0.70893 0.71427 0.71767 0.72208 0.73000
9837 0.73969 0.74663 0.75048 0.75392 0.76088 0.76730
9838 0.77087 0.77962 0.78367 0.78795 0.79010 0.79946
9839 0.81131 0.81275 0.81756 0.82120 0.82882 0.82900
9840 0.83995 0.84805 0.85036 0.85558 0.86752 0.87146
9841 0.88296 0.89176 0.89408 0.90619 0.90858 0.91325
9842 0.91756 0.91933 0.92443 0.92909 0.93360 0.93720
9843 0.94318 0.95127 0.95318 0.96080 0.96584 0.97345
9844 0.97501 0.97988 0.98840 0.99263 1.00056 1.00326
9845 1.00922 1.01376 1.02348 1.03220 1.03429 1.03871
9846 1.04821 1.05055 1.06668 1.07909 1.08519 1.09074
9847 1.09807 1.10169 1.10944 1.11621 1.12175 1.12685
9848 1.13106 1.14544 1.14997 1.15516 1.15650 1.16359
9849 1.16530 1.17286 1.17681 1.18163 1.19205 1.19356
9850 1.20387 1.21114 1.21937 1.22361 1.22526 1.23567
9851 1.24870 1.25117 1.25662 1.26209 1.26807 1.26913
9852 1.28228 1.29567 1.29699 1.30089 1.31331 1.31756
9853 1.32572 1.33270 1.33949 1.34369 1.35620 1.35939
9854 1.36975 1.38078 1.38234 1.39165 1.40625 1.41086
9855 1.42634 1.43895 1.44686 1.44888 1.46107 1.46931
9856 1.49078 1.49765 1.52052 1.52772 1.54076 1.54741
9857 1.55126 1.55813 1.56124 1.57263 1.57527 1.58214
9858 1.59022 1.59457 1.59663 1.60184 1.60933 1.61112
9859 1.61947 1.62481 1.62897 1.63743 1.63938 1.64837
9860 1.65120 1.65399 1.65657 1.66418 1.66685 1.66984
9861 1.67040 1.67754 1.68193 1.69205 1.69497 1.69792
9862 1.69990 1.70656 1.71250 1.71749 1.72362 1.72594
9863 1.73527 1.74365 1.74541 1.75387 1.76121 1.76583
9864 1.76650 1.78011 1.78600 1.78793 1.79729 1.80274
9865 1.80455 1.80809 1.81933 1.82322 1.82918 1.83102
9866 1.83362 1.83839 1.84090 1.84679 1.85064 1.85559
9867 1.85825 1.87149 1.87742 1.87975 1.88635 1.88942
9868 1.89971 1.91048 1.91416 1.91795 1.92558 1.93225
9869 1.94116 1.94310 1.94944 1.95949 1.96901 1.98503
9870 1.98626 2.00079 2.00606 2.01649 2.02090 2.03076
9871 2.03698 2.04979 2.05225 2.05714 2.06398 2.07403
9872 2.07989 2.09075 2.09489 2.10407 2.10486 2.12019
9873 2.12362 2.12505 2.13539 2.13695 2.14595 2.15785
9874 2.16504 2.16662 2.17399 2.18469 2.19890 2.20458
9875 2.21802 2.22260 2.23021 2.24080 2.25310 2.25653
9876 2.26182 2.26746 2.28333 2.29236 2.30364 2.31178
9877 2.32192 2.32676 2.33555 2.34423 2.34656 2.35391
9878 2.36683 2.37389 2.38092 2.38826 2.39307 2.41030
9879 2.41717 2.42536 2.42849 2.43434 2.44453 2.45296
9880 2.47437 2.48050 2.48467 2.48642 2.49026 2.50002
9881 2.51002 2.51625 2.51782 2.52883 2.53623 2.55106
9882 2.55599 2.56344 2.56565 2.57034 2.58354 2.58509
9883 2.59424 2.60363 2.60653 2.61492 2.62519 2.63101
9884 2.63984 2.64504 2.64690 2.65388 2.65780 2.66515
9885 2.67966 2.68237 2.68388 2.68969 2.69505 2.70092
9886 2.70600 2.70809 2.72030 2.72290 2.73018 2.73434
9887 2.74249 2.74382 2.74834 2.76630 2.76694 2.77256
9888 2.77694 2.78301 2.78919 2.79426 2.79801 2.80702
9889 2.80814 2.81533 2.81908 2.82413 2.82835 2.83428
9890 2.84266 2.84535 2.84905 2.86081 2.86168 2.87032
9891 2.87701 2.88494 2.89383 2.89618 2.89746 2.90715
9892 2.92355 2.92582 2.93693 2.94034 2.94279 2.95074
9893 2.95591 2.95936 2.96977 2.97292 2.98330 2.98782
9894 2.99816 3.00078 3.01388 3.02908 3.03974 3.04243
9895 3.04709 3.06057 3.07119 3.07937 3.08887 3.09744
9896 3.11227 3.11359 3.11913 3.12209 3.14241 3.14723
9897 3.15707 3.16616 3.16848 3.17857 3.18113 3.18448
9898 3.19674 3.21314 3.22311 3.22634 3.23668 3.24355
9899 3.24866 3.24895 3.25703 3.26178 3.26648 3.26963
9900 3.28072 3.28202 3.28664 3.29140 3.30202 3.30647
9901 3.31210 3.31372 3.31773 3.32035 3.33095 3.34418
9902 3.34628 3.34891 3.35400 3.36517 3.36791 3.36920
9903 3.37406 3.37955 3.38811 3.40119 3.40314 3.40480
9904 3.40881 3.41821 3.42274 3.43006 3.43331 3.43586
9905 3.44342 3.44723 3.45105 3.46075 3.46871 3.47310
9906 3.47917 3.48889 3.49382 3.49914 3.50388 3.51719
9907 3.52167 3.52531 3.53048 3.53539 3.53930 3.54824
9908 3.55656 3.56711 3.57285 3.58345 3.58979 3.59286
9909 3.60535 3.61464 3.62101 3.62322 3.63575 3.64019
9910 3.64986 3.65812 3.66088 3.66137 3.66736 3.67782
9911 3.67865 3.68558 3.69301 3.69743 3.70748 3.72123
9912 3.73612 3.73962 3.75659 3.76086 3.77371 3.78045
9913 3.78783 3.79230 3.80907 3.82114 3.82693 3.83567
9914 3.84457 3.86587 3.86971 3.88004 3.88881 3.89465
9915 3.89582 3.90921 3.91138 3.93954 3.95177 3.98264
9916 3.99381 4.00086 4.01205 4.02344 4.03798 4.04825
9917 4.05548 4.06398 4.07394 4.09175 4.09655 4.10368
9918 4.10766 4.13971 4.14098 4.16984 4.18479 4.19509
9919 4.20157 4.20375 4.20880 4.22919 4.25312 4.25915
9920 4.26849 4.26852 4.27561 4.28442 4.29255 4.29479
9921 4.31160 4.31430 4.32255 4.32595 4.33181 4.33540
9922 4.35433 4.36432 4.37238 4.38576 4.39512 4.40102
9923 4.40860 4.41366 4.42047 4.42984 4.44160 4.45180
9924 4.45813 4.46998 4.47350 4.49244 4.53237 4.54460
9925 4.56549 4.57275 4.59860 4.61168 4.61947 4.63306
9926 4.65053 4.65750 4.68350 4.70078 4.71957 4.74039
9927 4.76862 4.77703 4.78072 4.79872 4.80448 4.81893
9928 4.83788 4.84526 4.88166 4.89689 4.90652 4.94647
9929 4.95165 4.98004 4.98973 5.01297 5.01947 5.04466
9930 5.05707 5.09336 5.15505 5.17776 5.20438 5.25038
9931 5.36841 5.41587 5.42317 5.45491 5.48610 5.50702
9932 5.52697 5.53791 5.53970 5.60445 5.66432 5.75383
9933 5.77282 5.81227 5.82229 5.82906 5.87316 5.88360
9934 5.91544 5.93538 6.12123 6.15580 6.16555 6.19596
9935 6.22102 6.26817 6.37318 6.43473 6.63171 6.66080
9936 6.68347 6.70516 6.73033 6.82250 6.86131 6.90076
9937 6.91172 6.92099 6.95746 6.98240 7.03053 7.16382
9938 7.23082 7.25472 7.28382 7.37280 7.38123 7.41429
9939 7.73803 22.35362 22.38912 22.43279 22.52960 22.55819
9940 22.57871 22.60347 22.62974 22.66338 22.69477 22.71047
9941 22.75464 22.77947 22.87581 22.97074 23.00305 23.20910
9942 23.49291 44.19634 44.28245 44.47108
9943 --------------------------------------------------------------
9944
9945 Ground-State Mulliken Net Atomic Charges
9946
9947 Atom Charge (a.u.)
9948 ----------------------------------------
9949 1 Br -0.582559
9950 2 Mg 0.822304
9951 3 O -0.380301
9952 4 C -0.060383
9953 5 H 0.170753
9954 6 H 0.107831
9955 7 C -0.044173
9956 8 H 0.117446
9957 9 H 0.150514
9958 10 C -0.184446
9959 11 H 0.121491
9960 12 H 0.124013
9961 13 C -0.203224
9962 14 H 0.125393
9963 15 H 0.114759
9964 16 O -0.400590
9965 17 C -0.065793
9966 18 H 0.167681
9967 19 H 0.099609
9968 20 C -0.058504
9969 21 H 0.169687
9970 22 H 0.102022
9971 23 C -0.168494
9972 24 H 0.100236
9973 25 H 0.128592
9974 26 C -0.185859
9975 27 H 0.142558
9976 28 H 0.110318
9977 29 C -0.756784
9978 30 H 0.148990
9979 31 C 0.013442
9980 32 H 0.153969
9981 33 C 0.079908
9982 34 H 0.149174
9983 35 C 0.117420
9984 36 C -0.280494
9985 37 H 0.134794
9986 38 C -0.107321
9987 39 H 0.112716
9988 40 C -0.133876
9989 41 H 0.109380
9990 42 C -0.112356
9991 43 H 0.106796
9992 44 C -0.212538
9993 45 H 0.147064
9994 46 O -0.382616
9995 47 C -0.190866
9996 48 H 0.112783
9997 49 H 0.119429
9998 50 H 0.130109
9999 ----------------------------------------
10000 Sum of atomic charges = 0.000000
10001
10002 -----------------------------------------------------------------
10003 Cartesian Multipole Moments
10004 -----------------------------------------------------------------
10005 Charge (ESU x 10^10)
10006 0.0000
10007 Dipole Moment (Debye)
10008 X -5.8806 Y 2.0229 Z 5.0618
10009 Tot 8.0184
10010 Quadrupole Moments (Debye-Ang)
10011 XX -131.6967 XY -12.1553 YY -153.6677
10012 XZ -1.0653 YZ -6.4016 ZZ -157.3535
10013 Octopole Moments (Debye-Ang^2)
10014 XXX -190.9542 XXY -1.0943 XYY -10.2202
10015 YYY -57.0794 XXZ 10.4960 XYZ 25.4495
10016 YYZ 27.1542 XZZ -5.3797 YZZ -21.8441
10017 ZZZ 39.4018
10018 Hexadecapole Moments (Debye-Ang^3)
10019 XXXX -8489.5739 XXXY -66.0800 XXYY -1899.3573
10020 XYYY 154.9819 YYYY -2506.8796 XXXZ -147.3844
10021 XXYZ 17.1279 XYYZ -119.7049 YYYZ -67.9087
10022 XXZZ -1865.4933 XYZZ 16.4557 YYZZ -725.8114
10023 XZZZ -336.9829 YZZZ -97.0124 ZZZZ -1782.5394
10024 -----------------------------------------------------------------
10025 Calculating analytic gradient of the SCF energy
10026 Gradient of SCF Energy
10027 1 2 3 4 5 6
10028 1 0.0000807 0.0002203 0.0002287 0.0000526 -0.0000306 -0.0001328
10029 2 -0.0002545 0.0014973 -0.0025858 0.0008738 -0.0000402 0.0000214
10030 3 -0.0000467 0.0006304 -0.0007904 0.0002624 0.0000831 0.0000575
10031 7 8 9 10 11 12
10032 1 0.0003365 -0.0000797 0.0000550 -0.0002225 -0.0000074 0.0000436
10033 2 0.0008189 -0.0000651 -0.0002432 0.0001577 0.0000355 0.0000185
10034 3 -0.0002027 0.0001079 0.0001139 0.0001390 -0.0000401 -0.0000084
10035 13 14 15 16 17 18
10036 1 0.0000664 -0.0000008 -0.0000149 -0.0002559 0.0008636 -0.0005269
10037 2 -0.0001349 -0.0000304 -0.0000616 0.0004647 -0.0009721 0.0002004
10038 3 -0.0000820 0.0000401 0.0000085 -0.0008162 0.0002795 0.0008051
10039 19 20 21 22 23 24
10040 1 -0.0000957 0.0001178 -0.0000856 0.0000297 -0.0000999 0.0003532
10041 2 -0.0001238 -0.0001068 -0.0001325 -0.0000284 0.0004427 0.0005448
10042 3 0.0000326 0.0004031 0.0000032 0.0001598 0.0002661 -0.0000521
10043 25 26 27 28 29 30
10044 1 -0.0000191 -0.0008077 -0.0000203 -0.0002525 -0.0016946 0.0001513
10045 2 -0.0005088 0.0001241 -0.0001948 -0.0001180 0.0001142 -0.0005014
10046 3 0.0002214 -0.0003463 0.0000783 -0.0002859 -0.0013555 0.0001476
10047 31 32 33 34 35 36
10048 1 0.0007962 0.0000445 -0.0012360 0.0001380 0.0008737 0.0002120
10049 2 0.0011871 -0.0000368 0.0020541 -0.0005411 -0.0002186 0.0001197
10050 3 0.0007928 -0.0001799 -0.0004371 0.0001542 -0.0000555 -0.0001227
10051 37 38 39 40 41 42
10052 1 0.0003191 -0.0001924 0.0000178 -0.0000123 -0.0000519 0.0003687
10053 2 -0.0003320 -0.0000175 0.0000015 0.0003776 -0.0001253 -0.0005632
10054 3 0.0000210 -0.0001291 -0.0000109 0.0005062 -0.0000717 -0.0003999
10055 43 44 45 46 47 48
10056 1 -0.0001192 -0.0008449 0.0001060 0.0011937 0.0006786 -0.0005488
10057 2 0.0000905 0.0003341 -0.0001258 0.0008571 -0.0012846 -0.0010587
10058 3 0.0000715 -0.0002219 0.0000137 0.0018979 -0.0014366 -0.0001939
10059 49 50
10060 1 0.0001837 -0.0001789
10061 2 0.0000291 0.0000411
10062 3 0.0001937 -0.0002054
10063 Max gradient component = 2.586E-03
10064 RMS gradient = 5.577E-04
10065 Gradient time: CPU 1789.03 s wall 114.69 s
10066
10067 Step 21 :
10068 Energy is -3702.2796015138
10069 Maximum Tolerance Converged?
10070 Gradient 3.91654361e-03 5.00000000e-05 false
10071 Displacement 3.87821674e-01 1.20000000e-03 false
10072 Energy change 3.45425709e-04 1.00000000e-06 false
10073
10074
10075 OPTIMIZATION CYCLE: 22
10076
10077 Scaling Magnitude of Eigenvalues
10078 Minimum: -25.00000000 Maximum: 25.00000000
10079 144 Hessian Eigenvalues to form next step
10080 0.00010000 0.00305169 0.00549035 0.00603435 0.00646667
10081 0.00672342 0.00750653 0.00951754 0.01132159 0.01161179
10082 0.01390565 0.01716107 0.01836098 0.02048253 0.02077305
10083 0.02156742 0.02182389 0.02242058 0.02274695 0.02302146
10084 0.02310214 0.02327892 0.02341737 0.02596883 0.02715863
10085 0.02725724 0.03065165 0.03284064 0.03603818 0.03651450
10086 0.03860684 0.04230844 0.04627182 0.04683397 0.04820798
10087 0.05037764 0.05074052 0.05186545 0.05220492 0.05314026
10088 0.05537626 0.05639352 0.05685549 0.05811303 0.05860692
10089 0.06182594 0.06230658 0.06307116 0.06384649 0.06424560
10090 0.06859979 0.06926400 0.06956874 0.07023624 0.07105862
10091 0.08756459 0.08779224 0.08851174 0.08929394 0.09004925
10092 0.09093985 0.09563713 0.09794285 0.09970170 0.10418740
10093 0.10645085 0.10956074 0.11357451 0.11414976 0.11532598
10094 0.12596180 0.12885139 0.13115371 0.15668712 0.15994551
10095 0.15999902 0.16006781 0.16036824 0.16071055 0.16377569
10096 0.16918680 0.17510631 0.17830510 0.18541996 0.19822535
10097 0.20413522 0.20701028 0.21260905 0.21987596 0.22063424
10098 0.23430901 0.24903596 0.25917882 0.27241331 0.28071815
10099 0.28138984 0.28320955 0.29422605 0.29779504 0.29876243
10100 0.30854764 0.32006022 0.32581911 0.32631765 0.32725480
10101 0.33262228 0.34244013 0.34311845 0.34383910 0.34449200
10102 0.34693891 0.34744608 0.34753305 0.34839378 0.34901900
10103 0.34944832 0.34968448 0.35000438 0.35024465 0.35029381
10104 0.35059066 0.35215329 0.35683492 0.35687437 0.35693901
10105 0.35762788 0.35839873 0.36404684 0.36645768 0.36699036
10106 0.37248046 0.37540146 0.37800378 0.39773035 0.40988280
10107 0.43365773 0.44014169 0.45300302 0.46260604 0.46700914
10108 0.49370410 0.51397202 0.59152025 0.70504485
10109
10110 Minimum Search taking a RFO step
10111 Searching for Lambda that minimizes along all modes
10112 Value of Lambda -0.00050296
10113 Norm of Stepsize 0.73887659
10114 RMS of Stepsize 0.06157305
10115
10116 Performing Iterative Coordinate Back-Transformation
10117
10118 Starting from Previous Position
10119
10120 iter: 0 rms: 1.4872533847e-01 maxdev: 4.0973170030e-01
10121 iter: 1 rms: 8.9811921471e-03 maxdev: 3.7133787552e-02
10122 iter: 2 rms: 3.3908988882e-05 maxdev: 2.1395544101e-04
10123 iter: 3 rms: 9.8495612782e-10 maxdev: 7.6500342243e-09 Success!
10124
10125 Finished Iterative Coordinate Back-Transformation
10126 ----------------------------------------------------------------
10127 Standard Nuclear Orientation (Angstroms)
10128 I Atom X Y Z
10129 ----------------------------------------------------------------
10130 1 Br -1.5800501193 -1.6543830132 -2.0187252971
10131 2 Mg -1.4693200980 0.1987534249 -0.4139131333
10132 3 O -3.4596424857 0.6181037949 -0.0180257580
10133 4 C -4.6127649102 -0.1629786810 -0.3713318182
10134 5 H -4.2735922213 -0.9645819509 -1.0250344429
10135 6 H -5.0429639139 -0.5871714818 0.5412606214
10136 7 C -3.8365136933 2.0034487037 0.1676682733
10137 8 H -3.6085314830 2.2880129412 1.1954310312
10138 9 H -3.2238367952 2.6004419047 -0.5074053179
10139 10 C -5.5509121913 0.8339139095 -1.0194318579
10140 11 H -6.5854116441 0.4950420509 -1.0167888705
10141 12 H -5.2462044373 1.0129836285 -2.0519412846
10142 13 C -5.3250914044 2.0764414915 -0.1592139532
10143 14 H -5.5816151284 3.0036876618 -0.6681001041
10144 15 H -5.9204214762 2.0151260735 0.7532394151
10145 16 O -0.9289290940 -0.6626898801 1.3768176417
10146 17 C -0.0520886844 -0.0497430294 2.3465630711
10147 18 H 0.1791098189 0.9566005378 2.0034263947
10148 19 H -0.5968360405 0.0042264844 3.2931046205
10149 20 C -0.7284108885 -2.0805688262 1.5124731452
10150 21 H -1.1702714197 -2.5683658886 0.6465904188
10151 22 H -1.2281525774 -2.4113986651 2.4297722381
10152 23 C 1.1713203669 -0.9714393244 2.4479512114
10153 24 H 1.3574721531 -1.2362946257 3.4885112568
10154 25 H 2.0689931287 -0.4975154706 2.0586783688
10155 26 C 0.7769878515 -2.2002505261 1.6080710291
10156 27 H 1.2062128410 -2.1302229789 0.6072940784
10157 28 H 1.0932793512 -3.1438669017 2.0493360907
10158 29 C -0.4216896992 2.0225425353 -0.8538677523
10159 30 H -0.4878651279 2.7960816578 -0.0899098926
10160 31 C 0.8999230838 1.4226560113 -0.9950653003
10161 32 H 1.0408596927 0.8272970308 -1.8931089499
10162 33 C 1.9210438357 1.4113358222 -0.1190003250
10163 34 H -0.8250194156 2.3705297449 -1.8064912474
10164 35 C 3.1337937271 0.5819738076 -0.2186951028
10165 36 C 3.2774726059 -0.4405011226 -1.1663783494
10166 37 H 2.4799100786 -0.6559905338 -1.8651497779
10167 38 C 4.4208775329 -1.2156068010 -1.2138061869
10168 39 H 4.4991530039 -1.9989286919 -1.9578477289
10169 40 C 5.4564239998 -1.0096945918 -0.3108819923
10170 41 H 6.3459908273 -1.6254803248 -0.3481733828
10171 42 C 5.3244015033 -0.0148056890 0.6417304035
10172 43 H 6.1153398724 0.1583039554 1.3615176006
10173 44 C 4.1802641256 0.7684330773 0.6884695620
10174 45 H 4.0851971406 1.5271034924 1.4528929989
10175 46 O 1.8495879439 2.1918551966 1.0304564081
10176 47 C 2.1918609379 3.5410512256 0.7991689392
10177 48 H 2.0345029486 4.0701478207 1.7385842627
10178 49 H 3.2411423663 3.6373531007 0.4997301883
10179 50 H 1.5594603301 3.9843167905 0.0235482935
10180 ----------------------------------------------------------------
10181 Molecular Point Group C1 NOp = 1
10182 Largest Abelian Subgroup C1 NOp = 1
10183 Nuclear Repulsion Energy = 2661.45484179 hartrees
10184 There are 103 alpha and 103 beta electrons
10185 Applying Cartesian multipole field
10186 Component Value
10187 --------- -----
10188 (2,0,0) 1.00000E-12
10189 (0,2,0) 2.00000E-11
10190 (0,0,2) -3.00000E-11
10191 Nucleus-field energy = 3.4646791738e-09 hartrees
10192 Requested basis set is def2-TZVP
10193 There are 367 shells and 893 basis functions
10194 A cutoff of 1.0D-12 yielded 43748 shell pairs
10195 There are 247618 function pairs ( 309565 Cartesian)
10196 Smallest overlap matrix eigenvalue = 7.28E-06
10197 Guess MOs from SCF MO coefficient file
10198
10199 -----------------------------------------------------------------------
10200 General SCF calculation program by
10201 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
10202 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
10203 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
10204 Bang C. Huynh
10205 -----------------------------------------------------------------------
10206 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
10207 Correlation: 1.0000 wB97X-D
10208 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
10209 Dispersion: Grimme D
10210 A restricted SCF calculation will be
10211 performed using DIIS
10212 SCF converges when DIIS error is below 1.0e-08
10213 ---------------------------------------
10214 Cycle Energy DIIS error
10215 ---------------------------------------
10216 1 -3702.2493863591 4.87e-04
10217 2 -3702.2783866067 8.30e-05
10218 3 -3702.2799892106 3.04e-05
10219 4 -3702.2800582761 2.23e-05
10220 5 -3702.2800974099 2.33e-06
10221 6 -3702.2800981670 9.32e-07
10222 7 -3702.2800982918 3.00e-07
10223 8 -3702.2800983032 1.03e-07
10224 9 -3702.2800983046 3.61e-08
10225 10 -3702.2800983046 1.35e-08
10226 11 -3702.2800983045 5.15e-09 Convergence criterion met
10227 ---------------------------------------
10228 SCF time: CPU 7347.51s wall 473.00s
10229 SCF energy = -3702.28009830
10230 Total energy = -3702.28009830
10231
10232 --------------------------------------------------------------
10233
10234 Orbital Energies (a.u.)
10235 --------------------------------------------------------------
10236
10237 Alpha MOs
10238 -- Occupied --
10239 -483.04500 -62.59434 -56.38339 -56.38287 -56.38284 -46.92346
10240 -19.30694 -19.30031 -19.24826 -10.35998 -10.35402 -10.34229
10241 -10.34133 -10.31371 -10.31207 -10.30829 -10.30059 -10.28732
10242 -10.28578 -10.28292 -10.27141 -10.27111 -10.26854 -10.26774
10243 -10.26733 -10.26572 -10.22881 -8.73558 -6.55077 -6.54902
10244 -6.54894 -3.18317 -2.65569 -2.65513 -2.65506 -2.65364
10245 -2.65363 -1.91495 -1.91452 -1.91202 -1.18607 -1.17894
10246 -1.13733 -0.94634 -0.91889 -0.89466 -0.87606 -0.87253
10247 -0.85416 -0.83250 -0.82732 -0.78533 -0.78312 -0.72940
10248 -0.72302 -0.72034 -0.71439 -0.69802 -0.68801 -0.67079
10249 -0.63294 -0.62667 -0.61972 -0.61884 -0.60482 -0.60177
10250 -0.56346 -0.56071 -0.55326 -0.54475 -0.54171 -0.53782
10251 -0.52445 -0.52247 -0.51733 -0.51227 -0.50059 -0.49884
10252 -0.48574 -0.48475 -0.46654 -0.46411 -0.45807 -0.45458
10253 -0.44956 -0.44589 -0.44271 -0.43745 -0.43405 -0.41905
10254 -0.41659 -0.41327 -0.39806 -0.39398 -0.38788 -0.37721
10255 -0.35184 -0.34415 -0.32678 -0.32247 -0.31982 -0.31680
10256 -0.23575
10257 -- Virtual --
10258 0.04920 0.07121 0.07444 0.09910 0.10663 0.11525
10259 0.12071 0.12425 0.13331 0.13758 0.13907 0.14263
10260 0.14942 0.15265 0.15423 0.15730 0.15934 0.16865
10261 0.17063 0.17207 0.18107 0.18186 0.18433 0.18594
10262 0.18896 0.19563 0.19800 0.20100 0.20452 0.20546
10263 0.21053 0.21375 0.21503 0.21907 0.22342 0.23234
10264 0.23634 0.23872 0.24187 0.25010 0.25698 0.26061
10265 0.26298 0.26751 0.26904 0.27214 0.27909 0.28062
10266 0.28904 0.28968 0.29334 0.29915 0.30190 0.30556
10267 0.30806 0.31390 0.32234 0.32471 0.32723 0.33043
10268 0.33517 0.33821 0.34334 0.34816 0.35186 0.35494
10269 0.36442 0.36862 0.37204 0.37515 0.38099 0.38669
10270 0.39038 0.39583 0.39932 0.40570 0.41055 0.41157
10271 0.41274 0.42081 0.42615 0.43123 0.43529 0.43616
10272 0.44157 0.44678 0.45026 0.45292 0.45476 0.45945
10273 0.46180 0.46512 0.46938 0.47431 0.47946 0.48051
10274 0.48279 0.48574 0.48677 0.48977 0.49315 0.49511
10275 0.49755 0.49941 0.50188 0.50552 0.50995 0.51057
10276 0.51301 0.51691 0.51751 0.52139 0.52644 0.52797
10277 0.53184 0.53723 0.54030 0.54326 0.54612 0.54920
10278 0.54957 0.55820 0.56123 0.56165 0.56660 0.57214
10279 0.57338 0.57409 0.58051 0.58333 0.58583 0.59145
10280 0.59454 0.59767 0.60032 0.60572 0.61189 0.61934
10281 0.62285 0.63491 0.63873 0.65052 0.65231 0.65447
10282 0.65924 0.66633 0.67415 0.68329 0.68675 0.69152
10283 0.70217 0.70456 0.71222 0.71516 0.72405 0.72977
10284 0.73256 0.75031 0.75161 0.75538 0.76062 0.76520
10285 0.77205 0.78347 0.78550 0.78839 0.79203 0.79902
10286 0.81049 0.81062 0.81876 0.82184 0.82447 0.82972
10287 0.83812 0.84346 0.85440 0.86193 0.86389 0.87134
10288 0.88056 0.89085 0.89526 0.90699 0.90905 0.91199
10289 0.91819 0.92243 0.92494 0.92882 0.93297 0.93730
10290 0.94258 0.95074 0.95584 0.96325 0.96574 0.97184
10291 0.97473 0.97853 0.98784 0.99699 0.99924 1.00432
10292 1.00488 1.01336 1.02105 1.02853 1.03465 1.03736
10293 1.04863 1.05178 1.06516 1.07891 1.08508 1.09323
10294 1.09411 1.09927 1.10980 1.11435 1.11913 1.12527
10295 1.13090 1.14588 1.15072 1.15403 1.16065 1.16119
10296 1.16697 1.17515 1.17752 1.18445 1.19490 1.19763
10297 1.20137 1.21309 1.22026 1.22485 1.22741 1.23471
10298 1.25018 1.25182 1.25800 1.26368 1.26551 1.27189
10299 1.27872 1.29359 1.29861 1.30289 1.31213 1.31626
10300 1.32653 1.33144 1.34031 1.34332 1.35629 1.35985
10301 1.37025 1.38291 1.38387 1.39211 1.40500 1.40747
10302 1.42398 1.43507 1.44252 1.44706 1.46592 1.47510
10303 1.49051 1.49853 1.52060 1.52616 1.53817 1.54788
10304 1.55084 1.55725 1.56312 1.57281 1.57522 1.58094
10305 1.58963 1.59110 1.59941 1.60185 1.60960 1.61240
10306 1.62067 1.62491 1.63018 1.63553 1.64153 1.64551
10307 1.64808 1.65773 1.66014 1.66298 1.66733 1.66760
10308 1.67580 1.67962 1.68376 1.68808 1.69460 1.69876
10309 1.70680 1.70927 1.71219 1.71843 1.72336 1.72519
10310 1.73803 1.74270 1.74692 1.75133 1.76366 1.76422
10311 1.77263 1.77787 1.78570 1.78956 1.79636 1.80429
10312 1.80561 1.80634 1.81889 1.82312 1.82814 1.83006
10313 1.83175 1.83472 1.84170 1.84386 1.85076 1.85766
10314 1.86265 1.87088 1.87356 1.88534 1.88706 1.89015
10315 1.90254 1.90416 1.91386 1.92008 1.92098 1.92744
10316 1.94148 1.94415 1.94973 1.96107 1.96975 1.97819
10317 1.98753 2.00154 2.00384 2.01581 2.02033 2.03587
10318 2.04127 2.04534 2.05382 2.05632 2.06629 2.07648
10319 2.08117 2.08960 2.09672 2.10310 2.10704 2.12006
10320 2.12349 2.13145 2.13330 2.13790 2.15056 2.15767
10321 2.16358 2.17144 2.17258 2.18359 2.20054 2.20552
10322 2.21929 2.22195 2.23003 2.24088 2.25193 2.25620
10323 2.26079 2.26806 2.28096 2.29439 2.30719 2.31212
10324 2.32145 2.32621 2.33749 2.34511 2.35023 2.35722
10325 2.36316 2.37436 2.38199 2.38628 2.39393 2.41317
10326 2.41935 2.42370 2.42729 2.43638 2.44428 2.45227
10327 2.47099 2.47788 2.48212 2.48597 2.49270 2.50553
10328 2.50888 2.51383 2.52224 2.52764 2.54366 2.54918
10329 2.55586 2.55856 2.56493 2.57054 2.57964 2.58568
10330 2.59027 2.59982 2.61057 2.61777 2.62077 2.63097
10331 2.63960 2.64159 2.64560 2.65430 2.65798 2.66139
10332 2.68152 2.68375 2.68698 2.69090 2.69401 2.69922
10333 2.70591 2.70808 2.72021 2.72505 2.72888 2.73778
10334 2.73923 2.74257 2.74983 2.76499 2.76663 2.76976
10335 2.77790 2.78240 2.78567 2.79236 2.79882 2.80722
10336 2.80878 2.81715 2.81867 2.82672 2.82825 2.83315
10337 2.84215 2.84350 2.85063 2.85694 2.86196 2.87053
10338 2.87636 2.88346 2.88619 2.89452 2.89628 2.90796
10339 2.91628 2.92200 2.92652 2.94057 2.94180 2.95223
10340 2.95734 2.96051 2.97032 2.97351 2.98171 2.98616
10341 2.99663 2.99771 3.01256 3.02718 3.03907 3.04123
10342 3.04680 3.05826 3.07090 3.07569 3.09140 3.09552
10343 3.11044 3.11226 3.11951 3.13002 3.14245 3.14722
10344 3.15433 3.16359 3.16478 3.17845 3.18271 3.18595
10345 3.19643 3.21155 3.22517 3.22818 3.23866 3.24427
10346 3.24808 3.24916 3.25573 3.26425 3.26862 3.27360
10347 3.27649 3.27994 3.28247 3.29137 3.30148 3.30803
10348 3.31307 3.31517 3.31798 3.32517 3.33261 3.34364
10349 3.34658 3.34867 3.35332 3.36123 3.36709 3.36875
10350 3.37358 3.38174 3.38434 3.39611 3.39908 3.40371
10351 3.41170 3.41894 3.42119 3.42937 3.43161 3.43680
10352 3.44155 3.44621 3.45147 3.46177 3.46887 3.47324
10353 3.47963 3.48678 3.49069 3.49786 3.50899 3.51119
10354 3.52065 3.52567 3.53062 3.53575 3.53954 3.54765
10355 3.55377 3.56263 3.57414 3.58008 3.59150 3.59330
10356 3.60136 3.61608 3.62012 3.62253 3.63632 3.63769
10357 3.65034 3.65884 3.66178 3.66426 3.67004 3.67837
10358 3.67876 3.68733 3.69147 3.69952 3.71291 3.72004
10359 3.73744 3.74831 3.75180 3.76046 3.77361 3.78383
10360 3.78763 3.78974 3.80910 3.81679 3.82683 3.83513
10361 3.84543 3.86315 3.86962 3.87763 3.88779 3.89298
10362 3.89502 3.91343 3.92184 3.93549 3.94884 3.98143
10363 3.99719 4.00855 4.01339 4.02226 4.03895 4.04755
10364 4.05881 4.06762 4.07753 4.09021 4.10021 4.10374
10365 4.10977 4.14115 4.14239 4.16768 4.18184 4.18862
10366 4.20463 4.20737 4.21396 4.22954 4.24985 4.25717
10367 4.26742 4.26794 4.27908 4.28757 4.29258 4.29688
10368 4.30182 4.31262 4.31831 4.32063 4.33230 4.33409
10369 4.35221 4.36259 4.36958 4.38210 4.39698 4.39966
10370 4.40866 4.41399 4.42044 4.43294 4.43996 4.44983
10371 4.45295 4.46774 4.46999 4.49063 4.53088 4.55840
10372 4.56670 4.57443 4.59591 4.61245 4.62131 4.63397
10373 4.65036 4.65666 4.68245 4.70083 4.71738 4.73909
10374 4.76882 4.77805 4.78335 4.79578 4.80077 4.81760
10375 4.83789 4.84626 4.88225 4.88564 4.90304 4.94539
10376 4.95014 4.98801 4.99555 5.01276 5.01831 5.04990
10377 5.05789 5.09359 5.15004 5.16223 5.20287 5.24940
10378 5.36828 5.41568 5.42236 5.45211 5.48543 5.50449
10379 5.53104 5.53663 5.53932 5.60543 5.66463 5.75245
10380 5.77438 5.81280 5.81923 5.82953 5.87383 5.87632
10381 5.91782 5.93625 6.12027 6.15617 6.16501 6.18784
10382 6.22146 6.26899 6.37382 6.43708 6.63154 6.66319
10383 6.68339 6.70581 6.73078 6.82042 6.86054 6.90088
10384 6.91076 6.92103 6.95456 6.98801 7.03308 7.16309
10385 7.23284 7.25728 7.27986 7.37185 7.37545 7.41678
10386 7.73502 22.34824 22.39029 22.43911 22.52830 22.55994
10387 22.57509 22.60210 22.65007 22.66417 22.69560 22.70543
10388 22.75443 22.78057 22.87813 22.97766 23.00230 23.20926
10389 23.49304 44.19639 44.28313 44.47463
10390 --------------------------------------------------------------
10391
10392 Ground-State Mulliken Net Atomic Charges
10393
10394 Atom Charge (a.u.)
10395 ----------------------------------------
10396 1 Br -0.585935
10397 2 Mg 0.821955
10398 3 O -0.380674
10399 4 C -0.057799
10400 5 H 0.168961
10401 6 H 0.107370
10402 7 C -0.044951
10403 8 H 0.118503
10404 9 H 0.149824
10405 10 C -0.184024
10406 11 H 0.121280
10407 12 H 0.124892
10408 13 C -0.202887
10409 14 H 0.125641
10410 15 H 0.114584
10411 16 O -0.403109
10412 17 C -0.061574
10413 18 H 0.163677
10414 19 H 0.100597
10415 20 C -0.058550
10416 21 H 0.172132
10417 22 H 0.101828
10418 23 C -0.164019
10419 24 H 0.102554
10420 25 H 0.126341
10421 26 C -0.192786
10422 27 H 0.142786
10423 28 H 0.110750
10424 29 C -0.750247
10425 30 H 0.147181
10426 31 C 0.011776
10427 32 H 0.154022
10428 33 C 0.084625
10429 34 H 0.151464
10430 35 C 0.139129
10431 36 C -0.314258
10432 37 H 0.132385
10433 38 C -0.092965
10434 39 H 0.113188
10435 40 C -0.141430
10436 41 H 0.109592
10437 42 C -0.105293
10438 43 H 0.107196
10439 44 C -0.223386
10440 45 H 0.150103
10441 46 O -0.382402
10442 47 C -0.190593
10443 48 H 0.112940
10444 49 H 0.120809
10445 50 H 0.128801
10446 ----------------------------------------
10447 Sum of atomic charges = 0.000000
10448
10449 -----------------------------------------------------------------
10450 Cartesian Multipole Moments
10451 -----------------------------------------------------------------
10452 Charge (ESU x 10^10)
10453 0.0000
10454 Dipole Moment (Debye)
10455 X -5.6183 Y 2.0787 Z 5.2049
10456 Tot 7.9358
10457 Quadrupole Moments (Debye-Ang)
10458 XX -132.0802 XY -13.0523 YY -153.1225
10459 XZ -2.1571 YZ -6.4342 ZZ -158.5684
10460 Octopole Moments (Debye-Ang^2)
10461 XXX -185.0282 XXY 1.0325 XYY -7.5786
10462 YYY -57.5826 XXZ 16.3021 XYZ 26.2325
10463 YYZ 28.4586 XZZ 0.6816 YZZ -19.5803
10464 ZZZ 45.8184
10465 Hexadecapole Moments (Debye-Ang^3)
10466 XXXX -8546.6146 XXXY -49.3734 XXYY -1903.2277
10467 XYYY 181.5246 YYYY -2482.4529 XXXZ -201.4044
10468 XXYZ 4.7802 XYYZ -133.8823 YYYZ -80.1054
10469 XXZZ -1877.7892 XYZZ 24.4245 YYZZ -724.7185
10470 XZZZ -387.9962 YZZZ -110.9545 ZZZZ -1786.4380
10471 -----------------------------------------------------------------
10472 Calculating analytic gradient of the SCF energy
10473 Gradient of SCF Energy
10474 1 2 3 4 5 6
10475 1 0.0000645 0.0005427 -0.0005596 0.0003794 0.0000119 -0.0001840
10476 2 -0.0004835 0.0021227 -0.0037003 0.0014051 -0.0000415 0.0000206
10477 3 -0.0001404 0.0006447 -0.0010932 0.0005278 0.0000432 0.0001135
10478 7 8 9 10 11 12
10479 1 0.0004041 -0.0000771 -0.0000145 -0.0003572 -0.0000010 0.0000514
10480 2 0.0011106 -0.0000384 -0.0002925 0.0002340 0.0000441 0.0000138
10481 3 -0.0004206 0.0001601 0.0002614 0.0001484 -0.0000515 -0.0000139
10482 13 14 15 16 17 18
10483 1 0.0000546 0.0000073 -0.0000369 0.0004487 0.0007536 -0.0008973
10484 2 -0.0002402 -0.0000070 -0.0000723 0.0007782 -0.0017200 0.0003045
10485 3 -0.0000937 0.0000493 0.0000166 -0.0010999 0.0004758 0.0009309
10486 19 20 21 22 23 24
10487 1 -0.0000927 -0.0000314 0.0000011 0.0000809 0.0004667 0.0001904
10488 2 -0.0000045 -0.0000790 -0.0003030 0.0000319 0.0005001 0.0006216
10489 3 0.0000428 0.0004494 0.0000259 0.0003775 0.0002681 0.0000736
10490 25 26 27 28 29 30
10491 1 0.0002330 -0.0015899 -0.0002742 -0.0001197 -0.0023548 0.0001365
10492 2 -0.0007234 0.0002841 -0.0000948 -0.0001560 0.0002665 -0.0007400
10493 3 0.0002802 -0.0001464 -0.0000853 -0.0004981 -0.0019991 0.0001932
10494 31 32 33 34 35 36
10495 1 0.0020531 -0.0004413 -0.0022348 0.0000915 0.0013742 0.0000958
10496 2 0.0019071 -0.0000830 0.0024820 -0.0008494 -0.0006459 0.0003252
10497 3 0.0009935 -0.0001973 -0.0000390 0.0000676 -0.0001617 -0.0000529
10498 37 38 39 40 41 42
10499 1 0.0005554 -0.0001123 0.0000222 -0.0000347 -0.0000646 0.0005832
10500 2 -0.0004877 -0.0000715 0.0000148 0.0005202 -0.0001818 -0.0007799
10501 3 0.0000185 -0.0001472 -0.0000160 0.0006090 -0.0000939 -0.0003672
10502 43 44 45 46 47 48
10503 1 -0.0001196 -0.0011695 0.0001071 0.0020856 0.0008385 -0.0005790
10504 2 0.0001305 0.0004470 -0.0001498 0.0008978 -0.0017247 -0.0011231
10505 3 0.0000545 -0.0004291 0.0001123 0.0018405 -0.0014600 -0.0002048
10506 49 50
10507 1 0.0000634 -0.0003504
10508 2 0.0001289 0.0002017
10509 3 0.0002024 -0.0001696
10510 Max gradient component = 3.700E-03
10511 RMS gradient = 7.826E-04
10512 Gradient time: CPU 1804.69 s wall 115.78 s
10513
10514 Step 22 :
10515 Energy is -3702.2800983045
10516 Maximum Tolerance Converged?
10517 Gradient 5.11991643e-03 5.00000000e-05 false
10518 Displacement 3.25677875e-01 1.20000000e-03 false
10519 Energy change 4.96790714e-04 1.00000000e-06 false
10520
10521
10522 OPTIMIZATION CYCLE: 23
10523
10524 Scaling Magnitude of Eigenvalues
10525 Minimum: -25.00000000 Maximum: 25.00000000
10526 144 Hessian Eigenvalues to form next step
10527 0.00010000 0.00203188 0.00490094 0.00644633 0.00670077
10528 0.00717154 0.00742848 0.00908428 0.01099113 0.01162027
10529 0.01389988 0.01731756 0.01882510 0.02018709 0.02097487
10530 0.02155306 0.02212147 0.02241396 0.02270669 0.02300491
10531 0.02310230 0.02327607 0.02341573 0.02589742 0.02720224
10532 0.02744844 0.03066536 0.03283349 0.03576371 0.03767212
10533 0.03854637 0.04285501 0.04630019 0.04675535 0.04821079
10534 0.05055894 0.05183677 0.05203574 0.05257612 0.05313626
10535 0.05559901 0.05631867 0.05684488 0.05811198 0.05860368
10536 0.06230203 0.06262856 0.06320882 0.06372761 0.06427001
10537 0.06858317 0.06922041 0.06956963 0.07044639 0.07237008
10538 0.08764114 0.08815680 0.08896118 0.08929415 0.09000208
10539 0.09094236 0.09384906 0.09857412 0.10044531 0.10343646
10540 0.10689281 0.10977133 0.11262545 0.11414921 0.11518416
10541 0.12606786 0.12940736 0.13111393 0.15641454 0.15932346
10542 0.15999530 0.16006780 0.16011709 0.16078998 0.16361849
10543 0.16831485 0.17503367 0.17826622 0.18552001 0.19673222
10544 0.20414026 0.20984869 0.21191113 0.21999818 0.22110414
10545 0.22852971 0.24164884 0.25114616 0.27233213 0.28070632
10546 0.28302039 0.28352063 0.28839978 0.29750150 0.29878048
10547 0.30901737 0.31878258 0.32567311 0.32616186 0.32780100
10548 0.33615516 0.34249776 0.34311593 0.34375503 0.34432036
10549 0.34693023 0.34716241 0.34753893 0.34839361 0.34906797
10550 0.34944918 0.34968112 0.35000968 0.35019136 0.35031270
10551 0.35061884 0.35192327 0.35673983 0.35684676 0.35689346
10552 0.35728311 0.35822845 0.36194909 0.36488241 0.36662289
10553 0.37268548 0.37512336 0.37590608 0.39614948 0.41020507
10554 0.43595168 0.44028585 0.45548191 0.46587543 0.47565403
10555 0.49540955 0.51169042 0.56566575 0.67173112
10556
10557 Minimum Search taking a RFO step
10558 Searching for Lambda that minimizes along all modes
10559 Value of Lambda -0.00114799
10560 Norm of Stepsize 0.64101122
10561 RMS of Stepsize 0.05341760
10562
10563 Performing Iterative Coordinate Back-Transformation
10564
10565 Starting from Previous Position
10566
10567 iter: 0 rms: 1.4981926357e-01 maxdev: 4.8220954878e-01
10568 iter: 1 rms: 8.8352941971e-03 maxdev: 3.4227394960e-02
10569 iter: 2 rms: 4.2139748229e-05 maxdev: 2.5124167165e-04
10570 iter: 3 rms: 2.2147837864e-09 maxdev: 2.2809636263e-08 Success!
10571
10572 Finished Iterative Coordinate Back-Transformation
10573 ----------------------------------------------------------------
10574 Standard Nuclear Orientation (Angstroms)
10575 I Atom X Y Z
10576 ----------------------------------------------------------------
10577 1 Br -1.6798715289 -1.6209954456 -2.0849049273
10578 2 Mg -1.4902967266 0.2108958649 -0.4618238104
10579 3 O -3.4819259505 0.6554943052 -0.0173160452
10580 4 C -4.6303055746 -0.1495138274 -0.3227548153
10581 5 H -4.2970388858 -0.9596840653 -0.9693972118
10582 6 H -5.0299340342 -0.5607051242 0.6094828916
10583 7 C -3.8685820327 2.0428039880 0.1246007548
10584 8 H -3.6082550767 2.3728036301 1.1306994274
10585 9 H -3.2889295451 2.6207763414 -0.5950788477
10586 10 C -5.6015995997 0.8163255791 -0.9709439196
10587 11 H -6.6304653750 0.4635580701 -0.9265635109
10588 12 H -5.3306865236 0.9686949252 -2.0170210071
10589 13 C -5.3672949894 2.0865309915 -0.1552011667
10590 14 H -5.6521211321 2.9946988307 -0.6833301228
10591 15 H -5.9323722541 2.0457892317 0.7775142319
10592 16 O -0.8890801501 -0.6784812505 1.2989654823
10593 17 C -0.0996711062 -0.0112741960 2.3056740094
10594 18 H 0.0830704030 1.0042049577 1.9586818446
10595 19 H -0.6890221535 0.0186170723 3.2257243625
10596 20 C -0.5584453032 -2.0755969732 1.3833039499
10597 21 H -0.9123369181 -2.5610585647 0.4769484924
10598 22 H -1.0641701462 -2.4953882543 2.2604171451
10599 23 C 1.1795599757 -0.8465780235 2.4680377756
10600 24 H 1.2904062545 -1.1609824817 3.5060966900
10601 25 H 2.0689355421 -0.2896361802 2.1807169854
10602 26 C 0.9453155352 -2.0559532216 1.5515381449
10603 27 H 1.4100499496 -1.8830795936 0.5782517132
10604 28 H 1.3392231046 -2.9843728659 1.9617515983
10605 29 C -0.4024874865 2.0202433481 -0.8788954847
10606 30 H -0.4909163724 2.7928175919 -0.1166174059
10607 31 C 0.9184749604 1.4099562376 -0.9884875025
10608 32 H 1.0583856013 0.8165847981 -1.8878101548
10609 33 C 1.9195965496 1.3660214330 -0.0902008506
10610 34 H -0.7804443807 2.3686437205 -1.8422873674
10611 35 C 3.1195490446 0.5132475695 -0.1840439540
10612 36 C 3.2430707161 -0.5215515872 -1.1193806824
10613 37 H 2.4402542111 -0.7340668858 -1.8130906349
10614 38 C 4.3787588586 -1.3100279720 -1.1676749279
10615 39 H 4.4421547052 -2.1015851792 -1.9042992700
10616 40 C 5.4241330334 -1.1049280424 -0.2772559385
10617 41 H 6.3068172664 -1.7305796990 -0.3153326592
10618 42 C 5.3121140562 -0.0967263041 0.6649905305
10619 43 H 6.1138446597 0.0781611026 1.3722973221
10620 44 C 4.1772397078 0.6993307114 0.7112239852
10621 45 H 4.1002448056 1.4720168164 1.4640409162
10622 46 O 1.8611795289 2.1327063659 1.0668981436
10623 47 C 2.1430554366 3.5013692329 0.8689582674
10624 48 H 2.1442417412 3.9730554977 1.8520929524
10625 49 H 3.1240059161 3.6386284430 0.4039258902
10626 50 H 1.3870178016 3.9840739585 0.2408784470
10627 ----------------------------------------------------------------
10628 Molecular Point Group C1 NOp = 1
10629 Largest Abelian Subgroup C1 NOp = 1
10630 Nuclear Repulsion Energy = 2663.66062677 hartrees
10631 There are 103 alpha and 103 beta electrons
10632 Applying Cartesian multipole field
10633 Component Value
10634 --------- -----
10635 (2,0,0) 1.00000E-12
10636 (0,2,0) 2.00000E-11
10637 (0,0,2) -3.00000E-11
10638 Nucleus-field energy = 2.4355152879e-09 hartrees
10639 Requested basis set is def2-TZVP
10640 There are 367 shells and 893 basis functions
10641 A cutoff of 1.0D-12 yielded 43934 shell pairs
10642 There are 249278 function pairs ( 311960 Cartesian)
10643 Smallest overlap matrix eigenvalue = 7.14E-06
10644 Guess MOs from SCF MO coefficient file
10645
10646 -----------------------------------------------------------------------
10647 General SCF calculation program by
10648 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
10649 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
10650 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
10651 Bang C. Huynh
10652 -----------------------------------------------------------------------
10653 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
10654 Correlation: 1.0000 wB97X-D
10655 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
10656 Dispersion: Grimme D
10657 A restricted SCF calculation will be
10658 performed using DIIS
10659 SCF converges when DIIS error is below 1.0e-08
10660 ---------------------------------------
10661 Cycle Energy DIIS error
10662 ---------------------------------------
10663 1 -3702.2520522234 4.66e-04
10664 2 -3702.2789015583 8.11e-05
10665 3 -3702.2803961914 3.54e-05
10666 4 -3702.2804901885 2.06e-05
10667 5 -3702.2805275861 2.65e-06
10668 6 -3702.2805285109 1.02e-06
10669 7 -3702.2805286688 3.57e-07
10670 8 -3702.2805286854 1.28e-07
10671 9 -3702.2805286877 4.77e-08
10672 10 -3702.2805286880 1.79e-08
10673 11 -3702.2805286880 7.30e-09 Convergence criterion met
10674 ---------------------------------------
10675 SCF time: CPU 7446.10s wall 480.00s
10676 SCF energy = -3702.28052869
10677 Total energy = -3702.28052869
10678
10679 --------------------------------------------------------------
10680
10681 Orbital Energies (a.u.)
10682 --------------------------------------------------------------
10683
10684 Alpha MOs
10685 -- Occupied --
10686 -483.04543 -62.59477 -56.38382 -56.38329 -56.38326 -46.92475
10687 -19.30683 -19.29867 -19.24955 -10.36028 -10.35315 -10.34041
10688 -10.34009 -10.31519 -10.31195 -10.30791 -10.30234 -10.28506
10689 -10.28436 -10.28391 -10.27235 -10.27209 -10.26968 -10.26888
10690 -10.26833 -10.26673 -10.23018 -8.73600 -6.55121 -6.54943
10691 -6.54935 -3.18428 -2.65612 -2.65555 -2.65548 -2.65404
10692 -2.65404 -1.91604 -1.91562 -1.91310 -1.18599 -1.17735
10693 -1.13840 -0.94733 -0.91863 -0.89374 -0.87694 -0.87242
10694 -0.85313 -0.83332 -0.82815 -0.78760 -0.78374 -0.73000
10695 -0.72262 -0.72006 -0.71174 -0.69685 -0.68863 -0.67174
10696 -0.63263 -0.62629 -0.62144 -0.61797 -0.60571 -0.60148
10697 -0.56266 -0.55875 -0.55475 -0.54546 -0.54199 -0.53907
10698 -0.52436 -0.52048 -0.51790 -0.51360 -0.50140 -0.49914
10699 -0.48622 -0.48508 -0.46626 -0.46295 -0.45886 -0.45396
10700 -0.44947 -0.44463 -0.44257 -0.43618 -0.43391 -0.41992
10701 -0.41606 -0.41402 -0.39972 -0.39284 -0.38715 -0.37685
10702 -0.35274 -0.34376 -0.32772 -0.32277 -0.32025 -0.31750
10703 -0.23671
10704 -- Virtual --
10705 0.04819 0.07044 0.07365 0.09970 0.10631 0.11450
10706 0.11989 0.12429 0.13463 0.13700 0.13890 0.14322
10707 0.14912 0.15309 0.15380 0.15828 0.16161 0.16810
10708 0.17025 0.17268 0.18201 0.18212 0.18375 0.18551
10709 0.18964 0.19326 0.19593 0.19936 0.20515 0.20707
10710 0.21303 0.21411 0.21497 0.21828 0.22401 0.23476
10711 0.23719 0.23983 0.24371 0.24865 0.25737 0.25847
10712 0.26292 0.26841 0.26938 0.27467 0.28017 0.28066
10713 0.28683 0.28907 0.29335 0.29862 0.30234 0.30720
10714 0.30878 0.31581 0.32049 0.32519 0.32785 0.33155
10715 0.33576 0.33988 0.34098 0.34851 0.35115 0.35342
10716 0.36175 0.36735 0.37096 0.37793 0.38232 0.38827
10717 0.38934 0.39565 0.39986 0.40294 0.41040 0.41291
10718 0.41849 0.42108 0.42713 0.43125 0.43622 0.43882
10719 0.44234 0.44635 0.44919 0.45109 0.45382 0.45773
10720 0.46267 0.46692 0.47029 0.47210 0.47828 0.48023
10721 0.48315 0.48395 0.48665 0.48963 0.49121 0.49549
10722 0.49755 0.50167 0.50285 0.50476 0.51030 0.51092
10723 0.51279 0.51694 0.51923 0.52442 0.52533 0.53044
10724 0.53452 0.53790 0.54177 0.54404 0.54620 0.54737
10725 0.54945 0.55589 0.55713 0.56154 0.56688 0.56938
10726 0.57380 0.57725 0.58035 0.58378 0.58911 0.59296
10727 0.59588 0.59987 0.60510 0.60652 0.61062 0.62045
10728 0.62894 0.63077 0.64084 0.64747 0.65373 0.66012
10729 0.66589 0.66991 0.67564 0.68468 0.68667 0.69398
10730 0.69715 0.70160 0.71093 0.71623 0.72680 0.72928
10731 0.73439 0.75065 0.75609 0.75932 0.76466 0.76665
10732 0.77469 0.78163 0.78594 0.78889 0.79650 0.80469
10733 0.80609 0.80986 0.81725 0.82142 0.82735 0.82825
10734 0.83686 0.84035 0.85307 0.86053 0.86848 0.87308
10735 0.87612 0.89476 0.89738 0.90414 0.90707 0.91099
10736 0.91652 0.92122 0.92748 0.92846 0.93650 0.94100
10737 0.94682 0.95068 0.95512 0.96156 0.96741 0.97336
10738 0.97826 0.98073 0.98690 0.99385 1.00306 1.00421
10739 1.01055 1.01741 1.02540 1.03140 1.03753 1.03968
10740 1.04815 1.05666 1.06372 1.07262 1.08459 1.09063
10741 1.09244 1.09831 1.10789 1.11235 1.11944 1.12258
10742 1.13406 1.14419 1.14886 1.15505 1.15931 1.16230
10743 1.16732 1.17726 1.18146 1.18963 1.19479 1.19771
10744 1.20490 1.21054 1.22415 1.22758 1.23356 1.23807
10745 1.25056 1.25350 1.26347 1.26922 1.27026 1.27542
10746 1.28052 1.28848 1.29948 1.30483 1.31372 1.31632
10747 1.32713 1.33006 1.34537 1.35071 1.36032 1.36134
10748 1.37719 1.38320 1.38930 1.39355 1.40599 1.40895
10749 1.42440 1.43344 1.44454 1.44617 1.46384 1.48264
10750 1.48956 1.50163 1.52132 1.52257 1.53665 1.54887
10751 1.55260 1.55873 1.56642 1.57138 1.57553 1.58504
10752 1.59078 1.59146 1.60207 1.60303 1.60988 1.61453
10753 1.62298 1.62473 1.62760 1.63374 1.63930 1.64347
10754 1.64752 1.65738 1.66322 1.66625 1.66890 1.67588
10755 1.67821 1.68141 1.68430 1.68974 1.69377 1.70040
10756 1.70598 1.70782 1.71735 1.71912 1.72416 1.73098
10757 1.73755 1.74292 1.74710 1.75130 1.76042 1.76766
10758 1.77590 1.77960 1.78316 1.79241 1.79904 1.80463
10759 1.80665 1.81156 1.81625 1.82355 1.82492 1.82814
10760 1.83087 1.83410 1.84101 1.84607 1.85420 1.85977
10761 1.86445 1.87218 1.87633 1.88687 1.89219 1.89489
10762 1.89823 1.90568 1.91507 1.91817 1.92299 1.93242
10763 1.94057 1.94733 1.95171 1.95877 1.97096 1.97316
10764 1.98343 1.99762 2.00428 2.01487 2.02885 2.03184
10765 2.03990 2.05078 2.05127 2.06898 2.07322 2.07937
10766 2.08465 2.09317 2.09417 2.10594 2.11122 2.11934
10767 2.12578 2.13332 2.13831 2.14645 2.15433 2.15844
10768 2.16368 2.17301 2.17418 2.18509 2.19679 2.20929
10769 2.22720 2.23024 2.23867 2.23982 2.25320 2.25563
10770 2.26323 2.26578 2.27300 2.29678 2.30483 2.31606
10771 2.32143 2.33299 2.33922 2.34319 2.35335 2.36332
10772 2.36594 2.37267 2.37862 2.38722 2.39307 2.41618
10773 2.41773 2.42619 2.42818 2.44027 2.44927 2.45462
10774 2.47052 2.47728 2.48118 2.48602 2.49878 2.50473
10775 2.50681 2.51656 2.52394 2.52856 2.54103 2.55161
10776 2.55396 2.55696 2.56832 2.57142 2.58248 2.58762
10777 2.58998 2.59512 2.61485 2.62134 2.62218 2.63181
10778 2.63853 2.64103 2.64656 2.65297 2.65313 2.66497
10779 2.68140 2.68572 2.69055 2.69173 2.69757 2.69921
10780 2.70330 2.71354 2.72182 2.72636 2.72905 2.73392
10781 2.73794 2.74532 2.75286 2.76497 2.76727 2.77276
10782 2.77975 2.78404 2.78873 2.79221 2.79967 2.80754
10783 2.81028 2.81867 2.82141 2.82652 2.83178 2.83635
10784 2.84048 2.84598 2.85255 2.85740 2.86582 2.87675
10785 2.87985 2.88372 2.88631 2.89633 2.90256 2.90844
10786 2.91912 2.92038 2.92694 2.93849 2.94374 2.94989
10787 2.96132 2.96615 2.96975 2.97522 2.98159 2.99087
10788 2.99383 2.99717 3.01276 3.02787 3.03725 3.04280
10789 3.04810 3.06227 3.06876 3.08132 3.09558 3.09704
10790 3.10902 3.11323 3.12456 3.13520 3.13763 3.14486
10791 3.14857 3.16337 3.17037 3.17476 3.18226 3.18374
10792 3.19567 3.20683 3.22533 3.23045 3.23584 3.24586
10793 3.25015 3.25400 3.26071 3.26280 3.26600 3.27508
10794 3.27732 3.28267 3.28660 3.29042 3.30225 3.30772
10795 3.31358 3.31916 3.32012 3.32698 3.33815 3.33951
10796 3.34366 3.34992 3.35378 3.36098 3.36666 3.36811
10797 3.37275 3.38268 3.38424 3.39183 3.40326 3.40666
10798 3.40952 3.42003 3.42147 3.42588 3.43470 3.43725
10799 3.44313 3.44723 3.45415 3.46614 3.46837 3.47585
10800 3.48230 3.48556 3.49198 3.49728 3.50828 3.51199
10801 3.51862 3.52821 3.53109 3.54030 3.54364 3.55043
10802 3.55808 3.56069 3.57603 3.58202 3.58606 3.59767
10803 3.60169 3.61689 3.61974 3.62521 3.63342 3.63870
10804 3.64933 3.65690 3.66592 3.67200 3.67908 3.68051
10805 3.68363 3.68854 3.69269 3.70391 3.71781 3.72685
10806 3.73258 3.74577 3.75329 3.76146 3.77157 3.78717
10807 3.78971 3.79638 3.81405 3.82234 3.82862 3.83464
10808 3.84935 3.86053 3.86167 3.87718 3.89064 3.89443
10809 3.89828 3.91855 3.92784 3.93204 3.95508 3.97486
10810 3.99937 4.01058 4.01961 4.02564 4.04178 4.04808
10811 4.06604 4.06979 4.07780 4.08856 4.09912 4.10375
10812 4.11406 4.14202 4.14331 4.16679 4.17870 4.18814
10813 4.20636 4.21213 4.21774 4.23057 4.25169 4.25292
10814 4.26588 4.26723 4.28130 4.28922 4.29354 4.29746
10815 4.30492 4.31530 4.31850 4.32235 4.33404 4.33858
10816 4.34834 4.36019 4.36723 4.38047 4.39515 4.40117
10817 4.41059 4.41688 4.42168 4.43505 4.43964 4.44870
10818 4.44986 4.46771 4.47044 4.49318 4.52566 4.55803
10819 4.57055 4.58082 4.59301 4.61289 4.62676 4.63485
10820 4.64902 4.66437 4.68291 4.70312 4.70619 4.73986
10821 4.76630 4.77329 4.78334 4.79471 4.80216 4.81886
10822 4.83876 4.84802 4.88622 4.88740 4.90155 4.94338
10823 4.94599 4.98632 5.00249 5.01668 5.02493 5.05077
10824 5.05904 5.08652 5.14901 5.16281 5.20134 5.24751
10825 5.36576 5.41362 5.42106 5.44973 5.47979 5.49974
10826 5.53057 5.53661 5.54034 5.60391 5.66025 5.75287
10827 5.77649 5.81574 5.82287 5.83448 5.87132 5.88847
10828 5.91858 5.94744 6.12202 6.15423 6.16639 6.18325
10829 6.22561 6.26061 6.38091 6.44575 6.63100 6.66307
10830 6.67929 6.70309 6.72740 6.82205 6.85776 6.90169
10831 6.91304 6.92443 6.94830 6.98573 7.03590 7.15638
10832 7.24050 7.26150 7.27597 7.35948 7.36678 7.43132
10833 7.73395 22.34190 22.39288 22.44834 22.52932 22.55472
10834 22.57303 22.60086 22.66370 22.68126 22.69649 22.71260
10835 22.75994 22.77636 22.87999 22.97975 23.00158 23.20901
10836 23.49019 44.19731 44.28700 44.48202
10837 --------------------------------------------------------------
10838
10839 Ground-State Mulliken Net Atomic Charges
10840
10841 Atom Charge (a.u.)
10842 ----------------------------------------
10843 1 Br -0.588253
10844 2 Mg 0.828655
10845 3 O -0.385907
10846 4 C -0.054602
10847 5 H 0.168202
10848 6 H 0.107188
10849 7 C -0.045960
10850 8 H 0.118507
10851 9 H 0.147318
10852 10 C -0.183590
10853 11 H 0.121166
10854 12 H 0.125270
10855 13 C -0.201997
10856 14 H 0.125343
10857 15 H 0.114365
10858 16 O -0.406408
10859 17 C -0.052364
10860 18 H 0.156888
10861 19 H 0.099907
10862 20 C -0.062947
10863 21 H 0.174500
10864 22 H 0.101452
10865 23 C -0.159807
10866 24 H 0.102534
10867 25 H 0.122246
10868 26 C -0.178952
10869 27 H 0.130753
10870 28 H 0.110793
10871 29 C -0.747113
10872 30 H 0.140413
10873 31 C 0.016376
10874 32 H 0.153899
10875 33 C 0.067299
10876 34 H 0.153672
10877 35 C 0.150896
10878 36 C -0.330537
10879 37 H 0.137998
10880 38 C -0.085437
10881 39 H 0.113611
10882 40 C -0.144783
10883 41 H 0.109975
10884 42 C -0.099865
10885 43 H 0.107617
10886 44 C -0.222037
10887 45 H 0.149216
10888 46 O -0.380314
10889 47 C -0.184594
10890 48 H 0.115097
10891 49 H 0.124450
10892 50 H 0.119862
10893 ----------------------------------------
10894 Sum of atomic charges = 0.000000
10895
10896 -----------------------------------------------------------------
10897 Cartesian Multipole Moments
10898 -----------------------------------------------------------------
10899 Charge (ESU x 10^10)
10900 -0.0000
10901 Dipole Moment (Debye)
10902 X -5.3562 Y 2.2582 Z 5.1869
10903 Tot 7.7906
10904 Quadrupole Moments (Debye-Ang)
10905 XX -132.0953 XY -13.6487 YY -152.7050
10906 XZ -2.6521 YZ -5.9464 ZZ -159.6717
10907 Octopole Moments (Debye-Ang^2)
10908 XXX -177.8028 XXY 4.6676 XYY -4.4045
10909 YYY -55.4203 XXZ 19.7429 XYZ 26.9296
10910 YYZ 28.8300 XZZ 4.4399 YZZ -16.9419
10911 ZZZ 49.5487
10912 Hexadecapole Moments (Debye-Ang^3)
10913 XXXX -8571.8660 XXXY 0.6779 XXYY -1897.3358
10914 XYYY 232.9949 YYYY -2434.2889 XXXZ -254.2473
10915 XXYZ -10.0470 XYYZ -148.3014 YYYZ -101.2967
10916 XXZZ -1891.0971 XYZZ 42.7687 YYZZ -717.2350
10917 XZZZ -440.0685 YZZZ -138.2693 ZZZZ -1797.0792
10918 -----------------------------------------------------------------
10919 Calculating analytic gradient of the SCF energy
10920 Gradient of SCF Energy
10921 1 2 3 4 5 6
10922 1 -0.0001578 0.0012785 -0.0029846 0.0015104 0.0000608 -0.0001396
10923 2 -0.0008085 0.0020344 -0.0039216 0.0019527 -0.0000425 -0.0001056
10924 3 -0.0002084 0.0000234 -0.0009690 0.0010315 -0.0002236 0.0001389
10925 7 8 9 10 11 12
10926 1 0.0000986 0.0000037 -0.0002964 -0.0004537 0.0000094 0.0000388
10927 2 0.0009663 0.0000760 -0.0000744 0.0005024 -0.0000033 0.0000228
10928 3 -0.0003531 0.0000455 0.0003938 -0.0001456 -0.0000065 0.0000101
10929 13 14 15 16 17 18
10930 1 0.0001150 0.0000425 -0.0000656 0.0013871 0.0003171 -0.0012252
10931 2 -0.0004870 0.0000204 0.0000222 0.0013572 -0.0027831 0.0005944
10932 3 -0.0001332 -0.0000241 0.0000642 0.0005113 0.0007064 -0.0000161
10933 19 20 21 22 23 24
10934 1 -0.0000790 -0.0007073 0.0002577 0.0002089 0.0021948 -0.0005381
10935 2 0.0004392 0.0001966 -0.0002413 0.0001779 0.0006681 -0.0003925
10936 3 -0.0000710 -0.0016145 0.0000601 0.0006845 -0.0011623 0.0000111
10937 25 26 27 28 29 30
10938 1 0.0011282 -0.0021961 -0.0004149 0.0003827 -0.0019489 0.0000462
10939 2 0.0000142 -0.0002262 0.0007359 0.0000452 0.0003913 -0.0008978
10940 3 -0.0005262 0.0023001 -0.0007306 0.0000597 -0.0022463 0.0001755
10941 31 32 33 34 35 36
10942 1 0.0044460 -0.0020641 -0.0040172 -0.0002029 0.0014385 -0.0008473
10943 2 0.0028112 -0.0000359 0.0014307 -0.0010686 -0.0022740 0.0007865
10944 3 0.0005148 -0.0001374 0.0018650 -0.0004423 -0.0000889 0.0005503
10945 37 38 39 40 41 42
10946 1 0.0008390 0.0005342 0.0000181 -0.0001225 -0.0000356 0.0006933
10947 2 -0.0004941 -0.0003084 0.0000696 0.0004116 -0.0001949 -0.0005268
10948 3 -0.0001549 0.0000950 -0.0000249 0.0001479 -0.0000640 0.0002646
10949 43 44 45 46 47 48
10950 1 0.0000535 -0.0010177 0.0002913 0.0029391 0.0002670 0.0000037
10951 2 0.0001208 0.0001702 -0.0001536 -0.0005798 -0.0015241 0.0000800
10952 3 -0.0000683 -0.0005937 0.0003635 -0.0002357 -0.0000826 -0.0000199
10953 49 50
10954 1 -0.0005096 -0.0005801
10955 2 0.0003655 0.0006805
10956 3 0.0001866 0.0001391
10957 Max gradient component = 4.446E-03
10958 RMS gradient = 1.065E-03
10959 Gradient time: CPU 1825.28 s wall 116.99 s
10960
10961 Step 23 :
10962 Energy is -3702.2805286880
10963 Maximum Tolerance Converged?
10964 Gradient 4.77274806e-03 5.00000000e-05 false
10965 Displacement 2.49104882e-01 1.20000000e-03 false
10966 Energy change 4.30383500e-04 1.00000000e-06 false
10967
10968
10969 OPTIMIZATION CYCLE: 24
10970
10971 Scaling Magnitude of Eigenvalues
10972 Minimum: -25.00000000 Maximum: 25.00000000
10973 144 Hessian Eigenvalues to form next step
10974 0.00010000 0.00309995 0.00497427 0.00657189 0.00669662
10975 0.00712886 0.00759019 0.00906605 0.01082208 0.01160496
10976 0.01398569 0.01743477 0.01991683 0.02071620 0.02097479
10977 0.02162738 0.02224028 0.02244940 0.02271404 0.02299182
10978 0.02311190 0.02329908 0.02341068 0.02563067 0.02720362
10979 0.02741602 0.03066517 0.03284192 0.03588158 0.03795221
10980 0.03861464 0.04289698 0.04593415 0.04747762 0.04821320
10981 0.05062842 0.05185313 0.05211014 0.05313401 0.05428696
10982 0.05623910 0.05669924 0.05787160 0.05829694 0.05860252
10983 0.06229576 0.06275270 0.06321287 0.06374732 0.06427551
10984 0.06860404 0.06954378 0.07038767 0.07070013 0.07447990
10985 0.08768667 0.08811891 0.08929124 0.08992604 0.09041956
10986 0.09090324 0.09406837 0.09856392 0.10077371 0.10402998
10987 0.10710765 0.10970286 0.11414701 0.11493381 0.11713576
10988 0.12522485 0.13059027 0.13270899 0.15735492 0.15972321
10989 0.16000420 0.16008198 0.16072087 0.16228411 0.16330709
10990 0.16875213 0.17442731 0.17789657 0.18620766 0.19198763
10991 0.20380455 0.20839764 0.21223130 0.22000803 0.22130580
10992 0.23599927 0.25030992 0.26026780 0.27225152 0.28084844
10993 0.28252388 0.28338105 0.28669171 0.29874500 0.29915790
10994 0.30840239 0.31862685 0.32534765 0.32606444 0.32776529
10995 0.33433111 0.34252602 0.34313320 0.34369331 0.34425010
10996 0.34690326 0.34700834 0.34754251 0.34839362 0.34910678
10997 0.34944364 0.34969248 0.34999602 0.35029107 0.35046346
10998 0.35064023 0.35189406 0.35681708 0.35688589 0.35697743
10999 0.35766411 0.35868437 0.36137269 0.36465960 0.36668666
11000 0.37255841 0.37490893 0.37645824 0.39531850 0.41023974
11001 0.43167689 0.44044759 0.45287141 0.46347835 0.46805975
11002 0.49005985 0.51145986 0.53998550 0.62795743
11003
11004 Minimum Search taking a RFO step
11005 Searching for Lambda that minimizes along all modes
11006 Value of Lambda -0.00088437
11007 Norm of Stepsize 0.58082815
11008 RMS of Stepsize 0.04840235
11009
11010 Performing Iterative Coordinate Back-Transformation
11011
11012 Starting from Previous Position
11013
11014 iter: 0 rms: 1.1980470942e-01 maxdev: 4.0027148804e-01
11015 iter: 1 rms: 6.5260267350e-03 maxdev: 2.7383631345e-02
11016 iter: 2 rms: 1.6690297828e-05 maxdev: 1.2142571654e-04
11017 iter: 3 rms: 2.0698231602e-10 maxdev: 1.8434518950e-09 Success!
11018
11019 Finished Iterative Coordinate Back-Transformation
11020 ----------------------------------------------------------------
11021 Standard Nuclear Orientation (Angstroms)
11022 I Atom X Y Z
11023 ----------------------------------------------------------------
11024 1 Br -1.7603542096 -1.5907200761 -2.1530812959
11025 2 Mg -1.5030885513 0.2085005667 -0.5039837864
11026 3 O -3.4724691877 0.6854612185 -0.0194976313
11027 4 C -4.6388371562 -0.1289402411 -0.2150119699
11028 5 H -4.3441293137 -0.9754336082 -0.8331024116
11029 6 H -4.9868415826 -0.4838562759 0.7600030082
11030 7 C -3.8455921767 2.0821266632 0.0562694362
11031 8 H -3.5225346198 2.4736837483 1.0212419726
11032 9 H -3.3090249681 2.6085033036 -0.7329766735
11033 10 C -5.6424574089 0.8039962977 -0.8613509687
11034 11 H -6.6681978184 0.4607663800 -0.7389141032
11035 12 H -5.4306321130 0.8945667255 -1.9280382555
11036 13 C -5.3581885228 2.1172150237 -0.1341599363
11037 14 H -5.6738231524 2.9959286851 -0.6937330610
11038 15 H -5.8655527075 2.1305119964 0.8319276463
11039 16 O -0.8872585001 -0.7202340756 1.2284969442
11040 17 C -0.1855942117 -0.0549319996 2.3009749831
11041 18 H 0.0007057888 0.9712434554 1.9884868635
11042 19 H -0.8371492191 -0.0575246043 3.1783527305
11043 20 C -0.4906210684 -2.1028760573 1.2802887237
11044 21 H -0.7841815213 -2.5728664173 0.3448200297
11045 22 H -1.0060513736 -2.5799371011 2.1219580240
11046 23 C 1.0992964776 -0.8661260586 2.5378417299
11047 24 H 1.1110560548 -1.2585402913 3.5551601214
11048 25 H 1.9949150529 -0.2665345593 2.3941978504
11049 26 C 0.9988407772 -2.0020247894 1.5111668194
11050 27 H 1.4873419997 -1.7129606467 0.5779241857
11051 28 H 1.4435462482 -2.9341599604 1.8552027605
11052 29 C -0.3896083838 2.0011765906 -0.9229615179
11053 30 H -0.4768864112 2.7801788168 -0.1668884777
11054 31 C 0.9269048083 1.3811409566 -1.0164967549
11055 32 H 1.0771388235 0.7816891555 -1.9101738823
11056 33 C 1.9194971298 1.3484111890 -0.1082673979
11057 34 H -0.7573598942 2.3450944935 -1.8917218408
11058 35 C 3.1271872808 0.5076511258 -0.1833706611
11059 36 C 3.2850600047 -0.5126879011 -1.1302105411
11060 37 H 2.5036440976 -0.7198302711 -1.8494167133
11061 38 C 4.4268448804 -1.2923535042 -1.1583043529
11062 39 H 4.5163598199 -2.0727430340 -1.9041342219
11063 40 C 5.4459647794 -1.0933731489 -0.2359516396
11064 41 H 6.3337762544 -1.7123585455 -0.2582507194
11065 42 C 5.3003233243 -0.0995851037 0.7166109961
11066 43 H 6.0802568023 0.0704314234 1.4490393750
11067 44 C 4.1588663263 0.6881446423 0.7429493596
11068 45 H 4.0544010888 1.4488156070 1.5045169031
11069 46 O 1.8374560192 2.1279763820 1.0396673623
11070 47 C 2.1533411616 3.4875567690 0.8311694179
11071 48 H 2.1001364018 3.9788875227 1.8029426127
11072 49 H 3.1637680962 3.6011956095 0.4256424396
11073 50 H 1.4442506924 3.9650288003 0.1471462552
11074 ----------------------------------------------------------------
11075 Molecular Point Group C1 NOp = 1
11076 Largest Abelian Subgroup C1 NOp = 1
11077 Nuclear Repulsion Energy = 2658.82460417 hartrees
11078 There are 103 alpha and 103 beta electrons
11079 Applying Cartesian multipole field
11080 Component Value
11081 --------- -----
11082 (2,0,0) 1.00000E-12
11083 (0,2,0) 2.00000E-11
11084 (0,0,2) -3.00000E-11
11085 Nucleus-field energy = 1.3536567718e-09 hartrees
11086 Requested basis set is def2-TZVP
11087 There are 367 shells and 893 basis functions
11088 A cutoff of 1.0D-12 yielded 43869 shell pairs
11089 There are 248787 function pairs ( 311323 Cartesian)
11090 Smallest overlap matrix eigenvalue = 7.24E-06
11091 Guess MOs from SCF MO coefficient file
11092
11093 -----------------------------------------------------------------------
11094 General SCF calculation program by
11095 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
11096 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
11097 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
11098 Bang C. Huynh
11099 -----------------------------------------------------------------------
11100 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
11101 Correlation: 1.0000 wB97X-D
11102 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
11103 Dispersion: Grimme D
11104 A restricted SCF calculation will be
11105 performed using DIIS
11106 SCF converges when DIIS error is below 1.0e-08
11107 ---------------------------------------
11108 Cycle Energy DIIS error
11109 ---------------------------------------
11110 1 -3702.2560991307 4.35e-04
11111 2 -3702.2795695379 7.38e-05
11112 3 -3702.2808744695 2.08e-05
11113 4 -3702.2809179441 1.73e-05
11114 5 -3702.2809419364 2.72e-06
11115 6 -3702.2809426978 9.08e-07
11116 7 -3702.2809428198 2.27e-07
11117 8 -3702.2809428275 6.87e-08
11118 9 -3702.2809428282 3.69e-08
11119 10 -3702.2809428283 1.08e-08
11120 11 -3702.2809428283 4.59e-09 Convergence criterion met
11121 ---------------------------------------
11122 SCF time: CPU 7344.64s wall 474.00s
11123 SCF energy = -3702.28094283
11124 Total energy = -3702.28094283
11125
11126 --------------------------------------------------------------
11127
11128 Orbital Energies (a.u.)
11129 --------------------------------------------------------------
11130
11131 Alpha MOs
11132 -- Occupied --
11133 -483.04458 -62.59392 -56.38297 -56.38244 -56.38241 -46.92408
11134 -19.30693 -19.29932 -19.24871 -10.36041 -10.35388 -10.34253
11135 -10.34107 -10.31460 -10.31213 -10.30811 -10.30162 -10.28691
11136 -10.28529 -10.28401 -10.27247 -10.27230 -10.26938 -10.26903
11137 -10.26835 -10.26673 -10.22950 -8.73516 -6.55036 -6.54859
11138 -6.54850 -3.18367 -2.65527 -2.65471 -2.65463 -2.65320
11139 -2.65319 -1.91547 -1.91500 -1.91248 -1.18599 -1.17788
11140 -1.13746 -0.94737 -0.91892 -0.89556 -0.87667 -0.87266
11141 -0.85407 -0.83332 -0.82824 -0.78665 -0.78279 -0.72977
11142 -0.72282 -0.72029 -0.71253 -0.69813 -0.68886 -0.67166
11143 -0.63273 -0.62677 -0.62086 -0.61887 -0.60568 -0.60314
11144 -0.56249 -0.55935 -0.55431 -0.54558 -0.54247 -0.53804
11145 -0.52439 -0.52107 -0.51788 -0.51329 -0.50208 -0.49987
11146 -0.48620 -0.48554 -0.46674 -0.46423 -0.45847 -0.45453
11147 -0.44952 -0.44605 -0.44276 -0.43666 -0.43461 -0.41978
11148 -0.41831 -0.41417 -0.39935 -0.39286 -0.38739 -0.37625
11149 -0.35195 -0.34388 -0.32745 -0.32199 -0.31958 -0.31776
11150 -0.23620
11151 -- Virtual --
11152 0.04802 0.07056 0.07328 0.09982 0.10589 0.11398
11153 0.11969 0.12400 0.13410 0.13663 0.13880 0.14308
11154 0.14930 0.15283 0.15307 0.15796 0.16083 0.16780
11155 0.16981 0.17138 0.18159 0.18278 0.18341 0.18594
11156 0.18978 0.19382 0.19599 0.19795 0.20434 0.20689
11157 0.21186 0.21402 0.21515 0.21875 0.22462 0.23555
11158 0.23666 0.23971 0.24263 0.24787 0.25601 0.25962
11159 0.26268 0.26717 0.27009 0.27361 0.27737 0.28147
11160 0.28394 0.28919 0.29059 0.29707 0.30122 0.30472
11161 0.30833 0.31610 0.32069 0.32415 0.32623 0.33183
11162 0.33547 0.33761 0.34061 0.34841 0.35041 0.35394
11163 0.36353 0.36667 0.37074 0.37730 0.38301 0.38795
11164 0.38902 0.39369 0.39843 0.40287 0.40847 0.41329
11165 0.41917 0.42055 0.42733 0.43089 0.43476 0.43927
11166 0.44380 0.44779 0.44919 0.45137 0.45499 0.45689
11167 0.46454 0.46865 0.46987 0.47220 0.47729 0.48012
11168 0.48274 0.48297 0.48683 0.48925 0.49090 0.49383
11169 0.49638 0.50069 0.50227 0.50369 0.51013 0.51058
11170 0.51152 0.51626 0.51827 0.52266 0.52535 0.53015
11171 0.53354 0.53564 0.53788 0.54315 0.54470 0.54663
11172 0.55065 0.55541 0.55669 0.56045 0.56450 0.56719
11173 0.57205 0.57590 0.57994 0.58373 0.58951 0.59212
11174 0.59703 0.59857 0.60292 0.60877 0.61110 0.61882
11175 0.62326 0.63049 0.64108 0.64355 0.65159 0.65709
11176 0.66358 0.67324 0.67729 0.68154 0.68858 0.69570
11177 0.69680 0.70053 0.71185 0.72314 0.72823 0.73134
11178 0.73579 0.74750 0.75613 0.75846 0.76050 0.76494
11179 0.77458 0.77868 0.78520 0.78899 0.79401 0.80313
11180 0.80704 0.80944 0.81221 0.82270 0.82557 0.82958
11181 0.83892 0.84213 0.85230 0.85997 0.86741 0.87710
11182 0.87903 0.89292 0.89902 0.90141 0.90227 0.90807
11183 0.91413 0.92330 0.92865 0.92955 0.93795 0.94158
11184 0.94557 0.94759 0.95263 0.95651 0.96758 0.97060
11185 0.97712 0.97945 0.98475 0.99104 0.99797 1.00259
11186 1.01186 1.01376 1.02325 1.02874 1.03663 1.04504
11187 1.04919 1.05739 1.06449 1.06872 1.08281 1.08941
11188 1.09423 1.09866 1.10828 1.11358 1.11743 1.12539
11189 1.12859 1.14193 1.14843 1.15471 1.15996 1.16521
11190 1.16840 1.17068 1.18075 1.18436 1.19339 1.19571
11191 1.20329 1.20597 1.22647 1.22708 1.23666 1.24392
11192 1.25065 1.25280 1.26574 1.26962 1.27161 1.27341
11193 1.28435 1.28728 1.30273 1.30385 1.31348 1.31479
11194 1.32750 1.33080 1.34627 1.35116 1.35603 1.35871
11195 1.37492 1.38020 1.38876 1.39270 1.40188 1.40674
11196 1.42460 1.42940 1.44395 1.44967 1.46955 1.48313
11197 1.48584 1.50035 1.52124 1.52305 1.53674 1.54698
11198 1.55409 1.55868 1.56590 1.57057 1.57519 1.58402
11199 1.58955 1.59449 1.60154 1.60502 1.61038 1.61599
11200 1.62120 1.62387 1.62805 1.63151 1.63874 1.64408
11201 1.64755 1.65483 1.66342 1.66476 1.66907 1.67685
11202 1.67877 1.68138 1.68534 1.69146 1.69315 1.69749
11203 1.70393 1.70628 1.71400 1.71872 1.72352 1.73255
11204 1.73884 1.74636 1.74870 1.75017 1.75770 1.76415
11205 1.77473 1.77640 1.78285 1.78987 1.80233 1.80339
11206 1.80530 1.81276 1.81471 1.81623 1.82095 1.82400
11207 1.82958 1.83771 1.84200 1.84622 1.84822 1.86022
11208 1.86547 1.87224 1.87608 1.88253 1.88623 1.89059
11209 1.89537 1.90329 1.91376 1.91770 1.92529 1.92982
11210 1.93889 1.94140 1.95126 1.96028 1.96614 1.97348
11211 1.98115 1.99628 2.00073 2.01247 2.02517 2.02777
11212 2.04387 2.04902 2.05098 2.06979 2.07351 2.07974
11213 2.08396 2.08847 2.09478 2.10668 2.11211 2.11415
11214 2.12246 2.13015 2.13853 2.14568 2.15545 2.15701
11215 2.16046 2.17242 2.17688 2.18557 2.19782 2.21043
11216 2.22646 2.22857 2.23353 2.24492 2.25103 2.25508
11217 2.26533 2.26697 2.27553 2.29828 2.30679 2.31383
11218 2.32181 2.33203 2.33962 2.34884 2.35262 2.36238
11219 2.36637 2.37502 2.37669 2.38492 2.39569 2.41430
11220 2.41731 2.42639 2.43279 2.43719 2.45073 2.45423
11221 2.47073 2.47483 2.48112 2.48568 2.49654 2.50433
11222 2.50616 2.51609 2.52314 2.53335 2.54204 2.54457
11223 2.55098 2.56154 2.56629 2.57257 2.58182 2.58765
11224 2.58902 2.59672 2.61581 2.62312 2.62439 2.62957
11225 2.63650 2.64104 2.64961 2.65299 2.65612 2.66083
11226 2.68046 2.68564 2.68936 2.69092 2.69474 2.69961
11227 2.70384 2.71390 2.71932 2.72468 2.72738 2.72985
11228 2.73706 2.74566 2.75405 2.75788 2.76631 2.77538
11229 2.78104 2.78218 2.78444 2.78914 2.79341 2.80324
11230 2.80664 2.81429 2.81886 2.82395 2.83150 2.83785
11231 2.84084 2.84638 2.85194 2.85848 2.86410 2.87487
11232 2.87648 2.88117 2.88404 2.89076 2.89766 2.90456
11233 2.91193 2.92081 2.92642 2.92772 2.94184 2.94799
11234 2.95835 2.96647 2.96865 2.97190 2.98199 2.98687
11235 2.99323 2.99857 3.01636 3.02628 3.03580 3.03950
11236 3.04189 3.05498 3.07079 3.07866 3.09322 3.09590
11237 3.10995 3.11086 3.12406 3.13048 3.13974 3.14475
11238 3.14784 3.16629 3.16779 3.17295 3.18059 3.18344
11239 3.19562 3.20409 3.21961 3.22636 3.23388 3.24709
11240 3.24898 3.25014 3.25653 3.26198 3.26597 3.27204
11241 3.27767 3.28160 3.28490 3.28904 3.29978 3.30842
11242 3.31197 3.31377 3.31957 3.32643 3.33097 3.34035
11243 3.34339 3.34722 3.35228 3.35454 3.36329 3.36813
11244 3.37283 3.38204 3.38458 3.39052 3.40037 3.40512
11245 3.40825 3.42060 3.42202 3.42531 3.43581 3.43769
11246 3.44275 3.44816 3.45210 3.46471 3.47099 3.47284
11247 3.47502 3.48495 3.49467 3.49869 3.50204 3.51389
11248 3.51869 3.52666 3.53169 3.53996 3.54739 3.55149
11249 3.56181 3.56290 3.57444 3.58364 3.58426 3.59594
11250 3.59767 3.61259 3.61973 3.62266 3.62709 3.63516
11251 3.64663 3.65526 3.66290 3.66867 3.67860 3.68013
11252 3.68640 3.68986 3.69194 3.70083 3.71689 3.72115
11253 3.72739 3.74367 3.75643 3.76346 3.77922 3.78654
11254 3.79222 3.79896 3.81281 3.82273 3.82924 3.83537
11255 3.84728 3.86006 3.86203 3.87595 3.89029 3.89355
11256 3.89674 3.91400 3.91956 3.93141 3.96149 3.97669
11257 4.00038 4.01078 4.02683 4.03219 4.03803 4.04913
11258 4.06687 4.06974 4.07740 4.08729 4.10010 4.10352
11259 4.11561 4.14011 4.14365 4.16747 4.17750 4.18297
11260 4.20498 4.21150 4.21513 4.23319 4.24801 4.25315
11261 4.26088 4.26758 4.27728 4.28845 4.29191 4.29443
11262 4.31091 4.31581 4.31730 4.32181 4.33277 4.33644
11263 4.34717 4.35833 4.36632 4.37865 4.39582 4.40344
11264 4.40672 4.41759 4.42402 4.43516 4.43836 4.44829
11265 4.45204 4.45968 4.46788 4.49138 4.52673 4.55955
11266 4.57221 4.58961 4.59191 4.61271 4.62255 4.63842
11267 4.64091 4.66754 4.68591 4.70238 4.71195 4.74196
11268 4.76090 4.76935 4.78453 4.79540 4.80276 4.81987
11269 4.83614 4.84229 4.86903 4.88574 4.90002 4.94437
11270 4.94823 4.98538 5.00411 5.01638 5.02469 5.04883
11271 5.06107 5.08928 5.12001 5.16233 5.20157 5.24787
11272 5.36665 5.41441 5.42044 5.44774 5.48293 5.49673
11273 5.53386 5.53605 5.53974 5.60263 5.66237 5.75247
11274 5.77433 5.81461 5.81827 5.83236 5.86224 5.89006
11275 5.91769 5.94125 6.11962 6.15687 6.16489 6.17325
11276 6.22202 6.26398 6.38000 6.44388 6.63117 6.66518
11277 6.68179 6.70488 6.72864 6.82053 6.85687 6.89838
11278 6.90772 6.92189 6.95028 6.99036 7.04230 7.16255
11279 7.23929 7.26211 7.27565 7.34987 7.36802 7.42597
11280 7.73308 22.34374 22.39372 22.45254 22.52909 22.55910
11281 22.57112 22.59993 22.65718 22.67767 22.69396 22.71032
11282 22.76072 22.77547 22.88070 22.98238 23.00094 23.20821
11283 23.49230 44.19691 44.28108 44.48376
11284 --------------------------------------------------------------
11285
11286 Ground-State Mulliken Net Atomic Charges
11287
11288 Atom Charge (a.u.)
11289 ----------------------------------------
11290 1 Br -0.588017
11291 2 Mg 0.821835
11292 3 O -0.384069
11293 4 C -0.055289
11294 5 H 0.167097
11295 6 H 0.106881
11296 7 C -0.045833
11297 8 H 0.119521
11298 9 H 0.147125
11299 10 C -0.182232
11300 11 H 0.121092
11301 12 H 0.126106
11302 13 C -0.201812
11303 14 H 0.125773
11304 15 H 0.114122
11305 16 O -0.405329
11306 17 C -0.050855
11307 18 H 0.155895
11308 19 H 0.101866
11309 20 C -0.067316
11310 21 H 0.176061
11311 22 H 0.102254
11312 23 C -0.187050
11313 24 H 0.106833
11314 25 H 0.127871
11315 26 C -0.157906
11316 27 H 0.123780
11317 28 H 0.112055
11318 29 C -0.737792
11319 30 H 0.141287
11320 31 C 0.010117
11321 32 H 0.153605
11322 33 C 0.070872
11323 34 H 0.154398
11324 35 C 0.148837
11325 36 C -0.315552
11326 37 H 0.133077
11327 38 C -0.085216
11328 39 H 0.113369
11329 40 C -0.145014
11330 41 H 0.110029
11331 42 C -0.100827
11332 43 H 0.107566
11333 44 C -0.233284
11334 45 H 0.151529
11335 46 O -0.381067
11336 47 C -0.186589
11337 48 H 0.114250
11338 49 H 0.123981
11339 50 H 0.121963
11340 ----------------------------------------
11341 Sum of atomic charges = 0.000000
11342
11343 -----------------------------------------------------------------
11344 Cartesian Multipole Moments
11345 -----------------------------------------------------------------
11346 Charge (ESU x 10^10)
11347 0.0000
11348 Dipole Moment (Debye)
11349 X -5.2653 Y 2.2055 Z 5.4005
11350 Tot 7.8583
11351 Quadrupole Moments (Debye-Ang)
11352 XX -132.6101 XY -14.2472 YY -152.4437
11353 XZ -3.7019 YZ -6.1884 ZZ -160.2055
11354 Octopole Moments (Debye-Ang^2)
11355 XXX -175.3108 XXY 5.5358 XYY -3.6970
11356 YYY -56.9912 XXZ 25.1183 XYZ 27.9642
11357 YYZ 29.9150 XZZ 8.4000 YZZ -16.3481
11358 ZZZ 56.5740
11359 Hexadecapole Moments (Debye-Ang^3)
11360 XXXX -8641.1171 XXXY -6.0464 XXYY -1905.5165
11361 XYYY 236.0752 YYYY -2414.1462 XXXZ -271.0824
11362 XXYZ -14.2158 XYYZ -149.8498 YYYZ -99.2390
11363 XXZZ -1906.4282 XYZZ 42.2253 YYZZ -720.4213
11364 XZZZ -451.6752 YZZZ -136.8019 ZZZZ -1828.1281
11365 -----------------------------------------------------------------
11366 Calculating analytic gradient of the SCF energy
11367 Gradient of SCF Energy
11368 1 2 3 4 5 6
11369 1 0.0000277 0.0011689 -0.0022923 0.0008717 -0.0000200 -0.0001822
11370 2 -0.0006281 0.0022559 -0.0041987 0.0018544 0.0000309 0.0000468
11371 3 -0.0004794 0.0004984 -0.0011798 0.0006709 -0.0000999 0.0001788
11372 7 8 9 10 11 12
11373 1 0.0001049 0.0000215 -0.0001598 -0.0004971 0.0000086 0.0000463
11374 2 0.0010979 0.0000398 -0.0001794 0.0003121 0.0000195 -0.0000173
11375 3 -0.0004358 0.0001190 0.0004199 0.0000593 -0.0000476 -0.0000046
11376 13 14 15 16 17 18
11377 1 0.0000293 0.0000171 -0.0000670 0.0021985 -0.0002065 -0.0010888
11378 2 -0.0003722 0.0000681 -0.0000236 0.0012999 -0.0023517 0.0004166
11379 3 -0.0000326 0.0000096 0.0000162 -0.0011259 0.0002916 0.0007854
11380 19 20 21 22 23 24
11381 1 -0.0000305 -0.0008571 0.0003980 0.0001956 0.0015456 -0.0002971
11382 2 0.0000506 -0.0003869 -0.0003767 0.0001010 0.0003394 0.0002540
11383 3 0.0000734 0.0004022 0.0002510 0.0008670 0.0005357 0.0001212
11384 25 26 27 28 29 30
11385 1 0.0004165 -0.0025478 -0.0000728 0.0003488 -0.0015910 -0.0000140
11386 2 -0.0010533 0.0005896 0.0006821 0.0000808 0.0005059 -0.0007973
11387 3 0.0006670 0.0003543 -0.0010431 -0.0006377 -0.0023986 0.0002826
11388 31 32 33 34 35 36
11389 1 0.0035788 -0.0015627 -0.0031293 -0.0001432 0.0011705 -0.0008042
11390 2 0.0022709 -0.0000153 0.0009171 -0.0009441 -0.0016297 0.0003555
11391 3 0.0007668 -0.0001804 0.0012353 -0.0003108 -0.0006546 0.0005583
11392 37 38 39 40 41 42
11393 1 0.0007411 0.0002798 0.0000038 0.0000493 -0.0000634 0.0006298
11394 2 -0.0004636 -0.0001574 0.0000284 0.0003852 -0.0001761 -0.0005731
11395 3 -0.0000468 -0.0000261 -0.0000155 0.0002987 -0.0000509 0.0001341
11396 43 44 45 46 47 48
11397 1 -0.0000014 -0.0005781 0.0001004 0.0028403 0.0003607 -0.0001031
11398 2 0.0001355 0.0004747 -0.0001510 0.0006144 -0.0013151 -0.0002720
11399 3 -0.0000401 -0.0006971 0.0003166 -0.0002874 -0.0003076 -0.0000342
11400 49 50
11401 1 -0.0003266 -0.0005173
11402 2 0.0003875 0.0004680
11403 3 0.0001301 0.0000931
11404 Max gradient component = 4.199E-03
11405 RMS gradient = 9.427E-04
11406 Gradient time: CPU 1824.01 s wall 116.95 s
11407
11408 Step 24 :
11409 Energy is -3702.2809428283
11410 Maximum Tolerance Converged?
11411 Gradient 5.06540179e-03 5.00000000e-05 false
11412 Displacement 2.61574171e-01 1.20000000e-03 false
11413 Energy change 4.14140312e-04 1.00000000e-06 false
11414
11415
11416 OPTIMIZATION CYCLE: 25
11417
11418 Scaling Magnitude of Eigenvalues
11419 Minimum: -25.00000000 Maximum: 25.00000000
11420 144 Hessian Eigenvalues to form next step
11421 0.00014782 0.00278309 0.00477011 0.00569336 0.00670785
11422 0.00697729 0.00782757 0.00909500 0.01007119 0.01133653
11423 0.01377249 0.01575707 0.01745777 0.02035461 0.02111919
11424 0.02144995 0.02182414 0.02241102 0.02257069 0.02298142
11425 0.02309982 0.02327249 0.02338227 0.02520623 0.02719781
11426 0.02738725 0.03068450 0.03284364 0.03603754 0.03839048
11427 0.03865036 0.04041862 0.04505911 0.04819605 0.04841650
11428 0.05063534 0.05150208 0.05210932 0.05313095 0.05321776
11429 0.05491585 0.05634805 0.05684848 0.05807939 0.05860183
11430 0.06178947 0.06231736 0.06322604 0.06373346 0.06454346
11431 0.06860637 0.06862528 0.06954786 0.07041664 0.07158043
11432 0.08740410 0.08774097 0.08842595 0.08929572 0.09029109
11433 0.09092406 0.09357257 0.09773719 0.09956162 0.10379915
11434 0.10626755 0.10950809 0.11374900 0.11420708 0.11528231
11435 0.12416564 0.12928745 0.13075326 0.15369546 0.15963410
11436 0.15997912 0.16004660 0.16073641 0.16077403 0.16333508
11437 0.16933638 0.17434717 0.17590655 0.18526432 0.19154615
11438 0.20364107 0.20849287 0.21195312 0.21979766 0.22032403
11439 0.23425109 0.24964328 0.26176266 0.27233875 0.28060215
11440 0.28314543 0.28439579 0.28679162 0.29541836 0.29884801
11441 0.30131992 0.31855105 0.32565879 0.32614123 0.32776574
11442 0.33418009 0.34235893 0.34306093 0.34358761 0.34402094
11443 0.34653044 0.34693868 0.34753379 0.34824094 0.34839392
11444 0.34924847 0.34945099 0.34971878 0.35000816 0.35038590
11445 0.35060641 0.35094200 0.35329648 0.35684015 0.35688661
11446 0.35701775 0.35830793 0.36396153 0.36480224 0.36677691
11447 0.37311830 0.37502881 0.37693938 0.39302247 0.41030826
11448 0.43108905 0.44030689 0.45570504 0.46102891 0.46651978
11449 0.49210100 0.51134357 0.53086682 0.60497987
11450
11451 Minimum Search taking a RFO step
11452 Searching for Lambda that minimizes along all modes
11453 Value of Lambda -0.00176511
11454 Norm of Stepsize 0.60778885
11455 RMS of Stepsize 0.05064907
11456
11457 Performing Iterative Coordinate Back-Transformation
11458
11459 Starting from Previous Position
11460
11461 iter: 0 rms: 1.9543944795e-01 maxdev: 6.5896431143e-01
11462 iter: 1 rms: 1.0743615693e-02 maxdev: 4.0829172819e-02
11463 iter: 2 rms: 3.1785846715e-05 maxdev: 1.3679269012e-04
11464 iter: 3 rms: 5.3363186595e-10 maxdev: 3.0799920404e-09 Success!
11465
11466 Finished Iterative Coordinate Back-Transformation
11467 ----------------------------------------------------------------
11468 Standard Nuclear Orientation (Angstroms)
11469 I Atom X Y Z
11470 ----------------------------------------------------------------
11471 1 Br -1.7287690660 -1.6343304363 -2.0994734001
11472 2 Mg -1.5055005126 0.1674913855 -0.4610707864
11473 3 O -3.4512283591 0.6761661356 -0.0157113081
11474 4 C -4.6349886901 -0.1218706832 -0.2188536640
11475 5 H -4.3456244411 -0.9807474060 -0.8211208562
11476 6 H -4.9999474645 -0.4558081982 0.7566537053
11477 7 C -3.8009194725 2.0769059255 0.0593356500
11478 8 H -3.4903119405 2.4572094247 1.0326999068
11479 9 H -3.2363454734 2.5932392838 -0.7180814745
11480 10 C -5.6083233128 0.8254520520 -0.8845453046
11481 11 H -6.6427142165 0.5044699199 -0.7752335454
11482 12 H -5.3796154150 0.9037068384 -1.9486649763
11483 13 C -5.3097599866 2.1405787863 -0.1621623548
11484 14 H -5.5980828545 3.0204771056 -0.7345560991
11485 15 H -5.8356466971 2.1712972105 0.7932219861
11486 16 O -0.9667896211 -0.7408705696 1.2917069475
11487 17 C -0.2102644978 -0.0784779315 2.3272765514
11488 18 H 0.0757627907 0.9077093752 1.9664341406
11489 19 H -0.8539605098 0.0095269288 3.2063649188
11490 20 C -0.6975970260 -2.1498460058 1.4248999308
11491 21 H -1.0293374598 -2.6374068848 0.5109080644
11492 22 H -1.2682211549 -2.5298045197 2.2787639620
11493 23 C 1.0027621816 -0.9799641323 2.6010879633
11494 24 H 1.0286627721 -1.2735709871 3.6503234553
11495 25 H 1.9293646168 -0.4561555248 2.3811701446
11496 26 C 0.7936010549 -2.1885488351 1.6695609435
11497 27 H 1.3216615672 -2.0548733857 0.7276515666
11498 28 H 1.1175051322 -3.1323688875 2.1041530124
11499 29 C -0.3825268996 1.9567238657 -0.8817007316
11500 30 H -0.4151706519 2.7207183674 -0.1049424453
11501 31 C 0.9101686543 1.3138434797 -1.0364492724
11502 32 H 1.0622223174 0.7294650877 -1.9387804038
11503 33 C 1.9253420804 1.3233637936 -0.1510590567
11504 34 H -0.7737886287 2.3492992206 -1.8228060229
11505 35 C 3.1711741320 0.5645276692 -0.2429913806
11506 36 C 3.4012658831 -0.3809513937 -1.2538635589
11507 37 H 2.6322063986 -0.5811759377 -1.9887989256
11508 38 C 4.5843937171 -1.0894508347 -1.3148931485
11509 39 H 4.7286501145 -1.8144481697 -2.1068174208
11510 40 C 5.5774490291 -0.8946146702 -0.3616067191
11511 41 H 6.5020573549 -1.4550563370 -0.4075901669
11512 42 C 5.3573570515 0.0185640720 0.6557359037
11513 43 H 6.1138440959 0.1758854296 1.4151890307
11514 44 C 4.1729647223 0.7364983768 0.7172160994
11515 45 H 4.0063869753 1.4337440166 1.5265440356
11516 46 O 1.7836411318 2.1181715771 0.9855226475
11517 47 C 2.1996993627 3.4548058614 0.7859001670
11518 48 H 2.0293248235 3.9877176523 1.7214290237
11519 49 H 3.2653931888 3.5020094539 0.5333194245
11520 50 H 1.6270193224 3.9260583129 -0.0172964225
11521 ----------------------------------------------------------------
11522 Molecular Point Group C1 NOp = 1
11523 Largest Abelian Subgroup C1 NOp = 1
11524 Nuclear Repulsion Energy = 2649.33613262 hartrees
11525 There are 103 alpha and 103 beta electrons
11526 Applying Cartesian multipole field
11527 Component Value
11528 --------- -----
11529 (2,0,0) 1.00000E-12
11530 (0,2,0) 2.00000E-11
11531 (0,0,2) -3.00000E-11
11532 Nucleus-field energy = 7.9573854930e-10 hartrees
11533 Requested basis set is def2-TZVP
11534 There are 367 shells and 893 basis functions
11535 A cutoff of 1.0D-12 yielded 43536 shell pairs
11536 There are 246412 function pairs ( 308144 Cartesian)
11537 Smallest overlap matrix eigenvalue = 7.53E-06
11538 Guess MOs from SCF MO coefficient file
11539
11540 -----------------------------------------------------------------------
11541 General SCF calculation program by
11542 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
11543 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
11544 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
11545 Bang C. Huynh
11546 -----------------------------------------------------------------------
11547 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
11548 Correlation: 1.0000 wB97X-D
11549 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
11550 Dispersion: Grimme D
11551 A restricted SCF calculation will be
11552 performed using DIIS
11553 SCF converges when DIIS error is below 1.0e-08
11554 ---------------------------------------
11555 Cycle Energy DIIS error
11556 ---------------------------------------
11557 1 -3702.2351682072 6.11e-04
11558 2 -3702.2772124957 1.00e-04
11559 3 -3702.2798514432 3.13e-05
11560 4 -3702.2799870843 2.48e-05
11561 5 -3702.2800538291 4.03e-06
11562 6 -3702.2800559761 1.85e-06
11563 7 -3702.2800564088 5.99e-07
11564 8 -3702.2800564473 1.76e-07
11565 9 -3702.2800564513 6.54e-08
11566 10 -3702.2800564521 2.13e-08
11567 11 -3702.2800564525 9.12e-09 Convergence criterion met
11568 ---------------------------------------
11569 SCF time: CPU 7374.45s wall 476.00s
11570 SCF energy = -3702.28005645
11571 Total energy = -3702.28005645
11572
11573 --------------------------------------------------------------
11574
11575 Orbital Energies (a.u.)
11576 --------------------------------------------------------------
11577
11578 Alpha MOs
11579 -- Occupied --
11580 -483.04401 -62.59338 -56.38241 -56.38190 -56.38187 -46.92106
11581 -19.30646 -19.30084 -19.24670 -10.35962 -10.35485 -10.34375
11582 -10.34290 -10.31343 -10.31211 -10.30840 -10.29868 -10.28969
11583 -10.28932 -10.28255 -10.27123 -10.27102 -10.26781 -10.26744
11584 -10.26684 -10.26560 -10.22633 -8.73464 -6.54981 -6.54808
11585 -6.54801 -3.18100 -2.65474 -2.65417 -2.65412 -2.65271
11586 -2.65270 -1.91282 -1.91238 -1.90987 -1.18523 -1.17918
11587 -1.13470 -0.94604 -0.91866 -0.89735 -0.87609 -0.87258
11588 -0.85649 -0.83255 -0.82740 -0.78398 -0.78210 -0.72876
11589 -0.72293 -0.72035 -0.71457 -0.70099 -0.68805 -0.67003
11590 -0.63265 -0.62680 -0.62009 -0.61860 -0.60470 -0.60443
11591 -0.56277 -0.56151 -0.55300 -0.54541 -0.54190 -0.53685
11592 -0.52435 -0.52293 -0.51693 -0.51061 -0.50356 -0.49947
11593 -0.48596 -0.48463 -0.46724 -0.46551 -0.45697 -0.45522
11594 -0.44916 -0.44729 -0.44252 -0.43931 -0.43545 -0.42090
11595 -0.41795 -0.41394 -0.39667 -0.39383 -0.38775 -0.37510
11596 -0.35135 -0.34456 -0.32605 -0.32165 -0.31902 -0.31702
11597 -0.23369
11598 -- Virtual --
11599 0.04885 0.07162 0.07438 0.09905 0.10579 0.11545
11600 0.12107 0.12427 0.13182 0.13660 0.13891 0.14215
11601 0.14993 0.15251 0.15324 0.15619 0.15906 0.16796
11602 0.16916 0.17027 0.18078 0.18161 0.18328 0.18687
11603 0.18932 0.19595 0.19708 0.19974 0.20381 0.20564
11604 0.21092 0.21263 0.21562 0.21975 0.22465 0.23247
11605 0.23573 0.23774 0.24036 0.24748 0.25693 0.25959
11606 0.26433 0.26700 0.26978 0.27268 0.27717 0.28069
11607 0.28666 0.28902 0.29151 0.29673 0.30071 0.30312
11608 0.30996 0.31520 0.32214 0.32412 0.32731 0.33180
11609 0.33351 0.33754 0.34050 0.34488 0.34935 0.35699
11610 0.36442 0.36880 0.37328 0.37456 0.38220 0.38500
11611 0.38999 0.39313 0.39695 0.40355 0.40770 0.40975
11612 0.41289 0.42077 0.42594 0.42996 0.43178 0.43641
11613 0.44208 0.44472 0.45012 0.45378 0.45556 0.45896
11614 0.46372 0.46682 0.46893 0.47325 0.47881 0.48247
11615 0.48361 0.48461 0.48632 0.48848 0.49063 0.49446
11616 0.49718 0.49828 0.50038 0.50460 0.50897 0.51030
11617 0.51088 0.51202 0.51663 0.52059 0.52481 0.52506
11618 0.53080 0.53300 0.53734 0.54233 0.54392 0.54677
11619 0.54954 0.55265 0.55812 0.56120 0.56586 0.56697
11620 0.57146 0.57307 0.58043 0.58362 0.58835 0.58965
11621 0.59342 0.59755 0.59817 0.60515 0.60781 0.61477
11622 0.62415 0.63026 0.63704 0.64250 0.65079 0.65511
11623 0.65964 0.66754 0.67603 0.68069 0.68989 0.69358
11624 0.69510 0.70469 0.70879 0.71771 0.72670 0.73336
11625 0.73540 0.74187 0.75230 0.75963 0.76045 0.76461
11626 0.77033 0.77704 0.78459 0.78793 0.79157 0.80032
11627 0.80276 0.81033 0.81416 0.82518 0.82709 0.83192
11628 0.83357 0.84785 0.85521 0.86068 0.86852 0.87376
11629 0.87748 0.88252 0.88658 0.89870 0.90531 0.90765
11630 0.91252 0.92012 0.92361 0.93067 0.93554 0.94012
11631 0.94581 0.94765 0.95347 0.96084 0.96457 0.97158
11632 0.97511 0.97855 0.98224 0.98975 0.99490 0.99956
11633 1.01089 1.01123 1.01891 1.02800 1.03280 1.03667
11634 1.05010 1.05145 1.06327 1.07238 1.08003 1.08620
11635 1.09133 1.09591 1.10855 1.11091 1.11539 1.11899
11636 1.13155 1.13746 1.14514 1.15271 1.15769 1.16013
11637 1.16724 1.17234 1.17814 1.18467 1.19022 1.19448
11638 1.20417 1.20628 1.21715 1.22266 1.22646 1.23359
11639 1.24879 1.25306 1.25518 1.25771 1.26647 1.27119
11640 1.27467 1.28799 1.30051 1.30100 1.30911 1.31516
11641 1.32494 1.33352 1.33794 1.34098 1.35774 1.35827
11642 1.36637 1.37988 1.38847 1.39038 1.39494 1.40526
11643 1.42419 1.42768 1.43868 1.44961 1.46281 1.48326
11644 1.49064 1.49897 1.52112 1.52738 1.53699 1.54236
11645 1.54876 1.55739 1.55865 1.57141 1.57592 1.58047
11646 1.58520 1.59068 1.59624 1.59854 1.60782 1.61663
11647 1.61951 1.62407 1.62913 1.63084 1.63825 1.64562
11648 1.64633 1.65004 1.65566 1.66308 1.66633 1.67068
11649 1.67360 1.67925 1.68076 1.68346 1.69020 1.69631
11650 1.69889 1.70377 1.70843 1.72089 1.72207 1.73086
11651 1.73578 1.74512 1.74731 1.75372 1.75781 1.76607
11652 1.77546 1.77897 1.78637 1.79131 1.79587 1.79919
11653 1.80644 1.80795 1.81612 1.81858 1.82368 1.82468
11654 1.82709 1.83093 1.84196 1.84644 1.85109 1.85711
11655 1.86191 1.86827 1.87039 1.87784 1.88591 1.88913
11656 1.89437 1.89792 1.90571 1.91133 1.92200 1.92780
11657 1.93549 1.94062 1.94580 1.96176 1.96651 1.97304
11658 1.98143 1.99568 1.99805 2.01035 2.01562 2.02277
11659 2.03120 2.04197 2.05622 2.06128 2.06858 2.07720
11660 2.08193 2.08467 2.09191 2.10307 2.10963 2.11345
11661 2.11960 2.12794 2.13317 2.13936 2.15211 2.15861
11662 2.16213 2.16494 2.17843 2.17930 2.19934 2.21147
11663 2.22114 2.22449 2.23141 2.23884 2.25091 2.25347
11664 2.26159 2.26426 2.28321 2.28951 2.30262 2.31094
11665 2.32143 2.32551 2.33716 2.34150 2.35149 2.35664
11666 2.36176 2.36786 2.37918 2.38629 2.39621 2.40798
11667 2.41722 2.42503 2.42612 2.43686 2.44209 2.44993
11668 2.46340 2.47738 2.48284 2.48508 2.49821 2.50410
11669 2.50963 2.51442 2.51913 2.52153 2.53376 2.54896
11670 2.55308 2.55720 2.55963 2.57157 2.57448 2.58224
11671 2.59071 2.59974 2.61190 2.61668 2.62295 2.62667
11672 2.63727 2.64112 2.64343 2.65291 2.65654 2.66156
11673 2.68225 2.68428 2.68597 2.69055 2.69226 2.69755
11674 2.70115 2.71054 2.71681 2.72002 2.72653 2.73377
11675 2.73726 2.74265 2.75113 2.75759 2.76329 2.76723
11676 2.77749 2.78156 2.78537 2.79108 2.79932 2.80154
11677 2.80395 2.81274 2.81952 2.82253 2.82854 2.83086
11678 2.83826 2.84216 2.85049 2.85692 2.85902 2.86966
11679 2.87493 2.88171 2.88311 2.88588 2.89338 2.90125
11680 2.91446 2.92013 2.92398 2.93718 2.93937 2.95307
11681 2.95825 2.96299 2.96945 2.97072 2.98013 2.98830
11682 2.99349 3.00709 3.02646 3.02986 3.03299 3.03917
11683 3.04846 3.06315 3.07416 3.07648 3.09380 3.09423
11684 3.10629 3.10971 3.11852 3.12103 3.13563 3.14640
11685 3.15064 3.15706 3.16349 3.17112 3.17905 3.18697
11686 3.19792 3.20371 3.21416 3.22344 3.23127 3.24141
11687 3.24597 3.24753 3.25319 3.25916 3.26530 3.26766
11688 3.27442 3.27916 3.28352 3.29277 3.29494 3.30754
11689 3.31322 3.31448 3.31694 3.33010 3.33157 3.33946
11690 3.34474 3.34774 3.34910 3.35173 3.35519 3.35977
11691 3.37028 3.37711 3.37873 3.38752 3.39413 3.40233
11692 3.41267 3.41566 3.42424 3.42681 3.43330 3.43656
11693 3.44200 3.44431 3.44638 3.44991 3.47118 3.47533
11694 3.47582 3.48217 3.48921 3.49865 3.50547 3.50814
11695 3.51628 3.52620 3.52720 3.54170 3.54671 3.54963
11696 3.55247 3.56732 3.57082 3.58009 3.58931 3.59477
11697 3.59951 3.60818 3.61880 3.62253 3.62893 3.63319
11698 3.64375 3.65079 3.65858 3.66542 3.66909 3.67845
11699 3.68133 3.68687 3.68958 3.69740 3.71318 3.72348
11700 3.72405 3.74403 3.75187 3.76323 3.77360 3.78160
11701 3.78644 3.79560 3.81157 3.81622 3.82629 3.83837
11702 3.84196 3.86142 3.86852 3.87653 3.88234 3.88990
11703 3.89233 3.91453 3.91713 3.93669 3.95219 3.98474
11704 3.99998 4.00929 4.01475 4.01909 4.03130 4.05468
11705 4.05978 4.07049 4.07653 4.08894 4.09882 4.10580
11706 4.10803 4.13460 4.14267 4.15853 4.17665 4.18387
11707 4.20305 4.20370 4.21435 4.23125 4.23964 4.25702
11708 4.26151 4.26810 4.27769 4.28406 4.28885 4.29206
11709 4.30131 4.31258 4.31791 4.31977 4.33451 4.33965
11710 4.35133 4.36230 4.36917 4.37805 4.39740 4.40006
11711 4.40154 4.41763 4.42534 4.43648 4.43885 4.45009
11712 4.45362 4.46238 4.47059 4.48076 4.53779 4.56136
11713 4.57423 4.57616 4.59149 4.60411 4.61342 4.64225
11714 4.65390 4.65835 4.68428 4.70080 4.71973 4.74878
11715 4.77008 4.77090 4.78286 4.79593 4.80128 4.81996
11716 4.83537 4.83601 4.87043 4.87856 4.90334 4.94531
11717 4.96075 4.98679 4.99909 5.00786 5.01952 5.04348
11718 5.06198 5.09357 5.12027 5.16187 5.20144 5.25248
11719 5.37073 5.41454 5.41837 5.44436 5.48854 5.50410
11720 5.52571 5.53919 5.54923 5.60117 5.66571 5.75352
11721 5.77336 5.81425 5.81538 5.82866 5.86470 5.88789
11722 5.91928 5.92632 6.11464 6.16290 6.16390 6.17136
11723 6.21051 6.26975 6.37965 6.43316 6.63171 6.66881
11724 6.68758 6.71189 6.73455 6.81895 6.85676 6.89067
11725 6.90637 6.92054 6.96576 6.99795 7.03912 7.18158
11726 7.23620 7.26403 7.27549 7.35705 7.38069 7.41474
11727 7.73217 22.33312 22.38891 22.43588 22.52991 22.56640
11728 22.57784 22.60099 22.64700 22.66116 22.67755 22.70072
11729 22.75055 22.77552 22.87240 22.97527 23.00655 23.21204
11730 23.50301 44.19250 44.27500 44.47471
11731 --------------------------------------------------------------
11732
11733 Ground-State Mulliken Net Atomic Charges
11734
11735 Atom Charge (a.u.)
11736 ----------------------------------------
11737 1 Br -0.586612
11738 2 Mg 0.812757
11739 3 O -0.377212
11740 4 C -0.057476
11741 5 H 0.168222
11742 6 H 0.107381
11743 7 C -0.042754
11744 8 H 0.119283
11745 9 H 0.147160
11746 10 C -0.182115
11747 11 H 0.121139
11748 12 H 0.126347
11749 13 C -0.201770
11750 14 H 0.126085
11751 15 H 0.114072
11752 16 O -0.398085
11753 17 C -0.056600
11754 18 H 0.163028
11755 19 H 0.099730
11756 20 C -0.066365
11757 21 H 0.173374
11758 22 H 0.103622
11759 23 C -0.184881
11760 24 H 0.108522
11761 25 H 0.128219
11762 26 C -0.189805
11763 27 H 0.145503
11764 28 H 0.112718
11765 29 C -0.751690
11766 30 H 0.150612
11767 31 C 0.012336
11768 32 H 0.150892
11769 33 C 0.109907
11770 34 H 0.150092
11771 35 C 0.146278
11772 36 C -0.304776
11773 37 H 0.121384
11774 38 C -0.093252
11775 39 H 0.112120
11776 40 C -0.140673
11777 41 H 0.109612
11778 42 C -0.107392
11779 43 H 0.106609
11780 44 C -0.244217
11781 45 H 0.155868
11782 46 O -0.387840
11783 47 C -0.195996
11784 48 H 0.113405
11785 49 H 0.123984
11786 50 H 0.129249
11787 ----------------------------------------
11788 Sum of atomic charges = 0.000000
11789
11790 -----------------------------------------------------------------
11791 Cartesian Multipole Moments
11792 -----------------------------------------------------------------
11793 Charge (ESU x 10^10)
11794 0.0000
11795 Dipole Moment (Debye)
11796 X -5.4869 Y 2.0850 Z 5.5029
11797 Tot 8.0458
11798 Quadrupole Moments (Debye-Ang)
11799 XX -133.0554 XY -13.7220 YY -152.8408
11800 XZ -3.7951 YZ -6.9079 ZZ -158.5625
11801 Octopole Moments (Debye-Ang^2)
11802 XXX -179.3063 XXY 3.8134 XYY -7.9517
11803 YYY -56.9373 XXZ 22.4390 XYZ 29.1755
11804 YYZ 31.5668 XZZ 7.7774 YZZ -18.1494
11805 ZZZ 56.2225
11806 Hexadecapole Moments (Debye-Ang^3)
11807 XXXX -8752.4805 XXXY -82.1092 XXYY -1941.3230
11808 XYYY 169.1289 YYYY -2417.5418 XXXZ -202.0570
11809 XXYZ 4.7366 XYYZ -123.1558 YYYZ -78.4947
11810 XXZZ -1921.3986 XYZZ 15.2400 YYZZ -725.6232
11811 XZZZ -371.4565 YZZZ -103.3960 ZZZZ -1859.6180
11812 -----------------------------------------------------------------
11813 Calculating analytic gradient of the SCF energy
11814 Gradient of SCF Energy
11815 1 2 3 4 5 6
11816 1 0.0003339 -0.0000665 0.0020985 -0.0021818 0.0000212 -0.0000701
11817 2 0.0005362 0.0006338 -0.0014105 -0.0003781 0.0001002 0.0003855
11818 3 0.0000521 0.0018357 -0.0010668 -0.0008383 0.0003104 -0.0000616
11819 7 8 9 10 11 12
11820 1 0.0003756 0.0000988 0.0004222 -0.0000560 0.0000344 0.0000418
11821 2 0.0005413 -0.0003065 -0.0003750 -0.0008456 0.0000417 -0.0001125
11822 3 0.0007299 0.0001488 -0.0003868 0.0006193 -0.0001051 0.0000139
11823 13 14 15 16 17 18
11824 1 -0.0001960 -0.0000865 0.0000141 0.0002557 -0.0008019 0.0011473
11825 2 0.0004798 0.0001816 -0.0000949 0.0014634 0.0012059 -0.0003258
11826 3 0.0001314 0.0000438 -0.0001625 -0.0017122 -0.0003601 0.0009759
11827 19 20 21 22 23 24
11828 1 0.0000305 0.0009891 -0.0000499 -0.0001645 -0.0020607 0.0004846
11829 2 -0.0010058 -0.0011705 -0.0002748 0.0001501 -0.0005604 0.0015202
11830 3 0.0005218 0.0026854 0.0002740 -0.0001498 0.0017264 0.0003827
11831 25 26 27 28 29 30
11832 1 -0.0013052 0.0006983 -0.0010461 -0.0001682 0.0032684 -0.0003074
11833 2 -0.0001481 -0.0003415 -0.0017279 -0.0002034 0.0002808 0.0005826
11834 3 0.0009867 -0.0038749 0.0013574 -0.0013605 0.0000190 0.0004446
11835 31 32 33 34 35 36
11836 1 -0.0039967 0.0016098 0.0045740 0.0002766 -0.0017673 0.0013169
11837 2 -0.0022501 0.0003485 -0.0031887 0.0009048 0.0035938 -0.0007517
11838 3 -0.0001784 -0.0000526 -0.0004798 0.0003731 -0.0009597 -0.0008304
11839 37 38 39 40 41 42
11840 1 -0.0007608 -0.0007650 -0.0000847 0.0005973 -0.0000989 -0.0007226
11841 2 -0.0000444 0.0006944 -0.0001595 -0.0003867 0.0000815 0.0001597
11842 3 0.0004732 -0.0005611 0.0000519 -0.0000267 0.0001322 -0.0000790
11843 43 44 45 46 47 48
11844 1 -0.0000771 0.0007395 -0.0004384 -0.0025148 -0.0007736 0.0001259
11845 2 0.0000016 0.0002177 -0.0000176 0.0018309 0.0012157 -0.0003268
11846 3 0.0000044 0.0005400 -0.0003071 -0.0013619 -0.0001488 0.0001245
11847 49 50
11848 1 0.0006134 0.0003923
11849 2 -0.0001280 -0.0006168
11850 3 -0.0001058 0.0002115
11851 Max gradient component = 4.574E-03
11852 RMS gradient = 1.109E-03
11853 Gradient time: CPU 1769.00 s wall 113.45 s
11854
11855 Step 25 :
11856 Energy is -3702.2800564525
11857 Maximum Tolerance Converged?
11858 Gradient 1.12575672e-02 5.00000000e-05 false
11859 Displacement 2.23871218e-01 1.20000000e-03 false
11860 Energy change 8.86375789e-04 1.00000000e-06 false
11861
11862
11863 OPTIMIZATION CYCLE: 26
11864
11865 Scaling Magnitude of Eigenvalues
11866 Minimum: -25.00000000 Maximum: 25.00000000
11867 144 Hessian Eigenvalues to form next step
11868 0.00029923 0.00308392 0.00553062 0.00666502 0.00677014
11869 0.00681017 0.00803820 0.00907366 0.01031460 0.01175260
11870 0.01410719 0.01741295 0.01867817 0.02040764 0.02105238
11871 0.02166024 0.02172050 0.02242753 0.02271939 0.02298191
11872 0.02310027 0.02330484 0.02337608 0.02561005 0.02714164
11873 0.02722232 0.03077764 0.03284792 0.03604213 0.03790991
11874 0.03866483 0.04149066 0.04585400 0.04821482 0.04829826
11875 0.05063601 0.05170367 0.05211647 0.05314066 0.05413429
11876 0.05531709 0.05649025 0.05679374 0.05808605 0.05862110
11877 0.06167417 0.06230774 0.06331645 0.06376746 0.06432590
11878 0.06860577 0.06954604 0.07006235 0.07043844 0.07164482
11879 0.08767885 0.08805595 0.08865168 0.08934302 0.09030042
11880 0.09096429 0.09469636 0.09721437 0.09931205 0.10423301
11881 0.10629502 0.10949829 0.11410410 0.11458567 0.11773988
11882 0.12380893 0.12926386 0.13069864 0.15033547 0.15958989
11883 0.15999116 0.16005635 0.16075203 0.16105695 0.16324699
11884 0.16952380 0.17161726 0.17512393 0.18518624 0.18894116
11885 0.20321097 0.20832756 0.21220237 0.21994228 0.22052671
11886 0.23543038 0.25015638 0.26862876 0.27261526 0.28041965
11887 0.28307996 0.28394781 0.28964173 0.29858615 0.30040801
11888 0.31337321 0.32000019 0.32542243 0.32623445 0.32783998
11889 0.33344926 0.33935702 0.34274676 0.34329009 0.34386712
11890 0.34473998 0.34694832 0.34754133 0.34769316 0.34839383
11891 0.34915892 0.34945266 0.34970311 0.35000575 0.35037295
11892 0.35065792 0.35174900 0.35315210 0.35683985 0.35688698
11893 0.35701581 0.35831720 0.36440355 0.36462283 0.36711837
11894 0.37325726 0.37491822 0.37937543 0.38536522 0.40824356
11895 0.41393995 0.44019330 0.44654421 0.45799099 0.46647100
11896 0.48976339 0.51113709 0.52818711 0.59886028
11897
11898 Minimum Search taking a RFO step
11899 Searching for Lambda that minimizes along all modes
11900 Value of Lambda -0.00220006
11901 Norm of Stepsize 0.33072544
11902 RMS of Stepsize 0.02756045
11903
11904 Performing Iterative Coordinate Back-Transformation
11905
11906 Starting from Previous Position
11907
11908 iter: 0 rms: 1.2006769781e-01 maxdev: 3.9300634818e-01
11909 iter: 1 rms: 3.1804773355e-03 maxdev: 1.1695885921e-02
11910 iter: 2 rms: 2.9155831350e-06 maxdev: 1.4531210789e-05
11911 iter: 3 rms: 4.1837023240e-12 maxdev: 1.8746922259e-11 Success!
11912
11913 Finished Iterative Coordinate Back-Transformation
11914 ----------------------------------------------------------------
11915 Standard Nuclear Orientation (Angstroms)
11916 I Atom X Y Z
11917 ----------------------------------------------------------------
11918 1 Br -1.7642062787 -1.6048791018 -2.1333890608
11919 2 Mg -1.5130122025 0.1918880046 -0.4882855959
11920 3 O -3.4682351781 0.6975113121 -0.0176211196
11921 4 C -4.6341127839 -0.1266430212 -0.1975773933
11922 5 H -4.3352387016 -0.9831839106 -0.7993254475
11923 6 H -4.9787824664 -0.4635471567 0.7845724090
11924 7 C -3.8441796593 2.0924364210 0.0368356874
11925 8 H -3.5245632547 2.4993047228 0.9964335656
11926 9 H -3.3070086472 2.6084613179 -0.7595423296
11927 10 C -5.6381917812 0.7926829612 -0.8600004939
11928 11 H -6.6633914091 0.4503521578 -0.7305459499
11929 12 H -5.4277160477 0.8638299206 -1.9283825614
11930 13 C -5.3569262672 2.1211357916 -0.1575823575
11931 14 H -5.6733041002 2.9876059455 -0.7354096819
11932 15 H -5.8663909585 2.1528352743 0.8068461909
11933 16 O -0.9176082083 -0.7247645465 1.2470932757
11934 17 C -0.1963925526 -0.0337173554 2.2884097852
11935 18 H 0.0309001308 0.9668518793 1.9258978122
11936 19 H -0.8459980363 0.0249311955 3.1650766768
11937 20 C -0.5584309826 -2.1150702623 1.3428184049
11938 21 H -0.8526382607 -2.5985772159 0.4138827001
11939 22 H -1.1062329487 -2.5542799036 2.1836008389
11940 23 C 1.0642393063 -0.8704763500 2.5595766227
11941 24 H 1.0812055039 -1.2018099751 3.5980318649
11942 25 H 1.9691552347 -0.2970610824 2.3710509681
11943 26 C 0.9313933951 -2.0620130503 1.5999555300
11944 27 H 1.4522934453 -1.8577479310 0.6642365926
11945 28 H 1.3216784161 -2.9909418619 2.0124059812
11946 29 C -0.3881871644 1.9818828643 -0.8959677715
11947 30 H -0.4423661372 2.7482239879 -0.1235012141
11948 31 C 0.9145231226 1.3463611868 -1.0273578582
11949 32 H 1.0617954889 0.7611889507 -1.9300931920
11950 33 C 1.9173203853 1.3221723547 -0.1283960299
11951 34 H -0.7685389859 2.3606596313 -1.8470955396
11952 35 C 3.1426106345 0.5179577412 -0.2129930712
11953 36 C 3.3531869487 -0.4343350611 -1.2200747193
11954 37 H 2.5928861117 -0.6095541020 -1.9699615286
11955 38 C 4.5135883156 -1.1829527981 -1.2657162811
11956 39 H 4.6439131171 -1.9106952695 -2.0573834135
11957 40 C 5.5014263321 -1.0199593307 -0.3025649132
11958 41 H 6.4073183796 -1.6112155411 -0.3389769177
11959 42 C 5.3018542046 -0.0971452510 0.7100721745
11960 43 H 6.0561232631 0.0390968452 1.4757500313
11961 44 C 4.1405352040 0.6590212695 0.7562348783
11962 45 H 3.9923437141 1.3648137693 1.5620935111
11963 46 O 1.8030927725 2.0945973413 1.0240540040
11964 47 C 2.1836976624 3.4432292936 0.8409607145
11965 48 H 2.0650855651 3.9469118978 1.8007675080
11966 49 H 3.2292829922 3.5167401879 0.5232926289
11967 50 H 1.5546494861 3.9331707303 0.0917938211
11968 ----------------------------------------------------------------
11969 Molecular Point Group C1 NOp = 1
11970 Largest Abelian Subgroup C1 NOp = 1
11971 Nuclear Repulsion Energy = 2655.94559223 hartrees
11972 There are 103 alpha and 103 beta electrons
11973 Applying Cartesian multipole field
11974 Component Value
11975 --------- -----
11976 (2,0,0) 1.00000E-12
11977 (0,2,0) 2.00000E-11
11978 (0,0,2) -3.00000E-11
11979 Nucleus-field energy = 4.2872640866e-10 hartrees
11980 Requested basis set is def2-TZVP
11981 There are 367 shells and 893 basis functions
11982 A cutoff of 1.0D-12 yielded 43759 shell pairs
11983 There are 247911 function pairs ( 310132 Cartesian)
11984 Smallest overlap matrix eigenvalue = 7.43E-06
11985 Guess MOs from SCF MO coefficient file
11986
11987 -----------------------------------------------------------------------
11988 General SCF calculation program by
11989 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
11990 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
11991 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
11992 Bang C. Huynh
11993 -----------------------------------------------------------------------
11994 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
11995 Correlation: 1.0000 wB97X-D
11996 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
11997 Dispersion: Grimme D
11998 A restricted SCF calculation will be
11999 performed using DIIS
12000 SCF converges when DIIS error is below 1.0e-08
12001 ---------------------------------------
12002 Cycle Energy DIIS error
12003 ---------------------------------------
12004 1 -3702.2696854648 3.09e-04
12005 2 -3702.2808624905 5.22e-05
12006 3 -3702.2815166396 2.10e-05
12007 4 -3702.2815555847 1.42e-05
12008 5 -3702.2815741390 2.18e-06
12009 6 -3702.2815747344 8.41e-07
12010 7 -3702.2815748385 3.19e-07
12011 8 -3702.2815748507 9.75e-08
12012 9 -3702.2815748520 3.71e-08
12013 10 -3702.2815748519 1.31e-08
12014 11 -3702.2815748518 4.55e-09 Convergence criterion met
12015 ---------------------------------------
12016 SCF time: CPU 7259.60s wall 468.00s
12017 SCF energy = -3702.28157485
12018 Total energy = -3702.28157485
12019
12020 --------------------------------------------------------------
12021
12022 Orbital Energies (a.u.)
12023 --------------------------------------------------------------
12024
12025 Alpha MOs
12026 -- Occupied --
12027 -483.04438 -62.59373 -56.38278 -56.38225 -56.38223 -46.92250
12028 -19.30670 -19.29934 -19.24817 -10.35998 -10.35424 -10.34200
12029 -10.34125 -10.31452 -10.31197 -10.30814 -10.30065 -10.28722
12030 -10.28696 -10.28370 -10.27211 -10.27187 -10.26927 -10.26848
12031 -10.26776 -10.26644 -10.22817 -8.73498 -6.55017 -6.54842
12032 -6.54834 -3.18226 -2.65510 -2.65452 -2.65447 -2.65304
12033 -2.65303 -1.91405 -1.91363 -1.91112 -1.18569 -1.17799
12034 -1.13657 -0.94698 -0.91862 -0.89577 -0.87663 -0.87267
12035 -0.85481 -0.83325 -0.82811 -0.78560 -0.78264 -0.72952
12036 -0.72278 -0.72022 -0.71241 -0.69898 -0.68874 -0.67109
12037 -0.63269 -0.62658 -0.62024 -0.61887 -0.60552 -0.60362
12038 -0.56244 -0.55955 -0.55406 -0.54564 -0.54229 -0.53816
12039 -0.52442 -0.52115 -0.51768 -0.51223 -0.50257 -0.50011
12040 -0.48594 -0.48534 -0.46675 -0.46432 -0.45773 -0.45473
12041 -0.44967 -0.44604 -0.44259 -0.43780 -0.43493 -0.41961
12042 -0.41813 -0.41442 -0.39841 -0.39301 -0.38734 -0.37546
12043 -0.35172 -0.34460 -0.32701 -0.32187 -0.31947 -0.31772
12044 -0.23532
12045 -- Virtual --
12046 0.04812 0.07101 0.07371 0.09972 0.10581 0.11505
12047 0.12047 0.12460 0.13344 0.13650 0.13879 0.14237
12048 0.14984 0.15309 0.15329 0.15744 0.16024 0.16749
12049 0.16968 0.17106 0.18131 0.18147 0.18454 0.18560
12050 0.18965 0.19446 0.19691 0.19926 0.20384 0.20669
12051 0.21069 0.21301 0.21569 0.21994 0.22492 0.23509
12052 0.23664 0.23734 0.24331 0.24841 0.25591 0.26000
12053 0.26422 0.26702 0.26951 0.27580 0.27648 0.28125
12054 0.28549 0.28783 0.29164 0.29643 0.30050 0.30449
12055 0.31039 0.31469 0.32219 0.32524 0.32660 0.33188
12056 0.33605 0.33850 0.34059 0.34759 0.34937 0.35626
12057 0.36434 0.36741 0.37389 0.37521 0.38224 0.38586
12058 0.38936 0.39410 0.39719 0.40306 0.40808 0.41286
12059 0.41572 0.42013 0.42727 0.43226 0.43467 0.43845
12060 0.44355 0.44601 0.45007 0.45227 0.45373 0.45727
12061 0.46466 0.46792 0.46870 0.47316 0.47766 0.48133
12062 0.48242 0.48431 0.48617 0.48894 0.48996 0.49506
12063 0.49622 0.49958 0.50053 0.50443 0.50966 0.51069
12064 0.51128 0.51550 0.51707 0.52162 0.52472 0.52859
12065 0.53346 0.53365 0.53700 0.54387 0.54428 0.54833
12066 0.54963 0.55493 0.55709 0.55877 0.56504 0.56781
12067 0.57167 0.57489 0.57944 0.58165 0.58958 0.59228
12068 0.59473 0.59888 0.60115 0.60619 0.61102 0.61604
12069 0.62554 0.62974 0.64115 0.64385 0.65171 0.65767
12070 0.65976 0.67166 0.67690 0.68106 0.68933 0.69539
12071 0.69781 0.70182 0.71254 0.72143 0.72893 0.73075
12072 0.73723 0.74859 0.75564 0.75860 0.76063 0.76440
12073 0.77428 0.78149 0.78393 0.78796 0.79431 0.80112
12074 0.80563 0.80857 0.81286 0.82260 0.82584 0.83067
12075 0.83853 0.84490 0.85393 0.85901 0.86840 0.87610
12076 0.87742 0.88675 0.89254 0.90085 0.90312 0.90739
12077 0.91324 0.92341 0.92681 0.93145 0.93746 0.94088
12078 0.94448 0.95017 0.95427 0.95637 0.96637 0.97087
12079 0.97781 0.98013 0.98199 0.99100 0.99561 0.99834
12080 1.01163 1.01390 1.01913 1.03133 1.03644 1.04264
12081 1.04876 1.05565 1.06319 1.07057 1.08169 1.09045
12082 1.09108 1.09571 1.10786 1.11434 1.11907 1.12386
12083 1.13342 1.14100 1.14751 1.15554 1.15901 1.16244
12084 1.16777 1.17470 1.18100 1.18492 1.19185 1.19507
12085 1.20464 1.20835 1.22430 1.22534 1.23004 1.23898
12086 1.24971 1.25266 1.26048 1.26322 1.26835 1.27479
12087 1.27708 1.28763 1.30182 1.30662 1.31098 1.31412
12088 1.32453 1.33188 1.34397 1.34854 1.35777 1.35991
12089 1.37188 1.37893 1.39257 1.39351 1.39532 1.40752
12090 1.42352 1.43019 1.44245 1.45138 1.46336 1.48561
12091 1.48778 1.49992 1.52204 1.52408 1.53626 1.54532
12092 1.55120 1.55863 1.56105 1.57132 1.57551 1.58529
12093 1.58810 1.59429 1.60039 1.60235 1.60856 1.61736
12094 1.62082 1.62373 1.62800 1.63296 1.63682 1.64425
12095 1.64821 1.65183 1.66131 1.66523 1.66930 1.67215
12096 1.67830 1.68025 1.68054 1.68888 1.68989 1.69650
12097 1.70109 1.70711 1.71068 1.72005 1.72174 1.73163
12098 1.74039 1.74636 1.75113 1.75443 1.75972 1.76480
12099 1.77380 1.77849 1.78631 1.79138 1.79832 1.80280
12100 1.80540 1.81170 1.81421 1.81795 1.82033 1.82530
12101 1.83021 1.83565 1.84252 1.84610 1.84776 1.85979
12102 1.86430 1.86937 1.87434 1.88375 1.88585 1.89047
12103 1.89775 1.90222 1.91298 1.91863 1.92504 1.92889
12104 1.93887 1.94435 1.94711 1.96051 1.96511 1.97299
12105 1.98424 1.99589 2.00145 2.01274 2.02524 2.02832
12106 2.03237 2.04434 2.05353 2.06613 2.07078 2.07884
12107 2.08456 2.08974 2.09686 2.10544 2.11056 2.11766
12108 2.12328 2.12941 2.13938 2.14215 2.15260 2.15896
12109 2.16426 2.16920 2.17632 2.18110 2.19983 2.21119
12110 2.22438 2.22736 2.23669 2.24034 2.24871 2.25442
12111 2.26489 2.26563 2.27886 2.29173 2.30479 2.31219
12112 2.32103 2.33361 2.33859 2.34478 2.35070 2.36184
12113 2.36471 2.37228 2.37768 2.39072 2.39443 2.40790
12114 2.41893 2.42531 2.42892 2.43670 2.44737 2.45307
12115 2.46633 2.47748 2.48141 2.48667 2.49703 2.50713
12116 2.51066 2.51597 2.52225 2.52674 2.53815 2.54870
12117 2.55063 2.56171 2.56525 2.57285 2.57926 2.58407
12118 2.59020 2.59787 2.61540 2.61694 2.62368 2.62910
12119 2.63891 2.64310 2.64428 2.65126 2.65842 2.66052
12120 2.68067 2.68403 2.68877 2.69039 2.69597 2.69835
12121 2.70620 2.71249 2.71852 2.72107 2.72593 2.73342
12122 2.73963 2.74537 2.75343 2.75993 2.76523 2.77307
12123 2.77960 2.78265 2.78588 2.79030 2.79858 2.80452
12124 2.80716 2.81327 2.82070 2.82511 2.83137 2.83426
12125 2.84113 2.84391 2.85593 2.85792 2.86430 2.86807
12126 2.87543 2.88137 2.88373 2.88975 2.89861 2.90487
12127 2.91639 2.92108 2.92470 2.93270 2.94148 2.95192
12128 2.95919 2.96527 2.96981 2.97367 2.98208 2.98908
12129 2.99315 3.00329 3.02348 3.03014 3.03404 3.04078
12130 3.04602 3.06049 3.07241 3.07837 3.09387 3.09852
12131 3.10799 3.11224 3.12009 3.12708 3.13860 3.14602
12132 3.14796 3.16143 3.16971 3.17223 3.18078 3.18638
12133 3.19732 3.20325 3.21826 3.22627 3.23147 3.24674
12134 3.24685 3.25176 3.25465 3.25887 3.26486 3.27158
12135 3.27699 3.28100 3.28459 3.29368 3.29707 3.31151
12136 3.31361 3.31458 3.31982 3.32675 3.33237 3.34030
12137 3.34386 3.34841 3.35242 3.35495 3.35912 3.36406
12138 3.36848 3.37963 3.38475 3.39081 3.40005 3.40235
12139 3.40970 3.41638 3.42246 3.42688 3.43588 3.43916
12140 3.44326 3.44475 3.45025 3.45615 3.47076 3.47346
12141 3.47728 3.48583 3.49499 3.49924 3.50921 3.51174
12142 3.51995 3.52443 3.52914 3.53878 3.54980 3.55128
12143 3.55999 3.56557 3.57521 3.58092 3.58925 3.59680
12144 3.59893 3.61200 3.62055 3.62426 3.62813 3.63631
12145 3.64483 3.65570 3.65865 3.66772 3.67440 3.68120
12146 3.68670 3.68819 3.69192 3.70041 3.71710 3.72206
12147 3.72461 3.74331 3.75693 3.76302 3.77739 3.78525
12148 3.78638 3.79522 3.81397 3.82265 3.82741 3.83696
12149 3.84456 3.86087 3.86821 3.87305 3.88877 3.89083
12150 3.89449 3.91611 3.92107 3.93146 3.95735 3.98103
12151 4.00094 4.01017 4.02158 4.02436 4.03675 4.05277
12152 4.06372 4.07077 4.07708 4.08809 4.10128 4.10423
12153 4.11201 4.13779 4.14378 4.16260 4.17819 4.18251
12154 4.20480 4.20774 4.21439 4.23269 4.24644 4.25611
12155 4.26154 4.26772 4.27799 4.28709 4.28980 4.29359
12156 4.30666 4.31578 4.31818 4.32046 4.33480 4.33731
12157 4.34788 4.35994 4.36716 4.37819 4.39711 4.40351
12158 4.40424 4.41767 4.42341 4.43718 4.44111 4.45085
12159 4.45200 4.46209 4.46869 4.48386 4.53139 4.56479
12160 4.57160 4.58145 4.59118 4.61123 4.61447 4.64408
12161 4.64825 4.66265 4.68329 4.70211 4.71869 4.74565
12162 4.76658 4.76943 4.78373 4.79844 4.80054 4.82122
12163 4.83683 4.83807 4.87623 4.88234 4.90158 4.94480
12164 4.95557 4.98611 5.00464 5.01554 5.01940 5.04734
12165 5.06148 5.09674 5.12298 5.16081 5.20142 5.25095
12166 5.37039 5.41405 5.41843 5.44514 5.48710 5.50019
12167 5.52978 5.53807 5.54434 5.60282 5.66555 5.75263
12168 5.77460 5.81640 5.81989 5.83391 5.86429 5.89716
12169 5.91950 5.93332 6.11780 6.16405 6.16477 6.17290
12170 6.21694 6.26950 6.37933 6.43728 6.63167 6.66705
12171 6.68433 6.70834 6.73063 6.82027 6.85903 6.89430
12172 6.90974 6.92332 6.95869 6.99170 7.04145 7.17520
12173 7.24224 7.26525 7.27458 7.34859 7.37834 7.42023
12174 7.73245 22.33793 22.39209 22.44467 22.52954 22.56545
12175 22.57345 22.60043 22.65537 22.67350 22.68355 22.70925
12176 22.75603 22.77501 22.87570 22.97943 23.00689 23.21001
12177 23.49832 44.19619 44.28131 44.48466
12178 --------------------------------------------------------------
12179
12180 Ground-State Mulliken Net Atomic Charges
12181
12182 Atom Charge (a.u.)
12183 ----------------------------------------
12184 1 Br -0.586971
12185 2 Mg 0.819513
12186 3 O -0.381649
12187 4 C -0.056018
12188 5 H 0.167996
12189 6 H 0.107349
12190 7 C -0.044123
12191 8 H 0.119239
12192 9 H 0.145514
12193 10 C -0.181789
12194 11 H 0.120995
12195 12 H 0.126473
12196 13 C -0.201419
12197 14 H 0.125740
12198 15 H 0.113984
12199 16 O -0.402105
12200 17 C -0.051268
12201 18 H 0.158789
12202 19 H 0.099454
12203 20 C -0.065796
12204 21 H 0.173932
12205 22 H 0.102520
12206 23 C -0.176050
12207 24 H 0.106402
12208 25 H 0.121009
12209 26 C -0.180783
12210 27 H 0.139736
12211 28 H 0.112173
12212 29 C -0.747622
12213 30 H 0.146428
12214 31 C 0.011511
12215 32 H 0.151737
12216 33 C 0.100780
12217 34 H 0.152155
12218 35 C 0.133315
12219 36 C -0.308239
12220 37 H 0.122984
12221 38 C -0.087936
12222 39 H 0.112854
12223 40 C -0.141608
12224 41 H 0.109960
12225 42 C -0.106527
12226 43 H 0.107154
12227 44 C -0.233253
12228 45 H 0.156217
12229 46 O -0.385524
12230 47 C -0.192600
12231 48 H 0.114000
12232 49 H 0.125001
12233 50 H 0.126364
12234 ----------------------------------------
12235 Sum of atomic charges = 0.000000
12236
12237 -----------------------------------------------------------------
12238 Cartesian Multipole Moments
12239 -----------------------------------------------------------------
12240 Charge (ESU x 10^10)
12241 0.0000
12242 Dipole Moment (Debye)
12243 X -5.2997 Y 2.2091 Z 5.4060
12244 Tot 7.8862
12245 Quadrupole Moments (Debye-Ang)
12246 XX -132.7435 XY -14.0964 YY -152.8050
12247 XZ -3.8147 YZ -6.4532 ZZ -159.2908
12248 Octopole Moments (Debye-Ang^2)
12249 XXX -176.3823 XXY 4.5220 XYY -5.6279
12250 YYY -55.9641 XXZ 24.0813 XYZ 28.6694
12251 YYZ 30.8266 XZZ 10.2882 YZZ -16.7074
12252 ZZZ 56.2185
12253 Hexadecapole Moments (Debye-Ang^3)
12254 XXXX -8711.7173 XXXY -35.1521 XXYY -1920.9311
12255 XYYY 220.0857 YYYY -2387.2694 XXXZ -248.8491
12256 XXYZ -9.3743 XYYZ -138.2603 YYYZ -95.0132
12257 XXZZ -1912.2278 XYZZ 32.8778 YYZZ -718.0544
12258 XZZZ -420.4437 YZZZ -125.7298 ZZZZ -1850.3641
12259 -----------------------------------------------------------------
12260 Calculating analytic gradient of the SCF energy
12261 Gradient of SCF Energy
12262 1 2 3 4 5 6
12263 1 0.0001935 0.0006849 -0.0008277 -0.0005158 0.0000536 -0.0000350
12264 2 -0.0000645 0.0011068 -0.0020929 0.0004105 0.0000380 0.0000982
12265 3 -0.0002168 0.0011022 -0.0011683 0.0001456 0.0000711 0.0000591
12266 7 8 9 10 11 12
12267 1 0.0002999 -0.0000128 -0.0000086 0.0000096 0.0000506 -0.0000228
12268 2 0.0005012 -0.0000153 -0.0000241 -0.0001233 -0.0000026 -0.0000010
12269 3 0.0001410 0.0000675 0.0000665 0.0000965 -0.0000224 -0.0000180
12270 13 14 15 16 17 18
12271 1 -0.0000453 0.0000096 -0.0000236 0.0011419 -0.0010081 -0.0001073
12272 2 0.0000933 0.0000514 0.0000029 0.0015635 -0.0007408 -0.0001113
12273 3 0.0001176 0.0000181 -0.0000300 -0.0005576 0.0000973 0.0001335
12274 19 20 21 22 23 24
12275 1 -0.0000151 -0.0000002 -0.0000712 0.0000081 0.0007072 -0.0000864
12276 2 -0.0001125 -0.0004597 -0.0002356 0.0003146 -0.0002994 0.0002705
12277 3 0.0000650 0.0005274 0.0000759 0.0002529 0.0001349 0.0000537
12278 25 26 27 28 29 30
12279 1 0.0000957 -0.0007513 -0.0007441 0.0002781 0.0004050 -0.0000460
12280 2 -0.0001922 -0.0000979 -0.0003018 -0.0001090 0.0003289 -0.0001235
12281 3 0.0003828 -0.0001138 0.0004130 -0.0004968 -0.0007706 0.0001907
12282 31 32 33 34 35 36
12283 1 -0.0001146 -0.0001388 0.0003845 -0.0001009 0.0001913 0.0003983
12284 2 -0.0002722 0.0001821 -0.0009118 0.0000882 0.0009884 -0.0000019
12285 3 -0.0004144 0.0000085 0.0005659 -0.0000153 -0.0005112 -0.0002389
12286 37 38 39 40 41 42
12287 1 -0.0000920 -0.0000313 -0.0000267 0.0000829 -0.0000276 -0.0001876
12288 2 -0.0002180 0.0001977 -0.0000260 -0.0000487 -0.0000043 0.0000291
12289 3 0.0002148 -0.0001196 0.0000225 -0.0000992 0.0000371 0.0000961
12290 43 44 45 46 47 48
12291 1 0.0000217 0.0000627 -0.0001572 0.0004480 -0.0004345 0.0001483
12292 2 0.0000159 -0.0000378 -0.0000893 0.0000503 0.0001608 0.0001999
12293 3 -0.0000376 -0.0000158 0.0000851 -0.0008694 0.0004521 0.0000618
12294 49 50
12295 1 -0.0000692 0.0000262
12296 2 0.0000884 -0.0000632
12297 3 -0.0000665 0.0000261
12298 Max gradient component = 2.093E-03
12299 RMS gradient = 4.095E-04
12300 Gradient time: CPU 1794.30 s wall 115.12 s
12301
12302 Step 26 :
12303 Energy is -3702.2815748518
12304 Maximum Tolerance Converged?
12305 Gradient 5.25097199e-03 5.00000000e-05 false
12306 Displacement 1.03035049e-01 1.20000000e-03 false
12307 Energy change 1.51839925e-03 1.00000000e-06 false
12308
12309
12310 OPTIMIZATION CYCLE: 27
12311
12312 Scaling Magnitude of Eigenvalues
12313 Minimum: -25.00000000 Maximum: 25.00000000
12314 144 Hessian Eigenvalues to form next step
12315 0.00028721 0.00307722 0.00544690 0.00666358 0.00670299
12316 0.00702230 0.00789710 0.00906669 0.01030539 0.01159871
12317 0.01385248 0.01744350 0.01818706 0.02038730 0.02098604
12318 0.02152464 0.02178004 0.02242878 0.02261958 0.02298063
12319 0.02310103 0.02329788 0.02337608 0.02527503 0.02704444
12320 0.02720131 0.03066475 0.03284003 0.03603847 0.03742885
12321 0.03870258 0.04080943 0.04530703 0.04809977 0.04824151
12322 0.05063671 0.05175233 0.05211075 0.05313202 0.05473556
12323 0.05608479 0.05651461 0.05740751 0.05822253 0.05867763
12324 0.06177987 0.06231357 0.06310777 0.06377603 0.06434805
12325 0.06860537 0.06954604 0.07036652 0.07124391 0.07152466
12326 0.08765583 0.08821291 0.08884600 0.08939373 0.09065040
12327 0.09104269 0.09357528 0.09727729 0.09931256 0.10452321
12328 0.10649269 0.10951624 0.11411075 0.11468837 0.11858988
12329 0.12394353 0.12975267 0.13073045 0.15032666 0.15948847
12330 0.15994260 0.16004588 0.16072901 0.16089466 0.16302419
12331 0.16558827 0.16999088 0.17529378 0.18521973 0.18849203
12332 0.20311085 0.20897680 0.21206731 0.21997731 0.22056113
12333 0.23480883 0.24935038 0.26000307 0.27289172 0.28031741
12334 0.28296279 0.28395622 0.28478488 0.29861428 0.30063783
12335 0.30254792 0.31861423 0.32507033 0.32604496 0.32774489
12336 0.33339991 0.33966343 0.34257262 0.34323167 0.34392598
12337 0.34472665 0.34694719 0.34754132 0.34782950 0.34839351
12338 0.34924892 0.34946083 0.34968303 0.34999588 0.35013110
12339 0.35043280 0.35068484 0.35347436 0.35684168 0.35688644
12340 0.35701621 0.35832727 0.36147970 0.36452966 0.36656183
12341 0.37295363 0.37498387 0.37512395 0.38253139 0.40753198
12342 0.41261144 0.44017390 0.44581845 0.45806845 0.46641751
12343 0.48953603 0.51146347 0.52902629 0.60301605
12344
12345 Minimum Search taking a RFO step
12346 Searching for Lambda that minimizes along all modes
12347 Value of Lambda -0.00093192
12348 Norm of Stepsize 0.60141649
12349 RMS of Stepsize 0.05011804
12350
12351 Performing Iterative Coordinate Back-Transformation
12352
12353 Starting from Previous Position
12354
12355 iter: 0 rms: 1.4991305024e-01 maxdev: 4.3619294877e-01
12356 iter: 1 rms: 7.7278418531e-03 maxdev: 2.6534168535e-02
12357 iter: 2 rms: 2.2840944992e-05 maxdev: 1.4252222696e-04
12358 iter: 3 rms: 2.4620066080e-10 maxdev: 1.5096066769e-09 Success!
12359
12360 Finished Iterative Coordinate Back-Transformation
12361 ----------------------------------------------------------------
12362 Standard Nuclear Orientation (Angstroms)
12363 I Atom X Y Z
12364 ----------------------------------------------------------------
12365 1 Br -1.8761285446 -1.5621382336 -2.2073967172
12366 2 Mg -1.5356306256 0.2033679227 -0.5450930339
12367 3 O -3.4682065038 0.7400311275 -0.0090269254
12368 4 C -4.6256386702 -0.1103365470 -0.0840895915
12369 5 H -4.3446927689 -0.9901278783 -0.6610827531
12370 6 H -4.9101678470 -0.4051164659 0.9303142372
12371 7 C -3.8619037964 2.1300804984 -0.0238652313
12372 8 H -3.4895367072 2.6051763808 0.8838320507
12373 9 H -3.3847769090 2.5989535629 -0.8851341255
12374 10 C -5.6819967036 0.7571557700 -0.7360481549
12375 11 H -6.6920145982 0.4078699058 -0.5288035171
12376 12 H -5.5339152438 0.7721501175 -1.8170429734
12377 13 C -5.3835067991 2.1259021967 -0.1248752504
12378 14 H -5.7501301213 2.9543166422 -0.7282259585
12379 15 H -5.8333012155 2.2032548333 0.8663649456
12380 16 O -0.8789763974 -0.7455425691 1.1488656719
12381 17 C -0.2382054348 -0.0300318925 2.2264177410
12382 18 H -0.0473070537 0.9830527282 1.8779262424
12383 19 H -0.9246470204 -0.0079039731 3.0757828716
12384 20 C -0.4030437038 -2.1029449538 1.1915821954
12385 21 H -0.6235880862 -2.5617163527 0.2302138005
12386 22 H -0.9384600001 -2.6313777078 1.9879459198
12387 23 C 1.0538175144 -0.8006450291 2.5411642738
12388 24 H 1.0159410517 -1.2010843988 3.5548402113
12389 25 H 1.9297474423 -0.1614442659 2.4546942948
12390 26 C 1.0659602949 -1.9350085375 1.5100620976
12391 27 H 1.5976986245 -1.6221334442 0.6102008082
12392 28 H 1.5280495388 -2.8475456619 1.8830176844
12393 29 C -0.3839600981 1.9797239843 -0.9511845918
12394 30 H -0.4505334347 2.7556838490 -0.1895070593
12395 31 C 0.9195702062 1.3378016749 -1.0507842314
12396 32 H 1.0750101734 0.7420253429 -1.9453249871
12397 33 C 1.9021392891 1.3062974839 -0.1302821292
12398 34 H -0.7437070994 2.3461942878 -1.9148346123
12399 35 C 3.1181061605 0.4825806234 -0.1824537737
12400 36 C 3.3598689536 -0.4487377538 -1.2017266842
12401 37 H 2.6380682593 -0.5880691869 -1.9956627598
12402 38 C 4.5062534252 -1.2205984377 -1.2093847726
12403 39 H 4.6613610480 -1.9307073958 -2.0124719313
12404 40 C 5.4495422405 -1.1001452193 -0.1970228574
12405 41 H 6.3446290007 -1.7087779894 -0.2050004432
12406 42 C 5.2212694450 -0.1943266182 0.8247190134
12407 43 H 5.9419247649 -0.0885927152 1.6266894200
12408 44 C 4.0737857436 0.5843711670 0.8331166085
12409 45 H 3.9045440622 1.2783728084 1.6451405458
12410 46 O 1.7776229766 2.0826784966 1.0176803057
12411 47 C 2.1883280695 3.4229531750 0.8423627005
12412 48 H 2.0877306558 3.9217032765 1.8068488920
12413 49 H 3.2330071748 3.4748730186 0.5179999543
12414 50 H 1.5644453861 3.9337672310 0.1025423161
12415 ----------------------------------------------------------------
12416 Molecular Point Group C1 NOp = 1
12417 Largest Abelian Subgroup C1 NOp = 1
12418 Nuclear Repulsion Energy = 2660.24877049 hartrees
12419 There are 103 alpha and 103 beta electrons
12420 Applying Cartesian multipole field
12421 Component Value
12422 --------- -----
12423 (2,0,0) 1.00000E-12
12424 (0,2,0) 2.00000E-11
12425 (0,0,2) -3.00000E-11
12426 Nucleus-field energy =-4.1637415290e-10 hartrees
12427 Requested basis set is def2-TZVP
12428 There are 367 shells and 893 basis functions
12429 A cutoff of 1.0D-12 yielded 43970 shell pairs
12430 There are 249784 function pairs ( 312837 Cartesian)
12431 Smallest overlap matrix eigenvalue = 7.34E-06
12432 Guess MOs from SCF MO coefficient file
12433
12434 -----------------------------------------------------------------------
12435 General SCF calculation program by
12436 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
12437 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
12438 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
12439 Bang C. Huynh
12440 -----------------------------------------------------------------------
12441 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
12442 Correlation: 1.0000 wB97X-D
12443 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
12444 Dispersion: Grimme D
12445 A restricted SCF calculation will be
12446 performed using DIIS
12447 SCF converges when DIIS error is below 1.0e-08
12448 ---------------------------------------
12449 Cycle Energy DIIS error
12450 ---------------------------------------
12451 1 -3702.2530193180 4.67e-04
12452 2 -3702.2803111009 8.13e-05
12453 3 -3702.2819241895 3.10e-05
12454 4 -3702.2820039027 2.20e-05
12455 5 -3702.2820441683 2.76e-06
12456 6 -3702.2820452560 1.06e-06
12457 7 -3702.2820454283 4.21e-07
12458 8 -3702.2820454484 1.41e-07
12459 9 -3702.2820454509 4.20e-08
12460 10 -3702.2820454510 1.87e-08
12461 11 -3702.2820454509 6.22e-09 Convergence criterion met
12462 ---------------------------------------
12463 SCF time: CPU 7470.07s wall 481.00s
12464 SCF energy = -3702.28204545
12465 Total energy = -3702.28204545
12466
12467 --------------------------------------------------------------
12468
12469 Orbital Energies (a.u.)
12470 --------------------------------------------------------------
12471
12472 Alpha MOs
12473 -- Occupied --
12474 -483.04399 -62.59334 -56.38239 -56.38187 -56.38183 -46.92264
12475 -19.30689 -19.29832 -19.24868 -10.36014 -10.35429 -10.34104
12476 -10.34102 -10.31503 -10.31191 -10.30800 -10.30130 -10.28657
12477 -10.28486 -10.28475 -10.27334 -10.27312 -10.27029 -10.26976
12478 -10.26888 -10.26752 -10.22855 -8.73459 -6.54978 -6.54803
12479 -6.54794 -3.18237 -2.65470 -2.65414 -2.65407 -2.65264
12480 -2.65263 -1.91417 -1.91373 -1.91122 -1.18618 -1.17688
12481 -1.13744 -0.94827 -0.91864 -0.89536 -0.87736 -0.87291
12482 -0.85442 -0.83433 -0.82913 -0.78608 -0.78224 -0.73017
12483 -0.72277 -0.72017 -0.71070 -0.69840 -0.68979 -0.67210
12484 -0.63283 -0.62672 -0.62100 -0.61852 -0.60654 -0.60371
12485 -0.56201 -0.55817 -0.55474 -0.54643 -0.54289 -0.53883
12486 -0.52456 -0.52028 -0.51823 -0.51332 -0.50332 -0.50104
12487 -0.48703 -0.48538 -0.46673 -0.46365 -0.45793 -0.45464
12488 -0.45058 -0.44563 -0.44266 -0.43703 -0.43504 -0.42028
12489 -0.41758 -0.41524 -0.39956 -0.39241 -0.38714 -0.37447
12490 -0.35159 -0.34489 -0.32753 -0.32150 -0.31928 -0.31888
12491 -0.23612
12492 -- Virtual --
12493 0.04695 0.07023 0.07315 0.10036 0.10543 0.11494
12494 0.11983 0.12506 0.13431 0.13639 0.13829 0.14268
12495 0.15012 0.15264 0.15309 0.15802 0.16119 0.16622
12496 0.16996 0.17173 0.18009 0.18149 0.18457 0.18689
12497 0.19027 0.19381 0.19646 0.19892 0.20339 0.20795
12498 0.21016 0.21381 0.21598 0.22171 0.22615 0.23412
12499 0.23659 0.24105 0.24473 0.24982 0.25413 0.26147
12500 0.26509 0.26593 0.27026 0.27409 0.27783 0.28047
12501 0.28418 0.28676 0.29095 0.29661 0.30022 0.30373
12502 0.31213 0.31358 0.32120 0.32385 0.32744 0.33011
12503 0.33751 0.33839 0.34353 0.34842 0.35162 0.35837
12504 0.36318 0.36675 0.37293 0.37609 0.38448 0.38673
12505 0.39032 0.39446 0.39526 0.40328 0.40735 0.41386
12506 0.41781 0.41839 0.42834 0.43514 0.43729 0.43859
12507 0.44394 0.44594 0.45057 0.45222 0.45441 0.46007
12508 0.46318 0.46909 0.47007 0.47365 0.47646 0.47898
12509 0.48167 0.48513 0.48567 0.48868 0.49102 0.49382
12510 0.49608 0.49920 0.50105 0.50485 0.50944 0.51052
12511 0.51238 0.51798 0.52019 0.52126 0.52477 0.52788
12512 0.53069 0.53438 0.53800 0.54340 0.54492 0.54812
12513 0.55269 0.55442 0.55658 0.55852 0.56392 0.56689
12514 0.57159 0.57672 0.57930 0.58127 0.58945 0.59253
12515 0.59459 0.59873 0.60491 0.60861 0.61058 0.61840
12516 0.62218 0.63353 0.64101 0.64704 0.64910 0.65556
12517 0.66666 0.67418 0.67641 0.68038 0.69047 0.69077
12518 0.69819 0.70527 0.71935 0.72528 0.73159 0.73304
12519 0.74024 0.75090 0.75351 0.75825 0.76357 0.76838
12520 0.77359 0.78061 0.78136 0.79137 0.79540 0.80047
12521 0.80484 0.81202 0.81443 0.82282 0.82474 0.83156
12522 0.84319 0.84567 0.85374 0.86165 0.86741 0.88074
12523 0.88278 0.88667 0.89700 0.89870 0.90322 0.90603
12524 0.91217 0.92131 0.92903 0.93299 0.93693 0.94299
12525 0.94531 0.94970 0.95426 0.95514 0.96486 0.96893
12526 0.97446 0.98051 0.98520 0.99044 0.99583 0.99950
12527 1.01079 1.01627 1.02195 1.03026 1.03477 1.04728
12528 1.05393 1.05568 1.06608 1.07597 1.08230 1.09025
12529 1.09622 1.10529 1.10746 1.11320 1.12299 1.12706
12530 1.13835 1.14527 1.14963 1.15642 1.15922 1.16944
12531 1.16975 1.17454 1.17847 1.18512 1.19005 1.19495
12532 1.20421 1.20919 1.22766 1.22979 1.24076 1.24606
12533 1.25191 1.25466 1.26471 1.27098 1.27327 1.27592
12534 1.28557 1.28926 1.30199 1.31008 1.31201 1.31500
12535 1.32550 1.33137 1.34888 1.35478 1.35823 1.36412
12536 1.37495 1.37993 1.38900 1.39445 1.39833 1.40632
12537 1.42662 1.43563 1.44783 1.45582 1.46796 1.47801
12538 1.49154 1.50536 1.52141 1.52379 1.53528 1.54727
12539 1.55412 1.55937 1.56371 1.57084 1.57573 1.58479
12540 1.58973 1.59740 1.60425 1.60772 1.61041 1.61829
12541 1.62115 1.62457 1.63007 1.63261 1.63708 1.64424
12542 1.64890 1.65087 1.66431 1.66539 1.67043 1.67673
12543 1.67935 1.68270 1.68506 1.68858 1.69660 1.69907
12544 1.70069 1.71127 1.71397 1.72053 1.72131 1.73496
12545 1.74264 1.74536 1.75089 1.75946 1.76336 1.76467
12546 1.76833 1.77693 1.78537 1.79134 1.79878 1.80541
12547 1.80691 1.81000 1.81233 1.81584 1.82212 1.82523
12548 1.83404 1.83694 1.84350 1.84412 1.85037 1.85988
12549 1.86292 1.87086 1.87505 1.87983 1.88721 1.88971
12550 1.89960 1.90733 1.91317 1.92164 1.93073 1.93324
12551 1.94128 1.94271 1.94903 1.95948 1.97237 1.97958
12552 1.98523 1.99200 2.00229 2.01912 2.02304 2.02900
12553 2.04578 2.04667 2.05347 2.07089 2.07579 2.08149
12554 2.08783 2.08848 2.10429 2.11053 2.11245 2.11949
12555 2.12972 2.13415 2.14079 2.15112 2.15355 2.15751
12556 2.17086 2.17250 2.17603 2.18627 2.19784 2.21146
12557 2.22665 2.23174 2.23390 2.24382 2.25078 2.25624
12558 2.26826 2.27029 2.27713 2.29062 2.30421 2.31278
12559 2.32197 2.33378 2.33656 2.34590 2.35438 2.36341
12560 2.36892 2.37503 2.37792 2.39616 2.39905 2.40665
12561 2.41929 2.42665 2.42946 2.43832 2.45008 2.45868
12562 2.47098 2.47691 2.48074 2.48904 2.49679 2.50561
12563 2.50793 2.51531 2.52236 2.53442 2.54324 2.54519
12564 2.55769 2.56427 2.57223 2.57764 2.58427 2.58611
12565 2.59260 2.59614 2.61615 2.61880 2.62454 2.62780
12566 2.63728 2.64505 2.64618 2.64875 2.65908 2.66220
12567 2.67788 2.68476 2.68718 2.69311 2.69792 2.70201
12568 2.70684 2.71794 2.71946 2.72104 2.72716 2.73214
12569 2.74039 2.74724 2.75503 2.75585 2.76581 2.77072
12570 2.78057 2.78673 2.78820 2.79294 2.79735 2.80466
12571 2.80728 2.81280 2.82082 2.82951 2.83303 2.83764
12572 2.84260 2.84927 2.85728 2.85910 2.86647 2.86847
12573 2.87863 2.87999 2.88714 2.89000 2.90399 2.90784
12574 2.91573 2.91896 2.92546 2.93454 2.94578 2.95334
12575 2.96189 2.96726 2.97021 2.97583 2.98377 2.99020
12576 2.99303 3.00392 3.02440 3.02696 3.03263 3.04172
12577 3.04937 3.05699 3.07762 3.07987 3.09205 3.10349
12578 3.10723 3.11249 3.12213 3.13413 3.14240 3.14479
12579 3.14899 3.16867 3.17064 3.17383 3.18236 3.19132
12580 3.19864 3.20322 3.21677 3.22695 3.23257 3.24450
12581 3.24846 3.25167 3.25468 3.26035 3.26195 3.26984
12582 3.27526 3.28242 3.29442 3.29573 3.30034 3.31145
12583 3.31247 3.31656 3.32314 3.32985 3.33245 3.34199
12584 3.34312 3.34762 3.35179 3.35427 3.36448 3.36624
12585 3.37297 3.38236 3.38652 3.39527 3.40094 3.40692
12586 3.41185 3.41777 3.42353 3.42714 3.43879 3.44087
12587 3.44363 3.44617 3.45152 3.46104 3.47063 3.47414
12588 3.48270 3.48623 3.49745 3.50496 3.51086 3.51776
12589 3.52260 3.52586 3.52836 3.54468 3.55235 3.55349
12590 3.56947 3.57258 3.57975 3.58531 3.58827 3.59854
12591 3.60315 3.61134 3.61859 3.62531 3.62978 3.63682
12592 3.64385 3.65397 3.65926 3.66943 3.67783 3.68388
12593 3.68818 3.69357 3.69634 3.70140 3.71523 3.72436
12594 3.73001 3.74242 3.76135 3.76554 3.78367 3.78665
12595 3.78862 3.80075 3.81728 3.82958 3.83090 3.84005
12596 3.84387 3.86047 3.86819 3.87364 3.89043 3.89321
12597 3.89807 3.91604 3.92070 3.93303 3.96365 3.98359
12598 4.00151 4.01037 4.02496 4.03616 4.04274 4.05318
12599 4.07108 4.07190 4.07828 4.08673 4.10148 4.10360
12600 4.11947 4.13797 4.14512 4.16879 4.17636 4.18423
12601 4.20405 4.20517 4.21222 4.23792 4.24752 4.25584
12602 4.25976 4.26763 4.27930 4.28362 4.29416 4.29637
12603 4.31316 4.31736 4.31838 4.32400 4.33392 4.33568
12604 4.34699 4.35656 4.36607 4.37767 4.39637 4.40431
12605 4.40836 4.41891 4.42507 4.43956 4.44541 4.45275
12606 4.45592 4.45905 4.47238 4.48340 4.53048 4.56241
12607 4.57302 4.58770 4.59358 4.61299 4.61600 4.64418
12608 4.65445 4.66635 4.68859 4.70309 4.72400 4.74724
12609 4.76300 4.77139 4.78617 4.80097 4.80514 4.82185
12610 4.83686 4.84005 4.87428 4.88418 4.90050 4.94507
12611 4.95538 4.98471 5.00426 5.01730 5.02243 5.04808
12612 5.06104 5.10161 5.11142 5.16174 5.20252 5.25314
12613 5.37244 5.41349 5.41776 5.44486 5.48681 5.49938
12614 5.52864 5.53942 5.54428 5.60436 5.66759 5.75315
12615 5.76915 5.81918 5.82212 5.83849 5.85924 5.90733
12616 5.92263 5.93397 6.11932 6.16259 6.16787 6.16989
12617 6.21753 6.27140 6.38158 6.43935 6.63289 6.66713
12618 6.68413 6.70776 6.72839 6.82261 6.86041 6.89366
12619 6.91023 6.92569 6.95832 6.99128 7.04746 7.17813
12620 7.24784 7.26733 7.27413 7.33669 7.38213 7.42111
12621 7.73403 22.35450 22.39589 22.45462 22.53124 22.56571
12622 22.57218 22.59970 22.65235 22.67104 22.69832 22.71896
12623 22.76324 22.77811 22.87732 22.98401 23.01043 23.21400
12624 23.49836 44.19994 44.28517 44.50021
12625 --------------------------------------------------------------
12626
12627 Ground-State Mulliken Net Atomic Charges
12628
12629 Atom Charge (a.u.)
12630 ----------------------------------------
12631 1 Br -0.585780
12632 2 Mg 0.815639
12633 3 O -0.383302
12634 4 C -0.056102
12635 5 H 0.167348
12636 6 H 0.107351
12637 7 C -0.045431
12638 8 H 0.120204
12639 9 H 0.143814
12640 10 C -0.180457
12641 11 H 0.121004
12642 12 H 0.127288
12643 13 C -0.200811
12644 14 H 0.125724
12645 15 H 0.113613
12646 16 O -0.403903
12647 17 C -0.044666
12648 18 H 0.156863
12649 19 H 0.100008
12650 20 C -0.068564
12651 21 H 0.174233
12652 22 H 0.103089
12653 23 C -0.187054
12654 24 H 0.106926
12655 25 H 0.117129
12656 26 C -0.154989
12657 27 H 0.128428
12658 28 H 0.112121
12659 29 C -0.736748
12660 30 H 0.144295
12661 31 C 0.005335
12662 32 H 0.152588
12663 33 C 0.103322
12664 34 H 0.153612
12665 35 C 0.102889
12666 36 C -0.290280
12667 37 H 0.118741
12668 38 C -0.090675
12669 39 H 0.113231
12670 40 C -0.138472
12671 41 H 0.110498
12672 42 C -0.110728
12673 43 H 0.107563
12674 44 C -0.221550
12675 45 H 0.157947
12676 46 O -0.384323
12677 47 C -0.191844
12678 48 H 0.114115
12679 49 H 0.125966
12680 50 H 0.124795
12681 ----------------------------------------
12682 Sum of atomic charges = 0.000000
12683
12684 -----------------------------------------------------------------
12685 Cartesian Multipole Moments
12686 -----------------------------------------------------------------
12687 Charge (ESU x 10^10)
12688 0.0000
12689 Dipole Moment (Debye)
12690 X -4.9722 Y 2.2594 Z 5.4694
12691 Tot 7.7293
12692 Quadrupole Moments (Debye-Ang)
12693 XX -132.9399 XY -14.8620 YY -152.7216
12694 XZ -4.8815 YZ -6.2779 ZZ -160.1918
12695 Octopole Moments (Debye-Ang^2)
12696 XXX -169.0762 XXY 5.6962 XYY -2.3665
12697 YYY -56.2340 XXZ 29.8987 XYZ 28.9992
12698 YYZ 30.9795 XZZ 17.0187 YZZ -15.1560
12699 ZZZ 60.8085
12700 Hexadecapole Moments (Debye-Ang^3)
12701 XXXX -8727.9983 XXXY -14.0747 XXYY -1910.2107
12702 XYYY 255.7504 YYYY -2349.2982 XXXZ -306.6891
12703 XXYZ -24.5233 XYYZ -151.7043 YYYZ -104.2650
12704 XXZZ -1910.2764 XYZZ 43.8256 YYZZ -713.7824
12705 XZZZ -468.6449 YZZZ -138.8614 ZZZZ -1856.5360
12706 -----------------------------------------------------------------
12707 Calculating analytic gradient of the SCF energy
12708 Gradient of SCF Energy
12709 1 2 3 4 5 6
12710 1 0.0001121 0.0006292 -0.0020307 0.0001414 0.0000982 -0.0000586
12711 2 -0.0001133 0.0008274 -0.0016832 0.0008151 -0.0000120 -0.0000238
12712 3 -0.0004336 0.0012070 -0.0015267 0.0005708 -0.0000599 0.0000582
12713 7 8 9 10 11 12
12714 1 0.0002426 -0.0000056 0.0000412 0.0000361 0.0000110 -0.0000316
12715 2 0.0001975 0.0000967 0.0000010 0.0000692 -0.0000286 0.0000101
12716 3 0.0000579 0.0000305 0.0001862 0.0000054 -0.0000125 -0.0000004
12717 13 14 15 16 17 18
12718 1 -0.0000556 0.0000252 -0.0000435 0.0020462 -0.0013242 -0.0003194
12719 2 -0.0001033 0.0000169 0.0000188 0.0013543 -0.0008497 -0.0002038
12720 3 0.0001465 -0.0000162 -0.0000079 -0.0005149 0.0001448 0.0000206
12721 19 20 21 22 23 24
12722 1 0.0000890 -0.0003546 0.0000515 0.0000891 0.0015505 -0.0004008
12723 2 0.0002362 -0.0001578 -0.0003004 0.0002993 0.0001461 -0.0001916
12724 3 0.0000332 0.0000378 0.0001407 0.0004606 -0.0004322 -0.0000623
12725 25 26 27 28 29 30
12726 1 0.0004790 -0.0009353 -0.0002897 0.0004786 -0.0007793 -0.0001014
12727 2 -0.0000374 -0.0002144 0.0007558 0.0000098 0.0005517 -0.0002852
12728 3 0.0001052 0.0009557 -0.0005762 -0.0003561 -0.0006976 0.0001362
12729 31 32 33 34 35 36
12730 1 0.0018039 -0.0006150 -0.0014290 0.0000152 0.0002285 -0.0002207
12731 2 0.0001029 0.0001596 -0.0005756 -0.0001299 -0.0005297 0.0001098
12732 3 -0.0007193 -0.0000542 0.0009192 -0.0000858 0.0000971 0.0001691
12733 37 38 39 40 41 42
12734 1 0.0001202 0.0003372 -0.0000115 -0.0001335 0.0000122 0.0000695
12735 2 -0.0002843 -0.0000214 -0.0000010 0.0000848 -0.0000265 -0.0000334
12736 3 0.0001045 0.0000124 0.0000155 -0.0001538 -0.0000090 0.0001510
12737 43 44 45 46 47 48
12738 1 0.0000315 -0.0004123 -0.0001288 0.0012707 -0.0002086 0.0001313
12739 2 0.0000041 0.0000038 -0.0001032 -0.0001854 -0.0001255 0.0002102
12740 3 -0.0000523 -0.0000168 0.0002295 -0.0008053 0.0004600 0.0000520
12741 49 50
12742 1 -0.0001083 -0.0001430
12743 2 0.0001067 0.0000326
12744 3 -0.0000599 0.0001453
12745 Max gradient component = 2.046E-03
12746 RMS gradient = 5.272E-04
12747 Gradient time: CPU 1830.00 s wall 117.38 s
12748
12749 Step 27 :
12750 Energy is -3702.2820454509
12751 Maximum Tolerance Converged?
12752 Gradient 4.54064679e-03 5.00000000e-05 false
12753 Displacement 1.74641841e-01 1.20000000e-03 false
12754 Energy change 4.70599139e-04 1.00000000e-06 false
12755
12756
12757 OPTIMIZATION CYCLE: 28
12758
12759 Scaling Magnitude of Eigenvalues
12760 Minimum: -25.00000000 Maximum: 25.00000000
12761 144 Hessian Eigenvalues to form next step
12762 0.00046921 0.00294613 0.00494813 0.00610276 0.00670938
12763 0.00702946 0.00813313 0.00914952 0.01059767 0.01210459
12764 0.01343870 0.01737530 0.01939244 0.02049220 0.02090450
12765 0.02144710 0.02224318 0.02245558 0.02274822 0.02299438
12766 0.02310120 0.02337050 0.02337976 0.02518628 0.02680691
12767 0.02720748 0.03084256 0.03281181 0.03590877 0.03606647
12768 0.03868830 0.04223742 0.04526368 0.04822742 0.04858377
12769 0.05063899 0.05179230 0.05212350 0.05312137 0.05430871
12770 0.05593115 0.05672877 0.05727324 0.05813460 0.05866367
12771 0.06191472 0.06232864 0.06295806 0.06380856 0.06434824
12772 0.06860550 0.06954638 0.07015985 0.07079423 0.07183542
12773 0.08765463 0.08818201 0.08890486 0.08941142 0.09054312
12774 0.09106737 0.09347130 0.09724539 0.09937902 0.10457229
12775 0.10641817 0.10949705 0.11411046 0.11471438 0.12043582
12776 0.12411292 0.12949894 0.13072825 0.14839260 0.15938149
12777 0.15974103 0.16003787 0.16009583 0.16094033 0.16281805
12778 0.16411313 0.17020532 0.17504340 0.18498618 0.18930789
12779 0.20305819 0.20936801 0.21202362 0.21997546 0.22056458
12780 0.23535343 0.25024898 0.27232698 0.27347233 0.27936668
12781 0.28157795 0.28322315 0.28960133 0.29860010 0.30068526
12782 0.31807243 0.32369741 0.32599381 0.32767039 0.33242659
12783 0.33448080 0.33769829 0.34263619 0.34323121 0.34391192
12784 0.34465613 0.34694763 0.34754049 0.34782121 0.34839323
12785 0.34923042 0.34945454 0.34970870 0.35001298 0.35037698
12786 0.35066512 0.35113322 0.35482378 0.35684169 0.35688558
12787 0.35701660 0.35845593 0.36438072 0.36632382 0.36729193
12788 0.37340791 0.37504193 0.37827624 0.38526943 0.40724041
12789 0.41179210 0.44017840 0.44535978 0.45809975 0.46639705
12790 0.48947031 0.51102374 0.52900995 0.60186748
12791
12792 Minimum Search taking a RFO step
12793 Searching for Lambda that minimizes along all modes
12794 Value of Lambda -0.00045581
12795 Norm of Stepsize 0.29255913
12796 RMS of Stepsize 0.02437993
12797
12798 Performing Iterative Coordinate Back-Transformation
12799
12800 Starting from Previous Position
12801
12802 iter: 0 rms: 6.1085658596e-02 maxdev: 1.9689834498e-01
12803 iter: 1 rms: 1.6346223377e-03 maxdev: 5.9182319446e-03
12804 iter: 2 rms: 9.1403859778e-07 maxdev: 3.6737201246e-06 Success!
12805
12806 Finished Iterative Coordinate Back-Transformation
12807 ----------------------------------------------------------------
12808 Standard Nuclear Orientation (Angstroms)
12809 I Atom X Y Z
12810 ----------------------------------------------------------------
12811 1 Br -1.9389897709 -1.5475824196 -2.2398752351
12812 2 Mg -1.5446883365 0.1974754774 -0.5710534254
12813 3 O -3.4533836528 0.7625524616 0.0013611757
12814 4 C -4.6106998278 -0.0923283805 -0.0251198361
12815 5 H -4.3418072135 -0.9852733729 -0.5874447379
12816 6 H -4.8690172992 -0.3627643846 1.0028363798
12817 7 C -3.8495079594 2.1505127328 -0.0498211355
12818 8 H -3.4517868396 2.6568559519 0.8296073183
12819 9 H -3.3991095641 2.5905421420 -0.9404000320
12820 10 C -5.6847691582 0.7561978782 -0.6731401476
12821 11 H -6.6886323298 0.4118803134 -0.4306263353
12822 12 H -5.5642612299 0.7419448879 -1.7575612453
12823 13 C -5.3730908035 2.1415159378 -0.1076325095
12824 14 H -5.7586719280 2.9524146556 -0.7227877992
12825 15 H -5.7948778665 2.2449664371 0.8935106056
12826 16 O -0.8885215664 -0.7742057786 1.1059109776
12827 17 C -0.2815391598 -0.0550457087 2.2002991978
12828 18 H -0.0693306517 0.9529674811 1.8483101282
12829 19 H -0.9970829795 -0.0199212795 3.0246216327
12830 20 C -0.3955962566 -2.1258379673 1.1381879668
12831 21 H -0.5704666473 -2.5628385695 0.1573202354
12832 22 H -0.9608480213 -2.6791384550 1.8958118093
12833 23 C 0.9936170295 -0.8293110314 2.5663020694
12834 24 H 0.9091306634 -1.2397670968 3.5731656322
12835 25 H 1.8709208033 -0.1870167746 2.5260351400
12836 26 C 1.0561136484 -1.9563818650 1.5293897397
12837 27 H 1.6322536579 -1.6389319281 0.6599506948
12838 28 H 1.4985928881 -2.8708318714 1.9209872204
12839 29 C -0.3757988570 1.9626977569 -0.9792207482
12840 30 H -0.4438042660 2.7477244999 -0.2270753696
12841 31 C 0.9275413262 1.3192149078 -1.0655485933
12842 32 H 1.0932281057 0.7174499011 -1.9541810790
12843 33 C 1.9060488501 1.3012035562 -0.1397044988
12844 34 H -0.7281424282 2.3230260221 -1.9481772935
12845 35 C 3.1298206098 0.4896461019 -0.1820222981
12846 36 C 3.3909943236 -0.4317687849 -1.2056661882
12847 37 H 2.6803864697 -0.5671877455 -2.0103725993
12848 38 C 4.5427971222 -1.1951298325 -1.2056153224
12849 39 H 4.7126706777 -1.8980033431 -2.0120683021
12850 40 C 5.4753555136 -1.0724431892 -0.1833366315
12851 41 H 6.3760322112 -1.6727628615 -0.1860175108
12852 42 C 5.2313413771 -0.1715747114 0.8390549923
12853 43 H 5.9448927061 -0.0622836570 1.6469318748
12854 44 C 4.0774215788 0.5975552848 0.8407013982
12855 45 H 3.8973858020 1.2905274365 1.6512223004
12856 46 O 1.7657327309 2.0835850133 1.0028580107
12857 47 C 2.1868576040 3.4206943938 0.8262138954
12858 48 H 2.0831239557 3.9231684418 1.7884251714
12859 49 H 3.2342238340 3.4634454606 0.5093979218
12860 50 H 1.5723872434 3.9338507523 0.0800551223
12861 ----------------------------------------------------------------
12862 Molecular Point Group C1 NOp = 1
12863 Largest Abelian Subgroup C1 NOp = 1
12864 Nuclear Repulsion Energy = 2655.86668213 hartrees
12865 There are 103 alpha and 103 beta electrons
12866 Applying Cartesian multipole field
12867 Component Value
12868 --------- -----
12869 (2,0,0) 1.00000E-12
12870 (0,2,0) 2.00000E-11
12871 (0,0,2) -3.00000E-11
12872 Nucleus-field energy =-7.9811467803e-10 hartrees
12873 Requested basis set is def2-TZVP
12874 There are 367 shells and 893 basis functions
12875 A cutoff of 1.0D-12 yielded 43912 shell pairs
12876 There are 249052 function pairs ( 311688 Cartesian)
12877 Smallest overlap matrix eigenvalue = 7.33E-06
12878 Guess MOs from SCF MO coefficient file
12879
12880 -----------------------------------------------------------------------
12881 General SCF calculation program by
12882 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
12883 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
12884 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
12885 Bang C. Huynh
12886 -----------------------------------------------------------------------
12887 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
12888 Correlation: 1.0000 wB97X-D
12889 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
12890 Dispersion: Grimme D
12891 A restricted SCF calculation will be
12892 performed using DIIS
12893 SCF converges when DIIS error is below 1.0e-08
12894 ---------------------------------------
12895 Cycle Energy DIIS error
12896 ---------------------------------------
12897 1 -3702.2773796637 2.02e-04
12898 2 -3702.2820894430 3.27e-05
12899 3 -3702.2823423018 8.05e-06
12900 4 -3702.2823512374 6.15e-06
12901 5 -3702.2823545299 1.21e-06
12902 6 -3702.2823546652 4.47e-07
12903 7 -3702.2823546901 1.22e-07
12904 8 -3702.2823546921 3.17e-08
12905 9 -3702.2823546921 1.57e-08
12906 10 -3702.2823546923 5.37e-09 Convergence criterion met
12907 ---------------------------------------
12908 SCF time: CPU 6650.32s wall 429.00s
12909 SCF energy = -3702.28235469
12910 Total energy = -3702.28235469
12911
12912 --------------------------------------------------------------
12913
12914 Orbital Energies (a.u.)
12915 --------------------------------------------------------------
12916
12917 Alpha MOs
12918 -- Occupied --
12919 -483.04380 -62.59316 -56.38220 -56.38168 -56.38165 -46.92193
12920 -19.30689 -19.29861 -19.24843 -10.36003 -10.35450 -10.34190
12921 -10.34181 -10.31487 -10.31183 -10.30799 -10.30105 -10.28812
12922 -10.28589 -10.28495 -10.27345 -10.27328 -10.27017 -10.26984
12923 -10.26894 -10.26762 -10.22804 -8.73441 -6.54960 -6.54786
12924 -6.54776 -3.18174 -2.65452 -2.65396 -2.65388 -2.65246
12925 -2.65246 -1.91356 -1.91312 -1.91058 -1.18621 -1.17710
12926 -1.13695 -0.94830 -0.91867 -0.89650 -0.87722 -0.87295
12927 -0.85569 -0.83429 -0.82911 -0.78569 -0.78208 -0.73004
12928 -0.72276 -0.72017 -0.71078 -0.69977 -0.68992 -0.67206
12929 -0.63295 -0.62683 -0.62083 -0.61880 -0.60645 -0.60485
12930 -0.56169 -0.55802 -0.55445 -0.54649 -0.54323 -0.53848
12931 -0.52462 -0.52077 -0.51848 -0.51308 -0.50509 -0.50121
12932 -0.48697 -0.48553 -0.46685 -0.46397 -0.45766 -0.45474
12933 -0.45078 -0.44653 -0.44270 -0.43823 -0.43588 -0.42020
12934 -0.41809 -0.41531 -0.39933 -0.39234 -0.38707 -0.37420
12935 -0.35151 -0.34495 -0.32740 -0.32140 -0.31924 -0.31907
12936 -0.23587
12937 -- Virtual --
12938 0.04708 0.07024 0.07324 0.10012 0.10488 0.11513
12939 0.11970 0.12528 0.13371 0.13637 0.13809 0.14251
12940 0.15049 0.15236 0.15274 0.15772 0.16042 0.16523
12941 0.16957 0.17202 0.17963 0.18106 0.18407 0.18735
12942 0.19021 0.19359 0.19645 0.19840 0.20261 0.20777
12943 0.20976 0.21377 0.21627 0.22314 0.22687 0.23329
12944 0.23549 0.24132 0.24339 0.25038 0.25302 0.26169
12945 0.26428 0.26597 0.27062 0.27262 0.27697 0.27968
12946 0.28390 0.28564 0.29097 0.29600 0.29928 0.30282
12947 0.31198 0.31332 0.32086 0.32361 0.32694 0.32930
12948 0.33753 0.33809 0.34284 0.34812 0.35210 0.35915
12949 0.36279 0.36668 0.37300 0.37638 0.38399 0.38591
12950 0.39099 0.39382 0.39438 0.40275 0.40784 0.41442
12951 0.41688 0.41823 0.42855 0.43440 0.43747 0.43954
12952 0.44300 0.44530 0.45080 0.45180 0.45498 0.45940
12953 0.46300 0.46825 0.46907 0.47374 0.47591 0.47814
12954 0.48200 0.48396 0.48590 0.48853 0.49103 0.49417
12955 0.49557 0.49879 0.50071 0.50520 0.50946 0.51059
12956 0.51180 0.51808 0.51885 0.52110 0.52409 0.52694
12957 0.52923 0.53453 0.53757 0.54313 0.54516 0.54731
12958 0.55317 0.55410 0.55713 0.55798 0.56209 0.56540
12959 0.57053 0.57604 0.57678 0.58088 0.58802 0.58980
12960 0.59289 0.59824 0.60334 0.60877 0.60902 0.61856
12961 0.62155 0.63266 0.63994 0.64765 0.64889 0.65459
12962 0.66405 0.67372 0.67400 0.67910 0.68917 0.69182
12963 0.69627 0.70875 0.71993 0.72543 0.73067 0.73483
12964 0.73854 0.74894 0.75306 0.75498 0.76193 0.76830
12965 0.77318 0.77854 0.78216 0.79082 0.79578 0.79920
12966 0.80453 0.81311 0.81655 0.82283 0.82452 0.83275
12967 0.84322 0.84799 0.85227 0.86257 0.86647 0.88020
12968 0.88365 0.88564 0.89419 0.89625 0.90331 0.90590
12969 0.91170 0.92100 0.92836 0.93143 0.93588 0.94148
12970 0.94560 0.94861 0.95298 0.95739 0.96479 0.96746
12971 0.97229 0.98037 0.98362 0.98998 0.99322 0.99786
12972 1.01098 1.01459 1.02165 1.02922 1.03420 1.04788
12973 1.05294 1.05558 1.06307 1.07726 1.08281 1.09006
12974 1.09526 1.10551 1.10717 1.11182 1.12066 1.12603
12975 1.13789 1.14411 1.14844 1.15503 1.15743 1.16839
12976 1.17060 1.17336 1.17632 1.18391 1.18718 1.19330
12977 1.20273 1.20755 1.22774 1.22850 1.23953 1.24293
12978 1.25256 1.25389 1.26354 1.27043 1.27280 1.27661
12979 1.28580 1.28988 1.30053 1.30919 1.31003 1.31407
12980 1.32352 1.33393 1.34759 1.35164 1.35661 1.36533
12981 1.37489 1.37944 1.38622 1.39306 1.39673 1.40657
12982 1.42655 1.43523 1.44679 1.45884 1.46711 1.47523
12983 1.49142 1.50587 1.52166 1.52357 1.53540 1.54543
12984 1.55430 1.55935 1.56316 1.57094 1.57605 1.58366
12985 1.58991 1.59775 1.60330 1.60757 1.61091 1.61836
12986 1.62058 1.62452 1.62997 1.63094 1.63674 1.64410
12987 1.64677 1.65094 1.66375 1.66538 1.67025 1.67539
12988 1.67848 1.68208 1.68430 1.68793 1.69572 1.69879
12989 1.69994 1.70920 1.71160 1.71775 1.72270 1.73469
12990 1.74192 1.74461 1.74805 1.75909 1.76206 1.76424
12991 1.76867 1.77497 1.78528 1.79241 1.79769 1.80369
12992 1.80738 1.80860 1.81069 1.81797 1.82330 1.82618
12993 1.83427 1.83496 1.84205 1.84456 1.85157 1.85823
12994 1.86276 1.87159 1.87272 1.87908 1.88701 1.88833
12995 1.89710 1.90557 1.91441 1.92256 1.92946 1.93354
12996 1.94127 1.94370 1.94982 1.95895 1.97066 1.97650
12997 1.98548 1.99125 2.00123 2.01890 2.02422 2.02719
12998 2.04347 2.04679 2.05357 2.06932 2.07361 2.08035
12999 2.08830 2.08889 2.10390 2.10793 2.11044 2.11857
13000 2.12727 2.13098 2.14095 2.14966 2.15550 2.15695
13001 2.16981 2.17178 2.17358 2.18639 2.19756 2.21026
13002 2.22543 2.23093 2.23319 2.24402 2.25084 2.25563
13003 2.26869 2.26984 2.27737 2.28855 2.30323 2.31294
13004 2.32163 2.33171 2.33485 2.34392 2.35228 2.36264
13005 2.36885 2.37451 2.37854 2.39553 2.40067 2.40582
13006 2.41910 2.42516 2.42714 2.43573 2.44868 2.45978
13007 2.46901 2.47750 2.48067 2.48864 2.49734 2.50339
13008 2.50700 2.51066 2.52209 2.53197 2.53795 2.54610
13009 2.55897 2.56331 2.57119 2.57906 2.58320 2.58383
13010 2.58975 2.59605 2.61334 2.61742 2.62384 2.62778
13011 2.63601 2.64274 2.64617 2.64819 2.65788 2.66347
13012 2.67771 2.68356 2.68526 2.69164 2.69740 2.70140
13013 2.70754 2.71506 2.71748 2.71783 2.72679 2.73280
13014 2.73954 2.74625 2.75405 2.75602 2.76440 2.77076
13015 2.77990 2.78714 2.78894 2.79383 2.79756 2.80327
13016 2.80843 2.81235 2.82155 2.82874 2.83298 2.83755
13017 2.84240 2.84882 2.85653 2.86129 2.86564 2.86881
13018 2.87841 2.87993 2.88669 2.88934 2.89873 2.90702
13019 2.91315 2.91734 2.92344 2.93471 2.94700 2.95308
13020 2.96107 2.96718 2.96987 2.97441 2.98174 2.98898
13021 2.99310 3.00344 3.02397 3.02658 3.03145 3.04027
13022 3.04894 3.05718 3.07552 3.07969 3.09082 3.10331
13023 3.10674 3.11332 3.12075 3.13330 3.14009 3.14526
13024 3.14932 3.16721 3.16868 3.17248 3.18245 3.19303
13025 3.19925 3.20389 3.21294 3.22617 3.23191 3.24403
13026 3.24801 3.25062 3.25301 3.25764 3.26084 3.26731
13027 3.27403 3.28234 3.29375 3.29601 3.29943 3.31130
13028 3.31240 3.31702 3.32351 3.32978 3.33268 3.34132
13029 3.34221 3.34721 3.35027 3.35490 3.36170 3.36548
13030 3.37082 3.37804 3.38698 3.39259 3.40040 3.40505
13031 3.40951 3.41657 3.42310 3.42808 3.43809 3.43873
13032 3.44359 3.44569 3.45052 3.45601 3.46957 3.47232
13033 3.48259 3.48431 3.49761 3.50268 3.50959 3.51445
13034 3.52006 3.52419 3.52855 3.54280 3.55103 3.55356
13035 3.56865 3.57208 3.58028 3.58395 3.58713 3.59675
13036 3.60143 3.60923 3.61628 3.62565 3.62685 3.63642
13037 3.64233 3.65326 3.65666 3.66890 3.67482 3.68402
13038 3.68709 3.69321 3.69641 3.70012 3.71375 3.72312
13039 3.73000 3.74279 3.75868 3.76169 3.78178 3.78628
13040 3.78858 3.79756 3.81716 3.82787 3.83085 3.83928
13041 3.84381 3.85983 3.86686 3.87422 3.89060 3.89420
13042 3.89668 3.91604 3.91973 3.93252 3.96050 3.98408
13043 4.00184 4.01065 4.02151 4.03236 4.04316 4.05487
13044 4.07026 4.07214 4.07771 4.08612 4.10125 4.10302
13045 4.11810 4.13604 4.14557 4.16444 4.17547 4.18213
13046 4.20053 4.20624 4.21218 4.23966 4.24423 4.25601
13047 4.25901 4.26612 4.27927 4.28021 4.29189 4.29784
13048 4.31087 4.31578 4.31789 4.32383 4.33343 4.33527
13049 4.34588 4.35639 4.36561 4.37808 4.39623 4.40261
13050 4.40800 4.41822 4.42514 4.43767 4.44508 4.45114
13051 4.45565 4.45907 4.47131 4.48091 4.53073 4.56272
13052 4.57368 4.58631 4.59286 4.61276 4.61391 4.64512
13053 4.65622 4.66392 4.68582 4.70317 4.72470 4.74672
13054 4.76222 4.77186 4.78764 4.79792 4.80500 4.82080
13055 4.83602 4.84028 4.87246 4.88435 4.90013 4.94583
13056 4.95575 4.98400 5.00452 5.01555 5.01750 5.04375
13057 5.05892 5.10071 5.10440 5.16199 5.20206 5.25305
13058 5.37257 5.41350 5.41660 5.44396 5.48440 5.49957
13059 5.52729 5.53964 5.54428 5.60308 5.66780 5.75264
13060 5.76504 5.81992 5.82337 5.83992 5.85833 5.91125
13061 5.92786 5.93156 6.11890 6.15964 6.16691 6.16935
13062 6.21132 6.27134 6.38077 6.43816 6.63374 6.66738
13063 6.68508 6.70892 6.72856 6.82434 6.85792 6.88903
13064 6.91084 6.92710 6.95916 6.99508 7.04690 7.17949
13065 7.25018 7.26805 7.27461 7.33264 7.38060 7.41788
13066 7.73682 22.35362 22.39705 22.45159 22.53077 22.56652
13067 22.57207 22.59966 22.64862 22.66868 22.69363 22.71786
13068 22.76228 22.77628 22.87480 22.98265 23.01051 23.21223
13069 23.49879 44.19889 44.28206 44.49809
13070 --------------------------------------------------------------
13071
13072 Ground-State Mulliken Net Atomic Charges
13073
13074 Atom Charge (a.u.)
13075 ----------------------------------------
13076 1 Br -0.584924
13077 2 Mg 0.811536
13078 3 O -0.382016
13079 4 C -0.056799
13080 5 H 0.167342
13081 6 H 0.107318
13082 7 C -0.046079
13083 8 H 0.120838
13084 9 H 0.143205
13085 10 C -0.179617
13086 11 H 0.121091
13087 12 H 0.127895
13088 13 C -0.200394
13089 14 H 0.125761
13090 15 H 0.113301
13091 16 O -0.401773
13092 17 C -0.044501
13093 18 H 0.157681
13094 19 H 0.099941
13095 20 C -0.069901
13096 21 H 0.173806
13097 22 H 0.103665
13098 23 C -0.193852
13099 24 H 0.107972
13100 25 H 0.122361
13101 26 C -0.157099
13102 27 H 0.130405
13103 28 H 0.112161
13104 29 C -0.731582
13105 30 H 0.143646
13106 31 C 0.002949
13107 32 H 0.151728
13108 33 C 0.107410
13109 34 H 0.153820
13110 35 C 0.102089
13111 36 C -0.287491
13112 37 H 0.115137
13113 38 C -0.091088
13114 39 H 0.113116
13115 40 C -0.138293
13116 41 H 0.110540
13117 42 C -0.110542
13118 43 H 0.107551
13119 44 C -0.223199
13120 45 H 0.157053
13121 46 O -0.384390
13122 47 C -0.192562
13123 48 H 0.114099
13124 49 H 0.126259
13125 50 H 0.124428
13126 ----------------------------------------
13127 Sum of atomic charges = 0.000000
13128
13129 -----------------------------------------------------------------
13130 Cartesian Multipole Moments
13131 -----------------------------------------------------------------
13132 Charge (ESU x 10^10)
13133 0.0000
13134 Dipole Moment (Debye)
13135 X -4.8738 Y 2.2098 Z 5.5695
13136 Tot 7.7238
13137 Quadrupole Moments (Debye-Ang)
13138 XX -133.5000 XY -15.1392 YY -152.5067
13139 XZ -5.5954 YZ -6.4252 ZZ -160.4524
13140 Octopole Moments (Debye-Ang^2)
13141 XXX -164.2964 XXY 6.6600 XYY -1.7944
13142 YYY -57.2519 XXZ 33.0314 XYZ 29.7900
13143 YYZ 31.9089 XZZ 19.4583 YZZ -15.3264
13144 ZZZ 64.3866
13145 Hexadecapole Moments (Debye-Ang^3)
13146 XXXX -8781.6388 XXXY -28.3916 XXYY -1920.4983
13147 XYYY 247.0549 YYYY -2347.6786 XXXZ -314.5047
13148 XXYZ -25.0998 XYYZ -150.6026 YYYZ -100.7127
13149 XXZZ -1921.8168 XYZZ 39.5697 YYZZ -716.6686
13150 XZZZ -469.9736 YZZZ -135.4639 ZZZZ -1873.0554
13151 -----------------------------------------------------------------
13152 Calculating analytic gradient of the SCF energy
13153 Gradient of SCF Energy
13154 1 2 3 4 5 6
13155 1 0.0001043 0.0003563 -0.0014355 0.0000117 0.0000869 0.0000039
13156 2 0.0001298 0.0003386 -0.0011790 0.0005432 0.0000114 -0.0000543
13157 3 -0.0003271 0.0015447 -0.0016474 0.0005132 -0.0000146 0.0000292
13158 7 8 9 10 11 12
13159 1 0.0002988 -0.0000362 0.0000052 0.0000581 -0.0000015 -0.0000350
13160 2 -0.0001046 0.0001270 0.0000491 0.0000649 -0.0000026 0.0000303
13161 3 0.0002450 -0.0000056 0.0001406 -0.0000629 0.0000002 0.0000003
13162 13 14 15 16 17 18
13163 1 -0.0000956 -0.0000000 -0.0000191 0.0012939 -0.0015673 -0.0001907
13164 2 -0.0000057 -0.0000174 0.0000292 0.0012202 -0.0006279 -0.0003915
13165 3 0.0001290 -0.0000195 -0.0000112 -0.0001303 0.0003612 -0.0001885
13166 19 20 21 22 23 24
13167 1 0.0000793 0.0003945 -0.0001900 0.0001266 0.0015002 -0.0004741
13168 2 0.0001334 -0.0000679 -0.0001673 0.0004503 0.0001451 -0.0004309
13169 3 0.0000539 -0.0008244 0.0000126 0.0004733 -0.0006980 -0.0001814
13170 25 26 27 28 29 30
13171 1 0.0001129 -0.0007200 -0.0005965 0.0004869 -0.0005380 -0.0001073
13172 2 0.0001110 -0.0008511 0.0004703 0.0000324 0.0006355 -0.0001033
13173 3 0.0002987 0.0015076 -0.0001041 -0.0001549 -0.0004204 -0.0000832
13174 31 32 33 34 35 36
13175 1 0.0007883 -0.0001493 -0.0003653 -0.0000268 -0.0000838 -0.0000365
13176 2 -0.0004391 0.0001073 -0.0007463 0.0001253 -0.0004130 0.0002607
13177 3 -0.0009571 -0.0000094 0.0007125 -0.0000416 0.0002305 -0.0000231
13178 37 38 39 40 41 42
13179 1 0.0000033 0.0001198 -0.0000054 -0.0001037 0.0000431 0.0000006
13180 2 -0.0000316 -0.0000716 0.0000271 0.0000084 0.0000493 0.0000371
13181 3 0.0000050 0.0000630 0.0000093 -0.0000830 -0.0000052 0.0001096
13182 43 44 45 46 47 48
13183 1 0.0000380 0.0002017 -0.0000026 0.0009829 -0.0002701 0.0001569
13184 2 -0.0000372 0.0000389 0.0000963 0.0001745 0.0000371 0.0001667
13185 3 -0.0000253 -0.0001322 0.0000045 -0.0007514 0.0003026 0.0000651
13186 49 50
13187 1 -0.0001158 -0.0000878
13188 2 -0.0000416 0.0001338
13189 3 -0.0000628 0.0001526
13190 Max gradient component = 1.647E-03
13191 RMS gradient = 4.571E-04
13192 Gradient time: CPU 1823.35 s wall 116.96 s
13193
13194 Step 28 :
13195 Energy is -3702.2823546923
13196 Maximum Tolerance Converged?
13197 Gradient 2.10924108e-03 5.00000000e-05 false
13198 Displacement 9.35059688e-02 1.20000000e-03 false
13199 Energy change 3.09241364e-04 1.00000000e-06 false
13200
13201
13202 OPTIMIZATION CYCLE: 29
13203
13204 Scaling Magnitude of Eigenvalues
13205 Minimum: -25.00000000 Maximum: 25.00000000
13206 144 Hessian Eigenvalues to form next step
13207 0.00045022 0.00299312 0.00407826 0.00564962 0.00670560
13208 0.00715505 0.00798177 0.00910209 0.01000695 0.01160543
13209 0.01342453 0.01715303 0.01917664 0.01964502 0.02082914
13210 0.02143217 0.02186819 0.02242452 0.02290828 0.02308508
13211 0.02315278 0.02336875 0.02365551 0.02551330 0.02645771
13212 0.02720121 0.03065412 0.03269857 0.03501461 0.03613430
13213 0.03878304 0.04125628 0.04520049 0.04821761 0.05042342
13214 0.05066296 0.05175252 0.05247147 0.05312528 0.05409666
13215 0.05588969 0.05660242 0.05682767 0.05831614 0.05863672
13216 0.06194758 0.06239638 0.06322379 0.06378132 0.06443192
13217 0.06860644 0.06954532 0.07026532 0.07112512 0.07267738
13218 0.08767509 0.08824786 0.08866016 0.08941100 0.09075650
13219 0.09162876 0.09387297 0.09709142 0.09931811 0.10455393
13220 0.10618113 0.10947326 0.11403931 0.11415725 0.11963253
13221 0.12390943 0.12829967 0.13073014 0.14129100 0.15958139
13222 0.15994939 0.16005493 0.16022780 0.16111000 0.16322593
13223 0.16572422 0.17169612 0.17486962 0.18575407 0.18866209
13224 0.20306301 0.20964650 0.21202783 0.21996914 0.22056237
13225 0.23562497 0.25079160 0.27245325 0.27764850 0.27846158
13226 0.28080576 0.28323713 0.29415577 0.29860325 0.30071026
13227 0.31646342 0.32279459 0.32598837 0.32763575 0.33156684
13228 0.33342701 0.34215533 0.34315418 0.34386574 0.34464200
13229 0.34471654 0.34694856 0.34754001 0.34776529 0.34839323
13230 0.34922152 0.34945324 0.34969873 0.35001633 0.35037839
13231 0.35066143 0.35225594 0.35345972 0.35684739 0.35688539
13232 0.35701697 0.35836798 0.36448401 0.36638632 0.36866457
13233 0.37279819 0.37502629 0.38052643 0.39707395 0.41153162
13234 0.43131717 0.44247680 0.45236060 0.45810413 0.46654699
13235 0.49152472 0.51100889 0.52875051 0.60461214
13236
13237 Minimum Search taking a RFO step
13238 Searching for Lambda that minimizes along all modes
13239 Value of Lambda -0.00050446
13240 Norm of Stepsize 0.34706429
13241 RMS of Stepsize 0.02892202
13242
13243 Performing Iterative Coordinate Back-Transformation
13244
13245 Starting from Previous Position
13246
13247 iter: 0 rms: 7.9140951360e-02 maxdev: 2.5016796185e-01
13248 iter: 1 rms: 2.3691596667e-03 maxdev: 7.6728134770e-03
13249 iter: 2 rms: 2.2308400119e-06 maxdev: 1.0231451902e-05
13250 iter: 3 rms: 2.5555559719e-12 maxdev: 2.0085139936e-11 Success!
13251
13252 Finished Iterative Coordinate Back-Transformation
13253 ----------------------------------------------------------------
13254 Standard Nuclear Orientation (Angstroms)
13255 I Atom X Y Z
13256 ----------------------------------------------------------------
13257 1 Br -2.0114993898 -1.5351324989 -2.2685903619
13258 2 Mg -1.5553995415 0.1935686119 -0.6017743954
13259 3 O -3.4267173195 0.7937769412 0.0239256981
13260 4 C -4.5762688087 -0.0736097013 0.0596333665
13261 5 H -4.3162952515 -0.9821445675 -0.4815911874
13262 6 H -4.7998920886 -0.3125266710 1.1032242926
13263 7 C -3.8376550758 2.1738165886 -0.0773817594
13264 8 H -3.4130174632 2.7232755561 0.7624394252
13265 9 H -3.4251238741 2.5760553112 -1.0036986930
13266 10 C -5.6785379027 0.7415945699 -0.5836672679
13267 11 H -6.6708133417 0.3983331440 -0.2960572670
13268 12 H -5.5925213632 0.6878744262 -1.6701313976
13269 13 C -5.3617454605 2.1495516878 -0.0805675658
13270 14 H -5.7769794268 2.9332718448 -0.7113304260
13271 15 H -5.7488400031 2.2864928295 0.9305578626
13272 16 O -0.8909755721 -0.7970845604 1.0551293773
13273 17 C -0.2800790777 -0.0700373052 2.1441386345
13274 18 H -0.0449846584 0.9297779173 1.7814643158
13275 19 H -1.0039047765 -0.0093111581 2.9594235722
13276 20 C -0.3956147077 -2.1471606011 1.0755201019
13277 21 H -0.5459755626 -2.5623294361 0.0811689395
13278 22 H -0.9794062907 -2.7217542784 1.8022947002
13279 23 C 0.9740494307 -0.8599072637 2.5369111631
13280 24 H 0.8721072056 -1.2632276530 3.5449491021
13281 25 H 1.8587371205 -0.2280152424 2.5076024057
13282 26 C 1.0487565571 -1.9897018634 1.5023836697
13283 27 H 1.6615868710 -1.6911719633 0.6516341687
13284 28 H 1.4587428521 -2.9097352285 1.9151169437
13285 29 C -0.3788627337 1.9496771073 -1.0200477405
13286 30 H -0.4457137078 2.7479743873 -0.2818302958
13287 31 C 0.9262219926 1.3116973393 -1.0922257567
13288 32 H 1.1039421089 0.6977861989 -1.9702315333
13289 33 C 1.8985101518 1.3163348110 -0.1601038404
13290 34 H -0.7285330840 2.2961083700 -1.9951157557
13291 35 C 3.1272299437 0.5119896639 -0.1771451169
13292 36 C 3.4246322260 -0.3919534004 -1.2068349324
13293 37 H 2.7478871023 -0.5048787396 -2.0434567804
13294 38 C 4.5713049431 -1.1617943681 -1.1753011622
13295 39 H 4.7699059712 -1.8504432058 -1.9874794943
13296 40 C 5.4650609854 -1.0610592447 -0.1161774419
13297 41 H 6.3623234772 -1.6660513210 -0.0945391041
13298 42 C 5.1878080563 -0.1737977513 0.9092613319
13299 43 H 5.8707497200 -0.0806174324 1.7451675866
13300 44 C 4.0375570513 0.6005416838 0.8805578473
13301 45 H 3.8306855699 1.2814069397 1.6948137022
13302 46 O 1.7293534615 2.1059816702 0.9748297680
13303 47 C 2.1895065600 3.4310100194 0.8016768846
13304 48 H 2.0230096426 3.9576022325 1.7417519401
13305 49 H 3.2585034249 3.4478028118 0.5638563640
13306 50 H 1.6416301752 3.9354276696 -0.0001541514
13307 ----------------------------------------------------------------
13308 Molecular Point Group C1 NOp = 1
13309 Largest Abelian Subgroup C1 NOp = 1
13310 Nuclear Repulsion Energy = 2655.95751787 hartrees
13311 There are 103 alpha and 103 beta electrons
13312 Applying Cartesian multipole field
13313 Component Value
13314 --------- -----
13315 (2,0,0) 1.00000E-12
13316 (0,2,0) 2.00000E-11
13317 (0,0,2) -3.00000E-11
13318 Nucleus-field energy =-5.7388630702e-10 hartrees
13319 Requested basis set is def2-TZVP
13320 There are 367 shells and 893 basis functions
13321 A cutoff of 1.0D-12 yielded 43947 shell pairs
13322 There are 249241 function pairs ( 311892 Cartesian)
13323 Smallest overlap matrix eigenvalue = 7.31E-06
13324 Guess MOs from SCF MO coefficient file
13325
13326 -----------------------------------------------------------------------
13327 General SCF calculation program by
13328 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
13329 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
13330 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
13331 Bang C. Huynh
13332 -----------------------------------------------------------------------
13333 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
13334 Correlation: 1.0000 wB97X-D
13335 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
13336 Dispersion: Grimme D
13337 A restricted SCF calculation will be
13338 performed using DIIS
13339 SCF converges when DIIS error is below 1.0e-08
13340 ---------------------------------------
13341 Cycle Energy DIIS error
13342 ---------------------------------------
13343 1 -3702.2731067726 2.80e-04
13344 2 -3702.2820771390 4.59e-05
13345 3 -3702.2826198775 1.31e-05
13346 4 -3702.2826440728 1.12e-05
13347 5 -3702.2826549514 1.94e-06
13348 6 -3702.2826554256 7.15e-07
13349 7 -3702.2826555038 2.50e-07
13350 8 -3702.2826555114 8.47e-08
13351 9 -3702.2826555123 3.26e-08
13352 10 -3702.2826555123 9.85e-09 Convergence criterion met
13353 ---------------------------------------
13354 SCF time: CPU 6803.80s wall 439.00s
13355 SCF energy = -3702.28265551
13356 Total energy = -3702.28265551
13357
13358 --------------------------------------------------------------
13359
13360 Orbital Energies (a.u.)
13361 --------------------------------------------------------------
13362
13363 Alpha MOs
13364 -- Occupied --
13365 -483.04379 -62.59315 -56.38219 -56.38167 -56.38164 -46.92084
13366 -19.30685 -19.29837 -19.24865 -10.35975 -10.35472 -10.34202
13367 -10.34150 -10.31487 -10.31162 -10.30791 -10.30075 -10.28854
13368 -10.28677 -10.28554 -10.27396 -10.27381 -10.27034 -10.27026
13369 -10.26933 -10.26808 -10.22726 -8.73440 -6.54959 -6.54786
13370 -6.54775 -3.18081 -2.65451 -2.65396 -2.65387 -2.65246
13371 -2.65245 -1.91264 -1.91220 -1.90967 -1.18620 -1.17655
13372 -1.13698 -0.94878 -0.91866 -0.89679 -0.87755 -0.87294
13373 -0.85636 -0.83478 -0.82962 -0.78520 -0.78209 -0.73036
13374 -0.72267 -0.72011 -0.71033 -0.70058 -0.69040 -0.67239
13375 -0.63313 -0.62681 -0.62079 -0.61856 -0.60679 -0.60527
13376 -0.56115 -0.55735 -0.55442 -0.54692 -0.54366 -0.53873
13377 -0.52469 -0.52124 -0.51895 -0.51312 -0.50611 -0.50166
13378 -0.48730 -0.48551 -0.46681 -0.46339 -0.45746 -0.45469
13379 -0.45143 -0.44686 -0.44265 -0.43891 -0.43627 -0.42059
13380 -0.41842 -0.41552 -0.39937 -0.39233 -0.38690 -0.37386
13381 -0.35174 -0.34558 -0.32755 -0.32145 -0.31973 -0.31921
13382 -0.23591
13383 -- Virtual --
13384 0.04698 0.07004 0.07338 0.10017 0.10450 0.11593
13385 0.11971 0.12582 0.13342 0.13630 0.13777 0.14229
13386 0.15070 0.15234 0.15250 0.15750 0.16002 0.16410
13387 0.16948 0.17274 0.17934 0.18034 0.18358 0.18802
13388 0.19044 0.19369 0.19649 0.19912 0.20228 0.20764
13389 0.20925 0.21338 0.21680 0.22454 0.22808 0.23177
13390 0.23512 0.24175 0.24314 0.25151 0.25296 0.26184
13391 0.26357 0.26625 0.27025 0.27215 0.27701 0.27983
13392 0.28360 0.28541 0.29130 0.29523 0.29879 0.30183
13393 0.31121 0.31323 0.32077 0.32372 0.32721 0.32916
13394 0.33743 0.33821 0.34372 0.34890 0.35389 0.35936
13395 0.36226 0.36616 0.37336 0.37867 0.38367 0.38638
13396 0.39053 0.39311 0.39649 0.40195 0.40893 0.41564
13397 0.41661 0.41759 0.42847 0.43373 0.43680 0.44016
13398 0.44162 0.44646 0.45138 0.45165 0.45695 0.46030
13399 0.46326 0.46705 0.46916 0.47331 0.47557 0.47727
13400 0.48155 0.48351 0.48652 0.48863 0.49124 0.49441
13401 0.49517 0.49871 0.50065 0.50521 0.50916 0.51084
13402 0.51247 0.51802 0.51942 0.52076 0.52363 0.52558
13403 0.52855 0.53479 0.53806 0.54285 0.54604 0.54708
13404 0.55266 0.55527 0.55781 0.55802 0.56108 0.56599
13405 0.57053 0.57507 0.57553 0.58101 0.58709 0.58944
13406 0.59290 0.59900 0.60371 0.60744 0.61087 0.61946
13407 0.62212 0.63265 0.63877 0.64722 0.64967 0.65491
13408 0.66308 0.67239 0.67388 0.67946 0.68925 0.69323
13409 0.69390 0.71281 0.72264 0.72369 0.73006 0.73626
13410 0.73819 0.74821 0.75298 0.75592 0.76305 0.76846
13411 0.77217 0.77877 0.78381 0.79173 0.79721 0.79972
13412 0.80456 0.81350 0.81883 0.82337 0.82571 0.83508
13413 0.84467 0.84960 0.85265 0.86326 0.86730 0.87824
13414 0.88204 0.88531 0.89100 0.89532 0.90407 0.90563
13415 0.91154 0.91928 0.92639 0.93051 0.93486 0.93950
13416 0.94506 0.94944 0.95542 0.95833 0.96430 0.96864
13417 0.97167 0.98058 0.98339 0.98958 0.99408 0.99953
13418 1.01058 1.01236 1.01974 1.02950 1.03540 1.04812
13419 1.05314 1.05646 1.06337 1.07812 1.08374 1.08964
13420 1.09508 1.10562 1.10684 1.11162 1.12077 1.12410
13421 1.14018 1.14519 1.14962 1.15548 1.15812 1.16895
13422 1.17132 1.17543 1.17648 1.18283 1.18745 1.19175
13423 1.20288 1.20833 1.22533 1.23036 1.23854 1.24219
13424 1.25212 1.25264 1.26228 1.27101 1.27365 1.27752
13425 1.28631 1.29219 1.30023 1.30704 1.30977 1.31405
13426 1.32288 1.33452 1.34802 1.34988 1.35573 1.36540
13427 1.37567 1.38044 1.38653 1.39310 1.39714 1.40887
13428 1.42579 1.43495 1.44677 1.46033 1.46585 1.47690
13429 1.49487 1.50707 1.52170 1.52458 1.53485 1.54419
13430 1.55392 1.55831 1.56242 1.57073 1.57635 1.58401
13431 1.58963 1.59917 1.60339 1.60673 1.61215 1.61983
13432 1.62056 1.62484 1.63001 1.63195 1.63713 1.64433
13433 1.64622 1.65107 1.66415 1.66562 1.66953 1.67359
13434 1.67844 1.68161 1.68617 1.68722 1.69478 1.69856
13435 1.69986 1.70833 1.71045 1.71703 1.72542 1.73408
13436 1.74253 1.74414 1.74643 1.75858 1.76233 1.76638
13437 1.76823 1.77350 1.78460 1.79451 1.79773 1.80145
13438 1.80718 1.80937 1.81094 1.81960 1.82499 1.82662
13439 1.83224 1.83442 1.84143 1.84660 1.85286 1.85787
13440 1.86532 1.87097 1.87463 1.87930 1.88625 1.88753
13441 1.89583 1.90416 1.91716 1.92429 1.93114 1.93607
13442 1.94359 1.94520 1.94985 1.95739 1.96942 1.97634
13443 1.98602 1.99063 2.00303 2.01947 2.02520 2.02919
13444 2.03940 2.04901 2.05367 2.06645 2.07464 2.08025
13445 2.08990 2.09023 2.10508 2.10741 2.11134 2.11964
13446 2.12634 2.13241 2.14244 2.14965 2.15626 2.15943
13447 2.17031 2.17149 2.17333 2.18492 2.19756 2.21305
13448 2.22636 2.22995 2.23304 2.24229 2.25173 2.25258
13449 2.26680 2.27120 2.27789 2.28647 2.30081 2.31258
13450 2.32104 2.32844 2.33381 2.34248 2.35238 2.36175
13451 2.36738 2.37404 2.37772 2.39551 2.40232 2.40739
13452 2.42040 2.42430 2.43009 2.43634 2.44700 2.46036
13453 2.46811 2.47780 2.48061 2.48926 2.49777 2.50333
13454 2.50908 2.50942 2.52301 2.53234 2.53576 2.54669
13455 2.55997 2.56152 2.57110 2.57742 2.58181 2.58577
13456 2.58710 2.59958 2.61142 2.61904 2.62405 2.62809
13457 2.63664 2.64137 2.64527 2.64963 2.65653 2.66480
13458 2.67658 2.68298 2.68520 2.69220 2.69783 2.70191
13459 2.70991 2.71489 2.71603 2.71971 2.72634 2.73633
13460 2.74015 2.74678 2.75223 2.75675 2.76507 2.77201
13461 2.77958 2.78653 2.79133 2.79510 2.79886 2.80512
13462 2.80882 2.81302 2.82247 2.82580 2.83295 2.83934
13463 2.84222 2.84820 2.85325 2.86250 2.86574 2.87014
13464 2.87802 2.88225 2.88684 2.89285 2.90008 2.90798
13465 2.91117 2.91646 2.92553 2.93731 2.94826 2.95409
13466 2.96324 2.96890 2.96990 2.97436 2.98180 2.99088
13467 2.99337 3.00428 3.02311 3.02872 3.03080 3.03962
13468 3.05181 3.06381 3.07022 3.08227 3.08940 3.10308
13469 3.10902 3.11367 3.12135 3.13256 3.13933 3.14577
13470 3.15119 3.16563 3.17022 3.17413 3.18429 3.19700
13471 3.19983 3.20599 3.21370 3.22574 3.23096 3.24291
13472 3.24826 3.24965 3.25115 3.25819 3.26193 3.26703
13473 3.27187 3.28198 3.29207 3.29769 3.29903 3.31017
13474 3.31412 3.31805 3.32664 3.32762 3.33548 3.34028
13475 3.34266 3.34707 3.34874 3.35631 3.36038 3.36382
13476 3.36783 3.37549 3.38769 3.39308 3.39806 3.40668
13477 3.41021 3.41512 3.42278 3.42919 3.43659 3.43866
13478 3.44172 3.44413 3.44776 3.45360 3.46885 3.47148
13479 3.48046 3.48490 3.49815 3.50332 3.51044 3.51381
13480 3.51938 3.52551 3.53044 3.54354 3.54999 3.55415
13481 3.56744 3.57247 3.58056 3.58224 3.58979 3.59790
13482 3.60168 3.60984 3.61849 3.62655 3.62855 3.63888
13483 3.64237 3.65225 3.65524 3.66872 3.67056 3.68523
13484 3.68744 3.69244 3.69587 3.69921 3.71535 3.72261
13485 3.72962 3.74413 3.75290 3.76457 3.78118 3.78620
13486 3.78751 3.79410 3.81522 3.82617 3.83315 3.83952
13487 3.84457 3.85945 3.86721 3.87662 3.89124 3.89423
13488 3.89801 3.91373 3.92442 3.93336 3.96165 3.98814
13489 4.00290 4.01062 4.01839 4.03114 4.04602 4.05591
13490 4.06897 4.07413 4.07881 4.08553 4.10157 4.10285
13491 4.11740 4.13499 4.14647 4.16074 4.17503 4.18167
13492 4.19872 4.20842 4.21418 4.24028 4.24355 4.25748
13493 4.25815 4.26531 4.27658 4.28176 4.28989 4.29998
13494 4.30998 4.31461 4.31805 4.32420 4.33209 4.33562
13495 4.34719 4.35697 4.36517 4.37973 4.39569 4.40280
13496 4.40778 4.41919 4.42563 4.43870 4.44715 4.45034
13497 4.45614 4.46095 4.47231 4.47945 4.53196 4.56299
13498 4.57439 4.58313 4.58548 4.61283 4.61291 4.64819
13499 4.66181 4.66355 4.68362 4.70369 4.72787 4.74688
13500 4.76684 4.77396 4.78958 4.79674 4.80892 4.81914
13501 4.83382 4.84141 4.87539 4.88759 4.89988 4.94676
13502 4.95812 4.98314 5.00502 5.01254 5.01767 5.03934
13503 5.05955 5.09678 5.10261 5.16043 5.20156 5.25323
13504 5.37324 5.41318 5.41596 5.44413 5.48250 5.50382
13505 5.52418 5.53841 5.54526 5.60194 5.66726 5.75164
13506 5.75981 5.82045 5.82484 5.84233 5.85888 5.91269
13507 5.92748 5.93709 6.11869 6.15663 6.16689 6.16941
13508 6.20696 6.27248 6.37815 6.43373 6.63601 6.66809
13509 6.68632 6.71055 6.72910 6.82802 6.85841 6.88744
13510 6.91246 6.93007 6.96080 7.00016 7.04628 7.18122
13511 7.25159 7.26814 7.27617 7.33119 7.38588 7.41382
13512 7.74063 22.35550 22.39846 22.44888 22.52971 22.56983
13513 22.57395 22.59995 22.64980 22.66849 22.68730 22.71731
13514 22.76091 22.77727 22.87277 22.98129 23.01342 23.21344
13515 23.49822 44.19908 44.28470 44.49573
13516 --------------------------------------------------------------
13517
13518 Ground-State Mulliken Net Atomic Charges
13519
13520 Atom Charge (a.u.)
13521 ----------------------------------------
13522 1 Br -0.583817
13523 2 Mg 0.804909
13524 3 O -0.379514
13525 4 C -0.058455
13526 5 H 0.167876
13527 6 H 0.107611
13528 7 C -0.047561
13529 8 H 0.121775
13530 9 H 0.142153
13531 10 C -0.178648
13532 11 H 0.121297
13533 12 H 0.128690
13534 13 C -0.199667
13535 14 H 0.125706
13536 15 H 0.112947
13537 16 O -0.399989
13538 17 C -0.045390
13539 18 H 0.161130
13540 19 H 0.098813
13541 20 C -0.068233
13542 21 H 0.172302
13543 22 H 0.104752
13544 23 C -0.188309
13545 24 H 0.108642
13546 25 H 0.118729
13547 26 C -0.165278
13548 27 H 0.135587
13549 28 H 0.110735
13550 29 C -0.725931
13551 30 H 0.144342
13552 31 C -0.002825
13553 32 H 0.152062
13554 33 C 0.125099
13555 34 H 0.153831
13556 35 C 0.101097
13557 36 C -0.296871
13558 37 H 0.110178
13559 38 C -0.087000
13560 39 H 0.113228
13561 40 C -0.140963
13562 41 H 0.110671
13563 42 C -0.108356
13564 43 H 0.107762
13565 44 C -0.230405
13566 45 H 0.159604
13567 46 O -0.385388
13568 47 C -0.195209
13569 48 H 0.113734
13570 49 H 0.125704
13571 50 H 0.126842
13572 ----------------------------------------
13573 Sum of atomic charges = 0.000000
13574
13575 -----------------------------------------------------------------
13576 Cartesian Multipole Moments
13577 -----------------------------------------------------------------
13578 Charge (ESU x 10^10)
13579 0.0000
13580 Dipole Moment (Debye)
13581 X -4.6851 Y 2.1450 Z 5.6237
13582 Tot 7.6274
13583 Quadrupole Moments (Debye-Ang)
13584 XX -134.2091 XY -15.4858 YY -152.3487
13585 XZ -6.3497 YZ -6.5706 ZZ -160.6807
13586 Octopole Moments (Debye-Ang^2)
13587 XXX -158.2669 XXY 6.5174 XYY -0.4846
13588 YYY -58.7961 XXZ 36.5872 XYZ 30.1161
13589 YYZ 32.6310 XZZ 23.4858 YZZ -15.5115
13590 ZZZ 66.7839
13591 Hexadecapole Moments (Debye-Ang^3)
13592 XXXX -8798.4196 XXXY -48.3994 XXYY -1921.6841
13593 XYYY 238.4539 YYYY -2356.0987 XXXZ -337.0813
13594 XXYZ -29.0328 XYYZ -153.4691 YYYZ -95.8875
13595 XXZZ -1916.9963 XYZZ 34.9028 YYZZ -719.2657
13596 XZZZ -480.7468 YZZZ -130.9571 ZZZZ -1869.0294
13597 -----------------------------------------------------------------
13598 Calculating analytic gradient of the SCF energy
13599 Gradient of SCF Energy
13600 1 2 3 4 5 6
13601 1 0.0001646 -0.0000648 -0.0001788 -0.0000252 0.0000187 0.0000233
13602 2 0.0002731 -0.0001832 -0.0001026 0.0001814 -0.0000024 -0.0000971
13603 3 -0.0001254 0.0017276 -0.0016803 0.0002394 0.0000129 -0.0000144
13604 7 8 9 10 11 12
13605 1 0.0002768 -0.0000516 -0.0000700 -0.0000000 -0.0000265 -0.0000071
13606 2 -0.0004304 0.0001044 0.0000788 0.0000013 0.0000159 0.0000152
13607 3 0.0004625 0.0000029 0.0000609 -0.0000552 0.0000139 0.0000155
13608 13 14 15 16 17 18
13609 1 -0.0000912 -0.0000078 0.0000192 0.0006479 -0.0002459 0.0001814
13610 2 0.0000559 -0.0000867 0.0000476 0.0001431 0.0000160 0.0001319
13611 3 0.0000559 -0.0000139 -0.0000065 -0.0003624 -0.0002733 -0.0000696
13612 19 20 21 22 23 24
13613 1 0.0001308 -0.0002573 -0.0001992 -0.0000771 0.0000755 0.0000132
13614 2 -0.0000151 -0.0002316 0.0001562 -0.0001594 0.0000056 -0.0001159
13615 3 -0.0000353 0.0003022 0.0000355 -0.0000341 0.0001881 0.0000851
13616 25 26 27 28 29 30
13617 1 -0.0003028 0.0002053 0.0000577 -0.0001635 -0.0005156 0.0002097
13618 2 -0.0001422 0.0001257 -0.0001703 0.0001696 -0.0000640 0.0000747
13619 3 0.0000781 -0.0000780 0.0000900 -0.0000041 0.0000770 -0.0002550
13620 31 32 33 34 35 36
13621 1 -0.0000633 0.0002084 -0.0000768 -0.0000382 0.0003798 -0.0000772
13622 2 -0.0004464 0.0000436 -0.0000266 0.0002769 0.0002281 -0.0000475
13623 3 -0.0004937 0.0000450 -0.0003029 0.0001215 -0.0000365 -0.0000276
13624 37 38 39 40 41 42
13625 1 0.0000257 -0.0001961 0.0000294 -0.0000493 0.0000482 0.0000798
13626 2 0.0000829 -0.0001259 0.0000491 0.0000548 0.0000527 -0.0000174
13627 3 -0.0000175 0.0000737 -0.0000197 0.0000924 0.0000069 -0.0000980
13628 43 44 45 46 47 48
13629 1 -0.0000087 -0.0000004 0.0000354 -0.0001310 0.0000925 0.0000308
13630 2 -0.0000584 0.0000355 0.0000891 -0.0000049 0.0000413 0.0000516
13631 3 0.0000267 0.0000190 -0.0001043 0.0003029 -0.0001157 -0.0000083
13632 49 50
13633 1 -0.0000206 -0.0000084
13634 2 -0.0001111 0.0000367
13635 3 0.0000000 0.0000960
13636 Max gradient component = 1.728E-03
13637 RMS gradient = 2.536E-04
13638 Gradient time: CPU 1822.27 s wall 116.88 s
13639
13640 Step 29 :
13641 Energy is -3702.2826555123
13642 Maximum Tolerance Converged?
13643 Gradient 1.24000908e-03 5.00000000e-05 false
13644 Displacement 9.13383300e-02 1.20000000e-03 false
13645 Energy change 3.00820056e-04 1.00000000e-06 false
13646
13647
13648 OPTIMIZATION CYCLE: 30
13649
13650 Scaling Magnitude of Eigenvalues
13651 Minimum: -25.00000000 Maximum: 25.00000000
13652 144 Hessian Eigenvalues to form next step
13653 0.00037320 0.00269383 0.00386057 0.00574961 0.00670113
13654 0.00707341 0.00815596 0.00930372 0.01060896 0.01194125
13655 0.01342820 0.01792363 0.01938283 0.01967548 0.02111583
13656 0.02142888 0.02223819 0.02242414 0.02290965 0.02308549
13657 0.02318120 0.02336927 0.02377873 0.02548298 0.02670362
13658 0.02720145 0.03041757 0.03255333 0.03423066 0.03610614
13659 0.03876686 0.04165336 0.04554837 0.04821843 0.05058992
13660 0.05087018 0.05186793 0.05311010 0.05318142 0.05432225
13661 0.05606291 0.05668336 0.05702914 0.05846482 0.05863221
13662 0.06196174 0.06239538 0.06322717 0.06378203 0.06440821
13663 0.06860522 0.06954487 0.07027201 0.07112406 0.07282437
13664 0.08765630 0.08824668 0.08914851 0.08941571 0.09064307
13665 0.09146692 0.09382170 0.09736238 0.09934661 0.10460086
13666 0.10637137 0.10947552 0.11404886 0.11473556 0.12028350
13667 0.12387005 0.12931527 0.13073690 0.14057372 0.15958852
13668 0.15993681 0.16005497 0.16013759 0.16108650 0.16321367
13669 0.16540781 0.17143846 0.17481138 0.18548960 0.18862374
13670 0.20305870 0.20963734 0.21220571 0.21996097 0.22056247
13671 0.23560604 0.25062784 0.27249628 0.27792238 0.27892111
13672 0.28121272 0.28323871 0.29338467 0.29856372 0.30086896
13673 0.31701824 0.32281867 0.32598945 0.32763848 0.33189325
13674 0.33350373 0.34214846 0.34317862 0.34386711 0.34456496
13675 0.34468825 0.34694858 0.34753974 0.34774353 0.34839383
13676 0.34939551 0.34947173 0.34970599 0.35001803 0.35037818
13677 0.35066447 0.35234072 0.35462760 0.35684667 0.35688593
13678 0.35701792 0.35849911 0.36448449 0.36641782 0.36877461
13679 0.37260128 0.37510885 0.38073445 0.39760835 0.41153181
13680 0.43049673 0.44236995 0.45013117 0.45811082 0.46656433
13681 0.49096017 0.51072577 0.52890129 0.60114331
13682
13683 Minimum Search taking a RFO step
13684 Searching for Lambda that minimizes along all modes
13685 Value of Lambda -0.00026624
13686 Norm of Stepsize 0.49975823
13687 RMS of Stepsize 0.04164652
13688
13689 Performing Iterative Coordinate Back-Transformation
13690
13691 Starting from Previous Position
13692
13693 iter: 0 rms: 1.1662033148e-01 maxdev: 3.9960726144e-01
13694 iter: 1 rms: 5.0502138396e-03 maxdev: 1.7394028104e-02
13695 iter: 2 rms: 9.0002099869e-06 maxdev: 4.1252511415e-05
13696 iter: 3 rms: 3.7383939706e-11 maxdev: 2.0110218391e-10 Success!
13697
13698 Finished Iterative Coordinate Back-Transformation
13699 ----------------------------------------------------------------
13700 Standard Nuclear Orientation (Angstroms)
13701 I Atom X Y Z
13702 ----------------------------------------------------------------
13703 1 Br -2.1306947313 -1.5129066233 -2.3196803658
13704 2 Mg -1.5751672483 0.1891761554 -0.6576939730
13705 3 O -3.3971087713 0.8326178974 0.0455658568
13706 4 C -4.5371694763 -0.0380945920 0.1874375915
13707 5 H -4.2992655904 -0.9733802912 -0.3173992678
13708 6 H -4.7038950337 -0.2202190768 1.2527198680
13709 7 C -3.8237524439 2.2005498037 -0.1303300703
13710 8 H -3.3511816144 2.8097999408 0.6393797892
13711 9 H -3.4727581060 2.5357586196 -1.1075618352
13712 10 C -5.6780488812 0.7338184942 -0.4415444827
13713 11 H -6.6508687073 0.4037440301 -0.0813329340
13714 12 H -5.6497268928 0.6169750780 -1.5261238909
13715 13 C -5.3442256929 2.1699477970 -0.0392916797
13716 14 H -5.8027684225 2.9145201424 -0.6873341057
13717 15 H -5.6707189324 2.3624821374 0.9841490964
13718 16 O -0.8925424747 -0.8280611760 0.9714357651
13719 17 C -0.3259883378 -0.0992657649 2.0838541528
13720 18 H -0.0832482747 0.9020978091 1.7303883170
13721 19 H -1.0789976701 -0.0433992277 2.8725343450
13722 20 C -0.3505940496 -2.1605766419 0.9665413046
13723 21 H -0.4497892518 -2.5465987837 -0.0460051343
13724 22 H -0.9421400174 -2.7793977413 1.6488676702
13725 23 C 0.9196684826 -0.8792705601 2.5174274260
13726 24 H 0.7735380121 -1.3161652901 3.5057276861
13727 25 H 1.7926196384 -0.2309505673 2.5531475266
13728 26 C 1.0703921539 -1.9745301590 1.4552032553
13729 27 H 1.7086105937 -1.6340712376 0.6402803183
13730 28 H 1.4897558033 -2.8946271592 1.8590034466
13731 29 C -0.3701745301 1.9231010025 -1.0912944363
13732 30 H -0.4459818436 2.7393357746 -0.3736286381
13733 31 C 0.9338913250 1.2827497625 -1.1304792527
13734 32 H 1.1276260643 0.6541666213 -1.9945999413
13735 33 C 1.8901357410 1.3069083087 -0.1819312627
13736 34 H -0.7052088826 2.2473526897 -2.0791695403
13737 35 C 3.1243831219 0.5124506556 -0.1635168736
13738 36 C 3.4811684432 -0.3576154615 -1.2040307999
13739 37 H 2.8509737592 -0.4454787510 -2.0790252342
13740 38 C 4.6289407326 -1.1230394616 -1.1370243992
13741 39 H 4.8727753557 -1.7861181721 -1.9581475574
13742 40 C 5.4669944530 -1.0507279636 -0.0308642816
13743 41 H 6.3648181695 -1.6531102605 0.0190208655
13744 42 C 5.1338335644 -0.1934762319 1.0033419653
13745 43 H 5.7737003678 -0.1202721185 1.8745737008
13746 44 C 3.9818922817 0.5763474858 0.9391603375
13747 45 H 3.7312025429 1.2334005994 1.7606206100
13748 46 O 1.6883027915 2.1095483003 0.9386407208
13749 47 C 2.1767013990 3.4249836530 0.7699428772
13750 48 H 1.9798614707 3.9646937006 1.6965424149
13751 49 H 3.2548432370 3.4227516919 0.5761944110
13752 50 H 1.6698324917 3.9273600394 -0.0596916250
13753 ----------------------------------------------------------------
13754 Molecular Point Group C1 NOp = 1
13755 Largest Abelian Subgroup C1 NOp = 1
13756 Nuclear Repulsion Energy = 2655.20625289 hartrees
13757 There are 103 alpha and 103 beta electrons
13758 Applying Cartesian multipole field
13759 Component Value
13760 --------- -----
13761 (2,0,0) 1.00000E-12
13762 (0,2,0) 2.00000E-11
13763 (0,0,2) -3.00000E-11
13764 Nucleus-field energy =-1.1625471260e-09 hartrees
13765 Requested basis set is def2-TZVP
13766 There are 367 shells and 893 basis functions
13767 A cutoff of 1.0D-12 yielded 44016 shell pairs
13768 There are 249830 function pairs ( 312693 Cartesian)
13769 Smallest overlap matrix eigenvalue = 7.23E-06
13770 Guess MOs from SCF MO coefficient file
13771
13772 -----------------------------------------------------------------------
13773 General SCF calculation program by
13774 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
13775 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
13776 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
13777 Bang C. Huynh
13778 -----------------------------------------------------------------------
13779 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
13780 Correlation: 1.0000 wB97X-D
13781 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
13782 Dispersion: Grimme D
13783 A restricted SCF calculation will be
13784 performed using DIIS
13785 SCF converges when DIIS error is below 1.0e-08
13786 ---------------------------------------
13787 Cycle Energy DIIS error
13788 ---------------------------------------
13789 1 -3702.2626240081 4.08e-04
13790 2 -3702.2816529200 6.65e-05
13791 3 -3702.2827859933 1.81e-05
13792 4 -3702.2828324016 1.63e-05
13793 5 -3702.2828538158 2.46e-06
13794 6 -3702.2828546367 9.71e-07
13795 7 -3702.2828547767 3.19e-07
13796 8 -3702.2828547886 1.09e-07
13797 9 -3702.2828547900 4.01e-08
13798 10 -3702.2828547901 1.24e-08
13799 11 -3702.2828547899 4.39e-09 Convergence criterion met
13800 ---------------------------------------
13801 SCF time: CPU 7402.41s wall 477.00s
13802 SCF energy = -3702.28285479
13803 Total energy = -3702.28285479
13804
13805 --------------------------------------------------------------
13806
13807 Orbital Energies (a.u.)
13808 --------------------------------------------------------------
13809
13810 Alpha MOs
13811 -- Occupied --
13812 -483.04336 -62.59271 -56.38175 -56.38124 -56.38119 -46.92009
13813 -19.30697 -19.29830 -19.24859 -10.35981 -10.35539 -10.34256
13814 -10.34214 -10.31482 -10.31171 -10.30802 -10.30053 -10.28960
13815 -10.28700 -10.28616 -10.27462 -10.27451 -10.27102 -10.27050
13816 -10.26993 -10.26861 -10.22676 -8.73396 -6.54914 -6.54742
13817 -6.54729 -3.18015 -2.65407 -2.65352 -2.65341 -2.65201
13818 -2.65201 -1.91202 -1.91155 -1.90899 -1.18628 -1.17636
13819 -1.13694 -0.94941 -0.91894 -0.89764 -0.87777 -0.87319
13820 -0.85712 -0.83536 -0.83016 -0.78487 -0.78156 -0.73058
13821 -0.72282 -0.72027 -0.71019 -0.70147 -0.69094 -0.67280
13822 -0.63350 -0.62711 -0.62102 -0.61870 -0.60709 -0.60613
13823 -0.56066 -0.55693 -0.55453 -0.54745 -0.54453 -0.53885
13824 -0.52479 -0.52177 -0.51933 -0.51318 -0.50747 -0.50203
13825 -0.48795 -0.48570 -0.46719 -0.46346 -0.45729 -0.45497
13826 -0.45234 -0.44748 -0.44295 -0.43957 -0.43688 -0.42112
13827 -0.41855 -0.41571 -0.39979 -0.39244 -0.38707 -0.37325
13828 -0.35155 -0.34573 -0.32760 -0.32110 -0.32045 -0.31892
13829 -0.23585
13830 -- Virtual --
13831 0.04672 0.06959 0.07353 0.10014 0.10363 0.11618
13832 0.11922 0.12619 0.13292 0.13608 0.13706 0.14221
13833 0.14988 0.15212 0.15288 0.15734 0.15947 0.16226
13834 0.16948 0.17388 0.17863 0.17994 0.18305 0.18870
13835 0.19099 0.19319 0.19634 0.19954 0.20199 0.20781
13836 0.20870 0.21380 0.21673 0.22552 0.22992 0.23003
13837 0.23484 0.24284 0.24308 0.25018 0.25446 0.26105
13838 0.26239 0.26632 0.26971 0.27229 0.27602 0.27914
13839 0.28269 0.28530 0.29118 0.29483 0.29762 0.30068
13840 0.30918 0.31345 0.31994 0.32226 0.32729 0.32830
13841 0.33611 0.33816 0.34421 0.35097 0.35559 0.35930
13842 0.36244 0.36501 0.37305 0.37974 0.38377 0.38605
13843 0.38948 0.39329 0.39811 0.40262 0.40996 0.41489
13844 0.41548 0.41848 0.42800 0.43267 0.43538 0.43903
13845 0.44342 0.44727 0.45061 0.45245 0.45797 0.45996
13846 0.46338 0.46687 0.46956 0.47371 0.47494 0.47642
13847 0.47974 0.48419 0.48599 0.48822 0.49145 0.49416
13848 0.49609 0.49828 0.50195 0.50512 0.50865 0.51046
13849 0.51311 0.51673 0.52020 0.52155 0.52496 0.52510
13850 0.52673 0.53518 0.53852 0.54154 0.54494 0.54749
13851 0.55137 0.55467 0.55667 0.55792 0.56063 0.56675
13852 0.56877 0.57399 0.57522 0.58039 0.58477 0.58763
13853 0.59244 0.59980 0.60260 0.60489 0.61123 0.62054
13854 0.62256 0.63397 0.63926 0.64770 0.64896 0.65150
13855 0.66612 0.67083 0.67134 0.67883 0.68765 0.69078
13856 0.69770 0.71470 0.72003 0.72810 0.73154 0.73706
13857 0.73949 0.74682 0.75349 0.75738 0.76447 0.76522
13858 0.77121 0.77956 0.78563 0.79320 0.79892 0.80015
13859 0.80733 0.81564 0.82011 0.82181 0.83036 0.83745
13860 0.84641 0.85027 0.85365 0.86125 0.87034 0.87637
13861 0.88136 0.88723 0.89003 0.89306 0.90244 0.90588
13862 0.91134 0.91734 0.92247 0.93010 0.93472 0.93774
13863 0.94597 0.94978 0.95571 0.95812 0.96227 0.97141
13864 0.97215 0.97947 0.98327 0.98910 0.99538 1.00204
13865 1.00861 1.01186 1.01916 1.02965 1.03501 1.04904
13866 1.05275 1.05687 1.06385 1.08133 1.08487 1.08917
13867 1.09504 1.10598 1.10892 1.11370 1.11867 1.12764
13868 1.13937 1.14554 1.15058 1.15567 1.15870 1.16741
13869 1.16901 1.17563 1.17865 1.18265 1.18704 1.19170
13870 1.20225 1.20786 1.22177 1.23307 1.23957 1.24274
13871 1.25305 1.25385 1.26169 1.27203 1.27387 1.28262
13872 1.29000 1.29318 1.29924 1.30284 1.30941 1.31592
13873 1.32420 1.33823 1.34602 1.34961 1.35302 1.36490
13874 1.37423 1.38252 1.38653 1.39308 1.39918 1.41081
13875 1.42820 1.43334 1.44585 1.46188 1.46750 1.47734
13876 1.49719 1.50802 1.52195 1.52646 1.53463 1.54264
13877 1.55403 1.55736 1.56198 1.57057 1.57678 1.58265
13878 1.58963 1.60034 1.60391 1.60579 1.61378 1.61901
13879 1.62125 1.62600 1.62862 1.63337 1.63871 1.64423
13880 1.64576 1.65363 1.66340 1.66537 1.67000 1.67116
13881 1.67953 1.68151 1.68603 1.68921 1.69412 1.70000
13882 1.70330 1.70671 1.71051 1.71724 1.72712 1.73382
13883 1.74152 1.74316 1.74500 1.75970 1.76078 1.76804
13884 1.76853 1.77441 1.78022 1.79300 1.79837 1.80095
13885 1.80460 1.80999 1.81082 1.82232 1.82386 1.82714
13886 1.83122 1.83494 1.83963 1.84721 1.85353 1.85957
13887 1.86688 1.87201 1.87546 1.87750 1.88547 1.88763
13888 1.89370 1.90348 1.92015 1.92529 1.93350 1.93719
13889 1.94348 1.94830 1.95205 1.95549 1.96900 1.97666
13890 1.98648 1.98943 2.00352 2.01797 2.02650 2.03174
13891 2.04178 2.04911 2.05412 2.06324 2.07821 2.08109
13892 2.09128 2.09232 2.10452 2.10904 2.11434 2.11975
13893 2.12448 2.13366 2.14445 2.15072 2.15723 2.16214
13894 2.16906 2.17550 2.17878 2.18640 2.19775 2.21269
13895 2.22637 2.23133 2.23361 2.24295 2.25258 2.25563
13896 2.26620 2.27253 2.27619 2.28575 2.29850 2.31211
13897 2.32070 2.32508 2.32912 2.33818 2.35299 2.36177
13898 2.36660 2.37664 2.38688 2.39673 2.40802 2.41215
13899 2.42006 2.42478 2.43283 2.43671 2.44584 2.46384
13900 2.46963 2.47722 2.48002 2.49047 2.49754 2.50024
13901 2.50784 2.51172 2.52610 2.53136 2.53534 2.54895
13902 2.55793 2.56237 2.57178 2.57613 2.58252 2.58640
13903 2.58952 2.60163 2.61052 2.61949 2.62386 2.62698
13904 2.63599 2.64038 2.64388 2.65134 2.65708 2.66607
13905 2.67369 2.68225 2.68545 2.69256 2.69680 2.70286
13906 2.70977 2.71142 2.71641 2.72200 2.72875 2.73683
13907 2.73969 2.74570 2.75267 2.75418 2.76552 2.77382
13908 2.77877 2.78408 2.79242 2.80022 2.80112 2.80459
13909 2.80822 2.81426 2.82235 2.82395 2.83299 2.83943
13910 2.84186 2.85057 2.85183 2.86192 2.86819 2.87259
13911 2.87897 2.88190 2.88640 2.89451 2.90024 2.90647
13912 2.91058 2.91695 2.92534 2.93925 2.94961 2.95568
13913 2.96205 2.96866 2.97101 2.97358 2.98194 2.99049
13914 2.99419 3.00353 3.01823 3.02869 3.03118 3.03693
13915 3.05176 3.06373 3.06700 3.08451 3.08793 3.10486
13916 3.11062 3.11631 3.12363 3.13212 3.13703 3.14601
13917 3.15596 3.16506 3.17357 3.17559 3.18499 3.19816
13918 3.19862 3.20805 3.21469 3.22658 3.22977 3.24186
13919 3.24648 3.24870 3.24995 3.25818 3.26370 3.26622
13920 3.26891 3.28313 3.29336 3.29621 3.30220 3.31066
13921 3.31370 3.31850 3.32874 3.32976 3.33733 3.33892
13922 3.34314 3.34490 3.34716 3.35711 3.36020 3.36377
13923 3.36813 3.37339 3.38847 3.39394 3.39663 3.40743
13924 3.41114 3.41539 3.42164 3.43086 3.43561 3.43704
13925 3.43843 3.44715 3.44801 3.45738 3.46748 3.47091
13926 3.48049 3.48632 3.49922 3.50333 3.50802 3.51104
13927 3.52067 3.52375 3.53115 3.54454 3.54880 3.55498
13928 3.56749 3.57243 3.58164 3.58556 3.59050 3.59794
13929 3.60124 3.60818 3.61866 3.62607 3.62793 3.63887
13930 3.64470 3.64973 3.65424 3.66877 3.66977 3.68564
13931 3.68811 3.69256 3.69527 3.70343 3.71215 3.72293
13932 3.73065 3.74554 3.75206 3.76701 3.78240 3.78512
13933 3.78860 3.79468 3.81522 3.82382 3.83266 3.83892
13934 3.84688 3.85873 3.86671 3.87616 3.89186 3.89541
13935 3.89934 3.91428 3.92486 3.93503 3.95811 3.99068
13936 4.00329 4.01154 4.01903 4.03340 4.04802 4.05835
13937 4.06953 4.07614 4.07857 4.08473 4.10033 4.10341
13938 4.11934 4.13439 4.14648 4.15937 4.17336 4.18024
13939 4.19550 4.20808 4.21425 4.23924 4.24580 4.25514
13940 4.25882 4.26326 4.27308 4.28420 4.29048 4.30211
13941 4.30947 4.31388 4.31787 4.32333 4.33309 4.33610
13942 4.34785 4.35675 4.36436 4.38146 4.39415 4.40054
13943 4.40620 4.41904 4.42647 4.44007 4.44709 4.45055
13944 4.45712 4.46301 4.47171 4.48096 4.53278 4.56211
13945 4.57546 4.58243 4.58602 4.61199 4.61353 4.64934
13946 4.66116 4.66820 4.68232 4.70311 4.73288 4.74728
13947 4.76628 4.77586 4.79281 4.79695 4.81059 4.81937
13948 4.83269 4.84291 4.87486 4.88765 4.89799 4.94812
13949 4.96053 4.98156 5.00433 5.00643 5.01766 5.03679
13950 5.05925 5.08735 5.10021 5.16230 5.20097 5.25425
13951 5.37365 5.41290 5.41536 5.44546 5.48001 5.50656
13952 5.52020 5.53624 5.54803 5.59991 5.66648 5.74710
13953 5.75224 5.82010 5.82594 5.84337 5.85610 5.90952
13954 5.92553 5.94744 6.11845 6.15328 6.16675 6.16957
13955 6.20316 6.27326 6.37925 6.43262 6.63927 6.66835
13956 6.68746 6.71152 6.72820 6.83198 6.85755 6.88591
13957 6.91278 6.93129 6.96039 7.00645 7.04690 7.18383
13958 7.25211 7.26544 7.27826 7.33691 7.38777 7.41058
13959 7.74670 22.36010 22.40093 22.45170 22.52824 22.57068
13960 22.57437 22.60055 22.64650 22.66537 22.68744 22.71901
13961 22.76103 22.77807 22.87061 22.98111 23.01517 23.21660
13962 23.49806 44.20145 44.28715 44.49821
13963 --------------------------------------------------------------
13964
13965 Ground-State Mulliken Net Atomic Charges
13966
13967 Atom Charge (a.u.)
13968 ----------------------------------------
13969 1 Br -0.581402
13970 2 Mg 0.797815
13971 3 O -0.378426
13972 4 C -0.060907
13973 5 H 0.167768
13974 6 H 0.107723
13975 7 C -0.050164
13976 8 H 0.123636
13977 9 H 0.141876
13978 10 C -0.177947
13979 11 H 0.121503
13980 12 H 0.129970
13981 13 C -0.198937
13982 14 H 0.125863
13983 15 H 0.112557
13984 16 O -0.399348
13985 17 C -0.041705
13986 18 H 0.161955
13987 19 H 0.099313
13988 20 C -0.069861
13989 21 H 0.171051
13990 22 H 0.105747
13991 23 C -0.196183
13992 24 H 0.109291
13993 25 H 0.118709
13994 26 C -0.159044
13995 27 H 0.134633
13996 28 H 0.110750
13997 29 C -0.718693
13998 30 H 0.143207
13999 31 C -0.007545
14000 32 H 0.151930
14001 33 C 0.137190
14002 34 H 0.155341
14003 35 C 0.083133
14004 36 C -0.287156
14005 37 H 0.106383
14006 38 C -0.089415
14007 39 H 0.113159
14008 40 C -0.139425
14009 41 H 0.110895
14010 42 C -0.109209
14011 43 H 0.107898
14012 44 C -0.228875
14013 45 H 0.160224
14014 46 O -0.385912
14015 47 C -0.195461
14016 48 H 0.113429
14017 49 H 0.125940
14018 50 H 0.126728
14019 ----------------------------------------
14020 Sum of atomic charges = 0.000000
14021
14022 -----------------------------------------------------------------
14023 Cartesian Multipole Moments
14024 -----------------------------------------------------------------
14025 Charge (ESU x 10^10)
14026 0.0000
14027 Dipole Moment (Debye)
14028 X -4.4251 Y 2.1202 Z 5.7422
14029 Tot 7.5531
14030 Quadrupole Moments (Debye-Ang)
14031 XX -135.2256 XY -16.2406 YY -152.2231
14032 XZ -7.7298 YZ -6.7092 ZZ -161.1017
14033 Octopole Moments (Debye-Ang^2)
14034 XXX -148.6505 XXY 7.5904 XYY 1.4039
14035 YYY -59.6425 XXZ 42.1131 XYZ 30.7401
14036 YYZ 33.5857 XZZ 29.5320 YZZ -15.1850
14037 ZZZ 71.7248
14038 Hexadecapole Moments (Debye-Ang^3)
14039 XXXX -8845.5343 XXXY -66.2645 XXYY -1925.2264
14040 XYYY 238.8946 YYYY -2340.3799 XXXZ -376.0474
14041 XXYZ -36.9704 XYYZ -157.4171 YYYZ -92.6246
14042 XXZZ -1919.9984 XYZZ 32.6632 YYZZ -721.7646
14043 XZZZ -498.4915 YZZZ -128.5908 ZZZZ -1884.4337
14044 -----------------------------------------------------------------
14045 Calculating analytic gradient of the SCF energy
14046 Gradient of SCF Energy
14047 1 2 3 4 5 6
14048 1 0.0002353 -0.0005225 0.0004767 -0.0002456 0.0000231 0.0000121
14049 2 0.0003045 -0.0004224 0.0002176 -0.0000543 0.0000102 -0.0000177
14050 3 -0.0002705 0.0021496 -0.0020143 0.0003256 -0.0000079 -0.0000102
14051 7 8 9 10 11 12
14052 1 0.0000825 -0.0000081 -0.0000236 0.0000825 -0.0000075 -0.0000104
14053 2 -0.0003442 0.0000669 0.0000533 -0.0000502 0.0000013 -0.0000093
14054 3 0.0004937 -0.0000339 0.0000570 0.0000349 -0.0000090 0.0000015
14055 13 14 15 16 17 18
14056 1 -0.0000723 -0.0000015 -0.0000104 0.0004017 -0.0004079 0.0002397
14057 2 0.0000763 -0.0000346 0.0000254 0.0001448 0.0002569 -0.0001393
14058 3 0.0001097 -0.0000057 -0.0000193 -0.0007402 0.0000129 -0.0000205
14059 19 20 21 22 23 24
14060 1 0.0000212 0.0001210 -0.0002076 0.0000218 -0.0002841 -0.0000127
14061 2 0.0000273 -0.0001037 0.0001099 -0.0000694 -0.0001316 -0.0000723
14062 3 0.0000216 0.0004300 -0.0000641 -0.0000537 0.0001509 -0.0000285
14063 25 26 27 28 29 30
14064 1 -0.0000721 0.0004604 -0.0000029 -0.0000839 -0.0001100 0.0001476
14065 2 0.0000596 0.0001062 -0.0001749 0.0000025 -0.0001255 0.0003078
14066 3 -0.0001205 -0.0001964 0.0001671 0.0000570 0.0004349 -0.0003205
14067 31 32 33 34 35 36
14068 1 -0.0006735 0.0002436 0.0005458 -0.0000978 -0.0001004 0.0002666
14069 2 -0.0006257 0.0002315 -0.0002832 0.0003354 0.0003266 -0.0002824
14070 3 -0.0003887 0.0000477 -0.0003229 0.0001355 0.0002184 -0.0000917
14071 37 38 39 40 41 42
14072 1 0.0000968 -0.0002390 0.0000097 0.0000405 -0.0000122 0.0000792
14073 2 -0.0000794 0.0001397 -0.0000195 -0.0000199 0.0000026 -0.0000618
14074 3 0.0000795 -0.0002107 0.0000123 0.0001483 0.0000197 -0.0001753
14075 43 44 45 46 47 48
14076 1 -0.0000307 -0.0001210 0.0000707 -0.0005031 0.0001030 -0.0000029
14077 2 -0.0000180 0.0000964 -0.0000379 0.0003287 0.0001215 -0.0000736
14078 3 0.0000224 0.0000826 -0.0000754 0.0001851 -0.0002677 0.0000115
14079 49 50
14080 1 0.0000509 0.0000311
14081 2 -0.0000978 -0.0000041
14082 3 -0.0000391 0.0000774
14083 Max gradient component = 2.150E-03
14084 RMS gradient = 3.192E-04
14085 Gradient time: CPU 1831.55 s wall 117.55 s
14086
14087 Step 30 :
14088 Energy is -3702.2828547899
14089 Maximum Tolerance Converged?
14090 Gradient 7.68237731e-04 5.00000000e-05 false
14091 Displacement 1.39559250e-01 1.20000000e-03 false
14092 Energy change 1.99277587e-04 1.00000000e-06 false
14093
14094
14095 OPTIMIZATION CYCLE: 31
14096
14097 Scaling Magnitude of Eigenvalues
14098 Minimum: -25.00000000 Maximum: 25.00000000
14099 144 Hessian Eigenvalues to form next step
14100 0.00034101 0.00209402 0.00390004 0.00592892 0.00668247
14101 0.00734614 0.00838920 0.00896762 0.01046933 0.01167150
14102 0.01223169 0.01784613 0.01941675 0.01967955 0.02089908
14103 0.02142863 0.02240223 0.02242882 0.02289428 0.02309039
14104 0.02319279 0.02341952 0.02350943 0.02546359 0.02665738
14105 0.02720251 0.03014289 0.03240539 0.03387807 0.03610556
14106 0.03838035 0.04175650 0.04545268 0.04822231 0.05057461
14107 0.05085555 0.05185670 0.05309780 0.05330688 0.05471487
14108 0.05585440 0.05673090 0.05684824 0.05845758 0.05863430
14109 0.06193590 0.06241898 0.06331166 0.06381001 0.06451131
14110 0.06861733 0.06954453 0.07026932 0.07106535 0.07251415
14111 0.08764262 0.08824493 0.08878166 0.08943194 0.09059917
14112 0.09146124 0.09395514 0.09714812 0.09944569 0.10456571
14113 0.10629090 0.10947671 0.11403884 0.11444945 0.12037011
14114 0.12396930 0.13041556 0.13244927 0.14044226 0.15958416
14115 0.15991428 0.16005345 0.16018046 0.16105834 0.16296134
14116 0.16516501 0.17090099 0.17532842 0.18398410 0.18928079
14117 0.20305666 0.21090234 0.21210817 0.22011465 0.22092596
14118 0.23583204 0.25059812 0.27249776 0.27754537 0.27877147
14119 0.28119735 0.28323920 0.29191533 0.29874345 0.30082544
14120 0.31760979 0.32282468 0.32601299 0.32765880 0.33195087
14121 0.33346548 0.34218485 0.34318336 0.34386628 0.34468131
14122 0.34514888 0.34694980 0.34753892 0.34777561 0.34839481
14123 0.34937678 0.34946232 0.34971331 0.35001406 0.35037838
14124 0.35066284 0.35250579 0.35498689 0.35684746 0.35688994
14125 0.35701927 0.35841335 0.36448580 0.36668438 0.36893832
14126 0.37260780 0.37506755 0.38135394 0.39674127 0.41153177
14127 0.42792135 0.44269571 0.45456406 0.45818342 0.46676975
14128 0.49553955 0.51156494 0.52892891 0.60485873
14129
14130 Minimum Search taking a RFO step
14131 Searching for Lambda that minimizes along all modes
14132 Value of Lambda -0.00027451
14133 Norm of Stepsize 0.47955195
14134 RMS of Stepsize 0.03996266
14135
14136 Performing Iterative Coordinate Back-Transformation
14137
14138 Starting from Previous Position
14139
14140 iter: 0 rms: 9.8004154232e-02 maxdev: 3.1177606045e-01
14141 iter: 1 rms: 4.3180225446e-03 maxdev: 1.5605983158e-02
14142 iter: 2 rms: 7.8688775409e-06 maxdev: 3.3545040326e-05
14143 iter: 3 rms: 3.2089806567e-11 maxdev: 1.6302781123e-10 Success!
14144
14145 Finished Iterative Coordinate Back-Transformation
14146 ----------------------------------------------------------------
14147 Standard Nuclear Orientation (Angstroms)
14148 I Atom X Y Z
14149 ----------------------------------------------------------------
14150 1 Br -2.2583074938 -1.5023727780 -2.3504119993
14151 2 Mg -1.5952561646 0.1819780690 -0.7116448032
14152 3 O -3.3591348994 0.8670712046 0.0838772394
14153 4 C -4.4890118646 -0.0034301008 0.2985124001
14154 5 H -4.2633672363 -0.9581913639 -0.1747289336
14155 6 H -4.6184004240 -0.1410806062 1.3754067385
14156 7 C -3.8027184178 2.2195924588 -0.1611378260
14157 8 H -3.2984466369 2.8770497240 0.5458047549
14158 9 H -3.4986795295 2.4916549780 -1.1735293953
14159 10 C -5.6565363455 0.7330251608 -0.3243452294
14160 11 H -6.6137440833 0.4156611948 0.0856084234
14161 12 H -5.6656589653 0.5654920463 -1.4026328412
14162 13 C -5.3165627216 2.1876224865 -0.0029213776
14163 14 H -5.8069816227 2.8996724290 -0.6641725973
14164 15 H -5.5997613440 2.4254541932 1.0239753504
14165 16 O -0.9022708610 -0.8544399288 0.9003889838
14166 17 C -0.3657894998 -0.1266416939 2.0295357751
14167 18 H -0.1281483791 0.8804817038 1.6883828336
14168 19 H -1.1365101004 -0.0847502617 2.8017833196
14169 20 C -0.3184143079 -2.1683843241 0.8664201073
14170 21 H -0.3737125246 -2.5226274445 -0.1609889125
14171 22 H -0.9113575964 -2.8292432788 1.5062109416
14172 23 C 0.8780350386 -0.8935234121 2.4838339092
14173 24 H 0.7116350612 -1.3537523766 3.4581047534
14174 25 H 1.7373965395 -0.2306133216 2.5595213928
14175 26 C 1.0826299730 -1.9618372569 1.4031478906
14176 27 H 1.7405464198 -1.5913637412 0.6174217386
14177 28 H 1.5065836559 -2.8824096013 1.8015754890
14178 29 C -0.3628197649 1.8921775420 -1.1634561772
14179 30 H -0.4558565820 2.7291013126 -0.4719317944
14180 31 C 0.9434722708 1.2572535402 -1.1620564040
14181 32 H 1.1562666582 0.6115579443 -2.0093608094
14182 33 C 1.8815261062 1.3012885962 -0.1963526302
14183 34 H -0.6808648584 2.1843095657 -2.1670578408
14184 35 C 3.1187623477 0.5131892177 -0.1466981072
14185 36 C 3.5172672556 -0.3377902259 -1.1874104576
14186 37 H 2.9227856032 -0.4083027727 -2.0888206150
14187 38 C 4.6639161458 -1.1021174535 -1.0892897537
14188 39 H 4.9403167019 -1.7513720613 -1.9111616321
14189 40 C 5.4613860735 -1.0435749781 0.0473494246
14190 41 H 6.3584534931 -1.6446502964 0.1206639076
14191 42 C 5.0903264619 -0.1993936112 1.0796094183
14192 43 H 5.7001072754 -0.1335308565 1.9727254774
14193 44 C 3.9388203438 0.5678747407 0.9846901572
14194 45 H 3.6583742611 1.2160964457 1.8037642627
14195 46 O 1.6517354134 2.1106054957 0.9134021371
14196 47 C 2.1484035650 3.4234497369 0.7531402659
14197 48 H 1.9321924979 3.9651780504 1.6742032826
14198 49 H 3.2306720918 3.4180271150 0.5835259062
14199 50 H 1.6611470884 3.9258136718 -0.0884764069
14200 ----------------------------------------------------------------
14201 Molecular Point Group C1 NOp = 1
14202 Largest Abelian Subgroup C1 NOp = 1
14203 Nuclear Repulsion Energy = 2655.86064185 hartrees
14204 There are 103 alpha and 103 beta electrons
14205 Applying Cartesian multipole field
14206 Component Value
14207 --------- -----
14208 (2,0,0) 1.00000E-12
14209 (0,2,0) 2.00000E-11
14210 (0,0,2) -3.00000E-11
14211 Nucleus-field energy =-1.3705765223e-09 hartrees
14212 Requested basis set is def2-TZVP
14213 There are 367 shells and 893 basis functions
14214 A cutoff of 1.0D-12 yielded 44149 shell pairs
14215 There are 250729 function pairs ( 313846 Cartesian)
14216 Smallest overlap matrix eigenvalue = 7.15E-06
14217 Guess MOs from SCF MO coefficient file
14218
14219 -----------------------------------------------------------------------
14220 General SCF calculation program by
14221 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
14222 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
14223 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
14224 Bang C. Huynh
14225 -----------------------------------------------------------------------
14226 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
14227 Correlation: 1.0000 wB97X-D
14228 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
14229 Dispersion: Grimme D
14230 A restricted SCF calculation will be
14231 performed using DIIS
14232 SCF converges when DIIS error is below 1.0e-08
14233 ---------------------------------------
14234 Cycle Energy DIIS error
14235 ---------------------------------------
14236 1 -3702.2715337660 3.19e-04
14237 2 -3702.2823860137 5.03e-05
14238 3 -3702.2829955514 1.67e-05
14239 4 -3702.2830235989 1.35e-05
14240 5 -3702.2830383026 2.06e-06
14241 6 -3702.2830388343 6.83e-07
14242 7 -3702.2830389112 2.83e-07
14243 8 -3702.2830389207 8.12e-08
14244 9 -3702.2830389215 3.18e-08
14245 10 -3702.2830389215 1.15e-08
14246 11 -3702.2830389214 4.44e-09 Convergence criterion met
14247 ---------------------------------------
14248 SCF time: CPU 7391.09s wall 476.00s
14249 SCF energy = -3702.28303892
14250 Total energy = -3702.28303892
14251
14252 --------------------------------------------------------------
14253
14254 Orbital Energies (a.u.)
14255 --------------------------------------------------------------
14256
14257 Alpha MOs
14258 -- Occupied --
14259 -483.04362 -62.59296 -56.38200 -56.38149 -56.38144 -46.91981
14260 -19.30695 -19.29795 -19.24889 -10.35983 -10.35553 -10.34280
14261 -10.34241 -10.31513 -10.31163 -10.30786 -10.30059 -10.28994
14262 -10.28698 -10.28663 -10.27531 -10.27526 -10.27170 -10.27095
14263 -10.27057 -10.26917 -10.22688 -8.73420 -6.54940 -6.54767
14264 -6.54752 -3.17993 -2.65432 -2.65377 -2.65365 -2.65225
14265 -2.65224 -1.91186 -1.91133 -1.90874 -1.18615 -1.17586
14266 -1.13734 -0.95008 -0.91909 -0.89790 -0.87832 -0.87319
14267 -0.85767 -0.83591 -0.83069 -0.78516 -0.78175 -0.73103
14268 -0.72275 -0.72022 -0.70984 -0.70199 -0.69157 -0.67329
14269 -0.63375 -0.62717 -0.62143 -0.61857 -0.60758 -0.60631
14270 -0.55991 -0.55629 -0.55465 -0.54798 -0.54528 -0.53928
14271 -0.52474 -0.52211 -0.51978 -0.51367 -0.50877 -0.50262
14272 -0.48859 -0.48554 -0.46733 -0.46293 -0.45738 -0.45495
14273 -0.45317 -0.44782 -0.44304 -0.43992 -0.43744 -0.42134
14274 -0.41869 -0.41606 -0.40042 -0.39259 -0.38713 -0.37297
14275 -0.35190 -0.34601 -0.32791 -0.32141 -0.32112 -0.31918
14276 -0.23610
14277 -- Virtual --
14278 0.04645 0.06896 0.07393 0.10019 0.10258 0.11615
14279 0.11886 0.12654 0.13264 0.13582 0.13647 0.14239
14280 0.14900 0.15178 0.15320 0.15728 0.15922 0.16137
14281 0.16976 0.17456 0.17793 0.17981 0.18275 0.18845
14282 0.19154 0.19312 0.19641 0.19954 0.20190 0.20792
14283 0.20856 0.21400 0.21670 0.22565 0.22829 0.23128
14284 0.23501 0.24309 0.24422 0.24904 0.25587 0.25978
14285 0.26227 0.26624 0.26949 0.27314 0.27459 0.27950
14286 0.28230 0.28507 0.29159 0.29449 0.29688 0.30047
14287 0.30734 0.31329 0.31956 0.32116 0.32680 0.32864
14288 0.33452 0.33789 0.34540 0.35237 0.35634 0.35852
14289 0.36285 0.36484 0.37296 0.37887 0.38378 0.38583
14290 0.38955 0.39399 0.39857 0.40415 0.41050 0.41301
14291 0.41493 0.41966 0.42785 0.43173 0.43447 0.43893
14292 0.44443 0.44627 0.45055 0.45317 0.45780 0.45981
14293 0.46305 0.46708 0.46919 0.47431 0.47536 0.47630
14294 0.47855 0.48438 0.48565 0.48855 0.49141 0.49436
14295 0.49662 0.49815 0.50356 0.50493 0.50849 0.50940
14296 0.51421 0.51630 0.52012 0.52275 0.52517 0.52585
14297 0.52773 0.53562 0.53753 0.54094 0.54472 0.54768
14298 0.54993 0.55191 0.55760 0.55775 0.56201 0.56738
14299 0.56882 0.57390 0.57619 0.57863 0.58332 0.58664
14300 0.59274 0.60026 0.60063 0.60515 0.61278 0.62039
14301 0.62258 0.63548 0.64085 0.64715 0.64843 0.65038
14302 0.66508 0.66900 0.67240 0.67928 0.68572 0.69057
14303 0.69964 0.71165 0.72082 0.72790 0.73428 0.73744
14304 0.73826 0.74502 0.75402 0.75676 0.76456 0.76584
14305 0.77260 0.78238 0.78741 0.79452 0.80069 0.80204
14306 0.80875 0.81316 0.81894 0.82273 0.83459 0.83896
14307 0.84652 0.84867 0.85752 0.86018 0.87207 0.87787
14308 0.88135 0.88747 0.88963 0.89154 0.90112 0.90408
14309 0.91191 0.91596 0.92144 0.93137 0.93373 0.93907
14310 0.94566 0.95021 0.95515 0.95776 0.96165 0.97212
14311 0.97358 0.97931 0.98300 0.98877 0.99600 1.00562
14312 1.00817 1.01073 1.01922 1.02938 1.03400 1.04893
14313 1.05280 1.05951 1.06421 1.08348 1.08570 1.08880
14314 1.09461 1.10526 1.11025 1.11648 1.11711 1.13072
14315 1.13870 1.14465 1.15110 1.15695 1.15925 1.16576
14316 1.16728 1.17629 1.18079 1.18220 1.18746 1.19408
14317 1.20208 1.20823 1.21944 1.23371 1.24186 1.24426
14318 1.25253 1.25400 1.26140 1.27128 1.27397 1.28818
14319 1.29193 1.29338 1.29785 1.30251 1.30826 1.31782
14320 1.32491 1.34092 1.34486 1.35013 1.35166 1.36367
14321 1.37368 1.38224 1.38830 1.39589 1.40106 1.41055
14322 1.42948 1.43149 1.44210 1.46173 1.46837 1.47729
14323 1.49876 1.50772 1.52199 1.52825 1.53382 1.54299
14324 1.55292 1.55743 1.56116 1.57036 1.57722 1.58231
14325 1.58930 1.59858 1.60406 1.60684 1.61512 1.61715
14326 1.62342 1.62807 1.63039 1.63431 1.63908 1.64428
14327 1.64674 1.65537 1.66148 1.66517 1.66986 1.67103
14328 1.68025 1.68236 1.68579 1.68969 1.69333 1.70124
14329 1.70549 1.70647 1.71116 1.71858 1.72705 1.73337
14330 1.74108 1.74243 1.74575 1.75860 1.76278 1.76716
14331 1.76913 1.77663 1.77668 1.79127 1.79738 1.80201
14332 1.80466 1.80893 1.81147 1.82066 1.82693 1.82777
14333 1.83147 1.83669 1.83898 1.84806 1.85281 1.86150
14334 1.86671 1.87023 1.87645 1.88245 1.88477 1.88812
14335 1.89408 1.90521 1.92257 1.92672 1.93539 1.93841
14336 1.94388 1.94942 1.95220 1.95674 1.96904 1.97522
14337 1.98642 1.98995 2.00342 2.01620 2.02823 2.03307
14338 2.04320 2.04738 2.05576 2.06194 2.08147 2.08191
14339 2.09131 2.09478 2.10531 2.11214 2.11714 2.12002
14340 2.12539 2.13550 2.14519 2.15367 2.15837 2.16381
14341 2.16875 2.17625 2.18228 2.18947 2.19966 2.21424
14342 2.22709 2.23199 2.23328 2.24400 2.25272 2.25978
14343 2.26674 2.27261 2.27728 2.28528 2.29722 2.31174
14344 2.32020 2.32189 2.32417 2.33301 2.35285 2.36320
14345 2.36482 2.38021 2.39075 2.39790 2.41188 2.41512
14346 2.42014 2.42464 2.43311 2.43855 2.44646 2.46739
14347 2.47042 2.47728 2.47988 2.49175 2.49598 2.49925
14348 2.50829 2.51212 2.52806 2.53108 2.53596 2.55124
14349 2.55738 2.56164 2.57113 2.57439 2.58288 2.58655
14350 2.59266 2.60284 2.61102 2.61977 2.62421 2.62490
14351 2.63657 2.64080 2.64390 2.65358 2.65756 2.66669
14352 2.67186 2.68216 2.68620 2.69260 2.69655 2.70395
14353 2.70878 2.71163 2.71757 2.72560 2.73077 2.73536
14354 2.74008 2.74494 2.75289 2.75303 2.76599 2.77588
14355 2.77867 2.78160 2.79258 2.80277 2.80366 2.80510
14356 2.80836 2.81591 2.82142 2.82410 2.83309 2.83849
14357 2.84251 2.85017 2.85353 2.86214 2.86837 2.87341
14358 2.87927 2.88315 2.88722 2.89614 2.90248 2.90439
14359 2.91206 2.92038 2.92582 2.93920 2.95051 2.95510
14360 2.96177 2.96759 2.97043 2.97683 2.98305 2.99002
14361 2.99442 3.00235 3.01704 3.02830 3.03237 3.03699
14362 3.05194 3.06092 3.06864 3.08194 3.08939 3.10670
14363 3.11221 3.11885 3.12692 3.13208 3.13540 3.14644
14364 3.15877 3.16437 3.17499 3.17692 3.18549 3.19803
14365 3.19895 3.21069 3.21531 3.22752 3.22913 3.24182
14366 3.24478 3.24801 3.25026 3.25866 3.26454 3.26589
14367 3.26900 3.28400 3.29325 3.29506 3.30441 3.31151
14368 3.31318 3.31802 3.32957 3.33144 3.33619 3.33902
14369 3.34352 3.34520 3.34632 3.35866 3.36003 3.36559
14370 3.36913 3.37276 3.38918 3.39357 3.39835 3.40704
14371 3.41180 3.41487 3.42085 3.43010 3.43434 3.43677
14372 3.43805 3.44831 3.45039 3.45789 3.46667 3.47216
14373 3.48089 3.48679 3.50075 3.50295 3.50722 3.50972
14374 3.52133 3.52245 3.53006 3.54464 3.54791 3.55609
14375 3.56689 3.57113 3.58293 3.58725 3.59084 3.59770
14376 3.60229 3.61036 3.62013 3.62659 3.62852 3.63797
14377 3.64713 3.64821 3.65433 3.66729 3.67010 3.68469
14378 3.68879 3.69275 3.69608 3.70776 3.71084 3.72261
14379 3.73049 3.74638 3.75152 3.76849 3.78376 3.78466
14380 3.78770 3.79612 3.81532 3.82176 3.83270 3.83947
14381 3.84978 3.85752 3.86568 3.87590 3.89261 3.89706
14382 3.90187 3.91540 3.92613 3.93624 3.95724 3.99140
14383 4.00294 4.01326 4.02030 4.03579 4.04938 4.06023
14384 4.07037 4.07682 4.07706 4.08539 4.09881 4.10428
14385 4.12058 4.13396 4.14685 4.15856 4.17219 4.17927
14386 4.19557 4.20862 4.21727 4.23760 4.24664 4.25125
14387 4.25903 4.26087 4.27313 4.28557 4.29098 4.30328
14388 4.30887 4.31342 4.31843 4.32312 4.33345 4.33562
14389 4.34881 4.35817 4.36347 4.38368 4.39272 4.39859
14390 4.40547 4.41960 4.42825 4.44148 4.44746 4.44846
14391 4.45761 4.46326 4.47162 4.48232 4.53219 4.56102
14392 4.57649 4.58120 4.58412 4.61127 4.61483 4.64823
14393 4.66125 4.67308 4.68217 4.70296 4.73535 4.74627
14394 4.76636 4.77718 4.79632 4.79796 4.80968 4.82156
14395 4.83213 4.84422 4.87708 4.88960 4.89727 4.94977
14396 4.96168 4.98046 5.00255 5.00393 5.01718 5.03497
14397 5.05841 5.08268 5.09841 5.16463 5.20060 5.25402
14398 5.37279 5.41273 5.41497 5.44883 5.47694 5.50717
14399 5.51859 5.52938 5.54841 5.59793 5.66450 5.73607
14400 5.75014 5.81972 5.82685 5.84419 5.85649 5.90640
14401 5.92565 5.95440 6.11844 6.15217 6.16736 6.17148
14402 6.20089 6.27460 6.38030 6.43401 6.64376 6.66669
14403 6.68621 6.71131 6.72607 6.83943 6.85664 6.88947
14404 6.91470 6.93383 6.95854 7.01360 7.04306 7.18443
14405 7.25226 7.26225 7.28304 7.34355 7.38683 7.40978
14406 7.75145 22.36390 22.40332 22.45410 22.52730 22.57072
14407 22.57312 22.60218 22.64820 22.66312 22.68875 22.72142
14408 22.76135 22.77792 22.87011 22.98047 23.01668 23.21886
14409 23.49794 44.20344 44.29037 44.49832
14410 --------------------------------------------------------------
14411
14412 Ground-State Mulliken Net Atomic Charges
14413
14414 Atom Charge (a.u.)
14415 ----------------------------------------
14416 1 Br -0.578237
14417 2 Mg 0.792296
14418 3 O -0.377971
14419 4 C -0.063173
14420 5 H 0.167905
14421 6 H 0.107753
14422 7 C -0.053447
14423 8 H 0.125221
14424 9 H 0.142160
14425 10 C -0.177791
14426 11 H 0.121818
14427 12 H 0.131452
14428 13 C -0.198048
14429 14 H 0.125873
14430 15 H 0.112156
14431 16 O -0.399255
14432 17 C -0.039840
14433 18 H 0.162370
14434 19 H 0.099481
14435 20 C -0.072576
14436 21 H 0.169400
14437 22 H 0.107040
14438 23 C -0.198048
14439 24 H 0.109524
14440 25 H 0.117790
14441 26 C -0.150309
14442 27 H 0.130978
14443 28 H 0.110239
14444 29 C -0.712146
14445 30 H 0.141050
14446 31 C -0.011922
14447 32 H 0.150459
14448 33 C 0.141963
14449 34 H 0.157674
14450 35 C 0.073413
14451 36 C -0.282754
14452 37 H 0.104298
14453 38 C -0.090823
14454 39 H 0.113178
14455 40 C -0.138671
14456 41 H 0.111092
14457 42 C -0.108699
14458 43 H 0.108139
14459 44 C -0.226136
14460 45 H 0.159961
14461 46 O -0.385207
14462 47 C -0.194876
14463 48 H 0.113357
14464 49 H 0.126030
14465 50 H 0.125861
14466 ----------------------------------------
14467 Sum of atomic charges = 0.000000
14468
14469 -----------------------------------------------------------------
14470 Cartesian Multipole Moments
14471 -----------------------------------------------------------------
14472 Charge (ESU x 10^10)
14473 0.0000
14474 Dipole Moment (Debye)
14475 X -4.1312 Y 2.1301 Z 5.7721
14476 Tot 7.4109
14477 Quadrupole Moments (Debye-Ang)
14478 XX -136.5654 XY -16.9148 YY -152.0812
14479 XZ -8.8858 YZ -6.6696 ZZ -161.4172
14480 Octopole Moments (Debye-Ang^2)
14481 XXX -135.6453 XXY 9.2673 XYY 3.9263
14482 YYY -59.5877 XXZ 47.1155 XYZ 31.4780
14483 YYZ 34.1863 XZZ 34.8201 YZZ -14.9097
14484 ZZZ 74.6339
14485 Hexadecapole Moments (Debye-Ang^3)
14486 XXXX -8875.7557 XXXY -83.4618 XXYY -1926.9584
14487 XYYY 234.7833 YYYY -2330.7424 XXXZ -414.2912
14488 XXYZ -44.7623 XYYZ -162.5737 YYYZ -92.3623
14489 XXZZ -1921.1944 XYZZ 29.7932 YYZZ -723.4601
14490 XZZZ -516.9026 YZZZ -129.5652 ZZZZ -1889.6059
14491 -----------------------------------------------------------------
14492 Calculating analytic gradient of the SCF energy
14493 Gradient of SCF Energy
14494 1 2 3 4 5 6
14495 1 0.0001853 -0.0009863 0.0012740 -0.0001729 0.0000127 0.0000115
14496 2 0.0001320 -0.0004391 0.0002492 0.0000169 0.0000281 0.0000209
14497 3 -0.0003181 0.0018577 -0.0018038 0.0001032 -0.0000439 -0.0000280
14498 7 8 9 10 11 12
14499 1 -0.0003135 0.0000942 0.0000488 -0.0000739 -0.0000123 0.0000252
14500 2 -0.0000192 -0.0000730 -0.0001271 -0.0000183 -0.0000113 0.0000155
14501 3 0.0006346 -0.0000410 -0.0000284 0.0001264 -0.0000304 0.0000089
14502 13 14 15 16 17 18
14503 1 0.0000459 -0.0000189 -0.0000183 -0.0001339 0.0005491 0.0001415
14504 2 -0.0000905 0.0000071 -0.0000011 -0.0003381 0.0003498 -0.0000610
14505 3 0.0000351 -0.0000255 -0.0000052 -0.0006254 0.0001518 0.0001683
14506 19 20 21 22 23 24
14507 1 -0.0000509 -0.0000930 0.0000572 0.0000593 -0.0007920 0.0001153
14508 2 -0.0000646 -0.0000756 0.0000849 -0.0000385 0.0001386 0.0000681
14509 3 0.0000454 0.0000889 -0.0000103 -0.0001290 0.0002148 -0.0000328
14510 25 26 27 28 29 30
14511 1 -0.0001249 0.0004306 0.0003506 -0.0001885 0.0000760 0.0001397
14512 2 0.0000971 0.0002714 0.0001140 -0.0001287 -0.0000532 0.0004363
14513 3 -0.0001158 -0.0003842 -0.0000395 0.0001803 0.0007773 -0.0003645
14514 31 32 33 34 35 36
14515 1 -0.0006079 0.0002334 0.0006089 -0.0002238 -0.0005342 -0.0000083
14516 2 -0.0003168 -0.0000214 -0.0000152 0.0000450 -0.0003879 -0.0000399
14517 3 -0.0002262 -0.0000351 -0.0003371 0.0000019 0.0002743 0.0000376
14518 37 38 39 40 41 42
14519 1 -0.0000644 -0.0000983 -0.0000030 0.0001344 -0.0000325 0.0001219
14520 2 0.0000836 0.0000259 -0.0000253 -0.0000171 -0.0000256 -0.0001179
14521 3 -0.0000711 -0.0001916 0.0000118 0.0001784 -0.0000138 -0.0000697
14522 43 44 45 46 47 48
14523 1 -0.0000320 -0.0000815 0.0000871 -0.0002616 0.0001866 -0.0000553
14524 2 0.0000439 0.0001050 0.0000146 0.0004746 -0.0001063 -0.0001620
14525 3 0.0000231 0.0000329 -0.0000156 0.0001907 -0.0001531 0.0000303
14526 49 50
14527 1 0.0000881 -0.0000952
14528 2 -0.0000629 0.0000152
14529 3 -0.0000511 0.0000164
14530 Max gradient component = 1.858E-03
14531 RMS gradient = 3.267E-04
14532 Gradient time: CPU 1839.14 s wall 118.01 s
14533
14534 Step 31 :
14535 Energy is -3702.2830389214
14536 Maximum Tolerance Converged?
14537 Gradient 1.83893277e-03 5.00000000e-05 false
14538 Displacement 1.44946680e-01 1.20000000e-03 false
14539 Energy change 1.84131479e-04 1.00000000e-06 false
14540
14541
14542 OPTIMIZATION CYCLE: 32
14543
14544 Scaling Magnitude of Eigenvalues
14545 Minimum: -25.00000000 Maximum: 25.00000000
14546 144 Hessian Eigenvalues to form next step
14547 0.00022828 0.00230094 0.00391534 0.00584319 0.00664542
14548 0.00749518 0.00775765 0.00944515 0.01060644 0.01106363
14549 0.01282507 0.01796870 0.01961070 0.02023900 0.02094340
14550 0.02150191 0.02241535 0.02247899 0.02293803 0.02308878
14551 0.02327794 0.02339759 0.02369703 0.02624563 0.02669337
14552 0.02720750 0.02959307 0.03259634 0.03449560 0.03608021
14553 0.03800500 0.04193428 0.04573367 0.04822502 0.05056115
14554 0.05079511 0.05186425 0.05302300 0.05367483 0.05414873
14555 0.05589660 0.05670934 0.05727154 0.05839246 0.05868857
14556 0.06189310 0.06244234 0.06335882 0.06385613 0.06428200
14557 0.06861537 0.06954506 0.07023109 0.07100983 0.07202775
14558 0.08763716 0.08824425 0.08887904 0.08949199 0.09061366
14559 0.09159928 0.09396939 0.09715797 0.09951210 0.10448299
14560 0.10631868 0.10953164 0.11393431 0.11413162 0.11937109
14561 0.12403447 0.12830280 0.13137607 0.14024899 0.15961052
14562 0.15996410 0.16005200 0.16032016 0.16105272 0.16309077
14563 0.16774802 0.17152087 0.17526917 0.18196273 0.18890031
14564 0.20307625 0.21047646 0.21263822 0.22007549 0.22081753
14565 0.23581651 0.25086564 0.27243256 0.27668272 0.27917827
14566 0.28145336 0.28324314 0.29164780 0.29869397 0.30161032
14567 0.32181492 0.32565481 0.32600999 0.32810375 0.33190495
14568 0.33622073 0.34217984 0.34318862 0.34386596 0.34469303
14569 0.34533466 0.34694923 0.34754367 0.34782416 0.34839549
14570 0.34943717 0.34948866 0.34978488 0.35002969 0.35038008
14571 0.35067063 0.35374031 0.35506328 0.35684744 0.35689279
14572 0.35702914 0.35838640 0.36448870 0.36685129 0.36953028
14573 0.37324013 0.37529214 0.38084281 0.40152343 0.41181059
14574 0.44182832 0.44467859 0.45634972 0.45811595 0.46681153
14575 0.49512215 0.51187744 0.52916288 0.60448624
14576
14577 Minimum Search taking a RFO step
14578 Searching for Lambda that minimizes along all modes
14579 Value of Lambda -0.00031681
14580 Norm of Stepsize 0.53214980
14581 RMS of Stepsize 0.04434582
14582
14583 Performing Iterative Coordinate Back-Transformation
14584
14585 Starting from Previous Position
14586
14587 iter: 0 rms: 1.3507780333e-01 maxdev: 4.0974246832e-01
14588 iter: 1 rms: 6.2709462205e-03 maxdev: 2.4954235158e-02
14589 iter: 2 rms: 1.7957176043e-05 maxdev: 7.3631149047e-05
14590 iter: 3 rms: 1.7642392129e-10 maxdev: 8.0300718470e-10 Success!
14591
14592 Finished Iterative Coordinate Back-Transformation
14593 ----------------------------------------------------------------
14594 Standard Nuclear Orientation (Angstroms)
14595 I Atom X Y Z
14596 ----------------------------------------------------------------
14597 1 Br -2.4180910915 -1.4834202231 -2.3804437476
14598 2 Mg -1.6209885442 0.1732672273 -0.7761540102
14599 3 O -3.3081465686 0.9081658058 0.1291984817
14600 4 C -4.4270838677 0.0512095500 0.4407982920
14601 5 H -4.2227132492 -0.9287221954 0.0111390692
14602 6 H -4.5069693467 -0.0257499148 1.5283387061
14603 7 C -3.7691858345 2.2397265365 -0.1963369826
14604 8 H -3.2254533545 2.9475340172 0.4274251510
14605 9 H -3.5254261280 2.4313038938 -1.2432667915
14606 10 C -5.6235163096 0.7511597307 -0.1692241375
14607 11 H -6.5598166721 0.4597154082 0.3033714686
14608 12 H -5.6826269304 0.5199032640 -1.2341472083
14609 13 C -5.2702982456 2.2214366302 0.0482429245
14610 14 H -5.7975460517 2.8954054192 -0.6245466829
14611 15 H -5.4954509256 2.5183824473 1.0742047141
14612 16 O -0.9268398941 -0.8867396959 0.8205120344
14613 17 C -0.3774515352 -0.1725400152 1.9526153748
14614 18 H -0.1172777937 0.8293569802 1.6121299518
14615 19 H -1.1500130782 -0.1143982210 2.7219113502
14616 20 C -0.3485358661 -2.2030212034 0.7648296645
14617 21 H -0.4012093435 -2.5416576650 -0.2680186477
14618 22 H -0.9482091971 -2.8703553924 1.3909671208
14619 23 C 0.8487459825 -0.9665866563 2.4083870904
14620 24 H 0.6608587017 -1.4432491478 3.3706804225
14621 25 H 1.7180552486 -0.3199069394 2.5106742466
14622 26 C 1.0512470576 -2.0157067962 1.3094881386
14623 27 H 1.7111742863 -1.6318244503 0.5325834453
14624 28 H 1.4721212413 -2.9458240910 1.6890112393
14625 29 C -0.3504047779 1.8447323440 -1.2624951668
14626 30 H -0.4627490945 2.7057196848 -0.6042488392
14627 31 C 0.9551977285 1.2125675371 -1.2070220958
14628 32 H 1.1926228526 0.5429332514 -2.0290494563
14629 33 C 1.8666748610 1.2916142530 -0.2180858262
14630 34 H -0.6456158773 2.0965896402 -2.2837335583
14631 35 C 3.1153630176 0.5283967534 -0.1194690859
14632 36 C 3.5835998382 -0.2981033426 -1.1507986824
14633 37 H 3.0375606934 -0.3644403186 -2.0827379663
14634 38 C 4.7400045932 -1.0399146928 -1.0059479248
14635 39 H 5.0706017348 -1.6713532413 -1.8217099343
14636 40 C 5.4801899255 -0.9797430719 0.1686900514
14637 41 H 6.3854256015 -1.5627659620 0.2778851711
14638 42 C 5.0421908108 -0.1558902793 1.1911985335
14639 43 H 5.6076328936 -0.0869751444 2.1127833467
14640 44 C 3.8802775182 0.5877728970 1.0497433436
14641 45 H 3.5464732138 1.2205937266 1.8609444699
14642 46 O 1.5905977054 2.1189520341 0.8670984056
14643 47 C 2.0983849455 3.4278363222 0.7112683959
14644 48 H 1.8381476958 3.9849736830 1.6114638030
14645 49 H 3.1878342255 3.4183724992 0.5958900345
14646 50 H 1.6550833235 3.9165520014 -0.1620379605
14647 ----------------------------------------------------------------
14648 Molecular Point Group C1 NOp = 1
14649 Largest Abelian Subgroup C1 NOp = 1
14650 Nuclear Repulsion Energy = 2655.37821494 hartrees
14651 There are 103 alpha and 103 beta electrons
14652 Applying Cartesian multipole field
14653 Component Value
14654 --------- -----
14655 (2,0,0) 1.00000E-12
14656 (0,2,0) 2.00000E-11
14657 (0,0,2) -3.00000E-11
14658 Nucleus-field energy =-1.2161152465e-09 hartrees
14659 Requested basis set is def2-TZVP
14660 There are 367 shells and 893 basis functions
14661 A cutoff of 1.0D-12 yielded 44240 shell pairs
14662 There are 251170 function pairs ( 314533 Cartesian)
14663 Smallest overlap matrix eigenvalue = 7.16E-06
14664 Guess MOs from SCF MO coefficient file
14665
14666 -----------------------------------------------------------------------
14667 General SCF calculation program by
14668 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
14669 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
14670 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
14671 Bang C. Huynh
14672 -----------------------------------------------------------------------
14673 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
14674 Correlation: 1.0000 wB97X-D
14675 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
14676 Dispersion: Grimme D
14677 A restricted SCF calculation will be
14678 performed using DIIS
14679 SCF converges when DIIS error is below 1.0e-08
14680 ---------------------------------------
14681 Cycle Energy DIIS error
14682 ---------------------------------------
14683 1 -3702.2654306175 4.20e-04
14684 2 -3702.2823230533 6.17e-05
14685 3 -3702.2832063317 2.05e-05
14686 4 -3702.2832477511 1.71e-05
14687 5 -3702.2832710579 2.52e-06
14688 6 -3702.2832718454 9.49e-07
14689 7 -3702.2832719837 3.45e-07
14690 8 -3702.2832719984 9.51e-08
14691 9 -3702.2832719995 4.18e-08
14692 10 -3702.2832719997 1.37e-08
14693 11 -3702.2832719996 4.84e-09 Convergence criterion met
14694 ---------------------------------------
14695 SCF time: CPU 7468.06s wall 481.00s
14696 SCF energy = -3702.28327200
14697 Total energy = -3702.28327200
14698
14699 --------------------------------------------------------------
14700
14701 Orbital Energies (a.u.)
14702 --------------------------------------------------------------
14703
14704 Alpha MOs
14705 -- Occupied --
14706 -483.04385 -62.59318 -56.38223 -56.38172 -56.38166 -46.91942
14707 -19.30668 -19.29767 -19.24927 -10.35976 -10.35584 -10.34338
14708 -10.34212 -10.31542 -10.31146 -10.30760 -10.30068 -10.29044
14709 -10.28772 -10.28718 -10.27595 -10.27592 -10.27242 -10.27153
14710 -10.27118 -10.26976 -10.22677 -8.73442 -6.54961 -6.54790
14711 -6.54773 -3.17960 -2.65453 -2.65400 -2.65386 -2.65246
14712 -2.65246 -1.91161 -1.91097 -1.90837 -1.18552 -1.17550
14713 -1.13787 -0.95073 -0.91919 -0.89862 -0.87881 -0.87302
14714 -0.85786 -0.83656 -0.83132 -0.78543 -0.78191 -0.73143
14715 -0.72256 -0.72012 -0.70984 -0.70258 -0.69219 -0.67382
14716 -0.63386 -0.62708 -0.62194 -0.61855 -0.60805 -0.60657
14717 -0.55898 -0.55632 -0.55473 -0.54863 -0.54604 -0.53994
14718 -0.52443 -0.52274 -0.52031 -0.51420 -0.50887 -0.50310
14719 -0.48930 -0.48528 -0.46751 -0.46279 -0.45730 -0.45492
14720 -0.45387 -0.44816 -0.44313 -0.44056 -0.43788 -0.42214
14721 -0.41935 -0.41617 -0.40106 -0.39282 -0.38736 -0.37263
14722 -0.35233 -0.34657 -0.32825 -0.32183 -0.32162 -0.31941
14723 -0.23630
14724 -- Virtual --
14725 0.04614 0.06835 0.07449 0.10032 0.10167 0.11598
14726 0.11873 0.12651 0.13215 0.13511 0.13613 0.14243
14727 0.14815 0.15164 0.15383 0.15712 0.15893 0.16048
14728 0.17002 0.17442 0.17736 0.17975 0.18283 0.18801
14729 0.19157 0.19322 0.19655 0.19937 0.20241 0.20812
14730 0.20862 0.21370 0.21682 0.22512 0.22718 0.23170
14731 0.23639 0.24223 0.24451 0.24789 0.25508 0.26002
14732 0.26196 0.26585 0.27007 0.27329 0.27443 0.28016
14733 0.28259 0.28531 0.29261 0.29411 0.29545 0.29975
14734 0.30556 0.31257 0.31910 0.31972 0.32643 0.32898
14735 0.33359 0.33748 0.34719 0.35221 0.35435 0.35725
14736 0.36018 0.36622 0.37266 0.37808 0.38391 0.38604
14737 0.38946 0.39539 0.39904 0.40477 0.40899 0.41266
14738 0.41457 0.41959 0.42692 0.43065 0.43302 0.43956
14739 0.44536 0.44629 0.45089 0.45477 0.45765 0.46005
14740 0.46291 0.46714 0.46991 0.47448 0.47610 0.47785
14741 0.47896 0.48437 0.48623 0.48856 0.49117 0.49437
14742 0.49732 0.49876 0.50277 0.50497 0.50799 0.50910
14743 0.51374 0.51731 0.51986 0.52072 0.52515 0.52607
14744 0.52938 0.53390 0.53461 0.54003 0.54313 0.54784
14745 0.54897 0.55186 0.55667 0.55902 0.56275 0.56756
14746 0.57035 0.57328 0.57641 0.57683 0.58287 0.58577
14747 0.59209 0.59974 0.60191 0.60700 0.61335 0.62063
14748 0.62159 0.63598 0.64178 0.64537 0.64771 0.65152
14749 0.66363 0.66775 0.67319 0.68004 0.68511 0.68861
14750 0.69813 0.70754 0.72226 0.72475 0.73411 0.73609
14751 0.74157 0.74453 0.75447 0.75708 0.76395 0.76663
14752 0.77532 0.78334 0.78635 0.79319 0.79921 0.80458
14753 0.80917 0.80959 0.81801 0.82195 0.83565 0.83824
14754 0.84708 0.85005 0.85931 0.86328 0.87167 0.87749
14755 0.88143 0.88411 0.88857 0.89115 0.90067 0.90306
14756 0.91098 0.91498 0.92055 0.93065 0.93318 0.94345
14757 0.94686 0.95185 0.95529 0.95893 0.96143 0.97104
14758 0.97348 0.97877 0.98316 0.98959 0.99747 1.00318
14759 1.00610 1.01147 1.01809 1.02806 1.03543 1.04762
14760 1.05349 1.06099 1.06625 1.08278 1.08359 1.08910
14761 1.09457 1.10354 1.10969 1.11592 1.11919 1.13023
14762 1.13782 1.14412 1.15055 1.15803 1.16140 1.16556
14763 1.16615 1.17685 1.18097 1.18406 1.18697 1.19724
14764 1.20169 1.21128 1.21725 1.23288 1.24221 1.24401
14765 1.25159 1.25360 1.26151 1.26973 1.27137 1.28892
14766 1.29227 1.29543 1.29705 1.30347 1.30829 1.31956
14767 1.32329 1.34128 1.34626 1.34866 1.35341 1.36151
14768 1.37290 1.38066 1.38750 1.39717 1.40464 1.40762
14769 1.42502 1.43025 1.43666 1.46210 1.46717 1.48126
14770 1.50080 1.50693 1.52309 1.52991 1.53350 1.54425
14771 1.55138 1.55605 1.56004 1.57044 1.57756 1.58404
14772 1.58728 1.59872 1.60266 1.60814 1.61531 1.61705
14773 1.62496 1.62696 1.63409 1.63618 1.63822 1.64518
14774 1.64901 1.65529 1.65948 1.66518 1.67043 1.67215
14775 1.67927 1.68179 1.68602 1.69039 1.69216 1.70222
14776 1.70546 1.70742 1.71089 1.71924 1.72583 1.73196
14777 1.74200 1.74353 1.74719 1.75650 1.76269 1.76745
14778 1.76868 1.77380 1.77923 1.79047 1.79688 1.80211
14779 1.80702 1.80812 1.81327 1.81926 1.82572 1.82737
14780 1.83176 1.83703 1.83846 1.85039 1.85340 1.86114
14781 1.86727 1.87026 1.87662 1.88234 1.88580 1.89049
14782 1.89503 1.90883 1.92299 1.92833 1.93515 1.94041
14783 1.94653 1.94907 1.94934 1.95983 1.96950 1.97397
14784 1.98658 1.99006 2.00392 2.01394 2.02872 2.03272
14785 2.04226 2.04877 2.05504 2.05944 2.08250 2.08420
14786 2.08885 2.09542 2.10666 2.11293 2.11647 2.12175
14787 2.12704 2.13748 2.14660 2.15670 2.15950 2.16596
14788 2.16988 2.17768 2.18210 2.19094 2.20100 2.21385
14789 2.22785 2.23169 2.23588 2.24529 2.25266 2.26347
14790 2.26457 2.27203 2.27889 2.28613 2.29430 2.31136
14791 2.31750 2.32055 2.32434 2.32822 2.35226 2.36264
14792 2.36735 2.38342 2.39181 2.39932 2.41375 2.41593
14793 2.42449 2.42542 2.43515 2.44047 2.44736 2.46891
14794 2.46970 2.47557 2.48090 2.49362 2.49453 2.50039
14795 2.51004 2.51365 2.52930 2.53343 2.53653 2.55014
14796 2.55784 2.56081 2.56813 2.57267 2.58293 2.59079
14797 2.59688 2.60369 2.61162 2.61950 2.62159 2.62506
14798 2.63776 2.64072 2.64620 2.65492 2.65782 2.66519
14799 2.67136 2.68331 2.68738 2.69227 2.69647 2.70300
14800 2.70806 2.71260 2.71803 2.72851 2.72899 2.73469
14801 2.73893 2.74734 2.75145 2.75477 2.76737 2.77560
14802 2.77873 2.77957 2.79197 2.80055 2.80433 2.80545
14803 2.80683 2.81726 2.81998 2.82471 2.83257 2.83882
14804 2.84157 2.84973 2.85438 2.86072 2.86915 2.87311
14805 2.87892 2.88187 2.88582 2.89530 2.90317 2.90575
14806 2.91149 2.92237 2.92629 2.93787 2.95042 2.95346
14807 2.96039 2.96660 2.96979 2.97704 2.98289 2.99178
14808 2.99234 3.00196 3.01305 3.02751 3.03405 3.03657
14809 3.05388 3.05575 3.07051 3.07827 3.09122 3.10794
14810 3.11229 3.12212 3.12923 3.13245 3.13534 3.14719
14811 3.16024 3.16446 3.17655 3.17857 3.18354 3.19828
14812 3.20020 3.21243 3.21681 3.22592 3.22795 3.24057
14813 3.24195 3.24525 3.25059 3.25711 3.26339 3.26557
14814 3.26869 3.28247 3.29262 3.29675 3.30328 3.31098
14815 3.31453 3.31861 3.32673 3.33153 3.33680 3.33874
14816 3.34159 3.34559 3.34734 3.35898 3.35980 3.36564
14817 3.37100 3.37132 3.39040 3.39140 3.40106 3.40548
14818 3.41093 3.41480 3.42072 3.42935 3.43193 3.43792
14819 3.43915 3.44786 3.45393 3.45719 3.46632 3.47078
14820 3.48119 3.48704 3.50273 3.50348 3.50919 3.51125
14821 3.52151 3.52227 3.52974 3.54287 3.54592 3.55698
14822 3.56381 3.56824 3.58220 3.58746 3.59148 3.59902
14823 3.60100 3.61023 3.62124 3.62723 3.62867 3.63732
14824 3.64644 3.64954 3.65319 3.66648 3.67187 3.68317
14825 3.69035 3.69339 3.69730 3.70629 3.70947 3.72374
14826 3.72890 3.74675 3.75133 3.76828 3.78351 3.78523
14827 3.78811 3.79672 3.81568 3.81898 3.83136 3.83924
14828 3.85163 3.85605 3.86474 3.87404 3.89242 3.89657
14829 3.90399 3.91498 3.92516 3.93681 3.95705 3.99026
14830 4.00206 4.01527 4.02226 4.03676 4.05238 4.06096
14831 4.06825 4.07449 4.08016 4.08718 4.09629 4.10572
14832 4.12304 4.13387 4.14715 4.16008 4.17319 4.17757
14833 4.19288 4.20472 4.22029 4.23720 4.24484 4.24944
14834 4.25774 4.26114 4.27471 4.28576 4.29060 4.30563
14835 4.30889 4.31315 4.31896 4.32430 4.33415 4.33689
14836 4.35063 4.36009 4.36288 4.38424 4.39158 4.39764
14837 4.40533 4.41914 4.43061 4.44286 4.44816 4.44872
14838 4.45696 4.46277 4.47220 4.48387 4.53242 4.56001
14839 4.57639 4.58131 4.58782 4.61044 4.61341 4.64900
14840 4.66114 4.67455 4.68287 4.70194 4.73675 4.74571
14841 4.76599 4.77842 4.79901 4.80031 4.80659 4.82253
14842 4.82867 4.84457 4.87754 4.88291 4.89718 4.95240
14843 4.96316 4.98000 4.99983 5.00233 5.01646 5.03445
14844 5.05866 5.07660 5.09440 5.16634 5.19950 5.25322
14845 5.37183 5.41234 5.41421 5.45282 5.47323 5.50779
14846 5.51542 5.52294 5.55095 5.59578 5.66149 5.72622
14847 5.74880 5.81840 5.82686 5.84220 5.85689 5.90263
14848 5.92520 5.95705 6.11666 6.15041 6.16791 6.17351
14849 6.19940 6.27596 6.38144 6.43378 6.64795 6.66535
14850 6.68515 6.71150 6.72412 6.84876 6.85431 6.89458
14851 6.91600 6.93504 6.95861 7.02105 7.03771 7.18484
14852 7.25035 7.26078 7.29158 7.34851 7.38694 7.40956
14853 7.75468 22.35850 22.40382 22.45536 22.52547 22.56985
14854 22.57260 22.60493 22.64860 22.66074 22.68780 22.72299
14855 22.75999 22.77737 22.86804 22.97915 23.01789 23.22186
14856 23.49764 44.20710 44.29561 44.49772
14857 --------------------------------------------------------------
14858
14859 Ground-State Mulliken Net Atomic Charges
14860
14861 Atom Charge (a.u.)
14862 ----------------------------------------
14863 1 Br -0.575464
14864 2 Mg 0.788335
14865 3 O -0.377812
14866 4 C -0.065252
14867 5 H 0.167242
14868 6 H 0.107931
14869 7 C -0.058005
14870 8 H 0.127279
14871 9 H 0.143268
14872 10 C -0.179004
14873 11 H 0.121901
14874 12 H 0.133392
14875 13 C -0.196718
14876 14 H 0.125907
14877 15 H 0.111774
14878 16 O -0.400512
14879 17 C -0.040109
14880 18 H 0.164588
14881 19 H 0.099158
14882 20 C -0.074143
14883 21 H 0.168270
14884 22 H 0.107472
14885 23 C -0.196589
14886 24 H 0.109234
14887 25 H 0.116012
14888 26 C -0.149576
14889 27 H 0.130093
14890 28 H 0.111215
14891 29 C -0.704197
14892 30 H 0.139481
14893 31 C -0.014342
14894 32 H 0.147823
14895 33 C 0.154658
14896 34 H 0.160201
14897 35 C 0.066995
14898 36 C -0.287550
14899 37 H 0.103780
14900 38 C -0.086574
14901 39 H 0.113046
14902 40 C -0.140826
14903 41 H 0.111280
14904 42 C -0.104648
14905 43 H 0.108488
14906 44 C -0.233706
14907 45 H 0.161379
14908 46 O -0.384767
14909 47 C -0.195934
14910 48 H 0.113417
14911 49 H 0.126211
14912 50 H 0.125898
14913 ----------------------------------------
14914 Sum of atomic charges = 0.000000
14915
14916 -----------------------------------------------------------------
14917 Cartesian Multipole Moments
14918 -----------------------------------------------------------------
14919 Charge (ESU x 10^10)
14920 0.0000
14921 Dipole Moment (Debye)
14922 X -3.7672 Y 2.0941 Z 5.8018
14923 Tot 7.2276
14924 Quadrupole Moments (Debye-Ang)
14925 XX -138.4468 XY -17.6714 YY -151.6570
14926 XZ -10.4216 YZ -6.6411 ZZ -161.8012
14927 Octopole Moments (Debye-Ang^2)
14928 XXX -117.3532 XXY 11.1405 XYY 6.1316
14929 YYY -61.1329 XXZ 53.0487 XYZ 32.2149
14930 YYZ 34.5893 XZZ 41.0776 YZZ -15.2260
14931 ZZZ 77.3960
14932 Hexadecapole Moments (Debye-Ang^3)
14933 XXXX -8933.2965 XXXY -120.1382 XXYY -1937.7208
14934 XYYY 217.4050 YYYY -2328.7909 XXXZ -467.7996
14935 XXYZ -51.0658 XYYZ -169.4268 YYYZ -86.5629
14936 XXZZ -1925.1370 XYZZ 22.4842 YYZZ -726.6285
14937 XZZZ -540.5912 YZZZ -123.3289 ZZZZ -1888.6276
14938 -----------------------------------------------------------------
14939 Calculating analytic gradient of the SCF energy
14940 Gradient of SCF Energy
14941 1 2 3 4 5 6
14942 1 0.0002843 -0.0011701 0.0021613 -0.0005533 0.0000448 -0.0000057
14943 2 0.0000809 -0.0002236 -0.0005487 -0.0000422 0.0000067 0.0001259
14944 3 -0.0003754 0.0013516 -0.0013340 0.0001741 -0.0001542 -0.0000139
14945 7 8 9 10 11 12
14946 1 -0.0007436 0.0001117 0.0000900 0.0000479 0.0000192 0.0000137
14947 2 0.0005990 -0.0001219 -0.0002040 0.0000204 -0.0000194 0.0000090
14948 3 0.0002881 -0.0000410 -0.0000193 0.0002155 -0.0000589 -0.0000096
14949 13 14 15 16 17 18
14950 1 0.0001301 0.0000036 -0.0000383 -0.0008162 0.0003332 0.0003250
14951 2 -0.0000923 0.0000810 -0.0000389 0.0004077 0.0000987 -0.0000602
14952 3 0.0000516 0.0000023 0.0000014 -0.0002667 0.0004700 -0.0003046
14953 19 20 21 22 23 24
14954 1 -0.0002063 0.0006240 0.0002794 0.0000342 -0.0005788 0.0000838
14955 2 -0.0000663 0.0000438 -0.0001200 0.0002535 0.0000594 0.0002937
14956 3 0.0000203 -0.0001586 0.0000494 -0.0001028 -0.0000369 -0.0000980
14957 25 26 27 28 29 30
14958 1 0.0002110 0.0002196 -0.0001659 0.0000772 0.0005613 -0.0000710
14959 2 0.0002005 -0.0001746 -0.0001921 -0.0002423 0.0005451 0.0004228
14960 3 -0.0000352 -0.0003772 0.0002597 0.0000537 0.0010632 -0.0003307
14961 31 32 33 34 35 36
14962 1 -0.0008393 0.0000393 0.0009645 -0.0003345 -0.0008856 0.0003822
14963 2 -0.0006729 -0.0001187 -0.0001695 -0.0001609 -0.0000573 -0.0000596
14964 3 -0.0002689 -0.0000591 0.0001605 -0.0000273 0.0000929 -0.0000214
14965 37 38 39 40 41 42
14966 1 -0.0001005 -0.0001680 -0.0000195 0.0002352 -0.0000691 -0.0000384
14967 2 0.0000211 0.0002201 -0.0000565 -0.0000264 -0.0000561 -0.0001541
14968 3 -0.0000557 -0.0001375 0.0000089 0.0002420 -0.0000375 -0.0001043
14969 43 44 45 46 47 48
14970 1 -0.0000387 -0.0000803 -0.0000703 -0.0003924 0.0000614 -0.0000113
14971 2 0.0000862 0.0001164 -0.0000007 0.0003684 -0.0001557 -0.0001449
14972 3 0.0000056 -0.0000525 0.0000167 -0.0000571 0.0000416 0.0000440
14973 49 50
14974 1 0.0001097 -0.0000507
14975 2 -0.0000049 -0.0000756
14976 3 -0.0000665 -0.0000082
14977 Max gradient component = 2.161E-03
14978 RMS gradient = 3.727E-04
14979 Gradient time: CPU 1844.27 s wall 118.34 s
14980
14981 Step 32 :
14982 Energy is -3702.2832719996
14983 Maximum Tolerance Converged?
14984 Gradient 2.08263964e-03 5.00000000e-05 false
14985 Displacement 1.65336439e-01 1.20000000e-03 false
14986 Energy change 2.33078202e-04 1.00000000e-06 false
14987
14988
14989 OPTIMIZATION CYCLE: 33
14990
14991 Scaling Magnitude of Eigenvalues
14992 Minimum: -25.00000000 Maximum: 25.00000000
14993 144 Hessian Eigenvalues to form next step
14994 0.00025984 0.00200707 0.00384238 0.00446573 0.00664559
14995 0.00707229 0.00778293 0.00939660 0.01064111 0.01094820
14996 0.01367169 0.01796169 0.01964217 0.01989759 0.02103154
14997 0.02149939 0.02241512 0.02246189 0.02295393 0.02309341
14998 0.02327169 0.02338204 0.02371807 0.02623583 0.02646428
14999 0.02719863 0.02984685 0.03257836 0.03451616 0.03606663
15000 0.03834453 0.04314859 0.04569724 0.04822725 0.05052635
15001 0.05080932 0.05170508 0.05316002 0.05396811 0.05482433
15002 0.05632097 0.05673013 0.05739764 0.05829431 0.05865837
15003 0.06215639 0.06245098 0.06364443 0.06382254 0.06523777
15004 0.06856504 0.06887077 0.06955743 0.07039298 0.07137455
15005 0.08763599 0.08829875 0.08895507 0.08941588 0.09061595
15006 0.09153689 0.09385313 0.09748245 0.09937152 0.10435279
15007 0.10632991 0.10950694 0.11315525 0.11406559 0.11785805
15008 0.12433081 0.12451180 0.13073242 0.14074337 0.15963863
15009 0.15998341 0.16006759 0.16067272 0.16102809 0.16310260
15010 0.16907693 0.17145014 0.17518575 0.17991236 0.19311386
15011 0.20292559 0.21022690 0.21294526 0.22006246 0.22082734
15012 0.23578311 0.25097662 0.27238009 0.27730487 0.28067099
15013 0.28220541 0.28332923 0.29215553 0.29874854 0.30092749
15014 0.32209809 0.32527448 0.32605165 0.32794283 0.33222577
15015 0.33561092 0.34221622 0.34319424 0.34386933 0.34469828
15016 0.34555500 0.34694919 0.34754235 0.34778534 0.34839645
15017 0.34941849 0.34948485 0.34980473 0.35002537 0.35042426
15018 0.35076054 0.35487178 0.35621174 0.35684972 0.35690965
15019 0.35702086 0.35858425 0.36449680 0.36804375 0.37063782
15020 0.37341712 0.37918685 0.37978669 0.39995585 0.41197024
15021 0.43736115 0.44317284 0.45769098 0.45837468 0.46661099
15022 0.49537846 0.51081042 0.52931526 0.60552921
15023
15024 Minimum Search taking a RFO step
15025 Searching for Lambda that minimizes along all modes
15026 Value of Lambda -0.00031244
15027 Norm of Stepsize 0.43778529
15028 RMS of Stepsize 0.03648211
15029
15030 Performing Iterative Coordinate Back-Transformation
15031
15032 Starting from Previous Position
15033
15034 iter: 0 rms: 1.0374375307e-01 maxdev: 2.9526076564e-01
15035 iter: 1 rms: 4.4690275628e-03 maxdev: 1.6599662283e-02
15036 iter: 2 rms: 9.7670158298e-06 maxdev: 4.0609041980e-05
15037 iter: 3 rms: 5.2309577547e-11 maxdev: 2.4017662835e-10 Success!
15038
15039 Finished Iterative Coordinate Back-Transformation
15040 ----------------------------------------------------------------
15041 Standard Nuclear Orientation (Angstroms)
15042 I Atom X Y Z
15043 ----------------------------------------------------------------
15044 1 Br -2.5577515662 -1.4593071567 -2.3758427781
15045 2 Mg -1.6425172689 0.1743869693 -0.8137330790
15046 3 O -3.2692232118 0.9503257675 0.1832828317
15047 4 C -4.3781783017 0.1022331149 0.5507922981
15048 5 H -4.1770721751 -0.8958489947 0.1637121817
15049 6 H -4.4388794810 0.0743379453 1.6418667546
15050 7 C -3.7477239752 2.2571259902 -0.2157750819
15051 8 H -3.1932434443 3.0050569179 0.3486393534
15052 9 H -3.5330844219 2.3841602885 -1.2791942489
15053 10 C -5.5900814287 0.7648864883 -0.0709713614
15054 11 H -6.5154502501 0.4927578839 0.4336616096
15055 12 H -5.6674005892 0.4796363515 -1.1216172628
15056 13 C -5.2415347503 2.2456810608 0.0645694710
15057 14 H -5.7879463994 2.8829821578 -0.6283301152
15058 15 H -5.4434096486 2.5925653520 1.0797281744
15059 16 O -0.9591734635 -0.9110454236 0.7760270356
15060 17 C -0.3838141349 -0.2217528540 1.9110841229
15061 18 H -0.1167343361 0.7827167096 1.5840038261
15062 19 H -1.1449986986 -0.1645926154 2.6914036727
15063 20 C -0.3990242175 -2.2328157778 0.6894714451
15064 21 H -0.4720927493 -2.5536939798 -0.3478468239
15065 22 H -0.9959942366 -2.9042040062 1.3141484284
15066 23 C 0.8359262172 -1.0426014574 2.3379130887
15067 24 H 0.6491093845 -1.5408561869 3.2898133925
15068 25 H 1.7161640705 -0.4124775427 2.4482853158
15069 26 C 1.0111603849 -2.0671757485 1.2127938761
15070 27 H 1.6579112006 -1.6665052400 0.4324488240
15071 28 H 1.4356779173 -3.0074448151 1.5612066328
15072 29 C -0.3327960774 1.8050674821 -1.3295707065
15073 30 H -0.4620174869 2.6830539066 -0.6979955254
15074 31 C 0.9728959064 1.1798449292 -1.2264846978
15075 32 H 1.2294576811 0.4907376558 -2.0265257926
15076 33 C 1.8624445524 1.2862678560 -0.2203560924
15077 34 H -0.6050646506 2.0236321582 -2.3644019875
15078 35 C 3.1209484153 0.5424183036 -0.0892785376
15079 36 C 3.6194679600 -0.2881797194 -1.1024844385
15080 37 H 3.0918381019 -0.3717034137 -2.0436189429
15081 38 C 4.7860610609 -1.0085876754 -0.9299154361
15082 39 H 5.1416208093 -1.6425561696 -1.7331234998
15083 40 C 5.5059230653 -0.9208135130 0.2550123097
15084 41 H 6.4198401742 -1.4857483199 0.3852873342
15085 42 C 5.0376529685 -0.0923841349 1.2606425632
15086 43 H 5.5878199612 -0.0021854828 2.1895957558
15087 44 C 3.8655319381 0.6286691511 1.0916741822
15088 45 H 3.5081221985 1.2662440254 1.8890011067
15089 46 O 1.5580598842 2.1282604628 0.8450009671
15090 47 C 2.0546686774 3.4407085251 0.6833211969
15091 48 H 1.7598779824 4.0097582674 1.5652193882
15092 49 H 3.1471333667 3.4435593211 0.6026628166
15093 50 H 1.6343392038 3.9106900635 -0.2112038110
15094 ----------------------------------------------------------------
15095 Molecular Point Group C1 NOp = 1
15096 Largest Abelian Subgroup C1 NOp = 1
15097 Nuclear Repulsion Energy = 2654.05196373 hartrees
15098 There are 103 alpha and 103 beta electrons
15099 Applying Cartesian multipole field
15100 Component Value
15101 --------- -----
15102 (2,0,0) 1.00000E-12
15103 (0,2,0) 2.00000E-11
15104 (0,0,2) -3.00000E-11
15105 Nucleus-field energy =-4.2885606641e-10 hartrees
15106 Requested basis set is def2-TZVP
15107 There are 367 shells and 893 basis functions
15108 A cutoff of 1.0D-12 yielded 44271 shell pairs
15109 There are 251459 function pairs ( 314924 Cartesian)
15110 Smallest overlap matrix eigenvalue = 7.18E-06
15111 Guess MOs from SCF MO coefficient file
15112
15113 -----------------------------------------------------------------------
15114 General SCF calculation program by
15115 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
15116 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
15117 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
15118 Bang C. Huynh
15119 -----------------------------------------------------------------------
15120 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
15121 Correlation: 1.0000 wB97X-D
15122 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
15123 Dispersion: Grimme D
15124 A restricted SCF calculation will be
15125 performed using DIIS
15126 SCF converges when DIIS error is below 1.0e-08
15127 ---------------------------------------
15128 Cycle Energy DIIS error
15129 ---------------------------------------
15130 1 -3702.2747310349 3.00e-04
15131 2 -3702.2830418290 4.38e-05
15132 3 -3702.2834470077 1.80e-05
15133 4 -3702.2834719689 1.21e-05
15134 5 -3702.2834838376 2.03e-06
15135 6 -3702.2834842685 5.72e-07
15136 7 -3702.2834843178 2.42e-07
15137 8 -3702.2834843253 5.61e-08
15138 9 -3702.2834843257 2.49e-08
15139 10 -3702.2834843259 8.10e-09 Convergence criterion met
15140 ---------------------------------------
15141 SCF time: CPU 6894.24s wall 445.00s
15142 SCF energy = -3702.28348433
15143 Total energy = -3702.28348433
15144
15145 --------------------------------------------------------------
15146
15147 Orbital Energies (a.u.)
15148 --------------------------------------------------------------
15149
15150 Alpha MOs
15151 -- Occupied --
15152 -483.04469 -62.59401 -56.38306 -56.38256 -56.38249 -46.92002
15153 -19.30615 -19.29760 -19.24962 -10.35954 -10.35544 -10.34375
15154 -10.34221 -10.31575 -10.31094 -10.30687 -10.30116 -10.29060
15155 -10.28820 -10.28756 -10.27632 -10.27626 -10.27285 -10.27194
15156 -10.27150 -10.27014 -10.22712 -8.73525 -6.55044 -6.54874
15157 -6.54854 -3.18014 -2.65537 -2.65484 -2.65468 -2.65329
15158 -2.65328 -1.91223 -1.91147 -1.90885 -1.18464 -1.17558
15159 -1.13813 -0.95105 -0.91878 -0.89896 -0.87917 -0.87252
15160 -0.85800 -0.83690 -0.83163 -0.78602 -0.78275 -0.73173
15161 -0.72196 -0.71966 -0.71005 -0.70275 -0.69257 -0.67418
15162 -0.63360 -0.62653 -0.62227 -0.61858 -0.60844 -0.60648
15163 -0.55802 -0.55646 -0.55490 -0.54900 -0.54626 -0.54020
15164 -0.52397 -0.52315 -0.52071 -0.51468 -0.50890 -0.50346
15165 -0.48966 -0.48432 -0.46724 -0.46222 -0.45742 -0.45464
15166 -0.45385 -0.44823 -0.44268 -0.44090 -0.43810 -0.42259
15167 -0.42014 -0.41633 -0.40150 -0.39278 -0.38755 -0.37290
15168 -0.35317 -0.34694 -0.32870 -0.32251 -0.32209 -0.32016
15169 -0.23677
15170 -- Virtual --
15171 0.04589 0.06793 0.07501 0.10027 0.10129 0.11574
15172 0.11846 0.12617 0.13196 0.13472 0.13618 0.14261
15173 0.14790 0.15136 0.15409 0.15712 0.15904 0.16021
15174 0.17037 0.17374 0.17697 0.18013 0.18280 0.18746
15175 0.19184 0.19306 0.19665 0.19925 0.20284 0.20758
15176 0.20919 0.21344 0.21704 0.22392 0.22720 0.23182
15177 0.23666 0.24112 0.24495 0.24766 0.25434 0.26106
15178 0.26169 0.26528 0.26966 0.27238 0.27473 0.28078
15179 0.28313 0.28558 0.29212 0.29404 0.29609 0.29915
15180 0.30532 0.31216 0.31826 0.31936 0.32594 0.32897
15181 0.33337 0.33693 0.34798 0.35044 0.35234 0.35562
15182 0.35787 0.36779 0.37331 0.37734 0.38346 0.38570
15183 0.38939 0.39745 0.40000 0.40368 0.40839 0.41235
15184 0.41567 0.41850 0.42678 0.42990 0.43237 0.43987
15185 0.44495 0.44639 0.45200 0.45495 0.45820 0.46064
15186 0.46312 0.46616 0.47042 0.47431 0.47640 0.47862
15187 0.47967 0.48418 0.48718 0.48882 0.49054 0.49451
15188 0.49712 0.49942 0.50214 0.50472 0.50777 0.50963
15189 0.51337 0.51785 0.51905 0.52067 0.52476 0.52732
15190 0.52901 0.53357 0.53403 0.53979 0.54181 0.54757
15191 0.54958 0.55290 0.55637 0.55935 0.56355 0.56736
15192 0.57102 0.57385 0.57618 0.57777 0.58348 0.58536
15193 0.59300 0.60037 0.60433 0.60857 0.61242 0.62067
15194 0.62378 0.63345 0.64251 0.64418 0.64748 0.65223
15195 0.66121 0.66704 0.67261 0.67851 0.68493 0.68920
15196 0.69606 0.70431 0.72100 0.72365 0.73045 0.73474
15197 0.74291 0.74531 0.75282 0.75743 0.76456 0.76591
15198 0.77572 0.77916 0.78396 0.79296 0.79474 0.80427
15199 0.80660 0.80877 0.81637 0.82303 0.83278 0.83978
15200 0.84837 0.85011 0.85913 0.86502 0.86898 0.87660
15201 0.88154 0.88421 0.88743 0.89075 0.90165 0.90536
15202 0.90948 0.91399 0.92153 0.92770 0.93285 0.94359
15203 0.94920 0.95256 0.95422 0.95812 0.96291 0.97119
15204 0.97293 0.97867 0.98479 0.98990 0.99625 0.99927
15205 1.00584 1.01302 1.01659 1.02759 1.03628 1.04571
15206 1.05478 1.05995 1.06863 1.08003 1.08086 1.08878
15207 1.09452 1.10187 1.11005 1.11636 1.12074 1.12724
15208 1.13614 1.14331 1.14962 1.15566 1.16276 1.16553
15209 1.16787 1.17484 1.18027 1.18359 1.19040 1.19990
15210 1.20222 1.21397 1.21898 1.23239 1.23897 1.24252
15211 1.25217 1.25319 1.26067 1.26732 1.27078 1.28527
15212 1.29194 1.29673 1.29922 1.30301 1.30988 1.32064
15213 1.32117 1.33990 1.34622 1.34953 1.35445 1.36005
15214 1.37216 1.37905 1.38672 1.39608 1.40352 1.40772
15215 1.42032 1.42818 1.43226 1.46244 1.46649 1.48372
15216 1.49846 1.50670 1.52313 1.53061 1.53424 1.54486
15217 1.55051 1.55579 1.55887 1.56968 1.57798 1.58475
15218 1.58592 1.59921 1.60218 1.60877 1.61491 1.61882
15219 1.62497 1.62792 1.63414 1.63637 1.64044 1.64511
15220 1.65124 1.65322 1.65895 1.66555 1.67120 1.67323
15221 1.67746 1.68174 1.68674 1.69011 1.69148 1.70197
15222 1.70574 1.70652 1.71272 1.71855 1.72357 1.72990
15223 1.74143 1.74491 1.74767 1.75419 1.76254 1.76559
15224 1.76884 1.77389 1.77962 1.79015 1.79642 1.80117
15225 1.80730 1.80802 1.81483 1.81952 1.82291 1.82542
15226 1.83443 1.83688 1.83859 1.85291 1.85402 1.85702
15227 1.86918 1.87133 1.87771 1.88025 1.88662 1.89330
15228 1.89545 1.91245 1.92149 1.92748 1.93338 1.93981
15229 1.94345 1.94854 1.95343 1.96051 1.96920 1.97195
15230 1.98660 1.99060 2.00083 2.01190 2.02555 2.03303
15231 2.04092 2.04911 2.05279 2.06068 2.08105 2.08507
15232 2.08686 2.09419 2.10711 2.11174 2.11394 2.12442
15233 2.13007 2.13478 2.14759 2.15814 2.15856 2.16564
15234 2.16929 2.17794 2.18138 2.19183 2.20205 2.21186
15235 2.22709 2.22970 2.23961 2.24534 2.25226 2.26196
15236 2.26400 2.27344 2.27809 2.28727 2.29252 2.31176
15237 2.31403 2.32089 2.32482 2.32519 2.35193 2.35959
15238 2.36845 2.38528 2.38921 2.40092 2.41181 2.41466
15239 2.42295 2.42951 2.43752 2.44105 2.44898 2.46772
15240 2.46900 2.47581 2.48241 2.49161 2.49404 2.50394
15241 2.50928 2.51509 2.53076 2.53209 2.53784 2.54736
15242 2.55706 2.55946 2.56640 2.57285 2.58292 2.59454
15243 2.60174 2.60372 2.61180 2.61722 2.62341 2.62615
15244 2.63831 2.64066 2.64870 2.65471 2.65773 2.66484
15245 2.67252 2.68369 2.68771 2.69316 2.69617 2.70186
15246 2.70838 2.71428 2.71954 2.72711 2.72938 2.73572
15247 2.73850 2.74825 2.75161 2.75637 2.76741 2.77364
15248 2.77713 2.78080 2.79021 2.79673 2.80331 2.80503
15249 2.80905 2.81610 2.81972 2.82448 2.83191 2.83812
15250 2.84189 2.84941 2.85302 2.85858 2.86811 2.87312
15251 2.87838 2.88020 2.88343 2.89478 2.90256 2.90585
15252 2.90885 2.92232 2.92594 2.93636 2.94934 2.95172
15253 2.95982 2.96453 2.96870 2.97675 2.98134 2.99160
15254 2.99561 3.00214 3.00943 3.02764 3.03613 3.03640
15255 3.05155 3.05647 3.06799 3.07696 3.09000 3.10783
15256 3.11170 3.12472 3.12995 3.13212 3.13680 3.14655
15257 3.16198 3.16342 3.17461 3.17811 3.18299 3.19832
15258 3.20104 3.21252 3.21762 3.22421 3.22494 3.23776
15259 3.23875 3.24437 3.25009 3.25629 3.26369 3.26492
15260 3.27225 3.28068 3.29166 3.29839 3.30061 3.30926
15261 3.31491 3.31895 3.32467 3.32973 3.33654 3.33934
15262 3.34032 3.34546 3.34784 3.35737 3.36016 3.36523
15263 3.36890 3.37303 3.38942 3.39266 3.40071 3.40605
15264 3.40877 3.41437 3.41962 3.42955 3.43169 3.43637
15265 3.43971 3.44541 3.45385 3.45654 3.46778 3.47131
15266 3.48043 3.48602 3.50206 3.50588 3.51282 3.51451
15267 3.52132 3.52294 3.52880 3.53974 3.54433 3.55808
15268 3.56137 3.56650 3.57898 3.58739 3.59131 3.59796
15269 3.60173 3.60973 3.62145 3.62578 3.62924 3.63677
15270 3.64575 3.64880 3.65325 3.66588 3.67245 3.68171
15271 3.69216 3.69390 3.69788 3.70381 3.70863 3.72469
15272 3.72719 3.74824 3.75163 3.76517 3.78399 3.78467
15273 3.79015 3.79747 3.81536 3.81905 3.83061 3.83964
15274 3.85098 3.85537 3.86447 3.87330 3.89159 3.89634
15275 3.90519 3.91565 3.92231 3.93662 3.95753 3.98749
15276 4.00106 4.01701 4.02329 4.03645 4.05443 4.05894
15277 4.06719 4.07332 4.08247 4.08800 4.09385 4.10709
15278 4.12413 4.13262 4.14819 4.16187 4.17596 4.17699
15279 4.19167 4.20125 4.22150 4.23661 4.24100 4.24930
15280 4.25706 4.26146 4.27603 4.28458 4.29060 4.30643
15281 4.30924 4.31324 4.31786 4.32678 4.33413 4.33710
15282 4.35090 4.36204 4.36254 4.38305 4.39184 4.39750
15283 4.40574 4.41975 4.43278 4.44199 4.44671 4.44960
15284 4.45438 4.46342 4.47257 4.48196 4.53044 4.55943
15285 4.57686 4.58227 4.59091 4.60998 4.61161 4.64834
15286 4.65990 4.67304 4.68480 4.70226 4.73562 4.74475
15287 4.76474 4.77795 4.80002 4.80209 4.80449 4.82006
15288 4.82840 4.84391 4.87577 4.87948 4.89776 4.95373
15289 4.96358 4.97973 5.00000 5.00230 5.01592 5.03467
15290 5.05807 5.07345 5.09388 5.16652 5.19938 5.25231
15291 5.37129 5.41220 5.41253 5.45734 5.46941 5.50655
15292 5.51127 5.51683 5.55002 5.59465 5.66037 5.72009
15293 5.74821 5.81879 5.82590 5.83975 5.85910 5.89898
15294 5.92449 5.95692 6.11638 6.15037 6.16735 6.17780
15295 6.20178 6.27623 6.38225 6.43530 6.64979 6.66201
15296 6.68244 6.70950 6.72057 6.85151 6.86014 6.90160
15297 6.91689 6.93567 6.95692 7.01901 7.03415 7.18404
15298 7.24900 7.26052 7.29963 7.34957 7.38340 7.40960
15299 7.75570 22.35307 22.40405 22.45703 22.52402 22.56735
15300 22.57381 22.60770 22.64832 22.66076 22.68879 22.72375
15301 22.75927 22.77551 22.86718 22.97893 23.01985 23.22203
15302 23.49657 44.20993 44.29747 44.49797
15303 --------------------------------------------------------------
15304
15305 Ground-State Mulliken Net Atomic Charges
15306
15307 Atom Charge (a.u.)
15308 ----------------------------------------
15309 1 Br -0.572302
15310 2 Mg 0.786784
15311 3 O -0.379683
15312 4 C -0.065836
15313 5 H 0.166768
15314 6 H 0.107922
15315 7 C -0.061287
15316 8 H 0.128158
15317 9 H 0.144308
15318 10 C -0.181716
15319 11 H 0.121665
15320 12 H 0.135752
15321 13 C -0.195447
15322 14 H 0.125696
15323 15 H 0.111394
15324 16 O -0.402191
15325 17 C -0.042498
15326 18 H 0.165769
15327 19 H 0.099304
15328 20 C -0.075801
15329 21 H 0.168081
15330 22 H 0.107846
15331 23 C -0.196147
15332 24 H 0.109102
15333 25 H 0.117591
15334 26 C -0.147553
15335 27 H 0.126441
15336 28 H 0.112036
15337 29 C -0.696480
15338 30 H 0.138541
15339 31 C -0.015476
15340 32 H 0.144470
15341 33 C 0.153733
15342 34 H 0.162278
15343 35 C 0.080192
15344 36 C -0.296509
15345 37 H 0.104250
15346 38 C -0.081711
15347 39 H 0.112865
15348 40 C -0.143890
15349 41 H 0.111300
15350 42 C -0.100648
15351 43 H 0.108844
15352 44 C -0.242831
15353 45 H 0.161813
15354 46 O -0.384232
15355 47 C -0.196293
15356 48 H 0.113791
15357 49 H 0.125894
15358 50 H 0.125944
15359 ----------------------------------------
15360 Sum of atomic charges = 0.000000
15361
15362 -----------------------------------------------------------------
15363 Cartesian Multipole Moments
15364 -----------------------------------------------------------------
15365 Charge (ESU x 10^10)
15366 0.0000
15367 Dipole Moment (Debye)
15368 X -3.4770 Y 2.0387 Z 5.7197
15369 Tot 6.9972
15370 Quadrupole Moments (Debye-Ang)
15371 XX -140.3210 XY -18.1085 YY -151.0860
15372 XZ -11.3503 YZ -6.4111 ZZ -161.9310
15373 Octopole Moments (Debye-Ang^2)
15374 XXX -100.1186 XXY 12.7519 XYY 7.9690
15375 YYY -63.3933 XXZ 57.1536 XYZ 32.9589
15376 YYZ 33.5730 XZZ 44.7170 YZZ -16.3808
15377 ZZZ 76.0866
15378 Hexadecapole Moments (Debye-Ang^3)
15379 XXXX -9016.6624 XXXY -149.0455 XXYY -1953.7266
15380 XYYY 200.3395 YYYY -2333.8210 XXXZ -506.3187
15381 XXYZ -53.3241 XYYZ -175.8512 YYYZ -81.2580
15382 XXZZ -1933.9631 XYZZ 17.1742 YYZZ -725.9900
15383 XZZZ -560.1582 YZZZ -117.0039 ZZZZ -1867.9872
15384 -----------------------------------------------------------------
15385 Calculating analytic gradient of the SCF energy
15386 Gradient of SCF Energy
15387 1 2 3 4 5 6
15388 1 0.0003937 -0.0008967 0.0017888 -0.0004028 -0.0000777 0.0000290
15389 2 -0.0000403 -0.0000860 -0.0011245 0.0000174 0.0000111 0.0000604
15390 3 -0.0002309 -0.0000546 0.0000069 -0.0000545 -0.0000700 -0.0000089
15391 7 8 9 10 11 12
15392 1 -0.0008811 0.0000791 -0.0000122 0.0001113 0.0000154 -0.0000175
15393 2 0.0009548 -0.0001066 -0.0001769 0.0001741 -0.0000392 0.0000348
15394 3 -0.0000592 -0.0000171 -0.0000178 0.0001977 -0.0000468 -0.0000323
15395 13 14 15 16 17 18
15396 1 0.0002413 0.0000208 0.0000153 -0.0004707 0.0004164 0.0000255
15397 2 -0.0001383 0.0000983 -0.0000516 0.0000059 0.0003212 0.0000152
15398 3 -0.0001386 0.0000291 0.0000190 0.0002463 0.0003034 -0.0001476
15399 19 20 21 22 23 24
15400 1 -0.0001076 0.0003384 0.0003550 -0.0000830 -0.0001469 0.0001035
15401 2 -0.0000216 -0.0001816 -0.0000111 0.0001755 -0.0000518 0.0001204
15402 3 -0.0000652 -0.0003047 0.0000330 -0.0000700 -0.0000916 0.0000252
15403 25 26 27 28 29 30
15404 1 0.0001776 -0.0005142 -0.0000894 0.0000657 0.0008558 -0.0000287
15405 2 0.0000926 -0.0000681 -0.0000443 -0.0000853 0.0011644 -0.0000544
15406 3 -0.0000401 -0.0000016 0.0001286 -0.0000657 0.0006490 -0.0002274
15407 31 32 33 34 35 36
15408 1 -0.0006689 -0.0002643 0.0000890 -0.0003311 -0.0003855 -0.0000481
15409 2 -0.0002615 -0.0003862 -0.0001546 -0.0005979 -0.0000187 0.0000823
15410 3 -0.0003618 -0.0000968 0.0005705 0.0000021 -0.0000840 0.0000152
15411 37 38 39 40 41 42
15412 1 -0.0001227 0.0001099 0.0000064 0.0000763 -0.0000509 -0.0001532
15413 2 0.0000899 0.0000118 -0.0000158 -0.0000081 -0.0000581 0.0000120
15414 3 -0.0000809 0.0001096 -0.0000136 -0.0000427 -0.0000525 0.0000734
15415 43 44 45 46 47 48
15416 1 -0.0000007 0.0001751 0.0000767 0.0002143 -0.0001360 0.0000461
15417 2 0.0000753 -0.0000443 0.0000412 0.0003024 -0.0001419 0.0000046
15418 3 -0.0000047 0.0000490 -0.0000416 -0.0002005 0.0002044 -0.0000004
15419 49 50
15420 1 -0.0000241 0.0000878
15421 2 0.0000764 0.0000266
15422 3 -0.0000141 0.0000754
15423 Max gradient component = 1.789E-03
15424 RMS gradient = 3.053E-04
15425 Gradient time: CPU 1852.97 s wall 118.97 s
15426
15427 Step 33 :
15428 Energy is -3702.2834843259
15429 Maximum Tolerance Converged?
15430 Gradient 7.55634738e-04 5.00000000e-05 false
15431 Displacement 1.49783568e-01 1.20000000e-03 false
15432 Energy change 2.12326265e-04 1.00000000e-06 false
15433
15434
15435 OPTIMIZATION CYCLE: 34
15436
15437 Scaling Magnitude of Eigenvalues
15438 Minimum: -25.00000000 Maximum: 25.00000000
15439 144 Hessian Eigenvalues to form next step
15440 0.00023615 0.00228934 0.00347042 0.00405919 0.00665227
15441 0.00690112 0.00804707 0.00949556 0.01063849 0.01097691
15442 0.01355862 0.01797086 0.01970434 0.01971805 0.02104062
15443 0.02149936 0.02241784 0.02247207 0.02295080 0.02309452
15444 0.02328975 0.02335041 0.02379287 0.02620316 0.02650398
15445 0.02719062 0.03014084 0.03255549 0.03394065 0.03611858
15446 0.03845564 0.04277733 0.04562503 0.04822458 0.05018512
15447 0.05067562 0.05125113 0.05315788 0.05397054 0.05472724
15448 0.05650575 0.05664422 0.05727108 0.05810166 0.05864565
15449 0.06196489 0.06222262 0.06275653 0.06389735 0.06438397
15450 0.06839816 0.06869108 0.06955953 0.07040145 0.07137706
15451 0.08764457 0.08830024 0.08893031 0.08930649 0.09064775
15452 0.09160607 0.09371044 0.09742879 0.09867092 0.10434329
15453 0.10617970 0.10662979 0.10972931 0.11405558 0.11496335
15454 0.12270057 0.12434789 0.13061079 0.14102714 0.15963166
15455 0.15998791 0.16005715 0.16069961 0.16103322 0.16316294
15456 0.16898449 0.17161510 0.17527465 0.18243571 0.19374204
15457 0.20254191 0.21054550 0.21296569 0.22006438 0.22084754
15458 0.23577536 0.25115176 0.27322849 0.27791472 0.28100087
15459 0.28207290 0.28338092 0.29243699 0.29831672 0.30112565
15460 0.32209002 0.32509837 0.32605607 0.32788039 0.33223371
15461 0.33517768 0.34221982 0.34319093 0.34386668 0.34464019
15462 0.34678027 0.34694923 0.34754063 0.34782526 0.34839798
15463 0.34940183 0.34946783 0.34984172 0.35002018 0.35046377
15464 0.35072329 0.35482909 0.35602098 0.35685057 0.35690940
15465 0.35701563 0.35870942 0.36450702 0.36793460 0.37093145
15466 0.37313962 0.37757416 0.38112930 0.39870669 0.41197623
15467 0.43193931 0.44316774 0.45804827 0.45880380 0.46785148
15468 0.49740655 0.51181549 0.52950015 0.61654585
15469
15470 Minimum Search taking a RFO step
15471 Searching for Lambda that minimizes along all modes
15472 Value of Lambda -0.00022188
15473 Norm of Stepsize 0.44266343
15474 RMS of Stepsize 0.03688862
15475
15476 Performing Iterative Coordinate Back-Transformation
15477
15478 Starting from Previous Position
15479
15480 iter: 0 rms: 1.0683476828e-01 maxdev: 3.4572128916e-01
15481 iter: 1 rms: 5.0282674180e-03 maxdev: 1.8208571586e-02
15482 iter: 2 rms: 1.3309430605e-05 maxdev: 5.9945481873e-05
15483 iter: 3 rms: 9.4571989514e-11 maxdev: 4.4455940438e-10 Success!
15484
15485 Finished Iterative Coordinate Back-Transformation
15486 ----------------------------------------------------------------
15487 Standard Nuclear Orientation (Angstroms)
15488 I Atom X Y Z
15489 ----------------------------------------------------------------
15490 1 Br -2.6997627919 -1.4063961030 -2.3696978609
15491 2 Mg -1.6616402831 0.1918195764 -0.8508446314
15492 3 O -3.2310473490 1.0083819540 0.2217461707
15493 4 C -4.3110610454 0.1627619170 0.6720668122
15494 5 H -4.1000333023 -0.8532105445 0.3409523793
15495 6 H -4.3396648582 0.2003840742 1.7640970090
15496 7 C -3.7500664105 2.2725388463 -0.2564304008
15497 8 H -3.1936952285 3.0707252437 0.2320371920
15498 9 H -3.5753258965 2.3257881873 -1.3336997878
15499 10 C -5.5547583474 0.7596188259 0.0461276305
15500 11 H -6.4588289908 0.5039088313 0.5960453511
15501 12 H -5.6563205659 0.4036735562 -0.9806287562
15502 13 C -5.2334844839 2.2524981897 0.0734221942
15503 14 H -5.8151051884 2.8321262326 -0.6410382921
15504 15 H -5.4093772176 2.6618348972 1.0700596952
15505 16 O -0.9881612489 -0.9218001214 0.7265616802
15506 17 C -0.4042030381 -0.2595406893 1.8726738931
15507 18 H -0.1174390148 0.7448360444 1.5624182195
15508 19 H -1.1655865846 -0.1989089240 2.6521921085
15509 20 C -0.4416059652 -2.2473077838 0.6161006877
15510 21 H -0.5282869343 -2.5517344572 -0.4252460010
15511 22 H -1.0384093485 -2.9240288759 1.2355854293
15512 23 C 0.7988020721 -1.1112624332 2.2902069852
15513 24 H 0.5877164248 -1.6422671645 3.2194426730
15514 25 H 1.6860111113 -0.4994206392 2.4388688033
15515 26 C 0.9730782479 -2.0971380827 1.1323781137
15516 27 H 1.6117168630 -1.6673766835 0.3603733102
15517 28 H 1.4051484258 -3.0457420292 1.4463488696
15518 29 C -0.3068974734 1.7724139336 -1.3940445244
15519 30 H -0.4408187151 2.6646610988 -0.7837761713
15520 31 C 0.9966311334 1.1483733151 -1.2558822734
15521 32 H 1.2695056686 0.4475549924 -2.0396828772
15522 33 C 1.8666012331 1.2749725853 -0.2355671263
15523 34 H -0.5597535587 1.9703030082 -2.4377751596
15524 35 C 3.1333423785 0.5509670549 -0.0729504106
15525 36 C 3.6765839139 -0.2629671234 -1.0766478729
15526 37 H 3.1797120245 -0.3471220597 -2.0341745804
15527 38 C 4.8508709975 -0.9629633523 -0.8749837308
15528 39 H 5.2426121224 -1.5826825579 -1.6724223373
15529 40 C 5.5341079683 -0.8700907418 0.3308569152
15530 41 H 6.4556226295 -1.4167456238 0.4838708987
15531 42 C 5.0200547436 -0.0599102657 1.3290114548
15532 43 H 5.5405561948 0.0313378086 2.2748016518
15533 44 C 3.8395152838 0.6394857433 1.1312365848
15534 45 H 3.4441455437 1.2618119998 1.9228325151
15535 46 O 1.5300650591 2.1239188386 0.8141568110
15536 47 C 2.0286965291 3.4364359093 0.6562529717
15537 48 H 1.7006607762 4.0152254260 1.5198855780
15538 49 H 3.1233650205 3.4410864693 0.6156094734
15539 50 H 1.6406575950 3.8944565746 -0.2587275307
15540 ----------------------------------------------------------------
15541 Molecular Point Group C1 NOp = 1
15542 Largest Abelian Subgroup C1 NOp = 1
15543 Nuclear Repulsion Energy = 2652.90974841 hartrees
15544 There are 103 alpha and 103 beta electrons
15545 Applying Cartesian multipole field
15546 Component Value
15547 --------- -----
15548 (2,0,0) 1.00000E-12
15549 (0,2,0) 2.00000E-11
15550 (0,0,2) -3.00000E-11
15551 Nucleus-field energy =-4.3775629378e-10 hartrees
15552 Requested basis set is def2-TZVP
15553 There are 367 shells and 893 basis functions
15554 A cutoff of 1.0D-12 yielded 44252 shell pairs
15555 There are 251406 function pairs ( 314821 Cartesian)
15556 Smallest overlap matrix eigenvalue = 7.20E-06
15557 Guess MOs from SCF MO coefficient file
15558
15559 -----------------------------------------------------------------------
15560 General SCF calculation program by
15561 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
15562 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
15563 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
15564 Bang C. Huynh
15565 -----------------------------------------------------------------------
15566 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
15567 Correlation: 1.0000 wB97X-D
15568 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
15569 Dispersion: Grimme D
15570 A restricted SCF calculation will be
15571 performed using DIIS
15572 SCF converges when DIIS error is below 1.0e-08
15573 ---------------------------------------
15574 Cycle Energy DIIS error
15575 ---------------------------------------
15576 1 -3702.2708105753 3.43e-04
15577 2 -3702.2829429930 5.29e-05
15578 3 -3702.2835914486 1.86e-05
15579 4 -3702.2836207962 1.48e-05
15580 5 -3702.2836378233 1.91e-06
15581 6 -3702.2836382849 6.92e-07
15582 7 -3702.2836383589 2.42e-07
15583 8 -3702.2836383661 6.03e-08
15584 9 -3702.2836383666 2.84e-08
15585 10 -3702.2836383668 7.21e-09 Convergence criterion met
15586 ---------------------------------------
15587 SCF time: CPU 6904.56s wall 445.00s
15588 SCF energy = -3702.28363837
15589 Total energy = -3702.28363837
15590
15591 --------------------------------------------------------------
15592
15593 Orbital Energies (a.u.)
15594 --------------------------------------------------------------
15595
15596 Alpha MOs
15597 -- Occupied --
15598 -483.04507 -62.59439 -56.38343 -56.38293 -56.38286 -46.92015
15599 -19.30549 -19.29796 -19.24974 -10.35912 -10.35516 -10.34470
15600 -10.34260 -10.31584 -10.31029 -10.30591 -10.30134 -10.29149
15601 -10.28905 -10.28792 -10.27671 -10.27662 -10.27331 -10.27196
15602 -10.27193 -10.27056 -10.22694 -8.73562 -6.55082 -6.54912
15603 -6.54890 -3.18025 -2.65575 -2.65521 -2.65504 -2.65366
15604 -2.65365 -1.91241 -1.91156 -1.90889 -1.18400 -1.17622
15605 -1.13826 -0.95141 -0.91801 -0.89991 -0.87923 -0.87204
15606 -0.85836 -0.83725 -0.83194 -0.78601 -0.78313 -0.73184
15607 -0.72129 -0.71909 -0.71070 -0.70327 -0.69291 -0.67453
15608 -0.63333 -0.62593 -0.62262 -0.61891 -0.60862 -0.60700
15609 -0.55725 -0.55681 -0.55525 -0.54930 -0.54622 -0.54035
15610 -0.52408 -0.52321 -0.52099 -0.51476 -0.50891 -0.50361
15611 -0.49010 -0.48328 -0.46718 -0.46198 -0.45749 -0.45485
15612 -0.45319 -0.44862 -0.44206 -0.44140 -0.43833 -0.42358
15613 -0.42064 -0.41637 -0.40184 -0.39256 -0.38777 -0.37296
15614 -0.35363 -0.34723 -0.32893 -0.32296 -0.32252 -0.32055
15615 -0.23727
15616 -- Virtual --
15617 0.04575 0.06751 0.07570 0.09992 0.10151 0.11564
15618 0.11803 0.12585 0.13150 0.13434 0.13631 0.14266
15619 0.14755 0.15103 0.15440 0.15680 0.15940 0.15981
15620 0.17054 0.17291 0.17667 0.18079 0.18270 0.18769
15621 0.19196 0.19273 0.19670 0.19970 0.20357 0.20671
15622 0.20941 0.21389 0.21730 0.22265 0.22802 0.23249
15623 0.23626 0.24011 0.24504 0.24720 0.25337 0.26088
15624 0.26189 0.26480 0.26940 0.27224 0.27492 0.28093
15625 0.28280 0.28664 0.29137 0.29378 0.29653 0.29834
15626 0.30556 0.31171 0.31622 0.31960 0.32579 0.32894
15627 0.33386 0.33660 0.34693 0.34808 0.35024 0.35561
15628 0.35683 0.36895 0.37372 0.37713 0.38144 0.38334
15629 0.38944 0.39790 0.40155 0.40321 0.40760 0.41206
15630 0.41567 0.41761 0.42643 0.42916 0.43093 0.44022
15631 0.44438 0.44526 0.45255 0.45552 0.45927 0.46093
15632 0.46289 0.46560 0.47075 0.47403 0.47708 0.47762
15633 0.48028 0.48356 0.48709 0.49011 0.49057 0.49335
15634 0.49598 0.50015 0.50178 0.50424 0.50817 0.51033
15635 0.51311 0.51663 0.51974 0.52104 0.52304 0.52755
15636 0.52840 0.53403 0.53466 0.53859 0.54193 0.54667
15637 0.54969 0.55223 0.55607 0.55959 0.56453 0.56712
15638 0.57232 0.57418 0.57685 0.57828 0.58406 0.58479
15639 0.59215 0.60047 0.60500 0.60924 0.61116 0.61993
15640 0.62700 0.63077 0.63947 0.64321 0.64645 0.65303
15641 0.65812 0.66740 0.67298 0.67801 0.68445 0.68890
15642 0.69300 0.70154 0.71738 0.72063 0.72724 0.73296
15643 0.74250 0.74508 0.75065 0.75819 0.76451 0.76567
15644 0.77284 0.77764 0.78251 0.78928 0.79319 0.80409
15645 0.80615 0.80763 0.81317 0.82389 0.83086 0.84105
15646 0.84882 0.85126 0.85801 0.86587 0.86701 0.87555
15647 0.88141 0.88491 0.88658 0.89065 0.90145 0.90505
15648 0.90880 0.91232 0.92202 0.92660 0.93248 0.94079
15649 0.95083 0.95427 0.95462 0.95694 0.96474 0.96892
15650 0.97466 0.97743 0.98668 0.98881 0.99424 0.99866
15651 1.00565 1.01358 1.01596 1.02664 1.03771 1.04584
15652 1.05591 1.05980 1.06921 1.07821 1.07986 1.08739
15653 1.09446 1.09997 1.11036 1.11818 1.12290 1.12660
15654 1.13451 1.14287 1.14729 1.15328 1.16298 1.16486
15655 1.17164 1.17301 1.18014 1.18215 1.19131 1.20209
15656 1.20450 1.21590 1.22164 1.22955 1.23563 1.24071
15657 1.25184 1.25411 1.26014 1.26450 1.27487 1.27953
15658 1.29130 1.29736 1.30169 1.30241 1.31075 1.32020
15659 1.32112 1.33679 1.34397 1.35118 1.35424 1.36089
15660 1.37131 1.37912 1.38613 1.39239 1.39972 1.40936
15661 1.41397 1.42680 1.42829 1.46058 1.46680 1.48497
15662 1.49466 1.50660 1.52302 1.53085 1.53572 1.54406
15663 1.55127 1.55594 1.55890 1.57009 1.57751 1.58258
15664 1.58580 1.59914 1.60120 1.60925 1.61411 1.62046
15665 1.62426 1.62756 1.63194 1.63679 1.64104 1.64524
15666 1.65108 1.65429 1.65968 1.66677 1.67101 1.67328
15667 1.67644 1.68279 1.68707 1.69023 1.69226 1.69953
15668 1.70533 1.70665 1.71501 1.71914 1.72118 1.72840
15669 1.74114 1.74483 1.74780 1.75214 1.76163 1.76373
15670 1.77061 1.77412 1.78023 1.78976 1.79577 1.79902
15671 1.80641 1.80880 1.81475 1.81821 1.82160 1.82508
15672 1.83503 1.83739 1.83990 1.85222 1.85351 1.85485
15673 1.87023 1.87242 1.87769 1.88179 1.88690 1.89385
15674 1.89879 1.91588 1.91992 1.92711 1.93128 1.93666
15675 1.94051 1.94921 1.95725 1.96064 1.96798 1.97141
15676 1.98637 1.99128 1.99640 2.01080 2.02275 2.03200
15677 2.04203 2.04905 2.05008 2.06323 2.07735 2.08477
15678 2.08700 2.09398 2.10531 2.10966 2.11273 2.12681
15679 2.13333 2.13520 2.14760 2.15655 2.16066 2.16328
15680 2.16992 2.18054 2.18227 2.19271 2.20144 2.20981
15681 2.22439 2.22907 2.24238 2.24616 2.25465 2.26039
15682 2.26489 2.27220 2.27588 2.28697 2.29194 2.30982
15683 2.31506 2.32063 2.32228 2.32641 2.35152 2.35717
15684 2.36653 2.38692 2.39186 2.40192 2.40907 2.41532
15685 2.42156 2.43177 2.43718 2.44313 2.45240 2.46684
15686 2.46859 2.47555 2.48304 2.49044 2.49427 2.50474
15687 2.50916 2.51630 2.53047 2.53198 2.53740 2.54724
15688 2.55371 2.55933 2.56737 2.57388 2.58183 2.59871
15689 2.60278 2.60630 2.61206 2.61619 2.62454 2.62834
15690 2.63762 2.64130 2.64922 2.65701 2.65811 2.66421
15691 2.67527 2.68351 2.68736 2.69482 2.69611 2.70022
15692 2.70603 2.71409 2.72051 2.72823 2.72979 2.73662
15693 2.74014 2.74748 2.75281 2.75673 2.76766 2.77190
15694 2.77638 2.78036 2.78910 2.79400 2.80096 2.80307
15695 2.81102 2.81443 2.81950 2.82379 2.83090 2.83719
15696 2.84236 2.84907 2.85123 2.85657 2.86507 2.87015
15697 2.87758 2.88019 2.88177 2.89331 2.90091 2.90394
15698 2.90865 2.91988 2.92641 2.93621 2.94760 2.95001
15699 2.95613 2.96258 2.96722 2.97453 2.98015 2.98996
15700 2.99881 3.00237 3.00598 3.02721 3.03376 3.03586
15701 3.04917 3.05629 3.06427 3.07700 3.09073 3.10742
15702 3.11223 3.12807 3.13026 3.13293 3.13843 3.14596
15703 3.16175 3.16563 3.17295 3.17555 3.18503 3.19793
15704 3.20175 3.21093 3.21806 3.22125 3.22307 3.23536
15705 3.23574 3.24266 3.24858 3.25398 3.26279 3.26658
15706 3.27512 3.28023 3.29153 3.29897 3.30036 3.30580
15707 3.31342 3.31997 3.32221 3.32706 3.33480 3.33858
15708 3.34070 3.34462 3.34866 3.35657 3.35757 3.36491
15709 3.36834 3.37478 3.38672 3.39347 3.39927 3.40744
15710 3.40873 3.41576 3.42010 3.42872 3.43062 3.43681
15711 3.43949 3.44538 3.45132 3.45842 3.46951 3.47246
15712 3.47970 3.48505 3.50132 3.50627 3.51288 3.51722
15713 3.52160 3.52388 3.52955 3.53842 3.54184 3.55561
15714 3.55904 3.56450 3.57616 3.58623 3.59181 3.59362
15715 3.60045 3.60728 3.62068 3.62417 3.63082 3.63605
15716 3.64429 3.64905 3.65360 3.66431 3.67286 3.68026
15717 3.69164 3.69616 3.69902 3.70055 3.70771 3.72578
15718 3.72747 3.75033 3.75184 3.76477 3.78347 3.78417
15719 3.79121 3.79836 3.81482 3.81765 3.83030 3.83911
15720 3.84777 3.85589 3.86550 3.87220 3.88942 3.89585
15721 3.90423 3.91864 3.92007 3.93503 3.95396 3.98515
15722 3.99959 4.02013 4.02374 4.03732 4.05610 4.05773
15723 4.06592 4.07315 4.08584 4.08809 4.09197 4.10904
15724 4.12587 4.13179 4.14908 4.16247 4.17455 4.17659
15725 4.18611 4.19590 4.22144 4.23632 4.24006 4.25024
15726 4.25647 4.26085 4.27768 4.28373 4.29247 4.30603
15727 4.31023 4.31311 4.31752 4.33067 4.33399 4.33798
15728 4.35174 4.36122 4.36543 4.38134 4.39207 4.39646
15729 4.40635 4.41989 4.43472 4.44024 4.44383 4.45139
15730 4.45377 4.46364 4.47349 4.48211 4.52967 4.55833
15731 4.57768 4.58372 4.59678 4.60834 4.61108 4.64876
15732 4.65835 4.67094 4.68460 4.70212 4.73570 4.74364
15733 4.76193 4.77605 4.80022 4.80276 4.80370 4.81806
15734 4.82801 4.84380 4.86815 4.87911 4.89743 4.95372
15735 4.96466 4.97910 4.99817 5.00198 5.01568 5.03610
15736 5.05869 5.06508 5.08983 5.16708 5.19879 5.25185
15737 5.37055 5.40974 5.41300 5.46174 5.46680 5.50505
15738 5.50707 5.51544 5.55199 5.59297 5.65889 5.71720
15739 5.74742 5.82025 5.82557 5.83784 5.86185 5.89804
15740 5.92344 5.95483 6.11739 6.14903 6.16614 6.18139
15741 6.20455 6.27559 6.38204 6.43382 6.65032 6.66006
15742 6.68210 6.70929 6.71755 6.85099 6.87024 6.90629
15743 6.91664 6.93508 6.95761 7.01290 7.03740 7.18321
15744 7.24843 7.25989 7.30813 7.34915 7.38314 7.40783
15745 7.75420 22.34571 22.40394 22.45961 22.52145 22.56478
15746 22.57541 22.61003 22.64240 22.66226 22.68713 22.72502
15747 22.75744 22.77370 22.86503 22.97749 23.01839 23.22302
15748 23.49537 44.21356 44.29802 44.49512
15749 --------------------------------------------------------------
15750
15751 Ground-State Mulliken Net Atomic Charges
15752
15753 Atom Charge (a.u.)
15754 ----------------------------------------
15755 1 Br -0.568622
15756 2 Mg 0.784503
15757 3 O -0.380981
15758 4 C -0.066177
15759 5 H 0.165704
15760 6 H 0.107965
15761 7 C -0.063918
15762 8 H 0.128672
15763 9 H 0.145042
15764 10 C -0.185546
15765 11 H 0.121023
15766 12 H 0.138746
15767 13 C -0.193612
15768 14 H 0.125427
15769 15 H 0.110994
15770 16 O -0.403920
15771 17 C -0.044641
15772 18 H 0.166711
15773 19 H 0.099693
15774 20 C -0.077621
15775 21 H 0.167816
15776 22 H 0.108390
15777 23 C -0.201230
15778 24 H 0.109269
15779 25 H 0.120344
15780 26 C -0.145773
15781 27 H 0.124612
15782 28 H 0.112997
15783 29 C -0.686022
15784 30 H 0.137508
15785 31 C -0.018425
15786 32 H 0.140308
15787 33 C 0.156408
15788 34 H 0.163100
15789 35 C 0.083764
15790 36 C -0.293941
15791 37 H 0.105542
15792 38 C -0.081766
15793 39 H 0.112637
15794 40 C -0.143961
15795 41 H 0.111417
15796 42 C -0.098932
15797 43 H 0.109049
15798 44 C -0.249170
15799 45 H 0.161735
15800 46 O -0.384386
15801 47 C -0.196505
15802 48 H 0.113785
15803 49 H 0.125917
15804 50 H 0.126074
15805 ----------------------------------------
15806 Sum of atomic charges = 0.000000
15807
15808 -----------------------------------------------------------------
15809 Cartesian Multipole Moments
15810 -----------------------------------------------------------------
15811 Charge (ESU x 10^10)
15812 0.0000
15813 Dipole Moment (Debye)
15814 X -3.1686 Y 1.9248 Z 5.6931
15815 Tot 6.7938
15816 Quadrupole Moments (Debye-Ang)
15817 XX -142.2546 XY -18.4269 YY -150.6010
15818 XZ -12.3814 YZ -6.1547 ZZ -161.8257
15819 Octopole Moments (Debye-Ang^2)
15820 XXX -82.4352 XXY 13.1238 XYY 9.0679
15821 YYY -68.1117 XXZ 61.1174 XYZ 33.1059
15822 YYZ 32.3537 XZZ 48.6389 YZZ -18.4469
15823 ZZZ 75.8388
15824 Hexadecapole Moments (Debye-Ang^3)
15825 XXXX -9130.1442 XXXY -173.9017 XXYY -1969.6972
15826 XYYY 192.6018 YYYY -2313.7350 XXXZ -542.6006
15827 XXYZ -54.5172 XYYZ -178.4612 YYYZ -69.2149
15828 XXZZ -1947.1692 XYZZ 14.4059 YYZZ -722.8480
15829 XZZZ -573.2874 YZZZ -103.0770 ZZZZ -1862.0038
15830 -----------------------------------------------------------------
15831 Calculating analytic gradient of the SCF energy
15832 Gradient of SCF Energy
15833 1 2 3 4 5 6
15834 1 0.0005800 -0.0006402 0.0010773 -0.0004065 -0.0000842 0.0000540
15835 2 -0.0000326 0.0000141 -0.0010630 0.0001176 0.0000308 0.0000025
15836 3 -0.0001226 -0.0009915 0.0008474 0.0001102 -0.0001061 -0.0000283
15837 7 8 9 10 11 12
15838 1 -0.0005117 0.0000615 -0.0000422 0.0000765 -0.0000093 -0.0000720
15839 2 0.0008906 -0.0000623 -0.0000443 0.0001570 -0.0000558 -0.0000100
15840 3 -0.0003329 -0.0001185 0.0000492 0.0000908 -0.0000542 -0.0000166
15841 13 14 15 16 17 18
15842 1 0.0002405 0.0000117 0.0000339 0.0000612 -0.0003367 -0.0000447
15843 2 -0.0001832 0.0000687 -0.0000524 0.0001542 0.0001962 0.0000363
15844 3 -0.0001437 0.0000542 0.0000478 0.0001335 -0.0001341 0.0000311
15845 19 20 21 22 23 24
15846 1 0.0000511 0.0000215 0.0000164 -0.0001290 0.0003960 -0.0000279
15847 2 0.0000231 -0.0003533 0.0000622 0.0000227 -0.0003372 0.0000245
15848 3 -0.0000982 0.0000700 -0.0000092 -0.0000335 0.0000125 0.0000832
15849 25 26 27 28 29 30
15850 1 0.0000410 -0.0004750 0.0000308 0.0001688 0.0009794 0.0000613
15851 2 -0.0000495 0.0001930 0.0000172 0.0001405 0.0013440 -0.0002503
15852 3 0.0000782 0.0002593 0.0000099 -0.0001838 0.0005478 -0.0001341
15853 31 32 33 34 35 36
15854 1 -0.0007636 -0.0005010 0.0001764 -0.0003909 -0.0000452 0.0001411
15855 2 -0.0002351 -0.0002416 -0.0002340 -0.0007056 0.0006299 -0.0001800
15856 3 -0.0002543 0.0001068 0.0005209 0.0000512 -0.0002968 -0.0000194
15857 37 38 39 40 41 42
15858 1 0.0000652 -0.0000165 0.0000163 0.0000101 -0.0000124 -0.0001679
15859 2 -0.0000477 -0.0000050 0.0000290 0.0000209 -0.0000031 0.0001017
15860 3 0.0000751 0.0001219 -0.0000203 -0.0001305 0.0000032 0.0000103
15861 43 44 45 46 47 48
15862 1 0.0000210 0.0002733 -0.0000488 0.0001419 -0.0002639 0.0000822
15863 2 -0.0000070 -0.0001878 0.0000049 -0.0001077 0.0000556 0.0001056
15864 3 -0.0000150 0.0000589 -0.0000108 -0.0003211 0.0001508 -0.0000099
15865 49 50
15866 1 -0.0000535 0.0001529
15867 2 0.0000138 -0.0000079
15868 3 -0.0000199 0.0000809
15869 Max gradient component = 1.344E-03
15870 RMS gradient = 3.015E-04
15871 Gradient time: CPU 1847.61 s wall 118.62 s
15872
15873 Step 34 :
15874 Energy is -3702.2836383668
15875 Maximum Tolerance Converged?
15876 Gradient 1.08808289e-03 5.00000000e-05 false
15877 Displacement 1.48999258e-01 1.20000000e-03 false
15878 Energy change 1.54040933e-04 1.00000000e-06 false
15879
15880
15881 OPTIMIZATION CYCLE: 35
15882
15883 Scaling Magnitude of Eigenvalues
15884 Minimum: -25.00000000 Maximum: 25.00000000
15885 144 Hessian Eigenvalues to form next step
15886 0.00028208 0.00193667 0.00307815 0.00407462 0.00631138
15887 0.00668494 0.00835815 0.00951133 0.01097096 0.01098931
15888 0.01403111 0.01797085 0.01955691 0.02014671 0.02105595
15889 0.02151231 0.02241254 0.02247575 0.02288172 0.02307124
15890 0.02316909 0.02331093 0.02362876 0.02626160 0.02655318
15891 0.02718214 0.02984295 0.03089868 0.03290120 0.03631354
15892 0.03840751 0.04203287 0.04604919 0.04781037 0.04826162
15893 0.05064541 0.05103195 0.05314913 0.05341382 0.05436124
15894 0.05531576 0.05679677 0.05717473 0.05812488 0.05865978
15895 0.06135475 0.06231633 0.06290692 0.06386771 0.06461228
15896 0.06823626 0.06865805 0.06955812 0.07041897 0.07137771
15897 0.08763567 0.08822008 0.08853004 0.08929911 0.09056527
15898 0.09161513 0.09181800 0.09561210 0.09808387 0.10417031
15899 0.10472457 0.10652711 0.10962328 0.11403965 0.11472017
15900 0.12288054 0.12436265 0.13070207 0.14299741 0.15964846
15901 0.15998763 0.16007784 0.16077278 0.16106984 0.16314734
15902 0.16890797 0.17182487 0.17532871 0.18242300 0.19519844
15903 0.20221440 0.21092407 0.21405651 0.22011382 0.22082074
15904 0.23574558 0.25125983 0.27315168 0.27846923 0.27896336
15905 0.28211117 0.28329160 0.29134603 0.29822936 0.30218140
15906 0.32208785 0.32600224 0.32692552 0.32906537 0.33230738
15907 0.34002576 0.34221980 0.34325550 0.34386571 0.34468396
15908 0.34657534 0.34695375 0.34754036 0.34789983 0.34839590
15909 0.34944672 0.34953140 0.34994337 0.35005065 0.35046293
15910 0.35073608 0.35489020 0.35611162 0.35685064 0.35690948
15911 0.35701474 0.35870792 0.36452622 0.36477897 0.37132937
15912 0.37493641 0.37730871 0.38125199 0.40086576 0.41255727
15913 0.44261594 0.44576253 0.45816394 0.46020808 0.46833694
15914 0.49727013 0.51235700 0.53061648 0.61310301
15915
15916 Minimum Search taking a RFO step
15917 Searching for Lambda that minimizes along all modes
15918 Value of Lambda -0.00021805
15919 Norm of Stepsize 0.33366333
15920 RMS of Stepsize 0.02780528
15921
15922 Performing Iterative Coordinate Back-Transformation
15923
15924 Starting from Previous Position
15925
15926 iter: 0 rms: 7.9788874784e-02 maxdev: 2.8840940199e-01
15927 iter: 1 rms: 3.7134115037e-03 maxdev: 1.5199243858e-02
15928 iter: 2 rms: 6.4406983269e-06 maxdev: 3.8131992023e-05
15929 iter: 3 rms: 2.1250443516e-11 maxdev: 1.0747392130e-10 Success!
15930
15931 Finished Iterative Coordinate Back-Transformation
15932 ----------------------------------------------------------------
15933 Standard Nuclear Orientation (Angstroms)
15934 I Atom X Y Z
15935 ----------------------------------------------------------------
15936 1 Br -2.8171068390 -1.3439761136 -2.3234403466
15937 2 Mg -1.6719016304 0.2257882218 -0.8526101308
15938 3 O -3.2095144036 1.0730070469 0.2686385745
15939 4 C -4.2611343191 0.2161859309 0.7616653296
15940 5 H -4.0123498472 -0.8088022597 0.4901153012
15941 6 H -4.2966718162 0.3133223831 1.8498668592
15942 7 C -3.7703800196 2.2863659553 -0.2838660963
15943 8 H -3.2471090466 3.1316765552 0.1601644118
15944 9 H -3.5926863059 2.2844354277 -1.3624814835
15945 10 C -5.5225812241 0.7297401505 0.0982800626
15946 11 H -6.4196429029 0.4754986689 0.6603592741
15947 12 H -5.6049127707 0.3091098130 -0.9054534549
15948 13 C -5.2555548452 2.2324243171 0.0372431532
15949 14 H -5.8519843098 2.7452494064 -0.7150171404
15950 15 H -5.4541442209 2.6951541231 1.0058699013
15951 16 O -1.0094578008 -0.9132548756 0.7178456820
15952 17 C -0.3890241653 -0.2829960554 1.8621236785
15953 18 H -0.0926162352 0.7226034838 1.5655548992
15954 19 H -1.1316764421 -0.2241297500 2.6597540437
15955 20 C -0.4926852322 -2.2475863669 0.5794757511
15956 21 H -0.6160939290 -2.5405965693 -0.4615805193
15957 22 H -1.0835636467 -2.9199240678 1.2096696721
15958 23 C 0.8068772815 -1.1639391972 2.2377965122
15959 24 H 0.6023308169 -1.7113120537 3.1591601359
15960 25 H 1.7081252945 -0.5727280762 2.3821486105
15961 26 C 0.9385527994 -2.1303194095 1.0586469130
15962 27 H 1.5620368166 -1.6950422274 0.2767234789
15963 28 H 1.3636821941 -3.0905887843 1.3452494635
15964 29 C -0.2852503252 1.7663177015 -1.4185462580
15965 30 H -0.4232614145 2.6646161658 -0.8171689746
15966 31 C 1.0215500216 1.1483639083 -1.2637486666
15967 32 H 1.3065282841 0.4458290344 -2.0414427672
15968 33 C 1.8791929727 1.2817808484 -0.2354813958
15969 34 H -0.5205186974 1.9602473418 -2.4671317550
15970 35 C 3.1452517008 0.5585277453 -0.0561735147
15971 36 C 3.6997044154 -0.2559981092 -1.0524065242
15972 37 H 3.2133052279 -0.3414603703 -2.0153009686
15973 38 C 4.8735435375 -0.9532290673 -0.8369817655
15974 39 H 5.2752422611 -1.5734347146 -1.6290120172
15975 40 C 5.5435119707 -0.8560317294 0.3757661623
15976 41 H 6.4655113888 -1.3988470020 0.5396968852
15977 42 C 5.0171119980 -0.0456409734 1.3674996455
15978 43 H 5.5271528201 0.0468632923 2.3188446009
15979 44 C 3.8369539092 0.6504104510 1.1559811187
15980 45 H 3.4298067203 1.2718161562 1.9424338104
15981 46 O 1.5303338738 2.1318929016 0.8088032554
15982 47 C 2.0179757836 3.4483852660 0.6476910598
15983 48 H 1.6723965316 4.0296772766 1.5027273057
15984 49 H 3.1129631445 3.4637490509 0.6212821228
15985 50 H 1.6366267438 3.8960840265 -0.2752341590
15986 ----------------------------------------------------------------
15987 Molecular Point Group C1 NOp = 1
15988 Largest Abelian Subgroup C1 NOp = 1
15989 Nuclear Repulsion Energy = 2653.32537832 hartrees
15990 There are 103 alpha and 103 beta electrons
15991 Applying Cartesian multipole field
15992 Component Value
15993 --------- -----
15994 (2,0,0) 1.00000E-12
15995 (0,2,0) 2.00000E-11
15996 (0,0,2) -3.00000E-11
15997 Nucleus-field energy = 4.2892249334e-10 hartrees
15998 Requested basis set is def2-TZVP
15999 There are 367 shells and 893 basis functions
16000 A cutoff of 1.0D-12 yielded 44242 shell pairs
16001 There are 251288 function pairs ( 314619 Cartesian)
16002 Smallest overlap matrix eigenvalue = 7.21E-06
16003 Guess MOs from SCF MO coefficient file
16004
16005 -----------------------------------------------------------------------
16006 General SCF calculation program by
16007 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
16008 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
16009 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
16010 Bang C. Huynh
16011 -----------------------------------------------------------------------
16012 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
16013 Correlation: 1.0000 wB97X-D
16014 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
16015 Dispersion: Grimme D
16016 A restricted SCF calculation will be
16017 performed using DIIS
16018 SCF converges when DIIS error is below 1.0e-08
16019 ---------------------------------------
16020 Cycle Energy DIIS error
16021 ---------------------------------------
16022 1 -3702.2751904097 2.66e-04
16023 2 -3702.2832848795 4.38e-05
16024 3 -3702.2837202913 1.59e-05
16025 4 -3702.2837403757 1.13e-05
16026 5 -3702.2837504531 1.79e-06
16027 6 -3702.2837507851 5.44e-07
16028 7 -3702.2837508282 1.81e-07
16029 8 -3702.2837508324 5.93e-08
16030 9 -3702.2837508330 2.51e-08
16031 10 -3702.2837508333 7.90e-09 Convergence criterion met
16032 ---------------------------------------
16033 SCF time: CPU 6847.46s wall 442.00s
16034 SCF energy = -3702.28375083
16035 Total energy = -3702.28375083
16036
16037 --------------------------------------------------------------
16038
16039 Orbital Energies (a.u.)
16040 --------------------------------------------------------------
16041
16042 Alpha MOs
16043 -- Occupied --
16044 -483.04578 -62.59510 -56.38415 -56.38365 -56.38358 -46.92099
16045 -19.30437 -19.29850 -19.25008 -10.35816 -10.35396 -10.34524
16046 -10.34274 -10.31616 -10.30897 -10.30398 -10.30195 -10.29161
16047 -10.28984 -10.28832 -10.27723 -10.27706 -10.27386 -10.27245
16048 -10.27208 -10.27104 -10.22733 -8.73634 -6.55154 -6.54984
16049 -6.54962 -3.18100 -2.65647 -2.65594 -2.65576 -2.65438
16050 -2.65437 -1.91320 -1.91229 -1.90955 -1.18320 -1.17690
16051 -1.13863 -0.95190 -0.91635 -0.90050 -0.87960 -0.87095
16052 -0.85853 -0.83767 -0.83221 -0.78633 -0.78394 -0.73213
16053 -0.71990 -0.71779 -0.71125 -0.70349 -0.69336 -0.67498
16054 -0.63262 -0.62474 -0.62291 -0.61898 -0.60905 -0.60707
16055 -0.55722 -0.55628 -0.55558 -0.54962 -0.54521 -0.54062
16056 -0.52449 -0.52252 -0.52109 -0.51502 -0.50901 -0.50398
16057 -0.49062 -0.48148 -0.46662 -0.46107 -0.45778 -0.45470
16058 -0.45172 -0.44870 -0.44174 -0.44056 -0.43847 -0.42422
16059 -0.42103 -0.41676 -0.40230 -0.39197 -0.38774 -0.37343
16060 -0.35436 -0.34746 -0.32948 -0.32371 -0.32294 -0.32126
16061 -0.23846
16062 -- Virtual --
16063 0.04544 0.06698 0.07635 0.09971 0.10208 0.11602
16064 0.11770 0.12571 0.13140 0.13427 0.13676 0.14300
16065 0.14786 0.15066 0.15469 0.15677 0.15952 0.16035
16066 0.17075 0.17216 0.17664 0.18142 0.18276 0.18763
16067 0.19128 0.19392 0.19654 0.19978 0.20386 0.20578
16068 0.20993 0.21432 0.21771 0.22185 0.22832 0.23326
16069 0.23532 0.23968 0.24524 0.24799 0.25302 0.26091
16070 0.26179 0.26438 0.26935 0.27183 0.27470 0.28148
16071 0.28299 0.28815 0.29078 0.29394 0.29678 0.29879
16072 0.30692 0.31156 0.31528 0.32042 0.32620 0.32874
16073 0.33446 0.33678 0.34460 0.34597 0.35052 0.35618
16074 0.35736 0.36877 0.37333 0.37775 0.37967 0.38216
16075 0.39035 0.39686 0.40309 0.40403 0.40628 0.41197
16076 0.41671 0.41827 0.42629 0.42960 0.43064 0.44093
16077 0.44259 0.44537 0.45239 0.45622 0.45998 0.46144
16078 0.46249 0.46503 0.46979 0.47268 0.47604 0.47820
16079 0.48055 0.48345 0.48656 0.49120 0.49167 0.49242
16080 0.49570 0.50051 0.50167 0.50428 0.50950 0.51125
16081 0.51368 0.51612 0.52020 0.52104 0.52387 0.52772
16082 0.52797 0.53387 0.53528 0.53781 0.54419 0.54599
16083 0.54987 0.55158 0.55592 0.55990 0.56516 0.56717
16084 0.57348 0.57548 0.57765 0.57975 0.58427 0.58606
16085 0.59473 0.60017 0.60427 0.60947 0.61011 0.61800
16086 0.62748 0.63250 0.63772 0.64273 0.64557 0.65312
16087 0.65961 0.66652 0.67265 0.67972 0.68311 0.68853
16088 0.69422 0.70038 0.71367 0.71723 0.72621 0.73082
16089 0.73982 0.74378 0.75080 0.75968 0.76306 0.76338
16090 0.77057 0.77748 0.78062 0.78566 0.79331 0.80120
16091 0.80433 0.80679 0.81068 0.82148 0.83227 0.84299
16092 0.84801 0.85034 0.85685 0.86440 0.86613 0.87488
16093 0.88087 0.88517 0.88751 0.88925 0.89955 0.90848
16094 0.90976 0.91205 0.92137 0.92760 0.93394 0.93852
16095 0.95136 0.95400 0.95485 0.95746 0.96639 0.97001
16096 0.97812 0.97890 0.98615 0.98792 0.99478 0.99772
16097 1.00611 1.01363 1.01625 1.02764 1.03723 1.04679
16098 1.05767 1.06005 1.06800 1.07645 1.07756 1.08667
16099 1.09453 1.09851 1.11147 1.11892 1.12238 1.12800
16100 1.13437 1.14205 1.14615 1.15120 1.16190 1.16561
16101 1.17139 1.17408 1.17864 1.18373 1.19365 1.20336
16102 1.20690 1.21774 1.22496 1.22678 1.23341 1.23890
16103 1.25143 1.25358 1.25944 1.26252 1.27443 1.27728
16104 1.29082 1.29771 1.30090 1.30420 1.31078 1.31861
16105 1.32246 1.33515 1.34272 1.34919 1.35489 1.36135
16106 1.36961 1.37888 1.38611 1.38850 1.39578 1.40650
16107 1.41374 1.42466 1.42808 1.46085 1.46587 1.48394
16108 1.49249 1.50641 1.52329 1.53064 1.53779 1.54339
16109 1.55340 1.55700 1.56006 1.57071 1.57715 1.58095
16110 1.58604 1.59870 1.60057 1.61025 1.61350 1.62065
16111 1.62470 1.62888 1.62935 1.63790 1.64034 1.64439
16112 1.64914 1.65728 1.65931 1.66687 1.67207 1.67264
16113 1.67611 1.68454 1.68651 1.69087 1.69388 1.69953
16114 1.70388 1.70739 1.71471 1.71911 1.71916 1.72891
16115 1.74258 1.74373 1.74756 1.75062 1.76171 1.76392
16116 1.77105 1.77559 1.78040 1.79077 1.79430 1.79868
16117 1.80632 1.80928 1.81488 1.81674 1.82191 1.82579
16118 1.83394 1.83653 1.84301 1.85059 1.85248 1.85493
16119 1.87087 1.87343 1.87779 1.88642 1.88845 1.89355
16120 1.90333 1.91521 1.91909 1.92616 1.92919 1.93252
16121 1.93844 1.94808 1.95491 1.96185 1.96665 1.97245
16122 1.98569 1.99138 1.99247 2.01118 2.02352 2.03129
16123 2.04232 2.04906 2.05005 2.06290 2.07614 2.08424
16124 2.08674 2.09450 2.10338 2.10867 2.11271 2.12680
16125 2.13259 2.13806 2.14732 2.15579 2.16083 2.16417
16126 2.16806 2.17956 2.18432 2.19369 2.20006 2.21156
16127 2.22159 2.22777 2.24261 2.24711 2.25626 2.25933
16128 2.26314 2.27079 2.27587 2.28717 2.29186 2.30864
16129 2.31589 2.32025 2.32267 2.32904 2.35060 2.35398
16130 2.36298 2.38432 2.39247 2.39975 2.40820 2.41747
16131 2.41934 2.43088 2.43530 2.44545 2.45340 2.46506
16132 2.46818 2.47491 2.48363 2.49104 2.49240 2.50612
16133 2.50797 2.51636 2.52939 2.53206 2.53646 2.54595
16134 2.55094 2.55839 2.56948 2.57407 2.58155 2.59984
16135 2.60270 2.60630 2.61309 2.61762 2.62366 2.63400
16136 2.63810 2.64226 2.65319 2.65600 2.65897 2.66489
16137 2.67787 2.68401 2.68743 2.69589 2.69633 2.69988
16138 2.70593 2.71448 2.72166 2.72845 2.73240 2.73791
16139 2.74136 2.74615 2.75441 2.75578 2.76744 2.76994
16140 2.77618 2.78019 2.78771 2.79134 2.80098 2.80288
16141 2.81183 2.81354 2.81960 2.82228 2.82919 2.83724
16142 2.84453 2.84776 2.85104 2.85628 2.86161 2.87056
16143 2.87708 2.88029 2.88086 2.89220 2.90103 2.90225
16144 2.91052 2.91792 2.92629 2.93423 2.94773 2.94948
16145 2.95457 2.96166 2.96692 2.97552 2.98022 2.99026
16146 2.99874 3.00107 3.00506 3.02938 3.03526 3.03676
16147 3.04769 3.05579 3.06168 3.07965 3.09195 3.10622
16148 3.11256 3.12825 3.13094 3.13452 3.14100 3.14412
16149 3.16095 3.16743 3.17136 3.17372 3.18824 3.19801
16150 3.20219 3.21028 3.21817 3.22069 3.22331 3.23251
16151 3.23408 3.24251 3.24812 3.25365 3.26127 3.27025
16152 3.27660 3.28156 3.29128 3.29726 3.30022 3.30356
16153 3.31144 3.32018 3.32176 3.32485 3.33417 3.33831
16154 3.34023 3.34397 3.34788 3.35521 3.35709 3.36528
16155 3.36755 3.37646 3.38463 3.39309 3.39847 3.40608
16156 3.41049 3.41897 3.42255 3.42815 3.43080 3.43616
16157 3.43869 3.44405 3.44976 3.45938 3.47072 3.47370
16158 3.48022 3.48467 3.49966 3.50712 3.51418 3.51955
16159 3.52182 3.52478 3.53087 3.53598 3.54105 3.55477
16160 3.55887 3.56383 3.57459 3.58380 3.59137 3.59247
16161 3.60131 3.60666 3.61966 3.62389 3.63319 3.63566
16162 3.64356 3.64786 3.65424 3.66357 3.67262 3.67913
16163 3.69084 3.69627 3.69922 3.70168 3.70789 3.72590
16164 3.72730 3.75101 3.75269 3.76360 3.78238 3.78489
16165 3.79130 3.79772 3.81506 3.81716 3.83110 3.83955
16166 3.84662 3.85772 3.86596 3.87065 3.88830 3.89580
16167 3.90437 3.91848 3.92217 3.93375 3.95378 3.98259
16168 3.99928 4.02143 4.02321 4.03662 4.05490 4.05648
16169 4.06520 4.07545 4.08695 4.08751 4.09115 4.11104
16170 4.12621 4.13077 4.14945 4.16252 4.17289 4.17603
16171 4.18656 4.19499 4.22035 4.23721 4.24068 4.25092
16172 4.25719 4.26010 4.27699 4.28361 4.29206 4.30555
16173 4.31086 4.31308 4.31658 4.33331 4.33367 4.33744
16174 4.35149 4.36031 4.36798 4.38185 4.39206 4.39629
16175 4.40689 4.41960 4.43648 4.43892 4.44178 4.45063
16176 4.45507 4.46335 4.47333 4.48098 4.52792 4.55750
16177 4.58008 4.58520 4.59852 4.60816 4.61201 4.64852
16178 4.65652 4.66908 4.68408 4.70401 4.73419 4.74265
16179 4.76100 4.77419 4.79868 4.80337 4.80567 4.81600
16180 4.82611 4.84364 4.86545 4.87937 4.89940 4.95312
16181 4.96418 4.97938 4.99787 5.00331 5.01524 5.03753
16182 5.05850 5.06401 5.08815 5.16652 5.19714 5.25087
16183 5.36957 5.40825 5.41422 5.46477 5.46648 5.50317
16184 5.50599 5.51362 5.55114 5.59298 5.65848 5.71884
16185 5.74656 5.82319 5.82558 5.83712 5.86417 5.89708
16186 5.92266 5.95180 6.12098 6.15031 6.16561 6.18830
16187 6.20838 6.27535 6.38141 6.43360 6.64847 6.65714
16188 6.68121 6.70736 6.71514 6.85080 6.87787 6.91287
16189 6.91696 6.93533 6.95690 7.00394 7.03863 7.18198
16190 7.24802 7.26219 7.31145 7.34821 7.38141 7.40617
16191 7.75253 22.34059 22.40651 22.46161 22.51885 22.56029
16192 22.57770 22.61235 22.64288 22.66425 22.68499 22.72569
16193 22.75533 22.77235 22.86314 22.97702 23.01806 23.22314
16194 23.49517 44.21717 44.29655 44.49453
16195 --------------------------------------------------------------
16196
16197 Ground-State Mulliken Net Atomic Charges
16198
16199 Atom Charge (a.u.)
16200 ----------------------------------------
16201 1 Br -0.565282
16202 2 Mg 0.779995
16203 3 O -0.382228
16204 4 C -0.064778
16205 5 H 0.164915
16206 6 H 0.107654
16207 7 C -0.063620
16208 8 H 0.127532
16209 9 H 0.145418
16210 10 C -0.189888
16211 11 H 0.119875
16212 12 H 0.142622
16213 13 C -0.192354
16214 14 H 0.124828
16215 15 H 0.110582
16216 16 O -0.406332
16217 17 C -0.047411
16218 18 H 0.167792
16219 19 H 0.100157
16220 20 C -0.078284
16221 21 H 0.168425
16222 22 H 0.108601
16223 23 C -0.199687
16224 24 H 0.109254
16225 25 H 0.121406
16226 26 C -0.147550
16227 27 H 0.123154
16228 28 H 0.113732
16229 29 C -0.676248
16230 30 H 0.137425
16231 31 C -0.021851
16232 32 H 0.136512
16233 33 C 0.154100
16234 34 H 0.162508
16235 35 C 0.100017
16236 36 C -0.300579
16237 37 H 0.106342
16238 38 C -0.078376
16239 39 H 0.112625
16240 40 C -0.147077
16241 41 H 0.111530
16242 42 C -0.093820
16243 43 H 0.109427
16244 44 C -0.257909
16245 45 H 0.161497
16246 46 O -0.384355
16247 47 C -0.196199
16248 48 H 0.114092
16249 49 H 0.125585
16250 50 H 0.126228
16251 ----------------------------------------
16252 Sum of atomic charges = 0.000000
16253
16254 -----------------------------------------------------------------
16255 Cartesian Multipole Moments
16256 -----------------------------------------------------------------
16257 Charge (ESU x 10^10)
16258 0.0000
16259 Dipole Moment (Debye)
16260 X -2.8643 Y 1.7709 Z 5.5548
16261 Tot 6.4959
16262 Quadrupole Moments (Debye-Ang)
16263 XX -144.0290 XY -18.3670 YY -150.1262
16264 XZ -12.7173 YZ -5.7921 ZZ -161.3977
16265 Octopole Moments (Debye-Ang^2)
16266 XXX -67.3331 XXY 11.9719 XYY 10.4918
16267 YYY -74.0782 XXZ 62.2809 XYZ 32.7482
16268 YYZ 29.8344 XZZ 50.5773 YZZ -21.4892
16269 ZZZ 70.7436
16270 Hexadecapole Moments (Debye-Ang^3)
16271 XXXX -9247.2216 XXXY -183.0205 XXYY -1984.2712
16272 XYYY 193.6486 YYYY -2304.0710 XXXZ -564.6885
16273 XXYZ -51.6397 XYYZ -180.1649 YYYZ -53.0733
16274 XXZZ -1955.6821 XYZZ 16.1598 YYZZ -715.0354
16275 XZZZ -582.1328 YZZZ -85.2450 ZZZZ -1825.4344
16276 -----------------------------------------------------------------
16277 Calculating analytic gradient of the SCF energy
16278 Gradient of SCF Energy
16279 1 2 3 4 5 6
16280 1 0.0005187 -0.0001701 -0.0002424 -0.0000371 0.0000063 0.0000537
16281 2 0.0000264 -0.0000791 -0.0001354 0.0002336 -0.0000017 -0.0001202
16282 3 0.0002260 -0.0021946 0.0016672 -0.0002739 -0.0000624 -0.0000351
16283 7 8 9 10 11 12
16284 1 0.0001530 0.0000930 -0.0001158 0.0000391 -0.0000484 -0.0000748
16285 2 0.0002455 -0.0000435 -0.0000867 0.0001396 -0.0000146 -0.0000638
16286 3 -0.0000976 -0.0000844 -0.0000207 0.0000679 -0.0000443 0.0000047
16287 13 14 15 16 17 18
16288 1 0.0000074 -0.0000465 0.0000747 -0.0000858 -0.0003175 -0.0001018
16289 2 -0.0001187 0.0000068 -0.0000308 0.0002651 -0.0002879 0.0000114
16290 3 -0.0002415 0.0000546 0.0000373 0.0005493 -0.0005138 0.0001653
16291 19 20 21 22 23 24
16292 1 0.0000688 -0.0001835 -0.0000737 -0.0000246 0.0005326 -0.0001923
16293 2 0.0000182 0.0002976 0.0000379 -0.0001124 -0.0001783 -0.0001107
16294 3 -0.0000470 0.0003542 -0.0000378 0.0000235 -0.0002347 0.0000477
16295 25 26 27 28 29 30
16296 1 -0.0001629 0.0000185 -0.0000324 0.0001387 0.0001265 0.0000252
16297 2 -0.0002406 -0.0001595 0.0000637 0.0001493 0.0010960 -0.0002722
16298 3 0.0000524 0.0005684 -0.0002079 -0.0000278 0.0006437 0.0000276
16299 31 32 33 34 35 36
16300 1 0.0003988 -0.0003507 -0.0004795 -0.0000006 0.0004053 -0.0002443
16301 2 0.0000857 -0.0002241 0.0000308 -0.0007382 0.0002180 0.0000488
16302 3 -0.0001631 0.0001527 -0.0001525 -0.0000175 -0.0002728 0.0000596
16303 37 38 39 40 41 42
16304 1 -0.0000371 0.0001606 -0.0000118 -0.0001479 0.0000578 -0.0000744
16305 2 0.0000076 -0.0001288 0.0000436 -0.0000265 0.0000542 0.0002259
16306 3 0.0000134 0.0001903 -0.0000099 -0.0002748 0.0000577 0.0000696
16307 43 44 45 46 47 48
16308 1 0.0000347 0.0002251 -0.0001339 0.0003487 -0.0001093 0.0000067
16309 2 -0.0000825 -0.0001576 -0.0000328 -0.0001525 0.0001304 0.0001066
16310 3 -0.0000047 0.0000437 0.0000555 -0.0002065 0.0000734 -0.0000321
16311 49 50
16312 1 -0.0000658 0.0000708
16313 2 0.0000341 0.0000224
16314 3 0.0000063 0.0000454
16315 Max gradient component = 2.195E-03
16316 RMS gradient = 3.097E-04
16317 Gradient time: CPU 1842.81 s wall 118.37 s
16318
16319 Step 35 :
16320 Energy is -3702.2837508333
16321 Maximum Tolerance Converged?
16322 Gradient 2.24380153e-03 5.00000000e-05 false
16323 Displacement 1.41259734e-01 1.20000000e-03 false
16324 Energy change 1.12466481e-04 1.00000000e-06 false
16325
16326
16327 OPTIMIZATION CYCLE: 36
16328
16329 Scaling Magnitude of Eigenvalues
16330 Minimum: -25.00000000 Maximum: 25.00000000
16331 144 Hessian Eigenvalues to form next step
16332 0.00033618 0.00238415 0.00297725 0.00410922 0.00572316
16333 0.00668395 0.00843650 0.00951279 0.01078458 0.01116306
16334 0.01425566 0.01797609 0.01942978 0.02020807 0.02097564
16335 0.02148111 0.02231505 0.02247649 0.02255702 0.02301892
16336 0.02310688 0.02330870 0.02349496 0.02611650 0.02656525
16337 0.02716117 0.02724969 0.03070743 0.03287378 0.03613308
16338 0.03752351 0.04257331 0.04604820 0.04636004 0.04827925
16339 0.05062657 0.05090795 0.05311088 0.05339718 0.05445711
16340 0.05522090 0.05674835 0.05717611 0.05818700 0.05869681
16341 0.06153200 0.06229432 0.06296331 0.06396006 0.06478179
16342 0.06861419 0.06905630 0.06955792 0.07044439 0.07138034
16343 0.08760039 0.08766575 0.08844284 0.08920258 0.09030556
16344 0.09109212 0.09173425 0.09560640 0.09806423 0.10433206
16345 0.10497887 0.10750888 0.10969128 0.11403842 0.11468066
16346 0.12240068 0.12467960 0.13070324 0.14159571 0.15967608
16347 0.15998776 0.16010691 0.16074932 0.16108294 0.16313728
16348 0.16842569 0.17137314 0.17530620 0.18061052 0.19482480
16349 0.20246227 0.21073563 0.21418373 0.22008666 0.22084642
16350 0.23619232 0.25122622 0.27311789 0.27836056 0.27931259
16351 0.28212065 0.28331800 0.29136688 0.29836474 0.30159319
16352 0.32204348 0.32600342 0.32670778 0.32849414 0.33235372
16353 0.33915416 0.34230199 0.34327559 0.34385634 0.34468461
16354 0.34642459 0.34695368 0.34753312 0.34783565 0.34839245
16355 0.34944839 0.34952885 0.34987554 0.35003157 0.35045811
16356 0.35076275 0.35492893 0.35620115 0.35685126 0.35691257
16357 0.35702348 0.35871423 0.36447784 0.36525464 0.37219467
16358 0.37477971 0.37718230 0.38042806 0.40147504 0.41240308
16359 0.44230028 0.44446181 0.45808800 0.46422984 0.47056188
16360 0.50071069 0.51236859 0.53221072 0.61168730
16361
16362 Minimum Search taking a RFO step
16363 Searching for Lambda that minimizes along all modes
16364 Value of Lambda -0.00010859
16365 Norm of Stepsize 0.09962922
16366 RMS of Stepsize 0.00830244
16367
16368 Performing Iterative Coordinate Back-Transformation
16369
16370 Starting from Previous Position
16371
16372 iter: 0 rms: 2.9558721901e-02 maxdev: 8.6090724466e-02
16373 iter: 1 rms: 3.6686977164e-04 maxdev: 1.4454138297e-03
16374 iter: 2 rms: 4.4764726884e-08 maxdev: 2.0562523180e-07 Success!
16375
16376 Finished Iterative Coordinate Back-Transformation
16377 ----------------------------------------------------------------
16378 Standard Nuclear Orientation (Angstroms)
16379 I Atom X Y Z
16380 ----------------------------------------------------------------
16381 1 Br -2.8303168597 -1.3242573166 -2.3123886504
16382 2 Mg -1.6705231437 0.2399111955 -0.8437642270
16383 3 O -3.2186071501 1.0914258464 0.2624888268
16384 4 C -4.2549759470 0.2292741626 0.7771241452
16385 5 H -3.9894936351 -0.7976201196 0.5298065498
16386 6 H -4.2920590118 0.3515744580 1.8628475704
16387 7 C -3.7966096513 2.2870320611 -0.3074256783
16388 8 H -3.2901664698 3.1476357439 0.1269415558
16389 9 H -3.6154384446 2.2746421175 -1.3854354841
16390 10 C -5.5241690057 0.7075366172 0.1022955407
16391 11 H -6.4172093671 0.4508649869 0.6696410911
16392 12 H -5.5980063597 0.2644144431 -0.8923030645
16393 13 C -5.2824200952 2.2134869695 0.0099508994
16394 14 H -5.8843997308 2.6991436637 -0.7557627475
16395 15 H -5.4934568799 2.6936540925 0.9673627332
16396 16 O -1.0042939311 -0.9027792044 0.7211570812
16397 17 C -0.3858636171 -0.2727980555 1.8671017469
16398 18 H -0.0892970651 0.7327134949 1.5701106760
16399 19 H -1.1284926471 -0.2143082356 2.6648729626
16400 20 C -0.4853391985 -2.2355600861 0.5784887984
16401 21 H -0.6090262599 -2.5262867200 -0.4631636994
16402 22 H -1.0745320979 -2.9106763929 1.2072853772
16403 23 C 0.8101923419 -1.1530819921 2.2417194095
16404 24 H 0.6059637375 -1.7044031528 3.1606934052
16405 25 H 1.7096580431 -0.5598156513 2.3893032701
16406 26 C 0.9450399868 -2.1163016471 1.0592548114
16407 27 H 1.5699329820 -1.6790478494 0.2798927808
16408 28 H 1.3692319005 -3.0772559387 1.3449887898
16409 29 C -0.2807590421 1.7782714802 -1.4087237463
16410 30 H -0.4139723725 2.6718122659 -0.7984316454
16411 31 C 1.0268081926 1.1583622480 -1.2615407863
16412 32 H 1.3119751596 0.4644567291 -2.0468187194
16413 33 C 1.8861391872 1.2822104509 -0.2335066994
16414 34 H -0.5152535515 1.9888044522 -2.4544571633
16415 35 C 3.1497246767 0.5529779931 -0.0589194765
16416 36 C 3.7009386452 -0.2578482480 -1.0600328379
16417 37 H 3.2147712086 -0.3351889833 -2.0236880166
16418 38 C 4.8704568852 -0.9630662460 -0.8479954420
16419 39 H 5.2689000832 -1.5813410400 -1.6431845772
16420 40 C 5.5402382335 -0.8770334989 0.3658730447
16421 41 H 6.4588632063 -1.4262987567 0.5271160147
16422 42 C 5.0186992740 -0.0681981010 1.3612500641
16423 43 H 5.5293530675 0.0173141153 2.3129212259
16424 44 C 3.8427205751 0.6361867741 1.1529722469
16425 45 H 3.4406858458 1.2575846618 1.9418850050
16426 46 O 1.5387224804 2.1237675462 0.8184265730
16427 47 C 2.0299764883 3.4400735641 0.6662529112
16428 48 H 1.6901978814 4.0149631502 1.5278967985
16429 49 H 3.1248551856 3.4519788916 0.6347074637
16430 50 H 1.6450823854 3.8963779381 -0.2510869709
16431 ----------------------------------------------------------------
16432 Molecular Point Group C1 NOp = 1
16433 Largest Abelian Subgroup C1 NOp = 1
16434 Nuclear Repulsion Energy = 2653.62068743 hartrees
16435 There are 103 alpha and 103 beta electrons
16436 Applying Cartesian multipole field
16437 Component Value
16438 --------- -----
16439 (2,0,0) 1.00000E-12
16440 (0,2,0) 2.00000E-11
16441 (0,0,2) -3.00000E-11
16442 Nucleus-field energy = 3.2459739671e-10 hartrees
16443 Requested basis set is def2-TZVP
16444 There are 367 shells and 893 basis functions
16445 A cutoff of 1.0D-12 yielded 44226 shell pairs
16446 There are 251268 function pairs ( 314618 Cartesian)
16447 Smallest overlap matrix eigenvalue = 7.20E-06
16448 Guess MOs from SCF MO coefficient file
16449
16450 -----------------------------------------------------------------------
16451 General SCF calculation program by
16452 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
16453 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
16454 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
16455 Bang C. Huynh
16456 -----------------------------------------------------------------------
16457 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
16458 Correlation: 1.0000 wB97X-D
16459 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
16460 Dispersion: Grimme D
16461 A restricted SCF calculation will be
16462 performed using DIIS
16463 SCF converges when DIIS error is below 1.0e-08
16464 ---------------------------------------
16465 Cycle Energy DIIS error
16466 ---------------------------------------
16467 1 -3702.2826915115 9.49e-05
16468 2 -3702.2837688624 1.59e-05
16469 3 -3702.2838283799 4.85e-06
16470 4 -3702.2838310533 3.25e-06
16471 5 -3702.2838320544 7.54e-07
16472 6 -3702.2838321064 2.40e-07
16473 7 -3702.2838321148 7.15e-08
16474 8 -3702.2838321154 2.29e-08
16475 9 -3702.2838321153 1.01e-08
16476 10 -3702.2838321151 3.63e-09 Convergence criterion met
16477 ---------------------------------------
16478 SCF time: CPU 6532.47s wall 421.00s
16479 SCF energy = -3702.28383212
16480 Total energy = -3702.28383212
16481
16482 --------------------------------------------------------------
16483
16484 Orbital Energies (a.u.)
16485 --------------------------------------------------------------
16486
16487 Alpha MOs
16488 -- Occupied --
16489 -483.04547 -62.59480 -56.38385 -56.38335 -56.38327 -46.92103
16490 -19.30410 -19.29869 -19.25030 -10.35777 -10.35389 -10.34543
16491 -10.34290 -10.31629 -10.30856 -10.30345 -10.30221 -10.29174
16492 -10.28986 -10.28856 -10.27741 -10.27725 -10.27406 -10.27266
16493 -10.27219 -10.27126 -10.22735 -8.73603 -6.55123 -6.54953
16494 -6.54931 -3.18101 -2.65616 -2.65563 -2.65545 -2.65407
16495 -2.65407 -1.91320 -1.91233 -1.90955 -1.18321 -1.17710
16496 -1.13887 -0.95211 -0.91568 -0.90049 -0.87967 -0.87079
16497 -0.85885 -0.83785 -0.83233 -0.78631 -0.78364 -0.73221
16498 -0.71951 -0.71748 -0.71132 -0.70365 -0.69353 -0.67515
16499 -0.63243 -0.62443 -0.62303 -0.61905 -0.60918 -0.60724
16500 -0.55744 -0.55635 -0.55570 -0.54974 -0.54472 -0.54087
16501 -0.52453 -0.52247 -0.52108 -0.51510 -0.50919 -0.50413
16502 -0.49074 -0.48086 -0.46645 -0.46078 -0.45792 -0.45472
16503 -0.45135 -0.44890 -0.44189 -0.44015 -0.43849 -0.42438
16504 -0.42094 -0.41694 -0.40230 -0.39179 -0.38775 -0.37341
16505 -0.35405 -0.34768 -0.32953 -0.32340 -0.32311 -0.32104
16506 -0.23886
16507 -- Virtual --
16508 0.04524 0.06680 0.07655 0.09981 0.10231 0.11623
16509 0.11757 0.12575 0.13145 0.13426 0.13666 0.14299
16510 0.14784 0.15053 0.15477 0.15683 0.15952 0.16053
16511 0.17069 0.17209 0.17670 0.18142 0.18292 0.18765
16512 0.19121 0.19448 0.19652 0.19972 0.20393 0.20565
16513 0.20968 0.21445 0.21801 0.22170 0.22864 0.23367
16514 0.23487 0.23988 0.24530 0.24803 0.25316 0.26090
16515 0.26161 0.26448 0.26979 0.27176 0.27466 0.28139
16516 0.28338 0.28795 0.29083 0.29367 0.29692 0.29908
16517 0.30714 0.31162 0.31509 0.32069 0.32658 0.32856
16518 0.33443 0.33715 0.34496 0.34613 0.35064 0.35629
16519 0.35789 0.36880 0.37300 0.37720 0.37963 0.38191
16520 0.39045 0.39704 0.40295 0.40411 0.40581 0.41174
16521 0.41650 0.41883 0.42643 0.42987 0.43070 0.44087
16522 0.44232 0.44544 0.45229 0.45625 0.46009 0.46177
16523 0.46275 0.46493 0.46951 0.47193 0.47567 0.47828
16524 0.48056 0.48364 0.48678 0.49098 0.49150 0.49263
16525 0.49577 0.50054 0.50165 0.50425 0.51004 0.51122
16526 0.51407 0.51642 0.52021 0.52081 0.52417 0.52765
16527 0.52835 0.53377 0.53511 0.53764 0.54465 0.54606
16528 0.54973 0.55128 0.55570 0.55979 0.56500 0.56694
16529 0.57304 0.57577 0.57755 0.58025 0.58401 0.58600
16530 0.59512 0.59972 0.60357 0.60920 0.61025 0.61757
16531 0.62745 0.63237 0.63780 0.64354 0.64528 0.65309
16532 0.66040 0.66633 0.67282 0.68017 0.68311 0.68820
16533 0.69620 0.70022 0.71383 0.71798 0.72671 0.73029
16534 0.73978 0.74381 0.75059 0.75954 0.76259 0.76310
16535 0.77138 0.77791 0.78115 0.78565 0.79349 0.80109
16536 0.80439 0.80655 0.81056 0.82098 0.83203 0.84335
16537 0.84849 0.84962 0.85666 0.86479 0.86710 0.87471
16538 0.88070 0.88472 0.88723 0.89001 0.90013 0.90898
16539 0.91096 0.91222 0.92131 0.92762 0.93441 0.93958
16540 0.95124 0.95362 0.95503 0.95731 0.96559 0.96948
16541 0.97803 0.97987 0.98605 0.98700 0.99525 0.99804
16542 1.00568 1.01331 1.01679 1.02742 1.03768 1.04765
16543 1.05779 1.06011 1.06689 1.07647 1.07767 1.08686
16544 1.09440 1.09910 1.11102 1.11945 1.12281 1.12836
16545 1.13438 1.14222 1.14584 1.15157 1.16179 1.16576
16546 1.17147 1.17486 1.17854 1.18435 1.19335 1.20391
16547 1.20700 1.21721 1.22548 1.22645 1.23405 1.23974
16548 1.25100 1.25329 1.25931 1.26159 1.27433 1.27820
16549 1.29108 1.29747 1.30139 1.30430 1.31052 1.31859
16550 1.32233 1.33543 1.34245 1.34918 1.35413 1.36144
16551 1.36973 1.37920 1.38632 1.38844 1.39565 1.40615
16552 1.41435 1.42460 1.42798 1.46055 1.46583 1.48365
16553 1.49286 1.50598 1.52335 1.53033 1.53806 1.54321
16554 1.55386 1.55765 1.56079 1.57127 1.57723 1.58059
16555 1.58630 1.59892 1.60080 1.61035 1.61336 1.62056
16556 1.62400 1.62840 1.62957 1.63776 1.64006 1.64422
16557 1.64900 1.65789 1.65913 1.66647 1.67198 1.67316
16558 1.67618 1.68442 1.68719 1.69085 1.69444 1.70048
16559 1.70443 1.70736 1.71404 1.71876 1.72060 1.72977
16560 1.74230 1.74459 1.74739 1.75058 1.76211 1.76411
16561 1.77098 1.77454 1.78046 1.79121 1.79395 1.79855
16562 1.80612 1.80921 1.81504 1.81684 1.82192 1.82625
16563 1.83407 1.83637 1.84414 1.85058 1.85276 1.85451
16564 1.87096 1.87319 1.87885 1.88690 1.88948 1.89346
16565 1.90500 1.91554 1.91957 1.92672 1.92986 1.93218
16566 1.93897 1.94734 1.95481 1.96149 1.96637 1.97244
16567 1.98540 1.99117 1.99220 2.01166 2.02406 2.03165
16568 2.04267 2.04926 2.05032 2.06277 2.07614 2.08290
16569 2.08690 2.09503 2.10359 2.10893 2.11225 2.12767
16570 2.13335 2.13836 2.14720 2.15624 2.16093 2.16504
16571 2.16834 2.17875 2.18461 2.19358 2.19999 2.21145
16572 2.22104 2.22797 2.24271 2.24665 2.25612 2.25978
16573 2.26274 2.27025 2.27557 2.28747 2.29046 2.30872
16574 2.31541 2.32000 2.32260 2.32911 2.35041 2.35352
16575 2.36287 2.38398 2.39363 2.39902 2.40806 2.41733
16576 2.41918 2.43054 2.43395 2.44556 2.45382 2.46568
16577 2.46846 2.47430 2.48366 2.49049 2.49245 2.50513
16578 2.50814 2.51540 2.52939 2.53103 2.53653 2.54673
16579 2.55131 2.55855 2.57040 2.57436 2.58182 2.60016
16580 2.60241 2.60634 2.61323 2.61787 2.62302 2.63454
16581 2.63834 2.64253 2.65362 2.65641 2.65944 2.66524
16582 2.67779 2.68445 2.68717 2.69549 2.69594 2.70027
16583 2.70552 2.71421 2.72138 2.72807 2.73243 2.73807
16584 2.74178 2.74586 2.75420 2.75551 2.76750 2.77084
16585 2.77731 2.78024 2.78782 2.79172 2.80084 2.80290
16586 2.81184 2.81339 2.81952 2.82226 2.82866 2.83760
16587 2.84506 2.84799 2.85114 2.85657 2.86097 2.87076
16588 2.87713 2.88013 2.88098 2.89316 2.90158 2.90275
16589 2.91028 2.91801 2.92628 2.93450 2.94783 2.94968
16590 2.95491 2.96171 2.96754 2.97553 2.98014 2.99058
16591 2.99814 3.00135 3.00499 3.03016 3.03535 3.03657
16592 3.04762 3.05550 3.06269 3.08082 3.09245 3.10644
16593 3.11308 3.12804 3.13097 3.13436 3.14084 3.14392
16594 3.16099 3.16655 3.17169 3.17368 3.18840 3.19776
16595 3.20208 3.21051 3.21792 3.22124 3.22378 3.23190
16596 3.23429 3.24222 3.24766 3.25323 3.26118 3.27081
16597 3.27632 3.28072 3.29137 3.29777 3.30007 3.30301
16598 3.31118 3.31936 3.32244 3.32456 3.33402 3.33848
16599 3.34015 3.34376 3.34758 3.35542 3.35724 3.36497
16600 3.36773 3.37663 3.38517 3.39245 3.39868 3.40614
16601 3.41079 3.42016 3.42314 3.42788 3.43038 3.43656
16602 3.43897 3.44444 3.44972 3.45989 3.47093 3.47413
16603 3.47977 3.48450 3.50000 3.50677 3.51347 3.51958
16604 3.52126 3.52528 3.53134 3.53683 3.54118 3.55497
16605 3.55881 3.56372 3.57479 3.58371 3.59183 3.59292
16606 3.60080 3.60674 3.62014 3.62400 3.63377 3.63590
16607 3.64346 3.64750 3.65457 3.66340 3.67234 3.67909
16608 3.69103 3.69631 3.69906 3.70134 3.70778 3.72582
16609 3.72717 3.75155 3.75328 3.76396 3.78263 3.78434
16610 3.79076 3.79776 3.81504 3.81710 3.83158 3.83941
16611 3.84627 3.85886 3.86663 3.87072 3.88819 3.89579
16612 3.90427 3.91836 3.92229 3.93388 3.95357 3.98250
16613 3.99923 4.02144 4.02231 4.03650 4.05488 4.05616
16614 4.06510 4.07649 4.08635 4.08740 4.09132 4.11154
16615 4.12664 4.13064 4.14882 4.16230 4.17240 4.17605
16616 4.18608 4.19485 4.22014 4.23786 4.24098 4.25015
16617 4.25778 4.26012 4.27682 4.28355 4.29238 4.30543
16618 4.31137 4.31234 4.31700 4.33334 4.33418 4.33748
16619 4.35088 4.36026 4.36854 4.38270 4.39189 4.39628
16620 4.40572 4.41910 4.43688 4.43927 4.44214 4.45080
16621 4.45491 4.46271 4.47246 4.48089 4.52795 4.55731
16622 4.58040 4.58569 4.59808 4.60798 4.61236 4.64866
16623 4.65537 4.66937 4.68245 4.70433 4.73491 4.74231
16624 4.76072 4.77413 4.79925 4.80259 4.80513 4.81633
16625 4.82554 4.84479 4.86673 4.87867 4.90062 4.95261
16626 4.96307 4.97983 4.99802 5.00334 5.01529 5.03700
16627 5.05857 5.06323 5.08834 5.16626 5.19657 5.25111
16628 5.36940 5.40795 5.41424 5.46510 5.46615 5.50345
16629 5.50602 5.51402 5.55104 5.59307 5.65870 5.71881
16630 5.74632 5.82365 5.82506 5.83916 5.86509 5.89880
16631 5.92233 5.95109 6.12268 6.14988 6.16577 6.18895
16632 6.20863 6.27493 6.38027 6.43234 6.64876 6.65718
16633 6.68064 6.70728 6.71472 6.85116 6.87601 6.91255
16634 6.91703 6.93560 6.95810 7.00495 7.03828 7.18163
16635 7.24832 7.26282 7.30953 7.34705 7.38277 7.40630
16636 7.75151 22.34123 22.40760 22.46207 22.51883 22.55947
16637 22.57814 22.61228 22.64209 22.66408 22.68555 22.72507
16638 22.75513 22.77266 22.86194 22.97737 23.01754 23.22245
16639 23.49482 44.21847 44.29569 44.49294
16640 --------------------------------------------------------------
16641
16642 Ground-State Mulliken Net Atomic Charges
16643
16644 Atom Charge (a.u.)
16645 ----------------------------------------
16646 1 Br -0.565474
16647 2 Mg 0.778474
16648 3 O -0.382510
16649 4 C -0.064197
16650 5 H 0.164462
16651 6 H 0.107506
16652 7 C -0.061624
16653 8 H 0.126672
16654 9 H 0.145328
16655 10 C -0.190477
16656 11 H 0.119344
16657 12 H 0.143520
16658 13 C -0.192892
16659 14 H 0.124654
16660 15 H 0.110520
16661 16 O -0.407048
16662 17 C -0.047491
16663 18 H 0.167940
16664 19 H 0.100472
16665 20 C -0.078260
16666 21 H 0.168575
16667 22 H 0.108761
16668 23 C -0.200328
16669 24 H 0.109425
16670 25 H 0.120983
16671 26 C -0.147044
16672 27 H 0.123528
16673 28 H 0.113525
16674 29 C -0.674579
16675 30 H 0.137330
16676 31 C -0.021473
16677 32 H 0.136285
16678 33 C 0.154179
16679 34 H 0.161755
16680 35 C 0.098295
16681 36 C -0.299435
16682 37 H 0.106059
16683 38 C -0.078855
16684 39 H 0.112740
16685 40 C -0.146460
16686 41 H 0.111641
16687 42 C -0.094804
16688 43 H 0.109476
16689 44 C -0.256051
16690 45 H 0.161930
16691 46 O -0.384437
16692 47 C -0.196057
16693 48 H 0.114134
16694 49 H 0.125727
16695 50 H 0.126256
16696 ----------------------------------------
16697 Sum of atomic charges = 0.000000
16698
16699 -----------------------------------------------------------------
16700 Cartesian Multipole Moments
16701 -----------------------------------------------------------------
16702 Charge (ESU x 10^10)
16703 0.0000
16704 Dipole Moment (Debye)
16705 X -2.7979 Y 1.7459 Z 5.5577
16706 Tot 6.4626
16707 Quadrupole Moments (Debye-Ang)
16708 XX -144.1626 XY -18.2842 YY -150.1505
16709 XZ -12.7051 YZ -5.7250 ZZ -161.2269
16710 Octopole Moments (Debye-Ang^2)
16711 XXX -66.1071 XXY 11.4731 XYY 10.8439
16712 YYY -75.6286 XXZ 62.1328 XYZ 32.7103
16713 YYZ 29.3401 XZZ 50.7498 YZZ -22.0208
16714 ZZZ 69.8596
16715 Hexadecapole Moments (Debye-Ang^3)
16716 XXXX -9283.2508 XXXY -175.7149 XXYY -1986.1296
16717 XYYY 203.3493 YYYY -2291.1632 XXXZ -565.3044
16718 XXYZ -50.8606 XYYZ -179.3196 YYYZ -48.4615
16719 XXZZ -1959.4301 XYZZ 19.3332 YYZZ -711.0305
16720 XZZZ -583.0644 YZZZ -80.8765 ZZZZ -1820.6814
16721 -----------------------------------------------------------------
16722 Calculating analytic gradient of the SCF energy
16723 Gradient of SCF Energy
16724 1 2 3 4 5 6
16725 1 0.0003523 0.0001454 -0.0012126 0.0001652 -0.0000041 0.0000243
16726 2 0.0000280 -0.0002326 0.0004878 -0.0002034 -0.0000120 -0.0001064
16727 3 0.0001703 -0.0017174 0.0011321 -0.0000667 0.0000160 -0.0000135
16728 7 8 9 10 11 12
16729 1 0.0006401 0.0000388 -0.0001459 0.0000918 -0.0000004 -0.0000791
16730 2 -0.0001116 0.0000303 0.0000916 -0.0000196 0.0000100 -0.0000587
16731 3 0.0000438 -0.0001253 -0.0000877 -0.0000512 0.0000049 0.0000117
16732 13 14 15 16 17 18
16733 1 -0.0000114 0.0000080 0.0000414 0.0006054 -0.0003788 -0.0000736
16734 2 0.0001131 0.0000097 -0.0000136 -0.0002143 -0.0001149 0.0000538
16735 3 -0.0001234 0.0000266 0.0000297 0.0004911 -0.0002040 0.0000154
16736 19 20 21 22 23 24
16737 1 0.0001418 -0.0002108 -0.0001962 0.0000210 0.0003505 -0.0001276
16738 2 0.0001019 0.0001023 -0.0000267 -0.0000901 0.0000512 -0.0001630
16739 3 0.0000980 -0.0000200 -0.0000131 0.0000679 0.0000159 -0.0000259
16740 25 26 27 28 29 30
16741 1 -0.0001946 -0.0000427 -0.0000023 -0.0000513 -0.0002260 0.0000973
16742 2 -0.0000586 0.0000103 0.0000680 0.0000929 0.0005170 -0.0000658
16743 3 0.0000937 0.0001558 -0.0001293 -0.0000165 0.0004866 -0.0000521
16744 31 32 33 34 35 36
16745 1 0.0003413 -0.0002173 -0.0001563 0.0000138 0.0002932 -0.0000896
16746 2 0.0000036 -0.0001081 0.0002677 -0.0002914 -0.0001556 0.0001121
16747 3 0.0000741 0.0001301 -0.0003224 -0.0000722 -0.0000602 0.0000187
16748 37 38 39 40 41 42
16749 1 0.0000248 0.0000329 -0.0000143 -0.0001084 0.0000618 -0.0000213
16750 2 0.0000199 -0.0000659 0.0000118 -0.0000572 0.0000692 0.0000967
16751 3 0.0000153 0.0001063 0.0000015 -0.0001329 0.0000387 0.0000427
16752 43 44 45 46 47 48
16753 1 0.0000255 0.0001008 -0.0000320 -0.0000256 0.0000737 -0.0000062
16754 2 -0.0000680 -0.0000160 0.0000076 -0.0002365 0.0000775 0.0000568
16755 3 -0.0000011 0.0000342 -0.0000193 -0.0000506 0.0000108 -0.0000277
16756 49 50
16757 1 -0.0000439 -0.0000189
16758 2 0.0000034 -0.0000043
16759 3 0.0000178 -0.0000174
16760 Max gradient component = 1.717E-03
16761 RMS gradient = 2.508E-04
16762 Gradient time: CPU 1842.19 s wall 118.24 s
16763
16764 Step 36 :
16765 Energy is -3702.2838321151
16766 Maximum Tolerance Converged?
16767 Gradient 1.01434496e-03 5.00000000e-05 false
16768 Displacement 4.16276963e-02 1.20000000e-03 false
16769 Energy change 8.12818203e-05 1.00000000e-06 false
16770
16771
16772 OPTIMIZATION CYCLE: 37
16773
16774 Scaling Magnitude of Eigenvalues
16775 Minimum: -25.00000000 Maximum: 25.00000000
16776 144 Hessian Eigenvalues to form next step
16777 0.00033003 0.00216885 0.00306091 0.00375332 0.00415494
16778 0.00669112 0.00843521 0.00941067 0.01034972 0.01102977
16779 0.01421021 0.01796840 0.01897111 0.02031833 0.02091416
16780 0.02144742 0.02215668 0.02247459 0.02252707 0.02301137
16781 0.02310179 0.02330187 0.02341950 0.02531575 0.02690767
16782 0.02710533 0.02747055 0.03080009 0.03287777 0.03546650
16783 0.03760757 0.04244562 0.04569196 0.04672595 0.04828153
16784 0.05070216 0.05084185 0.05323366 0.05339931 0.05451069
16785 0.05488728 0.05675090 0.05717842 0.05802749 0.05883150
16786 0.06141799 0.06219029 0.06282165 0.06348650 0.06400160
16787 0.06859652 0.06878752 0.06956837 0.07042600 0.07149752
16788 0.08762253 0.08792623 0.08855713 0.08911540 0.09003611
16789 0.09118405 0.09240434 0.09592265 0.09813509 0.10413818
16790 0.10546817 0.10599306 0.10966121 0.11403967 0.11512069
16791 0.12233685 0.12432459 0.13068554 0.14125247 0.15959709
16792 0.15998800 0.16003609 0.16053664 0.16107763 0.16320218
16793 0.16732558 0.17120130 0.17531498 0.17977762 0.19769462
16794 0.20425652 0.21225518 0.21480928 0.22007409 0.22090745
16795 0.23612529 0.25090943 0.27318858 0.27875786 0.27973350
16796 0.28219517 0.28360044 0.29171073 0.29830903 0.30466094
16797 0.32229625 0.32593910 0.32692940 0.32866952 0.33236488
16798 0.33715590 0.34274134 0.34328906 0.34386638 0.34466979
16799 0.34617515 0.34696602 0.34753488 0.34789848 0.34838919
16800 0.34945970 0.34957254 0.34979136 0.35002308 0.35045753
16801 0.35069669 0.35471419 0.35601498 0.35685076 0.35690758
16802 0.35701296 0.35875920 0.36451827 0.36556515 0.37190761
16803 0.37385559 0.37811626 0.38029791 0.39909960 0.41264770
16804 0.43288325 0.44301474 0.45807736 0.45969078 0.46731960
16805 0.50042475 0.51105644 0.53199462 0.61523373
16806
16807 Minimum Search taking a RFO step
16808 Searching for Lambda that minimizes along all modes
16809 Value of Lambda -0.00012978
16810 Norm of Stepsize 0.24049965
16811 RMS of Stepsize 0.02004164
16812
16813 Performing Iterative Coordinate Back-Transformation
16814
16815 Starting from Previous Position
16816
16817 iter: 0 rms: 6.1467986668e-02 maxdev: 2.0222672732e-01
16818 iter: 1 rms: 2.0456942405e-03 maxdev: 8.2642378012e-03
16819 iter: 2 rms: 1.7768432544e-06 maxdev: 7.7806558282e-06
16820 iter: 3 rms: 1.4459300633e-12 maxdev: 7.1840405094e-12 Success!
16821
16822 Finished Iterative Coordinate Back-Transformation
16823 ----------------------------------------------------------------
16824 Standard Nuclear Orientation (Angstroms)
16825 I Atom X Y Z
16826 ----------------------------------------------------------------
16827 1 Br -2.8975852806 -1.2632130620 -2.3005958693
16828 2 Mg -1.6755044620 0.2724707606 -0.8465259589
16829 3 O -3.2100501198 1.1399387588 0.2602811093
16830 4 C -4.2087052878 0.2691932884 0.8322498799
16831 5 H -3.9081184957 -0.7587641432 0.6346486114
16832 6 H -4.2387080304 0.4470020879 1.9106317639
16833 7 C -3.8395790601 2.2876051207 -0.3502802641
16834 8 H -3.3644610941 3.1841952007 0.0452077829
16835 9 H -3.6660807849 2.2385412131 -1.4284705891
16836 10 C -5.5017909636 0.6638994172 0.1494624999
16837 11 H -6.3791286017 0.4010345491 0.7381074819
16838 12 H -5.5649040080 0.1711489908 -0.8221350857
16839 13 C -5.3198618670 2.1715896007 -0.0170262764
16840 14 H -5.9450329836 2.5946331801 -0.8010978259
16841 15 H -5.5446192500 2.6896412423 0.9171831833
16842 16 O -1.0071850487 -0.8857791375 0.7010291226
16843 17 C -0.3963504577 -0.2629224274 1.8555130423
16844 18 H -0.0928850818 0.7423484822 1.5646112428
16845 19 H -1.1469940575 -0.2054777214 2.6458218162
16846 20 C -0.4788587776 -2.2136915183 0.5443438901
16847 21 H -0.5860025171 -2.4881168835 -0.5034559725
16848 22 H -1.0746675564 -2.9014333366 1.1526045564
16849 23 C 0.7937129212 -1.1468128528 2.2364571271
16850 24 H 0.5802093349 -1.7054919733 3.1486124054
16851 25 H 1.6917978597 -0.5547047527 2.3986229495
16852 26 C 0.9446589686 -2.1002041092 1.0474589965
16853 27 H 1.5837136098 -1.6586732236 0.2827751487
16854 28 H 1.3607597270 -3.0649827001 1.3329369123
16855 29 C -0.2655678218 1.7910648620 -1.4156018134
16856 30 H -0.3935766633 2.6832262862 -0.8008885498
16857 31 C 1.0405338736 1.1668363814 -1.2676356128
16858 32 H 1.3309383638 0.4806477959 -2.0579064757
16859 33 C 1.8956256243 1.2823540507 -0.2349329968
16860 34 H -0.4944091725 2.0173695122 -2.4594396185
16861 35 C 3.1550128795 0.5469090937 -0.0573990089
16862 36 C 3.7125168795 -0.2548038264 -1.0626411037
16863 37 H 3.2372173585 -0.3161118959 -2.0328504373
16864 38 C 4.8747080877 -0.9705326842 -0.8465700075
16865 39 H 5.2776962809 -1.5822324418 -1.6445870109
16866 40 C 5.5316497625 -0.9041725989 0.3758114000
16867 41 H 6.4435340011 -1.4634491739 0.5404480433
16868 42 C 5.0060140482 -0.1017878255 1.3740178355
16869 43 H 5.5075577704 -0.0287906214 2.3315526429
16870 44 C 3.8372359435 0.6135841815 1.1613930951
16871 45 H 3.4333747105 1.2308865820 1.9524486843
16872 46 O 1.5446620895 2.1178870003 0.8210059307
16873 47 C 2.0481343138 3.4309713095 0.6814533424
16874 48 H 1.7164139778 3.9991636430 1.5506026649
16875 49 H 3.1429792828 3.4326126104 0.6464723880
16876 50 H 1.6644158933 3.9006785859 -0.2297253353
16877 ----------------------------------------------------------------
16878 Molecular Point Group C1 NOp = 1
16879 Largest Abelian Subgroup C1 NOp = 1
16880 Nuclear Repulsion Energy = 2655.21824565 hartrees
16881 There are 103 alpha and 103 beta electrons
16882 Applying Cartesian multipole field
16883 Component Value
16884 --------- -----
16885 (2,0,0) 1.00000E-12
16886 (0,2,0) 2.00000E-11
16887 (0,0,2) -3.00000E-11
16888 Nucleus-field energy =-1.0495513544e-10 hartrees
16889 Requested basis set is def2-TZVP
16890 There are 367 shells and 893 basis functions
16891 A cutoff of 1.0D-12 yielded 44248 shell pairs
16892 There are 251474 function pairs ( 314972 Cartesian)
16893 Smallest overlap matrix eigenvalue = 7.19E-06
16894 Guess MOs from SCF MO coefficient file
16895
16896 -----------------------------------------------------------------------
16897 General SCF calculation program by
16898 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
16899 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
16900 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
16901 Bang C. Huynh
16902 -----------------------------------------------------------------------
16903 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
16904 Correlation: 1.0000 wB97X-D
16905 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
16906 Dispersion: Grimme D
16907 A restricted SCF calculation will be
16908 performed using DIIS
16909 SCF converges when DIIS error is below 1.0e-08
16910 ---------------------------------------
16911 Cycle Energy DIIS error
16912 ---------------------------------------
16913 1 -3702.2778137530 2.13e-04
16914 2 -3702.2835457823 3.65e-05
16915 3 -3702.2838766203 8.41e-06
16916 4 -3702.2838883215 5.77e-06
16917 5 -3702.2838916218 1.12e-06
16918 6 -3702.2838917578 6.17e-07
16919 7 -3702.2838918004 1.33e-07
16920 8 -3702.2838918026 4.48e-08
16921 9 -3702.2838918027 1.67e-08
16922 10 -3702.2838918025 5.51e-09 Convergence criterion met
16923 ---------------------------------------
16924 SCF time: CPU 6719.65s wall 433.00s
16925 SCF energy = -3702.28389180
16926 Total energy = -3702.28389180
16927
16928 --------------------------------------------------------------
16929
16930 Orbital Energies (a.u.)
16931 --------------------------------------------------------------
16932
16933 Alpha MOs
16934 -- Occupied --
16935 -483.04503 -62.59436 -56.38341 -56.38291 -56.38284 -46.92087
16936 -19.30385 -19.29930 -19.25053 -10.35709 -10.35380 -10.34625
16937 -10.34346 -10.31640 -10.30778 -10.30247 -10.30225 -10.29234
16938 -10.29035 -10.28893 -10.27780 -10.27764 -10.27445 -10.27306
16939 -10.27237 -10.27165 -10.22721 -8.73559 -6.55079 -6.54909
16940 -6.54888 -3.18087 -2.65571 -2.65519 -2.65502 -2.65363
16941 -2.65363 -1.91305 -1.91223 -1.90938 -1.18318 -1.17753
16942 -1.13909 -0.95250 -0.91500 -0.90112 -0.87982 -0.87028
16943 -0.85960 -0.83819 -0.83253 -0.78622 -0.78321 -0.73235
16944 -0.71876 -0.71706 -0.71178 -0.70436 -0.69388 -0.67543
16945 -0.63245 -0.62408 -0.62326 -0.61923 -0.60936 -0.60777
16946 -0.55764 -0.55624 -0.55571 -0.55002 -0.54414 -0.54126
16947 -0.52502 -0.52245 -0.52086 -0.51526 -0.51011 -0.50439
16948 -0.49104 -0.48038 -0.46668 -0.46024 -0.45809 -0.45486
16949 -0.45090 -0.44948 -0.44236 -0.43973 -0.43851 -0.42476
16950 -0.42079 -0.41721 -0.40240 -0.39182 -0.38787 -0.37339
16951 -0.35364 -0.34795 -0.32959 -0.32351 -0.32290 -0.32077
16952 -0.23930
16953 -- Virtual --
16954 0.04494 0.06643 0.07695 0.09966 0.10260 0.11647
16955 0.11742 0.12594 0.13138 0.13399 0.13655 0.14320
16956 0.14783 0.15007 0.15466 0.15671 0.15925 0.16117
16957 0.17033 0.17194 0.17678 0.18108 0.18366 0.18799
16958 0.19083 0.19513 0.19650 0.19976 0.20417 0.20557
16959 0.20895 0.21487 0.21846 0.22149 0.22907 0.23321
16960 0.23523 0.23994 0.24499 0.24861 0.25303 0.26087
16961 0.26174 0.26437 0.27073 0.27185 0.27462 0.28133
16962 0.28428 0.28858 0.29099 0.29334 0.29715 0.29980
16963 0.30791 0.31161 0.31444 0.32109 0.32737 0.32846
16964 0.33433 0.33861 0.34520 0.34589 0.35103 0.35637
16965 0.35934 0.36829 0.37218 0.37584 0.37933 0.38154
16966 0.39136 0.39667 0.40258 0.40419 0.40493 0.41146
16967 0.41590 0.42020 0.42629 0.43007 0.43147 0.43998
16968 0.44136 0.44601 0.45168 0.45646 0.45981 0.46125
16969 0.46368 0.46470 0.46846 0.46989 0.47553 0.47922
16970 0.48024 0.48409 0.48687 0.48980 0.49192 0.49350
16971 0.49560 0.50068 0.50227 0.50403 0.50986 0.51100
16972 0.51472 0.51694 0.51973 0.52006 0.52502 0.52736
16973 0.52970 0.53334 0.53576 0.53739 0.54574 0.54700
16974 0.55010 0.55096 0.55554 0.55973 0.56474 0.56717
16975 0.57250 0.57727 0.57832 0.58162 0.58367 0.58619
16976 0.59626 0.59924 0.60138 0.60800 0.61118 0.61686
16977 0.62702 0.63120 0.63784 0.64263 0.64665 0.65204
16978 0.66232 0.66581 0.67289 0.68162 0.68348 0.68691
16979 0.69960 0.70067 0.71260 0.71734 0.72767 0.73033
16980 0.73864 0.74436 0.75021 0.75848 0.76073 0.76260
16981 0.77307 0.77864 0.78202 0.78519 0.79427 0.80021
16982 0.80373 0.80618 0.81013 0.81924 0.83218 0.84390
16983 0.84683 0.84907 0.85707 0.86620 0.86903 0.87417
16984 0.88041 0.88497 0.88647 0.89105 0.90064 0.90985
16985 0.91023 0.91505 0.92143 0.92740 0.93777 0.93980
16986 0.95091 0.95216 0.95590 0.95820 0.96533 0.96953
16987 0.97700 0.98343 0.98461 0.98755 0.99717 0.99928
16988 1.00520 1.01356 1.01776 1.02567 1.03856 1.04993
16989 1.05787 1.06059 1.06548 1.07602 1.07826 1.08694
16990 1.09494 1.09910 1.11086 1.11984 1.12400 1.12897
16991 1.13394 1.14207 1.14505 1.15179 1.16110 1.16529
16992 1.17158 1.17569 1.17845 1.18649 1.19251 1.20378
16993 1.20893 1.21691 1.22454 1.22778 1.23361 1.24098
16994 1.24964 1.25338 1.25843 1.26065 1.27297 1.28376
16995 1.29046 1.29689 1.30237 1.30515 1.30932 1.31894
16996 1.32314 1.33626 1.34168 1.34877 1.35325 1.36301
16997 1.37033 1.38046 1.38651 1.38731 1.39434 1.40390
16998 1.41616 1.42436 1.42721 1.45951 1.46633 1.48283
16999 1.49395 1.50532 1.52367 1.53022 1.53871 1.54289
17000 1.55439 1.55929 1.56224 1.57237 1.57766 1.57934
17001 1.58703 1.59926 1.60043 1.61064 1.61316 1.62013
17002 1.62249 1.62804 1.63046 1.63768 1.63964 1.64502
17003 1.64864 1.65903 1.66022 1.66563 1.67157 1.67398
17004 1.67608 1.68363 1.68809 1.69119 1.69513 1.70290
17005 1.70646 1.70753 1.71275 1.71784 1.72291 1.73280
17006 1.74066 1.74658 1.74883 1.75078 1.76246 1.76357
17007 1.77111 1.77345 1.78035 1.79262 1.79455 1.79798
17008 1.80507 1.80933 1.81476 1.81663 1.82128 1.82771
17009 1.83444 1.83683 1.84751 1.85051 1.85269 1.85522
17010 1.87071 1.87295 1.88143 1.88780 1.89127 1.89346
17011 1.90839 1.91557 1.92023 1.92725 1.93071 1.93234
17012 1.93926 1.94640 1.95501 1.96176 1.96582 1.97287
17013 1.98412 1.99057 1.99178 2.01275 2.02421 2.03224
17014 2.04363 2.04941 2.05211 2.06278 2.07566 2.07952
17015 2.08703 2.09659 2.10454 2.10919 2.11256 2.12909
17016 2.13533 2.14065 2.14591 2.15674 2.16061 2.16787
17017 2.16976 2.17797 2.18557 2.19343 2.20047 2.21180
17018 2.21990 2.22855 2.24296 2.24578 2.25634 2.26041
17019 2.26272 2.26980 2.27423 2.28707 2.28922 2.30781
17020 2.31378 2.32018 2.32314 2.33039 2.34961 2.35347
17021 2.36242 2.38327 2.39564 2.39783 2.40877 2.41617
17022 2.42149 2.42903 2.43315 2.44502 2.45341 2.46695
17023 2.46881 2.47404 2.48462 2.48958 2.49316 2.50399
17024 2.50879 2.51379 2.52551 2.53093 2.53583 2.54748
17025 2.55097 2.55918 2.57183 2.57401 2.58143 2.59949
17026 2.60270 2.60675 2.61339 2.61909 2.62205 2.63660
17027 2.63844 2.64380 2.65504 2.65896 2.66128 2.66572
17028 2.67811 2.68538 2.68635 2.69502 2.69577 2.70073
17029 2.70511 2.71425 2.71991 2.72715 2.73256 2.73856
17030 2.74328 2.74521 2.75472 2.75505 2.76768 2.77198
17031 2.77750 2.78127 2.78769 2.79299 2.80085 2.80248
17032 2.81187 2.81344 2.81998 2.82246 2.82735 2.83828
17033 2.84613 2.84830 2.85170 2.85649 2.85911 2.87049
17034 2.87747 2.87990 2.88221 2.89434 2.90214 2.90391
17035 2.91005 2.91849 2.92611 2.93558 2.94891 2.94992
17036 2.95464 2.96197 2.96797 2.97579 2.98014 2.99062
17037 2.99789 3.00138 3.00535 3.03039 3.03491 3.03762
17038 3.04756 3.05508 3.06393 3.08327 3.09398 3.10630
17039 3.11331 3.12791 3.13199 3.13456 3.14234 3.14404
17040 3.16029 3.16641 3.17162 3.17263 3.18961 3.19763
17041 3.20283 3.21036 3.21655 3.22252 3.22464 3.23081
17042 3.23409 3.24144 3.24646 3.25235 3.26157 3.27202
17043 3.27570 3.28130 3.29160 3.29809 3.30055 3.30132
17044 3.31045 3.31806 3.32339 3.32561 3.33322 3.33858
17045 3.34055 3.34360 3.34714 3.35619 3.35736 3.36474
17046 3.36826 3.37724 3.38570 3.39187 3.39852 3.40629
17047 3.41125 3.42230 3.42464 3.42790 3.42968 3.43740
17048 3.43966 3.44492 3.44878 3.46210 3.47000 3.47501
17049 3.47924 3.48484 3.49983 3.50573 3.51292 3.52003
17050 3.52134 3.52602 3.53176 3.53808 3.53993 3.55406
17051 3.55919 3.56377 3.57446 3.58409 3.59265 3.59305
17052 3.60006 3.60649 3.62029 3.62369 3.63395 3.63756
17053 3.64325 3.64684 3.65594 3.66250 3.67188 3.67855
17054 3.69123 3.69645 3.69895 3.70293 3.70877 3.72563
17055 3.72677 3.75068 3.75412 3.76417 3.78289 3.78337
17056 3.79032 3.79676 3.81489 3.81668 3.83223 3.83898
17057 3.84639 3.85983 3.86830 3.87049 3.88847 3.89618
17058 3.90470 3.91941 3.92360 3.93341 3.95371 3.98218
17059 4.00013 4.02008 4.02318 4.03664 4.05497 4.05598
17060 4.06519 4.07848 4.08521 4.08675 4.09094 4.11365
17061 4.12756 4.13056 4.14830 4.16160 4.17163 4.17572
17062 4.18532 4.19427 4.22092 4.23895 4.24132 4.24962
17063 4.25959 4.26049 4.27745 4.28315 4.29271 4.30538
17064 4.31149 4.31308 4.31679 4.33287 4.33543 4.33863
17065 4.35052 4.36005 4.37105 4.38656 4.39210 4.39651
17066 4.40537 4.41826 4.43687 4.43925 4.44506 4.45109
17067 4.45418 4.46110 4.47076 4.48144 4.52765 4.55689
17068 4.58204 4.58786 4.59593 4.60750 4.61352 4.64853
17069 4.65395 4.67049 4.68009 4.70512 4.73611 4.74158
17070 4.76077 4.77545 4.79892 4.80124 4.80384 4.81622
17071 4.82484 4.84466 4.86870 4.87783 4.90210 4.95268
17072 4.96262 4.98158 4.99752 5.00234 5.01497 5.03639
17073 5.05855 5.06063 5.08685 5.16626 5.19556 5.25072
17074 5.36875 5.40754 5.41549 5.46455 5.46758 5.50371
17075 5.50551 5.51441 5.55140 5.59228 5.65823 5.72100
17076 5.74581 5.82368 5.82514 5.83943 5.86737 5.90031
17077 5.92213 5.94863 6.12321 6.14744 6.16534 6.18942
17078 6.20714 6.27452 6.37915 6.43089 6.64989 6.65777
17079 6.68157 6.70761 6.71467 6.85127 6.87642 6.91431
17080 6.91769 6.93565 6.95945 7.00496 7.03955 7.18093
17081 7.24727 7.26258 7.31206 7.34424 7.38410 7.40608
17082 7.74826 22.34126 22.40986 22.46119 22.51824 22.55786
17083 22.58007 22.61373 22.64133 22.66644 22.68531 22.72577
17084 22.75490 22.77271 22.85992 22.97688 23.01602 23.22141
17085 23.49392 44.22020 44.29349 44.49157
17086 --------------------------------------------------------------
17087
17088 Ground-State Mulliken Net Atomic Charges
17089
17090 Atom Charge (a.u.)
17091 ----------------------------------------
17092 1 Br -0.564054
17093 2 Mg 0.772919
17094 3 O -0.381854
17095 4 C -0.064449
17096 5 H 0.163638
17097 6 H 0.107629
17098 7 C -0.060843
17099 8 H 0.125593
17100 9 H 0.146169
17101 10 C -0.191913
17102 11 H 0.118439
17103 12 H 0.145949
17104 13 C -0.192288
17105 14 H 0.124463
17106 15 H 0.110319
17107 16 O -0.408356
17108 17 C -0.048659
17109 18 H 0.168838
17110 19 H 0.101214
17111 20 C -0.079573
17112 21 H 0.167812
17113 22 H 0.109854
17114 23 C -0.201942
17115 24 H 0.109715
17116 25 H 0.120907
17117 26 C -0.144908
17118 27 H 0.123861
17119 28 H 0.113525
17120 29 C -0.669598
17121 30 H 0.137090
17122 31 C -0.022824
17123 32 H 0.134622
17124 33 C 0.156150
17125 34 H 0.161145
17126 35 C 0.092868
17127 36 C -0.295379
17128 37 H 0.106012
17129 38 C -0.080567
17130 39 H 0.112876
17131 40 C -0.145159
17132 41 H 0.111821
17133 42 C -0.095883
17134 43 H 0.109601
17135 44 C -0.252975
17136 45 H 0.162096
17137 46 O -0.384361
17138 47 C -0.195708
17139 48 H 0.114211
17140 49 H 0.125951
17141 50 H 0.126006
17142 ----------------------------------------
17143 Sum of atomic charges = 0.000000
17144
17145 -----------------------------------------------------------------
17146 Cartesian Multipole Moments
17147 -----------------------------------------------------------------
17148 Charge (ESU x 10^10)
17149 0.0000
17150 Dipole Moment (Debye)
17151 X -2.6093 Y 1.6369 Z 5.5714
17152 Tot 6.3662
17153 Quadrupole Moments (Debye-Ang)
17154 XX -145.0313 XY -18.1871 YY -150.0446
17155 XZ -13.0619 YZ -5.5002 ZZ -161.0058
17156 Octopole Moments (Debye-Ang^2)
17157 XXX -58.5165 XXY 10.3458 XYY 11.9867
17158 YYY -80.5369 XXZ 63.5134 XYZ 32.3309
17159 YYZ 28.2577 XZZ 52.5891 YZZ -23.9197
17160 ZZZ 69.3523
17161 Hexadecapole Moments (Debye-Ang^3)
17162 XXXX -9355.7459 XXXY -169.5033 XXYY -1987.3820
17163 XYYY 217.8167 YYYY -2260.6106 XXXZ -579.7579
17164 XXYZ -49.7419 XYYZ -179.0115 YYYZ -37.4530
17165 XXZZ -1967.5783 XYZZ 23.9737 YYZZ -704.1519
17166 XZZZ -590.6945 YZZZ -69.5449 ZZZZ -1818.3730
17167 -----------------------------------------------------------------
17168 Calculating analytic gradient of the SCF energy
17169 Gradient of SCF Energy
17170 1 2 3 4 5 6
17171 1 -0.0000361 0.0001627 -0.0005641 0.0002000 0.0000468 -0.0000003
17172 2 0.0000568 -0.0003995 0.0009495 0.0000412 -0.0000026 0.0000060
17173 3 0.0001725 -0.0005938 0.0002028 -0.0000549 -0.0001798 0.0000171
17174 7 8 9 10 11 12
17175 1 0.0004877 0.0000125 -0.0000439 0.0000385 -0.0000372 -0.0000167
17176 2 -0.0008656 0.0000097 0.0001034 -0.0001285 0.0000735 -0.0000300
17177 3 0.0003606 -0.0000920 -0.0000511 -0.0000976 -0.0000210 -0.0000214
17178 13 14 15 16 17 18
17179 1 -0.0001222 -0.0000384 -0.0000379 -0.0000636 -0.0001761 0.0000320
17180 2 0.0001401 -0.0000344 -0.0000298 -0.0000515 -0.0002069 -0.0000250
17181 3 0.0000728 0.0000145 0.0000114 0.0000820 -0.0000019 -0.0000714
17182 19 20 21 22 23 24
17183 1 -0.0000095 0.0000207 -0.0002096 0.0000639 -0.0001733 0.0000043
17184 2 0.0000519 0.0002290 0.0000398 -0.0000757 0.0001753 -0.0001006
17185 3 0.0000065 -0.0000114 0.0000526 0.0000759 0.0000416 -0.0000909
17186 25 26 27 28 29 30
17187 1 0.0000087 0.0004179 0.0000084 -0.0000640 -0.0004156 0.0001440
17188 2 0.0000493 -0.0000994 0.0000314 -0.0000393 -0.0003421 0.0003041
17189 3 0.0000133 -0.0001511 0.0000514 0.0000947 0.0003694 -0.0002077
17190 31 32 33 34 35 36
17191 1 0.0001403 0.0000633 0.0003457 -0.0000916 0.0000603 0.0000228
17192 2 -0.0002317 0.0000436 0.0002244 0.0003412 -0.0002096 0.0000188
17193 3 0.0002656 -0.0000230 -0.0002683 -0.0000116 0.0001131 0.0000437
17194 37 38 39 40 41 42
17195 1 0.0001037 -0.0000700 0.0000057 0.0000108 -0.0000063 0.0000349
17196 2 0.0000591 0.0000291 -0.0000249 -0.0000346 0.0000127 -0.0000657
17197 3 -0.0000125 -0.0000734 0.0000087 0.0000902 -0.0000075 -0.0000348
17198 43 44 45 46 47 48
17199 1 -0.0000070 -0.0000876 0.0000770 -0.0003574 0.0002085 -0.0000138
17200 2 0.0000053 0.0000971 0.0000200 -0.0000608 0.0000061 -0.0000423
17201 3 -0.0000009 0.0000067 -0.0000626 0.0001402 -0.0000990 0.0000022
17202 49 50
17203 1 -0.0000066 -0.0000722
17204 2 -0.0000245 0.0000065
17205 3 -0.0000068 -0.0000628
17206 Max gradient component = 9.495E-04
17207 RMS gradient = 1.845E-04
17208 Gradient time: CPU 1845.21 s wall 118.37 s
17209
17210 Step 37 :
17211 Energy is -3702.2838918025
17212 Maximum Tolerance Converged?
17213 Gradient 5.56602296e-04 5.00000000e-05 false
17214 Displacement 9.85020033e-02 1.20000000e-03 false
17215 Energy change 5.96873992e-05 1.00000000e-06 false
17216
17217
17218 OPTIMIZATION CYCLE: 38
17219
17220 Scaling Magnitude of Eigenvalues
17221 Minimum: -25.00000000 Maximum: 25.00000000
17222 144 Hessian Eigenvalues to form next step
17223 0.00040805 0.00230278 0.00283354 0.00366119 0.00415345
17224 0.00673506 0.00844733 0.00939086 0.01011061 0.01101035
17225 0.01423996 0.01794532 0.01904705 0.02068524 0.02090710
17226 0.02156154 0.02203817 0.02246846 0.02252491 0.02300537
17227 0.02310235 0.02332299 0.02337575 0.02504582 0.02688332
17228 0.02725154 0.02781913 0.03087300 0.03290537 0.03497622
17229 0.03783948 0.04243363 0.04553918 0.04678154 0.04834065
17230 0.05081053 0.05109702 0.05323285 0.05340144 0.05443109
17231 0.05525526 0.05676536 0.05728126 0.05804483 0.05881548
17232 0.06166208 0.06211690 0.06280059 0.06391941 0.06481318
17233 0.06857712 0.06888010 0.06963416 0.07051621 0.07154762
17234 0.08755144 0.08787146 0.08857840 0.08899121 0.08987427
17235 0.09117899 0.09214577 0.09594738 0.09815116 0.10212352
17236 0.10449980 0.10595865 0.10963232 0.11405730 0.11511503
17237 0.12209519 0.12369763 0.13066474 0.14214894 0.15962206
17238 0.15998402 0.16007018 0.16054791 0.16107623 0.16321760
17239 0.16753602 0.17128222 0.17532630 0.18265860 0.19786181
17240 0.20310333 0.21214015 0.21453659 0.22008224 0.22093254
17241 0.23612276 0.25079538 0.27335886 0.27908802 0.27952315
17242 0.28214738 0.28378405 0.29187622 0.29836856 0.30449245
17243 0.32228817 0.32584824 0.32693936 0.32868397 0.33237487
17244 0.33602748 0.34272099 0.34328839 0.34387534 0.34461051
17245 0.34624652 0.34696521 0.34753681 0.34789924 0.34838830
17246 0.34945980 0.34954801 0.34979840 0.35001937 0.35048051
17247 0.35072182 0.35460242 0.35613441 0.35685286 0.35691293
17248 0.35701018 0.35877734 0.36454292 0.36669757 0.37162949
17249 0.37376043 0.37796909 0.38090677 0.39814012 0.41263099
17250 0.43124341 0.44297010 0.45810294 0.46008648 0.46765127
17251 0.50153191 0.51150427 0.53248985 0.61636531
17252
17253 Minimum Search taking a RFO step
17254 Searching for Lambda that minimizes along all modes
17255 Value of Lambda -0.00003596
17256 Norm of Stepsize 0.14150715
17257 RMS of Stepsize 0.01179226
17258
17259 Performing Iterative Coordinate Back-Transformation
17260
17261 Starting from Previous Position
17262
17263 iter: 0 rms: 3.0822922661e-02 maxdev: 7.9251323477e-02
17264 iter: 1 rms: 4.4451148529e-04 maxdev: 1.2629537970e-03
17265 iter: 2 rms: 7.4685089192e-08 maxdev: 3.2434759366e-07 Success!
17266
17267 Finished Iterative Coordinate Back-Transformation
17268 ----------------------------------------------------------------
17269 Standard Nuclear Orientation (Angstroms)
17270 I Atom X Y Z
17271 ----------------------------------------------------------------
17272 1 Br -2.8575968709 -1.2801547986 -2.2967057454
17273 2 Mg -1.6685961380 0.2694627899 -0.8274113824
17274 3 O -3.2279467133 1.1265228093 0.2481474003
17275 4 C -4.2366394489 0.2613651920 0.8102014742
17276 5 H -3.9410677797 -0.7683296188 0.6144747342
17277 6 H -4.2752575467 0.4379501096 1.8885444069
17278 7 C -3.8434384970 2.2860261607 -0.3557681016
17279 8 H -3.3687213057 3.1751873319 0.0568794119
17280 9 H -3.6554706894 2.2480100207 -1.4317513396
17281 10 C -5.5206490356 0.6670650626 0.1168468077
17282 11 H -6.4049772545 0.4063109444 0.6958919667
17283 12 H -5.5771169051 0.1792604772 -0.8575699529
17284 13 C -5.3283640267 2.1745794127 -0.0412495030
17285 14 H -5.9415474055 2.6045221455 -0.8310293029
17286 15 H -5.5620648787 2.6896935300 0.8923514339
17287 16 O -0.9963230476 -0.8826111027 0.7220302666
17288 17 C -0.3814296619 -0.2584973968 1.8739321156
17289 18 H -0.0815998661 0.7475445014 1.5823797365
17290 19 H -1.1290735007 -0.2036999648 2.6672915122
17291 20 C -0.4715239108 -2.2128254266 0.5696829056
17292 21 H -0.5817296911 -2.4923154163 -0.4764636809
17293 22 H -1.0670656002 -2.8954205876 1.1838721021
17294 23 C 0.8122324578 -1.1397226831 2.2506702233
17295 24 H 0.6059965971 -1.6919765820 3.1683688125
17296 25 H 1.7115786459 -0.5466298344 2.4018369226
17297 26 C 0.9540450423 -2.0999994766 1.0661587260
17298 27 H 1.5894407729 -1.6634397144 0.2955734310
17299 28 H 1.3706371666 -3.0640154169 1.3535105114
17300 29 C -0.2711403060 1.8019647977 -1.3913572009
17301 30 H -0.4001971533 2.6866602353 -0.7661965617
17302 31 C 1.0352785740 1.1770408505 -1.2554833039
17303 32 H 1.3208042984 0.4973355116 -2.0530823013
17304 33 C 1.8956495757 1.2833945911 -0.2261764179
17305 34 H -0.5043238680 2.0371972825 -2.4320888043
17306 35 C 3.1544396003 0.5444919837 -0.0614513895
17307 36 C 3.6973800285 -0.2615515613 -1.0712861960
17308 37 H 3.2083408440 -0.3266422010 -2.0344353902
17309 38 C 4.8612923630 -0.9782698780 -0.8681762436
17310 39 H 5.2530421125 -1.5927148679 -1.6696551044
17311 40 C 5.5336154956 -0.9101112110 0.3457357851
17312 41 H 6.4463376813 -1.4709053788 0.5003113351
17313 42 C 5.0207792008 -0.1060197041 1.3491922501
17314 43 H 5.5334848838 -0.0326593425 2.3007736023
17315 44 C 3.8505174313 0.6106875967 1.1495265327
17316 45 H 3.4565360570 1.2286957136 1.9450746535
17317 46 O 1.5539352305 2.1140476856 0.8366731733
17318 47 C 2.0517249836 3.4293362492 0.6979224689
17319 48 H 1.7237292322 3.9940301875 1.5708082737
17320 49 H 3.1463544983 3.4348348402 0.6561076371
17321 50 H 1.6611344471 3.9005790284 -0.2094329537
17322 ----------------------------------------------------------------
17323 Molecular Point Group C1 NOp = 1
17324 Largest Abelian Subgroup C1 NOp = 1
17325 Nuclear Repulsion Energy = 2654.53550129 hartrees
17326 There are 103 alpha and 103 beta electrons
17327 Applying Cartesian multipole field
17328 Component Value
17329 --------- -----
17330 (2,0,0) 1.00000E-12
17331 (0,2,0) 2.00000E-11
17332 (0,0,2) -3.00000E-11
17333 Requested basis set is def2-TZVP
17334 There are 367 shells and 893 basis functions
17335 A cutoff of 1.0D-12 yielded 44206 shell pairs
17336 There are 251252 function pairs ( 314648 Cartesian)
17337 Smallest overlap matrix eigenvalue = 7.19E-06
17338 Guess MOs from SCF MO coefficient file
17339
17340 -----------------------------------------------------------------------
17341 General SCF calculation program by
17342 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
17343 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
17344 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
17345 Bang C. Huynh
17346 -----------------------------------------------------------------------
17347 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
17348 Correlation: 1.0000 wB97X-D
17349 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
17350 Dispersion: Grimme D
17351 A restricted SCF calculation will be
17352 performed using DIIS
17353 SCF converges when DIIS error is below 1.0e-08
17354 ---------------------------------------
17355 Cycle Energy DIIS error
17356 ---------------------------------------
17357 1 -3702.2830960529 9.32e-05
17358 2 -3702.2838640016 1.31e-05
17359 3 -3702.2839033215 4.52e-06
17360 4 -3702.2839053446 3.69e-06
17361 5 -3702.2839064152 5.79e-07
17362 6 -3702.2839064583 1.90e-07
17363 7 -3702.2839064648 6.96e-08
17364 8 -3702.2839064654 2.09e-08
17365 9 -3702.2839064655 9.17e-09 Convergence criterion met
17366 ---------------------------------------
17367 SCF time: CPU 6044.54s wall 389.00s
17368 SCF energy = -3702.28390647
17369 Total energy = -3702.28390647
17370
17371 --------------------------------------------------------------
17372
17373 Orbital Energies (a.u.)
17374 --------------------------------------------------------------
17375
17376 Alpha MOs
17377 -- Occupied --
17378 -483.04467 -62.59399 -56.38304 -56.38254 -56.38247 -46.92082
17379 -19.30399 -19.29935 -19.25051 -10.35732 -10.35403 -10.34597
17380 -10.34334 -10.31640 -10.30803 -10.30260 -10.30235 -10.29213
17381 -10.29013 -10.28876 -10.27761 -10.27746 -10.27426 -10.27286
17382 -10.27231 -10.27145 -10.22723 -8.73522 -6.55042 -6.54871
17383 -6.54851 -3.18082 -2.65534 -2.65482 -2.65465 -2.65326
17384 -2.65326 -1.91297 -1.91219 -1.90935 -1.18318 -1.17740
17385 -1.13905 -0.95232 -0.91515 -0.90094 -0.87981 -0.87049
17386 -0.85938 -0.83804 -0.83243 -0.78630 -0.78281 -0.73232
17387 -0.71897 -0.71735 -0.71169 -0.70419 -0.69372 -0.67526
17388 -0.63237 -0.62410 -0.62314 -0.61922 -0.60932 -0.60774
17389 -0.55759 -0.55663 -0.55574 -0.54991 -0.54403 -0.54123
17390 -0.52486 -0.52241 -0.52098 -0.51524 -0.50992 -0.50432
17391 -0.49087 -0.48064 -0.46673 -0.46060 -0.45808 -0.45472
17392 -0.45120 -0.44942 -0.44220 -0.43971 -0.43852 -0.42449
17393 -0.42077 -0.41718 -0.40225 -0.39188 -0.38805 -0.37344
17394 -0.35323 -0.34786 -0.32947 -0.32333 -0.32252 -0.32043
17395 -0.23907
17396 -- Virtual --
17397 0.04502 0.06662 0.07679 0.09981 0.10263 0.11662
17398 0.11728 0.12586 0.13145 0.13412 0.13643 0.14299
17399 0.14779 0.15015 0.15485 0.15681 0.15931 0.16099
17400 0.17056 0.17198 0.17682 0.18110 0.18339 0.18785
17401 0.19086 0.19507 0.19647 0.19961 0.20391 0.20562
17402 0.20897 0.21468 0.21861 0.22149 0.22912 0.23328
17403 0.23505 0.24021 0.24550 0.24829 0.25335 0.26087
17404 0.26151 0.26465 0.27053 0.27171 0.27470 0.28145
17405 0.28410 0.28797 0.29112 0.29327 0.29734 0.29995
17406 0.30773 0.31151 0.31500 0.32086 0.32739 0.32859
17407 0.33432 0.33819 0.34548 0.34631 0.35101 0.35629
17408 0.35898 0.36887 0.37200 0.37620 0.37972 0.38199
17409 0.39097 0.39717 0.40271 0.40417 0.40471 0.41146
17410 0.41583 0.42007 0.42668 0.42991 0.43142 0.44045
17411 0.44136 0.44568 0.45208 0.45641 0.46005 0.46156
17412 0.46323 0.46472 0.46894 0.47020 0.47533 0.47864
17413 0.48049 0.48413 0.48710 0.48975 0.49196 0.49313
17414 0.49569 0.50075 0.50195 0.50413 0.51048 0.51107
17415 0.51483 0.51689 0.51973 0.52029 0.52447 0.52771
17416 0.52930 0.53341 0.53549 0.53771 0.54499 0.54686
17417 0.54990 0.55085 0.55574 0.55954 0.56448 0.56685
17418 0.57268 0.57670 0.57781 0.58129 0.58372 0.58601
17419 0.59567 0.59941 0.60182 0.60835 0.61139 0.61702
17420 0.62737 0.63118 0.63782 0.64371 0.64655 0.65308
17421 0.66191 0.66595 0.67307 0.68109 0.68327 0.68822
17422 0.69957 0.70182 0.71369 0.71947 0.72806 0.73010
17423 0.73930 0.74415 0.74985 0.75893 0.76106 0.76350
17424 0.77317 0.77890 0.78228 0.78610 0.79433 0.80064
17425 0.80431 0.80651 0.81062 0.82015 0.83176 0.84401
17426 0.84764 0.84917 0.85677 0.86566 0.86862 0.87421
17427 0.88000 0.88403 0.88695 0.89158 0.90118 0.90965
17428 0.91140 0.91455 0.92147 0.92706 0.93683 0.94093
17429 0.95075 0.95199 0.95644 0.95753 0.96467 0.96947
17430 0.97765 0.98189 0.98436 0.98714 0.99629 0.99879
17431 1.00497 1.01353 1.01778 1.02687 1.03873 1.04929
17432 1.05776 1.06014 1.06455 1.07667 1.07795 1.08688
17433 1.09433 1.10001 1.10977 1.11972 1.12336 1.12897
17434 1.13424 1.14227 1.14551 1.15229 1.16161 1.16605
17435 1.17174 1.17564 1.17873 1.18532 1.19234 1.20491
17436 1.20736 1.21617 1.22582 1.22675 1.23471 1.24099
17437 1.24976 1.25306 1.25892 1.26012 1.27437 1.28112
17438 1.29067 1.29707 1.30222 1.30460 1.30956 1.31864
17439 1.32243 1.33622 1.34224 1.34893 1.35313 1.36199
17440 1.37038 1.37996 1.38692 1.38833 1.39549 1.40515
17441 1.41574 1.42539 1.42783 1.46047 1.46604 1.48316
17442 1.49429 1.50550 1.52374 1.52987 1.53833 1.54341
17443 1.55403 1.55963 1.56232 1.57223 1.57760 1.57983
17444 1.58690 1.59933 1.60115 1.61046 1.61313 1.62032
17445 1.62233 1.62820 1.63029 1.63739 1.63955 1.64410
17446 1.64923 1.65900 1.65948 1.66537 1.67176 1.67408
17447 1.67627 1.68353 1.68764 1.69104 1.69524 1.70287
17448 1.70592 1.70723 1.71321 1.71824 1.72332 1.73215
17449 1.74082 1.74697 1.74779 1.75087 1.76251 1.76451
17450 1.77074 1.77308 1.78075 1.79228 1.79426 1.79855
17451 1.80553 1.80908 1.81508 1.81682 1.82180 1.82694
17452 1.83446 1.83655 1.84655 1.85061 1.85343 1.85464
17453 1.87069 1.87255 1.88052 1.88707 1.89092 1.89300
17454 1.90819 1.91611 1.92033 1.92788 1.93078 1.93275
17455 1.93905 1.94650 1.95410 1.96108 1.96576 1.97214
17456 1.98467 1.99056 1.99208 2.01256 2.02496 2.03228
17457 2.04279 2.05018 2.05090 2.06220 2.07589 2.07994
17458 2.08673 2.09554 2.10429 2.10959 2.11157 2.12912
17459 2.13424 2.13935 2.14614 2.15654 2.16082 2.16702
17460 2.16929 2.17722 2.18504 2.19328 2.20018 2.21143
17461 2.22014 2.22849 2.24299 2.24571 2.25524 2.26091
17462 2.26188 2.26943 2.27430 2.28782 2.28853 2.30845
17463 2.31493 2.31984 2.32237 2.33027 2.35004 2.35313
17464 2.36317 2.38383 2.39461 2.39872 2.40869 2.41684
17465 2.42058 2.42895 2.43320 2.44518 2.45376 2.46706
17466 2.46888 2.47351 2.48434 2.48948 2.49274 2.50382
17467 2.50861 2.51397 2.52618 2.53081 2.53630 2.54762
17468 2.55116 2.55869 2.57163 2.57415 2.58176 2.59978
17469 2.60269 2.60649 2.61322 2.61904 2.62253 2.63561
17470 2.63824 2.64311 2.65444 2.65760 2.66055 2.66556
17471 2.67737 2.68515 2.68594 2.69449 2.69582 2.70061
17472 2.70548 2.71440 2.72049 2.72711 2.73151 2.73824
17473 2.74309 2.74560 2.75355 2.75483 2.76710 2.77275
17474 2.77802 2.78093 2.78794 2.79349 2.80144 2.80310
17475 2.81194 2.81299 2.81979 2.82179 2.82739 2.83765
17476 2.84622 2.84865 2.85152 2.85675 2.85955 2.87049
17477 2.87690 2.87998 2.88159 2.89432 2.90224 2.90413
17478 2.90993 2.91882 2.92635 2.93529 2.94777 2.95039
17479 2.95601 2.96194 2.96853 2.97563 2.98023 2.99109
17480 2.99763 3.00202 3.00543 3.03086 3.03543 3.03788
17481 3.04796 3.05579 3.06431 3.08359 3.09342 3.10681
17482 3.11336 3.12830 3.13058 3.13397 3.14080 3.14344
17483 3.16106 3.16484 3.17253 3.17300 3.18860 3.19707
17484 3.20193 3.21098 3.21706 3.22235 3.22421 3.23149
17485 3.23474 3.24217 3.24703 3.25256 3.26135 3.27152
17486 3.27563 3.28030 3.29144 3.29832 3.29968 3.30183
17487 3.31058 3.31819 3.32358 3.32489 3.33385 3.33873
17488 3.34055 3.34383 3.34662 3.35601 3.35749 3.36517
17489 3.36791 3.37682 3.38595 3.39157 3.39904 3.40660
17490 3.41087 3.42129 3.42412 3.42832 3.43009 3.43696
17491 3.43971 3.44443 3.44953 3.46078 3.46973 3.47486
17492 3.47955 3.48469 3.50028 3.50580 3.51236 3.51855
17493 3.52106 3.52581 3.53119 3.53808 3.54022 3.55596
17494 3.55901 3.56341 3.57526 3.58432 3.59252 3.59364
17495 3.60033 3.60671 3.62075 3.62378 3.63392 3.63735
17496 3.64351 3.64723 3.65555 3.66257 3.67164 3.67894
17497 3.69167 3.69565 3.69980 3.70135 3.70725 3.72562
17498 3.72686 3.75084 3.75434 3.76394 3.78305 3.78347
17499 3.79017 3.79653 3.81515 3.81708 3.83203 3.83891
17500 3.84673 3.86047 3.86842 3.87071 3.88885 3.89567
17501 3.90424 3.91937 3.92261 3.93364 3.95437 3.98288
17502 4.00024 4.01958 4.02171 4.03641 4.05511 4.05611
17503 4.06541 4.07851 4.08422 4.08681 4.09149 4.11243
17504 4.12665 4.13086 4.14746 4.16146 4.17243 4.17596
17505 4.18649 4.19498 4.22047 4.23944 4.24160 4.24942
17506 4.25971 4.26074 4.27689 4.28335 4.29209 4.30544
17507 4.31088 4.31171 4.31646 4.33288 4.33536 4.33807
17508 4.35041 4.36027 4.36952 4.38512 4.39219 4.39648
17509 4.40454 4.41826 4.43767 4.44001 4.44420 4.45129
17510 4.45365 4.46182 4.47006 4.48097 4.52804 4.55768
17511 4.58189 4.58748 4.59579 4.60808 4.61331 4.64865
17512 4.65478 4.66993 4.68099 4.70499 4.73590 4.74223
17513 4.76134 4.77520 4.79974 4.80013 4.80303 4.81656
17514 4.82493 4.84477 4.86879 4.87809 4.90268 4.95221
17515 4.96224 4.98152 4.99811 5.00278 5.01518 5.03633
17516 5.05829 5.06244 5.08846 5.16645 5.19630 5.25105
17517 5.36918 5.40815 5.41456 5.46491 5.46619 5.50418
17518 5.50663 5.51442 5.55079 5.59332 5.65940 5.71977
17519 5.74637 5.82320 5.82474 5.83944 5.86495 5.89971
17520 5.92224 5.94786 6.12240 6.14738 6.16607 6.18731
17521 6.20588 6.27466 6.37957 6.43194 6.65013 6.65840
17522 6.68107 6.70774 6.71466 6.85118 6.87271 6.91088
17523 6.91757 6.93545 6.95934 7.00774 7.03880 7.18141
17524 7.24674 7.26204 7.30768 7.34524 7.38392 7.40661
17525 7.74947 22.34262 22.40831 22.46054 22.51905 22.56002
17526 22.57964 22.61239 22.64228 22.66445 22.68595 22.72473
17527 22.75515 22.77326 22.86089 22.97770 23.01683 23.22164
17528 23.49481 44.21835 44.29184 44.49301
17529 --------------------------------------------------------------
17530
17531 Ground-State Mulliken Net Atomic Charges
17532
17533 Atom Charge (a.u.)
17534 ----------------------------------------
17535 1 Br -0.566100
17536 2 Mg 0.774005
17537 3 O -0.381923
17538 4 C -0.063404
17539 5 H 0.163216
17540 6 H 0.107516
17541 7 C -0.059192
17542 8 H 0.125461
17543 9 H 0.146116
17544 10 C -0.191133
17545 11 H 0.118594
17546 12 H 0.145230
17547 13 C -0.193476
17548 14 H 0.124601
17549 15 H 0.110450
17550 16 O -0.408002
17551 17 C -0.048477
17552 18 H 0.168546
17553 19 H 0.101034
17554 20 C -0.079019
17555 21 H 0.168289
17556 22 H 0.109586
17557 23 C -0.201104
17558 24 H 0.109619
17559 25 H 0.120419
17560 26 C -0.145041
17561 27 H 0.123850
17562 28 H 0.113559
17563 29 C -0.671897
17564 30 H 0.137603
17565 31 C -0.020162
17566 32 H 0.135809
17567 33 C 0.154089
17568 34 H 0.160671
17569 35 C 0.095045
17570 36 C -0.297524
17571 37 H 0.105392
17572 38 C -0.080168
17573 39 H 0.112864
17574 40 C -0.145571
17575 41 H 0.111731
17576 42 C -0.096167
17577 43 H 0.109499
17578 44 C -0.252400
17579 45 H 0.162173
17580 46 O -0.384771
17581 47 C -0.195765
17582 48 H 0.114206
17583 49 H 0.125849
17584 50 H 0.126271
17585 ----------------------------------------
17586 Sum of atomic charges = 0.000000
17587
17588 -----------------------------------------------------------------
17589 Cartesian Multipole Moments
17590 -----------------------------------------------------------------
17591 Charge (ESU x 10^10)
17592 0.0000
17593 Dipole Moment (Debye)
17594 X -2.7116 Y 1.6866 Z 5.5837
17595 Tot 6.4324
17596 Quadrupole Moments (Debye-Ang)
17597 XX -144.4318 XY -18.2125 YY -150.1486
17598 XZ -12.7822 YZ -5.6193 ZZ -160.9881
17599 Octopole Moments (Debye-Ang^2)
17600 XXX -64.5895 XXY 10.6768 XYY 11.3854
17601 YYY -79.2317 XXZ 62.1862 XYZ 32.5853
17602 YYZ 28.4579 XZZ 51.2464 YZZ -23.2787
17603 ZZZ 68.6990
17604 Hexadecapole Moments (Debye-Ang^3)
17605 XXXX -9337.3608 XXXY -163.6723 XXYY -1987.5066
17606 XYYY 220.4490 YYYY -2268.1658 XXXZ -569.0189
17607 XXYZ -49.1610 XYYZ -178.2854 YYYZ -39.2402
17608 XXZZ -1965.8296 XYZZ 24.8231 YYZZ -704.4812
17609 XZZZ -586.7116 YZZZ -72.0948 ZZZZ -1815.9037
17610 -----------------------------------------------------------------
17611 Calculating analytic gradient of the SCF energy
17612 Gradient of SCF Energy
17613 1 2 3 4 5 6
17614 1 -0.0000601 0.0004021 -0.0006684 0.0001432 -0.0000581 0.0000144
17615 2 -0.0000104 -0.0001999 0.0006116 -0.0002992 0.0000027 0.0000097
17616 3 0.0000247 -0.0001562 -0.0001426 -0.0000283 0.0000416 -0.0000142
17617 7 8 9 10 11 12
17618 1 0.0003363 -0.0000070 -0.0000050 -0.0000710 0.0000024 0.0000144
17619 2 -0.0003115 0.0000750 0.0000272 -0.0000682 0.0000156 0.0000342
17620 3 0.0002314 -0.0000333 -0.0000310 0.0000147 0.0000308 0.0000173
17621 13 14 15 16 17 18
17622 1 -0.0000764 0.0000097 -0.0000099 -0.0002647 0.0000337 0.0000670
17623 2 0.0001202 0.0000150 -0.0000352 0.0000212 -0.0001669 -0.0000254
17624 3 -0.0000270 -0.0000142 0.0000128 0.0000593 -0.0001016 -0.0000227
17625 19 20 21 22 23 24
17626 1 -0.0000258 0.0001057 -0.0000198 0.0000454 -0.0000507 -0.0000224
17627 2 0.0000002 0.0002444 -0.0000157 0.0000082 0.0001735 -0.0000253
17628 3 -0.0000227 -0.0000130 0.0000025 0.0001002 0.0000285 -0.0000490
17629 25 26 27 28 29 30
17630 1 0.0000337 0.0002227 -0.0000647 0.0000257 -0.0002323 -0.0000425
17631 2 -0.0000026 -0.0002150 0.0000347 -0.0000262 -0.0003561 0.0002401
17632 3 0.0000382 -0.0000890 0.0000319 0.0000496 0.0003392 -0.0001209
17633 31 32 33 34 35 36
17634 1 0.0001420 0.0000857 0.0000880 0.0001414 0.0000329 -0.0000486
17635 2 -0.0002255 0.0000015 0.0001294 0.0002836 -0.0000771 0.0000108
17636 3 0.0000614 -0.0000497 -0.0001951 -0.0000158 0.0000371 0.0000056
17637 37 38 39 40 41 42
17638 1 -0.0000267 -0.0000217 0.0000041 0.0000306 -0.0000212 0.0000502
17639 2 0.0000319 0.0000107 -0.0000053 0.0000254 -0.0000245 -0.0000469
17640 3 -0.0000254 -0.0000442 0.0000040 0.0000597 -0.0000047 -0.0000100
17641 43 44 45 46 47 48
17642 1 -0.0000092 -0.0001237 0.0000394 -0.0001782 0.0000415 0.0000084
17643 2 0.0000224 0.0000029 -0.0000050 -0.0000377 0.0000221 0.0000166
17644 3 0.0000045 0.0000070 0.0000015 0.0000679 -0.0000261 0.0000099
17645 49 50
17646 1 0.0000008 -0.0000131
17647 2 -0.0000157 0.0000047
17648 3 -0.0000061 -0.0000387
17649 Max gradient component = 6.684E-04
17650 RMS gradient = 1.306E-04
17651 Gradient time: CPU 1844.29 s wall 118.32 s
17652
17653 Step 38 :
17654 Energy is -3702.2839064655
17655 Maximum Tolerance Converged?
17656 Gradient 4.65859677e-04 5.00000000e-05 false
17657 Displacement 4.73710815e-02 1.20000000e-03 false
17658 Energy change 1.46629936e-05 1.00000000e-06 false
17659
17660
17661 OPTIMIZATION CYCLE: 39
17662
17663 Scaling Magnitude of Eigenvalues
17664 Minimum: -25.00000000 Maximum: 25.00000000
17665 144 Hessian Eigenvalues to form next step
17666 0.00056468 0.00229945 0.00335621 0.00366189 0.00416744
17667 0.00676985 0.00836133 0.00912326 0.00961010 0.01095416
17668 0.01421195 0.01790216 0.01901271 0.01987410 0.02108850
17669 0.02139599 0.02227007 0.02249003 0.02259492 0.02301175
17670 0.02310221 0.02329411 0.02340909 0.02472343 0.02687891
17671 0.02696142 0.02736339 0.03118035 0.03288141 0.03490890
17672 0.03720729 0.04266036 0.04533394 0.04656292 0.04841815
17673 0.05048868 0.05115847 0.05292970 0.05358330 0.05365212
17674 0.05490190 0.05675936 0.05735851 0.05805860 0.05884087
17675 0.06144669 0.06223739 0.06277034 0.06308686 0.06398039
17676 0.06855936 0.06902145 0.06962006 0.07037310 0.07147292
17677 0.08716907 0.08805115 0.08829234 0.08861275 0.08962668
17678 0.09096134 0.09120375 0.09346604 0.09837790 0.09996126
17679 0.10430306 0.10614383 0.10961846 0.11408760 0.11506051
17680 0.12295278 0.12348587 0.13041864 0.14122588 0.15960707
17681 0.15997804 0.16003792 0.16054962 0.16107723 0.16314079
17682 0.16737889 0.17121499 0.17536370 0.17863970 0.20084886
17683 0.20295186 0.21210355 0.21561275 0.22006016 0.22091325
17684 0.23599066 0.25098566 0.27092424 0.27542726 0.27964260
17685 0.28215773 0.28383414 0.28900832 0.29809952 0.30464142
17686 0.32234867 0.32595128 0.32695737 0.32873871 0.33229631
17687 0.34061379 0.34271814 0.34328908 0.34392692 0.34443844
17688 0.34625523 0.34696515 0.34764003 0.34787752 0.34848463
17689 0.34946207 0.34963038 0.34979812 0.35002952 0.35054508
17690 0.35076523 0.35450597 0.35613837 0.35685194 0.35691800
17691 0.35701418 0.35877500 0.35997807 0.36454571 0.37185594
17692 0.37416270 0.37799194 0.38044721 0.39841253 0.41269590
17693 0.43431138 0.44291695 0.45807731 0.45977611 0.46732723
17694 0.50013564 0.51104647 0.53524751 0.61282278
17695
17696 Minimum Search taking a RFO step
17697 Searching for Lambda that minimizes along all modes
17698 Value of Lambda -0.00001673
17699 Norm of Stepsize 0.06666052
17700 RMS of Stepsize 0.00555504
17701
17702 Performing Iterative Coordinate Back-Transformation
17703
17704 Starting from Previous Position
17705
17706 iter: 0 rms: 1.8924895425e-02 maxdev: 5.4876379720e-02
17707 iter: 1 rms: 1.1463855158e-04 maxdev: 4.2154480151e-04
17708 iter: 2 rms: 4.6578347454e-09 maxdev: 1.8923605198e-08 Success!
17709
17710 Finished Iterative Coordinate Back-Transformation
17711 ----------------------------------------------------------------
17712 Standard Nuclear Orientation (Angstroms)
17713 I Atom X Y Z
17714 ----------------------------------------------------------------
17715 1 Br -2.8743192479 -1.2709061559 -2.3014329958
17716 2 Mg -1.6713287781 0.2712426618 -0.8355747764
17717 3 O -3.2176768164 1.1328191766 0.2504640794
17718 4 C -4.2217401139 0.2711340584 0.8263550420
17719 5 H -3.9260401428 -0.7597839659 0.6372634568
17720 6 H -4.2534516783 0.4565918884 1.9034209595
17721 7 C -3.8402319606 2.2867583945 -0.3594167511
17722 8 H -3.3635626174 3.1797903136 0.0422698211
17723 9 H -3.6601520028 2.2391017831 -1.4363381509
17724 10 C -5.5107721319 0.6690693412 0.1381458312
17725 11 H -6.3907625352 0.4109823623 0.7249021718
17726 12 H -5.5725392228 0.1734082306 -0.8320080196
17727 13 C -5.3221771576 2.1754183270 -0.0330168235
17728 14 H -5.9417970910 2.5984265981 -0.8215053972
17729 15 H -5.5494853165 2.6976694058 0.8982105614
17730 16 O -1.0010200640 -0.8854351063 0.7108511200
17731 17 C -0.3859511617 -0.2654638667 1.8654642358
17732 18 H -0.0820668105 0.7400580120 1.5763899857
17733 19 H -1.1344246086 -0.2093512825 2.6579439893
17734 20 C -0.4803056197 -2.2166707875 0.5536677600
17735 21 H -0.5876267799 -2.4913072153 -0.4940835754
17736 22 H -1.0800158004 -2.9000612742 1.1627116039
17737 23 C 0.8030348753 -1.1528689089 2.2423246986
17738 24 H 0.5924104005 -1.7073971666 3.1576924022
17739 25 H 1.7041801328 -0.5637217471 2.3978488092
17740 26 C 0.9437347076 -2.1090379428 1.0543883624
17741 27 H 1.5821962945 -1.6712585567 0.2869017525
17742 28 H 1.3572490730 -3.0753811474 1.3381131746
17743 29 C -0.2678740462 1.7964108225 -1.4042042545
17744 30 H -0.3987100672 2.6838562043 -0.7836371662
17745 31 C 1.0371714429 1.1712405918 -1.2605546186
17746 32 H 1.3247450097 0.4874065608 -2.0537902081
17747 33 C 1.8940106592 1.2816843888 -0.2285367713
17748 34 H -0.4998246667 2.0237815755 -2.4468390945
17749 35 C 3.1539410312 0.5461808222 -0.0577967467
17750 36 C 3.7037773379 -0.2596005513 -1.0641963542
17751 37 H 3.2185678194 -0.3283509984 -2.0290055264
17752 38 C 4.8697705553 -0.9713688312 -0.8556294902
17753 39 H 5.2668519435 -1.5855209970 -1.6547000613
17754 40 C 5.5377591544 -0.8980480314 0.3603220197
17755 41 H 6.4524494836 -1.4544971125 0.5189644648
17756 42 C 5.0181101114 -0.0942754569 1.3605416633
17757 43 H 5.5272718281 -0.0170834877 2.3137225841
17758 44 C 3.8457064956 0.6172938958 1.1554626227
17759 45 H 3.4462750841 1.2351489083 1.9484654708
17760 46 O 1.5476356764 2.1151961941 0.8304445365
17761 47 C 2.0462395312 3.4301318075 0.6922509246
17762 48 H 1.7120096413 3.9968048809 1.5614797567
17763 49 H 3.1411721634 3.4358849432 0.6581655245
17764 50 H 1.6620321048 3.8991833187 -0.2188828663
17765 ----------------------------------------------------------------
17766 Molecular Point Group C1 NOp = 1
17767 Largest Abelian Subgroup C1 NOp = 1
17768 Nuclear Repulsion Energy = 2654.62028743 hartrees
17769 There are 103 alpha and 103 beta electrons
17770 Applying Cartesian multipole field
17771 Component Value
17772 --------- -----
17773 (2,0,0) 1.00000E-12
17774 (0,2,0) 2.00000E-11
17775 (0,0,2) -3.00000E-11
17776 Requested basis set is def2-TZVP
17777 There are 367 shells and 893 basis functions
17778 A cutoff of 1.0D-12 yielded 44218 shell pairs
17779 There are 251302 function pairs ( 314742 Cartesian)
17780 Smallest overlap matrix eigenvalue = 7.19E-06
17781 Guess MOs from SCF MO coefficient file
17782
17783 -----------------------------------------------------------------------
17784 General SCF calculation program by
17785 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
17786 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
17787 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
17788 Bang C. Huynh
17789 -----------------------------------------------------------------------
17790 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
17791 Correlation: 1.0000 wB97X-D
17792 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
17793 Dispersion: Grimme D
17794 A restricted SCF calculation will be
17795 performed using DIIS
17796 SCF converges when DIIS error is below 1.0e-08
17797 ---------------------------------------
17798 Cycle Energy DIIS error
17799 ---------------------------------------
17800 1 -3702.2836035826 5.52e-05
17801 2 -3702.2839004446 8.11e-06
17802 3 -3702.2839151146 2.54e-06
17803 4 -3702.2839156995 2.13e-06
17804 5 -3702.2839160434 2.89e-07
17805 6 -3702.2839160535 1.05e-07
17806 7 -3702.2839160552 3.29e-08
17807 8 -3702.2839160554 1.05e-08
17808 9 -3702.2839160555 4.93e-09 Convergence criterion met
17809 ---------------------------------------
17810 SCF time: CPU 5895.07s wall 380.00s
17811 SCF energy = -3702.28391606
17812 Total energy = -3702.28391606
17813
17814 --------------------------------------------------------------
17815
17816 Orbital Energies (a.u.)
17817 --------------------------------------------------------------
17818
17819 Alpha MOs
17820 -- Occupied --
17821 -483.04469 -62.59402 -56.38307 -56.38256 -56.38249 -46.92070
17822 -19.30410 -19.29933 -19.25044 -10.35744 -10.35419 -10.34609
17823 -10.34351 -10.31635 -10.30809 -10.30263 -10.30224 -10.29230
17824 -10.29026 -10.28871 -10.27756 -10.27740 -10.27421 -10.27278
17825 -10.27229 -10.27138 -10.22716 -8.73525 -6.55044 -6.54874
17826 -6.54854 -3.18072 -2.65536 -2.65484 -2.65468 -2.65329
17827 -2.65328 -1.91289 -1.91209 -1.90925 -1.18309 -1.17733
17828 -1.13899 -0.95224 -0.91534 -0.90104 -0.87975 -0.87056
17829 -0.85961 -0.83797 -0.83239 -0.78629 -0.78283 -0.73225
17830 -0.71902 -0.71751 -0.71178 -0.70435 -0.69367 -0.67521
17831 -0.63252 -0.62414 -0.62315 -0.61926 -0.60926 -0.60777
17832 -0.55760 -0.55665 -0.55574 -0.54989 -0.54421 -0.54123
17833 -0.52500 -0.52237 -0.52097 -0.51523 -0.51002 -0.50428
17834 -0.49080 -0.48074 -0.46678 -0.46065 -0.45804 -0.45478
17835 -0.45137 -0.44957 -0.44240 -0.43980 -0.43855 -0.42455
17836 -0.42085 -0.41709 -0.40225 -0.39203 -0.38816 -0.37344
17837 -0.35325 -0.34783 -0.32942 -0.32327 -0.32254 -0.32045
17838 -0.23886
17839 -- Virtual --
17840 0.04512 0.06668 0.07681 0.09969 0.10263 0.11653
17841 0.11724 0.12575 0.13141 0.13400 0.13637 0.14292
17842 0.14770 0.15009 0.15485 0.15676 0.15915 0.16105
17843 0.17050 0.17191 0.17683 0.18101 0.18341 0.18795
17844 0.19072 0.19494 0.19650 0.19974 0.20399 0.20556
17845 0.20898 0.21475 0.21861 0.22141 0.22913 0.23318
17846 0.23522 0.23996 0.24533 0.24842 0.25313 0.26094
17847 0.26165 0.26448 0.27050 0.27178 0.27461 0.28149
17848 0.28424 0.28833 0.29095 0.29339 0.29732 0.30000
17849 0.30805 0.31150 0.31479 0.32078 0.32740 0.32853
17850 0.33431 0.33845 0.34501 0.34576 0.35090 0.35652
17851 0.35906 0.36880 0.37210 0.37596 0.37961 0.38198
17852 0.39118 0.39697 0.40280 0.40413 0.40475 0.41139
17853 0.41599 0.42016 0.42639 0.42988 0.43140 0.44006
17854 0.44135 0.44572 0.45204 0.45657 0.45988 0.46126
17855 0.46323 0.46482 0.46862 0.46995 0.47545 0.47894
17856 0.48043 0.48417 0.48692 0.48972 0.49191 0.49330
17857 0.49553 0.50079 0.50215 0.50427 0.51024 0.51115
17858 0.51478 0.51680 0.51957 0.52013 0.52440 0.52760
17859 0.52945 0.53337 0.53568 0.53754 0.54530 0.54684
17860 0.55002 0.55096 0.55578 0.55962 0.56463 0.56680
17861 0.57285 0.57717 0.57802 0.58141 0.58390 0.58586
17862 0.59599 0.59974 0.60155 0.60791 0.61134 0.61695
17863 0.62709 0.63145 0.63778 0.64335 0.64644 0.65245
17864 0.66217 0.66584 0.67297 0.68155 0.68341 0.68811
17865 0.69971 0.70137 0.71298 0.71832 0.72810 0.72996
17866 0.73870 0.74411 0.75010 0.75901 0.76070 0.76337
17867 0.77333 0.77866 0.78207 0.78563 0.79477 0.80036
17868 0.80411 0.80631 0.81061 0.82004 0.83207 0.84427
17869 0.84789 0.84924 0.85689 0.86578 0.86867 0.87409
17870 0.88036 0.88399 0.88685 0.89150 0.90082 0.90999
17871 0.91127 0.91484 0.92139 0.92667 0.93744 0.94020
17872 0.95084 0.95227 0.95670 0.95790 0.96527 0.96984
17873 0.97719 0.98237 0.98462 0.98682 0.99652 0.99888
17874 1.00520 1.01350 1.01785 1.02633 1.03858 1.04962
17875 1.05798 1.06033 1.06443 1.07638 1.07797 1.08649
17876 1.09452 1.09975 1.10999 1.11959 1.12306 1.12890
17877 1.13401 1.14197 1.14517 1.15196 1.16143 1.16582
17878 1.17148 1.17553 1.17837 1.18554 1.19228 1.20450
17879 1.20795 1.21645 1.22508 1.22728 1.23387 1.24057
17880 1.24985 1.25324 1.25844 1.26048 1.27379 1.28203
17881 1.29025 1.29711 1.30208 1.30475 1.30915 1.31852
17882 1.32263 1.33611 1.34189 1.34858 1.35334 1.36235
17883 1.37032 1.38015 1.38690 1.38760 1.39508 1.40482
17884 1.41592 1.42527 1.42732 1.46032 1.46634 1.48357
17885 1.49387 1.50555 1.52384 1.53019 1.53840 1.54336
17886 1.55416 1.55995 1.56226 1.57237 1.57733 1.57954
17887 1.58674 1.59912 1.60099 1.61032 1.61306 1.62000
17888 1.62200 1.62829 1.63030 1.63739 1.63956 1.64428
17889 1.64909 1.65899 1.66002 1.66533 1.67169 1.67396
17890 1.67612 1.68349 1.68764 1.69111 1.69514 1.70293
17891 1.70596 1.70739 1.71282 1.71806 1.72248 1.73270
17892 1.74071 1.74661 1.74832 1.75074 1.76245 1.76420
17893 1.77084 1.77357 1.78085 1.79232 1.79461 1.79846
17894 1.80534 1.80903 1.81486 1.81643 1.82182 1.82699
17895 1.83439 1.83643 1.84712 1.85032 1.85311 1.85533
17896 1.87073 1.87260 1.88058 1.88703 1.89080 1.89334
17897 1.90827 1.91568 1.92038 1.92750 1.93065 1.93256
17898 1.93882 1.94647 1.95437 1.96105 1.96575 1.97206
17899 1.98477 1.99054 1.99176 2.01259 2.02476 2.03172
17900 2.04326 2.04957 2.05150 2.06239 2.07564 2.07942
17901 2.08651 2.09567 2.10417 2.10914 2.11181 2.12851
17902 2.13421 2.13995 2.14597 2.15606 2.16076 2.16700
17903 2.16923 2.17785 2.18536 2.19329 2.20033 2.21180
17904 2.22005 2.22855 2.24303 2.24616 2.25570 2.26081
17905 2.26199 2.26952 2.27441 2.28770 2.28899 2.30819
17906 2.31476 2.32007 2.32250 2.33048 2.34991 2.35343
17907 2.36245 2.38322 2.39478 2.39807 2.40898 2.41695
17908 2.42142 2.42904 2.43399 2.44514 2.45394 2.46692
17909 2.46901 2.47353 2.48465 2.48974 2.49285 2.50399
17910 2.50911 2.51416 2.52587 2.53089 2.53619 2.54709
17911 2.55087 2.55853 2.57174 2.57411 2.58145 2.59957
17912 2.60280 2.60665 2.61331 2.61918 2.62242 2.63621
17913 2.63814 2.64327 2.65471 2.65779 2.66090 2.66560
17914 2.67747 2.68513 2.68570 2.69468 2.69582 2.70058
17915 2.70540 2.71441 2.72050 2.72710 2.73149 2.73844
17916 2.74333 2.74579 2.75401 2.75494 2.76715 2.77229
17917 2.77752 2.78085 2.78774 2.79300 2.80127 2.80295
17918 2.81147 2.81304 2.81983 2.82181 2.82722 2.83774
17919 2.84612 2.84851 2.85136 2.85659 2.85925 2.87046
17920 2.87682 2.88022 2.88147 2.89371 2.90213 2.90377
17921 2.90988 2.91856 2.92637 2.93525 2.94798 2.95014
17922 2.95550 2.96169 2.96823 2.97526 2.98039 2.99069
17923 2.99750 3.00190 3.00515 3.03068 3.03522 3.03771
17924 3.04771 3.05585 3.06382 3.08341 3.09342 3.10660
17925 3.11301 3.12810 3.13071 3.13377 3.14130 3.14340
17926 3.16068 3.16518 3.17204 3.17261 3.18909 3.19693
17927 3.20203 3.21079 3.21637 3.22203 3.22403 3.23144
17928 3.23448 3.24193 3.24674 3.25221 3.26121 3.27164
17929 3.27521 3.28105 3.29147 3.29791 3.30002 3.30136
17930 3.31019 3.31820 3.32363 3.32504 3.33348 3.33836
17931 3.34039 3.34375 3.34684 3.35600 3.35728 3.36485
17932 3.36761 3.37692 3.38540 3.39172 3.39890 3.40646
17933 3.41098 3.42169 3.42413 3.42826 3.43018 3.43686
17934 3.43952 3.44434 3.44914 3.46102 3.46948 3.47496
17935 3.47933 3.48475 3.49999 3.50577 3.51255 3.51932
17936 3.52099 3.52575 3.53106 3.53767 3.53985 3.55524
17937 3.55871 3.56317 3.57497 3.58433 3.59220 3.59306
17938 3.60045 3.60630 3.62051 3.62368 3.63403 3.63752
17939 3.64329 3.64722 3.65581 3.66236 3.67180 3.67877
17940 3.69146 3.69544 3.69994 3.70195 3.70750 3.72568
17941 3.72688 3.75034 3.75428 3.76378 3.78289 3.78373
17942 3.79040 3.79642 3.81529 3.81703 3.83175 3.83894
17943 3.84659 3.86023 3.86823 3.87076 3.88861 3.89580
17944 3.90383 3.91890 3.92265 3.93370 3.95440 3.98254
17945 4.00013 4.01965 4.02216 4.03662 4.05531 4.05574
17946 4.06539 4.07837 4.08444 4.08689 4.09128 4.11282
17947 4.12648 4.13082 4.14762 4.16151 4.17263 4.17610
17948 4.18648 4.19497 4.22057 4.23958 4.24140 4.24882
17949 4.25981 4.26103 4.27737 4.28307 4.29220 4.30550
17950 4.31128 4.31171 4.31676 4.33319 4.33556 4.33831
17951 4.35049 4.36027 4.36985 4.38586 4.39193 4.39664
17952 4.40477 4.41873 4.43695 4.43979 4.44452 4.45133
17953 4.45351 4.46202 4.47015 4.48079 4.52796 4.55766
17954 4.58227 4.58761 4.59583 4.60773 4.61372 4.64857
17955 4.65516 4.66994 4.68142 4.70488 4.73548 4.74228
17956 4.76100 4.77528 4.79945 4.79965 4.80311 4.81637
17957 4.82521 4.84421 4.86850 4.87823 4.90227 4.95257
17958 4.96267 4.98160 4.99794 5.00267 5.01506 5.03619
17959 5.05822 5.06188 5.08848 5.16646 5.19649 5.25111
17960 5.36923 5.40815 5.41491 5.46425 5.46613 5.50376
17961 5.50617 5.51416 5.55101 5.59325 5.65932 5.72094
17962 5.74637 5.82248 5.82412 5.83843 5.86521 5.89914
17963 5.92253 5.94802 6.12094 6.14639 6.16621 6.18689
17964 6.20568 6.27492 6.38003 6.43223 6.65039 6.65872
17965 6.68161 6.70791 6.71467 6.85098 6.87312 6.91147
17966 6.91713 6.93511 6.95947 7.00776 7.03934 7.18161
17967 7.24675 7.26153 7.30996 7.34463 7.38333 7.40700
17968 7.74865 22.34171 22.40791 22.46028 22.51925 22.56036
17969 22.57959 22.61289 22.64179 22.66471 22.68586 22.72439
17970 22.75507 22.77303 22.86116 22.97770 23.01682 23.22179
17971 23.49486 44.21834 44.29231 44.49314
17972 --------------------------------------------------------------
17973
17974 Ground-State Mulliken Net Atomic Charges
17975
17976 Atom Charge (a.u.)
17977 ----------------------------------------
17978 1 Br -0.565488
17979 2 Mg 0.772970
17980 3 O -0.381480
17981 4 C -0.063684
17982 5 H 0.162939
17983 6 H 0.107686
17984 7 C -0.060272
17985 8 H 0.125757
17986 9 H 0.146699
17987 10 C -0.191453
17988 11 H 0.118551
17989 12 H 0.145610
17990 13 C -0.193018
17991 14 H 0.124681
17992 15 H 0.110475
17993 16 O -0.408345
17994 17 C -0.048710
17995 18 H 0.168783
17996 19 H 0.101097
17997 20 C -0.079059
17998 21 H 0.168260
17999 22 H 0.109710
18000 23 C -0.201715
18001 24 H 0.109666
18002 25 H 0.121159
18003 26 C -0.145234
18004 27 H 0.123704
18005 28 H 0.113548
18006 29 C -0.670538
18007 30 H 0.137503
18008 31 C -0.020914
18009 32 H 0.135321
18010 33 C 0.154277
18011 34 H 0.161082
18012 35 C 0.096893
18013 36 C -0.297940
18014 37 H 0.105549
18015 38 C -0.079642
18016 39 H 0.112792
18017 40 C -0.146035
18018 41 H 0.111683
18019 42 C -0.095596
18020 43 H 0.109479
18021 44 C -0.254500
18022 45 H 0.162122
18023 46 O -0.384792
18024 47 C -0.195887
18025 48 H 0.114175
18026 49 H 0.125829
18027 50 H 0.126303
18028 ----------------------------------------
18029 Sum of atomic charges = 0.000000
18030
18031 -----------------------------------------------------------------
18032 Cartesian Multipole Moments
18033 -----------------------------------------------------------------
18034 Charge (ESU x 10^10)
18035 0.0000
18036 Dipole Moment (Debye)
18037 X -2.7009 Y 1.6679 Z 5.5942
18038 Tot 6.4321
18039 Quadrupole Moments (Debye-Ang)
18040 XX -144.7070 XY -18.2454 YY -150.0494
18041 XZ -12.9628 YZ -5.5559 ZZ -161.0431
18042 Octopole Moments (Debye-Ang^2)
18043 XXX -62.3730 XXY 10.7858 XYY 11.2985
18044 YYY -80.0673 XXZ 62.9921 XYZ 32.6108
18045 YYZ 28.4088 XZZ 51.7216 YZZ -23.5635
18046 ZZZ 69.2949
18047 Hexadecapole Moments (Debye-Ang^3)
18048 XXXX -9342.6732 XXXY -167.6752 XXYY -1987.8041
18049 XYYY 218.0474 YYYY -2266.4066 XXXZ -574.7637
18050 XXYZ -49.0996 XYYZ -178.9295 YYYZ -38.3492
18051 XXZZ -1966.9054 XYZZ 24.0710 YYZZ -704.9392
18052 XZZZ -589.5654 YZZZ -70.9729 ZZZZ -1818.6482
18053 -----------------------------------------------------------------
18054 Calculating analytic gradient of the SCF energy
18055 Gradient of SCF Energy
18056 1 2 3 4 5 6
18057 1 -0.0000290 0.0002118 -0.0001208 -0.0000015 -0.0000566 0.0000065
18058 2 -0.0000314 -0.0000803 0.0002002 -0.0002090 -0.0000172 0.0000093
18059 3 -0.0000090 -0.0001359 -0.0000393 0.0000462 0.0000182 -0.0000125
18060 7 8 9 10 11 12
18061 1 -0.0000242 -0.0000074 -0.0000080 -0.0000034 0.0000287 0.0000011
18062 2 -0.0000034 0.0000384 0.0000026 0.0000181 -0.0000156 0.0000062
18063 3 0.0000505 -0.0000105 -0.0000095 0.0000180 0.0000102 0.0000130
18064 13 14 15 16 17 18
18065 1 0.0000150 0.0000212 0.0000203 0.0000118 0.0000476 0.0000179
18066 2 0.0000206 0.0000287 -0.0000082 -0.0002392 0.0001910 -0.0000129
18067 3 -0.0000528 -0.0000039 0.0000068 0.0000431 0.0000666 0.0000156
18068 19 20 21 22 23 24
18069 1 0.0000518 0.0000809 0.0000286 0.0000167 -0.0000002 -0.0000040
18070 2 0.0000125 -0.0001146 -0.0000661 0.0000699 0.0001251 -0.0000136
18071 3 0.0000530 -0.0002434 -0.0000084 0.0000604 0.0001027 -0.0000076
18072 25 26 27 28 29 30
18073 1 -0.0000405 -0.0002250 -0.0000383 -0.0000318 -0.0000739 -0.0000129
18074 2 0.0000274 -0.0000043 -0.0000041 0.0000042 -0.0001162 0.0000925
18075 3 0.0000363 -0.0000835 0.0000281 -0.0000398 0.0002111 -0.0000532
18076 31 32 33 34 35 36
18077 1 0.0000504 -0.0000239 0.0000603 0.0000318 -0.0000369 0.0000565
18078 2 -0.0001646 -0.0000049 0.0000896 0.0001318 -0.0000414 0.0000273
18079 3 0.0000102 0.0000101 -0.0000612 -0.0000060 0.0000361 -0.0000252
18080 37 38 39 40 41 42
18081 1 0.0000018 -0.0000258 0.0000040 0.0000165 -0.0000109 0.0000284
18082 2 0.0000015 -0.0000115 0.0000049 0.0000376 -0.0000162 -0.0000400
18083 3 0.0000042 -0.0000286 0.0000045 0.0000418 -0.0000060 -0.0000114
18084 43 44 45 46 47 48
18085 1 -0.0000052 -0.0000218 0.0000154 -0.0000404 -0.0000130 0.0000114
18086 2 0.0000143 0.0000156 0.0000225 -0.0000003 0.0000238 0.0000249
18087 3 0.0000019 -0.0000373 0.0000019 -0.0000330 0.0000247 0.0000083
18088 49 50
18089 1 0.0000143 0.0000046
18090 2 -0.0000039 -0.0000216
18091 3 0.0000012 -0.0000066
18092 Max gradient component = 2.434E-04
18093 RMS gradient = 6.581E-05
18094 Gradient time: CPU 1842.83 s wall 118.22 s
18095
18096 Step 39 :
18097 Energy is -3702.2839160555
18098 Maximum Tolerance Converged?
18099 Gradient 3.50277786e-04 5.00000000e-05 false
18100 Displacement 2.32613202e-02 1.20000000e-03 false
18101 Energy change 9.58999317e-06 1.00000000e-06 false
18102
18103
18104 OPTIMIZATION CYCLE: 40
18105
18106 Scaling Magnitude of Eigenvalues
18107 Minimum: -25.00000000 Maximum: 25.00000000
18108 144 Hessian Eigenvalues to form next step
18109 0.00054780 0.00217653 0.00315939 0.00364928 0.00421197
18110 0.00676816 0.00791005 0.00899794 0.00972334 0.01090535
18111 0.01416503 0.01798285 0.01912596 0.01945144 0.02099912
18112 0.02137377 0.02236952 0.02246236 0.02277581 0.02304194
18113 0.02310369 0.02328203 0.02339192 0.02449457 0.02664722
18114 0.02727420 0.02750812 0.03128385 0.03289289 0.03481385
18115 0.03690506 0.04248635 0.04354674 0.04591808 0.04838532
18116 0.04895366 0.05120308 0.05154738 0.05335289 0.05362203
18117 0.05488533 0.05674893 0.05738569 0.05807291 0.05883788
18118 0.06102880 0.06211421 0.06274680 0.06328003 0.06395064
18119 0.06865692 0.06918700 0.06966609 0.07040817 0.07180017
18120 0.08530621 0.08784484 0.08817274 0.08903808 0.08954738
18121 0.09072139 0.09122174 0.09333490 0.09813069 0.09940024
18122 0.10442876 0.10587604 0.10963907 0.11407676 0.11507388
18123 0.12213274 0.12301674 0.13028986 0.14108705 0.15947522
18124 0.15996392 0.16002047 0.16070897 0.16102681 0.16312418
18125 0.16913154 0.17144158 0.17526167 0.17989167 0.20269845
18126 0.20568115 0.21254863 0.22003955 0.22066043 0.23146435
18127 0.23897910 0.25115507 0.27242375 0.27683612 0.27961917
18128 0.28219599 0.28430228 0.28859481 0.29832521 0.31299014
18129 0.32244630 0.32597225 0.32684410 0.32843330 0.33237572
18130 0.34156379 0.34281680 0.34335249 0.34390156 0.34468584
18131 0.34625237 0.34696515 0.34751871 0.34789857 0.34842078
18132 0.34947571 0.34975393 0.34997443 0.35008558 0.35055538
18133 0.35072785 0.35450404 0.35626973 0.35685257 0.35693349
18134 0.35701564 0.35888410 0.36393380 0.36459065 0.37297392
18135 0.37416398 0.37813087 0.38822690 0.39947746 0.41292534
18136 0.44085879 0.44428386 0.45812256 0.46161143 0.46731366
18137 0.50022082 0.51125479 0.53601324 0.61470984
18138
18139 Minimum Search taking a RFO step
18140 Searching for Lambda that minimizes along all modes
18141 Value of Lambda -0.00000688
18142 Norm of Stepsize 0.04256471
18143 RMS of Stepsize 0.00354706
18144
18145 Performing Iterative Coordinate Back-Transformation
18146
18147 Starting from Previous Position
18148
18149 iter: 0 rms: 1.0586501792e-02 maxdev: 4.0717991737e-02
18150 iter: 1 rms: 6.2454577883e-05 maxdev: 2.5534255823e-04
18151 iter: 2 rms: 1.9171383800e-09 maxdev: 1.1344750553e-08 Success!
18152
18153 Finished Iterative Coordinate Back-Transformation
18154 ----------------------------------------------------------------
18155 Standard Nuclear Orientation (Angstroms)
18156 I Atom X Y Z
18157 ----------------------------------------------------------------
18158 1 Br -2.8868149538 -1.2620238093 -2.2963457430
18159 2 Mg -1.6727434282 0.2764000836 -0.8353905864
18160 3 O -3.2135501727 1.1406280627 0.2545668144
18161 4 C -4.2141639798 0.2803248593 0.8381153296
18162 5 H -3.9133504235 -0.7508396371 0.6587408221
18163 6 H -4.2472031547 0.4754951359 1.9134528465
18164 7 C -3.8416232761 2.2875738952 -0.3639547542
18165 8 H -3.3693584352 3.1854171487 0.0320298095
18166 9 H -3.6605819618 2.2329964962 -1.4403687304
18167 10 C -5.5045618288 0.6657635425 0.1455241008
18168 11 H -6.3838680037 0.4081880440 0.7335595897
18169 12 H -5.5626868890 0.1617140645 -0.8205520377
18170 13 C -5.3232874788 2.1714337340 -0.0378345601
18171 14 H -5.9443233120 2.5845365882 -0.8304375627
18172 15 H -5.5542280187 2.7004483925 0.8886774031
18173 16 O -1.0022463628 -0.8829308412 0.7092293348
18174 17 C -0.3837100980 -0.2685806593 1.8648065889
18175 18 H -0.0793988012 0.7377143006 1.5789746365
18176 19 H -1.1309741584 -0.2147150887 2.6585983387
18177 20 C -0.4849181923 -2.2150652211 0.5476404008
18178 21 H -0.5944872718 -2.4856945333 -0.5008965237
18179 22 H -1.0855839019 -2.8992287780 1.1548650323
18180 23 C 0.8047443855 -1.1593811335 2.2362394499
18181 24 H 0.5954596417 -1.7154233473 3.1510031775
18182 25 H 1.7077168496 -0.5727459407 2.3905393275
18183 26 C 0.9406011643 -2.1126287347 1.0458059166
18184 27 H 1.5785958139 -1.6743747708 0.2780520652
18185 28 H 1.3525375900 -3.0806595014 1.3260849850
18186 29 C -0.2659362869 1.7965533141 -1.4086513265
18187 30 H -0.3977623445 2.6848618211 -0.7897060585
18188 31 C 1.0388506048 1.1718430663 -1.2622347348
18189 32 H 1.3277745585 0.4877000856 -2.0546824015
18190 33 C 1.8938149185 1.2819505962 -0.2285904457
18191 34 H -0.4978767418 2.0204617663 -2.4519525412
18192 35 C 3.1537217264 0.5466920410 -0.0560481996
18193 36 C 3.7043971211 -0.2604587765 -1.0608697393
18194 37 H 3.2199333891 -0.3306898391 -2.0259453837
18195 38 C 4.8705059487 -0.9715557920 -0.8504962090
18196 39 H 5.2684010069 -1.5865483752 -1.6485212625
18197 40 C 5.5375055217 -0.8965081178 0.3658354626
18198 41 H 6.4524906814 -1.4521027432 0.5258152892
18199 42 C 5.0166036782 -0.0919835972 1.3648415500
18200 43 H 5.5248223491 -0.0139125958 2.3184538589
18201 44 C 3.8442053836 0.6189767690 1.1579320463
18202 45 H 3.4433941461 1.2370668504 1.9500571783
18203 46 O 1.5458274737 2.1149499058 0.8301402586
18204 47 C 2.0431227202 3.4304163668 0.6931343413
18205 48 H 1.7078237870 3.9957243046 1.5627985818
18206 49 H 3.1380488600 3.4373824140 0.6595625825
18207 50 H 1.6587862753 3.9001230616 -0.2175985818
18208 ----------------------------------------------------------------
18209 Molecular Point Group C1 NOp = 1
18210 Largest Abelian Subgroup C1 NOp = 1
18211 Nuclear Repulsion Energy = 2655.13566129 hartrees
18212 There are 103 alpha and 103 beta electrons
18213 Applying Cartesian multipole field
18214 Component Value
18215 --------- -----
18216 (2,0,0) 1.00000E-12
18217 (0,2,0) 2.00000E-11
18218 (0,0,2) -3.00000E-11
18219 Requested basis set is def2-TZVP
18220 There are 367 shells and 893 basis functions
18221 A cutoff of 1.0D-12 yielded 44232 shell pairs
18222 There are 251322 function pairs ( 314756 Cartesian)
18223 Smallest overlap matrix eigenvalue = 7.19E-06
18224 Guess MOs from SCF MO coefficient file
18225
18226 -----------------------------------------------------------------------
18227 General SCF calculation program by
18228 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
18229 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
18230 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
18231 Bang C. Huynh
18232 -----------------------------------------------------------------------
18233 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
18234 Correlation: 1.0000 wB97X-D
18235 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
18236 Dispersion: Grimme D
18237 A restricted SCF calculation will be
18238 performed using DIIS
18239 SCF converges when DIIS error is below 1.0e-08
18240 ---------------------------------------
18241 Cycle Energy DIIS error
18242 ---------------------------------------
18243 1 -3702.2837636428 3.54e-05
18244 2 -3702.2839116702 5.83e-06
18245 3 -3702.2839196946 1.66e-06
18246 4 -3702.2839199804 1.31e-06
18247 5 -3702.2839201236 2.38e-07
18248 6 -3702.2839201288 7.55e-08
18249 7 -3702.2839201296 2.03e-08
18250 8 -3702.2839201297 8.53e-09 Convergence criterion met
18251 ---------------------------------------
18252 SCF time: CPU 5302.00s wall 342.00s
18253 SCF energy = -3702.28392013
18254 Total energy = -3702.28392013
18255
18256 --------------------------------------------------------------
18257
18258 Orbital Energies (a.u.)
18259 --------------------------------------------------------------
18260
18261 Alpha MOs
18262 -- Occupied --
18263 -483.04475 -62.59408 -56.38313 -56.38263 -56.38256 -46.92075
18264 -19.30411 -19.29937 -19.25046 -10.35745 -10.35418 -10.34613
18265 -10.34351 -10.31636 -10.30801 -10.30245 -10.30223 -10.29228
18266 -10.29032 -10.28872 -10.27756 -10.27739 -10.27421 -10.27277
18267 -10.27231 -10.27137 -10.22721 -8.73531 -6.55050 -6.54880
18268 -6.54860 -3.18077 -2.65542 -2.65491 -2.65474 -2.65335
18269 -2.65335 -1.91295 -1.91214 -1.90930 -1.18307 -1.17737
18270 -1.13904 -0.95224 -0.91529 -0.90110 -0.87976 -0.87050
18271 -0.85957 -0.83798 -0.83240 -0.78636 -0.78291 -0.73226
18272 -0.71893 -0.71751 -0.71184 -0.70436 -0.69368 -0.67522
18273 -0.63256 -0.62409 -0.62316 -0.61923 -0.60928 -0.60776
18274 -0.55761 -0.55667 -0.55575 -0.54990 -0.54416 -0.54123
18275 -0.52505 -0.52236 -0.52091 -0.51526 -0.51002 -0.50430
18276 -0.49081 -0.48070 -0.46682 -0.46062 -0.45804 -0.45482
18277 -0.45132 -0.44955 -0.44241 -0.43976 -0.43854 -0.42456
18278 -0.42092 -0.41709 -0.40230 -0.39211 -0.38824 -0.37346
18279 -0.35330 -0.34785 -0.32946 -0.32327 -0.32260 -0.32052
18280 -0.23882
18281 -- Virtual --
18282 0.04512 0.06668 0.07685 0.09967 0.10270 0.11653
18283 0.11718 0.12572 0.13141 0.13400 0.13638 0.14296
18284 0.14773 0.15006 0.15491 0.15676 0.15913 0.16114
18285 0.17050 0.17187 0.17687 0.18095 0.18351 0.18800
18286 0.19061 0.19503 0.19650 0.19975 0.20401 0.20555
18287 0.20907 0.21485 0.21865 0.22140 0.22915 0.23303
18288 0.23536 0.23999 0.24540 0.24861 0.25310 0.26104
18289 0.26168 0.26441 0.27046 0.27182 0.27454 0.28153
18290 0.28441 0.28860 0.29090 0.29349 0.29743 0.30018
18291 0.30834 0.31155 0.31471 0.32079 0.32741 0.32857
18292 0.33421 0.33875 0.34481 0.34548 0.35096 0.35668
18293 0.35925 0.36871 0.37202 0.37582 0.37964 0.38215
18294 0.39139 0.39681 0.40285 0.40392 0.40482 0.41145
18295 0.41610 0.42044 0.42628 0.42988 0.43158 0.43967
18296 0.44144 0.44588 0.45198 0.45665 0.45984 0.46102
18297 0.46328 0.46474 0.46843 0.46988 0.47554 0.47915
18298 0.48037 0.48426 0.48684 0.48952 0.49203 0.49345
18299 0.49550 0.50084 0.50234 0.50436 0.51023 0.51127
18300 0.51475 0.51687 0.51939 0.52016 0.52453 0.52766
18301 0.52969 0.53326 0.53584 0.53760 0.54532 0.54702
18302 0.55026 0.55104 0.55584 0.55960 0.56465 0.56674
18303 0.57296 0.57748 0.57841 0.58179 0.58398 0.58603
18304 0.59636 0.59998 0.60128 0.60779 0.61146 0.61687
18305 0.62710 0.63149 0.63783 0.64321 0.64672 0.65235
18306 0.66278 0.66574 0.67286 0.68192 0.68344 0.68826
18307 0.70014 0.70146 0.71258 0.71795 0.72820 0.72991
18308 0.73835 0.74404 0.75021 0.75910 0.76026 0.76322
18309 0.77360 0.77876 0.78203 0.78542 0.79510 0.79999
18310 0.80393 0.80618 0.81062 0.81982 0.83240 0.84452
18311 0.84775 0.84922 0.85700 0.86577 0.86875 0.87414
18312 0.88030 0.88389 0.88679 0.89160 0.90061 0.91034
18313 0.91123 0.91529 0.92141 0.92666 0.93829 0.94006
18314 0.95070 0.95234 0.95689 0.95808 0.96551 0.97029
18315 0.97727 0.98281 0.98476 0.98693 0.99679 0.99904
18316 1.00538 1.01351 1.01810 1.02619 1.03853 1.04988
18317 1.05819 1.06041 1.06431 1.07623 1.07778 1.08643
18318 1.09460 1.09975 1.10998 1.11961 1.12287 1.12915
18319 1.13407 1.14176 1.14511 1.15180 1.16125 1.16594
18320 1.17145 1.17559 1.17815 1.18584 1.19262 1.20457
18321 1.20833 1.21662 1.22483 1.22776 1.23366 1.24038
18322 1.24977 1.25324 1.25840 1.26068 1.27346 1.28266
18323 1.29015 1.29713 1.30204 1.30489 1.30893 1.31844
18324 1.32280 1.33612 1.34181 1.34850 1.35350 1.36233
18325 1.37025 1.38005 1.38678 1.38746 1.39482 1.40467
18326 1.41612 1.42537 1.42738 1.46028 1.46648 1.48344
18327 1.49385 1.50561 1.52391 1.53019 1.53858 1.54341
18328 1.55429 1.56030 1.56244 1.57241 1.57738 1.57939
18329 1.58682 1.59904 1.60110 1.61032 1.61301 1.61990
18330 1.62174 1.62821 1.63048 1.63744 1.63938 1.64455
18331 1.64904 1.65894 1.66056 1.66522 1.67184 1.67405
18332 1.67611 1.68334 1.68755 1.69124 1.69531 1.70309
18333 1.70639 1.70787 1.71263 1.71800 1.72249 1.73313
18334 1.74061 1.74640 1.74896 1.75081 1.76258 1.76419
18335 1.77095 1.77395 1.78089 1.79246 1.79484 1.79859
18336 1.80528 1.80904 1.81485 1.81650 1.82193 1.82708
18337 1.83416 1.83639 1.84747 1.85021 1.85307 1.85566
18338 1.87090 1.87247 1.88080 1.88708 1.89087 1.89374
18339 1.90857 1.91555 1.92054 1.92743 1.93051 1.93239
18340 1.93858 1.94612 1.95406 1.96115 1.96576 1.97220
18341 1.98485 1.99039 1.99143 2.01266 2.02494 2.03160
18342 2.04358 2.04938 2.05184 2.06252 2.07554 2.07918
18343 2.08643 2.09567 2.10434 2.10917 2.11187 2.12837
18344 2.13409 2.14018 2.14587 2.15583 2.16071 2.16710
18345 2.16927 2.17781 2.18580 2.19332 2.20024 2.21231
18346 2.21979 2.22874 2.24311 2.24632 2.25564 2.26084
18347 2.26182 2.26955 2.27467 2.28775 2.28915 2.30813
18348 2.31501 2.32017 2.32251 2.33111 2.34985 2.35325
18349 2.36236 2.38289 2.39444 2.39810 2.40921 2.41678
18350 2.42214 2.42887 2.43431 2.44551 2.45393 2.46690
18351 2.46904 2.47353 2.48495 2.48970 2.49323 2.50410
18352 2.50928 2.51427 2.52571 2.53102 2.53631 2.54708
18353 2.55068 2.55833 2.57192 2.57414 2.58136 2.59938
18354 2.60309 2.60678 2.61351 2.61960 2.62250 2.63683
18355 2.63828 2.64339 2.65505 2.65795 2.66133 2.66566
18356 2.67747 2.68517 2.68579 2.69474 2.69582 2.70079
18357 2.70553 2.71457 2.72052 2.72708 2.73143 2.73865
18358 2.74361 2.74608 2.75426 2.75489 2.76715 2.77211
18359 2.77747 2.78100 2.78758 2.79294 2.80156 2.80296
18360 2.81110 2.81306 2.81992 2.82167 2.82698 2.83767
18361 2.84629 2.84849 2.85149 2.85660 2.85903 2.87054
18362 2.87678 2.88027 2.88162 2.89371 2.90209 2.90346
18363 2.91005 2.91859 2.92636 2.93531 2.94816 2.95013
18364 2.95544 2.96152 2.96821 2.97550 2.98060 2.99085
18365 2.99744 3.00176 3.00516 3.03087 3.03534 3.03799
18366 3.04764 3.05589 3.06360 3.08372 3.09346 3.10646
18367 3.11294 3.12822 3.13074 3.13372 3.14143 3.14352
18368 3.16068 3.16518 3.17191 3.17270 3.18930 3.19687
18369 3.20218 3.21090 3.21609 3.22203 3.22442 3.23135
18370 3.23442 3.24193 3.24677 3.25220 3.26133 3.27191
18371 3.27511 3.28162 3.29151 3.29767 3.30019 3.30130
18372 3.31014 3.31827 3.32373 3.32516 3.33354 3.33832
18373 3.34052 3.34383 3.34676 3.35613 3.35722 3.36487
18374 3.36751 3.37702 3.38532 3.39187 3.39887 3.40641
18375 3.41114 3.42200 3.42431 3.42862 3.43030 3.43676
18376 3.43959 3.44422 3.44892 3.46133 3.46930 3.47499
18377 3.47943 3.48478 3.49989 3.50599 3.51281 3.51966
18378 3.52108 3.52571 3.53097 3.53732 3.53962 3.55554
18379 3.55874 3.56309 3.57485 3.58423 3.59211 3.59304
18380 3.60075 3.60632 3.62047 3.62357 3.63433 3.63777
18381 3.64336 3.64716 3.65604 3.66216 3.67182 3.67880
18382 3.69162 3.69540 3.70024 3.70234 3.70750 3.72553
18383 3.72705 3.75028 3.75445 3.76346 3.78285 3.78401
18384 3.79043 3.79605 3.81552 3.81715 3.83170 3.83903
18385 3.84674 3.86042 3.86822 3.87081 3.88878 3.89588
18386 3.90393 3.91883 3.92286 3.93375 3.95465 3.98238
18387 4.00007 4.01949 4.02244 4.03663 4.05524 4.05568
18388 4.06543 4.07857 4.08420 4.08703 4.09136 4.11329
18389 4.12646 4.13091 4.14752 4.16161 4.17272 4.17629
18390 4.18689 4.19507 4.22069 4.23996 4.24149 4.24889
18391 4.25985 4.26146 4.27760 4.28293 4.29210 4.30556
18392 4.31128 4.31175 4.31655 4.33317 4.33562 4.33857
18393 4.35049 4.36027 4.37004 4.38645 4.39184 4.39680
18394 4.40483 4.41870 4.43677 4.43974 4.44505 4.45128
18395 4.45352 4.46245 4.46973 4.48061 4.52785 4.55764
18396 4.58258 4.58785 4.59554 4.60771 4.61410 4.64854
18397 4.65524 4.67002 4.68172 4.70496 4.73529 4.74221
18398 4.76108 4.77537 4.79911 4.79961 4.80316 4.81628
18399 4.82527 4.84374 4.86845 4.87837 4.90233 4.95278
18400 4.96283 4.98205 4.99816 5.00280 5.01504 5.03641
18401 5.05820 5.06218 5.08880 5.16647 5.19667 5.25120
18402 5.36930 5.40827 5.41528 5.46422 5.46633 5.50358
18403 5.50622 5.51403 5.55087 5.59349 5.65955 5.72201
18404 5.74644 5.82245 5.82442 5.83780 5.86507 5.89856
18405 5.92271 5.94756 6.12059 6.14653 6.16649 6.18723
18406 6.20583 6.27516 6.38024 6.43250 6.65041 6.65870
18407 6.68187 6.70787 6.71464 6.85092 6.87350 6.91235
18408 6.91686 6.93500 6.95967 7.00733 7.03978 7.18169
18409 7.24652 7.26162 7.31056 7.34452 7.38312 7.40725
18410 7.74843 22.34180 22.40823 22.46027 22.51947 22.56062
18411 22.57959 22.61335 22.64209 22.66498 22.68573 22.72467
18412 22.75509 22.77313 22.86134 22.97795 23.01710 23.22183
18413 23.49501 44.21854 44.29217 44.49349
18414 --------------------------------------------------------------
18415
18416 Ground-State Mulliken Net Atomic Charges
18417
18418 Atom Charge (a.u.)
18419 ----------------------------------------
18420 1 Br -0.565094
18421 2 Mg 0.771960
18422 3 O -0.381139
18423 4 C -0.063475
18424 5 H 0.162652
18425 6 H 0.107769
18426 7 C -0.060536
18427 8 H 0.125709
18428 9 H 0.147132
18429 10 C -0.191881
18430 11 H 0.118416
18431 12 H 0.146140
18432 13 C -0.192849
18433 14 H 0.124670
18434 15 H 0.110521
18435 16 O -0.408624
18436 17 C -0.049015
18437 18 H 0.168785
18438 19 H 0.101101
18439 20 C -0.079331
18440 21 H 0.168218
18441 22 H 0.109902
18442 23 C -0.201389
18443 24 H 0.109643
18444 25 H 0.121238
18445 26 C -0.145036
18446 27 H 0.123400
18447 28 H 0.113613
18448 29 C -0.669507
18449 30 H 0.137508
18450 31 C -0.021185
18451 32 H 0.134869
18452 33 C 0.153692
18453 34 H 0.161218
18454 35 C 0.099000
18455 36 C -0.299175
18456 37 H 0.105616
18457 38 C -0.079072
18458 39 H 0.112764
18459 40 C -0.146546
18460 41 H 0.111665
18461 42 C -0.095023
18462 43 H 0.109492
18463 44 C -0.255596
18464 45 H 0.162172
18465 46 O -0.384848
18466 47 C -0.195796
18467 48 H 0.114176
18468 49 H 0.125841
18469 50 H 0.126234
18470 ----------------------------------------
18471 Sum of atomic charges = 0.000000
18472
18473 -----------------------------------------------------------------
18474 Cartesian Multipole Moments
18475 -----------------------------------------------------------------
18476 Charge (ESU x 10^10)
18477 0.0000
18478 Dipole Moment (Debye)
18479 X -2.6826 Y 1.6530 Z 5.5818
18480 Tot 6.4097
18481 Quadrupole Moments (Debye-Ang)
18482 XX -144.9016 XY -18.2517 YY -149.9991
18483 XZ -12.9933 YZ -5.4969 ZZ -161.0035
18484 Octopole Moments (Debye-Ang^2)
18485 XXX -60.8897 XXY 10.6606 XYY 11.3876
18486 YYY -80.8963 XXZ 63.1455 XYZ 32.5575
18487 YYZ 28.1390 XZZ 51.8708 YZZ -23.9540
18488 ZZZ 68.7576
18489 Hexadecapole Moments (Debye-Ang^3)
18490 XXXX -9349.7703 XXXY -167.5409 XXYY -1988.0052
18491 XYYY 219.0710 YYYY -2264.4489 XXXZ -577.3959
18492 XXYZ -48.5752 XYYZ -179.1477 YYYZ -36.4574
18493 XXZZ -1966.9658 XYZZ 24.6401 YYZZ -704.0300
18494 XZZZ -590.7405 YZZZ -68.8859 ZZZZ -1815.3576
18495 -----------------------------------------------------------------
18496 Calculating analytic gradient of the SCF energy
18497 Gradient of SCF Energy
18498 1 2 3 4 5 6
18499 1 -0.0000568 0.0000982 0.0000984 -0.0000602 0.0000063 0.0000089
18500 2 -0.0000140 0.0000210 -0.0000839 -0.0000211 0.0000101 -0.0000041
18501 3 0.0000323 -0.0001622 0.0000341 0.0000451 -0.0000245 0.0000025
18502 7 8 9 10 11 12
18503 1 -0.0001106 -0.0000024 -0.0000040 0.0000160 0.0000122 -0.0000038
18504 2 0.0000802 -0.0000071 -0.0000135 0.0000583 -0.0000161 -0.0000140
18505 3 -0.0000645 0.0000093 0.0000048 -0.0000196 -0.0000047 -0.0000146
18506 13 14 15 16 17 18
18507 1 0.0000302 0.0000088 0.0000071 -0.0001998 0.0001038 -0.0000274
18508 2 -0.0000444 0.0000098 0.0000055 0.0000056 0.0000968 -0.0000115
18509 3 -0.0000029 0.0000064 0.0000054 0.0000204 -0.0000052 -0.0000135
18510 19 20 21 22 23 24
18511 1 -0.0000097 0.0000527 0.0000412 -0.0000111 0.0000432 -0.0000046
18512 2 -0.0000135 -0.0000799 0.0000188 0.0000208 -0.0000375 0.0000027
18513 3 -0.0000164 0.0000206 0.0000111 0.0000007 0.0000053 0.0000130
18514 25 26 27 28 29 30
18515 1 -0.0000148 -0.0000959 0.0000062 0.0000178 -0.0000500 0.0000092
18516 2 -0.0000261 0.0000056 0.0000065 0.0000146 -0.0000198 -0.0000170
18517 3 0.0000028 0.0000482 -0.0000168 -0.0000286 0.0001282 -0.0000185
18518 31 32 33 34 35 36
18519 1 0.0000747 -0.0000481 -0.0000284 -0.0000115 0.0000395 0.0000237
18520 2 -0.0000190 -0.0000145 0.0000864 0.0000290 0.0000001 0.0000022
18521 3 0.0000092 0.0000300 -0.0000031 -0.0000065 0.0000051 -0.0000135
18522 37 38 39 40 41 42
18523 1 0.0000002 -0.0000064 0.0000036 -0.0000105 0.0000026 0.0000063
18524 2 -0.0000020 -0.0000167 0.0000065 0.0000238 -0.0000013 -0.0000135
18525 3 0.0000090 0.0000035 0.0000011 0.0000040 -0.0000023 0.0000055
18526 43 44 45 46 47 48
18527 1 -0.0000003 0.0000161 -0.0000115 0.0000424 -0.0000095 -0.0000025
18528 2 0.0000012 0.0000001 0.0000101 -0.0000019 -0.0000038 -0.0000175
18529 3 0.0000006 -0.0000243 0.0000036 -0.0000300 -0.0000010 -0.0000030
18530 49 50
18531 1 0.0000065 0.0000043
18532 2 -0.0000010 -0.0000007
18533 3 0.0000041 0.0000097
18534 Max gradient component = 1.998E-04
18535 RMS gradient = 3.968E-05
18536 Gradient time: CPU 1851.85 s wall 118.80 s
18537
18538 Step 40 :
18539 Energy is -3702.2839201297
18540 Maximum Tolerance Converged?
18541 Gradient 2.47087776e-04 5.00000000e-05 false
18542 Displacement 1.73981907e-02 1.20000000e-03 false
18543 Energy change 4.07423659e-06 1.00000000e-06 false
18544
18545
18546 OPTIMIZATION CYCLE: 41
18547
18548 Scaling Magnitude of Eigenvalues
18549 Minimum: -25.00000000 Maximum: 25.00000000
18550 144 Hessian Eigenvalues to form next step
18551 0.00051856 0.00207049 0.00327506 0.00367283 0.00421226
18552 0.00683743 0.00732149 0.00893648 0.00980741 0.01078747
18553 0.01412272 0.01799579 0.01850373 0.01971206 0.02099854
18554 0.02137843 0.02235530 0.02252752 0.02274269 0.02301263
18555 0.02309745 0.02330734 0.02342819 0.02435456 0.02671365
18556 0.02732349 0.02760959 0.03129550 0.03289237 0.03524391
18557 0.03627919 0.03999313 0.04323359 0.04592003 0.04845496
18558 0.04954995 0.05131044 0.05159611 0.05334717 0.05367048
18559 0.05486269 0.05661429 0.05734555 0.05825158 0.05882914
18560 0.06079779 0.06199538 0.06271330 0.06319111 0.06397637
18561 0.06860153 0.06918381 0.06955959 0.07040373 0.07177249
18562 0.08522691 0.08774542 0.08828567 0.08892154 0.08977292
18563 0.09074164 0.09165159 0.09345495 0.09797703 0.09938010
18564 0.10449375 0.10558971 0.10963123 0.11406910 0.11510181
18565 0.12297957 0.12805910 0.13067848 0.14063892 0.15932551
18566 0.15994771 0.16001699 0.16064209 0.16100023 0.16307965
18567 0.16757364 0.17126374 0.17582161 0.18076116 0.20291433
18568 0.20602539 0.21262242 0.22010441 0.22070193 0.23066169
18569 0.23886650 0.25116434 0.27237675 0.27648996 0.27985671
18570 0.28229219 0.28387867 0.28831500 0.29817501 0.31792549
18571 0.32265189 0.32596515 0.32683634 0.32831467 0.33240853
18572 0.34191525 0.34279876 0.34334909 0.34394918 0.34460049
18573 0.34632212 0.34696874 0.34757652 0.34799798 0.34868524
18574 0.34947724 0.34975971 0.34996440 0.35006488 0.35055500
18575 0.35093464 0.35452869 0.35676671 0.35685191 0.35700985
18576 0.35713429 0.35899570 0.36237152 0.36459418 0.37291562
18577 0.37473063 0.38027873 0.38701510 0.39873917 0.41289185
18578 0.43876254 0.44332979 0.45811680 0.46121814 0.46798078
18579 0.50226062 0.51154508 0.53646000 0.61597106
18580
18581 Minimum Search taking a RFO step
18582 Searching for Lambda that minimizes along all modes
18583 Value of Lambda -0.00000228
18584 Norm of Stepsize 0.02494793
18585 RMS of Stepsize 0.00207899
18586
18587 Performing Iterative Coordinate Back-Transformation
18588
18589 Starting from Previous Position
18590
18591 iter: 0 rms: 7.2523916758e-03 maxdev: 2.3771609087e-02
18592 iter: 1 rms: 1.9884498569e-05 maxdev: 6.7788012051e-05
18593 iter: 2 rms: 1.3205213666e-10 maxdev: 6.6123688914e-10 Success!
18594
18595 Finished Iterative Coordinate Back-Transformation
18596 ----------------------------------------------------------------
18597 Standard Nuclear Orientation (Angstroms)
18598 I Atom X Y Z
18599 ----------------------------------------------------------------
18600 1 Br -2.8908851693 -1.2571883611 -2.2965815006
18601 2 Mg -1.6728001720 0.2790948936 -0.8365445287
18602 3 O -3.2110108227 1.1444831187 0.2546528429
18603 4 C -4.2085616243 0.2857252925 0.8453441728
18604 5 H -3.9060731854 -0.7458748517 0.6713024285
18605 6 H -4.2395887617 0.4869613907 1.9196338260
18606 7 C -3.8427240663 2.2878247428 -0.3670354120
18607 8 H -3.3716348413 3.1881288255 0.0247037688
18608 9 H -3.6633785521 2.2293913191 -1.4435118559
18609 10 C -5.5013237095 0.6646909633 0.1536584538
18610 11 H -6.3789112929 0.4084101776 0.7448498485
18611 12 H -5.5602675817 0.1555624346 -0.8096712171
18612 13 C -5.3236857043 2.1697897605 -0.0379071870
18613 14 H -5.9470134967 2.5771300956 -0.8317020449
18614 15 H -5.5544977068 2.7031666392 0.8861190756
18615 16 O -1.0005168603 -0.8823335911 0.7056865149
18616 17 C -0.3823142178 -0.2714402510 1.8631910186
18617 18 H -0.0766508231 0.7352142538 1.5800326584
18618 19 H -1.1300914185 -0.2187103653 2.6565846803
18619 20 C -0.4842598249 -2.2145118897 0.5410079004
18620 21 H -0.5933349751 -2.4822315527 -0.5083506239
18621 22 H -1.0862167571 -2.8997947688 1.1456824093
18622 23 C 0.8049518055 -1.1643574250 2.2333891523
18623 24 H 0.5942873561 -1.7223346592 3.1466444286
18624 25 H 1.7084258938 -0.5790351626 2.3898238127
18625 26 C 0.9409354369 -2.1149711756 1.0409217473
18626 27 H 1.5802966857 -1.6757827652 0.2748780665
18627 28 H 1.3513567218 -3.0841441324 1.3195497607
18628 29 C -0.2647735064 1.7972753341 -1.4129753749
18629 30 H -0.3971908990 2.6864523879 -0.7954179725
18630 31 C 1.0396656877 1.1724740002 -1.2644434773
18631 32 H 1.3295977110 0.4879262623 -2.0562190238
18632 33 C 1.8930046448 1.2827508364 -0.2294317931
18633 34 H -0.4964782261 2.0187077370 -2.4567875743
18634 35 C 3.1524338690 0.5473949936 -0.0546981655
18635 36 C 3.7044431805 -0.2603564269 -1.0582932016
18636 37 H 3.2215934705 -0.3307547604 -2.0241763347
18637 38 C 4.8699468121 -0.9718146554 -0.8457475861
18638 39 H 5.2688655349 -1.5872849725 -1.6428994675
18639 40 C 5.5349278011 -0.8967042240 0.3716762403
18640 41 H 6.4494602297 -1.4525400384 0.5333791262
18641 42 C 5.0126590503 -0.0916172106 1.3695398584
18642 43 H 5.5192714762 -0.0135386185 2.3240065179
18643 44 C 3.8408933234 0.6197246808 1.1604652407
18644 45 H 3.4389267018 1.2380662246 1.9517879857
18645 46 O 1.5436834073 2.1164877680 0.8283206697
18646 47 C 2.0409401390 3.4319258563 0.6911045141
18647 48 H 1.7045455893 3.9977733891 1.5600085269
18648 49 H 3.1358929800 3.4390165517 0.6588107155
18649 50 H 1.6576248059 3.9010568061 -0.2203618840
18650 ----------------------------------------------------------------
18651 Molecular Point Group C1 NOp = 1
18652 Largest Abelian Subgroup C1 NOp = 1
18653 Nuclear Repulsion Energy = 2655.37180508 hartrees
18654 There are 103 alpha and 103 beta electrons
18655 Applying Cartesian multipole field
18656 Component Value
18657 --------- -----
18658 (2,0,0) 1.00000E-12
18659 (0,2,0) 2.00000E-11
18660 (0,0,2) -3.00000E-11
18661 Requested basis set is def2-TZVP
18662 There are 367 shells and 893 basis functions
18663 A cutoff of 1.0D-12 yielded 44239 shell pairs
18664 There are 251449 function pairs ( 314987 Cartesian)
18665 Smallest overlap matrix eigenvalue = 7.19E-06
18666 Guess MOs from SCF MO coefficient file
18667
18668 -----------------------------------------------------------------------
18669 General SCF calculation program by
18670 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
18671 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
18672 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
18673 Bang C. Huynh
18674 -----------------------------------------------------------------------
18675 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
18676 Correlation: 1.0000 wB97X-D
18677 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
18678 Dispersion: Grimme D
18679 A restricted SCF calculation will be
18680 performed using DIIS
18681 SCF converges when DIIS error is below 1.0e-08
18682 ---------------------------------------
18683 Cycle Energy DIIS error
18684 ---------------------------------------
18685 1 -3702.2838568041 2.30e-05
18686 2 -3702.2839183754 3.80e-06
18687 3 -3702.2839216740 1.32e-06
18688 4 -3702.2839218189 9.71e-07
18689 5 -3702.2839218951 1.52e-07
18690 6 -3702.2839218975 4.85e-08
18691 7 -3702.2839218979 1.52e-08
18692 8 -3702.2839218980 5.74e-09 Convergence criterion met
18693 ---------------------------------------
18694 SCF time: CPU 5220.27s wall 336.00s
18695 SCF energy = -3702.28392190
18696 Total energy = -3702.28392190
18697
18698 --------------------------------------------------------------
18699
18700 Orbital Energies (a.u.)
18701 --------------------------------------------------------------
18702
18703 Alpha MOs
18704 -- Occupied --
18705 -483.04472 -62.59404 -56.38309 -56.38259 -56.38252 -46.92076
18706 -19.30418 -19.29942 -19.25044 -10.35748 -10.35428 -10.34617
18707 -10.34356 -10.31634 -10.30803 -10.30245 -10.30218 -10.29231
18708 -10.29035 -10.28871 -10.27756 -10.27739 -10.27420 -10.27276
18709 -10.27231 -10.27135 -10.22719 -8.73527 -6.55047 -6.54877
18710 -6.54856 -3.18078 -2.65539 -2.65487 -2.65470 -2.65332
18711 -2.65331 -1.91296 -1.91215 -1.90931 -1.18316 -1.17742
18712 -1.13901 -0.95223 -0.91531 -0.90113 -0.87975 -0.87055
18713 -0.85960 -0.83797 -0.83239 -0.78634 -0.78287 -0.73224
18714 -0.71895 -0.71758 -0.71187 -0.70439 -0.69367 -0.67521
18715 -0.63263 -0.62410 -0.62316 -0.61927 -0.60927 -0.60781
18716 -0.55763 -0.55676 -0.55575 -0.54989 -0.54417 -0.54121
18717 -0.52509 -0.52236 -0.52094 -0.51525 -0.51005 -0.50429
18718 -0.49081 -0.48073 -0.46689 -0.46066 -0.45803 -0.45482
18719 -0.45136 -0.44959 -0.44246 -0.43977 -0.43853 -0.42454
18720 -0.42094 -0.41708 -0.40232 -0.39215 -0.38829 -0.37343
18721 -0.35326 -0.34783 -0.32944 -0.32327 -0.32256 -0.32049
18722 -0.23875
18723 -- Virtual --
18724 0.04513 0.06668 0.07687 0.09968 0.10272 0.11652
18725 0.11715 0.12569 0.13138 0.13397 0.13635 0.14295
18726 0.14771 0.15003 0.15494 0.15674 0.15910 0.16118
18727 0.17051 0.17185 0.17687 0.18091 0.18353 0.18804
18728 0.19054 0.19504 0.19652 0.19977 0.20400 0.20556
18729 0.20911 0.21490 0.21867 0.22138 0.22916 0.23296
18730 0.23543 0.23993 0.24539 0.24867 0.25304 0.26108
18731 0.26172 0.26440 0.27050 0.27184 0.27451 0.28153
18732 0.28449 0.28867 0.29088 0.29353 0.29748 0.30026
18733 0.30846 0.31156 0.31467 0.32076 0.32742 0.32858
18734 0.33415 0.33889 0.34484 0.34531 0.35092 0.35679
18735 0.35936 0.36868 0.37200 0.37570 0.37959 0.38220
18736 0.39157 0.39674 0.40286 0.40384 0.40484 0.41144
18737 0.41615 0.42055 0.42621 0.42987 0.43168 0.43937
18738 0.44149 0.44595 0.45196 0.45669 0.45976 0.46086
18739 0.46322 0.46470 0.46836 0.46985 0.47560 0.47927
18740 0.48033 0.48428 0.48680 0.48946 0.49202 0.49355
18741 0.49548 0.50086 0.50246 0.50438 0.51019 0.51126
18742 0.51475 0.51692 0.51932 0.52012 0.52452 0.52770
18743 0.52981 0.53324 0.53592 0.53767 0.54534 0.54703
18744 0.55034 0.55110 0.55587 0.55954 0.56457 0.56672
18745 0.57299 0.57759 0.57851 0.58195 0.58404 0.58604
18746 0.59650 0.60003 0.60111 0.60772 0.61148 0.61686
18747 0.62720 0.63144 0.63784 0.64309 0.64684 0.65231
18748 0.66298 0.66570 0.67288 0.68204 0.68347 0.68830
18749 0.70028 0.70145 0.71226 0.71779 0.72819 0.72987
18750 0.73810 0.74397 0.75019 0.75908 0.76001 0.76329
18751 0.77389 0.77892 0.78202 0.78545 0.79530 0.79987
18752 0.80383 0.80618 0.81069 0.81982 0.83245 0.84464
18753 0.84766 0.84924 0.85704 0.86577 0.86881 0.87422
18754 0.88027 0.88382 0.88657 0.89164 0.90058 0.91060
18755 0.91131 0.91536 0.92142 0.92658 0.93854 0.93994
18756 0.95062 0.95233 0.95709 0.95825 0.96562 0.97046
18757 0.97722 0.98296 0.98478 0.98704 0.99691 0.99916
18758 1.00551 1.01352 1.01825 1.02604 1.03861 1.05004
18759 1.05837 1.06059 1.06414 1.07625 1.07769 1.08638
18760 1.09461 1.09970 1.10987 1.11960 1.12282 1.12928
18761 1.13412 1.14170 1.14509 1.15180 1.16111 1.16600
18762 1.17151 1.17560 1.17810 1.18584 1.19266 1.20459
18763 1.20852 1.21664 1.22468 1.22798 1.23351 1.24037
18764 1.24975 1.25329 1.25842 1.26086 1.27349 1.28306
18765 1.29005 1.29710 1.30212 1.30492 1.30872 1.31843
18766 1.32277 1.33615 1.34162 1.34841 1.35361 1.36240
18767 1.37029 1.38012 1.38661 1.38753 1.39488 1.40454
18768 1.41622 1.42546 1.42731 1.46025 1.46667 1.48334
18769 1.49393 1.50567 1.52401 1.53031 1.53862 1.54340
18770 1.55445 1.56050 1.56256 1.57246 1.57730 1.57934
18771 1.58687 1.59908 1.60109 1.61031 1.61296 1.61979
18772 1.62162 1.62831 1.63047 1.63736 1.63935 1.64462
18773 1.64907 1.65897 1.66076 1.66510 1.67190 1.67420
18774 1.67610 1.68337 1.68757 1.69131 1.69536 1.70310
18775 1.70641 1.70818 1.71250 1.71798 1.72265 1.73340
18776 1.74054 1.74628 1.74919 1.75095 1.76262 1.76418
18777 1.77108 1.77406 1.78088 1.79247 1.79502 1.79856
18778 1.80522 1.80912 1.81483 1.81650 1.82194 1.82713
18779 1.83412 1.83640 1.84765 1.85019 1.85308 1.85594
18780 1.87090 1.87245 1.88075 1.88702 1.89088 1.89383
18781 1.90864 1.91541 1.92062 1.92728 1.93047 1.93258
18782 1.93840 1.94596 1.95401 1.96108 1.96572 1.97228
18783 1.98491 1.99018 1.99130 2.01264 2.02507 2.03154
18784 2.04371 2.04920 2.05204 2.06263 2.07541 2.07891
18785 2.08638 2.09559 2.10446 2.10917 2.11176 2.12837
18786 2.13406 2.14031 2.14575 2.15574 2.16062 2.16703
18787 2.16923 2.17784 2.18597 2.19322 2.20017 2.21240
18788 2.21968 2.22880 2.24311 2.24630 2.25580 2.26076
18789 2.26180 2.26944 2.27460 2.28774 2.28915 2.30805
18790 2.31503 2.32023 2.32245 2.33139 2.34984 2.35327
18791 2.36210 2.38271 2.39452 2.39806 2.40920 2.41668
18792 2.42236 2.42876 2.43454 2.44573 2.45393 2.46690
18793 2.46902 2.47344 2.48500 2.48976 2.49327 2.50405
18794 2.50946 2.51425 2.52549 2.53114 2.53626 2.54717
18795 2.55053 2.55818 2.57197 2.57407 2.58133 2.59932
18796 2.60324 2.60695 2.61359 2.61972 2.62259 2.63707
18797 2.63826 2.64343 2.65506 2.65797 2.66149 2.66557
18798 2.67741 2.68505 2.68576 2.69467 2.69578 2.70075
18799 2.70555 2.71465 2.72040 2.72705 2.73131 2.73873
18800 2.74384 2.74617 2.75431 2.75481 2.76711 2.77200
18801 2.77734 2.78111 2.78753 2.79308 2.80166 2.80290
18802 2.81100 2.81298 2.81986 2.82164 2.82687 2.83771
18803 2.84634 2.84855 2.85151 2.85660 2.85883 2.87036
18804 2.87672 2.88032 2.88165 2.89371 2.90210 2.90340
18805 2.91003 2.91876 2.92648 2.93541 2.94822 2.95014
18806 2.95545 2.96150 2.96818 2.97548 2.98067 2.99079
18807 2.99733 3.00174 3.00512 3.03088 3.03534 3.03812
18808 3.04767 3.05596 3.06344 3.08387 3.09342 3.10643
18809 3.11296 3.12825 3.13073 3.13369 3.14145 3.14354
18810 3.16073 3.16513 3.17187 3.17287 3.18952 3.19677
18811 3.20215 3.21084 3.21592 3.22213 3.22457 3.23132
18812 3.23440 3.24199 3.24676 3.25220 3.26130 3.27192
18813 3.27509 3.28191 3.29158 3.29765 3.30035 3.30127
18814 3.31002 3.31825 3.32380 3.32526 3.33345 3.33820
18815 3.34050 3.34378 3.34673 3.35615 3.35706 3.36491
18816 3.36753 3.37695 3.38530 3.39188 3.39893 3.40642
18817 3.41125 3.42212 3.42439 3.42875 3.43031 3.43670
18818 3.43962 3.44417 3.44879 3.46141 3.46912 3.47494
18819 3.47966 3.48478 3.49990 3.50604 3.51281 3.51976
18820 3.52108 3.52571 3.53097 3.53722 3.53935 3.55554
18821 3.55868 3.56295 3.57480 3.58422 3.59211 3.59306
18822 3.60077 3.60642 3.62053 3.62348 3.63440 3.63795
18823 3.64334 3.64720 3.65622 3.66198 3.67176 3.67877
18824 3.69170 3.69527 3.70035 3.70226 3.70742 3.72551
18825 3.72707 3.75009 3.75448 3.76329 3.78282 3.78406
18826 3.79034 3.79584 3.81561 3.81724 3.83166 3.83900
18827 3.84676 3.86053 3.86822 3.87073 3.88889 3.89594
18828 3.90397 3.91883 3.92295 3.93380 3.95486 3.98242
18829 3.99997 4.01931 4.02244 4.03661 4.05507 4.05569
18830 4.06550 4.07874 4.08391 4.08713 4.09137 4.11329
18831 4.12639 4.13097 4.14736 4.16157 4.17276 4.17627
18832 4.18700 4.19512 4.22068 4.24018 4.24147 4.24883
18833 4.25981 4.26157 4.27776 4.28285 4.29204 4.30551
18834 4.31106 4.31172 4.31649 4.33318 4.33566 4.33868
18835 4.35050 4.36031 4.37000 4.38669 4.39186 4.39683
18836 4.40467 4.41873 4.43657 4.43974 4.44515 4.45125
18837 4.45345 4.46267 4.46947 4.48069 4.52788 4.55759
18838 4.58268 4.58790 4.59543 4.60775 4.61414 4.64854
18839 4.65525 4.67016 4.68196 4.70505 4.73544 4.74219
18840 4.76102 4.77549 4.79874 4.79947 4.80324 4.81632
18841 4.82528 4.84368 4.86857 4.87833 4.90242 4.95276
18842 4.96296 4.98211 4.99819 5.00267 5.01501 5.03640
18843 5.05809 5.06224 5.08871 5.16648 5.19668 5.25117
18844 5.36932 5.40834 5.41540 5.46409 5.46635 5.50366
18845 5.50629 5.51394 5.55092 5.59354 5.65957 5.72250
18846 5.74647 5.82244 5.82456 5.83776 5.86503 5.89864
18847 5.92273 5.94748 6.12053 6.14648 6.16650 6.18722
18848 6.20575 6.27517 6.38030 6.43250 6.65046 6.65884
18849 6.68197 6.70797 6.71457 6.85086 6.87315 6.91226
18850 6.91677 6.93489 6.95971 7.00742 7.04012 7.18164
18851 7.24644 7.26157 7.31062 7.34434 7.38303 7.40723
18852 7.74814 22.34212 22.40837 22.46029 22.51944 22.56066
18853 22.57954 22.61338 22.64210 22.66503 22.68565 22.72467
18854 22.75522 22.77328 22.86137 22.97805 23.01714 23.22188
18855 23.49506 44.21859 44.29200 44.49377
18856 --------------------------------------------------------------
18857
18858 Ground-State Mulliken Net Atomic Charges
18859
18860 Atom Charge (a.u.)
18861 ----------------------------------------
18862 1 Br -0.564977
18863 2 Mg 0.771686
18864 3 O -0.380899
18865 4 C -0.063657
18866 5 H 0.162532
18867 6 H 0.107813
18868 7 C -0.060669
18869 8 H 0.125716
18870 9 H 0.147376
18871 10 C -0.191867
18872 11 H 0.118389
18873 12 H 0.146261
18874 13 C -0.192844
18875 14 H 0.124707
18876 15 H 0.110556
18877 16 O -0.408781
18878 17 C -0.049112
18879 18 H 0.168793
18880 19 H 0.101120
18881 20 C -0.079536
18882 21 H 0.168235
18883 22 H 0.109979
18884 23 C -0.201668
18885 24 H 0.109627
18886 25 H 0.121438
18887 26 C -0.144619
18888 27 H 0.123226
18889 28 H 0.113609
18890 29 C -0.668642
18891 30 H 0.137447
18892 31 C -0.021628
18893 32 H 0.134670
18894 33 C 0.153547
18895 34 H 0.161212
18896 35 C 0.099788
18897 36 C -0.299507
18898 37 H 0.105637
18899 38 C -0.078793
18900 39 H 0.112754
18901 40 C -0.146867
18902 41 H 0.111657
18903 42 C -0.094494
18904 43 H 0.109497
18905 44 C -0.256348
18906 45 H 0.162111
18907 46 O -0.384882
18908 47 C -0.195795
18909 48 H 0.114156
18910 49 H 0.125823
18911 50 H 0.126226
18912 ----------------------------------------
18913 Sum of atomic charges = 0.000000
18914
18915 -----------------------------------------------------------------
18916 Cartesian Multipole Moments
18917 -----------------------------------------------------------------
18918 Charge (ESU x 10^10)
18919 0.0000
18920 Dipole Moment (Debye)
18921 X -2.6785 Y 1.6437 Z 5.5864
18922 Tot 6.4097
18923 Quadrupole Moments (Debye-Ang)
18924 XX -144.9747 XY -18.2667 YY -149.9727
18925 XZ -13.0426 YZ -5.4723 ZZ -161.0105
18926 Octopole Moments (Debye-Ang^2)
18927 XXX -60.4787 XXY 10.5905 XYY 11.4093
18928 YYY -81.3522 XXZ 63.3344 XYZ 32.4894
18929 YYZ 28.0597 XZZ 51.9772 YZZ -24.1322
18930 ZZZ 68.8008
18931 Hexadecapole Moments (Debye-Ang^3)
18932 XXXX -9347.4853 XXXY -166.9767 XXYY -1987.0692
18933 XYYY 220.2414 YYYY -2264.5658 XXXZ -579.3723
18934 XXYZ -48.4029 XYYZ -179.3756 YYYZ -35.3473
18935 XXZZ -1966.2248 XYZZ 25.0797 YYZZ -704.1965
18936 XZZZ -591.8074 YZZZ -67.7390 ZZZZ -1815.8082
18937 -----------------------------------------------------------------
18938 Calculating analytic gradient of the SCF energy
18939 Gradient of SCF Energy
18940 1 2 3 4 5 6
18941 1 -0.0000529 0.0000062 0.0001562 -0.0000530 0.0000090 0.0000027
18942 2 -0.0000050 0.0000428 -0.0001541 0.0000303 0.0000066 0.0000060
18943 3 0.0000252 -0.0000958 -0.0000089 0.0000171 -0.0000298 -0.0000039
18944 7 8 9 10 11 12
18945 1 -0.0000931 0.0000066 0.0000039 -0.0000011 -0.0000096 0.0000135
18946 2 0.0001051 -0.0000183 -0.0000171 0.0000387 -0.0000088 -0.0000129
18947 3 -0.0000535 0.0000011 0.0000141 0.0000066 -0.0000080 -0.0000064
18948 13 14 15 16 17 18
18949 1 0.0000193 -0.0000065 0.0000025 -0.0001885 0.0000485 -0.0000099
18950 2 -0.0000556 0.0000035 0.0000026 0.0000137 0.0000700 -0.0000151
18951 3 0.0000028 0.0000039 0.0000008 0.0000107 0.0000098 -0.0000074
18952 19 20 21 22 23 24
18953 1 -0.0000076 0.0000592 0.0000112 -0.0000098 0.0000452 -0.0000113
18954 2 -0.0000118 -0.0000404 0.0000138 0.0000147 -0.0000482 0.0000055
18955 3 -0.0000151 0.0000226 0.0000030 -0.0000109 -0.0000331 0.0000035
18956 25 26 27 28 29 30
18957 1 -0.0000041 -0.0000417 -0.0000005 0.0000290 -0.0000450 0.0000071
18958 2 -0.0000186 0.0000039 0.0000023 0.0000052 0.0000485 -0.0000348
18959 3 0.0000005 0.0000796 -0.0000111 -0.0000123 0.0000765 0.0000124
18960 31 32 33 34 35 36
18961 1 0.0001263 -0.0000428 -0.0000490 -0.0000190 0.0000368 -0.0000029
18962 2 0.0000004 -0.0000214 0.0000163 -0.0000171 0.0000304 0.0000019
18963 3 0.0000039 0.0000008 0.0000301 0.0000014 -0.0000286 0.0000078
18964 37 38 39 40 41 42
18965 1 0.0000019 0.0000027 0.0000006 -0.0000116 0.0000038 -0.0000000
18966 2 -0.0000069 -0.0000026 0.0000022 0.0000039 0.0000038 0.0000037
18967 3 0.0000025 0.0000053 0.0000005 -0.0000015 -0.0000000 0.0000037
18968 43 44 45 46 47 48
18969 1 -0.0000009 0.0000078 -0.0000078 0.0000803 -0.0000086 -0.0000031
18970 2 -0.0000030 -0.0000024 -0.0000040 0.0000381 -0.0000112 -0.0000078
18971 3 -0.0000006 -0.0000050 0.0000022 -0.0000350 0.0000076 -0.0000010
18972 49 50
18973 1 -0.0000021 0.0000024
18974 2 0.0000004 0.0000028
18975 3 0.0000022 0.0000094
18976 Max gradient component = 1.885E-04
18977 RMS gradient = 3.742E-05
18978 Gradient time: CPU 1845.14 s wall 118.49 s
18979
18980 Step 41 :
18981 Energy is -3702.2839218980
18982 Maximum Tolerance Converged?
18983 Gradient 2.26066564e-04 5.00000000e-05 false
18984 Displacement 7.89710791e-03 1.20000000e-03 false
18985 Energy change 1.76823369e-06 1.00000000e-06 false
18986
18987
18988 OPTIMIZATION CYCLE: 42
18989
18990 Scaling Magnitude of Eigenvalues
18991 Minimum: -25.00000000 Maximum: 25.00000000
18992 144 Hessian Eigenvalues to form next step
18993 0.00044596 0.00197138 0.00321412 0.00366358 0.00421779
18994 0.00545092 0.00706488 0.00883204 0.00972080 0.01047875
18995 0.01403545 0.01750154 0.01808986 0.01960398 0.02107329
18996 0.02139873 0.02236337 0.02261999 0.02286025 0.02303525
18997 0.02314452 0.02339695 0.02354778 0.02419471 0.02681960
18998 0.02729326 0.02778121 0.03128436 0.03252858 0.03294652
18999 0.03611813 0.03836924 0.04300206 0.04591989 0.04851532
19000 0.04959420 0.05115149 0.05159823 0.05339947 0.05378291
19001 0.05455806 0.05619345 0.05742417 0.05817969 0.05882787
19002 0.06059847 0.06236794 0.06257954 0.06362032 0.06550960
19003 0.06854058 0.06923838 0.06964060 0.07046602 0.07176002
19004 0.08590315 0.08742046 0.08825369 0.08914789 0.09047402
19005 0.09088991 0.09155195 0.09323236 0.09798549 0.09918763
19006 0.10451153 0.10508601 0.10959843 0.11416744 0.11520544
19007 0.12036990 0.12309947 0.13169956 0.14081462 0.15788365
19008 0.15980057 0.16001535 0.16006337 0.16094585 0.16195633
19009 0.16380850 0.17111502 0.17555037 0.18006414 0.20274686
19010 0.20610320 0.21348889 0.22002550 0.22068796 0.23058733
19011 0.23897302 0.25119363 0.27152518 0.27702194 0.27974924
19012 0.28232913 0.28655611 0.28817981 0.29792633 0.32064859
19013 0.32206212 0.32614259 0.32683354 0.32836127 0.33206599
19014 0.34059979 0.34298684 0.34336566 0.34399997 0.34447430
19015 0.34604439 0.34698763 0.34763918 0.34772164 0.34847039
19016 0.34952656 0.34976641 0.34999558 0.35055197 0.35058418
19017 0.35084180 0.35463350 0.35663449 0.35685811 0.35700914
19018 0.35704136 0.35887463 0.36062873 0.36474416 0.37280261
19019 0.37443192 0.37941377 0.38808477 0.39776949 0.41258425
19020 0.42854786 0.44265988 0.45739362 0.45823181 0.46725175
19021 0.49973243 0.51082479 0.53584409 0.61285452
19022
19023 Minimum Search taking a RFO step
19024 Searching for Lambda that minimizes along all modes
19025 Value of Lambda -0.00000351
19026 Norm of Stepsize 0.04507090
19027 RMS of Stepsize 0.00375591
19028
19029 Performing Iterative Coordinate Back-Transformation
19030
19031 Starting from Previous Position
19032
19033 iter: 0 rms: 1.4218669360e-02 maxdev: 4.2880027876e-02
19034 iter: 1 rms: 6.5168842467e-05 maxdev: 1.8858630456e-04
19035 iter: 2 rms: 1.0888973488e-09 maxdev: 4.7314282055e-09 Success!
19036
19037 Finished Iterative Coordinate Back-Transformation
19038 ----------------------------------------------------------------
19039 Standard Nuclear Orientation (Angstroms)
19040 I Atom X Y Z
19041 ----------------------------------------------------------------
19042 1 Br -2.8971503890 -1.2505750841 -2.2977861995
19043 2 Mg -1.6726746397 0.2827662006 -0.8400446538
19044 3 O -3.2056169310 1.1509917996 0.2551767440
19045 4 C -4.1978761330 0.2951442977 0.8582659385
19046 5 H -3.8935733775 -0.7372651647 0.6922722616
19047 6 H -4.2242167858 0.5057416081 1.9309130357
19048 7 C -3.8430326207 2.2887282154 -0.3708915284
19049 8 H -3.3728631963 3.1927473789 0.0133350160
19050 9 H -3.6679280322 2.2240508643 -1.4477142476
19051 10 C -5.4950800651 0.6648920589 0.1698813701
19052 11 H -6.3691154732 0.4114786494 0.7675342737
19053 12 H -5.5574746565 0.1478309909 -0.7889477893
19054 13 C -5.3224713915 2.1689203566 -0.0349998796
19055 14 H -5.9500972993 2.5675051160 -0.8298470921
19056 15 H -5.5514745711 2.7094111797 0.8853158953
19057 16 O -0.9966834370 -0.8819500221 0.6982178073
19058 17 C -0.3788428196 -0.2775157032 1.8590598585
19059 18 H -0.0706110036 0.7297366073 1.5807916895
19060 19 H -1.1274537861 -0.2266201875 2.6518149783
19061 20 C -0.4830769780 -2.2143957410 0.5281280442
19062 21 H -0.5918457108 -2.4772313055 -0.5225307289
19063 22 H -1.0871122037 -2.9013395544 1.1288834668
19064 23 C 0.8059140065 -1.1746741293 2.2269183618
19065 24 H 0.5926597335 -1.7364226839 3.1372508517
19066 25 H 1.7104351496 -0.5920627087 2.3874121900
19067 26 C 0.9417449012 -2.1202840722 1.0303968631
19068 27 H 1.5833682021 -1.6793797417 0.2673006834
19069 28 H 1.3492194532 -3.0916480511 1.3057448494
19070 29 C -0.2629766154 1.7972260451 -1.4235569178
19071 30 H -0.3966274139 2.6889283944 -0.8099387612
19072 31 C 1.0406742126 1.1724222794 -1.2699049031
19073 32 H 1.3330233777 0.4865726473 -2.0596827242
19074 33 C 1.8905514594 1.2839751986 -0.2321201192
19075 34 H -0.4934809726 2.0129667349 -2.4687236032
19076 35 C 3.1491830801 0.5488345831 -0.0519424924
19077 36 C 3.7049864150 -0.2599097433 -1.0526458228
19078 37 H 3.2260110876 -0.3309349590 -2.0204209475
19079 38 C 4.8694191754 -0.9715651990 -0.8348529543
19080 39 H 5.2711790146 -1.5879766716 -1.6298562399
19081 40 C 5.5296632551 -0.8955835411 0.3850843232
19082 41 H 6.4433965818 -1.4515030678 0.5509324309
19083 42 C 5.0038538253 -0.0891406252 1.3800363834
19084 43 H 5.5068535442 -0.0102122386 2.3363496388
19085 44 C 3.8331380345 0.6223488380 1.1657503364
19086 45 H 3.4284092078 1.2417092775 1.9548522690
19087 46 O 1.5371585228 2.1189480412 0.8233953226
19088 47 C 2.0344568799 3.4343590519 0.6861152449
19089 48 H 1.6944059673 4.0015222117 1.5527487345
19090 49 H 3.1295216419 3.4418152848 0.6581489683
19091 50 H 1.6545758925 3.9019011614 -0.2276204890
19092 ----------------------------------------------------------------
19093 Molecular Point Group C1 NOp = 1
19094 Largest Abelian Subgroup C1 NOp = 1
19095 Nuclear Repulsion Energy = 2655.85198617 hartrees
19096 There are 103 alpha and 103 beta electrons
19097 Applying Cartesian multipole field
19098 Component Value
19099 --------- -----
19100 (2,0,0) 1.00000E-12
19101 (0,2,0) 2.00000E-11
19102 (0,0,2) -3.00000E-11
19103 Requested basis set is def2-TZVP
19104 There are 367 shells and 893 basis functions
19105 A cutoff of 1.0D-12 yielded 44251 shell pairs
19106 There are 251505 function pairs ( 315066 Cartesian)
19107 Smallest overlap matrix eigenvalue = 7.18E-06
19108 Guess MOs from SCF MO coefficient file
19109
19110 -----------------------------------------------------------------------
19111 General SCF calculation program by
19112 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
19113 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
19114 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
19115 Bang C. Huynh
19116 -----------------------------------------------------------------------
19117 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
19118 Correlation: 1.0000 wB97X-D
19119 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
19120 Dispersion: Grimme D
19121 A restricted SCF calculation will be
19122 performed using DIIS
19123 SCF converges when DIIS error is below 1.0e-08
19124 ---------------------------------------
19125 Cycle Energy DIIS error
19126 ---------------------------------------
19127 1 -3702.2837110336 4.32e-05
19128 2 -3702.2839131119 6.77e-06
19129 3 -3702.2839235058 2.08e-06
19130 4 -3702.2839239023 1.70e-06
19131 5 -3702.2839241321 2.60e-07
19132 6 -3702.2839241394 8.84e-08
19133 7 -3702.2839241407 2.81e-08
19134 8 -3702.2839241408 1.03e-08
19135 9 -3702.2839241407 4.74e-09 Convergence criterion met
19136 ---------------------------------------
19137 SCF time: CPU 5857.68s wall 378.00s
19138 SCF energy = -3702.28392414
19139 Total energy = -3702.28392414
19140
19141 --------------------------------------------------------------
19142
19143 Orbital Energies (a.u.)
19144 --------------------------------------------------------------
19145
19146 Alpha MOs
19147 -- Occupied --
19148 -483.04466 -62.59399 -56.38304 -56.38254 -56.38247 -46.92080
19149 -19.30430 -19.29946 -19.25042 -10.35752 -10.35447 -10.34619
19150 -10.34359 -10.31632 -10.30806 -10.30249 -10.30209 -10.29233
19151 -10.29037 -10.28872 -10.27758 -10.27741 -10.27420 -10.27276
19152 -10.27232 -10.27134 -10.22716 -8.73522 -6.55041 -6.54872
19153 -6.54851 -3.18082 -2.65534 -2.65482 -2.65465 -2.65327
19154 -2.65326 -1.91300 -1.91219 -1.90935 -1.18334 -1.17752
19155 -1.13897 -0.95224 -0.91533 -0.90115 -0.87973 -0.87066
19156 -0.85964 -0.83798 -0.83239 -0.78631 -0.78282 -0.73222
19157 -0.71903 -0.71768 -0.71189 -0.70443 -0.69367 -0.67521
19158 -0.63275 -0.62412 -0.62317 -0.61932 -0.60926 -0.60787
19159 -0.55766 -0.55693 -0.55578 -0.54990 -0.54420 -0.54119
19160 -0.52514 -0.52239 -0.52101 -0.51524 -0.51006 -0.50429
19161 -0.49081 -0.48076 -0.46698 -0.46072 -0.45802 -0.45483
19162 -0.45141 -0.44963 -0.44252 -0.43979 -0.43853 -0.42453
19163 -0.42098 -0.41706 -0.40236 -0.39220 -0.38836 -0.37338
19164 -0.35323 -0.34783 -0.32943 -0.32327 -0.32251 -0.32045
19165 -0.23863
19166 -- Virtual --
19167 0.04513 0.06666 0.07690 0.09969 0.10277 0.11646
19168 0.11710 0.12562 0.13134 0.13392 0.13628 0.14293
19169 0.14767 0.15000 0.15500 0.15671 0.15908 0.16121
19170 0.17054 0.17182 0.17688 0.18085 0.18355 0.18812
19171 0.19044 0.19504 0.19658 0.19982 0.20400 0.20556
19172 0.20925 0.21499 0.21869 0.22135 0.22917 0.23290
19173 0.23556 0.23979 0.24536 0.24880 0.25289 0.26117
19174 0.26180 0.26435 0.27054 0.27189 0.27446 0.28153
19175 0.28460 0.28880 0.29081 0.29364 0.29753 0.30036
19176 0.30869 0.31162 0.31461 0.32072 0.32741 0.32857
19177 0.33404 0.33910 0.34484 0.34500 0.35080 0.35705
19178 0.35956 0.36861 0.37204 0.37551 0.37948 0.38224
19179 0.39191 0.39662 0.40286 0.40378 0.40491 0.41146
19180 0.41631 0.42070 0.42604 0.42983 0.43185 0.43883
19181 0.44158 0.44607 0.45197 0.45675 0.45957 0.46062
19182 0.46310 0.46466 0.46830 0.46989 0.47570 0.47945
19183 0.48026 0.48429 0.48671 0.48941 0.49197 0.49372
19184 0.49546 0.50089 0.50268 0.50446 0.51010 0.51123
19185 0.51471 0.51699 0.51921 0.52005 0.52453 0.52776
19186 0.52998 0.53323 0.53600 0.53777 0.54535 0.54698
19187 0.55043 0.55121 0.55589 0.55944 0.56444 0.56669
19188 0.57304 0.57775 0.57866 0.58222 0.58417 0.58606
19189 0.59672 0.60015 0.60088 0.60761 0.61139 0.61685
19190 0.62747 0.63143 0.63786 0.64295 0.64692 0.65224
19191 0.66330 0.66570 0.67293 0.68225 0.68354 0.68840
19192 0.70030 0.70126 0.71162 0.71751 0.72806 0.72988
19193 0.73764 0.74378 0.75016 0.75873 0.75992 0.76344
19194 0.77445 0.77924 0.78196 0.78560 0.79565 0.79966
19195 0.80362 0.80628 0.81084 0.81989 0.83254 0.84486
19196 0.84750 0.84931 0.85711 0.86578 0.86893 0.87441
19197 0.88026 0.88368 0.88613 0.89163 0.90055 0.91111
19198 0.91139 0.91544 0.92137 0.92647 0.93871 0.93990
19199 0.95049 0.95236 0.95752 0.95857 0.96583 0.97078
19200 0.97719 0.98317 0.98488 0.98724 0.99702 0.99945
19201 1.00585 1.01348 1.01854 1.02576 1.03875 1.05032
19202 1.05884 1.06107 1.06389 1.07630 1.07760 1.08631
19203 1.09467 1.09959 1.10974 1.11961 1.12269 1.12952
19204 1.13426 1.14159 1.14505 1.15180 1.16077 1.16620
19205 1.17166 1.17561 1.17806 1.18581 1.19283 1.20461
19206 1.20886 1.21675 1.22438 1.22834 1.23327 1.24034
19207 1.24976 1.25342 1.25852 1.26136 1.27356 1.28369
19208 1.28988 1.29702 1.30220 1.30508 1.30838 1.31843
19209 1.32267 1.33617 1.34124 1.34825 1.35386 1.36251
19210 1.37033 1.38035 1.38608 1.38783 1.39506 1.40439
19211 1.41639 1.42551 1.42727 1.46015 1.46706 1.48323
19212 1.49414 1.50580 1.52418 1.53061 1.53874 1.54333
19213 1.55479 1.56080 1.56269 1.57254 1.57711 1.57933
19214 1.58699 1.59915 1.60108 1.61027 1.61291 1.61964
19215 1.62148 1.62855 1.63042 1.63723 1.63932 1.64470
19216 1.64914 1.65901 1.66109 1.66495 1.67201 1.67450
19217 1.67613 1.68351 1.68764 1.69146 1.69546 1.70311
19218 1.70635 1.70873 1.71226 1.71794 1.72293 1.73377
19219 1.74044 1.74609 1.74944 1.75127 1.76273 1.76423
19220 1.77131 1.77433 1.78092 1.79246 1.79529 1.79852
19221 1.80517 1.80928 1.81482 1.81658 1.82200 1.82724
19222 1.83406 1.83644 1.84784 1.85014 1.85313 1.85649
19223 1.87095 1.87251 1.88052 1.88693 1.89096 1.89400
19224 1.90861 1.91517 1.92078 1.92693 1.93043 1.93292
19225 1.93809 1.94572 1.95407 1.96090 1.96564 1.97249
19226 1.98503 1.98980 1.99111 2.01255 2.02537 2.03139
19227 2.04393 2.04882 2.05244 2.06287 2.07521 2.07855
19228 2.08630 2.09539 2.10471 2.10921 2.11157 2.12834
19229 2.13399 2.14059 2.14557 2.15560 2.16045 2.16681
19230 2.16906 2.17799 2.18632 2.19306 2.20010 2.21255
19231 2.21950 2.22896 2.24307 2.24631 2.25623 2.26050
19232 2.26182 2.26921 2.27463 2.28776 2.28919 2.30803
19233 2.31510 2.32037 2.32239 2.33189 2.34985 2.35336
19234 2.36165 2.38235 2.39471 2.39794 2.40911 2.41643
19235 2.42269 2.42860 2.43491 2.44628 2.45396 2.46687
19236 2.46896 2.47328 2.48505 2.48992 2.49334 2.50396
19237 2.50985 2.51428 2.52530 2.53149 2.53629 2.54735
19238 2.55026 2.55788 2.57202 2.57398 2.58132 2.59924
19239 2.60356 2.60738 2.61382 2.61987 2.62277 2.63740
19240 2.63829 2.64351 2.65512 2.65799 2.66171 2.66546
19241 2.67733 2.68490 2.68573 2.69460 2.69567 2.70067
19242 2.70556 2.71486 2.72024 2.72704 2.73122 2.73892
19243 2.74432 2.74636 2.75432 2.75480 2.76709 2.77175
19244 2.77716 2.78135 2.78750 2.79329 2.80180 2.80270
19245 2.81083 2.81282 2.81966 2.82164 2.82670 2.83791
19246 2.84635 2.84868 2.85151 2.85665 2.85851 2.87002
19247 2.87665 2.88038 2.88175 2.89374 2.90215 2.90329
19248 2.91002 2.91912 2.92675 2.93560 2.94837 2.95014
19249 2.95545 2.96152 2.96817 2.97544 2.98080 2.99065
19250 2.99718 3.00162 3.00507 3.03091 3.03536 3.03830
19251 3.04765 3.05604 3.06319 3.08404 3.09335 3.10637
19252 3.11308 3.12828 3.13072 3.13368 3.14144 3.14367
19253 3.16087 3.16514 3.17181 3.17319 3.19000 3.19663
19254 3.20210 3.21071 3.21568 3.22227 3.22488 3.23128
19255 3.23441 3.24205 3.24673 3.25223 3.26119 3.27193
19256 3.27509 3.28234 3.29181 3.29757 3.30068 3.30122
19257 3.30983 3.31833 3.32389 3.32543 3.33316 3.33800
19258 3.34035 3.34369 3.34674 3.35617 3.35676 3.36493
19259 3.36764 3.37685 3.38523 3.39196 3.39904 3.40648
19260 3.41148 3.42238 3.42451 3.42885 3.43032 3.43656
19261 3.43961 3.44413 3.44859 3.46155 3.46881 3.47482
19262 3.48017 3.48479 3.49993 3.50622 3.51281 3.52005
19263 3.52107 3.52576 3.53108 3.53705 3.53896 3.55543
19264 3.55861 3.56276 3.57469 3.58415 3.59221 3.59315
19265 3.60085 3.60666 3.62066 3.62336 3.63464 3.63828
19266 3.64333 3.64726 3.65657 3.66166 3.67167 3.67874
19267 3.69179 3.69511 3.70056 3.70205 3.70724 3.72548
19268 3.72714 3.74992 3.75448 3.76307 3.78274 3.78421
19269 3.79015 3.79551 3.81584 3.81740 3.83164 3.83905
19270 3.84689 3.86068 3.86809 3.87068 3.88912 3.89609
19271 3.90404 3.91879 3.92307 3.93397 3.95538 3.98243
19272 3.99975 4.01914 4.02243 4.03663 4.05469 4.05575
19273 4.06576 4.07910 4.08346 4.08750 4.09140 4.11315
19274 4.12631 4.13109 4.14710 4.16156 4.17277 4.17633
19275 4.18717 4.19521 4.22060 4.24060 4.24136 4.24884
19276 4.25972 4.26166 4.27804 4.28270 4.29198 4.30540
19277 4.31070 4.31174 4.31649 4.33320 4.33574 4.33881
19278 4.35053 4.36039 4.36988 4.38700 4.39191 4.39683
19279 4.40432 4.41888 4.43614 4.43970 4.44515 4.45124
19280 4.45345 4.46309 4.46912 4.48085 4.52798 4.55746
19281 4.58277 4.58791 4.59530 4.60781 4.61406 4.64867
19282 4.65527 4.67050 4.68243 4.70527 4.73576 4.74208
19283 4.76088 4.77573 4.79821 4.79918 4.80355 4.81646
19284 4.82525 4.84375 4.86883 4.87828 4.90257 4.95275
19285 4.96329 4.98208 4.99829 5.00248 5.01497 5.03648
19286 5.05798 5.06243 5.08850 5.16642 5.19659 5.25119
19287 5.36930 5.40842 5.41565 5.46391 5.46639 5.50384
19288 5.50642 5.51381 5.55108 5.59363 5.65957 5.72343
19289 5.74645 5.82252 5.82491 5.83792 5.86509 5.89895
19290 5.92270 5.94754 6.12067 6.14660 6.16662 6.18742
19291 6.20583 6.27512 6.38033 6.43228 6.65044 6.65902
19292 6.68202 6.70817 6.71442 6.85083 6.87258 6.91214
19293 6.91665 6.93473 6.96001 7.00743 7.04077 7.18149
19294 7.24641 7.26161 7.31069 7.34409 7.38302 7.40723
19295 7.74764 22.34277 22.40871 22.46057 22.51941 22.56069
19296 22.57946 22.61341 22.64218 22.66507 22.68563 22.72476
19297 22.75541 22.77356 22.86147 22.97827 23.01733 23.22205
19298 23.49512 44.21885 44.29200 44.49395
19299 --------------------------------------------------------------
19300
19301 Ground-State Mulliken Net Atomic Charges
19302
19303 Atom Charge (a.u.)
19304 ----------------------------------------
19305 1 Br -0.564762
19306 2 Mg 0.771535
19307 3 O -0.380563
19308 4 C -0.064091
19309 5 H 0.162372
19310 6 H 0.107897
19311 7 C -0.060919
19312 8 H 0.125705
19313 9 H 0.147750
19314 10 C -0.191749
19315 11 H 0.118341
19316 12 H 0.146409
19317 13 C -0.192870
19318 14 H 0.124768
19319 15 H 0.110619
19320 16 O -0.409088
19321 17 C -0.049348
19322 18 H 0.168829
19323 19 H 0.101078
19324 20 C -0.079841
19325 21 H 0.168284
19326 22 H 0.110072
19327 23 C -0.201752
19328 24 H 0.109603
19329 25 H 0.121687
19330 26 C -0.144031
19331 27 H 0.122905
19332 28 H 0.113563
19333 29 C -0.666876
19334 30 H 0.137239
19335 31 C -0.022484
19336 32 H 0.134318
19337 33 C 0.152799
19338 34 H 0.161144
19339 35 C 0.101752
19340 36 C -0.300282
19341 37 H 0.105692
19342 38 C -0.078104
19343 39 H 0.112750
19344 40 C -0.147550
19345 41 H 0.111645
19346 42 C -0.093367
19347 43 H 0.109518
19348 44 C -0.258118
19349 45 H 0.162091
19350 46 O -0.384837
19351 47 C -0.195886
19352 48 H 0.114104
19353 49 H 0.125804
19354 50 H 0.126243
19355 ----------------------------------------
19356 Sum of atomic charges = 0.000000
19357
19358 -----------------------------------------------------------------
19359 Cartesian Multipole Moments
19360 -----------------------------------------------------------------
19361 Charge (ESU x 10^10)
19362 0.0000
19363 Dipole Moment (Debye)
19364 X -2.6680 Y 1.6314 Z 5.5956
19365 Tot 6.4102
19366 Quadrupole Moments (Debye-Ang)
19367 XX -145.1022 XY -18.3011 YY -149.9235
19368 XZ -13.1372 YZ -5.4275 ZZ -161.0357
19369 Octopole Moments (Debye-Ang^2)
19370 XXX -59.6183 XXY 10.5081 XYY 11.4449
19371 YYY -82.0029 XXZ 63.7072 XYZ 32.3700
19372 YYZ 27.9667 XZZ 52.1772 YZZ -24.3802
19373 ZZZ 68.9671
19374 Hexadecapole Moments (Debye-Ang^3)
19375 XXXX -9339.1933 XXXY -166.0905 XXYY -1984.9075
19376 XYYY 222.0782 YYYY -2265.7778 XXXZ -583.0871
19377 XXYZ -48.2041 XYYZ -179.8821 YYYZ -33.7501
19378 XXZZ -1964.1312 XYZZ 25.8272 YYZZ -704.8467
19379 XZZZ -593.7314 YZZZ -66.0173 ZZZZ -1817.1549
19380 -----------------------------------------------------------------
19381 Calculating analytic gradient of the SCF energy
19382 Gradient of SCF Energy
19383 1 2 3 4 5 6
19384 1 -0.0000157 -0.0001238 0.0001114 0.0000040 0.0000013 -0.0000019
19385 2 0.0000048 0.0000492 -0.0001725 0.0000589 0.0000014 0.0000113
19386 3 0.0000014 -0.0000404 -0.0000386 -0.0000024 -0.0000107 -0.0000059
19387 7 8 9 10 11 12
19388 1 -0.0000295 0.0000079 0.0000048 -0.0000050 -0.0000167 0.0000112
19389 2 0.0000573 -0.0000190 -0.0000055 -0.0000064 0.0000095 0.0000015
19390 3 -0.0000228 -0.0000034 0.0000071 0.0000215 -0.0000113 -0.0000012
19391 13 14 15 16 17 18
19392 1 -0.0000021 -0.0000153 -0.0000034 -0.0000793 -0.0000124 0.0000181
19393 2 -0.0000201 -0.0000045 0.0000007 0.0000083 0.0000067 -0.0000026
19394 3 -0.0000030 -0.0000004 -0.0000034 0.0000498 -0.0000174 0.0000000
19395 19 20 21 22 23 24
19396 1 0.0000005 0.0000320 -0.0000277 -0.0000024 0.0000111 -0.0000091
19397 2 -0.0000044 0.0000388 0.0000008 -0.0000123 -0.0000238 0.0000027
19398 3 -0.0000131 0.0000303 -0.0000082 -0.0000142 -0.0000550 -0.0000031
19399 25 26 27 28 29 30
19400 1 -0.0000107 0.0000506 -0.0000043 0.0000167 -0.0000161 0.0000044
19401 2 -0.0000226 0.0000095 -0.0000077 -0.0000032 0.0001339 -0.0000465
19402 3 0.0000257 0.0000452 -0.0000031 0.0000118 0.0000244 0.0000468
19403 31 32 33 34 35 36
19404 1 0.0001304 -0.0000416 -0.0000200 -0.0000121 0.0000101 -0.0000189
19405 2 0.0000322 -0.0000199 0.0000035 -0.0000795 0.0000041 0.0000182
19406 3 0.0000037 -0.0000119 0.0000047 0.0000017 -0.0000405 0.0000225
19407 37 38 39 40 41 42
19408 1 0.0000114 0.0000157 -0.0000036 -0.0000046 0.0000048 -0.0000108
19409 2 -0.0000095 0.0000064 -0.0000040 -0.0000234 0.0000100 0.0000207
19410 3 -0.0000011 0.0000067 0.0000008 -0.0000121 0.0000038 0.0000002
19411 43 44 45 46 47 48
19412 1 0.0000000 0.0000018 0.0000021 0.0000477 0.0000048 -0.0000039
19413 2 -0.0000070 -0.0000019 -0.0000039 0.0000299 -0.0000266 -0.0000001
19414 3 0.0000009 0.0000182 -0.0000040 -0.0000047 0.0000037 -0.0000011
19415 49 50
19416 1 -0.0000066 -0.0000054
19417 2 0.0000022 0.0000040
19418 3 0.0000020 0.0000003
19419 Max gradient component = 1.725E-04
19420 RMS gradient = 3.253E-05
19421 Gradient time: CPU 1846.28 s wall 118.54 s
19422
19423 Step 42 :
19424 Energy is -3702.2839241407
19425 Maximum Tolerance Converged?
19426 Gradient 1.59739698e-04 5.00000000e-05 false
19427 Displacement 1.49060352e-02 1.20000000e-03 false
19428 Energy change 2.24278665e-06 1.00000000e-06 false
19429
19430
19431 OPTIMIZATION CYCLE: 43
19432
19433 Scaling Magnitude of Eigenvalues
19434 Minimum: -25.00000000 Maximum: 25.00000000
19435 144 Hessian Eigenvalues to form next step
19436 0.00043500 0.00176915 0.00297717 0.00391248 0.00421987
19437 0.00536532 0.00709591 0.00879184 0.00966506 0.01038044
19438 0.01401881 0.01693444 0.01807688 0.01955670 0.02105226
19439 0.02138696 0.02234798 0.02253957 0.02290537 0.02302819
19440 0.02314649 0.02339417 0.02354297 0.02416893 0.02679732
19441 0.02732679 0.02773519 0.03102843 0.03271368 0.03331244
19442 0.03663060 0.03819764 0.04293463 0.04592370 0.04853757
19443 0.04958296 0.05121790 0.05160775 0.05337492 0.05397804
19444 0.05441854 0.05600622 0.05751020 0.05812024 0.05883263
19445 0.06051158 0.06234686 0.06250776 0.06369786 0.06566671
19446 0.06875640 0.06928343 0.06981486 0.07051057 0.07174756
19447 0.08605984 0.08702554 0.08817832 0.08919363 0.09029861
19448 0.09080343 0.09183516 0.09337175 0.09832541 0.09889354
19449 0.10383540 0.10472036 0.10950364 0.11249968 0.11436487
19450 0.11523399 0.12350638 0.13167762 0.14260098 0.15701156
19451 0.15968253 0.15999014 0.16007173 0.16093283 0.16146835
19452 0.16386011 0.17118586 0.17555772 0.18081333 0.20256195
19453 0.20617488 0.21344914 0.22009793 0.22070494 0.23066876
19454 0.23899849 0.25122023 0.27225817 0.27743207 0.27927044
19455 0.28267393 0.28662850 0.28781427 0.29818822 0.31886287
19456 0.32202795 0.32612085 0.32686164 0.32857970 0.33220540
19457 0.33990062 0.34296914 0.34336838 0.34400991 0.34451643
19458 0.34603002 0.34698761 0.34748039 0.34772743 0.34847993
19459 0.34952667 0.34976972 0.34999457 0.35049034 0.35055802
19460 0.35106081 0.35470640 0.35669683 0.35685828 0.35701069
19461 0.35709988 0.35881952 0.36033218 0.36473092 0.37296152
19462 0.37432091 0.37891996 0.38879568 0.39719425 0.41241036
19463 0.42342461 0.44272833 0.45599954 0.45818608 0.46699645
19464 0.49749423 0.51076243 0.53585848 0.60995038
19465
19466 Minimum Search taking a RFO step
19467 Searching for Lambda that minimizes along all modes
19468 Value of Lambda -0.00000158
19469 Norm of Stepsize 0.02464994
19470 RMS of Stepsize 0.00205416
19471
19472 Performing Iterative Coordinate Back-Transformation
19473
19474 Starting from Previous Position
19475
19476 iter: 0 rms: 7.8477956936e-03 maxdev: 2.0906352501e-02
19477 iter: 1 rms: 1.8152895646e-05 maxdev: 5.6544030871e-05
19478 iter: 2 rms: 6.6707009603e-11 maxdev: 2.3654207099e-10 Success!
19479
19480 Finished Iterative Coordinate Back-Transformation
19481 ----------------------------------------------------------------
19482 Standard Nuclear Orientation (Angstroms)
19483 I Atom X Y Z
19484 ----------------------------------------------------------------
19485 1 Br -2.9009494625 -1.2484801644 -2.2965136560
19486 2 Mg -1.6725763572 0.2839992651 -0.8412394522
19487 3 O -3.2025019335 1.1544842539 0.2574129346
19488 4 C -4.1930813019 0.2996507200 0.8644654121
19489 5 H -3.8879556846 -0.7330403393 0.7017059279
19490 6 H -4.2183366732 0.5135838032 1.9364974065
19491 7 C -3.8416219876 2.2901595370 -0.3703910019
19492 8 H -3.3722241436 3.1955584325 0.0115896834
19493 9 H -3.6674232397 2.2235298523 -1.4472582447
19494 10 C -5.4915781745 0.6659713668 0.1766715537
19495 11 H -6.3644872775 0.4136225927 0.7764148789
19496 12 H -5.5548730173 0.1459547381 -0.7804744082
19497 13 C -5.3207412075 2.1696147942 -0.0330421042
19498 14 H -5.9493266332 2.5648740798 -0.8287762634
19499 15 H -5.5497985872 2.7127644205 0.8856822971
19500 16 O -0.9947446464 -0.8822103429 0.6953169841
19501 17 C -0.3757840493 -0.2816688137 1.8574873475
19502 18 H -0.0677311731 0.7264165154 1.5821123002
19503 19 H -1.1235990923 -0.2330648426 2.6511859341
19504 20 C -0.4835034183 -2.2150113667 0.5218560982
19505 21 H -0.5936635367 -2.4755216712 -0.5292429705
19506 22 H -1.0879776535 -2.9023345449 1.1217626155
19507 23 C 0.8089448984 -1.1803427726 2.2215120461
19508 24 H 0.5971658885 -1.7435296655 3.1312960943
19509 25 H 1.7141944835 -0.5985774388 2.3809787279
19510 26 C 0.9418997018 -2.1241701269 1.0230717557
19511 27 H 1.5837254682 -1.6831340652 0.2602281581
19512 28 H 1.3476075055 -3.0967936279 1.2965404345
19513 29 C -0.2625062810 1.7961671064 -1.4299445851
19514 30 H -0.3969176596 2.6896720948 -0.8190953570
19515 31 C 1.0407864820 1.1716266809 -1.2729852786
19516 32 H 1.3348325568 0.4848723312 -2.0613446482
19517 33 C 1.8886164460 1.2845160561 -0.2336441620
19518 34 H -0.4920007432 2.0086899937 -2.4759559740
19519 35 C 3.1469683668 0.5498287649 -0.0500664586
19520 36 C 3.7049363114 -0.2599154814 -1.0487760400
19521 37 H 3.2280413673 -0.3318322924 -2.0175194364
19522 38 C 4.8688817311 -0.9713763812 -0.8277202824
19523 39 H 5.2723393642 -1.5886240662 -1.6212151442
19524 40 C 5.5264942748 -0.8941644250 0.3935622189
19525 41 H 6.4397789230 -1.4500434038 0.5619956486
19526 42 C 4.9986386725 -0.0865639876 1.3865070230
19527 43 H 5.4996157148 -0.0065889758 2.3437973228
19528 44 C 3.8284221570 0.6247531026 1.1689555439
19529 45 H 3.4219964168 1.2449070948 1.9565706041
19530 46 O 1.5327423319 2.1205754940 0.8202203880
19531 47 C 2.0297269099 3.4360626523 0.6823487185
19532 48 H 1.6877455753 4.0041073632 1.5476509251
19533 49 H 3.1248432832 3.4439582102 0.6564874476
19534 50 H 1.6514052227 3.9023523575 -0.2326792263
19535 ----------------------------------------------------------------
19536 Molecular Point Group C1 NOp = 1
19537 Largest Abelian Subgroup C1 NOp = 1
19538 Nuclear Repulsion Energy = 2656.20789207 hartrees
19539 There are 103 alpha and 103 beta electrons
19540 Applying Cartesian multipole field
19541 Component Value
19542 --------- -----
19543 (2,0,0) 1.00000E-12
19544 (0,2,0) 2.00000E-11
19545 (0,0,2) -3.00000E-11
19546 Requested basis set is def2-TZVP
19547 There are 367 shells and 893 basis functions
19548 A cutoff of 1.0D-12 yielded 44268 shell pairs
19549 There are 251596 function pairs ( 315170 Cartesian)
19550 Smallest overlap matrix eigenvalue = 7.17E-06
19551 Guess MOs from SCF MO coefficient file
19552
19553 -----------------------------------------------------------------------
19554 General SCF calculation program by
19555 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
19556 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
19557 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
19558 Bang C. Huynh
19559 -----------------------------------------------------------------------
19560 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
19561 Correlation: 1.0000 wB97X-D
19562 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
19563 Dispersion: Grimme D
19564 A restricted SCF calculation will be
19565 performed using DIIS
19566 SCF converges when DIIS error is below 1.0e-08
19567 ---------------------------------------
19568 Cycle Energy DIIS error
19569 ---------------------------------------
19570 1 -3702.2838770004 2.21e-05
19571 2 -3702.2839228431 3.14e-06
19572 3 -3702.2839250086 8.54e-07
19573 4 -3702.2839250937 6.92e-07
19574 5 -3702.2839251329 1.31e-07
19575 6 -3702.2839251345 4.57e-08
19576 7 -3702.2839251348 1.31e-08
19577 8 -3702.2839251350 4.12e-09 Convergence criterion met
19578 ---------------------------------------
19579 SCF time: CPU 5213.50s wall 336.00s
19580 SCF energy = -3702.28392513
19581 Total energy = -3702.28392513
19582
19583 --------------------------------------------------------------
19584
19585 Orbital Energies (a.u.)
19586 --------------------------------------------------------------
19587
19588 Alpha MOs
19589 -- Occupied --
19590 -483.04466 -62.59399 -56.38304 -56.38254 -56.38247 -46.92086
19591 -19.30432 -19.29947 -19.25044 -10.35751 -10.35451 -10.34617
19592 -10.34360 -10.31633 -10.30804 -10.30247 -10.30207 -10.29229
19593 -10.29037 -10.28875 -10.27761 -10.27744 -10.27423 -10.27278
19594 -10.27233 -10.27136 -10.22716 -8.73522 -6.55041 -6.54872
19595 -6.54851 -3.18087 -2.65533 -2.65482 -2.65465 -2.65327
19596 -2.65326 -1.91305 -1.91223 -1.90940 -1.18339 -1.17757
19597 -1.13897 -0.95226 -0.91529 -0.90111 -0.87975 -0.87067
19598 -0.85967 -0.83800 -0.83241 -0.78632 -0.78283 -0.73223
19599 -0.71902 -0.71768 -0.71189 -0.70442 -0.69369 -0.67522
19600 -0.63277 -0.62411 -0.62319 -0.61932 -0.60927 -0.60786
19601 -0.55770 -0.55698 -0.55580 -0.54992 -0.54417 -0.54118
19602 -0.52516 -0.52242 -0.52103 -0.51525 -0.51005 -0.50431
19603 -0.49084 -0.48070 -0.46697 -0.46070 -0.45802 -0.45485
19604 -0.45139 -0.44962 -0.44254 -0.43977 -0.43852 -0.42451
19605 -0.42099 -0.41708 -0.40240 -0.39220 -0.38839 -0.37337
19606 -0.35324 -0.34784 -0.32946 -0.32329 -0.32251 -0.32044
19607 -0.23861
19608 -- Virtual --
19609 0.04510 0.06663 0.07693 0.09972 0.10281 0.11643
19610 0.11709 0.12559 0.13132 0.13390 0.13627 0.14294
19611 0.14766 0.14999 0.15502 0.15671 0.15910 0.16122
19612 0.17056 0.17182 0.17690 0.18084 0.18356 0.18814
19613 0.19039 0.19506 0.19659 0.19984 0.20400 0.20555
19614 0.20936 0.21503 0.21870 0.22134 0.22913 0.23288
19615 0.23559 0.23979 0.24537 0.24891 0.25281 0.26126
19616 0.26182 0.26434 0.27054 0.27192 0.27442 0.28158
19617 0.28463 0.28888 0.29075 0.29373 0.29757 0.30043
19618 0.30883 0.31169 0.31457 0.32074 0.32738 0.32857
19619 0.33394 0.33919 0.34470 0.34497 0.35077 0.35720
19620 0.35965 0.36858 0.37209 0.37545 0.37946 0.38226
19621 0.39209 0.39656 0.40286 0.40375 0.40498 0.41152
19622 0.41646 0.42079 0.42593 0.42982 0.43197 0.43861
19623 0.44165 0.44614 0.45196 0.45677 0.45945 0.46057
19624 0.46305 0.46464 0.46832 0.46992 0.47574 0.47951
19625 0.48024 0.48430 0.48663 0.48938 0.49198 0.49379
19626 0.49549 0.50090 0.50277 0.50452 0.51011 0.51126
19627 0.51465 0.51702 0.51919 0.52008 0.52458 0.52781
19628 0.53005 0.53324 0.53602 0.53785 0.54528 0.54701
19629 0.55052 0.55130 0.55590 0.55941 0.56441 0.56670
19630 0.57310 0.57780 0.57889 0.58241 0.58425 0.58619
19631 0.59685 0.60024 0.60084 0.60764 0.61132 0.61680
19632 0.62766 0.63148 0.63790 0.64297 0.64690 0.65228
19633 0.66362 0.66572 0.67292 0.68237 0.68353 0.68849
19634 0.70014 0.70114 0.71136 0.71738 0.72789 0.72994
19635 0.73746 0.74365 0.75014 0.75839 0.76004 0.76343
19636 0.77473 0.77938 0.78191 0.78565 0.79581 0.79946
19637 0.80348 0.80633 0.81091 0.81993 0.83260 0.84496
19638 0.84736 0.84926 0.85712 0.86569 0.86890 0.87454
19639 0.88024 0.88363 0.88588 0.89157 0.90048 0.91125
19640 0.91150 0.91550 0.92130 0.92647 0.93878 0.93999
19641 0.95041 0.95246 0.95772 0.95879 0.96598 0.97106
19642 0.97728 0.98331 0.98503 0.98744 0.99694 0.99959
19643 1.00610 1.01344 1.01868 1.02568 1.03886 1.05040
19644 1.05925 1.06136 1.06384 1.07627 1.07754 1.08635
19645 1.09469 1.09951 1.10973 1.11961 1.12257 1.12967
19646 1.13434 1.14153 1.14511 1.15176 1.16060 1.16633
19647 1.17178 1.17562 1.17810 1.18582 1.19309 1.20472
19648 1.20906 1.21695 1.22431 1.22853 1.23318 1.24021
19649 1.24979 1.25345 1.25867 1.26169 1.27357 1.28384
19650 1.28984 1.29698 1.30208 1.30525 1.30826 1.31835
19651 1.32269 1.33614 1.34113 1.34823 1.35401 1.36253
19652 1.37028 1.38046 1.38578 1.38800 1.39515 1.40437
19653 1.41656 1.42544 1.42739 1.46013 1.46723 1.48315
19654 1.49427 1.50590 1.52423 1.53072 1.53887 1.54327
19655 1.55495 1.56095 1.56275 1.57256 1.57703 1.57937
19656 1.58709 1.59912 1.60110 1.61024 1.61292 1.61958
19657 1.62149 1.62865 1.63040 1.63719 1.63930 1.64474
19658 1.64918 1.65899 1.66126 1.66493 1.67214 1.67467
19659 1.67623 1.68357 1.68761 1.69158 1.69558 1.70309
19660 1.70639 1.70908 1.71222 1.71797 1.72309 1.73389
19661 1.74042 1.74604 1.74954 1.75142 1.76290 1.76435
19662 1.77138 1.77457 1.78097 1.79247 1.79541 1.79856
19663 1.80523 1.80944 1.81483 1.81684 1.82212 1.82732
19664 1.83392 1.83644 1.84785 1.85011 1.85310 1.85675
19665 1.87102 1.87246 1.88041 1.88692 1.89106 1.89409
19666 1.90855 1.91501 1.92086 1.92679 1.93029 1.93296
19667 1.93785 1.94555 1.95397 1.96084 1.96563 1.97275
19668 1.98507 1.98964 1.99097 2.01248 2.02555 2.03133
19669 2.04404 2.04863 2.05261 2.06304 2.07521 2.07851
19670 2.08630 2.09523 2.10484 2.10934 2.11149 2.12827
19671 2.13392 2.14060 2.14549 2.15558 2.16036 2.16660
19672 2.16890 2.17796 2.18658 2.19301 2.20006 2.21277
19673 2.21944 2.22907 2.24307 2.24632 2.25628 2.26027
19674 2.26183 2.26905 2.27475 2.28775 2.28931 2.30805
19675 2.31529 2.32043 2.32236 2.33223 2.34985 2.35323
19676 2.36150 2.38210 2.39441 2.39789 2.40907 2.41618
19677 2.42284 2.42858 2.43507 2.44663 2.45381 2.46680
19678 2.46883 2.47322 2.48512 2.48992 2.49350 2.50391
19679 2.51005 2.51434 2.52538 2.53171 2.53634 2.54746
19680 2.55013 2.55766 2.57204 2.57397 2.58135 2.59918
19681 2.60381 2.60759 2.61399 2.62001 2.62285 2.63755
19682 2.63845 2.64350 2.65520 2.65798 2.66184 2.66545
19683 2.67733 2.68488 2.68581 2.69457 2.69559 2.70067
19684 2.70562 2.71499 2.72021 2.72703 2.73128 2.73907
19685 2.74442 2.74659 2.75425 2.75487 2.76709 2.77159
19686 2.77714 2.78151 2.78752 2.79338 2.80202 2.80259
19687 2.81077 2.81271 2.81960 2.82159 2.82662 2.83795
19688 2.84636 2.84878 2.85156 2.85673 2.85853 2.86998
19689 2.87666 2.88040 2.88197 2.89381 2.90217 2.90322
19690 2.91015 2.91934 2.92690 2.93567 2.94852 2.95020
19691 2.95545 2.96155 2.96826 2.97554 2.98094 2.99063
19692 2.99716 3.00149 3.00514 3.03105 3.03557 3.03853
19693 3.04763 3.05613 3.06318 3.08415 3.09337 3.10621
19694 3.11319 3.12830 3.13075 3.13362 3.14137 3.14371
19695 3.16101 3.16525 3.17173 3.17329 3.19020 3.19662
19696 3.20217 3.21057 3.21570 3.22223 3.22519 3.23124
19697 3.23441 3.24219 3.24686 3.25232 3.26114 3.27193
19698 3.27513 3.28261 3.29198 3.29744 3.30072 3.30131
19699 3.30975 3.31853 3.32390 3.32543 3.33305 3.33796
19700 3.34027 3.34366 3.34676 3.35613 3.35661 3.36494
19701 3.36768 3.37685 3.38526 3.39205 3.39905 3.40651
19702 3.41158 3.42254 3.42460 3.42891 3.43040 3.43644
19703 3.43956 3.44415 3.44848 3.46166 3.46864 3.47475
19704 3.48047 3.48484 3.49984 3.50639 3.51288 3.52026
19705 3.52110 3.52581 3.53120 3.53683 3.53892 3.55546
19706 3.55868 3.56275 3.57459 3.58401 3.59227 3.59337
19707 3.60123 3.60684 3.62070 3.62331 3.63483 3.63838
19708 3.64334 3.64724 3.65667 3.66154 3.67168 3.67876
19709 3.69189 3.69501 3.70095 3.70193 3.70703 3.72538
19710 3.72718 3.74993 3.75443 3.76291 3.78271 3.78440
19711 3.79011 3.79530 3.81601 3.81750 3.83168 3.83912
19712 3.84710 3.86081 3.86798 3.87061 3.88931 3.89617
19713 3.90418 3.91878 3.92316 3.93418 3.95590 3.98233
19714 3.99968 4.01905 4.02240 4.03655 4.05437 4.05576
19715 4.06597 4.07936 4.08322 4.08761 4.09139 4.11305
19716 4.12618 4.13112 4.14700 4.16161 4.17274 4.17650
19717 4.18780 4.19534 4.22053 4.24080 4.24131 4.24876
19718 4.25967 4.26174 4.27814 4.28263 4.29184 4.30533
19719 4.31052 4.31174 4.31652 4.33320 4.33578 4.33887
19720 4.35056 4.36041 4.36982 4.38703 4.39195 4.39680
19721 4.40413 4.41899 4.43583 4.43967 4.44515 4.45120
19722 4.45349 4.46320 4.46896 4.48089 4.52801 4.55738
19723 4.58274 4.58793 4.59507 4.60785 4.61406 4.64880
19724 4.65530 4.67074 4.68260 4.70547 4.73579 4.74199
19725 4.76083 4.77593 4.79801 4.79894 4.80380 4.81648
19726 4.82520 4.84379 4.86919 4.87825 4.90280 4.95278
19727 4.96347 4.98213 4.99841 5.00255 5.01492 5.03656
19728 5.05795 5.06317 5.08839 5.16638 5.19651 5.25116
19729 5.36926 5.40843 5.41577 5.46380 5.46642 5.50386
19730 5.50650 5.51365 5.55114 5.59365 5.65954 5.72404
19731 5.74643 5.82263 5.82503 5.83806 5.86518 5.89901
19732 5.92264 5.94763 6.12090 6.14689 6.16666 6.18776
19733 6.20608 6.27505 6.38033 6.43214 6.65032 6.65896
19734 6.68196 6.70820 6.71431 6.85079 6.87246 6.91236
19735 6.91660 6.93470 6.96013 7.00713 7.04093 7.18136
19736 7.24649 7.26177 7.31061 7.34411 7.38297 7.40723
19737 7.74761 22.34317 22.40897 22.46078 22.51932 22.56062
19738 22.57941 22.61349 22.64260 22.66507 22.68567 22.72479
19739 22.75542 22.77378 22.86156 22.97842 23.01756 23.22211
19740 23.49512 44.21908 44.29206 44.49414
19741 --------------------------------------------------------------
19742
19743 Ground-State Mulliken Net Atomic Charges
19744
19745 Atom Charge (a.u.)
19746 ----------------------------------------
19747 1 Br -0.564674
19748 2 Mg 0.771537
19749 3 O -0.380545
19750 4 C -0.064090
19751 5 H 0.162283
19752 6 H 0.107922
19753 7 C -0.060944
19754 8 H 0.125633
19755 9 H 0.147871
19756 10 C -0.191792
19757 11 H 0.118295
19758 12 H 0.146514
19759 13 C -0.192903
19760 14 H 0.124764
19761 15 H 0.110649
19762 16 O -0.409242
19763 17 C -0.049537
19764 18 H 0.168882
19765 19 H 0.101058
19766 20 C -0.079871
19767 21 H 0.168366
19768 22 H 0.110096
19769 23 C -0.201520
19770 24 H 0.109566
19771 25 H 0.121688
19772 26 C -0.143899
19773 27 H 0.122677
19774 28 H 0.113525
19775 29 C -0.665961
19776 30 H 0.137122
19777 31 C -0.023038
19778 32 H 0.134101
19779 33 C 0.152924
19780 34 H 0.161060
19781 35 C 0.103084
19782 36 C -0.301325
19783 37 H 0.105752
19784 38 C -0.077452
19785 39 H 0.112759
19786 40 C -0.148094
19787 41 H 0.111639
19788 42 C -0.092598
19789 43 H 0.109548
19790 44 C -0.259378
19791 45 H 0.162157
19792 46 O -0.384834
19793 47 C -0.195911
19794 48 H 0.114096
19795 49 H 0.125802
19796 50 H 0.126236
19797 ----------------------------------------
19798 Sum of atomic charges = 0.000000
19799
19800 -----------------------------------------------------------------
19801 Cartesian Multipole Moments
19802 -----------------------------------------------------------------
19803 Charge (ESU x 10^10)
19804 0.0000
19805 Dipole Moment (Debye)
19806 X -2.6549 Y 1.6263 Z 5.5953
19807 Tot 6.4032
19808 Quadrupole Moments (Debye-Ang)
19809 XX -145.1903 XY -18.3178 YY -149.8922
19810 XZ -13.1758 YZ -5.4018 ZZ -161.0379
19811 Octopole Moments (Debye-Ang^2)
19812 XXX -58.8983 XXY 10.4680 XYY 11.5099
19813 YYY -82.2276 XXZ 63.8322 XYZ 32.2971
19814 YYZ 27.8679 XZZ 52.2678 YZZ -24.5048
19815 ZZZ 68.8328
19816 Hexadecapole Moments (Debye-Ang^3)
19817 XXXX -9334.0041 XXXY -165.6741 XXYY -1983.8160
19818 XYYY 222.7310 YYYY -2267.4052 XXXZ -585.0507
19819 XXYZ -48.1051 XYYZ -180.2298 YYYZ -33.0825
19820 XXZZ -1962.4951 XYZZ 26.2101 YYZZ -705.1269
19821 XZZZ -594.5471 YZZZ -65.2140 ZZZZ -1816.1322
19822 -----------------------------------------------------------------
19823 Calculating analytic gradient of the SCF energy
19824 Gradient of SCF Energy
19825 1 2 3 4 5 6
19826 1 0.0000055 -0.0001346 0.0000083 0.0000351 -0.0000044 -0.0000073
19827 2 0.0000099 0.0000301 -0.0001014 0.0000649 -0.0000031 -0.0000008
19828 3 -0.0000078 -0.0000670 -0.0000069 -0.0000360 0.0000204 -0.0000017
19829 7 8 9 10 11 12
19830 1 0.0000331 0.0000036 -0.0000019 -0.0000110 -0.0000104 0.0000084
19831 2 -0.0000022 -0.0000061 -0.0000027 -0.0000357 0.0000111 0.0000060
19832 3 -0.0000075 0.0000021 -0.0000031 0.0000141 -0.0000050 0.0000007
19833 13 14 15 16 17 18
19834 1 -0.0000069 -0.0000070 -0.0000047 0.0000159 0.0000196 0.0000138
19835 2 0.0000133 -0.0000103 0.0000008 -0.0000474 -0.0000132 -0.0000032
19836 3 -0.0000019 -0.0000037 -0.0000050 0.0001030 -0.0000127 0.0000014
19837 19 20 21 22 23 24
19838 1 0.0000083 -0.0000127 -0.0000179 0.0000039 -0.0000218 -0.0000072
19839 2 0.0000051 0.0000669 -0.0000089 -0.0000151 0.0000239 -0.0000176
19840 3 0.0000066 -0.0000308 -0.0000100 -0.0000035 -0.0000181 -0.0000059
19841 25 26 27 28 29 30
19842 1 -0.0000051 0.0000528 -0.0000045 -0.0000155 0.0000034 -0.0000046
19843 2 0.0000225 -0.0000009 -0.0000012 -0.0000064 0.0001198 -0.0000363
19844 3 -0.0000030 0.0000044 -0.0000046 0.0000232 0.0000090 0.0000443
19845 31 32 33 34 35 36
19846 1 0.0000958 -0.0000279 -0.0000084 -0.0000012 0.0000086 -0.0000302
19847 2 0.0000356 -0.0000113 -0.0000194 -0.0000730 -0.0000082 0.0000151
19848 3 0.0000019 -0.0000144 -0.0000018 -0.0000029 -0.0000253 0.0000138
19849 37 38 39 40 41 42
19850 1 0.0000089 0.0000244 -0.0000039 -0.0000013 0.0000021 -0.0000132
19851 2 -0.0000063 0.0000036 -0.0000035 -0.0000235 0.0000060 0.0000190
19852 3 -0.0000030 0.0000092 0.0000006 -0.0000180 0.0000055 0.0000053
19853 43 44 45 46 47 48
19854 1 0.0000001 -0.0000068 -0.0000003 0.0000280 0.0000095 -0.0000050
19855 2 -0.0000052 -0.0000020 -0.0000074 0.0000287 -0.0000192 0.0000018
19856 3 0.0000022 0.0000219 0.0000017 0.0000107 -0.0000014 0.0000017
19857 49 50
19858 1 -0.0000042 -0.0000092
19859 2 0.0000027 0.0000048
19860 3 0.0000008 -0.0000038
19861 Max gradient component = 1.346E-04
19862 RMS gradient = 2.757E-05
19863 Gradient time: CPU 1850.72 s wall 118.78 s
19864
19865 Step 43 :
19866 Energy is -3702.2839251350
19867 Maximum Tolerance Converged?
19868 Gradient 9.19102110e-05 5.00000000e-05 false
19869 Displacement 8.17504199e-03 1.20000000e-03 false
19870 Energy change 9.94255515e-07 1.00000000e-06 true
19871
19872
19873 OPTIMIZATION CYCLE: 44
19874
19875 Scaling Magnitude of Eigenvalues
19876 Minimum: -25.00000000 Maximum: 25.00000000
19877 144 Hessian Eigenvalues to form next step
19878 0.00035466 0.00232411 0.00247946 0.00378230 0.00419235
19879 0.00522592 0.00709611 0.00875045 0.00958082 0.01025431
19880 0.01462235 0.01617208 0.01821844 0.01964009 0.02100631
19881 0.02134812 0.02224848 0.02245021 0.02293701 0.02302388
19882 0.02315777 0.02331671 0.02362318 0.02434929 0.02667797
19883 0.02736105 0.02770936 0.03067226 0.03280759 0.03389593
19884 0.03640108 0.03897921 0.04245964 0.04629699 0.04856520
19885 0.04935062 0.05119226 0.05170843 0.05326795 0.05399197
19886 0.05490970 0.05572181 0.05742563 0.05794273 0.05901371
19887 0.05973468 0.06117670 0.06240503 0.06297191 0.06419109
19888 0.06859272 0.06917733 0.06965130 0.07047328 0.07172187
19889 0.08553041 0.08639257 0.08816442 0.08926748 0.09008063
19890 0.09074744 0.09173414 0.09373704 0.09766612 0.09835966
19891 0.10058234 0.10459761 0.10736935 0.10968133 0.11421184
19892 0.11557225 0.12383395 0.13039132 0.14069964 0.15856514
19893 0.15980940 0.15996633 0.16011538 0.16094086 0.16123215
19894 0.16408022 0.17123089 0.17555761 0.18063689 0.20269329
19895 0.20662278 0.21351731 0.22007012 0.22069845 0.23068828
19896 0.23898281 0.25105760 0.27218706 0.27673452 0.27872475
19897 0.28223199 0.28515409 0.28816981 0.29816058 0.32100543
19898 0.32275345 0.32603042 0.32703623 0.32871087 0.33219104
19899 0.34161651 0.34311276 0.34345878 0.34400600 0.34460494
19900 0.34640609 0.34698848 0.34757235 0.34792458 0.34851019
19901 0.34953016 0.34980442 0.35000063 0.35054642 0.35068988
19902 0.35090372 0.35470867 0.35673629 0.35685694 0.35701097
19903 0.35713719 0.35898066 0.36154599 0.36468679 0.37296614
19904 0.37436140 0.37819292 0.38812655 0.40178295 0.41272104
19905 0.44229436 0.44524105 0.45812046 0.46137916 0.46667398
19906 0.49930660 0.51175021 0.53586063 0.61103466
19907
19908 Minimum Search taking a RFO step
19909 Searching for Lambda that minimizes along all modes
19910 Value of Lambda -0.00000164
19911 Norm of Stepsize 0.03776238
19912 RMS of Stepsize 0.00314687
19913
19914 Performing Iterative Coordinate Back-Transformation
19915
19916 Starting from Previous Position
19917
19918 iter: 0 rms: 1.2591774446e-02 maxdev: 3.3706023685e-02
19919 iter: 1 rms: 4.4213409652e-05 maxdev: 1.1725407047e-04
19920 iter: 2 rms: 3.0833048227e-10 maxdev: 8.7323731698e-10 Success!
19921
19922 Finished Iterative Coordinate Back-Transformation
19923 ----------------------------------------------------------------
19924 Standard Nuclear Orientation (Angstroms)
19925 I Atom X Y Z
19926 ----------------------------------------------------------------
19927 1 Br -2.9078017713 -1.2461996618 -2.2983717297
19928 2 Mg -1.6727745001 0.2837371485 -0.8463885607
19929 3 O -3.1967307800 1.1574717266 0.2591684394
19930 4 C -4.1850227476 0.3036375936 0.8713470969
19931 5 H -3.8809910992 -0.7293618494 0.7083779304
19932 6 H -4.2055134779 0.5185776572 1.9432861435
19933 7 C -3.8379174159 2.2923657074 -0.3676502674
19934 8 H -3.3664349557 3.1981995287 0.0107614654
19935 9 H -3.6686196177 2.2240652831 -1.4452166631
19936 10 C -5.4863954308 0.6698971613 0.1889270376
19937 11 H -6.3565892512 0.4188558074 0.7931435392
19938 12 H -5.5545846652 0.1487130624 -0.7672330875
19939 13 C -5.3155824967 2.1732206607 -0.0235154700
19940 14 H -5.9473887410 2.5678215269 -0.8170095010
19941 15 H -5.5402034499 2.7177148145 0.8955025942
19942 16 O -0.9933395592 -0.8847199795 0.6875802549
19943 17 C -0.3755897320 -0.2881469157 1.8523126626
19944 18 H -0.0660830536 0.7203358595 1.5800767307
19945 19 H -1.1246185010 -0.2407486540 2.6449729135
19946 20 C -0.4834705576 -2.2176581637 0.5112720260
19947 21 H -0.5925483117 -2.4752505272 -0.5406444816
19948 22 H -1.0895504120 -2.9058647299 1.1085463716
19949 23 C 0.8074783956 -1.1893264555 2.2157540833
19950 24 H 0.5935891954 -1.7549125906 3.1235385567
19951 25 H 1.7132824522 -0.6092474386 2.3782172928
19952 26 C 0.9412857572 -2.1298659017 1.0147455435
19953 27 H 1.5847512771 -1.6872411664 0.2542499923
19954 28 H 1.3455081103 -3.1037223608 1.2859936129
19955 29 C -0.2615602406 1.7920311096 -1.4415440568
19956 30 H -0.3966808661 2.6889826248 -0.8358977180
19957 31 C 1.0411028535 1.1677468956 -1.2786507292
19958 32 H 1.3379086412 0.4785376909 -2.0638301936
19959 33 C 1.8856802770 1.2843838377 -0.2370312408
19960 34 H -0.4890421565 1.9993775938 -2.4890249798
19961 35 C 3.1441500483 0.5516127226 -0.0475119246
19962 36 C 3.7067521815 -0.2590095026 -1.0429316770
19963 37 H 3.2335159591 -0.3326611230 -2.0133528748
19964 38 C 4.8705744592 -0.9689117304 -0.8164066189
19965 39 H 5.2776769989 -1.5869526968 -1.6074191896
19966 40 C 5.5236821411 -0.8889212499 0.4071368147
19967 41 H 6.4368647154 -1.4436570173 0.5798283846
19968 42 C 4.9915028784 -0.0800268098 1.3967084382
19969 43 H 5.4890557204 0.0023775385 2.3555789865
19970 44 C 3.8213117332 0.6296508074 1.1737034271
19971 45 H 3.4115164533 1.2509235673 1.9586990162
19972 46 O 1.5253329250 2.1229680451 0.8133496045
19973 47 C 2.0229332113 3.4381321798 0.6743653156
19974 48 H 1.6776926613 4.0082165400 1.5370265485
19975 49 H 3.1181510763 3.4458774108 0.6526878305
19976 50 H 1.6481797869 3.9022593008 -0.2432279532
19977 ----------------------------------------------------------------
19978 Molecular Point Group C1 NOp = 1
19979 Largest Abelian Subgroup C1 NOp = 1
19980 Nuclear Repulsion Energy = 2656.45060131 hartrees
19981 There are 103 alpha and 103 beta electrons
19982 Applying Cartesian multipole field
19983 Component Value
19984 --------- -----
19985 (2,0,0) 1.00000E-12
19986 (0,2,0) 2.00000E-11
19987 (0,0,2) -3.00000E-11
19988 Requested basis set is def2-TZVP
19989 There are 367 shells and 893 basis functions
19990 A cutoff of 1.0D-12 yielded 44276 shell pairs
19991 There are 251652 function pairs ( 315244 Cartesian)
19992 Smallest overlap matrix eigenvalue = 7.17E-06
19993 Guess MOs from SCF MO coefficient file
19994
19995 -----------------------------------------------------------------------
19996 General SCF calculation program by
19997 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
19998 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
19999 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
20000 Bang C. Huynh
20001 -----------------------------------------------------------------------
20002 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
20003 Correlation: 1.0000 wB97X-D
20004 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
20005 Dispersion: Grimme D
20006 A restricted SCF calculation will be
20007 performed using DIIS
20008 SCF converges when DIIS error is below 1.0e-08
20009 ---------------------------------------
20010 Cycle Energy DIIS error
20011 ---------------------------------------
20012 1 -3702.2838140023 3.59e-05
20013 2 -3702.2839213085 4.66e-06
20014 3 -3702.2839258824 1.07e-06
20015 4 -3702.2839260431 9.02e-07
20016 5 -3702.2839261085 1.67e-07
20017 6 -3702.2839261115 6.41e-08
20018 7 -3702.2839261121 1.96e-08
20019 8 -3702.2839261122 6.07e-09 Convergence criterion met
20020 ---------------------------------------
20021 SCF time: CPU 5299.08s wall 341.00s
20022 SCF energy = -3702.28392611
20023 Total energy = -3702.28392611
20024
20025 --------------------------------------------------------------
20026
20027 Orbital Energies (a.u.)
20028 --------------------------------------------------------------
20029
20030 Alpha MOs
20031 -- Occupied --
20032 -483.04463 -62.59396 -56.38300 -56.38250 -56.38243 -46.92085
20033 -19.30433 -19.29950 -19.25044 -10.35749 -10.35455 -10.34621
20034 -10.34367 -10.31634 -10.30803 -10.30249 -10.30205 -10.29235
20035 -10.29042 -10.28878 -10.27765 -10.27748 -10.27427 -10.27282
20036 -10.27235 -10.27140 -10.22711 -8.73519 -6.55038 -6.54868
20037 -6.54848 -3.18086 -2.65530 -2.65478 -2.65461 -2.65323
20038 -2.65323 -1.91304 -1.91222 -1.90938 -1.18342 -1.17763
20039 -1.13895 -0.95231 -0.91528 -0.90115 -0.87977 -0.87069
20040 -0.85972 -0.83804 -0.83244 -0.78631 -0.78279 -0.73223
20041 -0.71904 -0.71768 -0.71193 -0.70448 -0.69372 -0.67525
20042 -0.63280 -0.62411 -0.62322 -0.61935 -0.60928 -0.60790
20043 -0.55773 -0.55698 -0.55582 -0.54996 -0.54419 -0.54118
20044 -0.52524 -0.52245 -0.52106 -0.51525 -0.51008 -0.50434
20045 -0.49087 -0.48069 -0.46701 -0.46070 -0.45802 -0.45486
20046 -0.45139 -0.44967 -0.44260 -0.43979 -0.43854 -0.42455
20047 -0.42100 -0.41710 -0.40244 -0.39219 -0.38840 -0.37335
20048 -0.35324 -0.34787 -0.32947 -0.32333 -0.32249 -0.32041
20049 -0.23859
20050 -- Virtual --
20051 0.04506 0.06658 0.07697 0.09972 0.10283 0.11637
20052 0.11709 0.12555 0.13127 0.13384 0.13626 0.14294
20053 0.14764 0.14997 0.15503 0.15669 0.15908 0.16121
20054 0.17056 0.17180 0.17689 0.18082 0.18355 0.18818
20055 0.19031 0.19503 0.19663 0.19990 0.20402 0.20555
20056 0.20944 0.21508 0.21869 0.22135 0.22908 0.23290
20057 0.23563 0.23964 0.24531 0.24901 0.25266 0.26131
20058 0.26190 0.26433 0.27055 0.27194 0.27437 0.28158
20059 0.28465 0.28895 0.29067 0.29382 0.29753 0.30042
20060 0.30891 0.31173 0.31448 0.32079 0.32730 0.32850
20061 0.33384 0.33924 0.34443 0.34493 0.35066 0.35741
20062 0.35972 0.36849 0.37225 0.37535 0.37936 0.38215
20063 0.39228 0.39640 0.40285 0.40384 0.40504 0.41158
20064 0.41661 0.42080 0.42572 0.42984 0.43203 0.43831
20065 0.44172 0.44620 0.45192 0.45678 0.45926 0.46052
20066 0.46304 0.46468 0.46832 0.46997 0.47580 0.47956
20067 0.48020 0.48427 0.48653 0.48944 0.49190 0.49390
20068 0.49545 0.50090 0.50287 0.50457 0.51001 0.51129
20069 0.51457 0.51701 0.51918 0.52004 0.52458 0.52780
20070 0.53010 0.53332 0.53603 0.53784 0.54535 0.54692
20071 0.55054 0.55140 0.55589 0.55940 0.56442 0.56678
20072 0.57313 0.57787 0.57903 0.58251 0.58436 0.58624
20073 0.59698 0.60027 0.60081 0.60762 0.61118 0.61680
20074 0.62778 0.63157 0.63790 0.64284 0.64667 0.65208
20075 0.66369 0.66570 0.67285 0.68257 0.68359 0.68853
20076 0.69962 0.70096 0.71082 0.71695 0.72758 0.73009
20077 0.73721 0.74349 0.75016 0.75807 0.76014 0.76340
20078 0.77501 0.77944 0.78185 0.78570 0.79593 0.79935
20079 0.80328 0.80650 0.81095 0.81999 0.83262 0.84490
20080 0.84734 0.84924 0.85708 0.86566 0.86882 0.87468
20081 0.88026 0.88377 0.88562 0.89131 0.90047 0.91115
20082 0.91174 0.91551 0.92114 0.92644 0.93858 0.93981
20083 0.95038 0.95260 0.95797 0.95904 0.96623 0.97124
20084 0.97713 0.98346 0.98528 0.98754 0.99687 0.99974
20085 1.00633 1.01334 1.01876 1.02531 1.03897 1.05047
20086 1.05975 1.06175 1.06384 1.07623 1.07765 1.08633
20087 1.09479 1.09927 1.10985 1.11962 1.12244 1.12973
20088 1.13436 1.14148 1.14502 1.15167 1.16038 1.16638
20089 1.17181 1.17552 1.17819 1.18587 1.19323 1.20463
20090 1.20942 1.21714 1.22409 1.22869 1.23292 1.24004
20091 1.24981 1.25360 1.25873 1.26215 1.27347 1.28415
20092 1.28974 1.29695 1.30191 1.30559 1.30813 1.31836
20093 1.32264 1.33606 1.34087 1.34814 1.35420 1.36265
20094 1.37026 1.38066 1.38525 1.38814 1.39517 1.40430
20095 1.41671 1.42521 1.42731 1.46001 1.46752 1.48310
20096 1.49422 1.50598 1.52425 1.53097 1.53895 1.54311
20097 1.55523 1.56104 1.56267 1.57258 1.57692 1.57940
20098 1.58716 1.59912 1.60103 1.61018 1.61294 1.61959
20099 1.62155 1.62881 1.63033 1.63718 1.63937 1.64478
20100 1.64921 1.65903 1.66138 1.66493 1.67212 1.67475
20101 1.67634 1.68364 1.68765 1.69170 1.69560 1.70297
20102 1.70631 1.70933 1.71207 1.71796 1.72299 1.73404
20103 1.74037 1.74590 1.74962 1.75152 1.76288 1.76432
20104 1.77152 1.77484 1.78097 1.79243 1.79552 1.79848
20105 1.80516 1.80951 1.81481 1.81698 1.82214 1.82744
20106 1.83379 1.83642 1.84776 1.85011 1.85299 1.85710
20107 1.87101 1.87257 1.88021 1.88684 1.89114 1.89419
20108 1.90842 1.91471 1.92083 1.92656 1.93020 1.93302
20109 1.93767 1.94557 1.95415 1.96071 1.96556 1.97290
20110 1.98510 1.98952 1.99073 2.01240 2.02566 2.03112
20111 2.04406 2.04826 2.05284 2.06327 2.07502 2.07845
20112 2.08626 2.09513 2.10495 2.10928 2.11146 2.12805
20113 2.13388 2.14083 2.14536 2.15548 2.16015 2.16639
20114 2.16872 2.17817 2.18671 2.19297 2.20013 2.21285
20115 2.21937 2.22921 2.24299 2.24638 2.25662 2.26003
20116 2.26195 2.26899 2.27477 2.28774 2.28944 2.30803
20117 2.31527 2.32052 2.32234 2.33239 2.34980 2.35339
20118 2.36115 2.38179 2.39448 2.39777 2.40897 2.41601
20119 2.42302 2.42856 2.43520 2.44695 2.45373 2.46676
20120 2.46868 2.47330 2.48517 2.49009 2.49356 2.50383
20121 2.51025 2.51436 2.52538 2.53188 2.53636 2.54750
20122 2.54988 2.55750 2.57204 2.57394 2.58126 2.59914
20123 2.60410 2.60790 2.61416 2.62000 2.62284 2.63766
20124 2.63854 2.64355 2.65527 2.65808 2.66191 2.66537
20125 2.67739 2.68484 2.68581 2.69461 2.69552 2.70051
20126 2.70562 2.71510 2.72012 2.72695 2.73140 2.73918
20127 2.74456 2.74659 2.75411 2.75511 2.76708 2.77122
20128 2.77691 2.78161 2.78753 2.79333 2.80210 2.80231
20129 2.81070 2.81270 2.81949 2.82163 2.82655 2.83807
20130 2.84618 2.84884 2.85152 2.85676 2.85845 2.86960
20131 2.87670 2.88046 2.88207 2.89363 2.90209 2.90314
20132 2.91012 2.91943 2.92707 2.93575 2.94875 2.95019
20133 2.95523 2.96162 2.96823 2.97546 2.98097 2.99045
20134 2.99716 3.00129 3.00512 3.03086 3.03559 3.03857
20135 3.04757 3.05612 3.06281 3.08401 3.09338 3.10598
20136 3.11318 3.12828 3.13081 3.13366 3.14141 3.14387
20137 3.16104 3.16556 3.17150 3.17327 3.19049 3.19663
20138 3.20222 3.21027 3.21560 3.22217 3.22535 3.23119
20139 3.23432 3.24217 3.24683 3.25233 3.26111 3.27187
20140 3.27515 3.28289 3.29211 3.29722 3.30088 3.30128
20141 3.30958 3.31868 3.32385 3.32545 3.33277 3.33781
20142 3.34009 3.34356 3.34685 3.35604 3.35642 3.36485
20143 3.36785 3.37684 3.38515 3.39216 3.39897 3.40647
20144 3.41168 3.42278 3.42461 3.42878 3.43040 3.43629
20145 3.43948 3.44412 3.44830 3.46182 3.46829 3.47465
20146 3.48082 3.48487 3.49977 3.50648 3.51292 3.52058
20147 3.52115 3.52588 3.53134 3.53665 3.53866 3.55512
20148 3.55858 3.56272 3.57436 3.58387 3.59242 3.59327
20149 3.60124 3.60691 3.62066 3.62325 3.63500 3.63843
20150 3.64330 3.64718 3.65679 3.66137 3.67165 3.67871
20151 3.69182 3.69507 3.70105 3.70189 3.70698 3.72529
20152 3.72718 3.74986 3.75426 3.76282 3.78256 3.78447
20153 3.79007 3.79512 3.81604 3.81753 3.83166 3.83916
20154 3.84709 3.86076 3.86780 3.87053 3.88940 3.89629
20155 3.90423 3.91869 3.92325 3.93417 3.95617 3.98217
20156 3.99954 4.01906 4.02247 4.03652 4.05408 4.05586
20157 4.06616 4.07947 4.08325 4.08778 4.09126 4.11297
20158 4.12610 4.13109 4.14706 4.16162 4.17263 4.17659
20159 4.18786 4.19529 4.22048 4.24094 4.24116 4.24880
20160 4.25953 4.26173 4.27833 4.28252 4.29180 4.30525
20161 4.31041 4.31177 4.31655 4.33322 4.33584 4.33892
20162 4.35066 4.36040 4.36988 4.38708 4.39198 4.39669
20163 4.40400 4.41914 4.43546 4.43953 4.44508 4.45118
20164 4.45356 4.46325 4.46908 4.48104 4.52802 4.55726
20165 4.58273 4.58790 4.59504 4.60776 4.61400 4.64892
20166 4.65523 4.67089 4.68264 4.70555 4.73580 4.74188
20167 4.76061 4.77599 4.79801 4.79859 4.80398 4.81652
20168 4.82513 4.84391 4.86919 4.87814 4.90273 4.95285
20169 4.96374 4.98204 4.99834 5.00235 5.01483 5.03665
20170 5.05788 5.06338 5.08802 5.16638 5.19632 5.25107
20171 5.36917 5.40839 5.41597 5.46362 5.46646 5.50397
20172 5.50651 5.51348 5.55129 5.59348 5.65939 5.72467
20173 5.74636 5.82269 5.82515 5.83818 5.86537 5.89924
20174 5.92254 5.94773 6.12102 6.14686 6.16659 6.18796
20175 6.20608 6.27493 6.38038 6.43199 6.65023 6.65901
20176 6.68193 6.70844 6.71429 6.85073 6.87244 6.91259
20177 6.91652 6.93459 6.96033 7.00694 7.04128 7.18119
20178 7.24653 7.26186 7.31104 7.34409 7.38287 7.40717
20179 7.74745 22.34329 22.40915 22.46086 22.51919 22.56025
20180 22.57934 22.61357 22.64257 22.66517 22.68564 22.72489
20181 22.75542 22.77390 22.86157 22.97848 23.01763 23.22220
20182 23.49511 44.21938 44.29214 44.49413
20183 --------------------------------------------------------------
20184
20185 Ground-State Mulliken Net Atomic Charges
20186
20187 Atom Charge (a.u.)
20188 ----------------------------------------
20189 1 Br -0.564507
20190 2 Mg 0.771731
20191 3 O -0.380567
20192 4 C -0.064382
20193 5 H 0.162304
20194 6 H 0.107954
20195 7 C -0.061217
20196 8 H 0.125629
20197 9 H 0.147962
20198 10 C -0.191707
20199 11 H 0.118276
20200 12 H 0.146551
20201 13 C -0.192848
20202 14 H 0.124766
20203 15 H 0.110653
20204 16 O -0.409310
20205 17 C -0.049929
20206 18 H 0.168930
20207 19 H 0.101074
20208 20 C -0.080046
20209 21 H 0.168332
20210 22 H 0.110179
20211 23 C -0.201323
20212 24 H 0.109583
20213 25 H 0.121922
20214 26 C -0.143665
20215 27 H 0.122382
20216 28 H 0.113530
20217 29 C -0.664598
20218 30 H 0.136861
20219 31 C -0.023925
20220 32 H 0.133798
20221 33 C 0.152476
20222 34 H 0.160979
20223 35 C 0.104704
20224 36 C -0.301785
20225 37 H 0.105837
20226 38 C -0.076935
20227 39 H 0.112769
20228 40 C -0.148572
20229 41 H 0.111641
20230 42 C -0.091712
20231 43 H 0.109588
20232 44 C -0.260953
20233 45 H 0.162142
20234 46 O -0.384652
20235 47 C -0.196030
20236 48 H 0.114084
20237 49 H 0.125820
20238 50 H 0.126211
20239 ----------------------------------------
20240 Sum of atomic charges = 0.000000
20241
20242 -----------------------------------------------------------------
20243 Cartesian Multipole Moments
20244 -----------------------------------------------------------------
20245 Charge (ESU x 10^10)
20246 0.0000
20247 Dipole Moment (Debye)
20248 X -2.6305 Y 1.6185 Z 5.6044
20249 Tot 6.3991
20250 Quadrupole Moments (Debye-Ang)
20251 XX -145.3342 XY -18.3488 YY -149.8342
20252 XZ -13.2776 YZ -5.3728 ZZ -161.0790
20253 Octopole Moments (Debye-Ang^2)
20254 XXX -57.5148 XXY 10.4929 XYY 11.6003
20255 YYY -82.4303 XXZ 64.2704 XYZ 32.2296
20256 YYZ 27.8503 XZZ 52.5539 YZZ -24.6086
20257 ZZZ 69.1081
20258 Hexadecapole Moments (Debye-Ang^3)
20259 XXXX -9327.1890 XXXY -166.5136 XXYY -1982.4838
20260 XYYY 222.2887 YYYY -2269.4649 XXXZ -588.4446
20261 XXYZ -48.1621 XYYZ -180.7783 YYYZ -32.6971
20262 XXZZ -1961.0373 XYZZ 26.2281 YYZZ -706.0065
20263 XZZZ -596.0370 YZZZ -64.5309 ZZZZ -1817.4588
20264 -----------------------------------------------------------------
20265 Calculating analytic gradient of the SCF energy
20266 Gradient of SCF Energy
20267 1 2 3 4 5 6
20268 1 0.0000530 -0.0001134 -0.0000867 0.0000396 -0.0000007 -0.0000089
20269 2 0.0000128 -0.0000103 -0.0000081 0.0000428 -0.0000048 -0.0000084
20270 3 -0.0000293 -0.0000780 0.0000308 -0.0000149 0.0000339 0.0000035
20271 7 8 9 10 11 12
20272 1 0.0000762 -0.0000029 -0.0000033 -0.0000026 0.0000033 -0.0000092
20273 2 -0.0000650 0.0000087 0.0000150 -0.0000494 0.0000040 0.0000123
20274 3 -0.0000096 -0.0000024 -0.0000114 -0.0000056 0.0000043 0.0000049
20275 13 14 15 16 17 18
20276 1 -0.0000072 0.0000069 -0.0000056 0.0000405 -0.0000128 0.0000026
20277 2 0.0000459 -0.0000089 -0.0000011 -0.0000080 -0.0000350 -0.0000164
20278 3 0.0000054 -0.0000058 -0.0000059 0.0000961 -0.0000154 -0.0000074
20279 19 20 21 22 23 24
20280 1 -0.0000031 -0.0000068 -0.0000176 0.0000087 -0.0000424 0.0000016
20281 2 0.0000121 0.0000673 -0.0000027 -0.0000137 0.0000338 -0.0000194
20282 3 0.0000084 -0.0000279 -0.0000039 0.0000100 0.0000027 -0.0000121
20283 25 26 27 28 29 30
20284 1 -0.0000109 0.0000720 -0.0000106 -0.0000166 -0.0000001 -0.0000033
20285 2 -0.0000020 -0.0000240 -0.0000092 -0.0000050 0.0000847 0.0000018
20286 3 0.0000100 -0.0000391 0.0000171 0.0000174 0.0000331 0.0000075
20287 31 32 33 34 35 36
20288 1 0.0000482 -0.0000046 0.0000620 -0.0000158 -0.0000153 -0.0000111
20289 2 -0.0000441 -0.0000050 -0.0000254 -0.0000258 -0.0000009 0.0000171
20290 3 0.0000013 -0.0000119 -0.0000313 -0.0000052 -0.0000072 0.0000056
20291 37 38 39 40 41 42
20292 1 -0.0000007 0.0000096 -0.0000022 0.0000058 -0.0000030 -0.0000097
20293 2 0.0000032 -0.0000012 0.0000002 -0.0000074 -0.0000002 0.0000039
20294 3 -0.0000053 0.0000040 0.0000005 -0.0000065 0.0000047 0.0000035
20295 43 44 45 46 47 48
20296 1 -0.0000004 -0.0000001 0.0000072 -0.0000090 0.0000083 -0.0000010
20297 2 0.0000010 0.0000025 0.0000057 0.0000292 -0.0000004 0.0000018
20298 3 0.0000025 0.0000104 -0.0000032 0.0000298 -0.0000051 0.0000048
20299 49 50
20300 1 0.0000019 -0.0000097
20301 2 -0.0000029 -0.0000013
20302 3 -0.0000005 -0.0000071
20303 Max gradient component = 1.134E-04
20304 RMS gradient = 2.660E-05
20305 Gradient time: CPU 1855.78 s wall 119.13 s
20306
20307 Step 44 :
20308 Energy is -3702.2839261122
20309 Maximum Tolerance Converged?
20310 Gradient 1.27364866e-04 5.00000000e-05 false
20311 Displacement 1.49645065e-02 1.20000000e-03 false
20312 Energy change 9.77243417e-07 1.00000000e-06 true
20313
20314
20315 OPTIMIZATION CYCLE: 45
20316
20317 Scaling Magnitude of Eigenvalues
20318 Minimum: -25.00000000 Maximum: 25.00000000
20319 144 Hessian Eigenvalues to form next step
20320 0.00039804 0.00166455 0.00246018 0.00369711 0.00418161
20321 0.00566504 0.00710105 0.00872176 0.00969384 0.01011510
20322 0.01394124 0.01585679 0.01816974 0.01963987 0.02091851
20323 0.02128938 0.02202758 0.02242289 0.02293572 0.02301886
20324 0.02315414 0.02332402 0.02362259 0.02437287 0.02640171
20325 0.02724842 0.02788767 0.03089696 0.03280640 0.03395263
20326 0.03485877 0.03865474 0.04290064 0.04709385 0.04878367
20327 0.05019570 0.05142982 0.05170478 0.05297210 0.05424659
20328 0.05451400 0.05492474 0.05660828 0.05765727 0.05850129
20329 0.05903960 0.06077843 0.06252311 0.06292201 0.06408892
20330 0.06846517 0.06923837 0.06956458 0.07047446 0.07179358
20331 0.08517398 0.08752469 0.08816352 0.08931197 0.09032667
20332 0.09074992 0.09161129 0.09296157 0.09707718 0.09838466
20333 0.10155932 0.10473949 0.10701950 0.10964227 0.11423070
20334 0.11554854 0.12399805 0.12832351 0.14225870 0.15899938
20335 0.15989033 0.15998762 0.16019957 0.16099149 0.16143798
20336 0.16404598 0.17118063 0.17556950 0.18123722 0.20507804
20337 0.20612419 0.21596234 0.22003244 0.22070939 0.23142252
20338 0.23898043 0.25134816 0.27306577 0.27648280 0.27877170
20339 0.28242279 0.28515513 0.29180348 0.29805571 0.32238163
20340 0.32328457 0.32603707 0.32710538 0.32875107 0.33263202
20341 0.34175692 0.34311111 0.34398478 0.34407365 0.34454722
20342 0.34638352 0.34700349 0.34760967 0.34792605 0.34853193
20343 0.34953018 0.34981996 0.35000316 0.35054672 0.35074973
20344 0.35083961 0.35504917 0.35673900 0.35685786 0.35700950
20345 0.35714041 0.35909074 0.36116367 0.36470960 0.37366873
20346 0.37436395 0.37817601 0.38828048 0.40442922 0.41271562
20347 0.44271152 0.45111732 0.45811774 0.46617340 0.47908261
20348 0.50343872 0.51319503 0.53621149 0.61419900
20349
20350 Minimum Search taking a RFO step
20351 Searching for Lambda that minimizes along all modes
20352 Value of Lambda -0.00000144
20353 Norm of Stepsize 0.02307169
20354 RMS of Stepsize 0.00192264
20355
20356 Performing Iterative Coordinate Back-Transformation
20357
20358 Starting from Previous Position
20359
20360 iter: 0 rms: 7.4026670776e-03 maxdev: 1.9366965615e-02
20361 iter: 1 rms: 1.7636450870e-05 maxdev: 6.3630151736e-05
20362 iter: 2 rms: 6.7000423735e-11 maxdev: 2.8720669842e-10 Success!
20363
20364 Finished Iterative Coordinate Back-Transformation
20365 ----------------------------------------------------------------
20366 Standard Nuclear Orientation (Angstroms)
20367 I Atom X Y Z
20368 ----------------------------------------------------------------
20369 1 Br -2.9120490667 -1.2480779250 -2.2972513124
20370 2 Mg -1.6728868815 0.2815701382 -0.8485912235
20371 3 O -3.1934777500 1.1572242887 0.2613846063
20372 4 C -4.1829413714 0.3030480259 0.8714400298
20373 5 H -3.8809290263 -0.7299062333 0.7043990005
20374 6 H -4.2020382204 0.5142635913 1.9441386439
20375 7 C -3.8331809367 2.2947562119 -0.3620428737
20376 8 H -3.3595631902 3.1988061284 0.0179846538
20377 9 H -3.6652331742 2.2287782927 -1.4399674358
20378 10 C -5.4842220234 0.6740635114 0.1913873513
20379 11 H -6.3542631607 0.4227590903 0.7957126396
20380 12 H -5.5544088217 0.1559515499 -0.7663084199
20381 13 C -5.3106490255 2.1776666900 -0.0165153594
20382 14 H -5.9425709474 2.5761488960 -0.8079788214
20383 15 H -5.5329607387 2.7196998072 0.9045184686
20384 16 O -0.9926172709 -0.8869085874 0.6846840957
20385 17 C -0.3750794065 -0.2914882776 1.8501571802
20386 18 H -0.0663762241 0.7176139352 1.5793149388
20387 19 H -1.1241032677 -0.2456805625 2.6429270517
20388 20 C -0.4834422026 -2.2200523720 0.5078909183
20389 21 H -0.5926487133 -2.4772655097 -0.5440903618
20390 22 H -1.0897546743 -2.9081033823 1.1050748175
20391 23 C 0.8085039631 -1.1925461115 2.2124390506
20392 24 H 0.5956525380 -1.7581320755 3.1204465302
20393 25 H 1.7144303644 -0.6123724155 2.3738819445
20394 26 C 0.9413957276 -2.1328334360 1.0110524356
20395 27 H 1.5847727521 -1.6900963407 0.2505261200
20396 28 H 1.3454893488 -3.1069017668 1.2816979131
20397 29 C -0.2621576883 1.7879823137 -1.4484050284
20398 30 H -0.3975703750 2.6871806929 -0.8461447821
20399 31 C 1.0402722493 1.1642520142 -1.2821462737
20400 32 H 1.3387628210 0.4735564347 -2.0653482067
20401 33 C 1.8830734806 1.2834928432 -0.2393740280
20402 34 H -0.4883294490 1.9924114786 -2.4967453569
20403 35 C 3.1419860146 0.5522977142 -0.0465346741
20404 36 C 3.7073424981 -0.2589535424 -1.0399307796
20405 37 H 3.2359195282 -0.3342554907 -2.0110998386
20406 38 C 4.8715455580 -0.9672140476 -0.8104005960
20407 39 H 5.2808415909 -1.5857758853 -1.5998726393
20408 40 C 5.5224718330 -0.8847539391 0.4141551651
20409 41 H 6.4359625527 -1.4382652624 0.5891437428
20410 42 C 4.9877074625 -0.0750826790 1.4016648397
20411 43 H 5.4835617353 0.0093441188 2.3612364699
20412 44 C 3.8170459403 0.6328940440 1.1756628678
20413 45 H 3.4051790896 1.2547543612 1.9591216605
20414 46 O 1.5199836854 2.1234074148 0.8089619196
20415 47 C 2.0176794359 3.4385223304 0.6696608571
20416 48 H 1.6702036546 4.0095524649 1.5307872868
20417 49 H 3.1129485945 3.4464688094 0.6507083032
20418 50 H 1.6451673072 3.9014835278 -0.2494137546
20419 ----------------------------------------------------------------
20420 Molecular Point Group C1 NOp = 1
20421 Largest Abelian Subgroup C1 NOp = 1
20422 Nuclear Repulsion Energy = 2656.69897399 hartrees
20423 There are 103 alpha and 103 beta electrons
20424 Applying Cartesian multipole field
20425 Component Value
20426 --------- -----
20427 (2,0,0) 1.00000E-12
20428 (0,2,0) 2.00000E-11
20429 (0,0,2) -3.00000E-11
20430 Nucleus-field energy = 1.3473342424e-10 hartrees
20431 Requested basis set is def2-TZVP
20432 There are 367 shells and 893 basis functions
20433 A cutoff of 1.0D-12 yielded 44285 shell pairs
20434 There are 251709 function pairs ( 315315 Cartesian)
20435 Smallest overlap matrix eigenvalue = 7.16E-06
20436 Guess MOs from SCF MO coefficient file
20437
20438 -----------------------------------------------------------------------
20439 General SCF calculation program by
20440 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
20441 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
20442 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
20443 Bang C. Huynh
20444 -----------------------------------------------------------------------
20445 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
20446 Correlation: 1.0000 wB97X-D
20447 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
20448 Dispersion: Grimme D
20449 A restricted SCF calculation will be
20450 performed using DIIS
20451 SCF converges when DIIS error is below 1.0e-08
20452 ---------------------------------------
20453 Cycle Energy DIIS error
20454 ---------------------------------------
20455 1 -3702.2838827151 2.21e-05
20456 2 -3702.2839250482 2.97e-06
20457 3 -3702.2839268956 8.63e-07
20458 4 -3702.2839269705 6.93e-07
20459 5 -3702.2839270114 1.17e-07
20460 6 -3702.2839270128 4.44e-08
20461 7 -3702.2839270131 1.17e-08
20462 8 -3702.2839270135 3.81e-09 Convergence criterion met
20463 ---------------------------------------
20464 SCF time: CPU 5198.93s wall 335.00s
20465 SCF energy = -3702.28392701
20466 Total energy = -3702.28392701
20467
20468 --------------------------------------------------------------
20469
20470 Orbital Energies (a.u.)
20471 --------------------------------------------------------------
20472
20473 Alpha MOs
20474 -- Occupied --
20475 -483.04461 -62.59394 -56.38299 -56.38248 -56.38241 -46.92082
20476 -19.30428 -19.29950 -19.25049 -10.35745 -10.35447 -10.34622
20477 -10.34368 -10.31638 -10.30800 -10.30246 -10.30209 -10.29234
20478 -10.29043 -10.28883 -10.27769 -10.27753 -10.27431 -10.27287
20479 -10.27238 -10.27145 -10.22709 -8.73517 -6.55036 -6.54867
20480 -6.54846 -3.18084 -2.65528 -2.65477 -2.65459 -2.65321
20481 -2.65321 -1.91302 -1.91219 -1.90936 -1.18335 -1.17761
20482 -1.13899 -0.95235 -0.91525 -0.90114 -0.87981 -0.87064
20483 -0.85972 -0.83809 -0.83249 -0.78635 -0.78278 -0.73226
20484 -0.71900 -0.71762 -0.71195 -0.70448 -0.69377 -0.67528
20485 -0.63276 -0.62410 -0.62326 -0.61932 -0.60932 -0.60787
20486 -0.55774 -0.55690 -0.55585 -0.55000 -0.54417 -0.54120
20487 -0.52527 -0.52247 -0.52104 -0.51528 -0.51007 -0.50438
20488 -0.49091 -0.48066 -0.46698 -0.46066 -0.45804 -0.45488
20489 -0.45135 -0.44966 -0.44262 -0.43977 -0.43854 -0.42456
20490 -0.42100 -0.41714 -0.40248 -0.39218 -0.38840 -0.37335
20491 -0.35324 -0.34793 -0.32950 -0.32337 -0.32248 -0.32040
20492 -0.23863
20493 -- Virtual --
20494 0.04501 0.06653 0.07700 0.09972 0.10284 0.11633
20495 0.11713 0.12553 0.13124 0.13383 0.13630 0.14297
20496 0.14765 0.14998 0.15501 0.15668 0.15911 0.16119
20497 0.17056 0.17182 0.17690 0.18084 0.18353 0.18817
20498 0.19030 0.19503 0.19663 0.19992 0.20404 0.20553
20499 0.20950 0.21509 0.21868 0.22138 0.22902 0.23297
20500 0.23563 0.23964 0.24530 0.24910 0.25261 0.26136
20501 0.26195 0.26436 0.27052 0.27195 0.27435 0.28161
20502 0.28461 0.28896 0.29064 0.29388 0.29750 0.30038
20503 0.30890 0.31177 0.31445 0.32087 0.32723 0.32846
20504 0.33378 0.33920 0.34430 0.34493 0.35067 0.35751
20505 0.35967 0.36845 0.37237 0.37540 0.37937 0.38204
20506 0.39235 0.39630 0.40284 0.40392 0.40511 0.41166
20507 0.41671 0.42077 0.42560 0.42990 0.43207 0.43831
20508 0.44175 0.44620 0.45189 0.45677 0.45927 0.46058
20509 0.46313 0.46475 0.46838 0.47000 0.47581 0.47950
20510 0.48020 0.48426 0.48649 0.48950 0.49188 0.49392
20511 0.49546 0.50090 0.50285 0.50457 0.50999 0.51138
20512 0.51450 0.51697 0.51925 0.52009 0.52462 0.52781
20513 0.53009 0.53340 0.53602 0.53780 0.54535 0.54691
20514 0.55055 0.55145 0.55584 0.55946 0.56447 0.56687
20515 0.57315 0.57785 0.57916 0.58258 0.58439 0.58642
20516 0.59702 0.60033 0.60090 0.60772 0.61115 0.61678
20517 0.62787 0.63168 0.63788 0.64287 0.64641 0.65206
20518 0.66373 0.66574 0.67276 0.68273 0.68365 0.68857
20519 0.69918 0.70086 0.71072 0.71678 0.72741 0.73024
20520 0.73722 0.74344 0.75018 0.75806 0.76021 0.76330
20521 0.77511 0.77943 0.78189 0.78567 0.79594 0.79934
20522 0.80321 0.80665 0.81091 0.82007 0.83260 0.84479
20523 0.84734 0.84919 0.85697 0.86565 0.86866 0.87478
20524 0.88024 0.88398 0.88556 0.89113 0.90048 0.91103
20525 0.91181 0.91560 0.92100 0.92653 0.93860 0.93967
20526 0.95041 0.95278 0.95809 0.95911 0.96637 0.97133
20527 0.97713 0.98353 0.98551 0.98762 0.99674 0.99978
20528 1.00641 1.01329 1.01870 1.02521 1.03902 1.05040
20529 1.06011 1.06197 1.06397 1.07624 1.07775 1.08640
20530 1.09488 1.09916 1.11002 1.11971 1.12237 1.12978
20531 1.13438 1.14155 1.14502 1.15157 1.16034 1.16647
20532 1.17184 1.17548 1.17833 1.18598 1.19337 1.20467
20533 1.20967 1.21736 1.22411 1.22877 1.23287 1.23988
20534 1.24981 1.25372 1.25882 1.26238 1.27341 1.28406
20535 1.28983 1.29696 1.30175 1.30581 1.30821 1.31836
20536 1.32269 1.33600 1.34087 1.34826 1.35428 1.36268
20537 1.37024 1.38075 1.38507 1.38818 1.39520 1.40437
20538 1.41684 1.42506 1.42736 1.45999 1.46763 1.48314
20539 1.49427 1.50604 1.52419 1.53100 1.53902 1.54304
20540 1.55533 1.56103 1.56256 1.57254 1.57695 1.57946
20541 1.58724 1.59907 1.60104 1.61014 1.61301 1.61968
20542 1.62171 1.62884 1.63032 1.63725 1.63944 1.64485
20543 1.64925 1.65905 1.66136 1.66505 1.67214 1.67476
20544 1.67647 1.68363 1.68765 1.69180 1.69570 1.70291
20545 1.70637 1.70944 1.71215 1.71802 1.72300 1.73404
20546 1.74041 1.74592 1.74966 1.75141 1.76296 1.76444
20547 1.77156 1.77503 1.78096 1.79243 1.79546 1.79849
20548 1.80522 1.80959 1.81480 1.81726 1.82217 1.82754
20549 1.83367 1.83638 1.84757 1.85011 1.85284 1.85718
20550 1.87103 1.87252 1.88017 1.88684 1.89125 1.89420
20551 1.90835 1.91457 1.92082 1.92669 1.93010 1.93297
20552 1.93752 1.94571 1.95422 1.96073 1.96555 1.97308
20553 1.98509 1.98955 1.99068 2.01239 2.02571 2.03107
20554 2.04403 2.04809 2.05287 2.06343 2.07504 2.07864
20555 2.08626 2.09503 2.10502 2.10935 2.11150 2.12795
20556 2.13387 2.14086 2.14535 2.15561 2.16007 2.16628
20557 2.16863 2.17830 2.18678 2.19303 2.20030 2.21290
20558 2.21941 2.22934 2.24298 2.24646 2.25667 2.25994
20559 2.26197 2.26908 2.27490 2.28773 2.28956 2.30808
20560 2.31539 2.32056 2.32230 2.33244 2.34980 2.35339
20561 2.36119 2.38165 2.39419 2.39780 2.40900 2.41596
20562 2.42310 2.42867 2.43517 2.44709 2.45364 2.46682
20563 2.46859 2.47342 2.48528 2.49016 2.49363 2.50383
20564 2.51029 2.51446 2.52566 2.53202 2.53649 2.54750
20565 2.54979 2.55745 2.57207 2.57397 2.58128 2.59918
20566 2.60438 2.60799 2.61426 2.62001 2.62289 2.63764
20567 2.63865 2.64356 2.65534 2.65818 2.66190 2.66537
20568 2.67749 2.68492 2.68591 2.69470 2.69553 2.70047
20569 2.70569 2.71522 2.72011 2.72694 2.73158 2.73924
20570 2.74453 2.74668 2.75405 2.75522 2.76711 2.77105
20571 2.77694 2.78160 2.78757 2.79330 2.80209 2.80226
20572 2.81079 2.81270 2.81956 2.82162 2.82655 2.83810
20573 2.84607 2.84888 2.85153 2.85679 2.85856 2.86948
20574 2.87677 2.88052 2.88222 2.89359 2.90208 2.90314
20575 2.91021 2.91951 2.92721 2.93581 2.94888 2.95020
20576 2.95516 2.96168 2.96828 2.97546 2.98105 2.99043
20577 2.99733 3.00117 3.00519 3.03083 3.03578 3.03868
20578 3.04749 3.05614 3.06280 3.08389 3.09347 3.10580
20579 3.11323 3.12828 3.13094 3.13361 3.14137 3.14394
20580 3.16108 3.16588 3.17139 3.17322 3.19054 3.19674
20581 3.20233 3.21013 3.21576 3.22208 3.22545 3.23115
20582 3.23430 3.24220 3.24693 3.25238 3.26113 3.27181
20583 3.27519 3.28301 3.29224 3.29706 3.30081 3.30132
20584 3.30958 3.31890 3.32384 3.32534 3.33265 3.33785
20585 3.34005 3.34354 3.34694 3.35599 3.35630 3.36479
20586 3.36795 3.37692 3.38515 3.39233 3.39890 3.40648
20587 3.41168 3.42287 3.42463 3.42864 3.43045 3.43615
20588 3.43943 3.44417 3.44824 3.46197 3.46813 3.47457
20589 3.48104 3.48490 3.49969 3.50660 3.51303 3.52070
20590 3.52128 3.52591 3.53142 3.53651 3.53867 3.55503
20591 3.55869 3.56284 3.57421 3.58373 3.59252 3.59336
20592 3.60147 3.60698 3.62067 3.62331 3.63517 3.63834
20593 3.64334 3.64711 3.65675 3.66133 3.67168 3.67871
20594 3.69179 3.69515 3.70133 3.70193 3.70692 3.72521
20595 3.72716 3.74999 3.75412 3.76284 3.78251 3.78460
20596 3.79011 3.79508 3.81607 3.81755 3.83165 3.83923
20597 3.84718 3.86076 3.86764 3.87048 3.88945 3.89637
20598 3.90431 3.91866 3.92327 3.93426 3.95651 3.98203
20599 3.99959 4.01914 4.02253 4.03652 4.05398 4.05587
20600 4.06628 4.07947 4.08341 4.08780 4.09118 4.11297
20601 4.12598 4.13108 4.14720 4.16173 4.17261 4.17673
20602 4.18824 4.19532 4.22049 4.24091 4.24109 4.24880
20603 4.25949 4.26171 4.27842 4.28249 4.29175 4.30525
20604 4.31049 4.31182 4.31655 4.33325 4.33591 4.33892
20605 4.35075 4.36041 4.37000 4.38688 4.39196 4.39662
20606 4.40406 4.41925 4.43535 4.43948 4.44509 4.45121
20607 4.45362 4.46321 4.46931 4.48105 4.52794 4.55718
20608 4.58268 4.58793 4.59492 4.60769 4.61404 4.64902
20609 4.65527 4.67099 4.68266 4.70556 4.73564 4.74178
20610 4.76052 4.77605 4.79812 4.79845 4.80412 4.81649
20611 4.82510 4.84392 4.86925 4.87811 4.90275 4.95294
20612 4.96394 4.98207 4.99833 5.00237 5.01479 5.03678
20613 5.05793 5.06396 5.08788 5.16640 5.19624 5.25105
20614 5.36913 5.40835 5.41606 5.46352 5.46646 5.50400
20615 5.50648 5.51335 5.55133 5.59339 5.65935 5.72501
20616 5.74631 5.82274 5.82504 5.83820 5.86544 5.89917
20617 5.92249 5.94781 6.12106 6.14688 6.16666 6.18807
20618 6.20613 6.27490 6.38045 6.43195 6.65015 6.65899
20619 6.68191 6.70859 6.71434 6.85065 6.87258 6.91295
20620 6.91647 6.93457 6.96047 7.00680 7.04131 7.18114
20621 7.24657 7.26191 7.31132 7.34436 7.38279 7.40725
20622 7.74773 22.34337 22.40915 22.46086 22.51919 22.56010
20623 22.57936 22.61364 22.64280 22.66525 22.68570 22.72497
20624 22.75536 22.77403 22.86165 22.97857 23.01779 23.22232
20625 23.49508 44.21950 44.29230 44.49412
20626 --------------------------------------------------------------
20627
20628 Ground-State Mulliken Net Atomic Charges
20629
20630 Atom Charge (a.u.)
20631 ----------------------------------------
20632 1 Br -0.564545
20633 2 Mg 0.771979
20634 3 O -0.380719
20635 4 C -0.064419
20636 5 H 0.162472
20637 6 H 0.107929
20638 7 C -0.061262
20639 8 H 0.125589
20640 9 H 0.147872
20641 10 C -0.191701
20642 11 H 0.118275
20643 12 H 0.146546
20644 13 C -0.192808
20645 14 H 0.124737
20646 15 H 0.110620
20647 16 O -0.409211
20648 17 C -0.050158
20649 18 H 0.168991
20650 19 H 0.101079
20651 20 C -0.080053
20652 21 H 0.168302
20653 22 H 0.110224
20654 23 C -0.201146
20655 24 H 0.109562
20656 25 H 0.121926
20657 26 C -0.143599
20658 27 H 0.122197
20659 28 H 0.113525
20660 29 C -0.664020
20661 30 H 0.136699
20662 31 C -0.024403
20663 32 H 0.133659
20664 33 C 0.152786
20665 34 H 0.160893
20666 35 C 0.105387
20667 36 C -0.302282
20668 37 H 0.105892
20669 38 C -0.076582
20670 39 H 0.112782
20671 40 C -0.148827
20672 41 H 0.111647
20673 42 C -0.091336
20674 43 H 0.109614
20675 44 C -0.261825
20676 45 H 0.162262
20677 46 O -0.384591
20678 47 C -0.196101
20679 48 H 0.114095
20680 49 H 0.125851
20681 50 H 0.126200
20682 ----------------------------------------
20683 Sum of atomic charges = 0.000000
20684
20685 -----------------------------------------------------------------
20686 Cartesian Multipole Moments
20687 -----------------------------------------------------------------
20688 Charge (ESU x 10^10)
20689 0.0000
20690 Dipole Moment (Debye)
20691 X -2.6079 Y 1.6213 Z 5.6060
20692 Tot 6.3920
20693 Quadrupole Moments (Debye-Ang)
20694 XX -145.4254 XY -18.3713 YY -149.8039
20695 XZ -13.3174 YZ -5.3583 ZZ -161.0898
20696 Octopole Moments (Debye-Ang^2)
20697 XXX -56.4730 XXY 10.5917 XYY 11.7090
20698 YYY -82.2190 XXZ 64.4451 XYZ 32.2164
20699 YYZ 27.8463 XZZ 52.7241 YZZ -24.5818
20700 ZZZ 69.0722
20701 Hexadecapole Moments (Debye-Ang^3)
20702 XXXX -9322.3947 XXXY -167.2990 XXYY -1981.9441
20703 XYYY 221.3783 YYYY -2271.1483 XXXZ -589.9268
20704 XXYZ -48.3128 XYYZ -181.1141 YYYZ -33.0286
20705 XXZZ -1959.9761 XYZZ 26.0828 YYZZ -706.3641
20706 XZZZ -596.3502 YZZZ -64.6304 ZZZZ -1816.5310
20707 -----------------------------------------------------------------
20708 Calculating analytic gradient of the SCF energy
20709 Gradient of SCF Energy
20710 1 2 3 4 5 6
20711 1 0.0000629 -0.0000346 -0.0000965 0.0000141 0.0000202 -0.0000049
20712 2 0.0000180 -0.0000422 0.0000520 0.0000342 -0.0000092 -0.0000108
20713 3 -0.0000181 -0.0000975 0.0000810 -0.0000054 0.0000084 0.0000070
20714 7 8 9 10 11 12
20715 1 0.0000615 -0.0000072 -0.0000046 0.0000027 0.0000103 -0.0000145
20716 2 -0.0000944 0.0000137 0.0000112 -0.0000262 -0.0000017 0.0000126
20717 3 -0.0000131 0.0000026 -0.0000097 -0.0000227 0.0000088 0.0000030
20718 13 14 15 16 17 18
20719 1 -0.0000134 0.0000100 -0.0000027 0.0000178 0.0000203 0.0000014
20720 2 0.0000447 -0.0000054 -0.0000031 -0.0000022 -0.0000176 -0.0000022
20721 3 0.0000060 -0.0000063 -0.0000055 0.0000694 -0.0000159 0.0000028
20722 19 20 21 22 23 24
20723 1 -0.0000028 -0.0000144 0.0000032 0.0000089 -0.0000387 0.0000063
20724 2 0.0000093 0.0000081 0.0000028 -0.0000007 0.0000255 -0.0000082
20725 3 0.0000096 -0.0000403 -0.0000000 0.0000120 0.0000524 -0.0000075
20726 25 26 27 28 29 30
20727 1 0.0000025 0.0000225 -0.0000014 -0.0000179 0.0000050 0.0000053
20728 2 0.0000140 -0.0000132 -0.0000055 0.0000005 -0.0000079 0.0000312
20729 3 -0.0000127 -0.0000618 0.0000156 0.0000037 0.0000802 -0.0000382
20730 31 32 33 34 35 36
20731 1 -0.0000373 0.0000012 0.0000489 -0.0000053 -0.0000224 0.0000194
20732 2 -0.0000790 0.0000069 0.0000028 0.0000296 -0.0000119 -0.0000041
20733 3 -0.0000155 0.0000048 -0.0000368 -0.0000051 0.0000280 -0.0000128
20734 37 38 39 40 41 42
20735 1 -0.0000005 -0.0000082 0.0000033 0.0000036 -0.0000049 0.0000030
20736 2 0.0000083 -0.0000036 0.0000034 0.0000126 -0.0000070 -0.0000111
20737 3 0.0000035 -0.0000005 0.0000015 0.0000065 0.0000018 -0.0000009
20738 43 44 45 46 47 48
20739 1 -0.0000003 0.0000006 0.0000024 -0.0000287 -0.0000018 0.0000039
20740 2 0.0000045 0.0000029 0.0000084 -0.0000003 0.0000170 0.0000002
20741 3 0.0000012 -0.0000019 -0.0000028 0.0000228 -0.0000057 0.0000036
20742 49 50
20743 1 0.0000036 -0.0000020
20744 2 -0.0000031 -0.0000039
20745 3 0.0000002 0.0000003
20746 Max gradient component = 9.752E-05
20747 RMS gradient = 2.587E-05
20748 Gradient time: CPU 1847.47 s wall 118.62 s
20749
20750 Step 45 :
20751 Energy is -3702.2839270135
20752 Maximum Tolerance Converged?
20753 Gradient 6.48526032e-05 5.00000000e-05 false
20754 Displacement 7.59113924e-03 1.20000000e-03 false
20755 Energy change 9.01225121e-07 1.00000000e-06 true
20756
20757
20758 OPTIMIZATION CYCLE: 46
20759
20760 Scaling Magnitude of Eigenvalues
20761 Minimum: -25.00000000 Maximum: 25.00000000
20762 144 Hessian Eigenvalues to form next step
20763 0.00033775 0.00164501 0.00246021 0.00367188 0.00417746
20764 0.00588153 0.00713430 0.00865624 0.00970620 0.01014572
20765 0.01288351 0.01602238 0.01812696 0.01963647 0.02099483
20766 0.02119307 0.02177600 0.02242921 0.02293779 0.02301458
20767 0.02314692 0.02338896 0.02362294 0.02454628 0.02632535
20768 0.02730457 0.02791595 0.03084751 0.03196716 0.03285571
20769 0.03495775 0.03844863 0.04295899 0.04686811 0.04869984
20770 0.05032650 0.05139607 0.05170597 0.05337355 0.05408720
20771 0.05483974 0.05623149 0.05728431 0.05767075 0.05852161
20772 0.05911972 0.06121987 0.06253367 0.06311123 0.06402082
20773 0.06838669 0.06940915 0.06952106 0.07047942 0.07176955
20774 0.08483729 0.08753601 0.08827340 0.08930855 0.09046545
20775 0.09080671 0.09089307 0.09248276 0.09757185 0.09838958
20776 0.10374439 0.10482764 0.10771631 0.10974194 0.11460882
20777 0.11558582 0.11948861 0.12664682 0.13788349 0.15902516
20778 0.15998126 0.16004735 0.16025890 0.16103222 0.16157736
20779 0.16405195 0.17126169 0.17558246 0.18001304 0.20335933
20780 0.20590607 0.21376934 0.22004570 0.22066310 0.23086849
20781 0.23903736 0.25140412 0.26986299 0.27609060 0.27916368
20782 0.28250474 0.28535587 0.28988895 0.29818404 0.32088519
20783 0.32317524 0.32612251 0.32708879 0.32887139 0.33231826
20784 0.34177516 0.34313322 0.34383622 0.34407495 0.34452839
20785 0.34646021 0.34699734 0.34761479 0.34766425 0.34844334
20786 0.34952588 0.34982145 0.35000537 0.35059934 0.35070749
20787 0.35097865 0.35475124 0.35637222 0.35685743 0.35694825
20788 0.35701242 0.35883199 0.36099473 0.36471499 0.37435601
20789 0.37490162 0.37821797 0.38867265 0.40416401 0.41272398
20790 0.44273858 0.45059186 0.45818698 0.46620536 0.48221099
20791 0.50817054 0.51935227 0.53691755 0.61692270
20792
20793 Minimum Search taking a RFO step
20794 Searching for Lambda that minimizes along all modes
20795 Value of Lambda -0.00000101
20796 Norm of Stepsize 0.03127119
20797 RMS of Stepsize 0.00260593
20798
20799 Performing Iterative Coordinate Back-Transformation
20800
20801 Starting from Previous Position
20802
20803 iter: 0 rms: 9.5025272186e-03 maxdev: 2.5170594838e-02
20804 iter: 1 rms: 2.8482807027e-05 maxdev: 7.5588270426e-05
20805 iter: 2 rms: 1.2671188129e-10 maxdev: 3.3090203033e-10 Success!
20806
20807 Finished Iterative Coordinate Back-Transformation
20808 ----------------------------------------------------------------
20809 Standard Nuclear Orientation (Angstroms)
20810 I Atom X Y Z
20811 ----------------------------------------------------------------
20812 1 Br -2.9215315165 -1.2462904383 -2.2965052823
20813 2 Mg -1.6732678906 0.2807201018 -0.8524955569
20814 3 O -3.1884338179 1.1591665557 0.2629314543
20815 4 C -4.1767471507 0.3053418765 0.8756515316
20816 5 H -3.8760162614 -0.7277705216 0.7074022883
20817 6 H -4.1925730914 0.5163703655 1.9484278468
20818 7 C -3.8294218739 2.2970903662 -0.3586615259
20819 8 H -3.3540735119 3.2008510997 0.0198687844
20820 9 H -3.6648042371 2.2308721242 -1.4370815589
20821 10 C -5.4796939112 0.6773094417 0.1993604196
20822 11 H -6.3481871535 0.4262745489 0.8060204440
20823 12 H -5.5526934798 0.1593901598 -0.7582496451
20824 13 C -5.3058335412 2.1808247718 -0.0085852815
20825 14 H -5.9399704481 2.5800725497 -0.7978949139
20826 15 H -5.5248390901 2.7226961062 0.9133462143
20827 16 O -0.9921143106 -0.8891218551 0.6788775399
20828 17 C -0.3755333451 -0.2958108041 1.8459815995
20829 18 H -0.0662232931 0.7136225231 1.5770704502
20830 19 H -1.1254145702 -0.2510276140 2.6379889499
20831 20 C -0.4837165039 -2.2224341079 0.5007950765
20832 21 H -0.5918799108 -2.4781835405 -0.5516438213
20833 22 H -1.0912385507 -2.9108107607 1.0963319811
20834 23 C 0.8071683101 -1.1981696128 2.2081763566
20835 24 H 0.5929718360 -1.7648303642 3.1151944256
20836 25 H 1.7133742466 -0.6189302897 2.3713521279
20837 26 C 0.9405803691 -2.1366826516 1.0055248338
20838 27 H 1.5847799821 -1.6929183577 0.2462626278
20839 28 H 1.3442006501 -3.1113246185 1.2748102036
20840 29 C -0.2615017105 1.7835805248 -1.4579095509
20841 30 H -0.3978463326 2.6851999069 -0.8594619436
20842 31 C 1.0406683632 1.1606699505 -1.2869568416
20843 32 H 1.3415142573 0.4681705659 -2.0676494250
20844 33 C 1.8807425414 1.2828853360 -0.2423321362
20845 34 H -0.4858518300 1.9841246139 -2.5073617144
20846 35 C 3.1399980075 0.5534794752 -0.0450404346
20847 36 C 3.7092316087 -0.2581049001 -1.0359728876
20848 37 H 3.2406987928 -0.3349041533 -2.0084264657
20849 38 C 4.8736649038 -0.9646276292 -0.8023852471
20850 39 H 5.2860454910 -1.5834492940 -1.5900487332
20851 40 C 5.5210392652 -0.8800196893 0.4239173648
20852 41 H 6.4347867616 -1.4321149840 0.6020188765
20853 42 C 4.9824083349 -0.0700522349 1.4090683662
20854 43 H 5.4754034597 0.0160091585 2.3699662487
20855 44 C 3.8114570165 0.6361476246 1.1790014568
20856 45 H 3.3964641374 1.2581199023 1.9607302543
20857 46 O 1.5139733721 2.1243524993 0.8034054764
20858 47 C 2.0118383025 3.4393892664 0.6640483136
20859 48 H 1.6607795485 4.0116538135 1.5228931476
20860 49 H 3.1071739327 3.4476517615 0.6494518516
20861 50 H 1.6428899615 3.9008263088 -0.2572138097
20862 ----------------------------------------------------------------
20863 Molecular Point Group C1 NOp = 1
20864 Largest Abelian Subgroup C1 NOp = 1
20865 Nuclear Repulsion Energy = 2656.94750766 hartrees
20866 There are 103 alpha and 103 beta electrons
20867 Applying Cartesian multipole field
20868 Component Value
20869 --------- -----
20870 (2,0,0) 1.00000E-12
20871 (0,2,0) 2.00000E-11
20872 (0,0,2) -3.00000E-11
20873 Nucleus-field energy = 1.6964640950e-10 hartrees
20874 Requested basis set is def2-TZVP
20875 There are 367 shells and 893 basis functions
20876 A cutoff of 1.0D-12 yielded 44297 shell pairs
20877 There are 251801 function pairs ( 315406 Cartesian)
20878 Smallest overlap matrix eigenvalue = 7.16E-06
20879 Guess MOs from SCF MO coefficient file
20880
20881 -----------------------------------------------------------------------
20882 General SCF calculation program by
20883 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
20884 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
20885 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
20886 Bang C. Huynh
20887 -----------------------------------------------------------------------
20888 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
20889 Correlation: 1.0000 wB97X-D
20890 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
20891 Dispersion: Grimme D
20892 A restricted SCF calculation will be
20893 performed using DIIS
20894 SCF converges when DIIS error is below 1.0e-08
20895 ---------------------------------------
20896 Cycle Energy DIIS error
20897 ---------------------------------------
20898 1 -3702.2838660424 2.77e-05
20899 2 -3702.2839251343 3.43e-06
20900 3 -3702.2839275704 8.64e-07
20901 4 -3702.2839276622 7.34e-07
20902 5 -3702.2839277056 1.25e-07
20903 6 -3702.2839277073 4.90e-08
20904 7 -3702.2839277076 1.61e-08
20905 8 -3702.2839277078 4.26e-09 Convergence criterion met
20906 ---------------------------------------
20907 SCF time: CPU 5228.77s wall 337.00s
20908 SCF energy = -3702.28392771
20909 Total energy = -3702.28392771
20910
20911 --------------------------------------------------------------
20912
20913 Orbital Energies (a.u.)
20914 --------------------------------------------------------------
20915
20916 Alpha MOs
20917 -- Occupied --
20918 -483.04455 -62.59388 -56.38293 -56.38243 -56.38236 -46.92079
20919 -19.30423 -19.29953 -19.25053 -10.35741 -10.35442 -10.34629
20920 -10.34375 -10.31642 -10.30796 -10.30239 -10.30210 -10.29240
20921 -10.29050 -10.28888 -10.27775 -10.27758 -10.27436 -10.27291
20922 -10.27241 -10.27151 -10.22707 -8.73511 -6.55030 -6.54861
20923 -6.54840 -3.18081 -2.65522 -2.65471 -2.65454 -2.65316
20924 -2.65315 -1.91299 -1.91216 -1.90934 -1.18326 -1.17764
20925 -1.13904 -0.95240 -0.91521 -0.90121 -0.87986 -0.87059
20926 -0.85978 -0.83814 -0.83254 -0.78639 -0.78273 -0.73229
20927 -0.71894 -0.71758 -0.71202 -0.70455 -0.69382 -0.67532
20928 -0.63273 -0.62409 -0.62330 -0.61932 -0.60936 -0.60790
20929 -0.55778 -0.55684 -0.55589 -0.55005 -0.54415 -0.54124
20930 -0.52535 -0.52250 -0.52101 -0.51532 -0.51010 -0.50443
20931 -0.49095 -0.48063 -0.46701 -0.46064 -0.45807 -0.45490
20932 -0.45131 -0.44971 -0.44270 -0.43976 -0.43854 -0.42461
20933 -0.42102 -0.41718 -0.40253 -0.39218 -0.38842 -0.37336
20934 -0.35321 -0.34799 -0.32952 -0.32341 -0.32243 -0.32035
20935 -0.23864
20936 -- Virtual --
20937 0.04497 0.06647 0.07704 0.09969 0.10286 0.11628
20938 0.11714 0.12548 0.13119 0.13378 0.13633 0.14299
20939 0.14766 0.14994 0.15498 0.15666 0.15909 0.16120
20940 0.17053 0.17181 0.17690 0.18083 0.18355 0.18818
20941 0.19023 0.19504 0.19665 0.19996 0.20406 0.20549
20942 0.20953 0.21512 0.21868 0.22141 0.22898 0.23297
20943 0.23568 0.23956 0.24525 0.24920 0.25252 0.26138
20944 0.26201 0.26436 0.27052 0.27196 0.27428 0.28160
20945 0.28462 0.28901 0.29060 0.29397 0.29748 0.30035
20946 0.30893 0.31179 0.31435 0.32095 0.32717 0.32838
20947 0.33370 0.33923 0.34409 0.34490 0.35064 0.35765
20948 0.35968 0.36835 0.37248 0.37534 0.37933 0.38195
20949 0.39248 0.39613 0.40283 0.40397 0.40518 0.41173
20950 0.41677 0.42079 0.42544 0.42994 0.43214 0.43809
20951 0.44183 0.44627 0.45184 0.45676 0.45915 0.46054
20952 0.46321 0.46481 0.46839 0.47001 0.47586 0.47953
20953 0.48016 0.48425 0.48644 0.48955 0.49186 0.49401
20954 0.49540 0.50090 0.50289 0.50455 0.50989 0.51145
20955 0.51442 0.51694 0.51921 0.52007 0.52467 0.52778
20956 0.53017 0.53345 0.53602 0.53777 0.54541 0.54690
20957 0.55059 0.55151 0.55577 0.55950 0.56449 0.56696
20958 0.57316 0.57788 0.57933 0.58264 0.58446 0.58655
20959 0.59710 0.60030 0.60093 0.60772 0.61108 0.61680
20960 0.62792 0.63175 0.63784 0.64271 0.64621 0.65193
20961 0.66379 0.66569 0.67266 0.68297 0.68372 0.68859
20962 0.69863 0.70096 0.71044 0.71641 0.72716 0.73044
20963 0.73707 0.74335 0.75020 0.75794 0.76025 0.76319
20964 0.77522 0.77946 0.78188 0.78565 0.79599 0.79929
20965 0.80305 0.80682 0.81085 0.82007 0.83260 0.84472
20966 0.84729 0.84914 0.85690 0.86566 0.86857 0.87483
20967 0.88017 0.88423 0.88537 0.89088 0.90052 0.91090
20968 0.91187 0.91581 0.92088 0.92654 0.93845 0.93969
20969 0.95041 0.95291 0.95829 0.95926 0.96652 0.97146
20970 0.97701 0.98367 0.98570 0.98769 0.99673 0.99989
20971 1.00651 1.01325 1.01871 1.02492 1.03905 1.05042
20972 1.06046 1.06223 1.06405 1.07621 1.07787 1.08643
20973 1.09501 1.09897 1.11019 1.11976 1.12229 1.12985
20974 1.13440 1.14154 1.14492 1.15144 1.16021 1.16650
20975 1.17184 1.17542 1.17843 1.18614 1.19346 1.20460
20976 1.21002 1.21754 1.22395 1.22887 1.23273 1.23974
20977 1.24976 1.25386 1.25885 1.26270 1.27325 1.28430
20978 1.28981 1.29697 1.30156 1.30611 1.30823 1.31834
20979 1.32271 1.33593 1.34072 1.34832 1.35438 1.36271
20980 1.37023 1.38088 1.38471 1.38823 1.39517 1.40436
20981 1.41700 1.42489 1.42727 1.45989 1.46779 1.48314
20982 1.49428 1.50606 1.52417 1.53108 1.53907 1.54293
20983 1.55551 1.56103 1.56251 1.57255 1.57700 1.57942
20984 1.58733 1.59904 1.60100 1.61010 1.61304 1.61969
20985 1.62177 1.62891 1.63034 1.63729 1.63946 1.64503
20986 1.64927 1.65908 1.66143 1.66511 1.67211 1.67474
20987 1.67657 1.68355 1.68765 1.69192 1.69572 1.70283
20988 1.70650 1.70973 1.71208 1.71805 1.72289 1.73416
20989 1.74038 1.74580 1.74978 1.75147 1.76297 1.76446
20990 1.77166 1.77527 1.78092 1.79245 1.79555 1.79844
20991 1.80515 1.80963 1.81470 1.81749 1.82214 1.82764
20992 1.83347 1.83633 1.84747 1.85008 1.85273 1.85736
20993 1.87102 1.87260 1.88009 1.88682 1.89128 1.89436
20994 1.90839 1.91429 1.92075 1.92670 1.93004 1.93296
20995 1.93742 1.94582 1.95435 1.96064 1.96549 1.97322
20996 1.98508 1.98944 1.99062 2.01244 2.02574 2.03095
20997 2.04404 2.04783 2.05306 2.06355 2.07493 2.07865
20998 2.08622 2.09500 2.10514 2.10932 2.11153 2.12779
20999 2.13389 2.14103 2.14522 2.15561 2.15989 2.16627
21000 2.16863 2.17850 2.18689 2.19302 2.20045 2.21288
21001 2.21939 2.22943 2.24293 2.24654 2.25685 2.25986
21002 2.26200 2.26911 2.27489 2.28770 2.28965 2.30814
21003 2.31543 2.32061 2.32227 2.33254 2.34977 2.35346
21004 2.36103 2.38134 2.39414 2.39778 2.40902 2.41593
21005 2.42340 2.42869 2.43519 2.44723 2.45357 2.46693
21006 2.46844 2.47360 2.48545 2.49034 2.49376 2.50383
21007 2.51043 2.51452 2.52571 2.53213 2.53654 2.54741
21008 2.54959 2.55742 2.57214 2.57396 2.58122 2.59916
21009 2.60460 2.60813 2.61438 2.62004 2.62290 2.63771
21010 2.63877 2.64362 2.65540 2.65838 2.66200 2.66530
21011 2.67756 2.68495 2.68597 2.69478 2.69554 2.70041
21012 2.70575 2.71529 2.72002 2.72691 2.73166 2.73934
21013 2.74456 2.74667 2.75396 2.75541 2.76709 2.77081
21014 2.77681 2.78166 2.78753 2.79323 2.80191 2.80227
21015 2.81073 2.81272 2.81955 2.82164 2.82647 2.83816
21016 2.84594 2.84883 2.85159 2.85674 2.85853 2.86925
21017 2.87676 2.88055 2.88232 2.89342 2.90205 2.90311
21018 2.91021 2.91954 2.92733 2.93583 2.94904 2.95016
21019 2.95503 2.96167 2.96828 2.97536 2.98110 2.99033
21020 2.99737 3.00100 3.00519 3.03066 3.03583 3.03871
21021 3.04739 3.05614 3.06256 3.08379 3.09360 3.10559
21022 3.11323 3.12828 3.13104 3.13363 3.14141 3.14411
21023 3.16106 3.16619 3.17120 3.17322 3.19068 3.19682
21024 3.20242 3.20994 3.21570 3.22198 3.22554 3.23109
21025 3.23422 3.24215 3.24687 3.25235 3.26109 3.27178
21026 3.27524 3.28322 3.29231 3.29692 3.30080 3.30132
21027 3.30946 3.31904 3.32382 3.32533 3.33246 3.33779
21028 3.34000 3.34346 3.34702 3.35588 3.35625 3.36475
21029 3.36808 3.37698 3.38506 3.39246 3.39882 3.40643
21030 3.41172 3.42304 3.42470 3.42853 3.43047 3.43601
21031 3.43937 3.44419 3.44808 3.46223 3.46787 3.47451
21032 3.48123 3.48494 3.49961 3.50670 3.51312 3.52082
21033 3.52144 3.52591 3.53142 3.53637 3.53855 3.55479
21034 3.55871 3.56290 3.57405 3.58363 3.59257 3.59328
21035 3.60146 3.60703 3.62073 3.62338 3.63527 3.63837
21036 3.64336 3.64706 3.65680 3.66117 3.67168 3.67866
21037 3.69168 3.69521 3.70146 3.70207 3.70694 3.72515
21038 3.72717 3.74996 3.75400 3.76283 3.78243 3.78464
21039 3.79012 3.79495 3.81605 3.81755 3.83157 3.83923
21040 3.84713 3.86075 3.86755 3.87041 3.88942 3.89642
21041 3.90430 3.91856 3.92329 3.93424 3.95666 3.98190
21042 3.99961 4.01923 4.02272 4.03656 4.05385 4.05592
21043 4.06631 4.07947 4.08356 4.08791 4.09108 4.11317
21044 4.12591 4.13107 4.14738 4.16183 4.17253 4.17676
21045 4.18832 4.19526 4.22061 4.24090 4.24105 4.24876
21046 4.25940 4.26182 4.27857 4.28242 4.29175 4.30522
21047 4.31048 4.31194 4.31655 4.33325 4.33597 4.33898
21048 4.35085 4.36037 4.37021 4.38695 4.39197 4.39660
21049 4.40415 4.41939 4.43516 4.43939 4.44524 4.45119
21050 4.45365 4.46324 4.46950 4.48110 4.52784 4.55706
21051 4.58282 4.58802 4.59496 4.60759 4.61422 4.64902
21052 4.65527 4.67103 4.68275 4.70551 4.73552 4.74167
21053 4.76031 4.77605 4.79797 4.79838 4.80425 4.81644
21054 4.82506 4.84389 4.86917 4.87810 4.90269 4.95306
21055 4.96421 4.98217 4.99823 5.00220 5.01472 5.03692
21056 5.05789 5.06410 5.08759 5.16642 5.19613 5.25096
21057 5.36906 5.40830 5.41625 5.46332 5.46645 5.50405
21058 5.50640 5.51321 5.55140 5.59325 5.65926 5.72554
21059 5.74627 5.82262 5.82491 5.83811 5.86555 5.89916
21060 5.92250 5.94777 6.12086 6.14665 6.16669 6.18807
21061 6.20602 6.27493 6.38058 6.43199 6.65013 6.65907
21062 6.68192 6.70880 6.71437 6.85058 6.87261 6.91326
21063 6.91638 6.93447 6.96055 7.00679 7.04155 7.18107
21064 7.24654 7.26185 7.31195 7.34443 7.38262 7.40726
21065 7.74772 22.34327 22.40921 22.46075 22.51914 22.55984
21066 22.57939 22.61378 22.64275 22.66542 22.68564 22.72502
21067 22.75532 22.77407 22.86164 22.97856 23.01780 23.22245
21068 23.49503 44.21969 44.29240 44.49416
21069 --------------------------------------------------------------
21070
21071 Ground-State Mulliken Net Atomic Charges
21072
21073 Atom Charge (a.u.)
21074 ----------------------------------------
21075 1 Br -0.564520
21076 2 Mg 0.772099
21077 3 O -0.380725
21078 4 C -0.064644
21079 5 H 0.162594
21080 6 H 0.107919
21081 7 C -0.061464
21082 8 H 0.125559
21083 9 H 0.147909
21084 10 C -0.191703
21085 11 H 0.118238
21086 12 H 0.146623
21087 13 C -0.192680
21088 14 H 0.124723
21089 15 H 0.110579
21090 16 O -0.409190
21091 17 C -0.050504
21092 18 H 0.169048
21093 19 H 0.101134
21094 20 C -0.080196
21095 21 H 0.168219
21096 22 H 0.110332
21097 23 C -0.200939
21098 24 H 0.109562
21099 25 H 0.122041
21100 26 C -0.143458
21101 27 H 0.121981
21102 28 H 0.113555
21103 29 C -0.663078
21104 30 H 0.136547
21105 31 C -0.024978
21106 32 H 0.133336
21107 33 C 0.152497
21108 34 H 0.160834
21109 35 C 0.106487
21110 36 C -0.302499
21111 37 H 0.105964
21112 38 C -0.076324
21113 39 H 0.112786
21114 40 C -0.149086
21115 41 H 0.111656
21116 42 C -0.090860
21117 43 H 0.109642
21118 44 C -0.262820
21119 45 H 0.162298
21120 46 O -0.384479
21121 47 C -0.196176
21122 48 H 0.114091
21123 49 H 0.125857
21124 50 H 0.126213
21125 ----------------------------------------
21126 Sum of atomic charges = 0.000000
21127
21128 -----------------------------------------------------------------
21129 Cartesian Multipole Moments
21130 -----------------------------------------------------------------
21131 Charge (ESU x 10^10)
21132 0.0000
21133 Dipole Moment (Debye)
21134 X -2.5760 Y 1.6168 Z 5.6118
21135 Tot 6.3829
21136 Quadrupole Moments (Debye-Ang)
21137 XX -145.6040 XY -18.4027 YY -149.7539
21138 XZ -13.4046 YZ -5.3290 ZZ -161.1030
21139 Octopole Moments (Debye-Ang^2)
21140 XXX -54.8166 XXY 10.6448 XYY 11.8468
21141 YYY -82.3215 XXZ 64.8244 XYZ 32.1783
21142 YYZ 27.8128 XZZ 53.0493 YZZ -24.6727
21143 ZZZ 69.1518
21144 Hexadecapole Moments (Debye-Ang^3)
21145 XXXX -9320.7770 XXXY -168.4904 XXYY -1981.4673
21146 XYYY 220.6174 YYYY -2271.9610 XXXZ -592.9588
21147 XXYZ -48.4355 XYYZ -181.5674 YYYZ -32.7039
21148 XXZZ -1959.3751 XYZZ 25.9570 YYZZ -706.7321
21149 XZZZ -597.4266 YZZZ -64.0230 ZZZZ -1816.3819
21150 -----------------------------------------------------------------
21151 Calculating analytic gradient of the SCF energy
21152 Gradient of SCF Energy
21153 1 2 3 4 5 6
21154 1 0.0000400 0.0000244 -0.0000528 0.0000043 0.0000009 -0.0000028
21155 2 0.0000243 -0.0000404 0.0000773 -0.0000221 -0.0000071 -0.0000073
21156 3 -0.0000142 -0.0000473 0.0000812 0.0000120 0.0000007 0.0000011
21157 7 8 9 10 11 12
21158 1 0.0000245 -0.0000074 -0.0000022 0.0000045 0.0000117 -0.0000004
21159 2 -0.0000471 0.0000112 0.0000065 -0.0000056 -0.0000049 -0.0000058
21160 3 -0.0000277 0.0000008 -0.0000061 -0.0000252 0.0000073 -0.0000052
21161 13 14 15 16 17 18
21162 1 -0.0000023 0.0000096 0.0000032 -0.0000137 0.0000163 -0.0000019
21163 2 0.0000175 0.0000006 0.0000000 0.0000264 0.0000092 0.0000041
21164 3 0.0000069 -0.0000039 -0.0000043 0.0000239 0.0000031 0.0000021
21165 19 20 21 22 23 24
21166 1 0.0000005 0.0000138 0.0000090 0.0000047 -0.0000028 0.0000051
21167 2 -0.0000007 -0.0000508 0.0000015 0.0000128 0.0000077 0.0000044
21168 3 0.0000043 -0.0000464 0.0000025 0.0000095 0.0000419 -0.0000014
21169 25 26 27 28 29 30
21170 1 -0.0000030 -0.0000431 -0.0000008 -0.0000047 -0.0000065 0.0000072
21171 2 -0.0000021 0.0000015 -0.0000043 0.0000033 -0.0000455 0.0000401
21172 3 0.0000043 -0.0000353 0.0000113 -0.0000108 0.0000882 -0.0000543
21173 31 32 33 34 35 36
21174 1 -0.0000558 0.0000038 0.0000207 0.0000027 -0.0000085 0.0000296
21175 2 -0.0000990 0.0000082 0.0000215 0.0000544 0.0000156 -0.0000199
21176 3 -0.0000225 0.0000138 -0.0000299 -0.0000031 0.0000237 -0.0000137
21177 37 38 39 40 41 42
21178 1 -0.0000036 -0.0000195 0.0000049 0.0000036 -0.0000038 0.0000116
21179 2 0.0000044 -0.0000010 0.0000041 0.0000215 -0.0000078 -0.0000193
21180 3 0.0000063 -0.0000083 0.0000020 0.0000165 -0.0000004 -0.0000034
21181 43 44 45 46 47 48
21182 1 -0.0000008 0.0000001 -0.0000022 -0.0000177 -0.0000141 0.0000052
21183 2 0.0000049 0.0000023 0.0000032 -0.0000130 0.0000209 0.0000008
21184 3 0.0000004 -0.0000070 -0.0000009 0.0000002 -0.0000033 0.0000026
21185 49 50
21186 1 0.0000031 0.0000055
21187 2 -0.0000026 -0.0000040
21188 3 0.0000014 0.0000066
21189 Max gradient component = 9.897E-05
21190 RMS gradient = 2.299E-05
21191 Gradient time: CPU 1849.98 s wall 118.75 s
21192
21193 Step 46 :
21194 Energy is -3702.2839277078
21195 Maximum Tolerance Converged?
21196 Gradient 8.08703818e-05 5.00000000e-05 false
21197 Displacement 1.26002992e-02 1.20000000e-03 false
21198 Energy change 6.94330538e-07 1.00000000e-06 true
21199
21200
21201 OPTIMIZATION CYCLE: 47
21202
21203 Scaling Magnitude of Eigenvalues
21204 Minimum: -25.00000000 Maximum: 25.00000000
21205 144 Hessian Eigenvalues to form next step
21206 0.00029374 0.00137824 0.00245188 0.00374677 0.00419353
21207 0.00574303 0.00713205 0.00849796 0.00984762 0.01030203
21208 0.01184043 0.01643160 0.01804832 0.01994257 0.02101589
21209 0.02118629 0.02179933 0.02242937 0.02294594 0.02301387
21210 0.02314682 0.02332121 0.02362294 0.02446864 0.02664884
21211 0.02697319 0.02744373 0.03057927 0.03220998 0.03338684
21212 0.03509976 0.03890225 0.04249413 0.04603248 0.04847365
21213 0.04951512 0.05153677 0.05172303 0.05344281 0.05399255
21214 0.05499968 0.05600484 0.05748362 0.05830781 0.05866543
21215 0.05927434 0.06166288 0.06231140 0.06340747 0.06396913
21216 0.06859673 0.06905979 0.06967345 0.07047514 0.07188823
21217 0.08223855 0.08570500 0.08838988 0.08926521 0.08946512
21218 0.09076371 0.09104169 0.09242367 0.09790246 0.09851536
21219 0.10049560 0.10391209 0.10741209 0.10970007 0.11424358
21220 0.11480481 0.11621386 0.12674682 0.13552878 0.15923303
21221 0.15997265 0.16001409 0.16044783 0.16107699 0.16125987
21222 0.16427246 0.17146268 0.17558267 0.18650828 0.20273870
21223 0.20734484 0.21301296 0.22004563 0.22065523 0.23113185
21224 0.23966580 0.25108891 0.26976304 0.27627581 0.27915648
21225 0.28333745 0.28535171 0.28960787 0.29873678 0.31894215
21226 0.32341287 0.32607671 0.32708871 0.32888080 0.33279266
21227 0.34184509 0.34309927 0.34385552 0.34409825 0.34466367
21228 0.34667500 0.34698358 0.34742144 0.34772973 0.34872330
21229 0.34952564 0.34982630 0.35001195 0.35048805 0.35070793
21230 0.35088700 0.35447577 0.35644161 0.35685718 0.35695889
21231 0.35701127 0.35896619 0.36139560 0.36469100 0.37441757
21232 0.37506332 0.37839164 0.39055708 0.40426743 0.41272819
21233 0.44293105 0.45089778 0.45815706 0.46651306 0.48500779
21234 0.50815538 0.52233525 0.53748813 0.61707734
21235
21236 Minimum Search taking a RFO step
21237 Searching for Lambda that minimizes along all modes
21238 Value of Lambda -0.00000120
21239 Norm of Stepsize 0.03585732
21240 RMS of Stepsize 0.00298811
21241
21242 Performing Iterative Coordinate Back-Transformation
21243
21244 Starting from Previous Position
21245
21246 iter: 0 rms: 1.2227695273e-02 maxdev: 3.1505762569e-02
21247 iter: 1 rms: 4.2285603269e-05 maxdev: 1.6826457478e-04
21248 iter: 2 rms: 2.3085012790e-10 maxdev: 9.3037589987e-10 Success!
21249
21250 Finished Iterative Coordinate Back-Transformation
21251 ----------------------------------------------------------------
21252 Standard Nuclear Orientation (Angstroms)
21253 I Atom X Y Z
21254 ----------------------------------------------------------------
21255 1 Br -2.9303724639 -1.2480214895 -2.2970464241
21256 2 Mg -1.6735614267 0.2772595865 -0.8579633848
21257 3 O -3.1826568559 1.1581148588 0.2632012364
21258 4 C -4.1712384511 0.3054581354 0.8773853105
21259 5 H -3.8746001687 -0.7280570891 0.7045704724
21260 6 H -4.1818701482 0.5133461071 1.9508238723
21261 7 C -3.8228027239 2.2998822653 -0.3525072900
21262 8 H -3.3427872039 3.2009438118 0.0264963732
21263 9 H -3.6629778509 2.2360138630 -1.4317661697
21264 10 C -5.4757584941 0.6837041242 0.2076440233
21265 11 H -6.3426549934 0.4334284404 0.8169000056
21266 12 H -5.5541799047 0.1690341400 -0.7513003248
21267 13 C -5.2979550095 2.1872278552 0.0038042378
21268 14 H -5.9344174326 2.5912464060 -0.7812084836
21269 15 H -5.5109579176 2.7267284493 0.9285488051
21270 16 O -0.9906381398 -0.8931974877 0.6715424462
21271 17 C -0.3762229404 -0.3011035039 1.8404108113
21272 18 H -0.0671372156 0.7088581318 1.5732494945
21273 19 H -1.1275016975 -0.2578273244 2.6311624617
21274 20 C -0.4817854845 -2.2263204274 0.4930608872
21275 21 H -0.5878150016 -2.4809060674 -0.5598692986
21276 22 H -1.0905708809 -2.9153859205 1.0864698742
21277 23 C 0.8062951241 -1.2034915183 2.2034513940
21278 24 H 0.5909767848 -1.7706985373 3.1098700948
21279 25 H 1.7122253313 -0.6242486924 2.3680885526
21280 26 C 0.9415982143 -2.1409713220 1.0003895029
21281 27 H 1.5869165249 -1.6963642487 0.2425116169
21282 28 H 1.3451155323 -3.1157634927 1.2693237912
21283 29 C -0.2617067220 1.7773828001 -1.4697884009
21284 30 H -0.3998702020 2.6816057449 -0.8757015314
21285 31 C 1.0404204192 1.1562045957 -1.2930242030
21286 32 H 1.3442022218 0.4614036702 -2.0705457821
21287 33 C 1.8771493199 1.2821975661 -0.2461321908
21288 34 H -0.4844792731 1.9726536000 -2.5205098325
21289 35 C 3.1367979943 0.5549971217 -0.0433870675
21290 36 C 3.7106980792 -0.2571736472 -1.0311506353
21291 37 H 3.2457733202 -0.3359519484 -2.0051827395
21292 38 C 4.8753407051 -0.9616455415 -0.7924799396
21293 39 H 5.2913688213 -1.5809911911 -1.5778157766
21294 40 C 5.5183631687 -0.8742948865 0.4359215121
21295 41 H 6.4324045496 -1.4246294343 0.6179211762
21296 42 C 4.9751337631 -0.0636566185 1.4179970772
21297 43 H 5.4646429348 0.0245137048 2.3804854009
21298 44 C 3.8039427233 0.6404543078 1.1828327961
21299 45 H 3.3852704118 1.2627984722 1.9623107340
21300 46 O 1.5060101109 2.1257126302 0.7963098134
21301 47 C 2.0038129145 3.4406865463 0.6565289878
21302 48 H 1.6481785169 4.0145931389 1.5123857666
21303 49 H 3.0992042705 3.4496110117 0.6473008311
21304 50 H 1.6391229648 3.8999241811 -0.2675201481
21305 ----------------------------------------------------------------
21306 Molecular Point Group C1 NOp = 1
21307 Largest Abelian Subgroup C1 NOp = 1
21308 Nuclear Repulsion Energy = 2657.16896224 hartrees
21309 There are 103 alpha and 103 beta electrons
21310 Applying Cartesian multipole field
21311 Component Value
21312 --------- -----
21313 (2,0,0) 1.00000E-12
21314 (0,2,0) 2.00000E-11
21315 (0,0,2) -3.00000E-11
21316 Nucleus-field energy = 2.1448570629e-10 hartrees
21317 Requested basis set is def2-TZVP
21318 There are 367 shells and 893 basis functions
21319 A cutoff of 1.0D-12 yielded 44301 shell pairs
21320 There are 251895 function pairs ( 315537 Cartesian)
21321 Smallest overlap matrix eigenvalue = 7.15E-06
21322 Guess MOs from SCF MO coefficient file
21323
21324 -----------------------------------------------------------------------
21325 General SCF calculation program by
21326 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
21327 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
21328 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
21329 Bang C. Huynh
21330 -----------------------------------------------------------------------
21331 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
21332 Correlation: 1.0000 wB97X-D
21333 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
21334 Dispersion: Grimme D
21335 A restricted SCF calculation will be
21336 performed using DIIS
21337 SCF converges when DIIS error is below 1.0e-08
21338 ---------------------------------------
21339 Cycle Energy DIIS error
21340 ---------------------------------------
21341 1 -3702.2838108902 3.62e-05
21342 2 -3702.2839232835 4.81e-06
21343 3 -3702.2839281552 1.19e-06
21344 4 -3702.2839283304 9.75e-07
21345 5 -3702.2839284106 1.72e-07
21346 6 -3702.2839284135 7.09e-08
21347 7 -3702.2839284141 1.81e-08
21348 8 -3702.2839284144 6.23e-09 Convergence criterion met
21349 ---------------------------------------
21350 SCF time: CPU 5278.63s wall 341.00s
21351 SCF energy = -3702.28392841
21352 Total energy = -3702.28392841
21353
21354 --------------------------------------------------------------
21355
21356 Orbital Energies (a.u.)
21357 --------------------------------------------------------------
21358
21359 Alpha MOs
21360 -- Occupied --
21361 -483.04446 -62.59379 -56.38284 -56.38233 -56.38226 -46.92076
21362 -19.30421 -19.29956 -19.25058 -10.35742 -10.35439 -10.34636
21363 -10.34380 -10.31647 -10.30796 -10.30240 -10.30211 -10.29243
21364 -10.29055 -10.28893 -10.27780 -10.27763 -10.27441 -10.27296
21365 -10.27244 -10.27156 -10.22707 -8.73502 -6.55021 -6.54852
21366 -6.54831 -3.18078 -2.65513 -2.65462 -2.65444 -2.65306
21367 -2.65306 -1.91296 -1.91213 -1.90931 -1.18321 -1.17766
21368 -1.13910 -0.95245 -0.91524 -0.90127 -0.87991 -0.87056
21369 -0.85982 -0.83819 -0.83258 -0.78644 -0.78262 -0.73232
21370 -0.71893 -0.71759 -0.71209 -0.70459 -0.69386 -0.67536
21371 -0.63273 -0.62411 -0.62335 -0.61934 -0.60941 -0.60794
21372 -0.55782 -0.55681 -0.55592 -0.55011 -0.54416 -0.54128
21373 -0.52543 -0.52253 -0.52101 -0.51537 -0.51014 -0.50448
21374 -0.49101 -0.48069 -0.46706 -0.46067 -0.45810 -0.45495
21375 -0.45133 -0.44974 -0.44277 -0.43978 -0.43856 -0.42463
21376 -0.42106 -0.41722 -0.40260 -0.39220 -0.38844 -0.37336
21377 -0.35314 -0.34804 -0.32953 -0.32346 -0.32234 -0.32027
21378 -0.23863
21379 -- Virtual --
21380 0.04493 0.06641 0.07706 0.09963 0.10285 0.11620
21381 0.11716 0.12541 0.13113 0.13372 0.13636 0.14301
21382 0.14765 0.14991 0.15493 0.15662 0.15908 0.16117
21383 0.17050 0.17180 0.17689 0.18082 0.18351 0.18819
21384 0.19018 0.19502 0.19667 0.20000 0.20407 0.20546
21385 0.20958 0.21512 0.21866 0.22144 0.22893 0.23301
21386 0.23571 0.23948 0.24516 0.24931 0.25243 0.26142
21387 0.26210 0.26437 0.27053 0.27195 0.27421 0.28161
21388 0.28458 0.28901 0.29058 0.29403 0.29744 0.30027
21389 0.30889 0.31180 0.31428 0.32105 0.32707 0.32830
21390 0.33362 0.33917 0.34388 0.34496 0.35061 0.35777
21391 0.35955 0.36825 0.37262 0.37534 0.37927 0.38179
21392 0.39262 0.39592 0.40283 0.40410 0.40526 0.41182
21393 0.41685 0.42074 0.42531 0.42998 0.43221 0.43792
21394 0.44184 0.44628 0.45181 0.45673 0.45908 0.46055
21395 0.46330 0.46489 0.46839 0.47003 0.47588 0.47946
21396 0.48012 0.48421 0.48640 0.48968 0.49178 0.49410
21397 0.49534 0.50090 0.50286 0.50449 0.50976 0.51153
21398 0.51433 0.51686 0.51922 0.52008 0.52470 0.52773
21399 0.53020 0.53359 0.53599 0.53774 0.54545 0.54686
21400 0.55055 0.55155 0.55568 0.55956 0.56451 0.56714
21401 0.57314 0.57789 0.57942 0.58272 0.58447 0.58670
21402 0.59713 0.60034 0.60100 0.60776 0.61103 0.61682
21403 0.62800 0.63192 0.63777 0.64253 0.64587 0.65191
21404 0.66374 0.66568 0.67252 0.68318 0.68387 0.68861
21405 0.69790 0.70100 0.71024 0.71606 0.72691 0.73064
21406 0.73697 0.74327 0.75014 0.75802 0.76031 0.76310
21407 0.77533 0.77951 0.78192 0.78571 0.79599 0.79934
21408 0.80290 0.80711 0.81081 0.82022 0.83250 0.84454
21409 0.84728 0.84910 0.85685 0.86569 0.86841 0.87490
21410 0.88006 0.88455 0.88521 0.89058 0.90063 0.91077
21411 0.91188 0.91603 0.92070 0.92651 0.93823 0.93956
21412 0.95046 0.95302 0.95852 0.95938 0.96670 0.97155
21413 0.97696 0.98370 0.98592 0.98776 0.99661 1.00001
21414 1.00659 1.01319 1.01864 1.02462 1.03914 1.05031
21415 1.06088 1.06255 1.06419 1.07623 1.07800 1.08648
21416 1.09517 1.09874 1.11039 1.11985 1.12222 1.12994
21417 1.13438 1.14161 1.14489 1.15132 1.16013 1.16657
21418 1.17183 1.17532 1.17860 1.18624 1.19352 1.20455
21419 1.21040 1.21779 1.22389 1.22894 1.23263 1.23956
21420 1.24971 1.25407 1.25898 1.26307 1.27319 1.28429
21421 1.28992 1.29697 1.30133 1.30645 1.30833 1.31835
21422 1.32276 1.33588 1.34056 1.34849 1.35447 1.36274
21423 1.37029 1.38107 1.38448 1.38829 1.39525 1.40443
21424 1.41722 1.42478 1.42720 1.45984 1.46802 1.48315
21425 1.49439 1.50608 1.52412 1.53117 1.53906 1.54281
21426 1.55566 1.56096 1.56235 1.57252 1.57700 1.57946
21427 1.58745 1.59900 1.60095 1.61006 1.61310 1.61970
21428 1.62202 1.62905 1.63034 1.63732 1.63956 1.64515
21429 1.64933 1.65913 1.66133 1.66527 1.67211 1.67466
21430 1.67676 1.68349 1.68767 1.69204 1.69576 1.70270
21431 1.70651 1.70986 1.71212 1.71812 1.72289 1.73422
21432 1.74042 1.74570 1.74981 1.75135 1.76298 1.76453
21433 1.77171 1.77554 1.78086 1.79247 1.79554 1.79840
21434 1.80512 1.80969 1.81463 1.81776 1.82206 1.82769
21435 1.83326 1.83628 1.84723 1.85006 1.85257 1.85747
21436 1.87097 1.87261 1.87993 1.88678 1.89135 1.89437
21437 1.90834 1.91399 1.92064 1.92682 1.92995 1.93301
21438 1.93723 1.94606 1.95451 1.96045 1.96537 1.97339
21439 1.98506 1.98937 1.99064 2.01241 2.02575 2.03088
21440 2.04400 2.04758 2.05319 2.06374 2.07483 2.07873
21441 2.08619 2.09484 2.10528 2.10934 2.11152 2.12769
21442 2.13391 2.14117 2.14512 2.15572 2.15971 2.16616
21443 2.16858 2.17878 2.18696 2.19296 2.20068 2.21273
21444 2.21950 2.22956 2.24285 2.24661 2.25702 2.25976
21445 2.26206 2.26919 2.27488 2.28764 2.28973 2.30819
21446 2.31547 2.32068 2.32218 2.33255 2.34981 2.35360
21447 2.36101 2.38112 2.39394 2.39786 2.40907 2.41609
21448 2.42363 2.42880 2.43535 2.44734 2.45343 2.46707
21449 2.46837 2.47378 2.48559 2.49054 2.49385 2.50384
21450 2.51047 2.51466 2.52589 2.53224 2.53662 2.54731
21451 2.54928 2.55742 2.57216 2.57394 2.58120 2.59918
21452 2.60482 2.60831 2.61448 2.61999 2.62297 2.63764
21453 2.63890 2.64366 2.65536 2.65856 2.66190 2.66521
21454 2.67765 2.68497 2.68603 2.69492 2.69559 2.70028
21455 2.70580 2.71540 2.71983 2.72693 2.73173 2.73938
21456 2.74456 2.74664 2.75394 2.75555 2.76708 2.77052
21457 2.77669 2.78162 2.78742 2.79320 2.80173 2.80232
21458 2.81079 2.81272 2.81960 2.82165 2.82647 2.83828
21459 2.84572 2.84880 2.85157 2.85669 2.85856 2.86892
21460 2.87676 2.88054 2.88249 2.89329 2.90204 2.90312
21461 2.91023 2.91968 2.92750 2.93588 2.94911 2.95009
21462 2.95495 2.96165 2.96821 2.97519 2.98113 2.99023
21463 2.99751 3.00086 3.00526 3.03049 3.03597 3.03875
21464 3.04732 3.05617 3.06236 3.08360 3.09372 3.10537
21465 3.11324 3.12827 3.13116 3.13364 3.14142 3.14423
21466 3.16107 3.16657 3.17108 3.17330 3.19078 3.19692
21467 3.20249 3.20973 3.21578 3.22194 3.22548 3.23107
21468 3.23417 3.24214 3.24690 3.25240 3.26108 3.27168
21469 3.27529 3.28346 3.29239 3.29681 3.30075 3.30143
21470 3.30937 3.31921 3.32379 3.32527 3.33230 3.33772
21471 3.33997 3.34335 3.34715 3.35580 3.35617 3.36473
21472 3.36817 3.37701 3.38501 3.39266 3.39873 3.40642
21473 3.41174 3.42307 3.42465 3.42834 3.43057 3.43579
21474 3.43930 3.44423 3.44796 3.46247 3.46757 3.47435
21475 3.48153 3.48491 3.49954 3.50679 3.51322 3.52089
21476 3.52156 3.52586 3.53141 3.53614 3.53851 3.55457
21477 3.55876 3.56297 3.57391 3.58350 3.59265 3.59323
21478 3.60154 3.60717 3.62091 3.62357 3.63534 3.63835
21479 3.64342 3.64702 3.65682 3.66102 3.67170 3.67862
21480 3.69162 3.69529 3.70173 3.70215 3.70696 3.72514
21481 3.72716 3.74990 3.75381 3.76287 3.78233 3.78472
21482 3.79011 3.79482 3.81606 3.81758 3.83144 3.83926
21483 3.84718 3.86072 3.86736 3.87032 3.88944 3.89643
21484 3.90427 3.91855 3.92322 3.93426 3.95693 3.98180
21485 3.99964 4.01931 4.02286 4.03662 4.05371 4.05597
21486 4.06631 4.07938 4.08373 4.08798 4.09098 4.11325
21487 4.12583 4.13108 4.14757 4.16201 4.17250 4.17688
21488 4.18849 4.19528 4.22076 4.24069 4.24100 4.24877
21489 4.25934 4.26180 4.27879 4.28229 4.29169 4.30516
21490 4.31046 4.31203 4.31646 4.33326 4.33599 4.33893
21491 4.35092 4.36035 4.37039 4.38676 4.39191 4.39654
21492 4.40422 4.41951 4.43504 4.43933 4.44529 4.45121
21493 4.45365 4.46338 4.46983 4.48120 4.52775 4.55690
21494 4.58286 4.58808 4.59485 4.60752 4.61429 4.64900
21495 4.65532 4.67124 4.68296 4.70536 4.73542 4.74157
21496 4.76017 4.77618 4.79770 4.79839 4.80445 4.81643
21497 4.82510 4.84390 4.86915 4.87815 4.90261 4.95317
21498 4.96454 4.98222 4.99814 5.00198 5.01463 5.03711
21499 5.05786 5.06452 5.08736 5.16641 5.19604 5.25087
21500 5.36900 5.40828 5.41636 5.46314 5.46636 5.50417
21501 5.50635 5.51308 5.55145 5.59312 5.65914 5.72596
21502 5.74624 5.82252 5.82485 5.83810 5.86565 5.89922
21503 5.92255 5.94789 6.12059 6.14651 6.16675 6.18778
21504 6.20576 6.27503 6.38078 6.43211 6.65013 6.65925
21505 6.68189 6.70904 6.71439 6.85047 6.87247 6.91331
21506 6.91633 6.93434 6.96055 7.00717 7.04171 7.18100
21507 7.24654 7.26163 7.31270 7.34468 7.38242 7.40728
21508 7.74775 22.34342 22.40906 22.46058 22.51913 22.55958
21509 22.57941 22.61378 22.64286 22.66560 22.68559 22.72523
21510 22.75535 22.77420 22.86168 22.97858 23.01791 23.22263
21511 23.49497 44.21976 44.29255 44.49434
21512 --------------------------------------------------------------
21513
21514 Ground-State Mulliken Net Atomic Charges
21515
21516 Atom Charge (a.u.)
21517 ----------------------------------------
21518 1 Br -0.564617
21519 2 Mg 0.772597
21520 3 O -0.380774
21521 4 C -0.064908
21522 5 H 0.162807
21523 6 H 0.107895
21524 7 C -0.061717
21525 8 H 0.125583
21526 9 H 0.147880
21527 10 C -0.191575
21528 11 H 0.118269
21529 12 H 0.146582
21530 13 C -0.192660
21531 14 H 0.124733
21532 15 H 0.110538
21533 16 O -0.409034
21534 17 C -0.050848
21535 18 H 0.169092
21536 19 H 0.101158
21537 20 C -0.080408
21538 21 H 0.168055
21539 22 H 0.110462
21540 23 C -0.200702
21541 24 H 0.109533
21542 25 H 0.122120
21543 26 C -0.143172
21544 27 H 0.121715
21545 28 H 0.113579
21546 29 C -0.662249
21547 30 H 0.136396
21548 31 C -0.025629
21549 32 H 0.132982
21550 33 C 0.152489
21551 34 H 0.160838
21552 35 C 0.107380
21553 36 C -0.302811
21554 37 H 0.106035
21555 38 C -0.075992
21556 39 H 0.112792
21557 40 C -0.149404
21558 41 H 0.111665
21559 42 C -0.090334
21560 43 H 0.109669
21561 44 C -0.263902
21562 45 H 0.162367
21563 46 O -0.384376
21564 47 C -0.196264
21565 48 H 0.114070
21566 49 H 0.125855
21567 50 H 0.126240
21568 ----------------------------------------
21569 Sum of atomic charges = 0.000000
21570
21571 -----------------------------------------------------------------
21572 Cartesian Multipole Moments
21573 -----------------------------------------------------------------
21574 Charge (ESU x 10^10)
21575 0.0000
21576 Dipole Moment (Debye)
21577 X -2.5443 Y 1.6205 Z 5.6225
21578 Tot 6.3806
21579 Quadrupole Moments (Debye-Ang)
21580 XX -145.7774 XY -18.4679 YY -149.7073
21581 XZ -13.5106 YZ -5.3110 ZZ -161.1397
21582 Octopole Moments (Debye-Ang^2)
21583 XXX -53.1800 XXY 10.8529 XYY 12.0138
21584 YYY -82.0984 XXZ 65.3053 XYZ 32.1598
21585 YYZ 27.8829 XZZ 53.4283 YZZ -24.6281
21586 ZZZ 69.4047
21587 Hexadecapole Moments (Debye-Ang^3)
21588 XXXX -9313.9641 XXXY -170.2927 XXYY -1980.5305
21589 XYYY 219.1539 YYYY -2274.4880 XXXZ -596.5791
21590 XXYZ -48.9121 XYYZ -182.2812 YYYZ -33.1249
21591 XXZZ -1958.2321 XYZZ 25.5396 YYZZ -707.6458
21592 XZZZ -598.8206 YZZZ -64.1675 ZZZZ -1817.0677
21593 -----------------------------------------------------------------
21594 Calculating analytic gradient of the SCF energy
21595 Gradient of SCF Energy
21596 1 2 3 4 5 6
21597 1 0.0000183 0.0000809 0.0000519 -0.0000097 -0.0000023 0.0000052
21598 2 0.0000017 -0.0000156 0.0000515 -0.0000622 -0.0000019 0.0000033
21599 3 -0.0000402 0.0000507 0.0000735 0.0000079 -0.0000085 -0.0000088
21600 7 8 9 10 11 12
21601 1 -0.0000486 -0.0000001 0.0000037 -0.0000058 0.0000008 -0.0000088
21602 2 0.0000359 -0.0000081 -0.0000031 0.0000269 -0.0000042 0.0000017
21603 3 -0.0000484 0.0000035 0.0000021 -0.0000120 -0.0000012 0.0000053
21604 13 14 15 16 17 18
21605 1 0.0000057 0.0000006 0.0000050 -0.0000892 0.0000129 -0.0000043
21606 2 -0.0000351 0.0000054 0.0000006 0.0000873 0.0000259 0.0000039
21607 3 -0.0000037 0.0000015 0.0000023 -0.0000428 0.0000316 -0.0000100
21608 19 20 21 22 23 24
21609 1 -0.0000054 0.0000584 0.0000124 -0.0000072 0.0000345 -0.0000039
21610 2 -0.0000134 -0.0000801 0.0000119 0.0000158 -0.0000385 0.0000119
21611 3 -0.0000128 0.0000031 0.0000065 -0.0000058 -0.0000218 0.0000080
21612 25 26 27 28 29 30
21613 1 0.0000027 -0.0000699 0.0000071 0.0000207 -0.0000151 0.0000192
21614 2 -0.0000101 0.0000027 0.0000080 0.0000026 -0.0000504 0.0000276
21615 3 -0.0000053 0.0000424 -0.0000070 -0.0000169 0.0000319 -0.0000489
21616 31 32 33 34 35 36
21617 1 -0.0000517 -0.0000044 -0.0000268 -0.0000131 0.0000030 0.0000231
21618 2 -0.0000712 -0.0000019 0.0000265 0.0000536 0.0000172 -0.0000230
21619 3 -0.0000092 0.0000153 0.0000152 0.0000025 0.0000179 -0.0000073
21620 37 38 39 40 41 42
21621 1 -0.0000014 -0.0000224 0.0000039 0.0000003 0.0000008 0.0000149
21622 2 -0.0000012 0.0000035 0.0000017 0.0000159 -0.0000021 -0.0000171
21623 3 0.0000045 -0.0000136 0.0000019 0.0000237 -0.0000030 -0.0000029
21624 43 44 45 46 47 48
21625 1 -0.0000021 -0.0000003 -0.0000072 0.0000195 -0.0000171 0.0000003
21626 2 0.0000016 0.0000052 -0.0000041 -0.0000101 0.0000094 -0.0000023
21627 3 0.0000008 -0.0000124 0.0000029 -0.0000331 0.0000054 0.0000004
21628 49 50
21629 1 0.0000024 0.0000083
21630 2 -0.0000004 -0.0000028
21631 3 0.0000041 0.0000105
21632 Max gradient component = 8.917E-05
21633 RMS gradient = 2.614E-05
21634 Gradient time: CPU 1848.72 s wall 118.58 s
21635
21636 Step 47 :
21637 Energy is -3702.2839284144
21638 Maximum Tolerance Converged?
21639 Gradient 7.66954856e-05 5.00000000e-05 false
21640 Displacement 1.44979629e-02 1.20000000e-03 false
21641 Energy change 7.06588708e-07 1.00000000e-06 true
21642
21643
21644 OPTIMIZATION CYCLE: 48
21645
21646 Scaling Magnitude of Eigenvalues
21647 Minimum: -25.00000000 Maximum: 25.00000000
21648 144 Hessian Eigenvalues to form next step
21649 0.00026685 0.00141288 0.00254566 0.00374626 0.00444798
21650 0.00544095 0.00712743 0.00833360 0.00985010 0.01050684
21651 0.01112015 0.01615818 0.01791726 0.01997940 0.02089692
21652 0.02117732 0.02174019 0.02243028 0.02295147 0.02300190
21653 0.02313005 0.02322318 0.02363643 0.02437436 0.02649893
21654 0.02684432 0.02749516 0.03051212 0.03220399 0.03351804
21655 0.03510466 0.03884596 0.04174004 0.04419981 0.04817584
21656 0.04909360 0.05160374 0.05222604 0.05351390 0.05406538
21657 0.05500685 0.05579218 0.05731182 0.05811462 0.05893118
21658 0.05921371 0.06136071 0.06208999 0.06287784 0.06397052
21659 0.06847266 0.06877592 0.06960552 0.07050247 0.07186933
21660 0.07977327 0.08542417 0.08838365 0.08925329 0.09001887
21661 0.09077045 0.09113184 0.09296164 0.09713006 0.09852000
21662 0.10101554 0.10424039 0.10864108 0.10968917 0.11430316
21663 0.11490631 0.11684675 0.12741077 0.13416405 0.15924032
21664 0.15994154 0.16001216 0.16052790 0.16097479 0.16165436
21665 0.16446733 0.17131043 0.17559549 0.18659532 0.20232069
21666 0.20691746 0.21408616 0.22004716 0.22070638 0.23211804
21667 0.24002106 0.25095153 0.27286939 0.27630353 0.28033392
21668 0.28265798 0.28562737 0.29009227 0.29872044 0.32300093
21669 0.32376551 0.32598685 0.32708943 0.32879895 0.33360131
21670 0.34182083 0.34311697 0.34399949 0.34415081 0.34468690
21671 0.34665552 0.34700937 0.34765728 0.34789766 0.34876509
21672 0.34955087 0.34985531 0.35001211 0.35066997 0.35077464
21673 0.35103260 0.35554529 0.35685356 0.35685730 0.35701050
21674 0.35778136 0.35950744 0.36370036 0.36469708 0.37441828
21675 0.37485077 0.37851251 0.39122615 0.40430686 0.41274838
21676 0.44304734 0.45051711 0.45811973 0.46610820 0.48459622
21677 0.50822965 0.52208657 0.53771668 0.61708664
21678
21679 Minimum Search taking a RFO step
21680 Searching for Lambda that minimizes along all modes
21681 Value of Lambda -0.00000080
21682 Norm of Stepsize 0.02161356
21683 RMS of Stepsize 0.00180113
21684
21685 Performing Iterative Coordinate Back-Transformation
21686
21687 Starting from Previous Position
21688
21689 iter: 0 rms: 6.6242841675e-03 maxdev: 1.6230403656e-02
21690 iter: 1 rms: 1.3797501003e-05 maxdev: 3.7126143644e-05
21691 iter: 2 rms: 2.4134041758e-11 maxdev: 5.7322980393e-11 Success!
21692
21693 Finished Iterative Coordinate Back-Transformation
21694 ----------------------------------------------------------------
21695 Standard Nuclear Orientation (Angstroms)
21696 I Atom X Y Z
21697 ----------------------------------------------------------------
21698 1 Br -2.9381556294 -1.2482306159 -2.2952450605
21699 2 Mg -1.6741225497 0.2756076963 -0.8605440157
21700 3 O -3.1796272659 1.1584031575 0.2635768317
21701 4 C -4.1681416602 0.3072173064 0.8798541490
21702 5 H -3.8732782413 -0.7266950900 0.7065181713
21703 6 H -4.1764232539 0.5152740788 1.9532898336
21704 7 C -3.8193718011 2.3016074281 -0.3499500037
21705 8 H -3.3374363828 3.2016869577 0.0289427175
21706 9 H -3.6615352778 2.2383371734 -1.4295275082
21707 10 C -5.4733214249 0.6872237646 0.2124764329
21708 11 H -6.3395767425 0.4377827602 0.8229859334
21709 12 H -5.5537311711 0.1729383565 -0.7465288779
21710 13 C -5.2940469570 2.1906030022 0.0089010427
21711 14 H -5.9314281732 2.5957269186 -0.7748028590
21712 15 H -5.5047870240 2.7299717102 0.9342480820
21713 16 O -0.9900188673 -0.8955548922 0.6678295043
21714 17 C -0.3764181774 -0.3046491865 1.8376824574
21715 18 H -0.0672807936 0.7056333640 1.5718433318
21716 19 H -1.1281284311 -0.2623194803 2.6280815078
21717 20 C -0.4814192423 -2.2286038516 0.4886019896
21718 21 H -0.5870186478 -2.4824763819 -0.5645581511
21719 22 H -1.0906263780 -2.9180542880 1.0811373063
21720 23 C 0.8059356411 -1.2073833354 2.2004594898
21721 24 H 0.5901241078 -1.7753956506 3.1062612012
21722 25 H 1.7118024469 -0.6283130010 2.3660574791
21723 26 C 0.9417811865 -2.1438206261 0.9966770265
21724 27 H 1.5874555543 -1.6986427574 0.2394287761
21725 28 H 1.3450820084 -3.1188666966 1.2650179587
21726 29 C -0.2614072495 1.7734761232 -1.4763183884
21727 30 H -0.4012776521 2.6788041954 -0.8842861153
21728 31 C 1.0409526789 1.1538138888 -1.2964140802
21729 32 H 1.3467776185 0.4583451810 -2.0725527375
21730 33 C 1.8755400415 1.2815724381 -0.2480221645
21731 34 H -0.4831313385 1.9657876714 -2.5277475764
21732 35 C 3.1355522141 0.5558539603 -0.0424041277
21733 36 C 3.7121438955 -0.2563656994 -1.0285273899
21734 37 H 3.2491310007 -0.3362988131 -2.0033814107
21735 38 C 4.8771152927 -0.9594322049 -0.7872277104
21736 39 H 5.2951915020 -1.5789293119 -1.5713590978
21737 40 C 5.5177685442 -0.8705585595 0.4422780080
21738 41 H 6.4321209206 -1.4196832058 0.6263497548
21739 42 C 4.9718711609 -0.0597617320 1.4227760976
21740 43 H 5.4595308437 0.0295703313 2.3860975322
21741 44 C 3.8003623327 0.6428995289 1.1849872398
21742 45 H 3.3796160137 1.2653460692 1.9632675676
21743 46 O 1.5016551030 2.1256707416 0.7929304667
21744 47 C 1.9985908727 3.4409472850 0.6530946074
21745 48 H 1.6409343389 4.0151796547 1.5078919832
21746 49 H 3.0939821801 3.4508197138 0.6457831842
21747 50 H 1.6351389518 3.8992198004 -0.2719306527
21748 ----------------------------------------------------------------
21749 Molecular Point Group C1 NOp = 1
21750 Largest Abelian Subgroup C1 NOp = 1
21751 Nuclear Repulsion Energy = 2657.25871093 hartrees
21752 There are 103 alpha and 103 beta electrons
21753 Applying Cartesian multipole field
21754 Component Value
21755 --------- -----
21756 (2,0,0) 1.00000E-12
21757 (0,2,0) 2.00000E-11
21758 (0,0,2) -3.00000E-11
21759 Nucleus-field energy = 2.6945204697e-10 hartrees
21760 Requested basis set is def2-TZVP
21761 There are 367 shells and 893 basis functions
21762 A cutoff of 1.0D-12 yielded 44309 shell pairs
21763 There are 251937 function pairs ( 315594 Cartesian)
21764 Smallest overlap matrix eigenvalue = 7.15E-06
21765 Guess MOs from SCF MO coefficient file
21766
21767 -----------------------------------------------------------------------
21768 General SCF calculation program by
21769 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
21770 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
21771 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
21772 Bang C. Huynh
21773 -----------------------------------------------------------------------
21774 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
21775 Correlation: 1.0000 wB97X-D
21776 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
21777 Dispersion: Grimme D
21778 A restricted SCF calculation will be
21779 performed using DIIS
21780 SCF converges when DIIS error is below 1.0e-08
21781 ---------------------------------------
21782 Cycle Energy DIIS error
21783 ---------------------------------------
21784 1 -3702.2838999810 1.92e-05
21785 2 -3702.2839277819 2.37e-06
21786 3 -3702.2839289320 6.60e-07
21787 4 -3702.2839289777 5.52e-07
21788 5 -3702.2839290010 9.54e-08
21789 6 -3702.2839290021 3.09e-08
21790 7 -3702.2839290022 1.11e-08
21791 8 -3702.2839290024 3.14e-09 Convergence criterion met
21792 ---------------------------------------
21793 SCF time: CPU 5146.50s wall 331.00s
21794 SCF energy = -3702.28392900
21795 Total energy = -3702.28392900
21796
21797 --------------------------------------------------------------
21798
21799 Orbital Energies (a.u.)
21800 --------------------------------------------------------------
21801
21802 Alpha MOs
21803 -- Occupied --
21804 -483.04441 -62.59374 -56.38279 -56.38229 -56.38222 -46.92078
21805 -19.30420 -19.29958 -19.25061 -10.35741 -10.35435 -10.34641
21806 -10.34383 -10.31650 -10.30795 -10.30235 -10.30211 -10.29246
21807 -10.29059 -10.28895 -10.27782 -10.27766 -10.27443 -10.27298
21808 -10.27247 -10.27158 -10.22710 -8.73497 -6.55016 -6.54847
21809 -6.54826 -3.18079 -2.65509 -2.65457 -2.65440 -2.65302
21810 -2.65301 -1.91298 -1.91215 -1.90932 -1.18320 -1.17770
21811 -1.13914 -0.95248 -0.91521 -0.90130 -0.87993 -0.87055
21812 -0.85985 -0.83821 -0.83260 -0.78647 -0.78258 -0.73235
21813 -0.71890 -0.71758 -0.71213 -0.70462 -0.69389 -0.67539
21814 -0.63273 -0.62411 -0.62338 -0.61935 -0.60943 -0.60796
21815 -0.55786 -0.55682 -0.55595 -0.55014 -0.54412 -0.54131
21816 -0.52547 -0.52255 -0.52099 -0.51540 -0.51016 -0.50451
21817 -0.49103 -0.48069 -0.46707 -0.46067 -0.45812 -0.45497
21818 -0.45131 -0.44976 -0.44281 -0.43978 -0.43857 -0.42466
21819 -0.42110 -0.41724 -0.40264 -0.39221 -0.38846 -0.37336
21820 -0.35310 -0.34807 -0.32954 -0.32348 -0.32230 -0.32024
21821 -0.23863
21822 -- Virtual --
21823 0.04492 0.06639 0.07707 0.09958 0.10284 0.11615
21824 0.11716 0.12537 0.13110 0.13370 0.13638 0.14302
21825 0.14766 0.14987 0.15491 0.15661 0.15906 0.16117
21826 0.17046 0.17179 0.17689 0.18082 0.18350 0.18820
21827 0.19013 0.19505 0.19668 0.20000 0.20407 0.20544
21828 0.20962 0.21514 0.21867 0.22146 0.22891 0.23301
21829 0.23574 0.23944 0.24513 0.24938 0.25239 0.26143
21830 0.26213 0.26437 0.27053 0.27193 0.27414 0.28160
21831 0.28461 0.28900 0.29057 0.29407 0.29743 0.30026
21832 0.30888 0.31182 0.31423 0.32110 0.32699 0.32824
21833 0.33356 0.33917 0.34375 0.34496 0.35062 0.35784
21834 0.35951 0.36817 0.37268 0.37533 0.37923 0.38175
21835 0.39271 0.39578 0.40284 0.40412 0.40529 0.41188
21836 0.41687 0.42078 0.42524 0.43002 0.43228 0.43776
21837 0.44188 0.44631 0.45177 0.45673 0.45901 0.46052
21838 0.46335 0.46491 0.46841 0.47002 0.47591 0.47943
21839 0.48010 0.48421 0.48636 0.48972 0.49176 0.49417
21840 0.49527 0.50090 0.50287 0.50446 0.50968 0.51161
21841 0.51428 0.51680 0.51917 0.52010 0.52474 0.52772
21842 0.53025 0.53361 0.53597 0.53772 0.54543 0.54688
21843 0.55056 0.55159 0.55561 0.55958 0.56452 0.56720
21844 0.57311 0.57790 0.57951 0.58277 0.58448 0.58678
21845 0.59715 0.60032 0.60101 0.60773 0.61096 0.61682
21846 0.62802 0.63199 0.63773 0.64238 0.64571 0.65188
21847 0.66377 0.66564 0.67240 0.68333 0.68394 0.68868
21848 0.69746 0.70111 0.71009 0.71580 0.72673 0.73075
21849 0.73685 0.74319 0.75010 0.75800 0.76034 0.76303
21850 0.77536 0.77958 0.78193 0.78571 0.79603 0.79934
21851 0.80280 0.80725 0.81079 0.82029 0.83246 0.84445
21852 0.84719 0.84908 0.85683 0.86564 0.86833 0.87490
21853 0.87996 0.88467 0.88512 0.89043 0.90067 0.91068
21854 0.91191 0.91623 0.92063 0.92651 0.93807 0.93963
21855 0.95047 0.95307 0.95869 0.95945 0.96678 0.97166
21856 0.97690 0.98377 0.98595 0.98780 0.99660 1.00009
21857 1.00665 1.01313 1.01868 1.02444 1.03911 1.05027
21858 1.06112 1.06272 1.06423 1.07617 1.07803 1.08650
21859 1.09524 1.09866 1.11043 1.11988 1.12215 1.12998
21860 1.13440 1.14160 1.14483 1.15122 1.16008 1.16660
21861 1.17182 1.17526 1.17866 1.18633 1.19356 1.20452
21862 1.21064 1.21791 1.22379 1.22900 1.23260 1.23945
21863 1.24968 1.25416 1.25902 1.26323 1.27308 1.28433
21864 1.28998 1.29696 1.30120 1.30667 1.30838 1.31825
21865 1.32279 1.33579 1.34045 1.34857 1.35451 1.36264
21866 1.37028 1.38112 1.38434 1.38834 1.39527 1.40447
21867 1.41734 1.42469 1.42719 1.45979 1.46812 1.48307
21868 1.49440 1.50607 1.52409 1.53119 1.53906 1.54273
21869 1.55574 1.56096 1.56229 1.57250 1.57703 1.57943
21870 1.58753 1.59898 1.60095 1.61001 1.61313 1.61968
21871 1.62209 1.62910 1.63038 1.63733 1.63956 1.64528
21872 1.64935 1.65914 1.66132 1.66534 1.67209 1.67461
21873 1.67681 1.68338 1.68765 1.69211 1.69578 1.70262
21874 1.70662 1.71006 1.71205 1.71815 1.72280 1.73431
21875 1.74042 1.74558 1.74986 1.75138 1.76297 1.76455
21876 1.77175 1.77572 1.78087 1.79249 1.79554 1.79839
21877 1.80506 1.80970 1.81457 1.81791 1.82202 1.82773
21878 1.83305 1.83622 1.84711 1.85005 1.85247 1.85752
21879 1.87094 1.87264 1.87987 1.88677 1.89135 1.89446
21880 1.90838 1.91375 1.92052 1.92683 1.92988 1.93299
21881 1.93711 1.94607 1.95449 1.96028 1.96525 1.97344
21882 1.98507 1.98927 1.99060 2.01243 2.02575 2.03079
21883 2.04398 2.04745 2.05326 2.06379 2.07475 2.07871
21884 2.08613 2.09479 2.10537 2.10933 2.11149 2.12761
21885 2.13389 2.14125 2.14506 2.15571 2.15957 2.16615
21886 2.16862 2.17888 2.18706 2.19297 2.20075 2.21270
21887 2.21951 2.22963 2.24280 2.24667 2.25708 2.25972
21888 2.26208 2.26918 2.27493 2.28762 2.28974 2.30826
21889 2.31553 2.32075 2.32213 2.33264 2.34982 2.35356
21890 2.36097 2.38093 2.39387 2.39791 2.40909 2.41617
21891 2.42385 2.42876 2.43542 2.44743 2.45342 2.46715
21892 2.46833 2.47384 2.48569 2.49066 2.49398 2.50384
21893 2.51051 2.51471 2.52590 2.53225 2.53659 2.54730
21894 2.54911 2.55739 2.57220 2.57395 2.58118 2.59916
21895 2.60490 2.60840 2.61457 2.62002 2.62300 2.63763
21896 2.63902 2.64369 2.65537 2.65867 2.66192 2.66516
21897 2.67768 2.68498 2.68608 2.69494 2.69560 2.70022
21898 2.70585 2.71542 2.71971 2.72691 2.73171 2.73943
21899 2.74457 2.74664 2.75391 2.75560 2.76707 2.77032
21900 2.77664 2.78164 2.78733 2.79313 2.80165 2.80235
21901 2.81078 2.81272 2.81965 2.82163 2.82642 2.83834
21902 2.84562 2.84875 2.85163 2.85668 2.85853 2.86877
21903 2.87673 2.88053 2.88250 2.89322 2.90200 2.90313
21904 2.91024 2.91969 2.92757 2.93585 2.94914 2.95006
21905 2.95489 2.96157 2.96818 2.97509 2.98115 2.99019
21906 2.99753 3.00077 3.00526 3.03038 3.03605 3.03880
21907 3.04727 3.05615 3.06222 3.08358 3.09376 3.10525
21908 3.11331 3.12825 3.13119 3.13363 3.14141 3.14428
21909 3.16109 3.16672 3.17103 3.17336 3.19083 3.19695
21910 3.20252 3.20963 3.21574 3.22189 3.22551 3.23103
21911 3.23413 3.24215 3.24692 3.25242 3.26107 3.27167
21912 3.27533 3.28362 3.29241 3.29675 3.30071 3.30150
21913 3.30932 3.31927 3.32378 3.32524 3.33221 3.33770
21914 3.34001 3.34328 3.34721 3.35572 3.35617 3.36472
21915 3.36821 3.37703 3.38498 3.39275 3.39868 3.40638
21916 3.41175 3.42310 3.42465 3.42832 3.43057 3.43568
21917 3.43929 3.44424 3.44786 3.46263 3.46743 3.47427
21918 3.48167 3.48488 3.49950 3.50683 3.51325 3.52086
21919 3.52163 3.52582 3.53137 3.53599 3.53846 3.55453
21920 3.55877 3.56302 3.57381 3.58343 3.59265 3.59323
21921 3.60154 3.60719 3.62105 3.62372 3.63542 3.63844
21922 3.64346 3.64698 3.65687 3.66096 3.67169 3.67862
21923 3.69163 3.69529 3.70180 3.70223 3.70693 3.72511
21924 3.72721 3.74985 3.75373 3.76287 3.78225 3.78477
21925 3.79011 3.79473 3.81609 3.81760 3.83134 3.83929
21926 3.84714 3.86080 3.86729 3.87028 3.88941 3.89642
21927 3.90423 3.91849 3.92319 3.93423 3.95705 3.98171
21928 3.99966 4.01932 4.02295 4.03663 4.05357 4.05596
21929 4.06631 4.07940 4.08372 4.08806 4.09095 4.11341
21930 4.12578 4.13108 4.14762 4.16204 4.17245 4.17690
21931 4.18857 4.19528 4.22088 4.24062 4.24097 4.24873
21932 4.25929 4.26190 4.27884 4.28222 4.29163 4.30516
21933 4.31041 4.31208 4.31643 4.33326 4.33599 4.33894
21934 4.35095 4.36033 4.37049 4.38671 4.39185 4.39655
21935 4.40421 4.41957 4.43493 4.43931 4.44538 4.45120
21936 4.45367 4.46353 4.46990 4.48121 4.52768 4.55683
21937 4.58295 4.58816 4.59477 4.60748 4.61441 4.64900
21938 4.65535 4.67133 4.68316 4.70524 4.73538 4.74148
21939 4.76008 4.77620 4.79760 4.79836 4.80453 4.81643
21940 4.82511 4.84392 4.86918 4.87818 4.90262 4.95322
21941 4.96474 4.98235 4.99812 5.00184 5.01458 5.03718
21942 5.05780 5.06464 5.08729 5.16641 5.19602 5.25084
21943 5.36900 5.40829 5.41647 5.46307 5.46637 5.50424
21944 5.50639 5.51301 5.55146 5.59313 5.65911 5.72627
21945 5.74625 5.82254 5.82486 5.83819 5.86578 5.89935
21946 5.92256 5.94797 6.12060 6.14656 6.16677 6.18776
21947 6.20578 6.27506 6.38084 6.43217 6.65010 6.65933
21948 6.68181 6.70909 6.71435 6.85041 6.87232 6.91330
21949 6.91633 6.93431 6.96060 7.00741 7.04182 7.18094
21950 7.24656 7.26160 7.31304 7.34477 7.38233 7.40725
21951 7.74769 22.34337 22.40914 22.46058 22.51910 22.55942
21952 22.57942 22.61384 22.64285 22.66573 22.68548 22.72530
21953 22.75538 22.77421 22.86169 22.97858 23.01800 23.22266
21954 23.49499 44.21994 44.29262 44.49444
21955 --------------------------------------------------------------
21956
21957 Ground-State Mulliken Net Atomic Charges
21958
21959 Atom Charge (a.u.)
21960 ----------------------------------------
21961 1 Br -0.564649
21962 2 Mg 0.772933
21963 3 O -0.380766
21964 4 C -0.064982
21965 5 H 0.162872
21966 6 H 0.107869
21967 7 C -0.061843
21968 8 H 0.125545
21969 9 H 0.147896
21970 10 C -0.191596
21971 11 H 0.118249
21972 12 H 0.146633
21973 13 C -0.192653
21974 14 H 0.124736
21975 15 H 0.110523
21976 16 O -0.408955
21977 17 C -0.050994
21978 18 H 0.169075
21979 19 H 0.101172
21980 20 C -0.080553
21981 21 H 0.167973
21982 22 H 0.110533
21983 23 C -0.200657
21984 24 H 0.109531
21985 25 H 0.122215
21986 26 C -0.143079
21987 27 H 0.121600
21988 28 H 0.113584
21989 29 C -0.661770
21990 30 H 0.136355
21991 31 C -0.025931
21992 32 H 0.132668
21993 33 C 0.152371
21994 34 H 0.160844
21995 35 C 0.108198
21996 36 C -0.303057
21997 37 H 0.106053
21998 38 C -0.075796
21999 39 H 0.112785
22000 40 C -0.149620
22001 41 H 0.111667
22002 42 C -0.089989
22003 43 H 0.109678
22004 44 C -0.264536
22005 45 H 0.162362
22006 46 O -0.384369
22007 47 C -0.196288
22008 48 H 0.114058
22009 49 H 0.125878
22010 50 H 0.126228
22011 ----------------------------------------
22012 Sum of atomic charges = 0.000000
22013
22014 -----------------------------------------------------------------
22015 Cartesian Multipole Moments
22016 -----------------------------------------------------------------
22017 Charge (ESU x 10^10)
22018 0.0000
22019 Dipole Moment (Debye)
22020 X -2.5230 Y 1.6225 Z 5.6242
22021 Tot 6.3742
22022 Quadrupole Moments (Debye-Ang)
22023 XX -145.9193 XY -18.5104 YY -149.6774
22024 XZ -13.5710 YZ -5.2925 ZZ -161.1375
22025 Octopole Moments (Debye-Ang^2)
22026 XXX -51.9660 XXY 10.9900 XYY 12.1267
22027 YYY -82.0508 XXZ 65.5648 XYZ 32.1503
22028 YYZ 27.8702 XZZ 53.6493 YZZ -24.6452
22029 ZZZ 69.3506
22030 Hexadecapole Moments (Debye-Ang^3)
22031 XXXX -9314.5431 XXXY -171.4729 XXYY -1980.6987
22032 XYYY 218.3914 YYYY -2275.6226 XXXZ -598.8444
22033 XXYZ -49.0829 XYYZ -182.6479 YYYZ -33.0593
22034 XXZZ -1957.9969 XYZZ 25.3627 YYZZ -707.8806
22035 XZZZ -599.5256 YZZZ -63.9007 ZZZZ -1816.2287
22036 -----------------------------------------------------------------
22037 Calculating analytic gradient of the SCF energy
22038 Gradient of SCF Energy
22039 1 2 3 4 5 6
22040 1 -0.0000130 0.0000907 0.0000504 -0.0000063 -0.0000066 0.0000068
22041 2 0.0000031 0.0000200 0.0000080 -0.0000671 0.0000066 0.0000036
22042 3 -0.0000318 0.0000956 0.0000391 0.0000057 -0.0000112 -0.0000079
22043 7 8 9 10 11 12
22044 1 -0.0000633 0.0000038 0.0000036 0.0000025 -0.0000042 0.0000052
22045 2 0.0000651 -0.0000135 -0.0000128 0.0000296 0.0000001 -0.0000068
22046 3 -0.0000382 0.0000021 0.0000045 -0.0000033 -0.0000043 -0.0000041
22047 13 14 15 16 17 18
22048 1 0.0000095 -0.0000054 0.0000034 -0.0000650 -0.0000052 0.0000017
22049 2 -0.0000404 0.0000077 0.0000005 0.0000644 0.0000365 0.0000009
22050 3 -0.0000083 0.0000028 0.0000053 -0.0000520 0.0000280 -0.0000016
22051 19 20 21 22 23 24
22052 1 0.0000009 0.0000392 0.0000049 -0.0000110 0.0000359 -0.0000093
22053 2 -0.0000133 -0.0000691 0.0000026 0.0000098 -0.0000435 0.0000103
22054 3 -0.0000079 0.0000116 0.0000016 -0.0000107 -0.0000399 0.0000091
22055 25 26 27 28 29 30
22056 1 0.0000003 -0.0000505 0.0000058 0.0000199 -0.0000021 0.0000069
22057 2 -0.0000071 0.0000208 0.0000044 0.0000028 -0.0000187 0.0000076
22058 3 -0.0000011 0.0000577 -0.0000147 -0.0000130 -0.0000106 -0.0000193
22059 31 32 33 34 35 36
22060 1 -0.0000264 -0.0000049 -0.0000523 0.0000010 0.0000080 0.0000052
22061 2 -0.0000270 -0.0000107 0.0000171 0.0000182 0.0000048 -0.0000050
22062 3 -0.0000288 0.0000066 0.0000465 0.0000064 0.0000061 0.0000016
22063 37 38 39 40 41 42
22064 1 -0.0000043 -0.0000042 0.0000004 -0.0000047 0.0000034 0.0000043
22065 2 -0.0000032 0.0000077 -0.0000021 -0.0000029 0.0000037 0.0000017
22066 3 0.0000018 -0.0000067 0.0000020 0.0000077 -0.0000015 -0.0000007
22067 43 44 45 46 47 48
22068 1 -0.0000012 -0.0000000 -0.0000074 0.0000417 -0.0000106 -0.0000021
22069 2 -0.0000026 0.0000009 -0.0000030 -0.0000056 -0.0000034 -0.0000010
22070 3 0.0000010 -0.0000070 0.0000024 -0.0000463 0.0000155 -0.0000003
22071 49 50
22072 1 -0.0000005 0.0000050
22073 2 0.0000013 -0.0000010
22074 3 0.0000017 0.0000087
22075 Max gradient component = 9.564E-05
22076 RMS gradient = 2.416E-05
22077 Gradient time: CPU 1849.38 s wall 118.71 s
22078
22079 Step 48 :
22080 Energy is -3702.2839290024
22081 Maximum Tolerance Converged?
22082 Gradient 9.45890543e-05 5.00000000e-05 false
22083 Displacement 8.53274484e-03 1.20000000e-03 false
22084 Energy change 5.88064722e-07 1.00000000e-06 true
22085
22086
22087 OPTIMIZATION CYCLE: 49
22088
22089 Scaling Magnitude of Eigenvalues
22090 Minimum: -25.00000000 Maximum: 25.00000000
22091 144 Hessian Eigenvalues to form next step
22092 0.00021495 0.00132807 0.00256788 0.00375538 0.00449961
22093 0.00505937 0.00723258 0.00808979 0.00941119 0.01033908
22094 0.01105228 0.01543663 0.01795709 0.01944946 0.02088350
22095 0.02117055 0.02193641 0.02243201 0.02295079 0.02304836
22096 0.02308561 0.02316541 0.02377250 0.02408214 0.02652486
22097 0.02694019 0.02736655 0.03034249 0.03246851 0.03320017
22098 0.03502153 0.03930028 0.04002535 0.04315616 0.04785031
22099 0.04880629 0.05161312 0.05241907 0.05340523 0.05369847
22100 0.05465755 0.05549160 0.05633021 0.05802794 0.05857464
22101 0.05898527 0.06025179 0.06210301 0.06306203 0.06397993
22102 0.06858947 0.06878558 0.06957450 0.07049370 0.07194430
22103 0.08079534 0.08536394 0.08839711 0.08927714 0.08990419
22104 0.09096097 0.09102089 0.09255613 0.09657995 0.09863385
22105 0.10150202 0.10416832 0.10695953 0.10983254 0.11464885
22106 0.11490101 0.11713602 0.12766651 0.13279043 0.15894371
22107 0.15988392 0.16001149 0.16048961 0.16097755 0.16176174
22108 0.16414769 0.17093334 0.17574602 0.18998585 0.20230995
22109 0.20688407 0.21406873 0.22009268 0.22072725 0.23236204
22110 0.24037566 0.25102900 0.27031061 0.27627679 0.27950632
22111 0.28093254 0.28547007 0.29145665 0.29895423 0.32169736
22112 0.32354412 0.32619288 0.32710027 0.32868893 0.33202076
22113 0.34240654 0.34312110 0.34384117 0.34406813 0.34454878
22114 0.34664245 0.34701128 0.34765710 0.34770249 0.34908264
22115 0.34952857 0.34985878 0.35002298 0.35065955 0.35076455
22116 0.35117057 0.35507937 0.35642433 0.35685694 0.35695854
22117 0.35701737 0.35887110 0.36110934 0.36473755 0.37299269
22118 0.37482449 0.37847302 0.39103058 0.40448571 0.41274979
22119 0.44245200 0.45291952 0.45816809 0.46693910 0.48677061
22120 0.50819984 0.52266456 0.53784708 0.61749088
22121
22122 Minimum Search taking a RFO step
22123 Searching for Lambda that minimizes along all modes
22124 Value of Lambda -0.00000108
22125 Norm of Stepsize 0.03797015
22126 RMS of Stepsize 0.00316418
22127
22128 Performing Iterative Coordinate Back-Transformation
22129
22130 Starting from Previous Position
22131
22132 iter: 0 rms: 1.2951010292e-02 maxdev: 3.1149590330e-02
22133 iter: 1 rms: 4.6326020063e-05 maxdev: 1.4385138199e-04
22134 iter: 2 rms: 2.2600846967e-10 maxdev: 5.8403125145e-10 Success!
22135
22136 Finished Iterative Coordinate Back-Transformation
22137 ----------------------------------------------------------------
22138 Standard Nuclear Orientation (Angstroms)
22139 I Atom X Y Z
22140 ----------------------------------------------------------------
22141 1 Br -2.9505515773 -1.2504225480 -2.2933610591
22142 2 Mg -1.6754894181 0.2714310760 -0.8661630335
22143 3 O -3.1738585984 1.1581349094 0.2640434643
22144 4 C -4.1625397213 0.3102426944 0.8844213861
22145 5 H -3.8718813143 -0.7246172165 0.7097078835
22146 6 H -4.1657128414 0.5182183786 1.9579180147
22147 7 C -3.8121559768 2.3043894938 -0.3451284244
22148 8 H -3.3257814244 3.2023304063 0.0331903339
22149 9 H -3.6587367049 2.2422289794 -1.4254047938
22150 10 C -5.4691086535 0.6947524918 0.2224669482
22151 11 H -6.3338412123 0.4476396973 0.8360712781
22152 12 H -5.5546400054 0.1813469365 -0.7365799454
22153 13 C -5.2858452992 2.1977428128 0.0192359744
22154 14 H -5.9249389020 2.6054187304 -0.7617455725
22155 15 H -5.4914168850 2.7370733296 0.9457658212
22156 16 O -0.9891227882 -0.9007124639 0.6605973566
22157 17 C -0.3773174479 -0.3115516721 1.8321305853
22158 18 H -0.0684121749 0.6993553396 1.5684353413
22159 19 H -1.1299726212 -0.2708688688 2.6217373661
22160 20 C -0.4801247282 -2.2332107132 0.4798982935
22161 21 H -0.5845501485 -2.4856091718 -0.5737540232
22162 22 H -1.0897574906 -2.9238724210 1.0706013291
22163 23 C 0.8049635057 -1.2143715295 2.1948642258
22164 24 H 0.5883210205 -1.7840046305 3.0994441690
22165 25 H 1.7104373187 -0.6352474636 2.3624384723
22166 26 C 0.9425653568 -2.1489569661 0.9897747553
22167 27 H 1.5890935897 -1.7025740472 0.2339887191
22168 28 H 1.3455225235 -3.1243607091 1.2573381585
22169 29 C -0.2613173765 1.7656732530 -1.4882857428
22170 30 H -0.4041443695 2.6730904353 -0.9001361192
22171 31 C 1.0415201986 1.1489140720 -1.3026842000
22172 32 H 1.3510793124 0.4520885898 -2.0761367836
22173 33 C 1.8724047667 1.2804778946 -0.2518138489
22174 34 H -0.4813745429 1.9525807495 -2.5409619025
22175 35 C 3.1331639463 0.5577388803 -0.0406767685
22176 36 C 3.7153603328 -0.2540193213 -1.0238510252
22177 37 H 3.2565954483 -0.3353995578 -2.0005971030
22178 38 C 4.8807551363 -0.9546210693 -0.7773353054
22179 39 H 5.3031707179 -1.5738576451 -1.5593484674
22180 40 C 5.5163039036 -0.8635618471 0.4546260800
22181 41 H 6.4310212379 -1.4106728846 0.6428192947
22182 42 C 4.9649329897 -0.0529541577 1.4322561154
22183 43 H 5.4486260371 0.0381267891 2.3974154506
22184 44 C 3.7930071003 0.6471761092 1.1892635074
22185 45 H 3.3680237763 1.2694605497 1.9653661159
22186 46 O 1.4931807363 2.1257865471 0.7862529213
22187 47 C 1.9885268787 3.4416112679 0.6459693467
22188 48 H 1.6266071065 4.0168181831 1.4983159127
22189 49 H 3.0839126401 3.4532614961 0.6429108632
22190 50 H 1.6279427610 3.8976416895 -0.2813016294
22191 ----------------------------------------------------------------
22192 Molecular Point Group C1 NOp = 1
22193 Largest Abelian Subgroup C1 NOp = 1
22194 Nuclear Repulsion Energy = 2657.35939653 hartrees
22195 There are 103 alpha and 103 beta electrons
22196 Applying Cartesian multipole field
22197 Component Value
22198 --------- -----
22199 (2,0,0) 1.00000E-12
22200 (0,2,0) 2.00000E-11
22201 (0,0,2) -3.00000E-11
22202 Nucleus-field energy = 3.5390871442e-10 hartrees
22203 Requested basis set is def2-TZVP
22204 There are 367 shells and 893 basis functions
22205 A cutoff of 1.0D-12 yielded 44325 shell pairs
22206 There are 252001 function pairs ( 315663 Cartesian)
22207 Smallest overlap matrix eigenvalue = 7.14E-06
22208 Guess MOs from SCF MO coefficient file
22209
22210 -----------------------------------------------------------------------
22211 General SCF calculation program by
22212 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
22213 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
22214 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
22215 Bang C. Huynh
22216 -----------------------------------------------------------------------
22217 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
22218 Correlation: 1.0000 wB97X-D
22219 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
22220 Dispersion: Grimme D
22221 A restricted SCF calculation will be
22222 performed using DIIS
22223 SCF converges when DIIS error is below 1.0e-08
22224 ---------------------------------------
22225 Cycle Energy DIIS error
22226 ---------------------------------------
22227 1 -3702.2838121623 3.73e-05
22228 2 -3702.2839246891 4.81e-06
22229 3 -3702.2839295176 1.30e-06
22230 4 -3702.2839297060 1.10e-06
22231 5 -3702.2839297991 1.86e-07
22232 6 -3702.2839298029 6.53e-08
22233 7 -3702.2839298036 2.09e-08
22234 8 -3702.2839298036 5.60e-09 Convergence criterion met
22235 ---------------------------------------
22236 SCF time: CPU 5299.20s wall 341.00s
22237 SCF energy = -3702.28392980
22238 Total energy = -3702.28392980
22239
22240 --------------------------------------------------------------
22241
22242 Orbital Energies (a.u.)
22243 --------------------------------------------------------------
22244
22245 Alpha MOs
22246 -- Occupied --
22247 -483.04436 -62.59369 -56.38274 -56.38224 -56.38217 -46.92081
22248 -19.30421 -19.29958 -19.25066 -10.35743 -10.35433 -10.34646
22249 -10.34386 -10.31654 -10.30795 -10.30234 -10.30210 -10.29248
22250 -10.29064 -10.28899 -10.27786 -10.27770 -10.27447 -10.27301
22251 -10.27250 -10.27162 -10.22715 -8.73492 -6.55011 -6.54842
22252 -6.54821 -3.18082 -2.65504 -2.65452 -2.65435 -2.65297
22253 -2.65296 -1.91301 -1.91217 -1.90934 -1.18325 -1.17777
22254 -1.13916 -0.95252 -0.91520 -0.90132 -0.87996 -0.87056
22255 -0.85990 -0.83825 -0.83264 -0.78650 -0.78253 -0.73239
22256 -0.71891 -0.71758 -0.71216 -0.70466 -0.69392 -0.67543
22257 -0.63276 -0.62414 -0.62342 -0.61937 -0.60946 -0.60799
22258 -0.55790 -0.55687 -0.55599 -0.55018 -0.54409 -0.54134
22259 -0.52552 -0.52258 -0.52100 -0.51542 -0.51019 -0.50454
22260 -0.49108 -0.48070 -0.46710 -0.46069 -0.45814 -0.45502
22261 -0.45130 -0.44978 -0.44285 -0.43979 -0.43858 -0.42469
22262 -0.42116 -0.41726 -0.40272 -0.39222 -0.38847 -0.37335
22263 -0.35307 -0.34812 -0.32956 -0.32352 -0.32225 -0.32020
22264 -0.23863
22265 -- Virtual --
22266 0.04490 0.06634 0.07707 0.09951 0.10283 0.11603
22267 0.11718 0.12531 0.13105 0.13365 0.13641 0.14304
22268 0.14768 0.14982 0.15486 0.15658 0.15903 0.16116
22269 0.17040 0.17177 0.17689 0.18082 0.18347 0.18822
22270 0.19008 0.19508 0.19671 0.20000 0.20406 0.20540
22271 0.20969 0.21515 0.21866 0.22148 0.22889 0.23301
22272 0.23579 0.23934 0.24504 0.24951 0.25230 0.26144
22273 0.26221 0.26435 0.27053 0.27190 0.27404 0.28158
22274 0.28464 0.28896 0.29054 0.29412 0.29739 0.30022
22275 0.30885 0.31185 0.31415 0.32119 0.32686 0.32815
22276 0.33348 0.33913 0.34353 0.34497 0.35058 0.35793
22277 0.35940 0.36803 0.37278 0.37534 0.37913 0.38165
22278 0.39286 0.39554 0.40283 0.40419 0.40537 0.41200
22279 0.41691 0.42080 0.42513 0.43002 0.43239 0.43749
22280 0.44192 0.44633 0.45173 0.45671 0.45888 0.46045
22281 0.46339 0.46494 0.46841 0.47001 0.47594 0.47933
22282 0.48005 0.48417 0.48630 0.48982 0.49170 0.49428
22283 0.49518 0.50092 0.50286 0.50443 0.50952 0.51170
22284 0.51418 0.51668 0.51911 0.52013 0.52480 0.52767
22285 0.53031 0.53367 0.53591 0.53769 0.54538 0.54690
22286 0.55054 0.55164 0.55548 0.55963 0.56450 0.56733
22287 0.57307 0.57793 0.57962 0.58285 0.58447 0.58690
22288 0.59714 0.60027 0.60103 0.60767 0.61079 0.61681
22289 0.62811 0.63213 0.63766 0.64212 0.64539 0.65183
22290 0.66382 0.66558 0.67222 0.68352 0.68404 0.68870
22291 0.69663 0.70118 0.70987 0.71530 0.72640 0.73094
22292 0.73668 0.74305 0.74999 0.75800 0.76034 0.76291
22293 0.77542 0.77970 0.78194 0.78574 0.79609 0.79931
22294 0.80260 0.80752 0.81076 0.82045 0.83240 0.84423
22295 0.84701 0.84904 0.85678 0.86555 0.86823 0.87488
22296 0.87981 0.88456 0.88524 0.89015 0.90076 0.91047
22297 0.91192 0.91647 0.92050 0.92647 0.93773 0.93967
22298 0.95050 0.95312 0.95892 0.95957 0.96694 0.97179
22299 0.97685 0.98383 0.98599 0.98791 0.99656 1.00027
22300 1.00675 1.01305 1.01871 1.02410 1.03907 1.05018
22301 1.06151 1.06309 1.06440 1.07607 1.07812 1.08653
22302 1.09537 1.09846 1.11053 1.11991 1.12208 1.13003
22303 1.13443 1.14158 1.14476 1.15108 1.15999 1.16662
22304 1.17181 1.17510 1.17876 1.18643 1.19359 1.20445
22305 1.21103 1.21813 1.22360 1.22904 1.23256 1.23925
22306 1.24961 1.25434 1.25916 1.26357 1.27289 1.28437
22307 1.29014 1.29695 1.30098 1.30707 1.30846 1.31812
22308 1.32285 1.33562 1.34026 1.34870 1.35458 1.36254
22309 1.37027 1.38128 1.38410 1.38842 1.39532 1.40454
22310 1.41755 1.42449 1.42709 1.45963 1.46831 1.48292
22311 1.49442 1.50605 1.52405 1.53126 1.53909 1.54254
22312 1.55589 1.56090 1.56216 1.57245 1.57700 1.57941
22313 1.58766 1.59893 1.60089 1.60994 1.61316 1.61961
22314 1.62227 1.62918 1.63048 1.63735 1.63961 1.64545
22315 1.64939 1.65915 1.66127 1.66546 1.67209 1.67453
22316 1.67695 1.68326 1.68771 1.69222 1.69577 1.70245
22317 1.70667 1.71029 1.71195 1.71820 1.72267 1.73440
22318 1.74045 1.74541 1.74993 1.75137 1.76291 1.76466
22319 1.77183 1.77603 1.78090 1.79250 1.79554 1.79835
22320 1.80499 1.80978 1.81446 1.81813 1.82196 1.82780
22321 1.83272 1.83613 1.84692 1.85005 1.85228 1.85762
22322 1.87084 1.87271 1.87972 1.88674 1.89142 1.89451
22323 1.90836 1.91334 1.92031 1.92677 1.92980 1.93294
22324 1.93694 1.94607 1.95454 1.95997 1.96507 1.97358
22325 1.98503 1.98916 1.99055 2.01240 2.02571 2.03069
22326 2.04395 2.04723 2.05339 2.06390 2.07465 2.07866
22327 2.08607 2.09470 2.10551 2.10928 2.11140 2.12748
22328 2.13392 2.14140 2.14497 2.15571 2.15930 2.16611
22329 2.16868 2.17907 2.18723 2.19291 2.20086 2.21259
22330 2.21954 2.22971 2.24268 2.24676 2.25719 2.25968
22331 2.26214 2.26908 2.27495 2.28752 2.28979 2.30832
22332 2.31557 2.32085 2.32213 2.33276 2.34985 2.35353
22333 2.36087 2.38068 2.39375 2.39795 2.40905 2.41631
22334 2.42413 2.42869 2.43557 2.44751 2.45325 2.46719
22335 2.46824 2.47390 2.48578 2.49088 2.49415 2.50385
22336 2.51056 2.51479 2.52592 2.53226 2.53652 2.54722
22337 2.54884 2.55734 2.57217 2.57395 2.58113 2.59911
22338 2.60497 2.60860 2.61473 2.62003 2.62304 2.63756
22339 2.63922 2.64374 2.65531 2.65881 2.66187 2.66510
22340 2.67776 2.68501 2.68614 2.69497 2.69562 2.70008
22341 2.70586 2.71546 2.71949 2.72692 2.73173 2.73951
22342 2.74454 2.74662 2.75387 2.75571 2.76708 2.76999
22343 2.77653 2.78170 2.78719 2.79303 2.80147 2.80236
22344 2.81077 2.81273 2.81972 2.82166 2.82638 2.83848
22345 2.84546 2.84868 2.85171 2.85666 2.85851 2.86849
22346 2.87669 2.88046 2.88262 2.89311 2.90194 2.90311
22347 2.91026 2.91974 2.92767 2.93580 2.94917 2.95000
22348 2.95472 2.96147 2.96812 2.97495 2.98116 2.99007
22349 2.99762 3.00061 3.00527 3.03019 3.03619 3.03885
22350 3.04716 3.05612 3.06198 3.08353 3.09384 3.10504
22351 3.11349 3.12819 3.13124 3.13367 3.14141 3.14437
22352 3.16112 3.16699 3.17093 3.17342 3.19092 3.19699
22353 3.20257 3.20940 3.21574 3.22182 3.22556 3.23098
22354 3.23404 3.24216 3.24697 3.25247 3.26102 3.27165
22355 3.27538 3.28386 3.29248 3.29669 3.30067 3.30167
22356 3.30921 3.31936 3.32372 3.32521 3.33203 3.33761
22357 3.34001 3.34315 3.34732 3.35558 3.35616 3.36470
22358 3.36824 3.37702 3.38497 3.39289 3.39858 3.40634
22359 3.41176 3.42318 3.42466 3.42816 3.43063 3.43553
22360 3.43926 3.44429 3.44769 3.46287 3.46721 3.47411
22361 3.48191 3.48480 3.49940 3.50687 3.51323 3.52077
22362 3.52173 3.52577 3.53136 3.53575 3.53845 3.55434
22363 3.55878 3.56308 3.57367 3.58331 3.59273 3.59321
22364 3.60159 3.60725 3.62127 3.62395 3.63552 3.63855
22365 3.64355 3.64695 3.65694 3.66087 3.67170 3.67861
22366 3.69162 3.69531 3.70185 3.70225 3.70688 3.72506
22367 3.72726 3.74975 3.75355 3.76294 3.78211 3.78487
22368 3.79010 3.79460 3.81615 3.81762 3.83120 3.83929
22369 3.84713 3.86091 3.86719 3.87018 3.88941 3.89640
22370 3.90422 3.91845 3.92318 3.93416 3.95725 3.98156
22371 3.99966 4.01934 4.02307 4.03661 4.05333 4.05594
22372 4.06635 4.07951 4.08363 4.08822 4.09086 4.11351
22373 4.12575 4.13108 4.14769 4.16208 4.17232 4.17692
22374 4.18874 4.19526 4.22101 4.24040 4.24091 4.24867
22375 4.25920 4.26197 4.27898 4.28207 4.29152 4.30510
22376 4.31026 4.31209 4.31640 4.33324 4.33595 4.33892
22377 4.35101 4.36030 4.37061 4.38654 4.39177 4.39653
22378 4.40405 4.41968 4.43468 4.43924 4.44540 4.45117
22379 4.45374 4.46370 4.47002 4.48130 4.52761 4.55668
22380 4.58300 4.58828 4.59457 4.60743 4.61452 4.64902
22381 4.65537 4.67155 4.68344 4.70512 4.73539 4.74132
22382 4.75992 4.77633 4.79733 4.79827 4.80473 4.81643
22383 4.82516 4.84406 4.86937 4.87822 4.90268 4.95327
22384 4.96509 4.98246 4.99807 5.00158 5.01451 5.03729
22385 5.05771 5.06484 5.08702 5.16639 5.19594 5.25077
22386 5.36895 5.40824 5.41663 5.46301 5.46639 5.50436
22387 5.50641 5.51290 5.55154 5.59305 5.65895 5.72670
22388 5.74621 5.82265 5.82502 5.83848 5.86614 5.89970
22389 5.92253 5.94825 6.12077 6.14681 6.16672 6.18778
22390 6.20588 6.27501 6.38082 6.43204 6.65006 6.65945
22391 6.68168 6.70914 6.71427 6.85035 6.87219 6.91327
22392 6.91640 6.93429 6.96062 7.00778 7.04194 7.18074
22393 7.24668 7.26155 7.31372 7.34487 7.38225 7.40712
22394 7.74747 22.34331 22.40927 22.46064 22.51896 22.55909
22395 22.57943 22.61388 22.64284 22.66592 22.68526 22.72553
22396 22.75542 22.77423 22.86163 22.97851 23.01808 23.22264
22397 23.49490 44.22032 44.29276 44.49443
22398 --------------------------------------------------------------
22399
22400 Ground-State Mulliken Net Atomic Charges
22401
22402 Atom Charge (a.u.)
22403 ----------------------------------------
22404 1 Br -0.564594
22405 2 Mg 0.773651
22406 3 O -0.380767
22407 4 C -0.065240
22408 5 H 0.163005
22409 6 H 0.107847
22410 7 C -0.062146
22411 8 H 0.125513
22412 9 H 0.147898
22413 10 C -0.191516
22414 11 H 0.118246
22415 12 H 0.146644
22416 13 C -0.192703
22417 14 H 0.124745
22418 15 H 0.110518
22419 16 O -0.408810
22420 17 C -0.051174
22421 18 H 0.169039
22422 19 H 0.101153
22423 20 C -0.080767
22424 21 H 0.167812
22425 22 H 0.110624
22426 23 C -0.200621
22427 24 H 0.109522
22428 25 H 0.122357
22429 26 C -0.142972
22430 27 H 0.121462
22431 28 H 0.113573
22432 29 C -0.661003
22433 30 H 0.136267
22434 31 C -0.026560
22435 32 H 0.132131
22436 33 C 0.152447
22437 34 H 0.160890
22438 35 C 0.109226
22439 36 C -0.303326
22440 37 H 0.106124
22441 38 C -0.075481
22442 39 H 0.112777
22443 40 C -0.149943
22444 41 H 0.111670
22445 42 C -0.089399
22446 43 H 0.109699
22447 44 C -0.265618
22448 45 H 0.162344
22449 46 O -0.384346
22450 47 C -0.196337
22451 48 H 0.114019
22452 49 H 0.125900
22453 50 H 0.126221
22454 ----------------------------------------
22455 Sum of atomic charges = 0.000000
22456
22457 -----------------------------------------------------------------
22458 Cartesian Multipole Moments
22459 -----------------------------------------------------------------
22460 Charge (ESU x 10^10)
22461 0.0000
22462 Dipole Moment (Debye)
22463 X -2.4894 Y 1.6286 Z 5.6275
22464 Tot 6.3654
22465 Quadrupole Moments (Debye-Ang)
22466 XX -146.1480 XY -18.5977 YY -149.6333
22467 XZ -13.6828 YZ -5.2705 ZZ -161.1396
22468 Octopole Moments (Debye-Ang^2)
22469 XXX -49.9404 XXY 11.2725 XYY 12.3125
22470 YYY -81.8152 XXZ 66.0333 XYZ 32.1211
22471 YYZ 27.8952 XZZ 54.0358 YZZ -24.6063
22472 ZZZ 69.3768
22473 Hexadecapole Moments (Debye-Ang^3)
22474 XXXX -9312.9631 XXXY -173.9086 XXYY -1980.7813
22475 XYYY 216.7556 YYYY -2278.3021 XXXZ -602.9882
22476 XXYZ -49.5866 XYYZ -183.3218 YYYZ -33.3605
22477 XXZZ -1957.1606 XYZZ 24.8879 YYZZ -708.6194
22478 XZZZ -600.7081 YZZZ -63.8383 ZZZZ -1815.6500
22479 -----------------------------------------------------------------
22480 Calculating analytic gradient of the SCF energy
22481 Gradient of SCF Energy
22482 1 2 3 4 5 6
22483 1 -0.0000259 0.0000708 0.0000221 0.0000060 -0.0000170 0.0000035
22484 2 -0.0000022 0.0000634 -0.0000219 -0.0000498 0.0000069 0.0000024
22485 3 -0.0000278 0.0001201 -0.0000004 -0.0000137 -0.0000081 -0.0000054
22486 7 8 9 10 11 12
22487 1 -0.0000471 0.0000081 -0.0000046 0.0000050 -0.0000098 0.0000133
22488 2 0.0000590 -0.0000118 -0.0000164 0.0000069 0.0000035 -0.0000068
22489 3 -0.0000046 -0.0000029 0.0000022 0.0000178 -0.0000061 -0.0000030
22490 13 14 15 16 17 18
22491 1 0.0000137 -0.0000082 0.0000027 -0.0000178 -0.0000229 0.0000041
22492 2 -0.0000236 0.0000062 -0.0000018 0.0000068 0.0000103 -0.0000004
22493 3 -0.0000188 0.0000034 0.0000066 -0.0000455 0.0000042 0.0000059
22494 19 20 21 22 23 24
22495 1 0.0000054 -0.0000062 -0.0000109 -0.0000062 0.0000231 -0.0000066
22496 2 -0.0000076 -0.0000090 -0.0000033 -0.0000023 -0.0000150 0.0000008
22497 3 -0.0000028 0.0000173 -0.0000046 -0.0000095 -0.0000287 0.0000021
22498 25 26 27 28 29 30
22499 1 0.0000021 0.0000023 -0.0000024 0.0000067 0.0000347 0.0000003
22500 2 0.0000012 0.0000214 -0.0000004 -0.0000014 0.0000377 -0.0000231
22501 3 0.0000046 0.0000431 -0.0000146 0.0000026 -0.0000787 0.0000239
22502 31 32 33 34 35 36
22503 1 -0.0000065 -0.0000086 -0.0000506 -0.0000015 0.0000115 -0.0000171
22504 2 0.0000341 -0.0000140 -0.0000113 -0.0000339 0.0000029 0.0000054
22505 3 -0.0000290 -0.0000027 0.0000574 0.0000098 -0.0000233 0.0000118
22506 37 38 39 40 41 42
22507 1 -0.0000001 0.0000121 -0.0000030 -0.0000034 0.0000040 -0.0000097
22508 2 -0.0000023 0.0000074 -0.0000031 -0.0000183 0.0000078 0.0000160
22509 3 -0.0000017 0.0000052 0.0000006 -0.0000114 0.0000023 0.0000032
22510 43 44 45 46 47 48
22511 1 0.0000008 0.0000022 -0.0000050 0.0000458 -0.0000018 -0.0000039
22512 2 -0.0000063 -0.0000054 -0.0000049 -0.0000003 -0.0000090 -0.0000012
22513 3 0.0000009 0.0000121 0.0000005 -0.0000287 0.0000115 -0.0000014
22514 49 50
22515 1 -0.0000056 0.0000019
22516 2 0.0000017 0.0000049
22517 3 0.0000013 0.0000029
22518 Max gradient component = 1.201E-04
22519 RMS gradient = 2.172E-05
22520 Gradient time: CPU 1851.03 s wall 118.89 s
22521
22522 Step 49 :
22523 Energy is -3702.2839298036
22524 Maximum Tolerance Converged?
22525 Gradient 1.06629303e-04 5.00000000e-05 false
22526 Displacement 1.50817608e-02 1.20000000e-03 false
22527 Energy change 8.01177521e-07 1.00000000e-06 true
22528
22529
22530 OPTIMIZATION CYCLE: 50
22531
22532 Scaling Magnitude of Eigenvalues
22533 Minimum: -25.00000000 Maximum: 25.00000000
22534 144 Hessian Eigenvalues to form next step
22535 0.00013705 0.00128231 0.00256993 0.00375467 0.00453103
22536 0.00477335 0.00679509 0.00807500 0.00893934 0.01028232
22537 0.01114600 0.01515133 0.01791482 0.01931656 0.02100512
22538 0.02116650 0.02196296 0.02243258 0.02295209 0.02303659
22539 0.02314807 0.02325779 0.02367645 0.02444999 0.02678380
22540 0.02693404 0.02728242 0.02973970 0.03243818 0.03319161
22541 0.03509937 0.03988022 0.04063620 0.04425050 0.04777477
22542 0.04876439 0.05160722 0.05238116 0.05327440 0.05372572
22543 0.05461866 0.05559123 0.05620815 0.05822594 0.05847586
22544 0.05897963 0.06013724 0.06210302 0.06342651 0.06417809
22545 0.06877720 0.06883119 0.06958719 0.07049058 0.07186883
22546 0.08123822 0.08573641 0.08839787 0.08928140 0.08973228
22547 0.09080615 0.09110249 0.09232511 0.09626950 0.09863910
22548 0.10166979 0.10394587 0.10600651 0.10986909 0.11464754
22549 0.11516503 0.11676225 0.12756525 0.13124195 0.15780947
22550 0.15975109 0.16000486 0.16040840 0.16095202 0.16198538
22551 0.16383299 0.17020694 0.17551920 0.17798202 0.20252304
22552 0.20689380 0.21425944 0.22010639 0.22072593 0.23260535
22553 0.24054520 0.25116817 0.26941238 0.27627783 0.27985015
22554 0.28201364 0.28545279 0.29189413 0.29926135 0.32071698
22555 0.32352856 0.32624198 0.32709238 0.32898339 0.33243713
22556 0.34227340 0.34310851 0.34372792 0.34410127 0.34457405
22557 0.34649934 0.34700899 0.34747701 0.34772612 0.34897865
22558 0.34953605 0.34985249 0.35002297 0.35051492 0.35075818
22559 0.35138034 0.35451888 0.35657348 0.35685699 0.35699253
22560 0.35701655 0.35879858 0.36103094 0.36472925 0.37472314
22561 0.37509346 0.37864194 0.39095157 0.40427879 0.41289419
22562 0.44267126 0.45276802 0.45820830 0.46768706 0.48666800
22563 0.50819463 0.52191643 0.53784326 0.61743696
22564
22565 Minimum Search taking a RFO step
22566 Searching for Lambda that minimizes along all modes
22567 Value of Lambda -0.00000136
22568 Norm of Stepsize 0.07174749
22569 RMS of Stepsize 0.00597896
22570
22571 Performing Iterative Coordinate Back-Transformation
22572
22573 Starting from Previous Position
22574
22575 iter: 0 rms: 2.4765902066e-02 maxdev: 5.9508330929e-02
22576 iter: 1 rms: 1.6421568986e-04 maxdev: 4.8840322997e-04
22577 iter: 2 rms: 2.9610939432e-09 maxdev: 7.0679568982e-09 Success!
22578
22579 Finished Iterative Coordinate Back-Transformation
22580 ----------------------------------------------------------------
22581 Standard Nuclear Orientation (Angstroms)
22582 I Atom X Y Z
22583 ----------------------------------------------------------------
22584 1 Br -2.9739320931 -1.2538489995 -2.2901035476
22585 2 Mg -1.6785189914 0.2636829270 -0.8768203814
22586 3 O -3.1624718447 1.1585863125 0.2659100244
22587 4 C -4.1512321063 0.3166558054 0.8939979722
22588 5 H -3.8678767483 -0.7198667133 0.7171497172
22589 6 H -4.1450861914 0.5247549772 1.9674846603
22590 7 C -3.7983315195 2.3097422756 -0.3361691966
22591 8 H -3.3041544829 3.2041443480 0.0404749103
22592 9 H -3.6529283102 2.2490591004 -1.4176443766
22593 10 C -5.4603879361 0.7088666014 0.2418122253
22594 11 H -6.3220811783 0.4661714916 0.8614113446
22595 12 H -5.5554819873 0.1966068889 -0.7169667288
22596 13 C -5.2701183504 2.2110180969 0.0383448544
22597 14 H -5.9123117372 2.6228079158 -0.7379160579
22598 15 H -5.4663267332 2.7507533664 0.9666593742
22599 16 O -0.9881923659 -0.9105175333 0.6468784218
22600 17 C -0.3791464826 -0.3249931248 1.8214597229
22601 18 H -0.0702849229 0.6869398417 1.5617234299
22602 19 H -1.1334027582 -0.2870524526 2.6097184584
22603 20 C -0.4785471590 -2.2420259343 0.4627430681
22604 21 H -0.5808049158 -2.4911413045 -0.5919240692
22605 22 H -1.0889982657 -2.9350994088 1.0497797159
22606 23 C 0.8026229236 -1.2286250979 2.1837081646
22607 24 H 0.5843258933 -1.8014945927 3.0858323062
22608 25 H 1.7076074869 -0.6498434431 2.3550444650
22609 26 C 0.9431957130 -2.1591996691 0.9757407241
22610 27 H 1.5913033457 -1.7101619329 0.2229235074
22611 28 H 1.3455452506 -3.1354388558 1.2411483858
22612 29 C -0.2613184839 1.7505492123 -1.5103430282
22613 30 H -0.4089802863 2.6623273945 -0.9301020087
22614 31 C 1.0421906876 1.1387742392 -1.3139144569
22615 32 H 1.3586665354 0.4391043418 -2.0819926883
22616 33 C 1.8662488117 1.2780501463 -0.2586643825
22617 34 H -0.4776851119 1.9277624675 -2.5653649057
22618 35 C 3.1284605295 0.5611960001 -0.0369629485
22619 36 C 3.7212355844 -0.2498400248 -1.0143674419
22620 37 H 3.2702381180 -0.3344237087 -1.9944625972
22621 38 C 4.8875864421 -0.9453437301 -0.7579932408
22622 39 H 5.3182045229 -1.5642573304 -1.5357838972
22623 40 C 5.5138110588 -0.8493596642 0.4783286227
22624 41 H 6.4293079483 -1.3924262108 0.6742689700
22625 42 C 4.9522782756 -0.0387565336 1.4502068658
22626 43 H 5.4287736813 0.0564119678 2.4185517406
22627 44 C 3.7793348498 0.6561100129 1.1973823844
22628 45 H 3.3465168918 1.2784700506 1.9690903626
22629 46 O 1.4770097028 2.1259330571 0.7736503024
22630 47 C 1.9695441275 3.4426973993 0.6322796834
22631 48 H 1.5998294428 4.0198923655 1.4799313105
22632 49 H 3.0648814239 3.4575720108 0.6370684934
22633 50 H 1.6143278342 3.8943605280 -0.2992084977
22634 ----------------------------------------------------------------
22635 Molecular Point Group C1 NOp = 1
22636 Largest Abelian Subgroup C1 NOp = 1
22637 Nuclear Repulsion Energy = 2657.58568793 hartrees
22638 There are 103 alpha and 103 beta electrons
22639 Applying Cartesian multipole field
22640 Component Value
22641 --------- -----
22642 (2,0,0) 1.00000E-12
22643 (0,2,0) 2.00000E-11
22644 (0,0,2) -3.00000E-11
22645 Nucleus-field energy = 5.0876043749e-10 hartrees
22646 Requested basis set is def2-TZVP
22647 There are 367 shells and 893 basis functions
22648 A cutoff of 1.0D-12 yielded 44353 shell pairs
22649 There are 252057 function pairs ( 315681 Cartesian)
22650 Smallest overlap matrix eigenvalue = 7.13E-06
22651 Guess MOs from SCF MO coefficient file
22652
22653 -----------------------------------------------------------------------
22654 General SCF calculation program by
22655 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
22656 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
22657 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
22658 Bang C. Huynh
22659 -----------------------------------------------------------------------
22660 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
22661 Correlation: 1.0000 wB97X-D
22662 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
22663 Dispersion: Grimme D
22664 A restricted SCF calculation will be
22665 performed using DIIS
22666 SCF converges when DIIS error is below 1.0e-08
22667 ---------------------------------------
22668 Cycle Energy DIIS error
22669 ---------------------------------------
22670 1 -3702.2835220466 7.03e-05
22671 2 -3702.2839136316 8.92e-06
22672 3 -3702.2839300415 2.40e-06
22673 4 -3702.2839306699 2.03e-06
22674 5 -3702.2839309861 3.41e-07
22675 6 -3702.2839309981 1.20e-07
22676 7 -3702.2839310002 3.90e-08
22677 8 -3702.2839310005 9.88e-09 Convergence criterion met
22678 ---------------------------------------
22679 SCF time: CPU 5451.10s wall 351.00s
22680 SCF energy = -3702.28393100
22681 Total energy = -3702.28393100
22682
22683 --------------------------------------------------------------
22684
22685 Orbital Energies (a.u.)
22686 --------------------------------------------------------------
22687
22688 Alpha MOs
22689 -- Occupied --
22690 -483.04430 -62.59363 -56.38268 -56.38217 -56.38210 -46.92084
22691 -19.30421 -19.29958 -19.25073 -10.35744 -10.35430 -10.34655
22692 -10.34391 -10.31662 -10.30794 -10.30230 -10.30211 -10.29253
22693 -10.29073 -10.28907 -10.27795 -10.27778 -10.27455 -10.27309
22694 -10.27255 -10.27170 -10.22719 -8.73486 -6.55005 -6.54836
22695 -6.54815 -3.18084 -2.65497 -2.65446 -2.65428 -2.65290
22696 -2.65290 -1.91303 -1.91218 -1.90936 -1.18332 -1.17787
22697 -1.13921 -0.95260 -0.91517 -0.90136 -0.88003 -0.87056
22698 -0.85997 -0.83833 -0.83271 -0.78654 -0.78247 -0.73246
22699 -0.71890 -0.71757 -0.71220 -0.70473 -0.69400 -0.67551
22700 -0.63280 -0.62417 -0.62350 -0.61939 -0.60952 -0.60804
22701 -0.55796 -0.55694 -0.55604 -0.55026 -0.54403 -0.54139
22702 -0.52562 -0.52265 -0.52101 -0.51548 -0.51025 -0.50462
22703 -0.49117 -0.48071 -0.46713 -0.46069 -0.45817 -0.45509
22704 -0.45126 -0.44982 -0.44293 -0.43981 -0.43859 -0.42476
22705 -0.42124 -0.41730 -0.40284 -0.39222 -0.38848 -0.37332
22706 -0.35305 -0.34820 -0.32960 -0.32359 -0.32219 -0.32016
22707 -0.23864
22708 -- Virtual --
22709 0.04485 0.06625 0.07709 0.09939 0.10282 0.11582
22710 0.11723 0.12522 0.13095 0.13356 0.13647 0.14308
22711 0.14770 0.14974 0.15480 0.15652 0.15897 0.16116
22712 0.17029 0.17174 0.17689 0.18082 0.18342 0.18825
22713 0.18998 0.19513 0.19677 0.19999 0.20404 0.20534
22714 0.20983 0.21519 0.21865 0.22152 0.22887 0.23299
22715 0.23592 0.23915 0.24489 0.24978 0.25212 0.26146
22716 0.26235 0.26433 0.27051 0.27185 0.27387 0.28157
22717 0.28472 0.28891 0.29049 0.29424 0.29729 0.30016
22718 0.30884 0.31193 0.31399 0.32136 0.32660 0.32801
22719 0.33332 0.33907 0.34308 0.34498 0.35051 0.35811
22720 0.35922 0.36781 0.37293 0.37540 0.37892 0.38148
22721 0.39311 0.39512 0.40280 0.40434 0.40553 0.41222
22722 0.41700 0.42087 0.42492 0.43001 0.43260 0.43696
22723 0.44203 0.44636 0.45165 0.45665 0.45860 0.46036
22724 0.46346 0.46500 0.46840 0.47002 0.47599 0.47912
22725 0.47999 0.48407 0.48625 0.49001 0.49158 0.49448
22726 0.49500 0.50095 0.50286 0.50440 0.50926 0.51191
22727 0.51401 0.51643 0.51901 0.52023 0.52496 0.52759
22728 0.53045 0.53377 0.53578 0.53765 0.54525 0.54698
22729 0.55055 0.55176 0.55527 0.55975 0.56449 0.56760
22730 0.57298 0.57800 0.57988 0.58299 0.58447 0.58717
22731 0.59713 0.60019 0.60112 0.60754 0.61046 0.61677
22732 0.62828 0.63241 0.63757 0.64166 0.64483 0.65163
22733 0.66396 0.66545 0.67188 0.68382 0.68415 0.68880
22734 0.69514 0.70130 0.70938 0.71432 0.72585 0.73129
22735 0.73643 0.74279 0.74975 0.75794 0.76022 0.76280
22736 0.77547 0.77994 0.78194 0.78581 0.79620 0.79914
22737 0.80229 0.80809 0.81075 0.82073 0.83238 0.84381
22738 0.84669 0.84901 0.85672 0.86539 0.86799 0.87489
22739 0.87952 0.88404 0.88588 0.88964 0.90095 0.91004
22740 0.91191 0.91689 0.92028 0.92643 0.93700 0.93987
22741 0.95053 0.95320 0.95935 0.95987 0.96726 0.97201
22742 0.97680 0.98397 0.98602 0.98819 0.99649 1.00061
22743 1.00697 1.01291 1.01883 1.02342 1.03902 1.05003
22744 1.06210 1.06360 1.06497 1.07584 1.07840 1.08663
22745 1.09565 1.09815 1.11071 1.11994 1.12193 1.13007
22746 1.13449 1.14153 1.14463 1.15076 1.15981 1.16671
22747 1.17174 1.17482 1.17895 1.18664 1.19371 1.20430
22748 1.21175 1.21856 1.22318 1.22902 1.23252 1.23890
22749 1.24944 1.25463 1.25949 1.26421 1.27249 1.28443
22750 1.29042 1.29694 1.30055 1.30785 1.30870 1.31792
22751 1.32299 1.33528 1.33995 1.34886 1.35474 1.36244
22752 1.37024 1.38160 1.38358 1.38855 1.39539 1.40466
22753 1.41793 1.42407 1.42692 1.45928 1.46865 1.48268
22754 1.49439 1.50605 1.52394 1.53139 1.53921 1.54221
22755 1.55623 1.56076 1.56197 1.57240 1.57692 1.57940
22756 1.58790 1.59882 1.60081 1.60976 1.61322 1.61945
22757 1.62259 1.62923 1.63080 1.63743 1.63968 1.64574
22758 1.64947 1.65916 1.66128 1.66566 1.67204 1.67445
22759 1.67723 1.68304 1.68784 1.69244 1.69572 1.70213
22760 1.70674 1.71066 1.71178 1.71832 1.72238 1.73452
22761 1.74045 1.74511 1.75010 1.75141 1.76272 1.76490
22762 1.77196 1.77657 1.78105 1.79254 1.79562 1.79831
22763 1.80483 1.80991 1.81426 1.81848 1.82200 1.82790
22764 1.83216 1.83597 1.84661 1.85008 1.85198 1.85785
22765 1.87069 1.87288 1.87944 1.88670 1.89157 1.89464
22766 1.90827 1.91260 1.91991 1.92649 1.92972 1.93274
22767 1.93674 1.94604 1.95467 1.95943 1.96485 1.97380
22768 1.98492 1.98896 1.99056 2.01235 2.02561 2.03047
22769 2.04389 2.04680 2.05368 2.06417 2.07446 2.07863
22770 2.08598 2.09456 2.10580 2.10919 2.11128 2.12713
22771 2.13399 2.14174 2.14479 2.15561 2.15880 2.16603
22772 2.16879 2.17945 2.18757 2.19285 2.20113 2.21252
22773 2.21956 2.22989 2.24244 2.24693 2.25739 2.25964
22774 2.26228 2.26888 2.27507 2.28742 2.28995 2.30839
22775 2.31557 2.32096 2.32230 2.33301 2.34987 2.35351
22776 2.36067 2.38018 2.39358 2.39795 2.40889 2.41647
22777 2.42467 2.42852 2.43585 2.44770 2.45289 2.46714
22778 2.46814 2.47403 2.48598 2.49120 2.49451 2.50389
22779 2.51070 2.51489 2.52590 2.53230 2.53644 2.54690
22780 2.54848 2.55728 2.57209 2.57400 2.58103 2.59902
22781 2.60513 2.60895 2.61513 2.62008 2.62304 2.63745
22782 2.63960 2.64383 2.65523 2.65904 2.66186 2.66510
22783 2.67796 2.68504 2.68631 2.69500 2.69567 2.69983
22784 2.70590 2.71554 2.71917 2.72690 2.73183 2.73967
22785 2.74445 2.74651 2.75380 2.75598 2.76713 2.76936
22786 2.77628 2.78187 2.78703 2.79277 2.80110 2.80243
22787 2.81066 2.81280 2.81983 2.82173 2.82632 2.83875
22788 2.84519 2.84851 2.85189 2.85669 2.85853 2.86796
22789 2.87667 2.88029 2.88284 2.89284 2.90177 2.90309
22790 2.91027 2.91978 2.92783 2.93566 2.94932 2.94990
22791 2.95437 2.96133 2.96805 2.97473 2.98119 2.98983
22792 2.99779 3.00032 3.00533 3.02981 3.03646 3.03898
22793 3.04695 3.05605 3.06151 3.08343 3.09397 3.10463
22794 3.11376 3.12810 3.13130 3.13376 3.14143 3.14461
22795 3.16113 3.16751 3.17073 3.17342 3.19109 3.19706
22796 3.20272 3.20892 3.21569 3.22162 3.22571 3.23090
22797 3.23385 3.24212 3.24701 3.25260 3.26095 3.27165
22798 3.27546 3.28432 3.29257 3.29656 3.30061 3.30200
22799 3.30901 3.31960 3.32359 3.32518 3.33165 3.33745
22800 3.33993 3.34300 3.34750 3.35530 3.35619 3.36463
22801 3.36830 3.37705 3.38495 3.39316 3.39834 3.40621
22802 3.41179 3.42333 3.42476 3.42785 3.43077 3.43526
22803 3.43917 3.44438 3.44737 3.46328 3.46679 3.47383
22804 3.48235 3.48473 3.49917 3.50694 3.51320 3.52058
22805 3.52201 3.52573 3.53139 3.53530 3.53857 3.55392
22806 3.55876 3.56317 3.57336 3.58309 3.59291 3.59317
22807 3.60167 3.60732 3.62158 3.62435 3.63571 3.63870
22808 3.64375 3.64684 3.65707 3.66075 3.67174 3.67861
22809 3.69153 3.69538 3.70183 3.70231 3.70683 3.72494
22810 3.72734 3.74957 3.75318 3.76311 3.78181 3.78505
22811 3.79008 3.79438 3.81622 3.81762 3.83102 3.83933
22812 3.84714 3.86112 3.86704 3.87003 3.88942 3.89639
22813 3.90419 3.91840 3.92319 3.93405 3.95759 3.98120
22814 3.99963 4.01941 4.02331 4.03655 4.05291 4.05597
22815 4.06644 4.07976 4.08346 4.08856 4.09067 4.11366
22816 4.12574 4.13107 4.14781 4.16217 4.17203 4.17704
22817 4.18897 4.19519 4.22123 4.24001 4.24082 4.24865
22818 4.25901 4.26212 4.27918 4.28187 4.29136 4.30502
22819 4.31001 4.31213 4.31640 4.33324 4.33592 4.33894
22820 4.35113 4.36025 4.37082 4.38627 4.39162 4.39649
22821 4.40375 4.41990 4.43425 4.43904 4.44544 4.45113
22822 4.45390 4.46391 4.47023 4.48142 4.52748 4.55643
22823 4.58307 4.58850 4.59425 4.60728 4.61468 4.64913
22824 4.65537 4.67192 4.68379 4.70502 4.73535 4.74102
22825 4.75963 4.77657 4.79681 4.79813 4.80507 4.81643
22826 4.82517 4.84426 4.86970 4.87825 4.90281 4.95340
22827 4.96571 4.98262 4.99800 5.00109 5.01436 5.03747
22828 5.05752 5.06520 5.08652 5.16637 5.19571 5.25062
22829 5.36882 5.40810 5.41697 5.46288 5.46648 5.50452
22830 5.50641 5.51268 5.55168 5.59284 5.65863 5.72753
22831 5.74611 5.82287 5.82531 5.83891 5.86682 5.90032
22832 5.92249 5.94867 6.12113 6.14710 6.16660 6.18796
22833 6.20604 6.27487 6.38078 6.43175 6.64997 6.65965
22834 6.68150 6.70920 6.71420 6.85030 6.87219 6.91345
22835 6.91654 6.93429 6.96072 7.00822 7.04222 7.18039
22836 7.24696 7.26155 7.31507 7.34498 7.38204 7.40696
22837 7.74700 22.34313 22.40956 22.46071 22.51872 22.55838
22838 22.57945 22.61400 22.64285 22.66632 22.68501 22.72596
22839 22.75542 22.77425 22.86155 22.97843 23.01821 23.22262
22840 23.49475 44.22111 44.29297 44.49435
22841 --------------------------------------------------------------
22842
22843 Ground-State Mulliken Net Atomic Charges
22844
22845 Atom Charge (a.u.)
22846 ----------------------------------------
22847 1 Br -0.564365
22848 2 Mg 0.774891
22849 3 O -0.380786
22850 4 C -0.065833
22851 5 H 0.163257
22852 6 H 0.107845
22853 7 C -0.062752
22854 8 H 0.125438
22855 9 H 0.147908
22856 10 C -0.191326
22857 11 H 0.118221
22858 12 H 0.146665
22859 13 C -0.192775
22860 14 H 0.124750
22861 15 H 0.110517
22862 16 O -0.408610
22863 17 C -0.051429
22864 18 H 0.169002
22865 19 H 0.101112
22866 20 C -0.081128
22867 21 H 0.167520
22868 22 H 0.110808
22869 23 C -0.200835
22870 24 H 0.109521
22871 25 H 0.122787
22872 26 C -0.142732
22873 27 H 0.121134
22874 28 H 0.113572
22875 29 C -0.659509
22876 30 H 0.136053
22877 31 C -0.027895
22878 32 H 0.131194
22879 33 C 0.152865
22880 34 H 0.160918
22881 35 C 0.111271
22882 36 C -0.303839
22883 37 H 0.106270
22884 38 C -0.074809
22885 39 H 0.112769
22886 40 C -0.150591
22887 41 H 0.111680
22888 42 C -0.088240
22889 43 H 0.109747
22890 44 C -0.267938
22891 45 H 0.162309
22892 46 O -0.384282
22893 47 C -0.196454
22894 48 H 0.113964
22895 49 H 0.125949
22896 50 H 0.126191
22897 ----------------------------------------
22898 Sum of atomic charges = 0.000000
22899
22900 -----------------------------------------------------------------
22901 Cartesian Multipole Moments
22902 -----------------------------------------------------------------
22903 Charge (ESU x 10^10)
22904 0.0000
22905 Dipole Moment (Debye)
22906 X -2.4230 Y 1.6370 Z 5.6314
22907 Tot 6.3453
22908 Quadrupole Moments (Debye-Ang)
22909 XX -146.5767 XY -18.7489 YY -149.5400
22910 XZ -13.8899 YZ -5.2232 ZZ -161.1463
22911 Octopole Moments (Debye-Ang^2)
22912 XXX -45.9375 XXY 11.7845 XYY 12.6725
22913 YYY -81.4281 XXZ 66.9165 XYZ 32.0656
22914 YYZ 27.9063 XZZ 54.7521 YZZ -24.5518
22915 ZZZ 69.4125
22916 Hexadecapole Moments (Debye-Ang^3)
22917 XXXX -9309.6104 XXXY -178.4953 XXYY -1980.8589
22918 XYYY 213.5570 YYYY -2283.1850 XXXZ -610.8117
22919 XXYZ -50.4629 XYYZ -184.6142 YYYZ -34.0809
22920 XXZZ -1955.5108 XYZZ 24.0199 YYZZ -709.9567
22921 XZZZ -603.0544 YZZZ -63.7995 ZZZZ -1814.6237
22922 -----------------------------------------------------------------
22923 Calculating analytic gradient of the SCF energy
22924 Gradient of SCF Energy
22925 1 2 3 4 5 6
22926 1 -0.0000270 0.0000414 -0.0000335 0.0000187 -0.0000228 0.0000063
22927 2 -0.0000057 0.0001185 -0.0000425 -0.0000211 0.0000092 -0.0000015
22928 3 -0.0000209 0.0001173 -0.0000285 -0.0000188 -0.0000032 -0.0000015
22929 7 8 9 10 11 12
22930 1 -0.0000122 0.0000094 -0.0000141 0.0000080 -0.0000076 0.0000171
22931 2 0.0000055 -0.0000057 -0.0000147 -0.0000168 0.0000066 -0.0000035
22932 3 0.0000342 -0.0000078 -0.0000051 0.0000235 -0.0000053 -0.0000056
22933 13 14 15 16 17 18
22934 1 0.0000058 -0.0000062 -0.0000002 0.0000452 -0.0000448 0.0000074
22935 2 0.0000123 0.0000039 -0.0000065 -0.0000522 -0.0000241 0.0000020
22936 3 -0.0000251 0.0000030 0.0000076 -0.0000279 -0.0000213 0.0000123
22937 19 20 21 22 23 24
22938 1 0.0000057 -0.0000598 -0.0000162 0.0000024 -0.0000251 0.0000023
22939 2 0.0000041 0.0000669 -0.0000124 -0.0000183 0.0000177 -0.0000089
22940 3 0.0000064 0.0000364 -0.0000039 -0.0000034 -0.0000049 -0.0000050
22941 25 26 27 28 29 30
22942 1 0.0000022 0.0000736 -0.0000045 -0.0000124 0.0000679 -0.0000085
22943 2 0.0000101 0.0000013 -0.0000051 -0.0000055 0.0000915 -0.0000476
22944 3 -0.0000110 -0.0000075 -0.0000048 0.0000157 -0.0001367 0.0000631
22945 31 32 33 34 35 36
22946 1 0.0000092 0.0000035 -0.0000247 -0.0000077 -0.0000134 -0.0000257
22947 2 0.0000716 -0.0000167 -0.0000515 -0.0000802 -0.0000246 0.0000267
22948 3 -0.0000311 -0.0000100 0.0000556 0.0000117 -0.0000342 0.0000142
22949 37 38 39 40 41 42
22950 1 -0.0000028 0.0000209 -0.0000053 -0.0000014 0.0000024 -0.0000234
22951 2 0.0000083 0.0000052 -0.0000022 -0.0000283 0.0000076 0.0000276
22952 3 -0.0000077 0.0000181 -0.0000014 -0.0000274 0.0000054 0.0000080
22953 43 44 45 46 47 48
22954 1 0.0000022 0.0000162 0.0000015 0.0000378 0.0000070 -0.0000037
22955 2 -0.0000070 -0.0000106 0.0000062 0.0000101 -0.0000083 0.0000020
22956 3 0.0000013 0.0000208 -0.0000049 0.0000043 0.0000082 0.0000003
22957 49 50
22958 1 -0.0000071 -0.0000040
22959 2 0.0000021 0.0000044
22960 3 0.0000012 -0.0000034
22961 Max gradient component = 1.367E-04
22962 RMS gradient = 2.997E-05
22963 Gradient time: CPU 1856.75 s wall 119.18 s
22964
22965 Step 50 :
22966 Energy is -3702.2839310005
22967 Maximum Tolerance Converged?
22968 Gradient 1.09733645e-04 5.00000000e-05 false
22969 Displacement 2.83213700e-02 1.20000000e-03 false
22970 Energy change 1.19689639e-06 1.00000000e-06 false
22971
22972
22973 OPTIMIZATION CYCLE: 51
22974
22975 Scaling Magnitude of Eigenvalues
22976 Minimum: -25.00000000 Maximum: 25.00000000
22977 144 Hessian Eigenvalues to form next step
22978 0.00010000 0.00127394 0.00261786 0.00374969 0.00446200
22979 0.00461521 0.00635793 0.00821233 0.00891313 0.01026451
22980 0.01141670 0.01580043 0.01807601 0.02022288 0.02101182
22981 0.02139809 0.02206857 0.02243358 0.02295595 0.02301884
22982 0.02313507 0.02325872 0.02360688 0.02455144 0.02682352
22983 0.02693199 0.02758126 0.03021745 0.03242506 0.03410689
22984 0.03585013 0.03992225 0.04132251 0.04567568 0.04826544
22985 0.04863977 0.05169491 0.05239430 0.05358499 0.05374494
22986 0.05501777 0.05609520 0.05638930 0.05828312 0.05890372
22987 0.05965847 0.06006596 0.06213976 0.06395039 0.06648779
22988 0.06878203 0.06934945 0.07013910 0.07055052 0.07223262
22989 0.08448305 0.08621875 0.08855635 0.08933328 0.09041962
22990 0.09072764 0.09112504 0.09281422 0.09683601 0.09863928
22991 0.10107017 0.10296570 0.10520419 0.10991072 0.11455314
22992 0.11563606 0.11757886 0.12706764 0.12908073 0.15357959
22993 0.15957757 0.15999676 0.16044854 0.16086734 0.16122574
22994 0.16326852 0.17041409 0.17284216 0.17700034 0.20246642
22995 0.20963503 0.21449613 0.22010296 0.22072512 0.23243270
22996 0.24025800 0.25110242 0.27364326 0.27637321 0.28015407
22997 0.28463587 0.28717467 0.29080945 0.29886735 0.32348060
22998 0.32354849 0.32631135 0.32709241 0.32898441 0.33518812
22999 0.34260586 0.34339982 0.34377106 0.34416092 0.34510231
23000 0.34642483 0.34703078 0.34763575 0.34847608 0.34897966
23001 0.34954423 0.34985169 0.35002254 0.35048478 0.35079538
23002 0.35148959 0.35600460 0.35685590 0.35688870 0.35701184
23003 0.35805068 0.35910926 0.36470574 0.36553454 0.37489136
23004 0.37828216 0.38523120 0.39653459 0.40399594 0.41522016
23005 0.44376563 0.45578255 0.45822078 0.47016878 0.49240777
23006 0.50831945 0.52220582 0.54005979 0.62200946
23007
23008 Minimum Search taking a RFO step
23009 Searching for Lambda that minimizes along all modes
23010 Value of Lambda -0.00000321
23011 Norm of Stepsize 0.15245548
23012 RMS of Stepsize 0.01270462
23013
23014 Performing Iterative Coordinate Back-Transformation
23015
23016 Starting from Previous Position
23017
23018 iter: 0 rms: 5.3597476376e-02 maxdev: 1.2618900797e-01
23019 iter: 1 rms: 7.5438975269e-04 maxdev: 2.3497721197e-03
23020 iter: 2 rms: 6.0358629783e-08 maxdev: 1.4848331043e-07 Success!
23021
23022 Finished Iterative Coordinate Back-Transformation
23023 ----------------------------------------------------------------
23024 Standard Nuclear Orientation (Angstroms)
23025 I Atom X Y Z
23026 ----------------------------------------------------------------
23027 1 Br -3.0239584037 -1.2625430151 -2.2823578427
23028 2 Mg -1.6857013613 0.2454383508 -0.8997683903
23029 3 O -3.1373967253 1.1585686782 0.2699788205
23030 4 C -4.1269699872 0.3297844504 0.9136514698
23031 5 H -3.8602566159 -0.7102416767 0.7314204126
23032 6 H -4.1008384594 0.5369140185 1.9870790367
23033 7 C -3.7663797649 2.3212453377 -0.3161627083
23034 8 H -3.2547794389 3.2070989180 0.0575436731
23035 9 H -3.6378918869 2.2646958071 -1.4000109230
23036 10 C -5.4407917244 0.7404675202 0.2826668767
23037 11 H -6.2960133702 0.5075640752 0.9148349298
23038 12 H -5.5569250676 0.2317153555 -0.6757029773
23039 13 C -5.2338701366 2.2406129168 0.0797431416
23040 14 H -5.8819240295 2.6625585928 -0.6861113474
23041 15 H -5.4095468070 2.7805263494 1.0120368311
23042 16 O -0.9869943713 -0.9326575962 0.6177622303
23043 17 C -0.3841513569 -0.3542232275 1.7986743939
23044 18 H -0.0754086660 0.6597267442 1.5468832039
23045 19 H -1.1421143810 -0.3216998498 2.5836932588
23046 20 C -0.4748970556 -2.2616476676 0.4262645245
23047 21 H -0.5717040176 -2.5034763389 -0.6306561007
23048 22 H -1.0869801286 -2.9603125102 1.0049149769
23049 23 C 0.7963698732 -1.2593728272 2.1608714940
23050 24 H 0.5737716013 -1.8393137019 3.0573888585
23051 25 H 1.7000133358 -0.6812680574 2.3413135038
23052 26 C 0.9444035008 -2.1810508579 0.9467372519
23053 27 H 1.5959469746 -1.7257707057 0.2007491683
23054 28 H 1.3460701424 -3.1588264806 1.2074412534
23055 29 C -0.2621498858 1.7164410845 -1.5565531292
23056 30 H -0.4195815708 2.6373034435 -0.9932859628
23057 31 C 1.0428452705 1.1157802914 -1.3377613842
23058 32 H 1.3738085340 0.4101291156 -2.0941727588
23059 33 C 1.8525816619 1.2723916405 -0.2738988166
23060 34 H -0.4704900067 1.8738136220 -2.6161715413
23061 35 C 3.1180357912 0.5689536907 -0.0296624445
23062 36 C 3.7339596602 -0.2397589917 -0.9945836964
23063 37 H 3.2999582838 -0.3311529852 -1.9817257410
23064 38 C 4.9024811559 -0.9235309424 -0.7171509704
23065 39 H 5.3511630492 -1.5410208733 -1.4858228624
23066 40 C 5.5083094593 -0.8170483305 0.5283820747
23067 41 H 6.4255473523 -1.3508734077 0.7408477764
23068 42 C 4.9243544450 -0.0075040156 1.4879129515
23069 43 H 5.3849827554 0.0962633282 2.4630370530
23070 44 C 3.7490932511 0.6752943752 1.2140799145
23071 45 H 3.2989112529 1.2968436463 1.9764667213
23072 46 O 1.4417780035 2.1255388936 0.7457928934
23073 47 C 1.9281840873 3.4443388547 0.6021551165
23074 48 H 1.5416166194 4.0255597445 1.4394848487
23075 49 H 3.0231910080 3.4663536257 0.6239837808
23076 50 H 1.5847842694 3.8866564659 -0.3382331071
23077 ----------------------------------------------------------------
23078 Molecular Point Group C1 NOp = 1
23079 Largest Abelian Subgroup C1 NOp = 1
23080 Nuclear Repulsion Energy = 2658.06177574 hartrees
23081 There are 103 alpha and 103 beta electrons
23082 Applying Cartesian multipole field
23083 Component Value
23084 --------- -----
23085 (2,0,0) 1.00000E-12
23086 (0,2,0) 2.00000E-11
23087 (0,0,2) -3.00000E-11
23088 Nucleus-field energy = 8.3793518745e-10 hartrees
23089 Requested basis set is def2-TZVP
23090 There are 367 shells and 893 basis functions
23091 A cutoff of 1.0D-12 yielded 44426 shell pairs
23092 There are 252356 function pairs ( 316043 Cartesian)
23093 Smallest overlap matrix eigenvalue = 7.11E-06
23094 Guess MOs from SCF MO coefficient file
23095
23096 -----------------------------------------------------------------------
23097 General SCF calculation program by
23098 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
23099 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
23100 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
23101 Bang C. Huynh
23102 -----------------------------------------------------------------------
23103 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
23104 Correlation: 1.0000 wB97X-D
23105 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
23106 Dispersion: Grimme D
23107 A restricted SCF calculation will be
23108 performed using DIIS
23109 SCF converges when DIIS error is below 1.0e-08
23110 ---------------------------------------
23111 Cycle Energy DIIS error
23112 ---------------------------------------
23113 1 -3702.2819926709 1.52e-04
23114 2 -3702.2838516006 1.95e-05
23115 3 -3702.2839303241 5.21e-06
23116 4 -3702.2839333773 4.37e-06
23117 5 -3702.2839348827 7.53e-07
23118 6 -3702.2839349407 2.67e-07
23119 7 -3702.2839349509 8.67e-08
23120 8 -3702.2839349520 2.08e-08
23121 9 -3702.2839349519 1.01e-08
23122 10 -3702.2839349521 3.33e-09 Convergence criterion met
23123 ---------------------------------------
23124 SCF time: CPU 6691.40s wall 431.00s
23125 SCF energy = -3702.28393495
23126 Total energy = -3702.28393495
23127
23128 --------------------------------------------------------------
23129
23130 Orbital Energies (a.u.)
23131 --------------------------------------------------------------
23132
23133 Alpha MOs
23134 -- Occupied --
23135 -483.04417 -62.59350 -56.38255 -56.38205 -56.38197 -46.92083
23136 -19.30418 -19.29954 -19.25089 -10.35745 -10.35423 -10.34673
23137 -10.34402 -10.31679 -10.30791 -10.30225 -10.30213 -10.29267
23138 -10.29094 -10.28925 -10.27813 -10.27796 -10.27473 -10.27326
23139 -10.27265 -10.27188 -10.22724 -8.73473 -6.54992 -6.54823
23140 -6.54802 -3.18082 -2.65485 -2.65433 -2.65415 -2.65278
23141 -2.65277 -1.91304 -1.91216 -1.90933 -1.18343 -1.17802
23142 -1.13930 -0.95278 -0.91509 -0.90148 -0.88015 -0.87056
23143 -0.86014 -0.83849 -0.83285 -0.78663 -0.78234 -0.73258
23144 -0.71889 -0.71754 -0.71228 -0.70489 -0.69415 -0.67567
23145 -0.63288 -0.62424 -0.62366 -0.61942 -0.60962 -0.60814
23146 -0.55807 -0.55707 -0.55615 -0.55044 -0.54388 -0.54149
23147 -0.52582 -0.52280 -0.52103 -0.51557 -0.51038 -0.50476
23148 -0.49137 -0.48071 -0.46720 -0.46068 -0.45824 -0.45522
23149 -0.45119 -0.44992 -0.44311 -0.43986 -0.43862 -0.42491
23150 -0.42139 -0.41739 -0.40310 -0.39220 -0.38846 -0.37324
23151 -0.35301 -0.34839 -0.32967 -0.32376 -0.32208 -0.32007
23152 -0.23871
23153 -- Virtual --
23154 0.04475 0.06605 0.07713 0.09911 0.10279 0.11535
23155 0.11739 0.12504 0.13073 0.13337 0.13660 0.14315
23156 0.14776 0.14955 0.15465 0.15640 0.15882 0.16115
23157 0.17004 0.17165 0.17691 0.18084 0.18330 0.18824
23158 0.18984 0.19524 0.19689 0.19992 0.20397 0.20523
23159 0.21008 0.21525 0.21864 0.22162 0.22885 0.23287
23160 0.23629 0.23876 0.24453 0.25037 0.25173 0.26139
23161 0.26258 0.26435 0.27038 0.27173 0.27362 0.28151
23162 0.28487 0.28876 0.29041 0.29454 0.29702 0.29999
23163 0.30881 0.31210 0.31367 0.32177 0.32600 0.32779
23164 0.33300 0.33883 0.34218 0.34503 0.35036 0.35813
23165 0.35903 0.36741 0.37300 0.37575 0.37842 0.38119
23166 0.39344 0.39434 0.40267 0.40468 0.40593 0.41272
23167 0.41712 0.42105 0.42454 0.42990 0.43308 0.43592
23168 0.44228 0.44643 0.45146 0.45636 0.45809 0.46019
23169 0.46364 0.46524 0.46834 0.47004 0.47603 0.47848
23170 0.47988 0.48375 0.48634 0.49043 0.49134 0.49454
23171 0.49496 0.50102 0.50276 0.50434 0.50877 0.51244
23172 0.51359 0.51582 0.51885 0.52049 0.52543 0.52744
23173 0.53080 0.53398 0.53541 0.53754 0.54484 0.54723
23174 0.55059 0.55197 0.55485 0.56009 0.56440 0.56816
23175 0.57277 0.57816 0.58033 0.58319 0.58439 0.58791
23176 0.59696 0.60000 0.60133 0.60719 0.60972 0.61666
23177 0.62878 0.63287 0.63731 0.64065 0.64370 0.65119
23178 0.66421 0.66507 0.67115 0.68376 0.68433 0.68916
23179 0.69242 0.70140 0.70834 0.71237 0.72498 0.73178
23180 0.73637 0.74225 0.74901 0.75770 0.75952 0.76316
23181 0.77521 0.78041 0.78195 0.78611 0.79633 0.79871
23182 0.80189 0.80935 0.81072 0.82136 0.83239 0.84285
23183 0.84590 0.84896 0.85647 0.86496 0.86732 0.87491
23184 0.87897 0.88302 0.88682 0.88906 0.90142 0.90910
23185 0.91154 0.91747 0.92020 0.92644 0.93537 0.94035
23186 0.95063 0.95325 0.96013 0.96049 0.96772 0.97218
23187 0.97699 0.98420 0.98583 0.98894 0.99651 1.00137
23188 1.00723 1.01273 1.01905 1.02208 1.03885 1.04977
23189 1.06284 1.06395 1.06684 1.07544 1.07924 1.08692
23190 1.09609 1.09793 1.11102 1.11995 1.12169 1.13009
23191 1.13465 1.14143 1.14445 1.15003 1.15950 1.16691
23192 1.17165 1.17430 1.17924 1.18713 1.19385 1.20396
23193 1.21314 1.21926 1.22229 1.22865 1.23261 1.23826
23194 1.24889 1.25507 1.26062 1.26541 1.27165 1.28435
23195 1.29113 1.29703 1.29973 1.30875 1.31022 1.31755
23196 1.32332 1.33447 1.33939 1.34912 1.35506 1.36225
23197 1.37027 1.38183 1.38301 1.38868 1.39566 1.40494
23198 1.41864 1.42316 1.42642 1.45838 1.46935 1.48211
23199 1.49421 1.50604 1.52363 1.53156 1.53946 1.54155
23200 1.55698 1.56028 1.56182 1.57227 1.57676 1.57938
23201 1.58848 1.59860 1.60065 1.60935 1.61335 1.61897
23202 1.62332 1.62903 1.63185 1.63763 1.63985 1.64632
23203 1.64972 1.65911 1.66133 1.66608 1.67188 1.67433
23204 1.67785 1.68252 1.68816 1.69294 1.69554 1.70141
23205 1.70688 1.71051 1.71220 1.71866 1.72169 1.73454
23206 1.74045 1.74458 1.75027 1.75175 1.76215 1.76557
23207 1.77219 1.77736 1.78164 1.79265 1.79587 1.79831
23208 1.80441 1.81024 1.81377 1.81878 1.82247 1.82782
23209 1.83121 1.83565 1.84594 1.85015 1.85148 1.85824
23210 1.87037 1.87329 1.87885 1.88652 1.89187 1.89492
23211 1.90810 1.91097 1.91894 1.92571 1.92972 1.93217
23212 1.93666 1.94587 1.95498 1.95840 1.96461 1.97420
23213 1.98449 1.98853 1.99093 2.01222 2.02531 2.03010
23214 2.04362 2.04598 2.05422 2.06475 2.07412 2.07859
23215 2.08584 2.09437 2.10653 2.10886 2.11110 2.12630
23216 2.13425 2.14243 2.14430 2.15517 2.15774 2.16597
23217 2.16917 2.18028 2.18823 2.19262 2.20184 2.21235
23218 2.21955 2.23027 2.24183 2.24720 2.25767 2.25971
23219 2.26252 2.26847 2.27519 2.28728 2.29031 2.30850
23220 2.31538 2.32086 2.32303 2.33343 2.34986 2.35351
23221 2.36026 2.37914 2.39321 2.39796 2.40842 2.41666
23222 2.42584 2.42819 2.43650 2.44797 2.45197 2.46666
23223 2.46835 2.47438 2.48636 2.49193 2.49527 2.50419
23224 2.51103 2.51499 2.52581 2.53230 2.53633 2.54556
23225 2.54818 2.55734 2.57175 2.57415 2.58069 2.59879
23226 2.60538 2.60957 2.61599 2.62031 2.62302 2.63714
23227 2.64033 2.64401 2.65493 2.65942 2.66191 2.66537
23228 2.67849 2.68511 2.68668 2.69492 2.69599 2.69926
23229 2.70603 2.71548 2.71859 2.72686 2.73196 2.73992
23230 2.74414 2.74613 2.75365 2.75652 2.76721 2.76810
23231 2.77569 2.78228 2.78682 2.79211 2.80030 2.80251
23232 2.81035 2.81298 2.82005 2.82183 2.82622 2.83938
23233 2.84465 2.84803 2.85234 2.85675 2.85865 2.86674
23234 2.87663 2.87983 2.88324 2.89213 2.90141 2.90300
23235 2.91019 2.91980 2.92804 2.93531 2.94942 2.94981
23236 2.95365 2.96101 2.96799 2.97421 2.98119 2.98925
23237 2.99818 2.99984 3.00543 3.02882 3.03709 3.03915
23238 3.04648 3.05576 3.06060 3.08318 3.09424 3.10378
23239 3.11433 3.12791 3.13121 3.13404 3.14156 3.14514
23240 3.16115 3.16820 3.17053 3.17348 3.19136 3.19719
23241 3.20305 3.20795 3.21557 3.22118 3.22603 3.23078
23242 3.23341 3.24198 3.24697 3.25292 3.26082 3.27166
23243 3.27557 3.28526 3.29263 3.29645 3.30049 3.30268
23244 3.30874 3.32006 3.32326 3.32514 3.33083 3.33693
23245 3.33976 3.34282 3.34784 3.35475 3.35629 3.36447
23246 3.36841 3.37707 3.38504 3.39370 3.39775 3.40578
23247 3.41182 3.42335 3.42510 3.42722 3.43121 3.43480
23248 3.43905 3.44459 3.44670 3.46383 3.46621 3.47322
23249 3.48319 3.48454 3.49860 3.50700 3.51301 3.52011
23250 3.52246 3.52567 3.53126 3.53448 3.53923 3.55304
23251 3.55869 3.56335 3.57277 3.58266 3.59284 3.59355
23252 3.60165 3.60740 3.62218 3.62532 3.63591 3.63891
23253 3.64443 3.64657 3.65728 3.66052 3.67182 3.67860
23254 3.69122 3.69554 3.70148 3.70244 3.70680 3.72468
23255 3.72741 3.74913 3.75240 3.76364 3.78119 3.78531
23256 3.79001 3.79402 3.81633 3.81755 3.83068 3.83927
23257 3.84709 3.86155 3.86688 3.86971 3.88938 3.89634
23258 3.90412 3.91832 3.92325 3.93373 3.95805 3.98040
23259 3.99958 4.01965 4.02396 4.03646 4.05211 4.05607
23260 4.06648 4.08033 4.08306 4.08919 4.09040 4.11391
23261 4.12576 4.13102 4.14812 4.16232 4.17127 4.17723
23262 4.18928 4.19493 4.22170 4.23922 4.24059 4.24862
23263 4.25854 4.26248 4.27952 4.28159 4.29108 4.30492
23264 4.30944 4.31210 4.31647 4.33317 4.33583 4.33905
23265 4.35142 4.36011 4.37122 4.38567 4.39133 4.39641
23266 4.40317 4.42038 4.43342 4.43855 4.44545 4.45101
23267 4.45432 4.46414 4.47073 4.48170 4.52721 4.55587
23268 4.58322 4.58897 4.59367 4.60695 4.61505 4.64936
23269 4.65533 4.67261 4.68442 4.70485 4.73520 4.74038
23270 4.75893 4.77704 4.79566 4.79785 4.80568 4.81637
23271 4.82519 4.84466 4.87039 4.87827 4.90311 4.95365
23272 4.96706 4.98296 4.99777 4.99995 5.01402 5.03782
23273 5.05697 5.06570 5.08529 5.16637 5.19516 5.25027
23274 5.36850 5.40769 5.41766 5.46261 5.46667 5.50472
23275 5.50639 5.51227 5.55200 5.59228 5.65789 5.72910
23276 5.74589 5.82336 5.82591 5.83980 5.86835 5.90172
23277 5.92250 5.94947 6.12194 6.14752 6.16630 6.18836
23278 6.20629 6.27456 6.38066 6.43099 6.64984 6.66009
23279 6.68113 6.70912 6.71434 6.85039 6.87237 6.91383
23280 6.91700 6.93437 6.96085 7.00913 7.04278 7.17965
23281 7.24775 7.26158 7.31819 7.34511 7.38156 7.40664
23282 7.74588 22.34254 22.41018 22.46068 22.51824 22.55679
23283 22.57960 22.61423 22.64266 22.66719 22.68450 22.72682
23284 22.75539 22.77423 22.86122 22.97809 23.01818 23.22251
23285 23.49430 44.22289 44.29327 44.49388
23286 --------------------------------------------------------------
23287
23288 Ground-State Mulliken Net Atomic Charges
23289
23290 Atom Charge (a.u.)
23291 ----------------------------------------
23292 1 Br -0.563874
23293 2 Mg 0.777806
23294 3 O -0.380884
23295 4 C -0.067405
23296 5 H 0.163924
23297 6 H 0.107846
23298 7 C -0.064101
23299 8 H 0.125292
23300 9 H 0.147861
23301 10 C -0.190804
23302 11 H 0.118179
23303 12 H 0.146650
23304 13 C -0.192919
23305 14 H 0.124749
23306 15 H 0.110518
23307 16 O -0.408064
23308 17 C -0.051765
23309 18 H 0.168903
23310 19 H 0.101047
23311 20 C -0.081815
23312 21 H 0.166821
23313 22 H 0.111214
23314 23 C -0.202181
23315 24 H 0.109522
23316 25 H 0.124047
23317 26 C -0.142168
23318 27 H 0.120542
23319 28 H 0.113578
23320 29 C -0.656457
23321 30 H 0.135639
23322 31 C -0.030968
23323 32 H 0.129268
23324 33 C 0.154126
23325 34 H 0.160898
23326 35 C 0.115308
23327 36 C -0.304460
23328 37 H 0.106677
23329 38 C -0.073461
23330 39 H 0.112762
23331 40 C -0.151898
23332 41 H 0.111710
23333 42 C -0.085836
23334 43 H 0.109852
23335 44 C -0.272979
23336 45 H 0.162130
23337 46 O -0.384135
23338 47 C -0.196718
23339 48 H 0.113830
23340 49 H 0.126066
23341 50 H 0.126125
23342 ----------------------------------------
23343 Sum of atomic charges = 0.000000
23344
23345 -----------------------------------------------------------------
23346 Cartesian Multipole Moments
23347 -----------------------------------------------------------------
23348 Charge (ESU x 10^10)
23349 0.0000
23350 Dipole Moment (Debye)
23351 X -2.2778 Y 1.6557 Z 5.6384
23352 Tot 6.3025
23353 Quadrupole Moments (Debye-Ang)
23354 XX -147.5034 XY -19.0757 YY -149.3430
23355 XZ -14.3239 YZ -5.1250 ZZ -161.1443
23356 Octopole Moments (Debye-Ang^2)
23357 XXX -37.0814 XXY 12.9171 XYY 13.4558
23358 YYY -80.4776 XXZ 68.7654 XYZ 31.9383
23359 YYZ 27.9244 XZZ 56.2652 YZZ -24.3936
23360 ZZZ 69.4728
23361 Hexadecapole Moments (Debye-Ang^3)
23362 XXXX -9300.5917 XXXY -189.0472 XXYY -1981.0360
23363 XYYY 205.7991 YYYY -2294.0362 XXXZ -627.2661
23364 XXYZ -52.5029 XYYZ -187.3056 YYYZ -36.1971
23365 XXZZ -1951.6756 XYZZ 21.8611 YYZZ -712.9452
23366 XZZZ -607.4943 YZZZ -64.1268 ZZZZ -1812.8645
23367 -----------------------------------------------------------------
23368 Calculating analytic gradient of the SCF energy
23369 Gradient of SCF Energy
23370 1 2 3 4 5 6
23371 1 -0.0000401 -0.0000230 -0.0001370 0.0000322 0.0000096 0.0000068
23372 2 0.0000022 0.0002230 -0.0000733 0.0000440 -0.0000100 -0.0000115
23373 3 0.0000138 0.0000778 -0.0000731 -0.0000082 -0.0000250 0.0000043
23374 7 8 9 10 11 12
23375 1 0.0000667 0.0000081 -0.0000304 -0.0000050 -0.0000003 0.0000206
23376 2 -0.0001101 0.0000096 -0.0000079 -0.0000549 0.0000098 -0.0000008
23377 3 0.0000982 -0.0000167 -0.0000190 0.0000295 0.0000005 -0.0000129
23378 13 14 15 16 17 18
23379 1 -0.0000119 0.0000012 -0.0000035 0.0001479 -0.0000658 -0.0000021
23380 2 0.0000812 -0.0000019 -0.0000131 -0.0001773 -0.0000914 0.0000041
23381 3 -0.0000282 0.0000006 0.0000075 -0.0000133 -0.0000701 0.0000282
23382 19 20 21 22 23 24
23383 1 0.0000049 -0.0001511 -0.0000260 0.0000207 -0.0000984 0.0000221
23384 2 0.0000197 0.0001890 -0.0000239 -0.0000394 0.0000873 -0.0000225
23385 3 0.0000210 0.0000461 0.0000045 0.0000123 0.0000841 -0.0000174
23386 25 26 27 28 29 30
23387 1 0.0000187 0.0001637 -0.0000112 -0.0000488 0.0001260 -0.0000150
23388 2 0.0000545 -0.0000374 -0.0000188 -0.0000106 0.0001589 -0.0000827
23389 3 -0.0000579 -0.0001094 0.0000228 0.0000355 -0.0001871 0.0001194
23390 31 32 33 34 35 36
23391 1 0.0000303 0.0000184 0.0000293 -0.0000218 -0.0000521 -0.0000318
23392 2 0.0001049 -0.0000173 -0.0001071 -0.0001445 -0.0000341 0.0000418
23393 3 -0.0000401 -0.0000210 0.0000419 0.0000166 -0.0000466 0.0000147
23394 37 38 39 40 41 42
23395 1 -0.0000040 0.0000251 -0.0000048 0.0000048 -0.0000027 -0.0000390
23396 2 0.0000237 0.0000070 0.0000014 -0.0000342 0.0000007 0.0000339
23397 3 -0.0000181 0.0000439 -0.0000057 -0.0000484 0.0000092 0.0000090
23398 43 44 45 46 47 48
23399 1 0.0000033 0.0000410 0.0000200 0.0000089 0.0000172 -0.0000018
23400 2 -0.0000047 -0.0000295 0.0000212 0.0000258 0.0000033 0.0000050
23401 3 0.0000018 0.0000253 -0.0000097 0.0000748 -0.0000102 0.0000025
23402 49 50
23403 1 -0.0000085 -0.0000112
23404 2 0.0000024 0.0000045
23405 3 0.0000028 -0.0000105
23406 Max gradient component = 2.230E-04
23407 RMS gradient = 5.911E-05
23408 Gradient time: CPU 1857.48 s wall 119.31 s
23409
23410 Step 51 :
23411 Energy is -3702.2839349521
23412 Maximum Tolerance Converged?
23413 Gradient 1.95260206e-04 5.00000000e-05 false
23414 Displacement 5.90047688e-02 1.20000000e-03 false
23415 Energy change 3.95152847e-06 1.00000000e-06 false
23416
23417
23418 OPTIMIZATION CYCLE: 52
23419
23420 Scaling Magnitude of Eigenvalues
23421 Minimum: -25.00000000 Maximum: 25.00000000
23422 144 Hessian Eigenvalues to form next step
23423 -0.00030185 0.00086468 0.00230469 0.00285094 0.00367536
23424 0.00391922 0.00461048 0.00819140 0.00872906 0.00968337
23425 0.01070710 0.01515533 0.01805572 0.01938007 0.02085205
23426 0.02105456 0.02188013 0.02243000 0.02288825 0.02293894
23427 0.02310741 0.02325686 0.02338469 0.02415272 0.02681975
23428 0.02685425 0.02756860 0.02907573 0.03237450 0.03385849
23429 0.03583460 0.03903136 0.03993853 0.04504401 0.04821728
23430 0.04841431 0.05073264 0.05193387 0.05308108 0.05369933
23431 0.05476918 0.05536050 0.05630108 0.05803270 0.05864901
23432 0.05888725 0.05973324 0.06213668 0.06381297 0.06403825
23433 0.06872730 0.06892470 0.06976826 0.07052892 0.07213236
23434 0.07817224 0.08243831 0.08827568 0.08888785 0.08927562
23435 0.09030543 0.09105739 0.09229702 0.09486745 0.09592507
23436 0.09862632 0.10215561 0.10480628 0.10978386 0.11336409
23437 0.11490367 0.11637719 0.12083892 0.12770842 0.13324309
23438 0.15942637 0.15996894 0.16004395 0.16081892 0.16120998
23439 0.16325594 0.16995336 0.17243880 0.17646908 0.20243337
23440 0.20924635 0.21447785 0.22002729 0.22060834 0.23230986
23441 0.23902502 0.25083340 0.26964576 0.27627440 0.27837840
23442 0.28330985 0.28555037 0.28791763 0.29845843 0.32074870
23443 0.32353339 0.32617591 0.32708622 0.32891244 0.33321865
23444 0.34169555 0.34291456 0.34376120 0.34412879 0.34458437
23445 0.34627815 0.34666487 0.34717325 0.34773833 0.34894841
23446 0.34946227 0.34983593 0.34991579 0.35002728 0.35078641
23447 0.35128590 0.35588165 0.35604019 0.35686005 0.35692297
23448 0.35701180 0.35876092 0.36158053 0.36469635 0.37480177
23449 0.37696261 0.37850913 0.39138131 0.40373973 0.41295354
23450 0.44267268 0.45138443 0.45815637 0.46713178 0.48370799
23451 0.50816711 0.51822575 0.53915676 0.61881696
23452
23453 Minimum Search taking a RFO step
23454 Searching for Lambda that minimizes along all modes
23455 Value of Lambda -0.00031378
23456 Norm of Stepsize 3.60000000
23457 RMS of Stepsize 0.30000000
23458
23459 Performing Iterative Coordinate Back-Transformation
23460
23461 Starting from Previous Position
23462
23463 iter: 0 rms: 1.3177543907e+00 maxdev: 3.2930290022e+00
23464 iter: 1 rms: 4.5315891729e-01 maxdev: 1.2319316426e+00
23465 iter: 2 rms: 3.0206950339e-02 maxdev: 9.2924928658e-02
23466 iter: 3 rms: 1.8066057855e-04 maxdev: 5.7323933767e-04
23467 iter: 4 rms: 1.0306961677e-08 maxdev: 7.8087833631e-08 Success!
23468
23469 Finished Iterative Coordinate Back-Transformation
23470 ----------------------------------------------------------------
23471 Standard Nuclear Orientation (Angstroms)
23472 I Atom X Y Z
23473 ----------------------------------------------------------------
23474 1 Br -3.7455043187 -1.0559884311 -1.9987415978
23475 2 Mg -1.6981237527 0.0339682699 -1.2098362109
23476 3 O -2.2885664116 1.2649357152 0.3557522284
23477 4 C -3.0309326640 0.7400330311 1.4721009740
23478 5 H -3.0512580829 -0.3423265341 1.4052900113
23479 6 H -2.5212485934 1.0350270376 2.3952069502
23480 7 C -2.8433150824 2.5500604095 -0.0293264229
23481 8 H -2.0543284573 3.2945226674 0.0639217633
23482 9 H -3.1465266223 2.4719155308 -1.0746431347
23483 10 C -4.3954550406 1.3774936471 1.3473793182
23484 11 H -4.9533695244 1.3636358897 2.2823901683
23485 12 H -4.9687386136 0.8556092156 0.5801252119
23486 13 C -4.0291651086 2.7870919292 0.8978020664
23487 14 H -4.8466911445 3.2965270937 0.3907538490
23488 15 H -3.7307367811 3.3948008740 1.7541158209
23489 16 O -0.9688179687 -1.3481515545 0.0859723989
23490 17 C -0.4265597382 -1.2763610491 1.4251792235
23491 18 H 0.1798860503 -0.3731217284 1.4876300800
23492 19 H -1.2618630751 -1.2014107658 2.1253026347
23493 20 C -0.7788680296 -2.6830519873 -0.4231620072
23494 21 H -0.7566920352 -2.6197720197 -1.5112489951
23495 22 H -1.6348052727 -3.3006545486 -0.1370686757
23496 23 C 0.3517205642 -2.5812784434 1.6352023071
23497 24 H -0.2324480086 -3.2740222126 2.2433105765
23498 25 H 1.3059150722 -2.4284255833 2.1308087785
23499 26 C 0.5198544054 -3.1155136079 0.2202656024
23500 27 H 1.3624254008 -2.6233141094 -0.2706530116
23501 28 H 0.6799491052 -4.1920073474 0.1819609879
23502 29 C -0.1730040377 0.9011643449 -2.4444700043
23503 30 H -0.4382804996 1.9599033799 -2.4252797683
23504 31 C 1.0718832914 0.6213141380 -1.7395826399
23505 32 H 1.6612247334 -0.2028438371 -2.1289694506
23506 33 C 1.5011200681 1.2215294451 -0.6118694038
23507 34 H -0.2170804367 0.4954660885 -3.4513585654
23508 35 C 2.7218650403 0.9262812071 0.1379468050
23509 36 C 3.7998295271 0.2163309295 -0.4105177801
23510 37 H 3.7611243448 -0.1093056131 -1.4417437653
23511 38 C 4.9314044092 -0.0574715800 0.3342232999
23512 39 H 5.7444067633 -0.6111644687 -0.1198657604
23513 40 C 5.0433646888 0.3925355073 1.6444537565
23514 41 H 5.9404260125 0.1984188900 2.2175913859
23515 42 C 3.9991037635 1.1201935859 2.1937658145
23516 43 H 4.0723681078 1.4866792060 3.2107555885
23517 44 C 2.8560071849 1.3822413082 1.4546749429
23518 45 H 2.0372317700 1.9301922421 1.9026396290
23519 46 O 0.6502958379 2.1544806068 -0.0336791077
23520 47 C 0.9806236487 3.4970982610 -0.3139679050
23521 48 H 0.2162176078 4.1252361001 0.1444164135
23522 49 H 1.9590248656 3.7606892313 0.1028237815
23523 50 H 0.9995531559 3.6760945169 -1.3937784249
23524 ----------------------------------------------------------------
23525 Molecular Point Group C1 NOp = 1
23526 Largest Abelian Subgroup C1 NOp = 1
23527 Nuclear Repulsion Energy = 2685.66014121 hartrees
23528 There are 103 alpha and 103 beta electrons
23529 Applying Cartesian multipole field
23530 Component Value
23531 --------- -----
23532 (2,0,0) 1.00000E-12
23533 (0,2,0) 2.00000E-11
23534 (0,0,2) -3.00000E-11
23535 Nucleus-field energy = 6.6649790162e-09 hartrees
23536 Requested basis set is def2-TZVP
23537 There are 367 shells and 893 basis functions
23538 A cutoff of 1.0D-12 yielded 45779 shell pairs
23539 There are 258897 function pairs ( 323654 Cartesian)
23540 Smallest overlap matrix eigenvalue = 7.72E-06
23541 Guess MOs from SCF MO coefficient file
23542
23543 -----------------------------------------------------------------------
23544 General SCF calculation program by
23545 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
23546 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
23547 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
23548 Bang C. Huynh
23549 -----------------------------------------------------------------------
23550 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
23551 Correlation: 1.0000 wB97X-D
23552 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
23553 Dispersion: Grimme D
23554 A restricted SCF calculation will be
23555 performed using DIIS
23556 SCF converges when DIIS error is below 1.0e-08
23557 ---------------------------------------
23558 Cycle Energy DIIS error
23559 ---------------------------------------
23560 1 -3700.9196703333 3.80e-03
23561 2 -3702.2091920234 6.20e-04
23562 3 -3702.2576562176 5.00e-04
23563 4 -3702.2742060874 1.19e-04
23564 5 -3702.2756560891 3.10e-05
23565 6 -3702.2757522036 7.77e-06
23566 7 -3702.2757611647 3.05e-06
23567 8 -3702.2757623934 1.17e-06
23568 9 -3702.2757625564 3.46e-07
23569 10 -3702.2757625766 1.45e-07
23570 11 -3702.2757625800 4.33e-08
23571 12 -3702.2757625807 1.56e-08
23572 13 -3702.2757625815 7.40e-09 Convergence criterion met
23573 ---------------------------------------
23574 SCF time: CPU 9665.52s wall 625.00s
23575 SCF energy = -3702.27576258
23576 Total energy = -3702.27576258
23577
23578 --------------------------------------------------------------
23579
23580 Orbital Energies (a.u.)
23581 --------------------------------------------------------------
23582
23583 Alpha MOs
23584 -- Occupied --
23585 -483.03954 -62.58888 -56.37792 -56.37742 -56.37735 -46.91805
23586 -19.30325 -19.30185 -19.25105 -10.35602 -10.35562 -10.35557
23587 -10.35325 -10.32009 -10.30692 -10.30469 -10.30251 -10.30178
23588 -10.30043 -10.28915 -10.27891 -10.27884 -10.27504 -10.27413
23589 -10.27267 -10.27166 -10.22329 -8.73010 -6.54527 -6.54361
23590 -6.54339 -3.17794 -2.65020 -2.64969 -2.64951 -2.64815
23591 -2.64815 -1.91058 -1.90895 -1.90635 -1.18399 -1.17970
23592 -1.14056 -0.95266 -0.91558 -0.91378 -0.87971 -0.87161
23593 -0.86560 -0.83869 -0.83267 -0.78733 -0.77747 -0.73135
23594 -0.72376 -0.71925 -0.71680 -0.71342 -0.69412 -0.67546
23595 -0.63756 -0.62817 -0.62397 -0.62081 -0.61333 -0.60949
23596 -0.56536 -0.55857 -0.55695 -0.55186 -0.54218 -0.54110
23597 -0.53502 -0.52321 -0.52104 -0.51768 -0.51433 -0.50525
23598 -0.49324 -0.48591 -0.47172 -0.46608 -0.45957 -0.45707
23599 -0.45341 -0.45141 -0.44773 -0.44021 -0.43895 -0.43524
23600 -0.42286 -0.41730 -0.40897 -0.39058 -0.38889 -0.37172
23601 -0.35126 -0.34784 -0.32636 -0.32481 -0.31769 -0.31573
23602 -0.23471
23603 -- Virtual --
23604 0.04595 0.06513 0.07671 0.09543 0.10095 0.10647
23605 0.11737 0.12170 0.12462 0.13040 0.13620 0.13770
23606 0.14232 0.14841 0.14983 0.15433 0.15877 0.16337
23607 0.16813 0.17243 0.17446 0.17751 0.18333 0.18452
23608 0.18870 0.19270 0.19726 0.19839 0.20046 0.20417
23609 0.20960 0.21473 0.21631 0.22425 0.22819 0.23049
23610 0.23129 0.23753 0.24262 0.24669 0.25017 0.25212
23611 0.26034 0.26235 0.27068 0.27220 0.27666 0.28170
23612 0.28476 0.29073 0.29345 0.29736 0.30033 0.30263
23613 0.30490 0.30768 0.30864 0.31157 0.31933 0.32865
23614 0.33094 0.33484 0.34394 0.34816 0.34957 0.35694
23615 0.35904 0.36259 0.36606 0.37108 0.37646 0.38190
23616 0.38282 0.39123 0.39466 0.39809 0.39991 0.41195
23617 0.41372 0.41768 0.42025 0.42557 0.42866 0.43088
23618 0.43623 0.44162 0.44570 0.44968 0.45402 0.45501
23619 0.46094 0.46292 0.46582 0.47041 0.47508 0.47929
23620 0.48065 0.48497 0.48623 0.48708 0.49212 0.49306
23621 0.49652 0.49876 0.50100 0.50780 0.50838 0.51002
23622 0.51120 0.51462 0.51955 0.52058 0.52270 0.52493
23623 0.52685 0.52976 0.53239 0.53593 0.53779 0.54278
23624 0.54865 0.55101 0.55598 0.55886 0.56431 0.56618
23625 0.56965 0.57302 0.57886 0.58012 0.58405 0.58806
23626 0.59264 0.59387 0.59546 0.60021 0.60827 0.61022
23627 0.61518 0.61973 0.63147 0.63278 0.63895 0.64792
23628 0.65237 0.65948 0.66424 0.67365 0.67999 0.68312
23629 0.69164 0.70547 0.71079 0.71430 0.71892 0.72138
23630 0.72858 0.74256 0.74381 0.74828 0.75362 0.75663
23631 0.76051 0.76802 0.77997 0.78584 0.78863 0.79221
23632 0.80808 0.80866 0.81043 0.81844 0.82273 0.83098
23633 0.83522 0.83890 0.84499 0.85698 0.85992 0.86248
23634 0.87514 0.87915 0.88699 0.88829 0.89530 0.90461
23635 0.91339 0.91541 0.92065 0.92345 0.93130 0.94128
23636 0.95205 0.95723 0.95923 0.96908 0.97079 0.97349
23637 0.98271 0.98929 0.99076 0.99822 1.00064 1.00378
23638 1.01166 1.01781 1.02217 1.03480 1.03727 1.04380
23639 1.05611 1.05986 1.07243 1.07650 1.08391 1.09003
23640 1.09083 1.09594 1.10601 1.11535 1.12566 1.12932
23641 1.13216 1.13957 1.14198 1.15665 1.15781 1.16329
23642 1.16544 1.17016 1.18278 1.18424 1.19158 1.20214
23643 1.20554 1.20861 1.21347 1.21946 1.22172 1.22854
23644 1.23633 1.24134 1.24938 1.25459 1.26651 1.27448
23645 1.28022 1.28959 1.29181 1.30167 1.30878 1.31254
23646 1.31731 1.32829 1.33673 1.33966 1.35238 1.36057
23647 1.36444 1.37140 1.37880 1.38463 1.39057 1.39518
23648 1.39991 1.41685 1.43021 1.44313 1.46089 1.47380
23649 1.49881 1.50229 1.51142 1.52841 1.53747 1.54363
23650 1.54804 1.54988 1.55192 1.56422 1.57433 1.57834
23651 1.58694 1.58882 1.59335 1.60308 1.61133 1.61165
23652 1.61737 1.62438 1.63063 1.63277 1.63735 1.63956
23653 1.64985 1.65260 1.65674 1.66435 1.66970 1.67661
23654 1.68107 1.68378 1.68623 1.69017 1.69658 1.69943
23655 1.70200 1.70529 1.71473 1.71561 1.71658 1.72645
23656 1.72758 1.74132 1.74510 1.74965 1.75388 1.75742
23657 1.77086 1.77490 1.77644 1.77896 1.78772 1.79053
23658 1.79258 1.80232 1.80972 1.81087 1.82105 1.82492
23659 1.83027 1.83580 1.84219 1.84267 1.85251 1.85414
23660 1.85852 1.86817 1.87627 1.87763 1.87972 1.89022
23661 1.89581 1.90303 1.90820 1.90862 1.91919 1.92564
23662 1.93153 1.94019 1.94511 1.95437 1.96463 1.96801
23663 1.96945 1.97728 1.99286 1.99772 2.01495 2.02039
23664 2.02783 2.04618 2.05278 2.05946 2.06519 2.06726
23665 2.07442 2.09140 2.09738 2.10573 2.10978 2.12711
23666 2.13107 2.13574 2.14194 2.15327 2.15613 2.16442
23667 2.17125 2.17670 2.18777 2.19587 2.20002 2.20414
23668 2.22321 2.22758 2.23480 2.23901 2.24926 2.25444
23669 2.26271 2.26796 2.27289 2.28517 2.29320 2.30245
23670 2.30796 2.31838 2.32548 2.33786 2.34749 2.35070
23671 2.37080 2.37748 2.38980 2.39772 2.41008 2.41980
23672 2.42317 2.42595 2.43729 2.45031 2.46140 2.46353
23673 2.47520 2.48093 2.48546 2.49002 2.49965 2.51123
23674 2.52077 2.52464 2.53091 2.53629 2.53878 2.54643
23675 2.55547 2.56018 2.56576 2.57848 2.58252 2.58874
23676 2.59717 2.60856 2.60992 2.61612 2.62056 2.62886
23677 2.64297 2.64772 2.65028 2.65523 2.66063 2.66286
23678 2.66733 2.66922 2.67769 2.68775 2.69308 2.69804
23679 2.70398 2.71153 2.71280 2.71603 2.72010 2.72770
23680 2.73318 2.73707 2.75094 2.75425 2.76133 2.76312
23681 2.77603 2.78031 2.78467 2.78612 2.79145 2.79608
23682 2.79957 2.81094 2.81379 2.82151 2.82603 2.82741
23683 2.83114 2.83868 2.84576 2.85061 2.85470 2.85806
23684 2.86496 2.87180 2.87836 2.89144 2.89456 2.90353
23685 2.90875 2.90974 2.91414 2.92716 2.93221 2.93802
23686 2.94941 2.95369 2.96538 2.97171 2.97473 2.98428
23687 2.98925 2.99168 2.99767 3.00542 3.01437 3.03412
23688 3.04058 3.05539 3.06289 3.06645 3.09132 3.09740
23689 3.10339 3.12427 3.12689 3.13378 3.13657 3.14223
23690 3.14536 3.15060 3.16491 3.17359 3.18197 3.18375
23691 3.20104 3.20844 3.21107 3.21810 3.22158 3.23013
23692 3.23323 3.23744 3.25419 3.25459 3.26013 3.26615
23693 3.27748 3.28114 3.28401 3.29159 3.29376 3.29537
23694 3.30728 3.31191 3.32044 3.32739 3.32830 3.33315
23695 3.34256 3.34328 3.34860 3.35254 3.36405 3.36575
23696 3.37031 3.37556 3.38308 3.38487 3.38856 3.39535
23697 3.40002 3.41011 3.41501 3.42831 3.43789 3.43854
23698 3.44317 3.44681 3.45016 3.45692 3.46300 3.47188
23699 3.47264 3.47894 3.48498 3.49225 3.49715 3.50239
23700 3.51095 3.51294 3.52292 3.52787 3.52942 3.54484
23701 3.55066 3.55765 3.56487 3.57055 3.57595 3.58530
23702 3.59134 3.60799 3.62549 3.63116 3.63538 3.63824
23703 3.65024 3.65316 3.66175 3.66534 3.66547 3.67567
23704 3.68237 3.68632 3.70204 3.70952 3.71451 3.72069
23705 3.72345 3.73449 3.75498 3.76317 3.77706 3.77741
23706 3.78718 3.79729 3.79946 3.80465 3.82616 3.83676
23707 3.83961 3.85337 3.85747 3.87206 3.88042 3.88803
23708 3.89684 3.90564 3.90729 3.91813 3.94608 3.96781
23709 4.01156 4.02166 4.03391 4.04156 4.05063 4.05133
23710 4.06115 4.07478 4.08570 4.08724 4.09502 4.11282
23711 4.12468 4.13063 4.13792 4.14535 4.15476 4.16508
23712 4.17768 4.18329 4.22302 4.24057 4.24231 4.24892
23713 4.25621 4.27637 4.28015 4.28416 4.29177 4.29628
23714 4.30166 4.31356 4.31605 4.32251 4.33438 4.34640
23715 4.35322 4.36030 4.37108 4.37679 4.38288 4.40357
23716 4.41016 4.42600 4.42766 4.43627 4.44384 4.45255
23717 4.45537 4.47178 4.47732 4.48205 4.52755 4.53564
23718 4.58374 4.58674 4.59096 4.61381 4.63266 4.63823
23719 4.64234 4.66212 4.69152 4.69644 4.70463 4.71202
23720 4.74057 4.76214 4.78664 4.79742 4.80232 4.80556
23721 4.81856 4.83821 4.85053 4.87218 4.91858 4.94500
23722 4.96724 4.97467 4.99182 4.99866 5.00845 5.02436
23723 5.04546 5.05146 5.06240 5.16875 5.18813 5.24384
23724 5.36207 5.39527 5.42868 5.44533 5.47119 5.49114
23725 5.51246 5.54169 5.56211 5.57658 5.63942 5.74205
23726 5.76063 5.80870 5.82841 5.83241 5.87302 5.91851
23727 5.93349 5.94099 6.12807 6.12969 6.14783 6.18867
23728 6.21222 6.27260 6.38690 6.42455 6.64552 6.67031
23729 6.69266 6.70557 6.75290 6.82538 6.86540 6.91314
23730 6.92100 6.94194 6.96334 7.01738 7.06234 7.18494
23731 7.25682 7.26593 7.34447 7.36173 7.38211 7.41925
23732 7.73594 22.28154 22.41908 22.43664 22.52581 22.55008
23733 22.58901 22.60501 22.62505 22.62662 22.68331 22.71261
23734 22.73883 22.75691 22.84859 22.94833 22.98821 23.21246
23735 23.48276 44.25461 44.29316 44.45353
23736 --------------------------------------------------------------
23737
23738 Ground-State Mulliken Net Atomic Charges
23739
23740 Atom Charge (a.u.)
23741 ----------------------------------------
23742 1 Br -0.567839
23743 2 Mg 0.844518
23744 3 O -0.378718
23745 4 C -0.083037
23746 5 H 0.137590
23747 6 H 0.111006
23748 7 C -0.052038
23749 8 H 0.108297
23750 9 H 0.146051
23751 10 C -0.175907
23752 11 H 0.116608
23753 12 H 0.149198
23754 13 C -0.203597
23755 14 H 0.125823
23756 15 H 0.111963
23757 16 O -0.375347
23758 17 C -0.104197
23759 18 H 0.156110
23760 19 H 0.105236
23761 20 C -0.095071
23762 21 H 0.163219
23763 22 H 0.134649
23764 23 C -0.179947
23765 24 H 0.114204
23766 25 H 0.133151
23767 26 C -0.172624
23768 27 H 0.125214
23769 28 H 0.121346
23770 29 C -0.660670
23771 30 H 0.137947
23772 31 C -0.048075
23773 32 H 0.105412
23774 33 C 0.157063
23775 34 H 0.149510
23776 35 C 0.124615
23777 36 C -0.296339
23778 37 H 0.118793
23779 38 C -0.085608
23780 39 H 0.111406
23781 40 C -0.146083
23782 41 H 0.112019
23783 42 C -0.096602
23784 43 H 0.108457
23785 44 C -0.257827
23786 45 H 0.147706
23787 46 O -0.364044
23788 47 C -0.195485
23789 48 H 0.100963
23790 49 H 0.130359
23791 50 H 0.130620
23792 ----------------------------------------
23793 Sum of atomic charges = 0.000000
23794
23795 -----------------------------------------------------------------
23796 Cartesian Multipole Moments
23797 -----------------------------------------------------------------
23798 Charge (ESU x 10^10)
23799 0.0000
23800 Dipole Moment (Debye)
23801 X 0.4249 Y 0.6362 Z 5.9703
23802 Tot 6.0192
23803 Quadrupole Moments (Debye-Ang)
23804 XX -169.2694 XY -20.2441 YY -140.3943
23805 XZ -19.7768 YZ -1.5910 ZZ -160.6489
23806 Octopole Moments (Debye-Ang^2)
23807 XXX 161.3267 XXY 5.1212 XYY 13.8211
23808 YYY -119.3021 XXZ 86.2315 XYZ 20.8920
23809 YYZ 15.5474 XZZ 67.4703 YZZ -36.4958
23810 ZZZ 64.8842
23811 Hexadecapole Moments (Debye-Ang^3)
23812 XXXX -8028.7563 XXXY -428.9561 XXYY -1840.8911
23813 XYYY -112.1566 YYYY -2878.0063 XXXZ -814.8273
23814 XXYZ -69.8124 XYYZ -213.3976 YYYZ -129.2933
23815 XXZZ -1705.4888 XYZZ -52.8747 YYZZ -847.3869
23816 XZZZ -627.8305 YZZZ -90.2205 ZZZZ -2036.2710
23817 -----------------------------------------------------------------
23818 Calculating analytic gradient of the SCF energy
23819 Gradient of SCF Energy
23820 1 2 3 4 5 6
23821 1 0.0007445 0.0001213 0.0048135 0.0010874 0.0003245 0.0000776
23822 2 -0.0013578 -0.0019558 0.0007531 -0.0036047 0.0017324 -0.0000537
23823 3 -0.0014253 -0.0002401 -0.0006640 0.0001742 0.0032339 0.0002625
23824 7 8 9 10 11 12
23825 1 -0.0030033 -0.0000384 0.0006752 0.0006116 0.0000214 0.0002961
23826 2 0.0029480 0.0001185 -0.0007966 -0.0002100 0.0004772 -0.0000841
23827 3 -0.0009549 0.0003488 0.0005896 -0.0017925 -0.0000803 0.0003610
23828 13 14 15 16 17 18
23829 1 0.0009735 -0.0003980 -0.0001197 -0.0032476 0.0020161 -0.0012486
23830 2 -0.0017847 -0.0001592 0.0001736 0.0073062 0.0008767 0.0008064
23831 3 0.0012270 0.0003704 0.0001166 -0.0056395 -0.0006521 0.0013809
23832 19 20 21 22 23 24
23833 1 -0.0024007 -0.0009782 -0.0007504 -0.0010022 -0.0006883 0.0001488
23834 2 -0.0009342 -0.0024431 0.0000260 0.0003087 -0.0024380 0.0001384
23835 3 0.0002835 0.0035624 -0.0003456 -0.0010381 -0.0009487 0.0007912
23836 25 26 27 28 29 30
23837 1 -0.0008492 -0.0000718 0.0009748 0.0010780 -0.0011320 0.0009888
23838 2 -0.0026405 0.0023633 -0.0000589 0.0000542 0.0004271 -0.0004341
23839 3 -0.0010495 0.0023905 0.0005110 -0.0001247 -0.0059996 0.0020908
23840 31 32 33 34 35 36
23841 1 0.0039693 -0.0025263 0.0016885 -0.0017845 -0.0023265 0.0017773
23842 2 0.0002537 0.0000821 0.0018603 -0.0013972 -0.0006837 0.0004334
23843 3 0.0036270 -0.0015662 0.0025929 0.0010663 -0.0011969 0.0000110
23844 37 38 39 40 41 42
23845 1 0.0006712 -0.0001146 -0.0000939 0.0005377 0.0000112 -0.0004715
23846 2 0.0000174 -0.0003380 -0.0001300 -0.0008607 0.0004739 0.0008134
23847 3 0.0005193 -0.0008914 -0.0001106 0.0006912 -0.0002405 0.0000334
23848 43 44 45 46 47 48
23849 1 0.0000590 0.0003840 -0.0004660 0.0015094 -0.0020110 -0.0001389
23850 2 -0.0000710 0.0022020 -0.0005516 -0.0018737 0.0012563 -0.0001901
23851 3 -0.0000017 -0.0006842 0.0002775 -0.0016651 0.0011381 -0.0003655
23852 49 50
23853 1 0.0001149 0.0001863
23854 2 -0.0004790 -0.0003717
23855 3 -0.0000489 0.0000749
23856 Max gradient component = 7.306E-03
23857 RMS gradient = 1.618E-03
23858 Gradient time: CPU 1903.03 s wall 122.29 s
23859
23860 Step 52 :
23861 Energy is -3702.2757625815
23862 Maximum Tolerance Converged?
23863 Gradient 1.41937550e-02 5.00000000e-05 false
23864 Displacement 1.42088090e+00 1.20000000e-03 false
23865 Energy change 8.17237058e-03 1.00000000e-06 false
23866
23867
23868 OPTIMIZATION CYCLE: 53
23869
23870 Scaling Magnitude of Eigenvalues
23871 Minimum: -25.00000000 Maximum: 25.00000000
23872 144 Hessian Eigenvalues to form next step
23873 0.00050427 0.00195908 0.00259661 0.00295626 0.00368308
23874 0.00397855 0.00462645 0.00830947 0.00882286 0.00968656
23875 0.01073244 0.01519222 0.01809063 0.01974503 0.02092135
23876 0.02105522 0.02190895 0.02243557 0.02292897 0.02301455
23877 0.02311697 0.02326683 0.02340079 0.02442768 0.02684297
23878 0.02697578 0.02766247 0.02922221 0.03237536 0.03423316
23879 0.03595805 0.03917386 0.04052210 0.04504816 0.04841426
23880 0.04907321 0.05121569 0.05198807 0.05350275 0.05371816
23881 0.05477588 0.05542566 0.05632289 0.05803413 0.05879996
23882 0.05888745 0.05991641 0.06218603 0.06384246 0.06404012
23883 0.06874680 0.06895161 0.06978262 0.07053065 0.07236380
23884 0.07829777 0.08412123 0.08831788 0.08896619 0.08929352
23885 0.09030662 0.09113039 0.09302399 0.09510488 0.09597157
23886 0.09883293 0.10217274 0.10487026 0.10978455 0.11345125
23887 0.11494284 0.11702278 0.12101822 0.12779208 0.13440775
23888 0.15943084 0.15997191 0.16004550 0.16082446 0.16121541
23889 0.16329282 0.17032874 0.17375194 0.17647175 0.20249211
23890 0.20925442 0.21460610 0.22003318 0.22063222 0.23316186
23891 0.23916524 0.25095408 0.26968020 0.27627473 0.28016360
23892 0.28379049 0.28604521 0.28791864 0.29847434 0.32105712
23893 0.32360578 0.32618899 0.32718989 0.32941744 0.33322825
23894 0.34290561 0.34299398 0.34401314 0.34458363 0.34487673
23895 0.34628107 0.34673794 0.34720878 0.34781511 0.34895586
23896 0.34946228 0.34983790 0.34992069 0.35002774 0.35079007
23897 0.35129331 0.35589914 0.35604845 0.35686011 0.35692351
23898 0.35701269 0.35879528 0.36172156 0.36469666 0.37552965
23899 0.37696575 0.37851003 0.39211226 0.40406205 0.41313855
23900 0.44268153 0.45281660 0.45820767 0.46726095 0.48949869
23901 0.50847928 0.52477264 0.53917999 0.62003818
23902
23903 Minimum Search taking a RFO step
23904 Searching for Lambda that minimizes along all modes
23905 Value of Lambda -0.00858482
23906 Norm of Stepsize 0.61338864
23907 RMS of Stepsize 0.05111572
23908
23909 Performing Iterative Coordinate Back-Transformation
23910
23911 Starting from Previous Position
23912
23913 iter: 0 rms: 3.2188222038e-01 maxdev: 8.4841557854e-01
23914 iter: 1 rms: 1.8920321066e-02 maxdev: 6.0351247604e-02
23915 iter: 2 rms: 6.4792642937e-05 maxdev: 2.2191921744e-04
23916 iter: 3 rms: 1.3071100100e-09 maxdev: 5.0651122639e-09 Success!
23917
23918 Finished Iterative Coordinate Back-Transformation
23919 ----------------------------------------------------------------
23920 Standard Nuclear Orientation (Angstroms)
23921 I Atom X Y Z
23922 ----------------------------------------------------------------
23923 1 Br -3.7574491492 -1.1517713730 -1.9759926047
23924 2 Mg -1.7654383467 0.0111259091 -1.1607311047
23925 3 O -2.5177349888 1.2122821914 0.3559322144
23926 4 C -3.3846446154 0.6568523409 1.3605626418
23927 5 H -3.4237803452 -0.4198155145 1.2091368821
23928 6 H -2.9632802935 0.8809120675 2.3456252067
23929 7 C -2.9998851551 2.5209438391 -0.0264218479
23930 8 H -2.2072447908 3.2408632739 0.1720949286
23931 9 H -3.2023019279 2.5018735080 -1.0994590038
23932 10 C -4.7135653116 1.3455266483 1.1371140872
23933 11 H -5.3615961176 1.3017036428 2.0108717420
23934 12 H -5.2224879334 0.8801760325 0.2911756285
23935 13 C -4.2647766146 2.7623679422 0.7892121379
23936 14 H -5.0093386645 3.3206501045 0.2249095958
23937 15 H -4.0342879614 3.3238717128 1.6961992274
23938 16 O -0.9293510010 -1.3238490221 0.1507641129
23939 17 C -0.3612859441 -1.1066819634 1.4602709887
23940 18 H 0.1625306476 -0.1522609618 1.4293062782
23941 19 H -1.1715850936 -1.0522740302 2.1879401278
23942 20 C -0.6064338329 -2.6511945537 -0.2989859345
23943 21 H -0.6159399757 -2.6465515887 -1.3882984016
23944 22 H -1.3792475183 -3.3415127345 0.0500411996
23945 23 C 0.5588481524 -2.3022551955 1.7206712174
23946 24 H 0.0734197887 -3.0123305777 2.3914963243
23947 25 H 1.5021173385 -2.0022108428 2.1707046834
23948 26 C 0.7400456867 -2.9180729214 0.3327463337
23949 27 H 1.5173923279 -2.3866538535 -0.2164273094
23950 28 H 0.9943749997 -3.9762431124 0.3602270201
23951 29 C -0.2431186657 1.0118172367 -2.3098567681
23952 30 H -0.5327837575 2.0631831179 -2.2381761345
23953 31 C 1.0166082606 0.7038387213 -1.6578703290
23954 32 H 1.5946533762 -0.1072877076 -2.0910328250
23955 33 C 1.5247649182 1.2445310179 -0.5355213285
23956 34 H -0.2687597639 0.6781422310 -3.3453168548
23957 35 C 2.7725422652 0.8580795543 0.1291597108
23958 36 C 3.7525856532 0.0819838007 -0.5030783833
23959 37 H 3.6226879556 -0.2090604063 -1.5376346921
23960 38 C 4.9017244096 -0.3030642225 0.1613175184
23961 39 H 5.6388250100 -0.9039519804 -0.3575363587
23962 40 C 5.1274469712 0.0910641542 1.4739669616
23963 41 H 6.0347519363 -0.2002223899 1.9870860205
23964 42 C 4.1807372933 0.8795459381 2.1067692892
23965 43 H 4.3431375541 1.2068411030 3.1268046374
23966 44 C 3.0222571809 1.2575963346 1.4466040666
23967 45 H 2.2849440575 1.8627736367 1.9572488545
23968 46 O 0.7697673954 2.2123866963 0.1179966408
23969 47 C 1.1662431755 3.5334868581 -0.1852224687
23970 48 H 0.5028682486 4.2081417141 0.3570455985
23971 49 H 2.1987605294 3.7198345847 0.1295300352
23972 50 H 1.0867287553 3.7301539168 -1.2589698261
23973 ----------------------------------------------------------------
23974 Molecular Point Group C1 NOp = 1
23975 Largest Abelian Subgroup C1 NOp = 1
23976 Nuclear Repulsion Energy = 2673.23416402 hartrees
23977 There are 103 alpha and 103 beta electrons
23978 Applying Cartesian multipole field
23979 Component Value
23980 --------- -----
23981 (2,0,0) 1.00000E-12
23982 (0,2,0) 2.00000E-11
23983 (0,0,2) -3.00000E-11
23984 Nucleus-field energy = 8.0859072059e-09 hartrees
23985 Requested basis set is def2-TZVP
23986 There are 367 shells and 893 basis functions
23987 A cutoff of 1.0D-12 yielded 45516 shell pairs
23988 There are 258136 function pairs ( 323010 Cartesian)
23989 Smallest overlap matrix eigenvalue = 7.53E-06
23990 Guess MOs from SCF MO coefficient file
23991
23992 -----------------------------------------------------------------------
23993 General SCF calculation program by
23994 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
23995 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
23996 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
23997 Bang C. Huynh
23998 -----------------------------------------------------------------------
23999 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
24000 Correlation: 1.0000 wB97X-D
24001 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
24002 Dispersion: Grimme D
24003 A restricted SCF calculation will be
24004 performed using DIIS
24005 SCF converges when DIIS error is below 1.0e-08
24006 ---------------------------------------
24007 Cycle Energy DIIS error
24008 ---------------------------------------
24009 1 -3702.2085153044 8.50e-04
24010 2 -3702.2775426028 1.25e-04
24011 3 -3702.2807741675 5.29e-05
24012 4 -3702.2809686580 3.54e-05
24013 5 -3702.2810703082 4.59e-06
24014 6 -3702.2810729177 1.62e-06
24015 7 -3702.2810733555 4.15e-07
24016 8 -3702.2810733805 1.65e-07
24017 9 -3702.2810733838 6.40e-08
24018 10 -3702.2810733841 2.08e-08
24019 11 -3702.2810733839 5.74e-09 Convergence criterion met
24020 ---------------------------------------
24021 SCF time: CPU 7892.16s wall 510.00s
24022 SCF energy = -3702.28107338
24023 Total energy = -3702.28107338
24024
24025 --------------------------------------------------------------
24026
24027 Orbital Energies (a.u.)
24028 --------------------------------------------------------------
24029
24030 Alpha MOs
24031 -- Occupied --
24032 -483.04106 -62.59040 -56.37945 -56.37894 -56.37887 -46.92034
24033 -19.30316 -19.30143 -19.25079 -10.35561 -10.35491 -10.35231
24034 -10.35191 -10.31852 -10.30679 -10.30198 -10.30163 -10.30060
24035 -10.30023 -10.28969 -10.27947 -10.27923 -10.27558 -10.27456
24036 -10.27306 -10.27131 -10.22515 -8.73163 -6.54682 -6.54513
24037 -6.54492 -3.18003 -2.65174 -2.65123 -2.65106 -2.64967
24038 -2.64967 -1.91248 -1.91118 -1.90844 -1.18399 -1.18076
24039 -1.13910 -0.95373 -0.91474 -0.91026 -0.88048 -0.87024
24040 -0.86570 -0.83928 -0.83319 -0.78670 -0.77903 -0.73283
24041 -0.72019 -0.71810 -0.71606 -0.71221 -0.69505 -0.67634
24042 -0.63504 -0.62703 -0.62354 -0.62093 -0.61349 -0.60962
24043 -0.56232 -0.55760 -0.55632 -0.55154 -0.54191 -0.54057
24044 -0.53290 -0.52359 -0.52052 -0.51603 -0.51446 -0.50556
24045 -0.49325 -0.48413 -0.47130 -0.46276 -0.45993 -0.45657
24046 -0.45405 -0.45056 -0.44815 -0.44100 -0.43826 -0.43275
24047 -0.42207 -0.41826 -0.40743 -0.39057 -0.38741 -0.37363
24048 -0.35144 -0.34782 -0.32806 -0.32542 -0.31901 -0.31738
24049 -0.23685
24050 -- Virtual --
24051 0.04561 0.06473 0.07727 0.09648 0.10171 0.10912
24052 0.11828 0.12115 0.12710 0.12898 0.13745 0.13765
24053 0.14356 0.14832 0.15027 0.15468 0.15681 0.16490
24054 0.16720 0.17188 0.17307 0.17979 0.18179 0.18465
24055 0.18856 0.19299 0.19771 0.19867 0.20203 0.20482
24056 0.20957 0.21349 0.21882 0.22449 0.22809 0.23088
24057 0.23380 0.23734 0.24196 0.24380 0.24832 0.25141
24058 0.25797 0.26398 0.27070 0.27206 0.27429 0.28144
24059 0.28382 0.28840 0.29135 0.29531 0.29719 0.30027
24060 0.30600 0.30788 0.30929 0.31357 0.32103 0.32769
24061 0.33404 0.33637 0.34453 0.34837 0.35240 0.35678
24062 0.36111 0.36459 0.36929 0.37368 0.37616 0.38004
24063 0.38484 0.38711 0.38754 0.39875 0.40088 0.41241
24064 0.41644 0.41847 0.42067 0.42802 0.43436 0.43703
24065 0.43826 0.44051 0.44633 0.45031 0.45353 0.45792
24066 0.46100 0.46347 0.46772 0.46810 0.47004 0.47805
24067 0.48017 0.48254 0.48633 0.48842 0.49124 0.49397
24068 0.49575 0.49783 0.50306 0.50528 0.50598 0.50958
24069 0.51287 0.51756 0.51892 0.52331 0.52365 0.52445
24070 0.53055 0.53293 0.53393 0.54047 0.54271 0.54729
24071 0.55140 0.55402 0.55774 0.55973 0.56109 0.56583
24072 0.56780 0.57266 0.57554 0.57938 0.58356 0.58767
24073 0.59139 0.59408 0.59650 0.60150 0.60429 0.61305
24074 0.61369 0.62437 0.62770 0.63257 0.63915 0.64596
24075 0.65206 0.65812 0.66760 0.67203 0.67728 0.68540
24076 0.68963 0.70300 0.70454 0.71169 0.71630 0.72079
24077 0.73114 0.74250 0.74596 0.75178 0.75535 0.76310
24078 0.76549 0.77034 0.78018 0.78299 0.78557 0.79572
24079 0.80353 0.80816 0.81225 0.81868 0.82567 0.82964
24080 0.83268 0.84171 0.85002 0.85571 0.85869 0.87176
24081 0.87277 0.87741 0.88318 0.88794 0.89647 0.90442
24082 0.91373 0.91575 0.92164 0.92606 0.93049 0.93973
24083 0.94935 0.95527 0.95848 0.96523 0.97192 0.98098
24084 0.98194 0.98961 0.99223 0.99550 0.99902 1.00203
24085 1.00740 1.01170 1.02078 1.03223 1.03496 1.04395
24086 1.05722 1.06336 1.07164 1.07731 1.07942 1.08814
24087 1.09311 1.10006 1.10720 1.11368 1.12573 1.13060
24088 1.13245 1.14000 1.14874 1.15147 1.15540 1.15723
24089 1.16515 1.17453 1.18110 1.18897 1.19526 1.20052
24090 1.20288 1.20570 1.21242 1.21938 1.22867 1.23166
24091 1.24011 1.24870 1.25278 1.25777 1.27547 1.27939
24092 1.28148 1.29089 1.29370 1.29988 1.30636 1.31469
24093 1.32118 1.32788 1.32999 1.33742 1.35250 1.35853
24094 1.36730 1.37039 1.38488 1.39159 1.39493 1.39692
24095 1.40860 1.42565 1.43633 1.43785 1.46327 1.47672
24096 1.49882 1.51255 1.51530 1.53303 1.53822 1.54415
24097 1.54618 1.55561 1.56265 1.56587 1.57278 1.58015
24098 1.58754 1.59207 1.59526 1.60776 1.61561 1.61764
24099 1.62097 1.62311 1.62963 1.63416 1.63900 1.64144
24100 1.64881 1.65275 1.65512 1.66080 1.66704 1.67221
24101 1.67417 1.68107 1.68520 1.68698 1.69588 1.69845
24102 1.70422 1.70858 1.71385 1.71904 1.72267 1.72430
24103 1.73753 1.74271 1.74783 1.75153 1.75878 1.76507
24104 1.76878 1.77612 1.77997 1.78387 1.79050 1.79647
24105 1.79977 1.80089 1.80597 1.81508 1.82197 1.82910
24106 1.83171 1.83978 1.84391 1.85015 1.85191 1.85584
24107 1.86105 1.86566 1.87135 1.87714 1.88044 1.89134
24108 1.89842 1.90246 1.90931 1.91366 1.91646 1.92252
24109 1.92933 1.94014 1.94369 1.94712 1.95273 1.96345
24110 1.96631 1.98860 1.99323 2.00492 2.01696 2.01933
24111 2.02339 2.04070 2.04789 2.06440 2.06478 2.06994
24112 2.08158 2.08978 2.09189 2.10210 2.10763 2.12554
24113 2.12664 2.14333 2.14755 2.15302 2.15812 2.16755
24114 2.17223 2.17773 2.18709 2.19500 2.19815 2.20565
24115 2.21928 2.23230 2.24045 2.24232 2.24887 2.25477
24116 2.26394 2.27015 2.27321 2.28098 2.28715 2.29677
24117 2.31030 2.31867 2.32872 2.33542 2.35006 2.35453
24118 2.36465 2.37299 2.38909 2.40439 2.41524 2.41613
24119 2.42590 2.43224 2.44776 2.45214 2.45678 2.46357
24120 2.47329 2.47951 2.48553 2.48692 2.49524 2.50806
24121 2.51058 2.51566 2.52167 2.52906 2.53465 2.54249
24122 2.54510 2.56088 2.56521 2.57714 2.58314 2.58505
24123 2.59549 2.60325 2.61179 2.61907 2.62820 2.62946
24124 2.63876 2.64623 2.65362 2.65402 2.66040 2.66601
24125 2.67341 2.67588 2.68447 2.68607 2.69388 2.69754
24126 2.70156 2.70549 2.71510 2.71957 2.72649 2.72875
24127 2.73239 2.73964 2.74795 2.75597 2.76075 2.76428
24128 2.77529 2.77930 2.78485 2.78872 2.79342 2.79601
24129 2.79893 2.80924 2.81595 2.81980 2.82475 2.82795
24130 2.83184 2.84536 2.84803 2.84884 2.85432 2.86315
24131 2.87099 2.87491 2.88012 2.88906 2.89648 2.89856
24132 2.90415 2.90712 2.91869 2.92817 2.93416 2.94384
24133 2.95035 2.95279 2.95819 2.96961 2.97140 2.98236
24134 2.98966 2.99063 2.99668 3.00501 3.00887 3.03342
24135 3.04459 3.05361 3.05827 3.07144 3.09003 3.09566
24136 3.10871 3.12155 3.13244 3.13554 3.13981 3.14418
24137 3.14803 3.15301 3.16587 3.17140 3.18109 3.18546
24138 3.20049 3.20454 3.20983 3.21355 3.22644 3.22975
24139 3.23151 3.23715 3.25208 3.25406 3.26068 3.26865
24140 3.27332 3.27924 3.28253 3.28820 3.29578 3.30193
24141 3.31052 3.31460 3.32606 3.32856 3.33044 3.33301
24142 3.33718 3.34497 3.35357 3.35480 3.35883 3.36778
24143 3.37156 3.37335 3.38041 3.38705 3.39101 3.40198
24144 3.40319 3.40414 3.41655 3.42791 3.43433 3.44022
24145 3.44199 3.44446 3.44711 3.45477 3.46155 3.46850
24146 3.47756 3.48290 3.48501 3.49182 3.49605 3.50306
24147 3.51182 3.52049 3.52596 3.53042 3.53356 3.54282
24148 3.55236 3.56253 3.56584 3.56678 3.57555 3.58692
24149 3.59036 3.60928 3.62738 3.63023 3.63499 3.64068
24150 3.65109 3.65547 3.66089 3.66335 3.66695 3.67515
24151 3.68118 3.68917 3.70197 3.70699 3.71117 3.72156
24152 3.72378 3.73550 3.75325 3.76161 3.77686 3.78376
24153 3.78733 3.79650 3.80040 3.80357 3.82161 3.83197
24154 3.84755 3.85920 3.86450 3.87069 3.87648 3.88874
24155 3.90276 3.90765 3.91111 3.91886 3.93670 3.97459
24156 4.00723 4.02088 4.03259 4.04448 4.04951 4.05793
24157 4.06122 4.07541 4.08619 4.08904 4.09675 4.11744
24158 4.12197 4.13049 4.14383 4.15054 4.15717 4.16032
24159 4.17800 4.18267 4.22429 4.23377 4.24287 4.24613
24160 4.25341 4.27693 4.28069 4.28375 4.28991 4.30096
24161 4.30491 4.30999 4.31571 4.32436 4.33458 4.34054
24162 4.35322 4.35877 4.36457 4.37970 4.38264 4.39026
24163 4.41124 4.41951 4.42899 4.43236 4.44550 4.44902
24164 4.45451 4.46685 4.47657 4.47976 4.51874 4.54916
24165 4.58349 4.58853 4.59572 4.60596 4.62939 4.63380
24166 4.64574 4.66332 4.68865 4.70128 4.70416 4.72494
24167 4.73627 4.76928 4.78692 4.79976 4.80333 4.80921
24168 4.82209 4.83907 4.85516 4.88142 4.91572 4.95377
24169 4.96640 4.97804 4.99281 5.00152 5.01313 5.02041
24170 5.02684 5.04862 5.06209 5.16843 5.18788 5.24315
24171 5.36409 5.40399 5.41957 5.45052 5.47155 5.49568
24172 5.51308 5.53449 5.55819 5.57807 5.64272 5.74073
24173 5.75516 5.81938 5.83321 5.83943 5.87210 5.91983
24174 5.93050 5.94204 6.12882 6.13693 6.14360 6.19232
24175 6.19987 6.26772 6.38217 6.42896 6.64606 6.66695
24176 6.68533 6.69869 6.74016 6.83181 6.85830 6.90997
24177 6.91891 6.93124 6.95593 7.01883 7.05556 7.17908
24178 7.25880 7.26830 7.33230 7.35242 7.36310 7.40007
24179 7.72417 22.29189 22.42683 22.43340 22.52077 22.55013
24180 22.58843 22.61089 22.62441 22.64005 22.68267 22.71182
24181 22.74409 22.76199 22.86588 22.95835 22.99977 23.21500
24182 23.48687 44.24701 44.28205 44.45596
24183 --------------------------------------------------------------
24184
24185 Ground-State Mulliken Net Atomic Charges
24186
24187 Atom Charge (a.u.)
24188 ----------------------------------------
24189 1 Br -0.565621
24190 2 Mg 0.839033
24191 3 O -0.381847
24192 4 C -0.093806
24193 5 H 0.162105
24194 6 H 0.111790
24195 7 C -0.069116
24196 8 H 0.125916
24197 9 H 0.142954
24198 10 C -0.181026
24199 11 H 0.117665
24200 12 H 0.148228
24201 13 C -0.198122
24202 14 H 0.124857
24203 15 H 0.111375
24204 16 O -0.385254
24205 17 C -0.091824
24206 18 H 0.151154
24207 19 H 0.106671
24208 20 C -0.089191
24209 21 H 0.158400
24210 22 H 0.126462
24211 23 C -0.188004
24212 24 H 0.114604
24213 25 H 0.138411
24214 26 C -0.169489
24215 27 H 0.122627
24216 28 H 0.120042
24217 29 C -0.648382
24218 30 H 0.137436
24219 31 C -0.038089
24220 32 H 0.101667
24221 33 C 0.151611
24222 34 H 0.151240
24223 35 C 0.131097
24224 36 C -0.311961
24225 37 H 0.118730
24226 38 C -0.079208
24227 39 H 0.111823
24228 40 C -0.149157
24229 41 H 0.112259
24230 42 C -0.090065
24231 43 H 0.109356
24232 44 C -0.259251
24233 45 H 0.145235
24234 46 O -0.367809
24235 47 C -0.199649
24236 48 H 0.107395
24237 49 H 0.128829
24238 50 H 0.127899
24239 ----------------------------------------
24240 Sum of atomic charges = 0.000000
24241
24242 -----------------------------------------------------------------
24243 Cartesian Multipole Moments
24244 -----------------------------------------------------------------
24245 Charge (ESU x 10^10)
24246 0.0000
24247 Dipole Moment (Debye)
24248 X 0.2432 Y 0.9738 Z 5.7077
24249 Tot 5.7953
24250 Quadrupole Moments (Debye-Ang)
24251 XX -166.3494 XY -21.5145 YY -142.2391
24252 XZ -19.1711 YZ -2.1968 ZZ -160.1016
24253 Octopole Moments (Debye-Ang^2)
24254 XXX 142.2723 XXY 14.6709 XYY 20.5404
24255 YYY -102.3143 XXZ 86.3480 XYZ 22.9758
24256 YYZ 15.8094 XZZ 68.8579 YZZ -32.9051
24257 ZZZ 57.7820
24258 Hexadecapole Moments (Debye-Ang^3)
24259 XXXX -8463.0767 XXXY -382.3077 XXYY -1893.4534
24260 XYYY -22.6111 YYYY -2766.7722 XXXZ -812.4281
24261 XXYZ -69.5169 XYYZ -213.8646 YYYZ -105.3929
24262 XXZZ -1758.7747 XYZZ -27.2095 YYZZ -813.3676
24263 XZZZ -623.5271 YZZZ -75.9525 ZZZZ -1906.4577
24264 -----------------------------------------------------------------
24265 Calculating analytic gradient of the SCF energy
24266 Gradient of SCF Energy
24267 1 2 3 4 5 6
24268 1 0.0001110 -0.0013072 0.0019921 0.0007386 -0.0003350 0.0001055
24269 2 -0.0004572 -0.0003810 -0.0003789 0.0009701 0.0010404 0.0001277
24270 3 -0.0007626 -0.0002318 -0.0003190 0.0006423 0.0003781 0.0002102
24271 7 8 9 10 11 12
24272 1 -0.0024867 -0.0004310 0.0003219 0.0000953 -0.0001474 -0.0000178
24273 2 -0.0013860 0.0000228 0.0002064 0.0000110 0.0000013 0.0001385
24274 3 0.0005856 0.0002537 0.0000783 -0.0003093 -0.0001335 -0.0001844
24275 13 14 15 16 17 18
24276 1 0.0000500 -0.0000997 -0.0000757 0.0007284 -0.0012173 -0.0008250
24277 2 -0.0001573 0.0000366 0.0000604 0.0028128 -0.0004993 0.0000719
24278 3 0.0004271 0.0001605 -0.0000314 -0.0020207 0.0011521 0.0003295
24279 19 20 21 22 23 24
24280 1 0.0007676 0.0010627 -0.0006738 -0.0001134 -0.0004322 -0.0000651
24281 2 -0.0007004 -0.0011294 -0.0004583 0.0002820 -0.0004969 0.0003886
24282 3 0.0001863 0.0005272 0.0000273 -0.0001056 0.0003748 0.0001210
24283 25 26 27 28 29 30
24284 1 -0.0004714 -0.0008152 -0.0007978 0.0006121 0.0018806 -0.0006404
24285 2 -0.0012474 -0.0001446 -0.0005838 0.0001202 0.0000163 -0.0002205
24286 3 0.0001084 -0.0002528 0.0005094 -0.0003957 -0.0016690 0.0002171
24287 31 32 33 34 35 36
24288 1 -0.0015754 0.0005503 0.0017136 0.0003158 -0.0003791 0.0002662
24289 2 0.0013458 0.0008861 -0.0017854 -0.0010005 0.0010288 0.0006225
24290 3 0.0006018 -0.0000925 0.0007358 0.0005120 -0.0008404 0.0003100
24291 37 38 39 40 41 42
24292 1 -0.0001027 -0.0003072 -0.0000847 0.0000041 0.0000312 -0.0003031
24293 2 0.0000401 0.0001608 -0.0000302 -0.0000633 0.0001325 0.0000156
24294 3 -0.0000721 0.0000656 -0.0000306 0.0000967 -0.0000616 -0.0003058
24295 43 44 45 46 47 48
24296 1 0.0000507 0.0012330 0.0000706 0.0012998 -0.0004944 0.0000889
24297 2 0.0000361 0.0006323 -0.0001793 -0.0003786 0.0003855 0.0001623
24298 3 -0.0000156 -0.0002366 0.0000795 -0.0004981 -0.0000825 -0.0001570
24299 49 50
24300 1 -0.0001436 0.0002523
24301 2 -0.0001947 0.0001171
24302 3 -0.0001070 0.0002253
24303 Max gradient component = 2.813E-03
24304 RMS gradient = 7.012E-04
24305 Gradient time: CPU 1885.53 s wall 121.14 s
24306
24307 Step 53 :
24308 Energy is -3702.2810733839
24309 Maximum Tolerance Converged?
24310 Gradient 1.37975458e-02 5.00000000e-05 false
24311 Displacement 2.15936753e-01 1.20000000e-03 false
24312 Energy change 5.31080246e-03 1.00000000e-06 false
24313
24314
24315 OPTIMIZATION CYCLE: 54
24316
24317 Scaling Magnitude of Eigenvalues
24318 Minimum: -25.00000000 Maximum: 25.00000000
24319 144 Hessian Eigenvalues to form next step
24320 0.00051830 0.00215649 0.00248707 0.00316733 0.00366518
24321 0.00408888 0.00458443 0.00822844 0.00886742 0.00969752
24322 0.01073057 0.01511857 0.01796073 0.01907246 0.02074170
24323 0.02106808 0.02200795 0.02244018 0.02293044 0.02308625
24324 0.02318730 0.02332025 0.02348399 0.02472901 0.02682627
24325 0.02710650 0.02781303 0.02898153 0.03236683 0.03318954
24326 0.03536356 0.03846675 0.04246170 0.04504847 0.04841426
24327 0.04925731 0.05187202 0.05200171 0.05368132 0.05434371
24328 0.05482345 0.05546142 0.05711158 0.05802959 0.05887035
24329 0.05922436 0.06035467 0.06213183 0.06371015 0.06405574
24330 0.06870535 0.06886446 0.06974334 0.07051746 0.07233525
24331 0.07863129 0.08493167 0.08828623 0.08888310 0.08925298
24332 0.09030874 0.09124532 0.09406653 0.09505098 0.09587937
24333 0.10167329 0.10312821 0.10472652 0.10978063 0.11370311
24334 0.11479797 0.11749130 0.12668507 0.12833624 0.13148889
24335 0.15941700 0.15996323 0.16004474 0.16089220 0.16120308
24336 0.16327176 0.16893599 0.17122315 0.17656493 0.20353051
24337 0.21043923 0.21534467 0.22003267 0.22056683 0.23124584
24338 0.23877339 0.25030199 0.26949558 0.27556946 0.27684087
24339 0.28386471 0.28546581 0.28833974 0.29869247 0.32140981
24340 0.32326606 0.32601488 0.32640706 0.32786949 0.33327953
24341 0.33681725 0.34317508 0.34361169 0.34408627 0.34459561
24342 0.34661032 0.34688571 0.34732870 0.34768891 0.34894439
24343 0.34946271 0.34983781 0.34995471 0.35002885 0.35080415
24344 0.35129061 0.35595057 0.35624595 0.35686570 0.35692855
24345 0.35701117 0.35871715 0.36134227 0.36470107 0.37356603
24346 0.37702006 0.37853644 0.38954038 0.40296619 0.41262305
24347 0.44264208 0.44360043 0.45807698 0.46559191 0.47002931
24348 0.50777805 0.51323814 0.54028849 0.61776172
24349
24350 Minimum Search taking a RFO step
24351 Searching for Lambda that minimizes along all modes
24352 Value of Lambda -0.00434181
24353 Norm of Stepsize 0.62420933
24354 RMS of Stepsize 0.05201744
24355
24356 Performing Iterative Coordinate Back-Transformation
24357
24358 Starting from Previous Position
24359
24360 iter: 0 rms: 3.0230269701e-01 maxdev: 1.2075112390e+00
24361 iter: 1 rms: 2.2120017525e-02 maxdev: 8.6534837596e-02
24362 iter: 2 rms: 7.5294166410e-05 maxdev: 3.6962328561e-04
24363 iter: 3 rms: 4.0432388369e-09 maxdev: 1.6190963745e-08 Success!
24364
24365 Finished Iterative Coordinate Back-Transformation
24366 ----------------------------------------------------------------
24367 Standard Nuclear Orientation (Angstroms)
24368 I Atom X Y Z
24369 ----------------------------------------------------------------
24370 1 Br -3.7948496183 -1.2466308961 -2.0325948904
24371 2 Mg -1.8286674150 -0.0465579925 -1.2342798946
24372 3 O -2.5876778605 1.0988305289 0.3002369186
24373 4 C -3.5126983955 0.4901427789 1.2209446841
24374 5 H -3.6008565655 -0.5633744125 0.9504424781
24375 6 H -3.1094230116 0.5916654066 2.2324264802
24376 7 C -2.9903614057 2.4520990858 0.0106114129
24377 8 H -2.1643215440 3.1142604099 0.2686278482
24378 9 H -3.1789301866 2.5257247965 -1.0633964456
24379 10 C -4.7935798306 1.2744394919 1.0347626437
24380 11 H -5.4647714800 1.1873153097 1.8872688748
24381 12 H -5.3043523338 0.9131214460 0.1397283569
24382 13 C -4.2584340968 2.6921973177 0.8206847829
24383 14 H -4.9553782728 3.3403449995 0.2929645469
24384 15 H -4.0174509283 3.1570172864 1.7781829364
24385 16 O -0.9158498058 -1.2770133535 0.1400129665
24386 17 C -0.3989629659 -0.8292824563 1.4080500462
24387 18 H 0.0167054538 0.1656435494 1.2565036553
24388 19 H -1.2268401383 -0.7714058226 2.1161093742
24389 20 C -0.3972427901 -2.5741722059 -0.1771627017
24390 21 H -0.3709382329 -2.6685706602 -1.2621674944
24391 22 H -1.0709430504 -3.3368859688 0.2235962233
24392 23 C 0.6607118720 -1.8535667694 1.8086383494
24393 24 H 0.2663632718 -2.5446509819 2.5545821674
24394 25 H 1.5425883845 -1.3690218214 2.2225979841
24395 26 C 0.9560700985 -2.5961366987 0.5004041068
24396 27 H 1.6827713512 -2.0434880779 -0.0938150037
24397 28 H 1.3257291320 -3.6075455980 0.6592763094
24398 29 C -0.3195366861 1.0869202319 -2.2721419534
24399 30 H -0.6116182031 2.1292634607 -2.1194236804
24400 31 C 0.9555543350 0.7426312880 -1.6707919700
24401 32 H 1.5133559378 -0.0654408882 -2.1379571362
24402 33 C 1.4972860172 1.2346461279 -0.5428943549
24403 34 H -0.3536437000 0.8407584969 -3.3331121510
24404 35 C 2.7356525450 0.7618020733 0.0876685612
24405 36 C 3.6758676165 -0.0195666470 -0.5960676431
24406 37 H 3.5398916630 -0.2269285393 -1.6497936676
24407 38 C 4.7976285370 -0.5146807524 0.0428148617
24408 39 H 5.5044989399 -1.1166287222 -0.5153782047
24409 40 C 5.0352535586 -0.2291101055 1.3809989095
24410 41 H 5.9175317234 -0.6131670331 1.8765250228
24411 42 C 4.1338156664 0.5705632310 2.0634160267
24412 43 H 4.3088127650 0.8198118486 3.1032394339
24413 44 C 3.0028334578 1.0594204238 1.4281183095
24414 45 H 2.3064091189 1.6814869695 1.9746227230
24415 46 O 0.7872739485 2.2006660578 0.1664449288
24416 47 C 1.2251225242 3.5162186742 -0.1021296930
24417 48 H 0.6071250640 4.1927541714 0.4895373220
24418 49 H 2.2741844053 3.6538602533 0.1819551349
24419 50 H 1.1127372489 3.7555055655 -1.1648877586
24420 ----------------------------------------------------------------
24421 Molecular Point Group C1 NOp = 1
24422 Largest Abelian Subgroup C1 NOp = 1
24423 Nuclear Repulsion Energy = 2691.31907202 hartrees
24424 There are 103 alpha and 103 beta electrons
24425 Applying Cartesian multipole field
24426 Component Value
24427 --------- -----
24428 (2,0,0) 1.00000E-12
24429 (0,2,0) 2.00000E-11
24430 (0,0,2) -3.00000E-11
24431 Nucleus-field energy = 4.4671640926e-09 hartrees
24432 Requested basis set is def2-TZVP
24433 There are 367 shells and 893 basis functions
24434 A cutoff of 1.0D-12 yielded 46168 shell pairs
24435 There are 262602 function pairs ( 329006 Cartesian)
24436 Smallest overlap matrix eigenvalue = 6.98E-06
24437 Guess MOs from SCF MO coefficient file
24438
24439 -----------------------------------------------------------------------
24440 General SCF calculation program by
24441 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
24442 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
24443 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
24444 Bang C. Huynh
24445 -----------------------------------------------------------------------
24446 Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
24447 Correlation: 1.0000 wB97X-D
24448 Using Euler-Maclaurin-Lebedev (99,590) quadrature formula
24449 Dispersion: Grimme D