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  1.  
  2. -----------------------------------------------------------------------
  3. Psi4: An Open-Source Ab Initio Electronic Structure Package
  4. Psi4 1.1a2.dev170
  5.  
  6. Git: Rev {master} e4fcd91 dirty
  7.  
  8.  
  9. J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein,
  10. F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke,
  11. M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl,
  12. W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill,
  13. and T. D. Crawford, WIREs Comput. Mol. Sci. 2, 556-565 (2012)
  14. (doi: 10.1002/wcms.93)
  15.  
  16.  
  17. Additional Contributions by
  18. A. E. DePrince, U. Bozkaya, A. Yu. Sokolov, D. G. A. Smith, R. Di Remigio,
  19. R. M. Richard, J. F. Gonthier, H. R. McAlexander, M. Saitow, and
  20. B. P. Pritchard
  21. -----------------------------------------------------------------------
  22.  
  23.  
  24. Psi4 started on: Wednesday, 18 January 2017 09:43PM
  25.  
  26. Process ID: 3144
  27. PSIDATADIR: /home/michal_a/psi4conda/envs/p4env/share/psi4
  28. Memory: 500.0 MiB
  29. Threads: 8
  30.  
  31. ==> Input File <==
  32.  
  33. --------------------------------------------------------------------------
  34. memory 11 gb
  35. set basis aug-cc-pVDZ
  36. molecule {
  37. 0 1
  38. C -2.9220208431 -2.3232617521 0.0015233485
  39. C -2.3486846638 -1.0728690923 0.0013671346
  40. N -1.0187528570 -0.8646426764 0.0006306514
  41. C -0.2495480361 -1.9759347643 0.0000079624
  42. N -0.7070921084 -3.2429574998 0.0001092758
  43. C -2.0457255869 -3.3839005895 0.0008728930
  44. H -3.9946705586 -2.4631203038 0.0021146974
  45. H -2.9618256416 -0.1753434024 0.0018471598
  46. H -2.4068111833 -4.4091219721 0.0009360126
  47. C 1.2325335859 -1.7647073751 -0.0007985518
  48. O 1.7127968099 -0.6287926060 -0.0009596362
  49. C 2.1349156073 -2.9730213985 -0.0014702781
  50. H 1.5917635656 -3.9192755848 -0.0012883032
  51. H 2.7643247186 -2.9429862220 0.8925271117
  52. H 2.7632889015 -2.9427547931 -0.8961650140
  53. C 0.6612013271 2.8681262116 -0.0001150696
  54. S 0.6162941219 4.5208019778 0.0000092619
  55. N 1.8103971096 2.1698615032 -0.0007670451
  56. N -0.4541381339 2.1150060451 0.0004250333
  57. H -1.3584912970 2.5627396540 0.0009512570
  58. H -0.4115134734 1.0993927181 0.0003173147
  59. H 2.6984422404 2.6503582652 -0.0012291528
  60. H 1.8219544644 1.1494580588 -0.0008372336
  61. }
  62. optimize('m05-2x')
  63. auto_fragments('')
  64.  
  65. --------------------------------------------------------------------------
  66.  
  67. Memory set to 11.000 GiB by Python script.
  68. gradient() will perform analytic gradient computation.
  69.  
  70. *** tstart() called on michal-Lenovo-G780
  71. *** at Wed Jan 18 21:43:11 2017
  72.  
  73.  
  74. ---------------------------------------------------------
  75. SCF
  76. by Justin Turney, Rob Parrish, and Andy Simmonett
  77. RKS Reference
  78. 8 Threads, 11000 MiB Core
  79. ---------------------------------------------------------
  80.  
  81. ==> Geometry <==
  82.  
  83. Molecular point group: c1
  84. Full point group: C1
  85.  
  86. Geometry (in Angstrom), charge = 0, multiplicity = 1:
  87.  
  88. Center X Y Z Mass
  89. ------------ ----------------- ----------------- ----------------- -----------------
  90. C -2.921957122688 -2.323227645952 0.001491360245 12.000000000000
  91. C -2.348620943388 -1.072834986152 0.001335146345 12.000000000000
  92. N -1.018689136588 -0.864608570252 0.000598663145 14.003074004780
  93. C -0.249484315688 -1.975900658152 -0.000024025855 12.000000000000
  94. N -0.707028387988 -3.242923393652 0.000077287545 14.003074004780
  95. C -2.045661866488 -3.383866483352 0.000840904745 12.000000000000
  96. H -3.994606838188 -2.463086197652 0.002082709145 1.007825032070
  97. H -2.961761921188 -0.175309296252 0.001815171545 1.007825032070
  98. H -2.406747462888 -4.409087865952 0.000904024345 1.007825032070
  99. C 1.232597306312 -1.764673268952 -0.000830540055 12.000000000000
  100. O 1.712860530312 -0.628758499852 -0.000991624455 15.994914619560
  101. C 2.134979327712 -2.972987292352 -0.001502266355 12.000000000000
  102. H 1.591827286012 -3.919241478652 -0.001320291455 1.007825032070
  103. H 2.764388439012 -2.942952115852 0.892495123445 1.007825032070
  104. H 2.763352621912 -2.942720686952 -0.896197002255 1.007825032070
  105. C 0.661265047512 2.868160317748 -0.000147057855 12.000000000000
  106. S 0.616357842312 4.520836083948 -0.000022726355 31.972070999000
  107. N 1.810460830012 2.169895609348 -0.000799033355 14.003074004780
  108. N -0.454074413488 2.115040151248 0.000393045045 14.003074004780
  109. H -1.358427576588 2.562773760148 0.000919268745 1.007825032070
  110. H -0.411449752988 1.099426824248 0.000285326445 1.007825032070
  111. H 2.698505960812 2.650392371348 -0.001261141055 1.007825032070
  112. H 1.822018184812 1.149492164948 -0.000869221855 1.007825032070
  113.  
  114. Running in c1 symmetry.
  115.  
  116. Rotational constants: A = 0.04032 B = 0.01054 C = 0.00837 [cm^-1]
  117. Rotational constants: A = 1208.71964 B = 315.92124 C = 250.85999 [MHz]
  118. Nuclear repulsion = 825.368638932419231
  119.  
  120. Charge = 0
  121. Multiplicity = 1
  122. Electrons = 104
  123. Nalpha = 52
  124. Nbeta = 52
  125.  
  126. ==> Algorithm <==
  127.  
  128. SCF Algorithm Type is DF.
  129. DIIS enabled.
  130. MOM disabled.
  131. Fractional occupation disabled.
  132. Guess Type is SAD.
  133. Energy threshold = 1.00e-08
  134. Density threshold = 1.00e-08
  135. Integral threshold = 0.00e+00
  136.  
  137. ==> Primary Basis <==
  138.  
  139. Basis Set: file /home/michal_a/psi4conda/envs/p4env/share/psi4/basis/aug-cc-pvdz.gbs
  140. Number of shells: 169
  141. Number of basis function: 393
  142. Number of Cartesian functions: 419
  143. Spherical Harmonics?: true
  144. Max angular momentum: 2
  145.  
  146. ==> DFT Potential <==
  147.  
  148. => M05-2X Composite Functional <=
  149.  
  150. Heavily Parameterized Hybrid Meta-GGA XC Functional
  151.  
  152. Zhao et. al., J. Chem. Theory Comput., 2, 364, 2006
  153.  
  154. Points = 5000
  155. Deriv = 1
  156. GGA = TRUE
  157. Meta = TRUE
  158.  
  159. X_LRC = FALSE
  160. X_Hybrid = TRUE
  161. X_Alpha = 5.600000E-01
  162. X_Omega = 0.000000E+00
  163. C_LRC = FALSE
  164. C_Hybrid = FALSE
  165. C_Alpha = 0.000000E+00
  166. C_Omega = 0.000000E+00
  167.  
  168. => Exchange Functionals <=
  169.  
  170. 0.4400 M05_2X_X
  171. 0.5600 HF
  172.  
  173. => Correlation Functionals <=
  174.  
  175. 1.0000 M05_2X_C
  176.  
  177. => Molecular Quadrature <=
  178.  
  179. Radial Scheme = TREUTLER
  180. Pruning Scheme = FLAT
  181. Nuclear Scheme = TREUTLER
  182.  
  183. BS radius alpha = 1
  184. Pruning alpha = 1
  185. Radial Points = 75
  186. Spherical Points = 302
  187. Total Points = 520950
  188. Total Blocks = 440
  189. Max Points = 4932
  190. Max Functions = 380
  191.  
  192. ==> Pre-Iterations <==
  193.  
  194. -------------------------------------------------------
  195. Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
  196. -------------------------------------------------------
  197. A 393 393 0 0 0 0
  198. -------------------------------------------------------
  199. Total 393 393 52 52 52 0
  200. -------------------------------------------------------
  201.  
  202. ==> Integral Setup <==
  203.  
  204. ==> DFJK: Density-Fitted J/K Matrices <==
  205.  
  206. J tasked: Yes
  207. K tasked: Yes
  208. wK tasked: No
  209. OpenMP threads: 8
  210. Integrals threads: 8
  211. Memory (MB): 7867
  212. Algorithm: Core
  213. Integral Cache: NONE
  214. Schwarz Cutoff: 1E-12
  215. Fitting Condition: 1E-12
  216.  
  217. => Auxiliary Basis Set <=
  218.  
  219. Basis Set: file /home/michal_a/psi4conda/envs/p4env/share/psi4/basis/aug-cc-pvdz-jkfit.gbs
  220. Number of shells: 496
  221. Number of basis function: 1480
  222. Number of Cartesian functions: 1712
  223. Spherical Harmonics?: true
  224. Max angular momentum: 3
  225.  
  226. Minimum eigenvalue in the overlap matrix is 4.3683731219E-06.
  227. Using Symmetric Orthogonalization.
  228.  
  229. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
  230.  
  231. ==> Iterations <==
  232.  
  233. Total Energy Delta E RMS |[F,P]|
  234.  
  235. @DF-RKS iter 0: -971.05014978630379 -9.71050e+02 1.75576e-02
  236. @DF-RKS iter 1: -964.95505737033045 6.09509e+00 1.69552e-03
  237. @DF-RKS iter 2: -964.87535612246586 7.97012e-02 2.31825e-03 DIIS
  238. @DF-RKS iter 3: -965.20109220496965 -3.25736e-01 3.62678e-04 DIIS
  239. @DF-RKS iter 4: -965.20844538091831 -7.35318e-03 1.72225e-04 DIIS
  240. @DF-RKS iter 5: -965.21040730965058 -1.96193e-03 5.47613e-05 DIIS
  241. @DF-RKS iter 6: -965.21062767690057 -2.20367e-04 1.76382e-05 DIIS
  242. @DF-RKS iter 7: -965.21065413650956 -2.64596e-05 7.90542e-06 DIIS
  243. @DF-RKS iter 8: -965.21065930321333 -5.16670e-06 2.91296e-06 DIIS
  244. @DF-RKS iter 9: -965.21066004543945 -7.42226e-07 8.89179e-07 DIIS
  245. @DF-RKS iter 10: -965.21066012539723 -7.99578e-08 3.12612e-07 DIIS
  246. @DF-RKS iter 11: -965.21066013825043 -1.28532e-08 9.69725e-08 DIIS
  247. @DF-RKS iter 12: -965.21066013977565 -1.52522e-09 4.17623e-08 DIIS
  248. @DF-RKS iter 13: -965.21066014014195 -3.66299e-10 2.15939e-08 DIIS
  249. @DF-RKS iter 14: -965.21066014023086 -8.89031e-11 9.30242e-09 DIIS
  250.  
  251. ==> Post-Iterations <==
  252.  
  253. Orbital Energies (a.u.)
  254. -----------------------
  255.  
  256. Doubly Occupied:
  257.  
  258. 1A -89.925230 2A -19.726830 3A -14.866304
  259. 4A -14.865965 5A -14.800169 6A -14.795898
  260. 7A -10.721647 8A -10.705304 9A -10.682673
  261. 10A -10.682087 11A -10.669879 12A -10.646286
  262. 13A -10.602012 14A -8.171694 15A -6.095331
  263. 16A -6.091421 17A -6.089303 18A -1.210706
  264. 19A -1.157076 20A -1.075626 21A -1.051788
  265. 22A -0.969152 23A -0.965641 24A -0.885185
  266. 25A -0.815687 26A -0.802319 27A -0.797509
  267. 28A -0.710542 29A -0.680721 30A -0.649116
  268. 31A -0.647494 32A -0.617220 33A -0.602070
  269. 34A -0.577922 35A -0.575388 36A -0.551709
  270. 37A -0.548774 38A -0.535613 39A -0.533596
  271. 40A -0.526124 41A -0.483840 42A -0.467876
  272. 43A -0.462485 44A -0.441226 45A -0.426706
  273. 46A -0.400772 47A -0.392659 48A -0.378395
  274. 49A -0.366457 50A -0.316031 51A -0.239706
  275. 52A -0.235143
  276.  
  277. Virtual:
  278.  
  279. 53A -0.086044 54A -0.054390 55A 0.005168
  280. 56A 0.021631 57A 0.027488 58A 0.028741
  281. 59A 0.043268 60A 0.047122 61A 0.049833
  282. 62A 0.053311 63A 0.063341 64A 0.070131
  283. 65A 0.070770 66A 0.076062 67A 0.086276
  284. 68A 0.094752 69A 0.097259 70A 0.097938
  285. 71A 0.102473 72A 0.108013 73A 0.111350
  286. 74A 0.114474 75A 0.115273 76A 0.117272
  287. 77A 0.122467 78A 0.126783 79A 0.134901
  288. 80A 0.140175 81A 0.144799 82A 0.146009
  289. 83A 0.154241 84A 0.155094 85A 0.158971
  290. 86A 0.164617 87A 0.166787 88A 0.169428
  291. 89A 0.179030 90A 0.179130 91A 0.183822
  292. 92A 0.185373 93A 0.188533 94A 0.191141
  293. 95A 0.191374 96A 0.206051 97A 0.210623
  294. 98A 0.211963 99A 0.215524 100A 0.222101
  295. 101A 0.224445 102A 0.228417 103A 0.235148
  296. 104A 0.240099 105A 0.245232 106A 0.249999
  297. 107A 0.250753 108A 0.258744 109A 0.260986
  298. 110A 0.268375 111A 0.272521 112A 0.274324
  299. 113A 0.282034 114A 0.282793 115A 0.284924
  300. 116A 0.293925 117A 0.298353 118A 0.298853
  301. 119A 0.301212 120A 0.306488 121A 0.317773
  302. 122A 0.323552 123A 0.330983 124A 0.334255
  303. 125A 0.335232 126A 0.342345 127A 0.343435
  304. 128A 0.354553 129A 0.358313 130A 0.363620
  305. 131A 0.365046 132A 0.369240 133A 0.375344
  306. 134A 0.376590 135A 0.383466 136A 0.390906
  307. 137A 0.396999 138A 0.402700 139A 0.405913
  308. 140A 0.406130 141A 0.412454 142A 0.418178
  309. 143A 0.425654 144A 0.431196 145A 0.439104
  310. 146A 0.444660 147A 0.450379 148A 0.450559
  311. 149A 0.457788 150A 0.460765 151A 0.468328
  312. 152A 0.468518 153A 0.477817 154A 0.481554
  313. 155A 0.489974 156A 0.493823 157A 0.507241
  314. 158A 0.507389 159A 0.510126 160A 0.517932
  315. 161A 0.521631 162A 0.532269 163A 0.535702
  316. 164A 0.540687 165A 0.548045 166A 0.558297
  317. 167A 0.566904 168A 0.575918 169A 0.579436
  318. 170A 0.582135 171A 0.591806 172A 0.595777
  319. 173A 0.598045 174A 0.605778 175A 0.613415
  320. 176A 0.619936 177A 0.622352 178A 0.623381
  321. 179A 0.633130 180A 0.636625 181A 0.636688
  322. 182A 0.646538 183A 0.648106 184A 0.657074
  323. 185A 0.667005 186A 0.667312 187A 0.668671
  324. 188A 0.681052 189A 0.681135 190A 0.692317
  325. 191A 0.693339 192A 0.701016 193A 0.707988
  326. 194A 0.712218 195A 0.713315 196A 0.724482
  327. 197A 0.725771 198A 0.734769 199A 0.742351
  328. 200A 0.761780 201A 0.764148 202A 0.772002
  329. 203A 0.773415 204A 0.792803 205A 0.795909
  330. 206A 0.797651 207A 0.801382 208A 0.806420
  331. 209A 0.813317 210A 0.816580 211A 0.816851
  332. 212A 0.828571 213A 0.833313 214A 0.849283
  333. 215A 0.852233 216A 0.861987 217A 0.881208
  334. 218A 0.891939 219A 0.900693 220A 0.910843
  335. 221A 0.922531 222A 0.923479 223A 0.930027
  336. 224A 0.938330 225A 0.939248 226A 0.959669
  337. 227A 0.963416 228A 0.967495 229A 0.974492
  338. 230A 0.979586 231A 0.984595 232A 1.000950
  339. 233A 1.005386 234A 1.008689 235A 1.017889
  340. 236A 1.033023 237A 1.041054 238A 1.050684
  341. 239A 1.057668 240A 1.063172 241A 1.080111
  342. 242A 1.085531 243A 1.095039 244A 1.102509
  343. 245A 1.121027 246A 1.128320 247A 1.135155
  344. 248A 1.162851 249A 1.180154 250A 1.180715
  345. 251A 1.198713 252A 1.213401 253A 1.213565
  346. 254A 1.219678 255A 1.222456 256A 1.247568
  347. 257A 1.271165 258A 1.298056 259A 1.304204
  348. 260A 1.323793 261A 1.331648 262A 1.345054
  349. 263A 1.353056 264A 1.359347 265A 1.366907
  350. 266A 1.384426 267A 1.405124 268A 1.408391
  351. 269A 1.415857 270A 1.425041 271A 1.444965
  352. 272A 1.454238 273A 1.467516 274A 1.485827
  353. 275A 1.488877 276A 1.492359 277A 1.499371
  354. 278A 1.515434 279A 1.519361 280A 1.555825
  355. 281A 1.563934 282A 1.576045 283A 1.600336
  356. 284A 1.602140 285A 1.610305 286A 1.619623
  357. 287A 1.639506 288A 1.647365 289A 1.647907
  358. 290A 1.659620 291A 1.671339 292A 1.682155
  359. 293A 1.685113 294A 1.692213 295A 1.722130
  360. 296A 1.733764 297A 1.751833 298A 1.760849
  361. 299A 1.781550 300A 1.798365 301A 1.798852
  362. 302A 1.822651 303A 1.827021 304A 1.840829
  363. 305A 1.841189 306A 1.845141 307A 1.857143
  364. 308A 1.860255 309A 1.886839 310A 1.906944
  365. 311A 1.930078 312A 1.944769 313A 1.949625
  366. 314A 1.958945 315A 1.976956 316A 1.995683
  367. 317A 2.002641 318A 2.008914 319A 2.021284
  368. 320A 2.032624 321A 2.039121 322A 2.042234
  369. 323A 2.047351 324A 2.066302 325A 2.068227
  370. 326A 2.083970 327A 2.111254 328A 2.130333
  371. 329A 2.130738 330A 2.141363 331A 2.165656
  372. 332A 2.180671 333A 2.197687 334A 2.213904
  373. 335A 2.224137 336A 2.260285 337A 2.273264
  374. 338A 2.296336 339A 2.299720 340A 2.323432
  375. 341A 2.346202 342A 2.365039 343A 2.387824
  376. 344A 2.393447 345A 2.401420 346A 2.430383
  377. 347A 2.456239 348A 2.471318 349A 2.475087
  378. 350A 2.511305 351A 2.524169 352A 2.524770
  379. 353A 2.536854 354A 2.547923 355A 2.552883
  380. 356A 2.567789 357A 2.568745 358A 2.590194
  381. 359A 2.611487 360A 2.616221 361A 2.619412
  382. 362A 2.641816 363A 2.664149 364A 2.684045
  383. 365A 2.701197 366A 2.715806 367A 2.726490
  384. 368A 2.778269 369A 2.790569 370A 2.827422
  385. 371A 2.857505 372A 2.882239 373A 2.940148
  386. 374A 2.979838 375A 2.999448 376A 3.051501
  387. 377A 3.081751 378A 3.087367 379A 3.141409
  388. 380A 3.174015 381A 3.205052 382A 3.255074
  389. 383A 3.280402 384A 3.465120 385A 3.468532
  390. 386A 3.493220 387A 3.507238 388A 3.609447
  391. 389A 3.653793 390A 3.732038 391A 3.749449
  392. 392A 3.816855 393A 4.151476
  393.  
  394. Final Occupation by Irrep:
  395. A
  396. DOCC [ 52 ]
  397.  
  398. Energy converged.
  399.  
  400. @DF-RKS Final Energy: -965.21066014023086
  401.  
  402. => Energetics <=
  403.  
  404. Nuclear Repulsion Energy = 825.3686389324192305
  405. One-Electron Energy = -2957.0972228985697257
  406. Two-Electron Energy = 1214.3596098474108658
  407. DFT Exchange-Correlation Energy = -47.8416860214913200
  408. Empirical Dispersion Energy = 0.0000000000000000
  409. PCM Polarization Energy = 0.0000000000000000
  410. EFP Energy = 0.0000000000000000
  411. Total Energy = -965.2106601402308570
  412.  
  413. Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
  414.  
  415. Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
  416.  
  417. Properties computed using the SCF density matrix
  418.  
  419. Nuclear Dipole Moment: (a.u.)
  420. X: 0.5010 Y: -8.6874 Z: -0.0011
  421.  
  422. Electronic Dipole Moment: (a.u.)
  423. X: -2.1211 Y: 4.1165 Z: 0.0016
  424.  
  425. Dipole Moment: (a.u.)
  426. X: -1.6202 Y: -4.5708 Z: 0.0006 Total: 4.8495
  427.  
  428. Dipole Moment: (Debye)
  429. X: -4.1181 Y: -11.6179 Z: 0.0014 Total: 12.3262
  430.  
  431.  
  432. *** tstop() called on michal-Lenovo-G780 at Wed Jan 18 22:09:49 2017
  433. Module time:
  434. user time = 1763.62 seconds = 29.39 minutes
  435. system time = 6.42 seconds = 0.11 minutes
  436. total time = 1598 seconds = 26.63 minutes
  437. Total time:
  438. user time = 1763.62 seconds = 29.39 minutes
  439. system time = 6.42 seconds = 0.11 minutes
  440. total time = 1598 seconds = 26.63 minutes
  441.  
  442. *** tstart() called on michal-Lenovo-G780
  443. *** at Wed Jan 18 22:09:49 2017
  444.  
  445.  
  446. ------------------------------------------------------------
  447. SCF GRAD
  448. Rob Parrish, Justin Turney,
  449. Andy Simmonett, and Alex Sokolov
  450. ------------------------------------------------------------
  451.  
  452. ==> Geometry <==
  453.  
  454. Molecular point group: c1
  455. Full point group: C1
  456.  
  457. Geometry (in Angstrom), charge = 0, multiplicity = 1:
  458.  
  459. Center X Y Z Mass
  460. ------------ ----------------- ----------------- ----------------- -----------------
  461. C -2.921957122688 -2.323227645952 0.001491360245 12.000000000000
  462. C -2.348620943388 -1.072834986152 0.001335146345 12.000000000000
  463. N -1.018689136588 -0.864608570252 0.000598663145 14.003074004780
  464. C -0.249484315688 -1.975900658152 -0.000024025855 12.000000000000
  465. N -0.707028387988 -3.242923393652 0.000077287545 14.003074004780
  466. C -2.045661866488 -3.383866483352 0.000840904745 12.000000000000
  467. H -3.994606838188 -2.463086197652 0.002082709145 1.007825032070
  468. H -2.961761921188 -0.175309296252 0.001815171545 1.007825032070
  469. H -2.406747462888 -4.409087865952 0.000904024345 1.007825032070
  470. C 1.232597306312 -1.764673268952 -0.000830540055 12.000000000000
  471. O 1.712860530312 -0.628758499852 -0.000991624455 15.994914619560
  472. C 2.134979327712 -2.972987292352 -0.001502266355 12.000000000000
  473. H 1.591827286012 -3.919241478652 -0.001320291455 1.007825032070
  474. H 2.764388439012 -2.942952115852 0.892495123445 1.007825032070
  475. H 2.763352621912 -2.942720686952 -0.896197002255 1.007825032070
  476. C 0.661265047512 2.868160317748 -0.000147057855 12.000000000000
  477. S 0.616357842312 4.520836083948 -0.000022726355 31.972070999000
  478. N 1.810460830012 2.169895609348 -0.000799033355 14.003074004780
  479. N -0.454074413488 2.115040151248 0.000393045045 14.003074004780
  480. H -1.358427576588 2.562773760148 0.000919268745 1.007825032070
  481. H -0.411449752988 1.099426824248 0.000285326445 1.007825032070
  482. H 2.698505960812 2.650392371348 -0.001261141055 1.007825032070
  483. H 1.822018184812 1.149492164948 -0.000869221855 1.007825032070
  484.  
  485. Nuclear repulsion = 825.368638932419117
  486.  
  487. ==> Basis Set <==
  488.  
  489. Basis Set: file /home/michal_a/psi4conda/envs/p4env/share/psi4/basis/aug-cc-pvdz.gbs
  490. Number of shells: 169
  491. Number of basis function: 393
  492. Number of Cartesian functions: 419
  493. Spherical Harmonics?: true
  494. Max angular momentum: 2
  495.  
  496. ==> DFJKGrad: Density-Fitted SCF Gradients <==
  497.  
  498. Gradient: 1
  499. J tasked: Yes
  500. K tasked: Yes
  501. wK tasked: No
  502. OpenMP threads: 8
  503. Integrals threads: 8
  504. Memory (MB): 7867
  505. Schwarz Cutoff: 0E+00
  506. Fitting Condition: 1E-12
  507.  
  508. => Auxiliary Basis Set <=
  509.  
  510. Basis Set: file /home/michal_a/psi4conda/envs/p4env/share/psi4/basis/aug-cc-pvdz-jkfit.gbs
  511. Number of shells: 496
  512. Number of basis function: 1480
  513. Number of Cartesian functions: 1712
  514. Spherical Harmonics?: true
  515. Max angular momentum: 3
  516.  
  517. ==> DFT Potential <==
  518.  
  519. => M05-2X Composite Functional <=
  520.  
  521. Heavily Parameterized Hybrid Meta-GGA XC Functional
  522.  
  523. Zhao et. al., J. Chem. Theory Comput., 2, 364, 2006
  524.  
  525. Points = 5000
  526. Deriv = 1
  527. GGA = TRUE
  528. Meta = TRUE
  529.  
  530. X_LRC = FALSE
  531. X_Hybrid = TRUE
  532. X_Alpha = 5.600000E-01
  533. X_Omega = 0.000000E+00
  534. C_LRC = FALSE
  535. C_Hybrid = FALSE
  536. C_Alpha = 0.000000E+00
  537. C_Omega = 0.000000E+00
  538.  
  539. => Exchange Functionals <=
  540.  
  541. 0.4400 M05_2X_X
  542. 0.5600 HF
  543.  
  544. => Correlation Functionals <=
  545.  
  546. 1.0000 M05_2X_C
  547.  
  548. => Molecular Quadrature <=
  549.  
  550. Radial Scheme = TREUTLER
  551. Pruning Scheme = FLAT
  552. Nuclear Scheme = TREUTLER
  553.  
  554. BS radius alpha = 1
  555. Pruning alpha = 1
  556. Radial Points = 75
  557. Spherical Points = 302
  558. Total Points = 520950
  559. Total Blocks = 440
  560. Max Points = 4932
  561. Max Functions = 380
  562.  
  563.  
  564. -Total Gradient:
  565. Atom X Y Z
  566. ------ ----------------- ----------------- -----------------
  567. 1 0.003190119841 0.002361655052 -0.000001277406
  568. 2 -0.018367941591 -0.021088983790 0.000007543554
  569. 3 0.004530482813 0.020827481529 0.000004058539
  570. 4 0.029897456837 -0.002342815884 -0.000025520650
  571. 5 0.004612722159 -0.015432266178 -0.000003730732
  572. 6 -0.017630636251 0.014249583675 0.000014054192
  573. 7 0.002222297556 0.000370669943 -0.000001754368
  574. 8 0.000800037933 -0.001189492199 -0.000000870634
  575. 9 0.000392872776 0.000988530165 -0.000000694025
  576. 10 -0.029026787638 -0.019788670151 0.000021190692
  577. 11 0.018750765259 0.036080321753 -0.000009150973
  578. 12 0.004417048444 0.006736515192 -0.000011940085
  579. 13 0.002420019363 -0.003185440638 -0.000002802552
  580. 14 -0.002393003119 -0.003492249134 0.001416829040
  581. 15 -0.002402388406 -0.003493208616 -0.001404909753
  582. 16 -0.003102426480 0.011228854716 0.000003077937
  583. 17 0.001011539028 -0.024189762467 -0.000002476672
  584. 18 -0.013067425050 0.012068808473 0.000007827489
  585. 19 0.010429921314 0.011160468404 -0.000004541667
  586. 20 -0.008286239993 -0.002176509029 0.000004784377
  587. 21 -0.000061535164 -0.004201899317 -0.000002034879
  588. 22 0.009290167479 -0.002835711267 -0.000005501787
  589. 23 0.002614662283 -0.013267044418 -0.000002116109
  590.  
  591.  
  592. *** tstop() called on michal-Lenovo-G780 at Wed Jan 18 22:12:19 2017
  593. Module time:
  594. user time = 253.33 seconds = 4.22 minutes
  595. system time = 1.27 seconds = 0.02 minutes
  596. total time = 150 seconds = 2.50 minutes
  597. Total time:
  598. user time = 2016.95 seconds = 33.62 minutes
  599. system time = 7.69 seconds = 0.13 minutes
  600. total time = 1748 seconds = 29.13 minutes
  601.  
  602. -----------------------------------------
  603. OPTKING 2.0: for geometry optimizations
  604. - R.A. King, Bethel University
  605. -----------------------------------------
  606.  
  607. Internal coordinates to be generated automatically.
  608. Detected frag 1 with atoms: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
  609. Detected frag 2 with atoms: 16 17 18 19 20 21 22 23
  610. Unifying fragments since fragment_mode == SINGLE
  611. Increasing scaling to 2.200 to connect fragments.
  612. Connecting fragments 1 and 2
  613. ---Fragment 1 Bond Connectivity---
  614. 1 : 2 6 7
  615. 2 : 1 3 8
  616. 3 : 2 4
  617. 4 : 3 5 10
  618. 5 : 4 6
  619. 6 : 1 5 9
  620. 7 : 1
  621. 8 : 2
  622. 9 : 6
  623. 10 : 4 11 12
  624. 11 : 10 23
  625. 12 : 10 13 14 15
  626. 13 : 12
  627. 14 : 12
  628. 15 : 12
  629. 16 : 17 18 19
  630. 17 : 16
  631. 18 : 16 22 23
  632. 19 : 16 20 21
  633. 20 : 19
  634. 21 : 19
  635. 22 : 18
  636. 23 : 11 18
  637.  
  638. trying 10 11 18 16
  639. passed phi is -0.00003
  640. trying 10 11 18 22
  641. passed phi is -3.14157
  642. ---Fragment 1 Geometry and Gradient---
  643. C -5.5216987339 -4.3902639952 0.0028182624
  644. C -4.4382503730 -2.0273643096 0.0025230609
  645. N -1.9250434827 -1.6338734099 0.0011313094
  646. C -0.4714570311 -3.7339111097 -0.0000454023
  647. N -1.3360900215 -6.1282370839 0.0001460523
  648. C -3.8657406882 -6.3945809238 0.0015890797
  649. H -7.5487129327 -4.6545583553 0.0039357499
  650. H -5.5969189019 -0.3312865585 0.0034301771
  651. H -4.5480935759 -8.3319685625 0.0017083584
  652. C 2.3292713411 -3.3347491923 -0.0015694932
  653. O 3.2368373061 -1.1881813684 -0.0018738986
  654. C 4.0345262287 -5.6181317791 -0.0028388720
  655. H 3.0081176214 -7.4062930433 -0.0024949893
  656. H 5.2239370746 -5.5613735212 1.6865713582
  657. H 5.2219796640 -5.5609361839 -1.6935668954
  658. C 1.2496098410 5.4200375058 -0.0002778991
  659. S 1.1647475218 8.5431420903 -0.0000429466
  660. N 3.4212751430 4.1005084386 -0.0015099542
  661. N -0.8580762854 3.9968466459 0.0007427475
  662. H -2.5670560911 4.8429405472 0.0017371662
  663. H -0.7775273506 2.0776156010 0.0005391888
  664. H 5.0994372339 5.0085157265 -0.0023832112
  665. H 3.4431153784 2.1722253836 -0.0016425913
  666. 0.0031901198 0.0023616551 -0.0000012774
  667. -0.0183679416 -0.0210889838 0.0000075436
  668. 0.0045304828 0.0208274815 0.0000040585
  669. 0.0298974568 -0.0023428159 -0.0000255207
  670. 0.0046127222 -0.0154322662 -0.0000037307
  671. -0.0176306363 0.0142495837 0.0000140542
  672. 0.0022222976 0.0003706699 -0.0000017544
  673. 0.0008000379 -0.0011894922 -0.0000008706
  674. 0.0003928728 0.0009885302 -0.0000006940
  675. -0.0290267876 -0.0197886702 0.0000211907
  676. 0.0187507653 0.0360803218 -0.0000091510
  677. 0.0044170484 0.0067365152 -0.0000119401
  678. 0.0024200194 -0.0031854406 -0.0000028026
  679. -0.0023930031 -0.0034922491 0.0014168290
  680. -0.0024023884 -0.0034932086 -0.0014049098
  681. -0.0031024265 0.0112288547 0.0000030779
  682. 0.0010115390 -0.0241897625 -0.0000024767
  683. -0.0130674251 0.0120688085 0.0000078275
  684. 0.0104299213 0.0111604684 -0.0000045417
  685. -0.0082862400 -0.0021765090 0.0000047844
  686. -0.0000615352 -0.0042018993 -0.0000020349
  687. 0.0092901675 -0.0028357113 -0.0000055018
  688. 0.0026146623 -0.0132670444 -0.0000021161
  689.  
  690. Previous optimization step data not found. Starting new optimization.
  691.  
  692. ---Fragment 1 Intrafragment Coordinates---
  693. - Coordinate - - BOHR/RAD - - ANG/DEG -
  694. H(11,23) = 3.366732 1.781598
  695. H(3,21) = 3.884835 2.055766
  696. R(1,2) = 2.599453 1.375571
  697. R(1,6) = 2.599901 1.375808
  698. R(1,7) = 2.044172 1.081729
  699. R(2,3) = 2.543825 1.346134
  700. R(2,8) = 2.054068 1.086966
  701. R(3,4) = 2.554031 1.351535
  702. R(4,5) = 2.545660 1.347105
  703. R(4,10) = 2.829030 1.497058
  704. R(5,6) = 2.543634 1.346033
  705. R(6,9) = 2.054039 1.086951
  706. R(10,11) = 2.330543 1.233270
  707. R(10,12) = 2.849865 1.508084
  708. R(12,13) = 2.061804 1.091060
  709. R(12,14) = 2.066888 1.093750
  710. R(12,15) = 2.066852 1.093731
  711. R(16,17) = 3.124257 1.653286
  712. R(16,18) = 2.541120 1.344703
  713. R(16,19) = 2.543190 1.345798
  714. R(18,22) = 1.908063 1.009704
  715. R(18,23) = 1.928407 1.020469
  716. R(19,20) = 1.906958 1.009119
  717. R(19,21) = 1.920921 1.016507
  718. B(1,2,3) = 2.156025 123.531147
  719. B(1,2,8) = 2.112347 121.028583
  720. B(1,6,5) = 2.156405 123.552921
  721. B(1,6,9) = 2.112446 121.034229
  722. B(2,1,6) = 2.021161 115.803987
  723. B(2,1,7) = 2.130371 122.061296
  724. B(2,3,4) = 2.020941 115.791377
  725. B(3,2,8) = 2.014813 115.440270
  726. B(3,4,5) = 2.189595 125.454573
  727. B(3,4,10) = 2.034682 116.578677
  728. B(4,5,6) = 2.022243 115.865994
  729. B(4,10,11) = 2.112368 121.029788
  730. B(4,10,12) = 2.070686 118.641569
  731. B(5,4,10) = 2.058908 117.966749
  732. B(5,6,9) = 2.014334 115.412850
  733. B(6,1,7) = 2.131653 122.134717
  734. B(10,11,23) = 2.802896 160.594107
  735. B(10,12,13) = 1.979051 113.391297
  736. B(10,12,14) = 1.898603 108.781965
  737. B(10,12,15) = 1.898601 108.781833
  738. B(11,10,12) = 2.100131 120.328642
  739. L(11,23,18) = 3.068959 175.838396
  740. l(11,23,18) = 3.141593 180.000000
  741. B(13,12,14) = 1.886153 108.068605
  742. B(13,12,15) = 1.886143 108.068014
  743. B(14,12,15) = 1.914791 109.709431
  744. B(16,18,22) = 2.099632 120.300056
  745. B(16,18,23) = 2.128120 121.932269
  746. B(16,19,20) = 2.087970 119.631850
  747. B(16,19,21) = 2.122765 121.625474
  748. B(17,16,18) = 2.143960 122.839832
  749. B(17,16,19) = 2.137544 122.472250
  750. B(18,16,19) = 2.001682 114.687918
  751. B(20,19,21) = 2.072451 118.742676
  752. B(22,18,23) = 2.055434 117.767675
  753. D(1,2,3,4) = 0.000021 0.001203
  754. D(1,6,5,4) = 0.000000 0.000000
  755. D(2,1,6,5) = -0.000000 -0.000000
  756. D(2,1,6,9) = 3.141593 180.000000
  757. D(2,3,4,5) = -0.000035 -0.002029
  758. D(2,3,4,10) = 3.141593 180.000000
  759. D(3,2,1,6) = 0.000000 0.000000
  760. D(3,2,1,7) = 3.141593 180.000000
  761. D(3,4,5,6) = 0.000025 0.001441
  762. D(3,4,10,11) = -0.000074 -0.004239
  763. D(3,4,10,12) = 3.141560 179.998146
  764. D(4,3,2,8) = -3.141574 -179.998938
  765. D(4,5,6,9) = 3.141593 180.000000
  766. D(4,10,11,23) = 0.000027 0.001572
  767. D(4,10,12,13) = -0.000000 -0.000000
  768. D(4,10,12,14) = -2.099068 -120.267711
  769. D(4,10,12,15) = 2.099045 120.266433
  770. D(5,4,10,11) = 3.141563 179.998325
  771. D(5,4,10,12) = 0.000000 0.000000
  772. D(5,6,1,7) = 3.141574 179.998935
  773. D(6,1,2,8) = 3.141593 180.000000
  774. D(6,5,4,10) = 3.141569 179.998626
  775. D(7,1,2,8) = 0.000000 0.000000
  776. D(7,1,6,9) = -0.000000 -0.000000
  777. D(11,10,12,13) = -3.141555 -179.997851
  778. D(11,10,12,14) = 1.042566 59.734657
  779. D(11,10,12,15) = -1.042506 -59.731199
  780. D(12,10,11,23) = 3.141578 179.999147
  781. D(17,16,18,22) = -0.000023 -0.001336
  782. D(17,16,18,23) = 3.141593 180.000000
  783. D(17,16,19,20) = -0.000027 -0.001553
  784. D(17,16,19,21) = 3.141566 179.998450
  785. D(18,16,19,20) = 3.141570 179.998710
  786. D(18,16,19,21) = -0.000022 -0.001287
  787. D(19,16,18,22) = 3.141565 179.998399
  788. D(19,16,18,23) = -0.000000 -0.000000
  789. D(10,11,18,16) = -0.000028 -0.001625
  790. D(10,11,18,22) = -3.141567 -179.998546
  791. R(3,19) = 5.730919 3.032671
  792.  
  793. Current energy : -965.2106601402
  794.  
  795. Generating empirical Hessian (Schlegel '84) for each fragment.
  796. Taking RFO optimization step.
  797. Going to follow RFO solution 1.
  798. Using RFO vector 1.
  799. Norm of target step-size 0.28411
  800. Projected energy change by RFO approximation: -0.0064024593
  801.  
  802. Back-transformation to cartesian coordinates...
  803. Could not converge backtransformation.
  804. Using first guess instead.
  805.  
  806. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
  807. ---------------------------------------------------------------------------
  808. Coordinate Previous Force Change New
  809. ---------- -------- ------ ------ ------
  810. 1 H(11,23) = 1.781598 0.082193 0.118216 1.899814
  811. 2 H(3,21) = 2.055766 -0.007269 0.021316 2.077082
  812. 3 R(1,2) = 1.375571 0.112225 0.015832 1.391403
  813. 4 R(1,6) = 1.375808 0.091168 0.014228 1.390037
  814. 5 R(1,7) = 1.081729 0.018513 0.004109 1.085839
  815. 6 R(2,3) = 1.346134 -0.138766 -0.013849 1.332285
  816. 7 R(2,8) = 1.086966 0.011616 0.002830 1.089795
  817. 8 R(3,4) = 1.351535 -0.126770 -0.014333 1.337202
  818. 9 R(4,5) = 1.347105 -0.114507 -0.014269 1.332836
  819. 10 R(4,10) = 1.497058 0.072175 0.014033 1.511092
  820. 11 R(5,6) = 1.346033 -0.108504 -0.011331 1.334702
  821. 12 R(6,9) = 1.086951 0.008918 0.001809 1.088759
  822. 13 R(10,11) = 1.233270 -0.255507 -0.018497 1.214773
  823. 14 R(10,12) = 1.508084 -0.031800 -0.005776 1.502308
  824. 15 R(12,13) = 1.091060 -0.012638 -0.002089 1.088971
  825. 16 R(12,14) = 1.093750 0.002615 0.001713 1.095463
  826. 17 R(12,15) = 1.093731 0.002720 0.001149 1.094880
  827. 18 R(16,17) = 1.653286 0.199211 0.029665 1.682951
  828. 19 R(16,18) = 1.344703 0.026995 0.003525 1.348228
  829. 20 R(16,19) = 1.345798 0.047735 0.006610 1.352408
  830. 21 R(18,22) = 1.009704 -0.056200 -0.006389 1.003315
  831. 22 R(18,23) = 1.020469 -0.027555 -0.004918 1.015551
  832. 23 R(19,20) = 1.009119 -0.053439 -0.006153 1.002965
  833. 24 R(19,21) = 1.016507 -0.041198 -0.003097 1.013410
  834. 25 B(1,2,3) = 123.531147 -0.000545 -1.439997 122.091150
  835. 26 B(1,2,8) = 121.028583 0.000273 0.685017 121.713600
  836. 27 B(1,6,5) = 123.552921 -0.000566 -1.352352 122.200569
  837. 28 B(1,6,9) = 121.034229 0.000281 0.651156 121.685384
  838. 29 B(2,1,6) = 115.803987 0.000021 0.845073 116.649060
  839. 30 B(2,1,7) = 122.061296 -0.000003 -0.412565 121.648731
  840. 31 B(2,3,4) = 115.791377 0.000255 0.310762 116.102140
  841. 32 B(3,2,8) = 115.440270 0.000272 0.754980 116.195250
  842. 33 B(3,4,5) = 125.454573 0.000660 1.496736 126.951309
  843. 34 B(3,4,10) = 116.578677 -0.000255 -0.786651 115.792026
  844. 35 B(4,5,6) = 115.865994 0.000175 0.139748 116.005742
  845. 36 B(4,10,11) = 121.029788 -0.000494 -2.101598 118.928190
  846. 37 B(4,10,12) = 118.641569 0.000301 1.220833 119.862403
  847. 38 B(5,4,10) = 117.966749 -0.000405 -0.710146 117.256603
  848. 39 B(5,6,9) = 115.412850 0.000286 0.701190 116.114040
  849. 40 B(6,1,7) = 122.134717 -0.000018 -0.432510 121.702207
  850. 41 B(10,11,23) = 160.594107 0.000400 0.303896 160.898002
  851. 42 B(10,12,13) = 113.391297 -0.000259 -0.763900 112.627397
  852. 43 B(10,12,14) = 108.781965 -0.000123 -0.730745 108.051220
  853. 44 B(10,12,15) = 108.781833 -0.000123 -0.727006 108.054827
  854. 45 B(11,10,12) = 120.328642 0.000193 0.880714 121.209357
  855. 46 L(11,23,18) = 175.838396 0.000296 0.120391 175.958787
  856. 47 l(11,23,18) = 180.000000 0.000001 0.000000 180.000000
  857. 48 B(13,12,14) = 108.068605 0.000310 1.788580 109.857185
  858. 49 B(13,12,15) = 108.068014 0.000310 1.747441 109.815455
  859. 50 B(14,12,15) = 109.709431 -0.000114 -1.390898 108.318533
  860. 51 B(16,18,22) = 120.300056 -0.000589 -2.333488 117.966568
  861. 52 B(16,18,23) = 121.932269 0.000180 0.270259 122.202528
  862. 53 B(16,19,20) = 119.631850 -0.000516 -2.434288 117.197562
  863. 54 B(16,19,21) = 121.625474 0.000218 1.279376 122.904849
  864. 55 B(17,16,18) = 122.839832 0.000094 0.241793 123.081625
  865. 56 B(17,16,19) = 122.472250 0.000014 0.011330 122.483580
  866. 57 B(18,16,19) = 114.687918 -0.000108 -0.253124 114.434794
  867. 58 B(20,19,21) = 118.742676 0.000298 1.154912 119.897588
  868. 59 B(22,18,23) = 117.767675 0.000409 2.063215 119.830890
  869. 60 D(1,2,3,4) = 0.001203 -0.000000 0.035775 0.036978
  870. 61 D(1,6,5,4) = 0.000000 0.000000 0.002173 0.002173
  871. 62 D(2,1,6,5) = 0.000000 0.000000 -0.026945 -0.026945
  872. 63 D(2,1,6,9) = 180.000000 -0.000000 0.001674 180.001674
  873. 64 D(2,3,4,5) = -0.002029 0.000000 -0.066126 -0.068154
  874. 65 D(2,3,4,10) = 180.000000 -0.000000 0.025424 180.025424
  875. 66 D(3,2,1,6) = 0.000000 -0.000000 0.006159 0.006159
  876. 67 D(3,2,1,7) = 180.000000 -0.000000 0.017586 180.017586
  877. 68 D(3,4,5,6) = 0.001441 -0.000000 0.047271 0.048712
  878. 69 D(3,4,10,11) = -0.004239 0.000000 -0.137453 -0.141692
  879. 70 D(3,4,10,12) = 179.998146 0.000000 -0.058852 179.939294
  880. 71 D(4,3,2,8) = -179.998938 -0.000000 0.031252 -179.967686
  881. 72 D(4,5,6,9) = 180.000000 0.000000 -0.024950 179.975050
  882. 73 D(4,10,11,23) = 0.001572 0.000000 0.052896 0.054468
  883. 74 D(4,10,12,13) = 0.000000 0.000000 -0.013932 -0.013932
  884. 75 D(4,10,12,14) = -120.267711 -0.000032 -1.273177 -121.540888
  885. 76 D(4,10,12,15) = 120.266433 0.000032 1.196613 121.463047
  886. 77 D(5,4,10,11) = 179.998325 0.000000 -0.055893 179.942431
  887. 78 D(5,4,10,12) = 0.000000 -0.000000 0.023418 0.023418
  888. 79 D(5,6,1,7) = 179.998935 0.000000 -0.037314 179.961621
  889. 80 D(6,1,2,8) = 180.000000 -0.000000 0.011078 180.011078
  890. 81 D(6,5,4,10) = 179.998626 0.000000 -0.044695 179.953932
  891. 82 D(7,1,2,8) = 0.000000 -0.000000 0.022505 0.022505
  892. 83 D(7,1,6,9) = 0.000000 -0.000000 -0.009759 -0.009759
  893. 84 D(11,10,12,13) = -179.997851 -0.000000 0.066794 -179.931056
  894. 85 D(11,10,12,14) = 59.734657 -0.000032 -1.192669 58.541988
  895. 86 D(11,10,12,15) = -59.731199 0.000032 1.277121 -58.454078
  896. 87 D(12,10,11,23) = 179.999147 0.000000 -0.026796 179.972350
  897. 88 D(17,16,18,22) = -0.001336 0.000000 -0.042386 -0.043722
  898. 89 D(17,16,18,23) = 180.000000 -0.000000 0.000000 180.000000
  899. 90 D(17,16,19,20) = -0.001553 0.000000 -0.054481 -0.056034
  900. 91 D(17,16,19,21) = 179.998450 0.000000 -0.051305 179.947145
  901. 92 D(18,16,19,20) = 179.998710 0.000000 -0.044296 179.954415
  902. 93 D(18,16,19,21) = -0.001287 0.000000 -0.041119 -0.042406
  903. 94 D(19,16,18,22) = 179.998399 0.000000 -0.052641 179.945759
  904. 95 D(19,16,18,23) = 0.000000 -0.000000 -0.011005 -0.011005
  905. 96 D(10,11,18,16) = -0.001625 -0.000000 -0.059691 -0.061316
  906. 97 D(10,11,18,22) = -179.998546 0.000000 0.071595 -179.926951
  907. 98 R(3,19) = 3.032671 0.024306 0.031692 3.064363
  908. ---------------------------------------------------------------------------
  909. Successfully symmetrized geometry.
  910.  
  911. ==> Convergence Check <==
  912.  
  913. Measures of convergence in internal coordinates in au.
  914. Criteria marked as inactive (o), active & met (*), and active & unmet ( ).
  915. --------------------------------------------------------------------------------------------- ~
  916. Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp ~
  917. --------------------------------------------------------------------------------------------- ~
  918. Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ~
  919. --------------------------------------------------------------------------------------------- ~
  920. 1 -965.21066014 -9.65e+02 3.10e-02 6.19e-03 o 2.23e-01 2.88e-02 o ~
  921. ---------------------------------------------------------------------------------------------
  922.  
  923. Writing optimization data to binary file.
  924. Structure for next step:
  925. Cartesian Geometry (in Angstrom)
  926. C -2.8955483249 -2.2967136684 0.0907071485
  927. C -2.2951291933 -1.0415803113 0.0789098324
  928. N -0.9722254501 -0.8901923654 0.0342817035
  929. C -0.2519842544 -2.0163484717 0.0005931581
  930. N -0.7170600548 -3.2653874137 0.0082581990
  931. C -2.0446541034 -3.3952604182 0.0536103726
  932. H -3.9746683660 -2.4117622370 0.1268875303
  933. H -2.8836217725 -0.1247356392 0.1058583789
  934. H -2.4265037940 -4.4148448589 0.0595183218
  935. C 1.2475386878 -1.8365244935 -0.0493251965
  936. O 1.7043874283 -0.7109686238 -0.0585877437
  937. C 2.1444874086 -3.0410546679 -0.0883125058
  938. H 1.5890312361 -3.9776254946 -0.0756294881
  939. H 2.8141045794 -2.9938116195 0.7773786268
  940. H 2.7522742554 -2.9822743587 -0.9971038011
  941. C 0.6323467032 2.8991037236 -0.0061806282
  942. S 0.5760028298 4.5810912119 0.0020665720
  943. N 1.7854243444 2.2015978532 -0.0463751131
  944. N -0.4829176721 2.1348440580 0.0269833494
  945. H -1.3646907405 2.6117513351 0.0582064662
  946. H -0.4564589967 1.1217943259 0.0214727195
  947. H 2.6461126058 2.7165170063 -0.0731055638
  948. H 1.8038562825 1.1862239707 -0.0508392388
  949. --------------------------
  950. OPTKING Finished Execution
  951. --------------------------
  952.  
  953. Structure for next step:
  954. Molecular point group: c1
  955. Full point group: C1
  956.  
  957. Geometry (in Angstrom), charge = 0, multiplicity = 1:
  958.  
  959. C -2.891556901910 -2.294420805305 0.088862173012
  960. C -2.291137770288 -1.039287448272 0.077064856953
  961. N -0.968234027152 -0.887899502386 0.032436728051
  962. C -0.247992831405 -2.014055608653 -0.001251817390
  963. N -0.713068631787 -3.263094550630 0.006413223475
  964. C -2.040662680476 -3.392967555108 0.051765397126
  965. H -3.970676943076 -2.409469373964 0.125042554830
  966. H -2.879630349500 -0.122442776168 0.104013403444
  967. H -2.422512371011 -4.412551995823 0.057673346344
  968. C 1.251530110751 -1.834231630500 -0.051170172025
  969. O 1.708378851268 -0.708675760744 -0.060432719198
  970. C 2.148478831543 -3.038761804855 -0.090157481245
  971. H 1.593022659079 -3.975332631560 -0.077474463534
  972. H 2.818096002355 -2.991518756439 0.775533651282
  973. H 2.756265678350 -2.979981495608 -0.998948776620
  974. C 0.636338126123 2.901396586695 -0.008025603712
  975. S 0.579994252768 4.583384074917 0.000221596518
  976. N 1.789415767381 2.203890716277 -0.048220088571
  977. N -0.478926249123 2.137136921065 0.025138373873
  978. H -1.360699317506 2.614044198103 0.056361490694
  979. H -0.452467573700 1.124087188984 0.019627743975
  980. H 2.650104028728 2.718809869366 -0.074950539317
  981. H 1.807847705431 1.188516833704 -0.052684214240
  982.  
  983. gradient() will perform analytic gradient computation.
  984.  
  985. *** tstart() called on michal-Lenovo-G780
  986. *** at Wed Jan 18 22:12:19 2017
  987.  
  988.  
  989. ---------------------------------------------------------
  990. SCF
  991. by Justin Turney, Rob Parrish, and Andy Simmonett
  992. RKS Reference
  993. 8 Threads, 11000 MiB Core
  994. ---------------------------------------------------------
  995.  
  996. ==> Geometry <==
  997.  
  998. Molecular point group: c1
  999. Full point group: C1
  1000.  
  1001. Geometry (in Angstrom), charge = 0, multiplicity = 1:
  1002.  
  1003. Center X Y Z Mass
  1004. ------------ ----------------- ----------------- ----------------- -----------------
  1005. C -2.891556901910 -2.294420805305 0.088862173012 12.000000000000
  1006. C -2.291137770288 -1.039287448272 0.077064856953 12.000000000000
  1007. N -0.968234027152 -0.887899502386 0.032436728051 14.003074004780
  1008. C -0.247992831405 -2.014055608653 -0.001251817390 12.000000000000
  1009. N -0.713068631787 -3.263094550630 0.006413223475 14.003074004780
  1010. C -2.040662680476 -3.392967555108 0.051765397126 12.000000000000
  1011. H -3.970676943076 -2.409469373964 0.125042554830 1.007825032070
  1012. H -2.879630349500 -0.122442776168 0.104013403444 1.007825032070
  1013. H -2.422512371011 -4.412551995823 0.057673346344 1.007825032070
  1014. C 1.251530110751 -1.834231630500 -0.051170172025 12.000000000000
  1015. O 1.708378851268 -0.708675760744 -0.060432719198 15.994914619560
  1016. C 2.148478831543 -3.038761804855 -0.090157481245 12.000000000000
  1017. H 1.593022659079 -3.975332631560 -0.077474463534 1.007825032070
  1018. H 2.818096002355 -2.991518756439 0.775533651282 1.007825032070
  1019. H 2.756265678350 -2.979981495608 -0.998948776620 1.007825032070
  1020. C 0.636338126123 2.901396586695 -0.008025603712 12.000000000000
  1021. S 0.579994252768 4.583384074917 0.000221596518 31.972070999000
  1022. N 1.789415767381 2.203890716277 -0.048220088571 14.003074004780
  1023. N -0.478926249123 2.137136921065 0.025138373873 14.003074004780
  1024. H -1.360699317506 2.614044198103 0.056361490694 1.007825032070
  1025. H -0.452467573700 1.124087188984 0.019627743975 1.007825032070
  1026. H 2.650104028728 2.718809869366 -0.074950539317 1.007825032070
  1027. H 1.807847705431 1.188516833704 -0.052684214240 1.007825032070
  1028.  
  1029. Running in c1 symmetry.
  1030.  
  1031. Rotational constants: A = 0.04021 B = 0.01036 C = 0.00825 [cm^-1]
  1032. Rotational constants: A = 1205.45251 B = 310.53250 C = 247.30755 [MHz]
  1033. Nuclear repulsion = 822.675670582322823
  1034.  
  1035. Charge = 0
  1036. Multiplicity = 1
  1037. Electrons = 104
  1038. Nalpha = 52
  1039. Nbeta = 52
  1040.  
  1041. ==> Algorithm <==
  1042.  
  1043. SCF Algorithm Type is DF.
  1044. DIIS enabled.
  1045. MOM disabled.
  1046. Fractional occupation disabled.
  1047. Guess Type is READ.
  1048. Energy threshold = 1.00e-08
  1049. Density threshold = 1.00e-08
  1050. Integral threshold = 0.00e+00
  1051.  
  1052. ==> Primary Basis <==
  1053.  
  1054. Basis Set: file /home/michal_a/psi4conda/envs/p4env/share/psi4/basis/aug-cc-pvdz.gbs
  1055. Number of shells: 169
  1056. Number of basis function: 393
  1057. Number of Cartesian functions: 419
  1058. Spherical Harmonics?: true
  1059. Max angular momentum: 2
  1060.  
  1061. ==> DFT Potential <==
  1062.  
  1063. => M05-2X Composite Functional <=
  1064.  
  1065. Heavily Parameterized Hybrid Meta-GGA XC Functional
  1066.  
  1067. Zhao et. al., J. Chem. Theory Comput., 2, 364, 2006
  1068.  
  1069. Points = 5000
  1070. Deriv = 1
  1071. GGA = TRUE
  1072. Meta = TRUE
  1073.  
  1074. X_LRC = FALSE
  1075. X_Hybrid = TRUE
  1076. X_Alpha = 5.600000E-01
  1077. X_Omega = 0.000000E+00
  1078. C_LRC = FALSE
  1079. C_Hybrid = FALSE
  1080. C_Alpha = 0.000000E+00
  1081. C_Omega = 0.000000E+00
  1082.  
  1083. => Exchange Functionals <=
  1084.  
  1085. 0.4400 M05_2X_X
  1086. 0.5600 HF
  1087.  
  1088. => Correlation Functionals <=
  1089.  
  1090. 1.0000 M05_2X_C
  1091.  
  1092. => Molecular Quadrature <=
  1093.  
  1094. Radial Scheme = TREUTLER
  1095. Pruning Scheme = FLAT
  1096. Nuclear Scheme = TREUTLER
  1097.  
  1098. BS radius alpha = 1
  1099. Pruning alpha = 1
  1100. Radial Points = 75
  1101. Spherical Points = 302
  1102. Total Points = 520950
  1103. Total Blocks = 453
  1104. Max Points = 4967
  1105. Max Functions = 379
  1106.  
  1107. Reading orbitals from file 180, no projection.
  1108.  
  1109. ==> Pre-Iterations <==
  1110.  
  1111. -------------------------------------------------------
  1112. Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
  1113. -------------------------------------------------------
  1114. A 393 393 0 0 0 0
  1115. -------------------------------------------------------
  1116. Total 393 393 52 52 52 0
  1117. -------------------------------------------------------
  1118.  
  1119. ==> Integral Setup <==
  1120.  
  1121. ==> DFJK: Density-Fitted J/K Matrices <==
  1122.  
  1123. J tasked: Yes
  1124. K tasked: Yes
  1125. wK tasked: No
  1126. OpenMP threads: 8
  1127. Integrals threads: 8
  1128. Memory (MB): 7867
  1129. Algorithm: Core
  1130. Integral Cache: NONE
  1131. Schwarz Cutoff: 1E-12
  1132. Fitting Condition: 1E-12
  1133.  
  1134. => Auxiliary Basis Set <=
  1135.  
  1136. Basis Set: file /home/michal_a/psi4conda/envs/p4env/share/psi4/basis/aug-cc-pvdz-jkfit.gbs
  1137. Number of shells: 496
  1138. Number of basis function: 1480
  1139. Number of Cartesian functions: 1712
  1140. Spherical Harmonics?: true
  1141. Max angular momentum: 3
  1142.  
  1143. Minimum eigenvalue in the overlap matrix is 4.4452806237E-06.
  1144. Using Symmetric Orthogonalization.
  1145.  
  1146. SCF Guess: Orbitals guess was supplied from a previous computation.
  1147.  
  1148. ==> Iterations <==
  1149.  
  1150. Total Energy Delta E RMS |[F,P]|
  1151.  
  1152. @DF-RKS iter 0: -965.23035366058389 -9.65230e+02 9.30007e-04
  1153. @DF-RKS iter 1: -965.21455821431971 1.57954e-02 1.38914e-04
  1154. @DF-RKS iter 2: -965.21504805134009 -4.89837e-04 1.40032e-04 DIIS
  1155. @DF-RKS iter 3: -965.21644699410353 -1.39894e-03 2.76297e-05 DIIS
  1156. @DF-RKS iter 4: -965.21650007003871 -5.30759e-05 1.18235e-05 DIIS
  1157. @DF-RKS iter 5: -965.21651156081191 -1.14908e-05 4.23173e-06 DIIS
  1158. @DF-RKS iter 6: -965.21651316171017 -1.60090e-06 1.82854e-06 DIIS
  1159. @DF-RKS iter 7: -965.21651355176641 -3.90056e-07 6.78892e-07 DIIS
  1160. @DF-RKS iter 8: -965.21651363995295 -8.81865e-08 3.13667e-07 DIIS
  1161. @DF-RKS iter 9: -965.21651366566687 -2.57139e-08 1.15342e-07 DIIS
  1162. @DF-RKS iter 10: -965.21651366857100 -2.90413e-09 6.72814e-08 DIIS
  1163. @DF-RKS iter 11: -965.21651366921344 -6.42444e-10 2.06262e-08 DIIS
  1164. @DF-RKS iter 12: -965.21651366931212 -9.86802e-11 9.09590e-09 DIIS
  1165.  
  1166. ==> Post-Iterations <==
  1167.  
  1168. Orbital Energies (a.u.)
  1169. -----------------------
  1170.  
  1171. Doubly Occupied:
  1172.  
  1173. 1A -89.930963 2A -19.721698 3A -14.861955
  1174. 4A -14.861458 5A -14.804537 6A -14.802575
  1175. 7A -10.714389 8A -10.699605 9A -10.682019
  1176. 10A -10.680936 11A -10.676896 12A -10.646604
  1177. 13A -10.600580 14A -8.176265 15A -6.099969
  1178. 16A -6.095908 17A -6.093895 18A -1.216975
  1179. 19A -1.161390 20A -1.078358 21A -1.057444
  1180. 22A -0.974363 23A -0.958870 24A -0.882246
  1181. 25A -0.813640 26A -0.801139 27A -0.794084
  1182. 28A -0.707943 29A -0.683099 30A -0.647544
  1183. 31A -0.643611 32A -0.617374 33A -0.603398
  1184. 34A -0.582202 35A -0.576403 36A -0.552996
  1185. 37A -0.550546 38A -0.535997 39A -0.535645
  1186. 40A -0.530660 41A -0.487165 42A -0.466993
  1187. 43A -0.463382 44A -0.436883 45A -0.429324
  1188. 46A -0.402178 47A -0.387748 48A -0.377040
  1189. 49A -0.361946 50A -0.320702 51A -0.241655
  1190. 52A -0.238369
  1191.  
  1192. Virtual:
  1193.  
  1194. 53A -0.078669 54A -0.051148 55A 0.006098
  1195. 56A 0.022184 57A 0.027719 58A 0.030272
  1196. 59A 0.043586 60A 0.046941 61A 0.049883
  1197. 62A 0.053403 63A 0.060253 64A 0.069637
  1198. 65A 0.071116 66A 0.076216 67A 0.086443
  1199. 68A 0.094325 69A 0.097243 70A 0.097825
  1200. 71A 0.101998 72A 0.108036 73A 0.111983
  1201. 74A 0.114238 75A 0.116138 76A 0.116907
  1202. 77A 0.121852 78A 0.126863 79A 0.136684
  1203. 80A 0.139310 81A 0.143935 82A 0.144474
  1204. 83A 0.153820 84A 0.155222 85A 0.159603
  1205. 86A 0.164255 87A 0.166900 88A 0.168604
  1206. 89A 0.177882 90A 0.179109 91A 0.183619
  1207. 92A 0.185160 93A 0.186864 94A 0.190572
  1208. 95A 0.192179 96A 0.205014 97A 0.211222
  1209. 98A 0.211348 99A 0.212983 100A 0.220205
  1210. 101A 0.221462 102A 0.228719 103A 0.235503
  1211. 104A 0.237572 105A 0.243032 106A 0.249273
  1212. 107A 0.250150 108A 0.259474 109A 0.259856
  1213. 110A 0.266697 111A 0.272193 112A 0.275881
  1214. 113A 0.281044 114A 0.281540 115A 0.281889
  1215. 116A 0.294467 117A 0.298899 118A 0.299939
  1216. 119A 0.302409 120A 0.305549 121A 0.318417
  1217. 122A 0.326368 123A 0.330031 124A 0.335855
  1218. 125A 0.336308 126A 0.339287 127A 0.340142
  1219. 128A 0.358916 129A 0.359614 130A 0.361119
  1220. 131A 0.365683 132A 0.368685 133A 0.373292
  1221. 134A 0.373693 135A 0.381826 136A 0.390135
  1222. 137A 0.391799 138A 0.403316 139A 0.406262
  1223. 140A 0.407591 141A 0.412280 142A 0.416526
  1224. 143A 0.424434 144A 0.431657 145A 0.435471
  1225. 146A 0.445001 147A 0.451498 148A 0.451848
  1226. 149A 0.455389 150A 0.460261 151A 0.469560
  1227. 152A 0.470088 153A 0.477846 154A 0.478079
  1228. 155A 0.491707 156A 0.491889 157A 0.505840
  1229. 158A 0.509220 159A 0.514874 160A 0.519219
  1230. 161A 0.520028 162A 0.529016 163A 0.537301
  1231. 164A 0.543560 165A 0.546523 166A 0.560059
  1232. 167A 0.566014 168A 0.575698 169A 0.579178
  1233. 170A 0.582706 171A 0.589634 172A 0.592721
  1234. 173A 0.594673 174A 0.606116 175A 0.612527
  1235. 176A 0.615325 177A 0.620411 178A 0.622645
  1236. 179A 0.632638 180A 0.636426 181A 0.636902
  1237. 182A 0.644019 183A 0.647910 184A 0.653939
  1238. 185A 0.663644 186A 0.665055 187A 0.671085
  1239. 188A 0.678509 189A 0.679826 190A 0.690889
  1240. 191A 0.693655 192A 0.696973 193A 0.708871
  1241. 194A 0.713870 195A 0.715842 196A 0.722784
  1242. 197A 0.724167 198A 0.741738 199A 0.743174
  1243. 200A 0.760539 201A 0.762038 202A 0.769494
  1244. 203A 0.774272 204A 0.790200 205A 0.799749
  1245. 206A 0.799905 207A 0.802307 208A 0.803457
  1246. 209A 0.811863 210A 0.814999 211A 0.816449
  1247. 212A 0.828964 213A 0.835589 214A 0.848722
  1248. 215A 0.849368 216A 0.860977 217A 0.879917
  1249. 218A 0.889007 219A 0.897169 220A 0.905697
  1250. 221A 0.918383 222A 0.920867 223A 0.927954
  1251. 224A 0.932052 225A 0.938102 226A 0.955314
  1252. 227A 0.963724 228A 0.967377 229A 0.969705
  1253. 230A 0.975838 231A 0.978792 232A 0.996503
  1254. 233A 1.001764 234A 1.007490 235A 1.019118
  1255. 236A 1.026082 237A 1.038689 238A 1.051692
  1256. 239A 1.062923 240A 1.069388 241A 1.078389
  1257. 242A 1.078692 243A 1.094936 244A 1.099903
  1258. 245A 1.120857 246A 1.126131 247A 1.137615
  1259. 248A 1.156476 249A 1.170893 250A 1.176935
  1260. 251A 1.189427 252A 1.210957 253A 1.212824
  1261. 254A 1.215081 255A 1.217055 256A 1.246663
  1262. 257A 1.269243 258A 1.304638 259A 1.306776
  1263. 260A 1.322064 261A 1.331472 262A 1.352568
  1264. 263A 1.355262 264A 1.362460 265A 1.364583
  1265. 266A 1.376069 267A 1.403158 268A 1.408077
  1266. 269A 1.414535 270A 1.425931 271A 1.447122
  1267. 272A 1.456163 273A 1.462372 274A 1.488656
  1268. 275A 1.489866 276A 1.495049 277A 1.498689
  1269. 278A 1.512009 279A 1.514525 280A 1.536117
  1270. 281A 1.569667 282A 1.570197 283A 1.591552
  1271. 284A 1.600616 285A 1.613907 286A 1.616409
  1272. 287A 1.630937 288A 1.635079 289A 1.647024
  1273. 290A 1.654242 291A 1.670588 292A 1.685072
  1274. 293A 1.690113 294A 1.691592 295A 1.722487
  1275. 296A 1.725411 297A 1.753452 298A 1.758782
  1276. 299A 1.771576 300A 1.793317 301A 1.800338
  1277. 302A 1.818822 303A 1.829924 304A 1.838661
  1278. 305A 1.845552 306A 1.847996 307A 1.854608
  1279. 308A 1.864367 309A 1.896537 310A 1.902179
  1280. 311A 1.927510 312A 1.938052 313A 1.950062
  1281. 314A 1.955287 315A 1.968681 316A 1.988659
  1282. 317A 1.996114 318A 2.008453 319A 2.016788
  1283. 320A 2.034320 321A 2.040870 322A 2.045871
  1284. 323A 2.050219 324A 2.063400 325A 2.075310
  1285. 326A 2.088966 327A 2.112421 328A 2.125306
  1286. 329A 2.130576 330A 2.140079 331A 2.152635
  1287. 332A 2.172311 333A 2.197337 334A 2.202705
  1288. 335A 2.220460 336A 2.253417 337A 2.267626
  1289. 338A 2.285008 339A 2.289064 340A 2.324911
  1290. 341A 2.342572 342A 2.364767 343A 2.382995
  1291. 344A 2.396003 345A 2.401424 346A 2.416788
  1292. 347A 2.444743 348A 2.469691 349A 2.479350
  1293. 350A 2.508377 351A 2.518898 352A 2.528756
  1294. 353A 2.538215 354A 2.546815 355A 2.551904
  1295. 356A 2.562905 357A 2.566865 358A 2.593780
  1296. 359A 2.602300 360A 2.603804 361A 2.616993
  1297. 362A 2.634103 363A 2.664498 364A 2.682652
  1298. 365A 2.701551 366A 2.719360 367A 2.733694
  1299. 368A 2.762844 369A 2.789217 370A 2.810550
  1300. 371A 2.853596 372A 2.871273 373A 2.946788
  1301. 374A 2.986962 375A 2.998791 376A 3.048843
  1302. 377A 3.070440 378A 3.085905 379A 3.146706
  1303. 380A 3.187107 381A 3.218032 382A 3.253949
  1304. 383A 3.294012 384A 3.427376 385A 3.469494
  1305. 386A 3.497607 387A 3.503289 388A 3.595408
  1306. 389A 3.642469 390A 3.731302 391A 3.757645
  1307. 392A 3.830902 393A 4.143693
  1308.  
  1309. Final Occupation by Irrep:
  1310. A
  1311. DOCC [ 52 ]
  1312.  
  1313. Energy converged.
  1314.  
  1315. @DF-RKS Final Energy: -965.21651366931212
  1316.  
  1317. => Energetics <=
  1318.  
  1319. Nuclear Repulsion Energy = 822.6756705823228231
  1320. One-Electron Energy = -2951.6548238678537928
  1321. Two-Electron Energy = 1211.6066931290426965
  1322. DFT Exchange-Correlation Energy = -47.8440535128236277
  1323. Empirical Dispersion Energy = 0.0000000000000000
  1324. PCM Polarization Energy = 0.0000000000000000
  1325. EFP Energy = 0.0000000000000000
  1326. Total Energy = -965.2165136693120076
  1327.  
  1328. Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
  1329.  
  1330. Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
  1331.  
  1332. Properties computed using the SCF density matrix
  1333.  
  1334. Nuclear Dipole Moment: (a.u.)
  1335. X: 0.5302 Y: -8.5507 Z: -0.0620
  1336.  
  1337. Electronic Dipole Moment: (a.u.)
  1338. X: -2.0614 Y: 4.1007 Z: 0.0939
  1339.  
  1340. Dipole Moment: (a.u.)
  1341. X: -1.5312 Y: -4.4500 Z: 0.0319 Total: 4.7062
  1342.  
  1343. Dipole Moment: (Debye)
  1344. X: -3.8918 Y: -11.3107 Z: 0.0810 Total: 11.9618
  1345.  
  1346.  
  1347. *** tstop() called on michal-Lenovo-G780 at Wed Jan 18 22:30:55 2017
  1348. Module time:
  1349. user time = 1244.02 seconds = 20.73 minutes
  1350. system time = 3.55 seconds = 0.06 minutes
  1351. total time = 1116 seconds = 18.60 minutes
  1352. Total time:
  1353. user time = 3261.26 seconds = 54.35 minutes
  1354. system time = 11.27 seconds = 0.19 minutes
  1355. total time = 2864 seconds = 47.73 minutes
  1356.  
  1357. *** tstart() called on michal-Lenovo-G780
  1358. *** at Wed Jan 18 22:30:55 2017
  1359.  
  1360.  
  1361. ------------------------------------------------------------
  1362. SCF GRAD
  1363. Rob Parrish, Justin Turney,
  1364. Andy Simmonett, and Alex Sokolov
  1365. ------------------------------------------------------------
  1366.  
  1367. ==> Geometry <==
  1368.  
  1369. Molecular point group: c1
  1370. Full point group: C1
  1371.  
  1372. Geometry (in Angstrom), charge = 0, multiplicity = 1:
  1373.  
  1374. Center X Y Z Mass
  1375. ------------ ----------------- ----------------- ----------------- -----------------
  1376. C -2.891556901910 -2.294420805305 0.088862173012 12.000000000000
  1377. C -2.291137770288 -1.039287448272 0.077064856953 12.000000000000
  1378. N -0.968234027152 -0.887899502386 0.032436728051 14.003074004780
  1379. C -0.247992831405 -2.014055608653 -0.001251817390 12.000000000000
  1380. N -0.713068631787 -3.263094550630 0.006413223475 14.003074004780
  1381. C -2.040662680476 -3.392967555108 0.051765397126 12.000000000000
  1382. H -3.970676943076 -2.409469373964 0.125042554830 1.007825032070
  1383. H -2.879630349500 -0.122442776168 0.104013403444 1.007825032070
  1384. H -2.422512371011 -4.412551995823 0.057673346344 1.007825032070
  1385. C 1.251530110751 -1.834231630500 -0.051170172025 12.000000000000
  1386. O 1.708378851268 -0.708675760744 -0.060432719198 15.994914619560
  1387. C 2.148478831543 -3.038761804855 -0.090157481245 12.000000000000
  1388. H 1.593022659079 -3.975332631560 -0.077474463534 1.007825032070
  1389. H 2.818096002355 -2.991518756439 0.775533651282 1.007825032070
  1390. H 2.756265678350 -2.979981495608 -0.998948776620 1.007825032070
  1391. C 0.636338126123 2.901396586695 -0.008025603712 12.000000000000
  1392. S 0.579994252768 4.583384074917 0.000221596518 31.972070999000
  1393. N 1.789415767381 2.203890716277 -0.048220088571 14.003074004780
  1394. N -0.478926249123 2.137136921065 0.025138373873 14.003074004780
  1395. H -1.360699317506 2.614044198103 0.056361490694 1.007825032070
  1396. H -0.452467573700 1.124087188984 0.019627743975 1.007825032070
  1397. H 2.650104028728 2.718809869366 -0.074950539317 1.007825032070
  1398. H 1.807847705431 1.188516833704 -0.052684214240 1.007825032070
  1399.  
  1400. Nuclear repulsion = 822.675670582322823
  1401.  
  1402. ==> Basis Set <==
  1403.  
  1404. Basis Set: file /home/michal_a/psi4conda/envs/p4env/share/psi4/basis/aug-cc-pvdz.gbs
  1405. Number of shells: 169
  1406. Number of basis function: 393
  1407. Number of Cartesian functions: 419
  1408. Spherical Harmonics?: true
  1409. Max angular momentum: 2
  1410.  
  1411. ==> DFJKGrad: Density-Fitted SCF Gradients <==
  1412.  
  1413. Gradient: 1
  1414. J tasked: Yes
  1415. K tasked: Yes
  1416. wK tasked: No
  1417. OpenMP threads: 8
  1418. Integrals threads: 8
  1419. Memory (MB): 7867
  1420. Schwarz Cutoff: 0E+00
  1421. Fitting Condition: 1E-12
  1422.  
  1423. => Auxiliary Basis Set <=
  1424.  
  1425. Basis Set: file /home/michal_a/psi4conda/envs/p4env/share/psi4/basis/aug-cc-pvdz-jkfit.gbs
  1426. Number of shells: 496
  1427. Number of basis function: 1480
  1428. Number of Cartesian functions: 1712
  1429. Spherical Harmonics?: true
  1430. Max angular momentum: 3
  1431.  
  1432. ==> DFT Potential <==
  1433.  
  1434. => M05-2X Composite Functional <=
  1435.  
  1436. Heavily Parameterized Hybrid Meta-GGA XC Functional
  1437.  
  1438. Zhao et. al., J. Chem. Theory Comput., 2, 364, 2006
  1439.  
  1440. Points = 5000
  1441. Deriv = 1
  1442. GGA = TRUE
  1443. Meta = TRUE
  1444.  
  1445. X_LRC = FALSE
  1446. X_Hybrid = TRUE
  1447. X_Alpha = 5.600000E-01
  1448. X_Omega = 0.000000E+00
  1449. C_LRC = FALSE
  1450. C_Hybrid = FALSE
  1451. C_Alpha = 0.000000E+00
  1452. C_Omega = 0.000000E+00
  1453.  
  1454. => Exchange Functionals <=
  1455.  
  1456. 0.4400 M05_2X_X
  1457. 0.5600 HF
  1458.  
  1459. => Correlation Functionals <=
  1460.  
  1461. 1.0000 M05_2X_C
  1462.  
  1463. => Molecular Quadrature <=
  1464.  
  1465. Radial Scheme = TREUTLER
  1466. Pruning Scheme = FLAT
  1467. Nuclear Scheme = TREUTLER
  1468.  
  1469. BS radius alpha = 1
  1470. Pruning alpha = 1
  1471. Radial Points = 75
  1472. Spherical Points = 302
  1473. Total Points = 520950
  1474. Total Blocks = 453
  1475. Max Points = 4967
  1476. Max Functions = 379
  1477.  
  1478.  
  1479. -Total Gradient:
  1480. Atom X Y Z
  1481. ------ ----------------- ----------------- -----------------
  1482. 1 0.000928381366 0.001328239588 -0.000020038366
  1483. 2 -0.003306716686 -0.001629468807 0.000104588572
  1484. 3 0.002384767590 0.006928640725 0.000082294116
  1485. 4 0.004323581085 -0.000719838186 -0.000406992005
  1486. 5 0.000920452529 -0.004202432757 -0.000031504707
  1487. 6 -0.000103868748 0.000687549792 0.000072585358
  1488. 7 -0.000422890090 0.000012579966 -0.000005465599
  1489. 8 0.000679986060 0.001276047691 -0.000016910049
  1490. 9 0.000949307316 -0.000839487294 -0.000057046153
  1491. 10 -0.008449308104 -0.006351059714 0.000488748492
  1492. 11 0.002207092340 0.007302351628 -0.000109787985
  1493. 12 0.001648632067 0.003902714332 -0.000344460382
  1494. 13 0.000365246691 -0.000832480212 -0.000070650415
  1495. 14 -0.000249457120 -0.000938910004 0.001191194021
  1496. 15 -0.000562915519 -0.001004623969 -0.000870287490
  1497. 16 -0.000288730462 0.006293099162 0.000061733915
  1498. 17 0.000150184061 -0.001831087954 -0.000028637620
  1499. 18 -0.002368976127 0.002059871781 0.000083860553
  1500. 19 0.002061419530 -0.000968821005 -0.000068441649
  1501. 20 -0.000967581619 -0.001766647511 0.000042762335
  1502. 21 -0.002082066393 -0.001024639657 0.000006660557
  1503. 22 0.001313981336 -0.001404774897 -0.000058699688
  1504. 23 0.001206645542 -0.006973457415 -0.000052589970
  1505.  
  1506.  
  1507. *** tstop() called on michal-Lenovo-G780 at Wed Jan 18 22:33:31 2017
  1508. Module time:
  1509. user time = 267.40 seconds = 4.46 minutes
  1510. system time = 0.99 seconds = 0.02 minutes
  1511. total time = 156 seconds = 2.60 minutes
  1512. Total time:
  1513. user time = 3528.66 seconds = 58.81 minutes
  1514. system time = 12.26 seconds = 0.20 minutes
  1515. total time = 3020 seconds = 50.33 minutes
  1516.  
  1517. -----------------------------------------
  1518. OPTKING 2.0: for geometry optimizations
  1519. - R.A. King, Bethel University
  1520. -----------------------------------------
  1521.  
  1522. Previous internal coordinate definitions found.
  1523. ---Fragment 1 Geometry and Gradient---
  1524. C -5.4642506423 -4.3358269556 0.1679251706
  1525. C -4.3296229186 -1.9639686506 0.1456314741
  1526. N -1.8296971439 -1.6778868930 0.0612965327
  1527. C -0.4686385343 -3.8060135168 -0.0023655920
  1528. N -1.3475044280 -6.1663550464 0.0121192360
  1529. C -3.8562935957 -6.4117794569 0.0978224237
  1530. H -7.5034919846 -4.5532372424 0.2362961836
  1531. H -5.4417127245 -0.2313833139 0.1965568467
  1532. H -4.5778849347 -8.3385148192 0.1089868298
  1533. C 2.3650491564 -3.4661954459 -0.0966976113
  1534. O 3.2283681601 -1.3392031048 -0.1142012887
  1535. C 4.0600365939 -5.7424275942 -0.1703729484
  1536. H 3.0103765491 -7.5122899608 -0.1464055184
  1537. H 5.3254296606 -5.6531511711 1.4655462078
  1538. H 5.2085872816 -5.6313489078 -1.8877396086
  1539. C 1.2025047863 5.4828449517 -0.0151661931
  1540. S 1.0960302964 8.6613406634 0.0004187567
  1541. N 3.3815057382 4.1647498806 -0.0911227615
  1542. N -0.9050394487 4.0386034893 0.0475046420
  1543. H -2.5713490593 4.9398276337 0.1065077819
  1544. H -0.8550397983 2.1242169367 0.0370910607
  1545. H 5.0079708380 5.1378060605 -0.1416359928
  1546. H 3.4163370532 2.2459713200 -0.0995587364
  1547. 0.0009283814 0.0013282396 -0.0000200384
  1548. -0.0033067167 -0.0016294688 0.0001045886
  1549. 0.0023847676 0.0069286407 0.0000822941
  1550. 0.0043235811 -0.0007198382 -0.0004069920
  1551. 0.0009204525 -0.0042024328 -0.0000315047
  1552. -0.0001038687 0.0006875498 0.0000725854
  1553. -0.0004228901 0.0000125800 -0.0000054656
  1554. 0.0006799861 0.0012760477 -0.0000169100
  1555. 0.0009493073 -0.0008394873 -0.0000570462
  1556. -0.0084493081 -0.0063510597 0.0004887485
  1557. 0.0022070923 0.0073023516 -0.0001097880
  1558. 0.0016486321 0.0039027143 -0.0003444604
  1559. 0.0003652467 -0.0008324802 -0.0000706504
  1560. -0.0002494571 -0.0009389100 0.0011911940
  1561. -0.0005629155 -0.0010046240 -0.0008702875
  1562. -0.0002887305 0.0062930992 0.0000617339
  1563. 0.0001501841 -0.0018310880 -0.0000286376
  1564. -0.0023689761 0.0020598718 0.0000838606
  1565. 0.0020614195 -0.0009688210 -0.0000684416
  1566. -0.0009675816 -0.0017666475 0.0000427623
  1567. -0.0020820664 -0.0010246397 0.0000066606
  1568. 0.0013139813 -0.0014047749 -0.0000586997
  1569. 0.0012066455 -0.0069734574 -0.0000525900
  1570.  
  1571. ---Fragment 1 Intrafragment Coordinates---
  1572. - Coordinate - - BOHR/RAD - - ANG/DEG -
  1573. H(11,23) = 3.590128 1.899814
  1574. H(3,21) = 3.925116 2.077082
  1575. R(1,2) = 2.629370 1.391403
  1576. R(1,6) = 2.626789 1.390037
  1577. R(1,7) = 2.051937 1.085839
  1578. R(2,3) = 2.517654 1.332285
  1579. R(2,8) = 2.059415 1.089795
  1580. R(3,4) = 2.526946 1.337202
  1581. R(4,5) = 2.518696 1.332836
  1582. R(4,10) = 2.855549 1.511092
  1583. R(5,6) = 2.522221 1.334702
  1584. R(6,9) = 2.057457 1.088759
  1585. R(10,11) = 2.295588 1.214773
  1586. R(10,12) = 2.838951 1.502308
  1587. R(12,13) = 2.057857 1.088971
  1588. R(12,14) = 2.070126 1.095463
  1589. R(12,15) = 2.069023 1.094880
  1590. R(16,17) = 3.180317 1.682951
  1591. R(16,18) = 2.547781 1.348228
  1592. R(16,19) = 2.555681 1.352408
  1593. R(18,22) = 1.895990 1.003315
  1594. R(18,23) = 1.919113 1.015551
  1595. R(19,20) = 1.895330 1.002965
  1596. R(19,21) = 1.915068 1.013410
  1597. B(1,2,3) = 2.130893 122.091150
  1598. B(1,2,8) = 2.124303 121.713600
  1599. B(1,6,5) = 2.132802 122.200569
  1600. B(1,6,9) = 2.123811 121.685384
  1601. B(2,1,6) = 2.035910 116.649060
  1602. B(2,1,7) = 2.123171 121.648731
  1603. B(2,3,4) = 2.026365 116.102140
  1604. B(3,2,8) = 2.027990 116.195250
  1605. B(3,4,5) = 2.215718 126.951309
  1606. B(3,4,10) = 2.020952 115.792026
  1607. B(4,5,6) = 2.024682 116.005742
  1608. B(4,10,11) = 2.075688 118.928190
  1609. B(4,10,12) = 2.091994 119.862403
  1610. B(5,4,10) = 2.046514 117.256603
  1611. B(5,6,9) = 2.026572 116.114040
  1612. B(6,1,7) = 2.124104 121.702207
  1613. B(10,11,23) = 2.808200 160.898002
  1614. B(10,12,13) = 1.965719 112.627397
  1615. B(10,12,14) = 1.885850 108.051220
  1616. B(10,12,15) = 1.885912 108.054827
  1617. B(11,10,12) = 2.115502 121.209357
  1618. L(11,23,18) = 3.071060 175.958787
  1619. l(11,23,18) = 3.141593 180.000000
  1620. B(13,12,14) = 1.917370 109.857185
  1621. B(13,12,15) = 1.916641 109.815455
  1622. B(14,12,15) = 1.890515 108.318533
  1623. B(16,18,22) = 2.058905 117.966568
  1624. B(16,18,23) = 2.132836 122.202528
  1625. B(16,19,20) = 2.045483 117.197562
  1626. B(16,19,21) = 2.145094 122.904849
  1627. B(17,16,18) = 2.148180 123.081625
  1628. B(17,16,19) = 2.137742 122.483580
  1629. B(18,16,19) = 1.997264 114.434794
  1630. B(20,19,21) = 2.092608 119.897588
  1631. B(22,18,23) = 2.091444 119.830890
  1632. D(1,2,3,4) = 0.000645 0.036978
  1633. D(1,6,5,4) = 0.000038 0.002173
  1634. D(2,1,6,5) = -0.000470 -0.026945
  1635. D(2,1,6,9) = -3.141563 -179.998326
  1636. D(2,3,4,5) = -0.001190 -0.068154
  1637. D(2,3,4,10) = -3.141149 -179.974576
  1638. D(3,2,1,6) = 0.000107 0.006159
  1639. D(3,2,1,7) = -3.141286 -179.982414
  1640. D(3,4,5,6) = 0.000850 0.048712
  1641. D(3,4,10,11) = -0.002473 -0.141692
  1642. D(3,4,10,12) = 3.140533 179.939294
  1643. D(4,3,2,8) = -3.141029 -179.967686
  1644. D(4,5,6,9) = 3.141157 179.975050
  1645. D(4,10,11,23) = 0.000951 0.054468
  1646. D(4,10,12,13) = -0.000243 -0.013932
  1647. D(4,10,12,14) = -2.121289 -121.540888
  1648. D(4,10,12,15) = 2.119930 121.463047
  1649. D(5,4,10,11) = 3.140588 179.942431
  1650. D(5,4,10,12) = 0.000409 0.023418
  1651. D(5,6,1,7) = 3.140923 179.961621
  1652. D(6,1,2,8) = -3.141399 -179.988922
  1653. D(6,5,4,10) = 3.140789 179.953932
  1654. D(7,1,2,8) = 0.000393 0.022505
  1655. D(7,1,6,9) = -0.000170 -0.009759
  1656. D(11,10,12,13) = -3.140389 -179.931056
  1657. D(11,10,12,14) = 1.021750 58.541988
  1658. D(11,10,12,15) = -1.020216 -58.454078
  1659. D(12,10,11,23) = 3.141110 179.972350
  1660. D(17,16,18,22) = -0.000763 -0.043722
  1661. D(17,16,18,23) = 3.141593 180.000000
  1662. D(17,16,19,20) = -0.000978 -0.056034
  1663. D(17,16,19,21) = 3.140670 179.947145
  1664. D(18,16,19,20) = 3.140797 179.954415
  1665. D(18,16,19,21) = -0.000740 -0.042406
  1666. D(19,16,18,22) = 3.140646 179.945759
  1667. D(19,16,18,23) = -0.000192 -0.011005
  1668. D(10,11,18,16) = -0.001070 -0.061316
  1669. D(10,11,18,22) = -3.140318 -179.926951
  1670. R(3,19) = 5.790807 3.064363
  1671.  
  1672. Current energy : -965.2165136693
  1673.  
  1674. Energy change for the previous step:
  1675. Projected : -0.0064024593
  1676. Actual : -0.0058535291
  1677. Energy ratio indicates good step: Trust radius increased to 1.000e+00.
  1678.  
  1679.  
  1680. Performing BFGS update.
  1681. Previous computed or guess Hessian on step 1.
  1682. Steps to be used in Hessian update: 1
  1683. Taking RFO optimization step.
  1684. Going to follow RFO solution 1.
  1685. Using RFO vector 1.
  1686. Norm of target step-size 0.43997
  1687. Projected energy change by RFO approximation: -0.0008423906
  1688.  
  1689. Back-transformation to cartesian coordinates...
  1690. Could not converge backtransformation.
  1691. Using first guess instead.
  1692.  
  1693. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
  1694. ---------------------------------------------------------------------------
  1695. Coordinate Previous Force Change New
  1696. ---------- -------- ------ ------ ------
  1697. 1 H(11,23) = 1.899814 0.028608 1.396224 3.296038
  1698. 2 H(3,21) = 2.077082 0.014244 2.406311 4.483393
  1699. 3 R(1,2) = 1.391403 -0.000164 3.522699 4.914102
  1700. 4 R(1,6) = 1.390037 -0.017345 11.210494 12.600531
  1701. 5 R(1,7) = 1.085839 -0.003507 11.778533 12.864372
  1702. 6 R(2,3) = 1.332285 -0.011933 14.417720 15.750006
  1703. 7 R(2,8) = 1.089795 -0.006032 7.957248 9.047044
  1704. 8 R(3,4) = 1.337202 -0.025880 9.745058 11.082261
  1705. 9 R(4,5) = 1.332836 -0.014727 2.030198 3.363034
  1706. 10 R(4,10) = 1.511092 0.048605 16.322051 17.833142
  1707. 11 R(5,6) = 1.334702 0.001666 14.516447 15.851149
  1708. 12 R(6,9) = 1.088759 -0.003566 1.681118 2.769877
  1709. 13 R(10,11) = 1.214773 -0.034364 2.248814 3.463587
  1710. 14 R(10,12) = 1.502308 0.002644 11.872596 13.374904
  1711. 15 R(12,13) = 1.088971 -0.004116 3.850339 4.939310
  1712. 16 R(12,14) = 1.095463 -0.006146 12.229225 13.324688
  1713. 17 R(12,15) = 1.094880 -0.002920 12.233257 13.328137
  1714. 18 R(16,17) = 1.682951 0.014844 1.483175 3.166126
  1715. 19 R(16,18) = 1.348228 -0.017357 12.588512 13.936740
  1716. 20 R(16,19) = 1.352408 -0.012213 10.394650 11.747058
  1717. 21 R(18,22) = 1.003315 -0.003340 8.124049 9.127364
  1718. 22 R(18,23) = 1.015551 -0.029095 0.721656 1.737207
  1719. 23 R(19,20) = 1.002965 -0.000389 9.583865 10.586830
  1720. 24 R(19,21) = 1.013410 0.005951 0.822636 1.836046
  1721. 25 B(1,2,3) = 122.091150 0.000039 43.414671 165.505820
  1722. 26 B(1,2,8) = 121.713600 -0.000118 -100.812547 20.901052
  1723. 27 B(1,6,5) = 122.200569 -0.000065 52.219232 174.419802
  1724. 28 B(1,6,9) = 121.685384 -0.000060 -94.724220 26.961164
  1725. 29 B(2,1,6) = 116.649060 -0.000086 -96.543586 20.105475
  1726. 30 B(2,1,7) = 121.648731 0.000049 43.835640 165.484372
  1727. 31 B(2,3,4) = 116.102140 0.000114 57.480552 173.582691
  1728. 32 B(3,2,8) = 116.195250 0.000079 57.397609 173.592859
  1729. 33 B(3,4,5) = 126.951309 -0.000180 -99.044331 27.906978
  1730. 34 B(3,4,10) = 115.792026 0.000219 57.774868 173.566894
  1731. 35 B(4,5,6) = 116.005742 0.000178 42.472779 158.478521
  1732. 36 B(4,10,11) = 118.928190 0.000130 42.545032 161.473222
  1733. 37 B(4,10,12) = 119.862403 -0.000224 54.246796 174.109198
  1734. 38 B(5,4,10) = 117.256603 -0.000039 41.269277 158.525880
  1735. 39 B(5,6,9) = 116.114040 0.000124 42.504977 158.619017
  1736. 40 B(6,1,7) = 121.702207 0.000037 52.707882 174.410089
  1737. 41 B(10,11,23) = 160.898002 0.000020 -104.368508 56.529494
  1738. 42 B(10,12,13) = 112.627397 -0.000037 -96.329523 16.297874
  1739. 43 B(10,12,14) = 108.051220 -0.000033 16.727895 124.779116
  1740. 44 B(10,12,15) = 108.054827 -0.000037 16.768603 124.823429
  1741. 45 B(11,10,12) = 121.209357 0.000094 -96.791790 24.417566
  1742. 46 L(11,23,18) = 175.958787 -0.000126 1.168507 177.127294
  1743. 47 l(11,23,18) = 180.000000 -0.000050 0.000000 180.000000
  1744. 48 B(13,12,14) = 109.857185 0.000072 14.520429 124.377614
  1745. 49 B(13,12,15) = 109.815455 0.000078 14.459350 124.274805
  1746. 50 B(14,12,15) = 108.318533 -0.000048 1.676734 109.995267
  1747. 51 B(16,18,22) = 117.966568 -0.000046 55.846866 173.813434
  1748. 52 B(16,18,23) = 122.202528 -0.000173 24.816306 147.018834
  1749. 53 B(16,19,20) = 117.197562 -0.000112 56.376392 173.573954
  1750. 54 B(16,19,21) = 122.904849 -0.000064 -85.467265 37.437584
  1751. 55 B(17,16,18) = 123.081625 -0.000079 27.326340 150.407965
  1752. 56 B(17,16,19) = 122.483580 -0.000093 -86.309819 36.173761
  1753. 57 B(18,16,19) = 114.434794 0.000173 58.983477 173.418271
  1754. 58 B(20,19,21) = 119.897588 0.000177 29.090605 148.988193
  1755. 59 B(22,18,23) = 119.830890 0.000219 -80.663447 39.167443
  1756. 60 D(1,2,3,4) = 0.036978 -0.000000 0.674474 0.711452
  1757. 61 D(1,6,5,4) = 0.002173 0.000000 -0.370484 -0.368311
  1758. 62 D(2,1,6,5) = -0.026945 0.000000 0.061461 0.034515
  1759. 63 D(2,1,6,9) = -179.998326 -0.000000 -0.093413 -180.091739
  1760. 64 D(2,3,4,5) = -0.068154 0.000001 -0.726231 -0.794385
  1761. 65 D(2,3,4,10) = -179.974576 -0.000001 -0.374113 -180.348689
  1762. 66 D(3,2,1,6) = 0.006159 -0.000000 -0.073638 -0.067479
  1763. 67 D(3,2,1,7) = -179.982414 -0.000000 0.006355 -179.976059
  1764. 68 D(3,4,5,6) = 0.048712 -0.000001 0.156208 0.204920
  1765. 69 D(3,4,10,11) = -0.141692 0.000002 -1.659270 -1.800963
  1766. 70 D(3,4,10,12) = 179.939294 0.000001 -1.599685 178.339609
  1767. 71 D(4,3,2,8) = -179.967686 -0.000000 0.053178 -179.914508
  1768. 72 D(4,5,6,9) = 179.975050 0.000000 -0.186348 179.788702
  1769. 73 D(4,10,11,23) = 0.054468 0.000001 -0.100364 -0.045896
  1770. 74 D(4,10,12,13) = -0.013932 -0.000000 0.074361 0.060430
  1771. 75 D(4,10,12,14) = -121.540888 -0.000010 27.333828 -94.207060
  1772. 76 D(4,10,12,15) = 121.463047 0.000011 -27.654255 93.808792
  1773. 77 D(5,4,10,11) = 179.942431 0.000000 -1.173564 178.768868
  1774. 78 D(5,4,10,12) = 0.023418 -0.000000 -1.113979 -1.090561
  1775. 79 D(5,6,1,7) = 179.961621 0.000000 -0.162343 179.799278
  1776. 80 D(6,1,2,8) = -179.988922 -0.000000 0.117239 -179.871683
  1777. 81 D(6,5,4,10) = 179.953932 0.000001 0.114579 180.068511
  1778. 82 D(7,1,2,8) = 0.022505 -0.000000 0.197232 0.219737
  1779. 83 D(7,1,6,9) = -0.009759 -0.000000 -0.317217 -0.326976
  1780. 84 D(11,10,12,13) = -179.931056 -0.000001 0.099536 -179.831520
  1781. 85 D(11,10,12,14) = 58.541988 -0.000011 27.359003 85.900991
  1782. 86 D(11,10,12,15) = -58.454078 0.000011 -27.629079 -86.083158
  1783. 87 D(12,10,11,23) = 179.972350 0.000002 -0.053147 179.919204
  1784. 88 D(17,16,18,22) = -0.043722 -0.000009 0.061702 0.017980
  1785. 89 D(17,16,18,23) = 180.000000 0.000010 -0.578506 179.421494
  1786. 90 D(17,16,19,20) = -0.056034 0.000001 0.215513 0.159478
  1787. 91 D(17,16,19,21) = 179.947145 0.000001 -0.270016 179.677129
  1788. 92 D(18,16,19,20) = 179.954415 0.000000 0.156610 180.111024
  1789. 93 D(18,16,19,21) = -0.042406 0.000001 -0.328919 -0.371325
  1790. 94 D(19,16,18,22) = 179.945759 -0.000009 0.130136 180.075895
  1791. 95 D(19,16,18,23) = -0.011005 0.000010 -0.509586 -0.520591
  1792. 96 D(10,11,18,16) = -0.061316 0.000020 0.164756 0.103440
  1793. 97 D(10,11,18,22) = -179.926951 -0.000017 -0.520916 -180.447867
  1794. 98 R(3,19) = 3.064363 0.002009 0.860823 3.925186
  1795. ---------------------------------------------------------------------------
  1796. Successfully symmetrized geometry.
  1797. The BAD_STEP_EXCEPTion handler:
  1798. Step is far too large.
  1799.  
  1800. Dynamic level is 0.
  1801. Consecutive backsteps is 0.
  1802. Energy ratio indicates iffy step: Trust radius decreased to 2.500e-01.
  1803.  
  1804. Re-doing last optimization step - smaller this time.
  1805. Consecutive backstep number 1.
  1806. Norm of target step-size 0.14239
  1807. Newly projected energy change : -0.0042877116
  1808.  
  1809. Back-transformation to cartesian coordinates...
  1810. Could not converge backtransformation.
  1811. Using first guess instead.
  1812.  
  1813. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
  1814. ---------------------------------------------------------------------------
  1815. Coordinate Previous Force Change New
  1816. ---------- -------- ------ ------ ------
  1817. 1 H(11,23) = 1.781598 0.082193 0.059149 1.840747
  1818. 2 H(3,21) = 2.055766 -0.007269 0.011067 2.066833
  1819. 3 R(1,2) = 1.375571 0.112225 0.007983 1.383554
  1820. 4 R(1,6) = 1.375808 0.091168 0.007402 1.383210
  1821. 5 R(1,7) = 1.081729 0.018513 0.002247 1.083976
  1822. 6 R(2,3) = 1.346134 -0.138766 -0.006493 1.339641
  1823. 7 R(2,8) = 1.086966 0.011616 0.001593 1.088559
  1824. 8 R(3,4) = 1.351535 -0.126770 -0.006876 1.344659
  1825. 9 R(4,5) = 1.347105 -0.114507 -0.007134 1.339971
  1826. 10 R(4,10) = 1.497058 0.072175 0.007299 1.504357
  1827. 11 R(5,6) = 1.346033 -0.108504 -0.005495 1.340538
  1828. 12 R(6,9) = 1.086951 0.008918 0.000957 1.087907
  1829. 13 R(10,11) = 1.233270 -0.255507 -0.009181 1.224089
  1830. 14 R(10,12) = 1.508084 -0.031800 -0.002779 1.505304
  1831. 15 R(12,13) = 1.091060 -0.012638 -0.001004 1.090055
  1832. 16 R(12,14) = 1.093750 0.002615 0.001137 1.094887
  1833. 17 R(12,15) = 1.093731 0.002720 0.000723 1.094454
  1834. 18 R(16,17) = 1.653286 0.199211 0.014845 1.668131
  1835. 19 R(16,18) = 1.344703 0.026995 0.001872 1.346575
  1836. 20 R(16,19) = 1.345798 0.047735 0.003363 1.349161
  1837. 21 R(18,22) = 1.009704 -0.056200 -0.002886 1.006818
  1838. 22 R(18,23) = 1.020469 -0.027555 -0.002432 1.018037
  1839. 23 R(19,20) = 1.009119 -0.053439 -0.002815 1.006304
  1840. 24 R(19,21) = 1.016507 -0.041198 -0.001697 1.014811
  1841. 25 B(1,2,3) = 123.531147 -0.000545 -0.726975 122.804172
  1842. 26 B(1,2,8) = 121.028583 0.000273 0.337554 121.366137
  1843. 27 B(1,6,5) = 123.552921 -0.000566 -0.662020 122.890901
  1844. 28 B(1,6,9) = 121.034229 0.000281 0.315608 121.349837
  1845. 29 B(2,1,6) = 115.803987 0.000021 0.420181 116.224168
  1846. 30 B(2,1,7) = 122.061296 -0.000003 -0.210735 121.850560
  1847. 31 B(2,3,4) = 115.791377 0.000255 0.160090 115.951467
  1848. 32 B(3,2,8) = 115.440270 0.000272 0.389421 115.829691
  1849. 33 B(3,4,5) = 125.454573 0.000660 0.741025 126.195599
  1850. 34 B(3,4,10) = 116.578677 -0.000255 -0.387806 116.190871
  1851. 35 B(4,5,6) = 115.865994 0.000175 0.067682 115.933676
  1852. 36 B(4,10,11) = 121.029788 -0.000494 -1.042125 119.987664
  1853. 37 B(4,10,12) = 118.641569 0.000301 0.608668 119.250237
  1854. 38 B(5,4,10) = 117.966749 -0.000405 -0.353254 117.613495
  1855. 39 B(5,6,9) = 115.412850 0.000286 0.346408 115.759258
  1856. 40 B(6,1,7) = 122.134717 -0.000018 -0.209446 121.925271
  1857. 41 B(10,11,23) = 160.594107 0.000400 0.170393 160.764499
  1858. 42 B(10,12,13) = 113.391297 -0.000259 -0.387929 113.003367
  1859. 43 B(10,12,14) = 108.781965 -0.000123 -0.358707 108.423258
  1860. 44 B(10,12,15) = 108.781833 -0.000123 -0.356104 108.425729
  1861. 45 B(11,10,12) = 120.328642 0.000193 0.433428 120.762071
  1862. 46 L(11,23,18) = 175.838396 0.000296 0.052415 175.890811
  1863. 47 l(11,23,18) = 180.000000 0.000001 0.000000 180.000000
  1864. 48 B(13,12,14) = 108.068605 0.000310 0.898477 108.967081
  1865. 49 B(13,12,15) = 108.068014 0.000310 0.868558 108.936572
  1866. 50 B(14,12,15) = 109.709431 -0.000114 -0.691488 109.017943
  1867. 51 B(16,18,22) = 120.300056 -0.000589 -1.163398 119.136658
  1868. 52 B(16,18,23) = 121.932269 0.000180 0.131003 122.063272
  1869. 53 B(16,19,20) = 119.631850 -0.000516 -1.209995 118.421855
  1870. 54 B(16,19,21) = 121.625474 0.000218 0.626617 122.252090
  1871. 55 B(17,16,18) = 122.839832 0.000094 0.122171 122.962003
  1872. 56 B(17,16,19) = 122.472250 0.000014 0.007255 122.479505
  1873. 57 B(18,16,19) = 114.687918 -0.000108 -0.129427 114.558491
  1874. 58 B(20,19,21) = 118.742676 0.000298 0.583378 119.326055
  1875. 59 B(22,18,23) = 117.767675 0.000409 1.032386 118.800061
  1876. 60 D(1,2,3,4) = 0.001203 -0.000000 0.027557 0.028760
  1877. 61 D(1,6,5,4) = 0.000000 0.000000 0.002169 0.002169
  1878. 62 D(2,1,6,5) = 0.000000 0.000000 -0.020608 -0.020608
  1879. 63 D(2,1,6,9) = -180.000000 -0.000000 0.001735 -179.998265
  1880. 64 D(2,3,4,5) = -0.002029 0.000000 -0.049356 -0.051385
  1881. 65 D(2,3,4,10) = -180.000000 -0.000000 0.018697 -179.981303
  1882. 66 D(3,2,1,6) = 0.000000 -0.000000 0.004147 0.004147
  1883. 67 D(3,2,1,7) = -180.000000 -0.000000 0.012576 -179.987424
  1884. 68 D(3,4,5,6) = 0.001441 -0.000000 0.034856 0.036297
  1885. 69 D(3,4,10,11) = -0.004239 0.000000 -0.102395 -0.106634
  1886. 70 D(3,4,10,12) = 179.998146 0.000000 -0.043383 179.954763
  1887. 71 D(4,3,2,8) = -179.998938 -0.000000 0.023486 -179.975451
  1888. 72 D(4,5,6,9) = 180.000000 0.000000 -0.019018 179.980982
  1889. 73 D(4,10,11,23) = 0.001572 0.000000 0.040114 0.041686
  1890. 74 D(4,10,12,13) = 0.000000 0.000000 -0.010500 -0.010500
  1891. 75 D(4,10,12,14) = -120.267711 -0.000032 -0.646469 -120.914180
  1892. 76 D(4,10,12,15) = 120.266433 0.000032 0.589960 120.856393
  1893. 77 D(5,4,10,11) = 179.998325 0.000000 -0.041132 179.957192
  1894. 78 D(5,4,10,12) = 0.000000 -0.000000 0.018589 0.018589
  1895. 79 D(5,6,1,7) = 179.998935 0.000000 -0.027978 179.970957
  1896. 80 D(6,1,2,8) = -180.000000 -0.000000 0.008587 -179.991413
  1897. 81 D(6,5,4,10) = 179.998626 0.000000 -0.033299 179.965327
  1898. 82 D(7,1,2,8) = 0.000000 -0.000000 0.017015 0.017015
  1899. 83 D(7,1,6,9) = 0.000000 -0.000000 -0.006700 -0.006700
  1900. 84 D(11,10,12,13) = -179.997851 -0.000000 0.049236 -179.948615
  1901. 85 D(11,10,12,14) = 59.734657 -0.000032 -0.586952 59.147705
  1902. 86 D(11,10,12,15) = -59.731199 0.000032 0.649477 -59.081722
  1903. 87 D(12,10,11,23) = 179.999147 0.000000 -0.019800 179.979346
  1904. 88 D(17,16,18,22) = -0.001336 0.000000 -0.032565 -0.033902
  1905. 89 D(17,16,18,23) = 180.000000 -0.000000 0.001431 180.001431
  1906. 90 D(17,16,19,20) = -0.001553 0.000000 -0.039512 -0.041065
  1907. 91 D(17,16,19,21) = 179.998450 0.000000 -0.038074 179.960376
  1908. 92 D(18,16,19,20) = 179.998710 0.000000 -0.031740 179.966970
  1909. 93 D(18,16,19,21) = -0.001287 0.000000 -0.030302 -0.031589
  1910. 94 D(19,16,18,22) = 179.998399 0.000000 -0.040380 179.958019
  1911. 95 D(19,16,18,23) = 0.000000 -0.000000 -0.006649 -0.006649
  1912. 96 D(10,11,18,16) = -0.001625 -0.000000 -0.036755 -0.038380
  1913. 97 D(10,11,18,22) = -179.998546 0.000000 0.040725 -179.957820
  1914. 98 R(3,19) = 3.032671 0.024306 0.016278 3.048949
  1915. ---------------------------------------------------------------------------
  1916. Successfully symmetrized geometry.
  1917. Writing optimization data to binary file.
  1918. Structure for next step:
  1919. Cartesian Geometry (in Angstrom)
  1920. C -2.9102184919 -2.3106370447 0.0428521633
  1921. C -2.3237675941 -1.0575310021 0.0380138486
  1922. N -0.9964475438 -0.8774644942 0.0171241324
  1923. C -0.2510108486 -1.9964580374 0.0002195768
  1924. N -0.7121321827 -3.2545836810 0.0033781761
  1925. C -2.0456215441 -3.3901828234 0.0248561623
  1926. H -3.9865030341 -2.4384410229 0.0596570247
  1927. H -2.9253105987 -0.1503755866 0.0512530660
  1928. H -2.4168953472 -4.4127744719 0.0270402041
  1929. C 1.2403485783 -1.8004837574 -0.0228381691
  1930. O 1.7088218274 -0.6695957856 -0.0273277635
  1931. C 2.1405207177 -3.0068339193 -0.0415740064
  1932. H 1.5912151026 -3.9483506429 -0.0360595604
  1933. H 2.7892968144 -2.9681773485 0.8395467182
  1934. H 2.7599378179 -2.9622886760 -0.9427780042
  1935. C 0.6474621463 2.8840705788 -0.0031328620
  1936. S 0.5968455340 4.5514291001 0.0005223786
  1937. N 1.7988614862 2.1860777148 -0.0218020233
  1938. N -0.4680315990 2.1253414103 0.0122958874
  1939. H -1.3616593946 2.5877874129 0.0271488347
  1940. H -0.4332225450 1.1111320347 0.0094185486
  1941. H 2.6738252697 2.6840264560 -0.0347283710
  1942. H 1.8137890681 1.1681524295 -0.0238128619
  1943. --------------------------
  1944. OPTKING Finished Execution
  1945. --------------------------
  1946.  
  1947. Structure for next step:
  1948. Molecular point group: c1
  1949. Full point group: C1
  1950.  
  1951. Geometry (in Angstrom), charge = 0, multiplicity = 1:
  1952.  
  1953. C -2.908230000475 -2.309532557411 0.041989584489
  1954. C -2.321779102689 -1.056426514840 0.037151269840
  1955. N -0.994459052380 -0.876360006876 0.016261553577
  1956. C -0.249022357226 -1.995353550144 -0.000643002002
  1957. N -0.710143691247 -3.253479193725 0.002515597317
  1958. C -2.043633052687 -3.389078336152 0.023993583480
  1959. H -3.984514542725 -2.437336535638 0.058794445924
  1960. H -2.923322107270 -0.149271099357 0.050390487195
  1961. H -2.414906855790 -4.411669984656 0.026177625287
  1962. C 1.242337069747 -1.799379270140 -0.023700747900
  1963. O 1.710810318862 -0.668491298314 -0.028190342266
  1964. C 2.142509209102 -3.005729431978 -0.042436585173
  1965. H 1.593203593976 -3.947246155612 -0.036922139183
  1966. H 2.791285305807 -2.967072861186 0.838684139378
  1967. H 2.761926309310 -2.961184188752 -0.943640582949
  1968. C 0.649450637698 2.885175066105 -0.003995440757
  1969. S 0.598834025398 4.552533587387 -0.000340200166
  1970. N 1.800849977587 2.187182202121 -0.022664602061
  1971. N -0.466043107552 2.126445897607 0.011433308585
  1972. H -1.359670903220 2.588891900165 0.026286255906
  1973. H -0.431234053560 1.112236521960 0.008555969835
  1974. H 2.675813761101 2.685130943324 -0.035590949775
  1975. H 1.815777559530 1.169256916819 -0.024675440685
  1976.  
  1977. gradient() will perform analytic gradient computation.
  1978.  
  1979. *** tstart() called on michal-Lenovo-G780
  1980. *** at Wed Jan 18 22:33:31 2017
  1981.  
  1982.  
  1983. ---------------------------------------------------------
  1984. SCF
  1985. by Justin Turney, Rob Parrish, and Andy Simmonett
  1986. RKS Reference
  1987. 8 Threads, 11000 MiB Core
  1988. ---------------------------------------------------------
  1989.  
  1990. ==> Geometry <==
  1991.  
  1992. Molecular point group: c1
  1993. Full point group: C1
  1994.  
  1995. Geometry (in Angstrom), charge = 0, multiplicity = 1:
  1996.  
  1997. Center X Y Z Mass
  1998. ------------ ----------------- ----------------- ----------------- -----------------
  1999. C -2.908230000475 -2.309532557411 0.041989584489 12.000000000000
  2000. C -2.321779102689 -1.056426514840 0.037151269840 12.000000000000
  2001. N -0.994459052380 -0.876360006876 0.016261553577 14.003074004780
  2002. C -0.249022357226 -1.995353550144 -0.000643002002 12.000000000000
  2003. N -0.710143691247 -3.253479193725 0.002515597317 14.003074004780
  2004. C -2.043633052687 -3.389078336152 0.023993583480 12.000000000000
  2005. H -3.984514542725 -2.437336535638 0.058794445924 1.007825032070
  2006. H -2.923322107270 -0.149271099357 0.050390487195 1.007825032070
  2007. H -2.414906855790 -4.411669984656 0.026177625287 1.007825032070
  2008. C 1.242337069747 -1.799379270140 -0.023700747900 12.000000000000
  2009. O 1.710810318862 -0.668491298314 -0.028190342266 15.994914619560
  2010. C 2.142509209102 -3.005729431978 -0.042436585173 12.000000000000
  2011. H 1.593203593976 -3.947246155612 -0.036922139183 1.007825032070
  2012. H 2.791285305807 -2.967072861186 0.838684139378 1.007825032070
  2013. H 2.761926309310 -2.961184188752 -0.943640582949 1.007825032070
  2014. C 0.649450637698 2.885175066105 -0.003995440757 12.000000000000
  2015. S 0.598834025398 4.552533587387 -0.000340200166 31.972070999000
  2016. N 1.800849977587 2.187182202121 -0.022664602061 14.003074004780
  2017. N -0.466043107552 2.126445897607 0.011433308585 14.003074004780
  2018. H -1.359670903220 2.588891900165 0.026286255906 1.007825032070
  2019. H -0.431234053560 1.112236521960 0.008555969835 1.007825032070
  2020. H 2.675813761101 2.685130943324 -0.035590949775 1.007825032070
  2021. H 1.815777559530 1.169256916819 -0.024675440685 1.007825032070
  2022.  
  2023. Running in c1 symmetry.
  2024.  
  2025. Rotational constants: A = 0.04024 B = 0.01045 C = 0.00831 [cm^-1]
  2026. Rotational constants: A = 1206.44322 B = 313.14757 C = 249.00848 [MHz]
  2027. Nuclear repulsion = 823.877729808912591
  2028.  
  2029. Charge = 0
  2030. Multiplicity = 1
  2031. Electrons = 104
  2032. Nalpha = 52
  2033. Nbeta = 52
  2034.  
  2035. ==> Algorithm <==
  2036.  
  2037. SCF Algorithm Type is DF.
  2038. DIIS enabled.
  2039. MOM disabled.
  2040. Fractional occupation disabled.
  2041. Guess Type is READ.
  2042. Energy threshold = 1.00e-08
  2043. Density threshold = 1.00e-08
  2044. Integral threshold = 0.00e+00
  2045.  
  2046. ==> Primary Basis <==
  2047.  
  2048. Basis Set: file /home/michal_a/psi4conda/envs/p4env/share/psi4/basis/aug-cc-pvdz.gbs
  2049. Number of shells: 169
  2050. Number of basis function: 393
  2051. Number of Cartesian functions: 419
  2052. Spherical Harmonics?: true
  2053. Max angular momentum: 2
  2054.  
  2055. ==> DFT Potential <==
  2056.  
  2057. => M05-2X Composite Functional <=
  2058.  
  2059. Heavily Parameterized Hybrid Meta-GGA XC Functional
  2060.  
  2061. Zhao et. al., J. Chem. Theory Comput., 2, 364, 2006
  2062.  
  2063. Points = 5000
  2064. Deriv = 1
  2065. GGA = TRUE
  2066. Meta = TRUE
  2067.  
  2068. X_LRC = FALSE
  2069. X_Hybrid = TRUE
  2070. X_Alpha = 5.600000E-01
  2071. X_Omega = 0.000000E+00
  2072. C_LRC = FALSE
  2073. C_Hybrid = FALSE
  2074. C_Alpha = 0.000000E+00
  2075. C_Omega = 0.000000E+00
  2076.  
  2077. => Exchange Functionals <=
  2078.  
  2079. 0.4400 M05_2X_X
  2080. 0.5600 HF
  2081.  
  2082. => Correlation Functionals <=
  2083.  
  2084. 1.0000 M05_2X_C
  2085.  
  2086. => Molecular Quadrature <=
  2087.  
  2088. Radial Scheme = TREUTLER
  2089. Pruning Scheme = FLAT
  2090. Nuclear Scheme = TREUTLER
  2091.  
  2092. BS radius alpha = 1
  2093. Pruning alpha = 1
  2094. Radial Points = 75
  2095. Spherical Points = 302
  2096. Total Points = 520950
  2097. Total Blocks = 454
  2098. Max Points = 4919
  2099. Max Functions = 380
  2100.  
  2101. Reading orbitals from file 180, no projection.
  2102.  
  2103. ==> Pre-Iterations <==
  2104.  
  2105. -------------------------------------------------------
  2106. Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
  2107. -------------------------------------------------------
  2108. A 393 393 0 0 0 0
  2109. -------------------------------------------------------
  2110. Total 393 393 52 52 52 0
  2111. -------------------------------------------------------
  2112.  
  2113. ==> Integral Setup <==
  2114.  
  2115. ==> DFJK: Density-Fitted J/K Matrices <==
  2116.  
  2117. J tasked: Yes
  2118. K tasked: Yes
  2119. wK tasked: No
  2120. OpenMP threads: 8
  2121. Integrals threads: 8
  2122. Memory (MB): 7867
  2123. Algorithm: Core
  2124. Integral Cache: NONE
  2125. Schwarz Cutoff: 1E-12
  2126. Fitting Condition: 1E-12
  2127.  
  2128. => Auxiliary Basis Set <=
  2129.  
  2130. Basis Set: file /home/michal_a/psi4conda/envs/p4env/share/psi4/basis/aug-cc-pvdz-jkfit.gbs
  2131. Number of shells: 496
  2132. Number of basis function: 1480
  2133. Number of Cartesian functions: 1712
  2134. Spherical Harmonics?: true
  2135. Max angular momentum: 3
  2136.  
  2137. Minimum eigenvalue in the overlap matrix is 4.4180790774E-06.
  2138. Using Symmetric Orthogonalization.
  2139.  
  2140. SCF Guess: Orbitals guess was supplied from a previous computation.
  2141.  
  2142. ==> Iterations <==
  2143.  
  2144. Total Energy Delta E RMS |[F,P]|
  2145.  
  2146. @DF-RKS iter 0: -965.21261437591511 -9.65213e+02 4.89082e-04
  2147. @DF-RKS iter 1: -965.21424904598700 -1.63467e-03 6.69068e-05
  2148. @DF-RKS iter 2: -965.21441427115451 -1.65225e-04 6.31657e-05 DIIS
  2149. @DF-RKS iter 3: -965.21468062544886 -2.66354e-04 1.41461e-05 DIIS
  2150. @DF-RKS iter 4: -965.21469369133172 -1.30659e-05 6.76600e-06 DIIS
  2151. @DF-RKS iter 5: -965.21469718873846 -3.49741e-06 2.26234e-06 DIIS
  2152. @DF-RKS iter 6: -965.21469765654365 -4.67805e-07 9.06295e-07 DIIS
  2153. @DF-RKS iter 7: -965.21469775581420 -9.92706e-08 3.42026e-07 DIIS
  2154. @DF-RKS iter 8: -965.21469778129938 -2.54852e-08 1.66339e-07 DIIS
  2155. @DF-RKS iter 9: -965.21469778816549 -6.86612e-09 6.17010e-08 DIIS
  2156. @DF-RKS iter 10: -965.21469778904680 -8.81300e-10 3.20101e-08 DIIS
  2157. @DF-RKS iter 11: -965.21469778921119 -1.64391e-10 1.20385e-08 DIIS
  2158. @DF-RKS iter 12: -965.21469778922415 -1.29603e-11 5.45307e-09 DIIS
  2159.  
  2160. ==> Post-Iterations <==
  2161.  
  2162. Orbital Energies (a.u.)
  2163. -----------------------
  2164.  
  2165. Doubly Occupied:
  2166.  
  2167. 1A -89.928127 2A -19.724306 3A -14.864167
  2168. 4A -14.863732 5A -14.802369 6A -14.799384
  2169. 7A -10.718080 8A -10.702529 9A -10.682398
  2170. 10A -10.681567 11A -10.673441 12A -10.646508
  2171. 13A -10.601355 14A -8.173993 15A -6.097661
  2172. 16A -6.093682 17A -6.091616 18A -1.213697
  2173. 19A -1.159034 20A -1.076927 21A -1.054438
  2174. 22A -0.971554 23A -0.962285 24A -0.883584
  2175. 25A -0.814519 26A -0.801643 27A -0.795753
  2176. 28A -0.709139 29A -0.681860 30A -0.647998
  2177. 31A -0.645645 32A -0.616653 33A -0.602819
  2178. 34A -0.580248 35A -0.575744 36A -0.552268
  2179. 37A -0.549702 38A -0.535513 39A -0.534821
  2180. 40A -0.528626 41A -0.485507 42A -0.467278
  2181. 43A -0.462996 44A -0.439103 45A -0.427909
  2182. 46A -0.401411 47A -0.390186 48A -0.377752
  2183. 49A -0.364331 50A -0.318377 51A -0.240693
  2184. 52A -0.236778
  2185.  
  2186. Virtual:
  2187.  
  2188. 53A -0.082308 54A -0.052817 55A 0.005640
  2189. 56A 0.021907 57A 0.027604 58A 0.029441
  2190. 59A 0.043420 60A 0.047089 61A 0.049878
  2191. 62A 0.053339 63A 0.061837 64A 0.069862
  2192. 65A 0.070876 66A 0.076122 67A 0.086365
  2193. 68A 0.094594 69A 0.097502 70A 0.097587
  2194. 71A 0.102278 72A 0.108032 73A 0.111670
  2195. 74A 0.114386 75A 0.115658 76A 0.117086
  2196. 77A 0.122118 78A 0.126828 79A 0.135814
  2197. 80A 0.139852 81A 0.144292 82A 0.145136
  2198. 83A 0.154044 84A 0.155146 85A 0.159301
  2199. 86A 0.164386 87A 0.166875 88A 0.169009
  2200. 89A 0.178452 90A 0.179066 91A 0.183820
  2201. 92A 0.185235 93A 0.187691 94A 0.190881
  2202. 95A 0.191627 96A 0.205627 97A 0.210932
  2203. 98A 0.211566 99A 0.214251 100A 0.221625
  2204. 101A 0.222719 102A 0.228621 103A 0.235813
  2205. 104A 0.239057 105A 0.243609 106A 0.249870
  2206. 107A 0.250013 108A 0.259264 109A 0.260405
  2207. 110A 0.267602 111A 0.272303 112A 0.274987
  2208. 113A 0.281525 114A 0.282146 115A 0.283435
  2209. 116A 0.294511 117A 0.298505 118A 0.299102
  2210. 119A 0.301748 120A 0.305674 121A 0.317972
  2211. 122A 0.325022 123A 0.330569 124A 0.334851
  2212. 125A 0.335915 126A 0.340812 127A 0.341577
  2213. 128A 0.357259 129A 0.358625 130A 0.362319
  2214. 131A 0.365279 132A 0.368552 133A 0.374468
  2215. 134A 0.374867 135A 0.382562 136A 0.391305
  2216. 137A 0.393536 138A 0.403052 139A 0.406019
  2217. 140A 0.406715 141A 0.412440 142A 0.417301
  2218. 143A 0.424973 144A 0.431510 145A 0.437064
  2219. 146A 0.444601 147A 0.450893 148A 0.451098
  2220. 149A 0.456576 150A 0.460630 151A 0.468651
  2221. 152A 0.469219 153A 0.477651 154A 0.479788
  2222. 155A 0.490810 156A 0.492915 157A 0.506529
  2223. 158A 0.508576 159A 0.512204 160A 0.519610
  2224. 161A 0.520330 162A 0.529906 163A 0.536077
  2225. 164A 0.541916 165A 0.547278 166A 0.559227
  2226. 167A 0.566149 168A 0.575862 169A 0.579294
  2227. 170A 0.582543 171A 0.590669 172A 0.595022
  2228. 173A 0.595176 174A 0.605847 175A 0.612857
  2229. 176A 0.617606 177A 0.621887 178A 0.622478
  2230. 179A 0.632998 180A 0.636513 181A 0.636815
  2231. 182A 0.644865 183A 0.648105 184A 0.655485
  2232. 185A 0.665082 186A 0.666066 187A 0.669592
  2233. 188A 0.679652 189A 0.680369 190A 0.691593
  2234. 191A 0.693525 192A 0.698909 193A 0.708397
  2235. 194A 0.713507 195A 0.713819 196A 0.724260
  2236. 197A 0.724388 198A 0.738209 199A 0.742600
  2237. 200A 0.761450 201A 0.762809 202A 0.770785
  2238. 203A 0.773625 204A 0.791656 205A 0.798127
  2239. 206A 0.798556 207A 0.801764 208A 0.804485
  2240. 209A 0.812934 210A 0.815887 211A 0.816373
  2241. 212A 0.828650 213A 0.834268 214A 0.848766
  2242. 215A 0.850526 216A 0.861273 217A 0.880492
  2243. 218A 0.890380 219A 0.898830 220A 0.908190
  2244. 221A 0.920818 222A 0.921804 223A 0.929760
  2245. 224A 0.935063 225A 0.937822 226A 0.957544
  2246. 227A 0.965145 228A 0.965451 229A 0.972317
  2247. 230A 0.977478 231A 0.981603 232A 0.998876
  2248. 233A 1.003627 234A 1.007838 235A 1.018362
  2249. 236A 1.029079 237A 1.039698 238A 1.051995
  2250. 239A 1.059505 240A 1.066136 241A 1.079334
  2251. 242A 1.082010 243A 1.094807 244A 1.100790
  2252. 245A 1.120964 246A 1.126737 247A 1.136225
  2253. 248A 1.159700 249A 1.175340 250A 1.179093
  2254. 251A 1.193741 252A 1.212449 253A 1.214079
  2255. 254A 1.216865 255A 1.219115 256A 1.246831
  2256. 257A 1.269472 258A 1.303100 259A 1.304428
  2257. 260A 1.323060 261A 1.330855 262A 1.348982
  2258. 263A 1.354517 264A 1.360516 265A 1.365825
  2259. 266A 1.379794 267A 1.403833 268A 1.408091
  2260. 269A 1.416173 270A 1.424048 271A 1.446270
  2261. 272A 1.455147 273A 1.464885 274A 1.487097
  2262. 275A 1.490477 276A 1.494142 277A 1.499094
  2263. 278A 1.512463 279A 1.515749 280A 1.545018
  2264. 281A 1.566811 282A 1.572910 283A 1.597338
  2265. 284A 1.600884 285A 1.612387 286A 1.617487
  2266. 287A 1.635267 288A 1.640389 289A 1.647429
  2267. 290A 1.656711 291A 1.670455 292A 1.683370
  2268. 293A 1.687018 294A 1.691688 295A 1.723454
  2269. 296A 1.727698 297A 1.752457 298A 1.759957
  2270. 299A 1.776324 300A 1.795637 301A 1.799721
  2271. 302A 1.819793 303A 1.828412 304A 1.839854
  2272. 305A 1.842961 306A 1.846886 307A 1.857048
  2273. 308A 1.860133 309A 1.891820 310A 1.904151
  2274. 311A 1.928338 312A 1.941228 313A 1.950842
  2275. 314A 1.955744 315A 1.972699 316A 1.992491
  2276. 317A 2.002318 318A 2.005275 319A 2.019893
  2277. 320A 2.032951 321A 2.040909 322A 2.043693
  2278. 323A 2.046485 324A 2.064634 325A 2.070414
  2279. 326A 2.085109 327A 2.111577 328A 2.127839
  2280. 329A 2.130111 330A 2.140538 331A 2.158159
  2281. 332A 2.176129 333A 2.197397 334A 2.208214
  2282. 335A 2.221216 336A 2.256414 337A 2.270643
  2283. 338A 2.292224 339A 2.293346 340A 2.322785
  2284. 341A 2.344000 342A 2.363997 343A 2.385379
  2285. 344A 2.395377 345A 2.400044 346A 2.424272
  2286. 347A 2.449083 348A 2.470445 349A 2.477164
  2287. 350A 2.509803 351A 2.521826 352A 2.526355
  2288. 353A 2.537655 354A 2.547262 355A 2.552129
  2289. 356A 2.564922 357A 2.567001 358A 2.592688
  2290. 359A 2.607344 360A 2.608918 361A 2.617166
  2291. 362A 2.636843 363A 2.664353 364A 2.683205
  2292. 365A 2.700921 366A 2.717096 367A 2.729434
  2293. 368A 2.770935 369A 2.789005 370A 2.820239
  2294. 371A 2.854423 372A 2.875380 373A 2.943890
  2295. 374A 2.984050 375A 2.996841 376A 3.054128
  2296. 377A 3.070031 378A 3.086199 379A 3.143261
  2297. 380A 3.178830 381A 3.210483 382A 3.253037
  2298. 383A 3.286666 384A 3.447231 385A 3.467559
  2299. 386A 3.498135 387A 3.501650 388A 3.602696
  2300. 389A 3.644563 390A 3.733912 391A 3.750488
  2301. 392A 3.822847 393A 4.151757
  2302.  
  2303. Final Occupation by Irrep:
  2304. A
  2305. DOCC [ 52 ]
  2306.  
  2307. Energy converged.
  2308.  
  2309. @DF-RKS Final Energy: -965.21469778922415
  2310.  
  2311. => Energetics <=
  2312.  
  2313. Nuclear Repulsion Energy = 823.8777298089125907
  2314. One-Electron Energy = -2954.0928052751255564
  2315. Two-Electron Energy = 1212.8421596916093677
  2316. DFT Exchange-Correlation Energy = -47.8417820146205415
  2317. Empirical Dispersion Energy = 0.0000000000000000
  2318. PCM Polarization Energy = 0.0000000000000000
  2319. EFP Energy = 0.0000000000000000
  2320. Total Energy = -965.2146977892241466
  2321.  
  2322. Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
  2323.  
  2324. Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
  2325.  
  2326. Properties computed using the SCF density matrix
  2327.  
  2328. Nuclear Dipole Moment: (a.u.)
  2329. X: 0.5167 Y: -8.6192 Z: -0.0301
  2330.  
  2331. Electronic Dipole Moment: (a.u.)
  2332. X: -2.0927 Y: 4.1093 Z: 0.0454
  2333.  
  2334. Dipole Moment: (a.u.)
  2335. X: -1.5760 Y: -4.5099 Z: 0.0153 Total: 4.7774
  2336.  
  2337. Dipole Moment: (Debye)
  2338. X: -4.0058 Y: -11.4631 Z: 0.0390 Total: 12.1429
  2339.  
  2340.  
  2341. *** tstop() called on michal-Lenovo-G780 at Wed Jan 18 22:50:51 2017
  2342. Module time:
  2343. user time = 1164.04 seconds = 19.40 minutes
  2344. system time = 3.66 seconds = 0.06 minutes
  2345. total time = 1040 seconds = 17.33 minutes
  2346. Total time:
  2347. user time = 4693.25 seconds = 78.22 minutes
  2348. system time = 15.94 seconds = 0.27 minutes
  2349. total time = 4060 seconds = 67.67 minutes
  2350.  
  2351. *** tstart() called on michal-Lenovo-G780
  2352. *** at Wed Jan 18 22:50:51 2017
  2353.  
  2354.  
  2355. ------------------------------------------------------------
  2356. SCF GRAD
  2357. Rob Parrish, Justin Turney,
  2358. Andy Simmonett, and Alex Sokolov
  2359. ------------------------------------------------------------
  2360.  
  2361. ==> Geometry <==
  2362.  
  2363. Molecular point group: c1
  2364. Full point group: C1
  2365.  
  2366. Geometry (in Angstrom), charge = 0, multiplicity = 1:
  2367.  
  2368. Center X Y Z Mass
  2369. ------------ ----------------- ----------------- ----------------- -----------------
  2370. C -2.908230000475 -2.309532557411 0.041989584489 12.000000000000
  2371. C -2.321779102689 -1.056426514840 0.037151269840 12.000000000000
  2372. N -0.994459052380 -0.876360006876 0.016261553577 14.003074004780
  2373. C -0.249022357226 -1.995353550144 -0.000643002002 12.000000000000
  2374. N -0.710143691247 -3.253479193725 0.002515597317 14.003074004780
  2375. C -2.043633052687 -3.389078336152 0.023993583480 12.000000000000
  2376. H -3.984514542725 -2.437336535638 0.058794445924 1.007825032070
  2377. H -2.923322107270 -0.149271099357 0.050390487195 1.007825032070
  2378. H -2.414906855790 -4.411669984656 0.026177625287 1.007825032070
  2379. C 1.242337069747 -1.799379270140 -0.023700747900 12.000000000000
  2380. O 1.710810318862 -0.668491298314 -0.028190342266 15.994914619560
  2381. C 2.142509209102 -3.005729431978 -0.042436585173 12.000000000000
  2382. H 1.593203593976 -3.947246155612 -0.036922139183 1.007825032070
  2383. H 2.791285305807 -2.967072861186 0.838684139378 1.007825032070
  2384. H 2.761926309310 -2.961184188752 -0.943640582949 1.007825032070
  2385. C 0.649450637698 2.885175066105 -0.003995440757 12.000000000000
  2386. S 0.598834025398 4.552533587387 -0.000340200166 31.972070999000
  2387. N 1.800849977587 2.187182202121 -0.022664602061 14.003074004780
  2388. N -0.466043107552 2.126445897607 0.011433308585 14.003074004780
  2389. H -1.359670903220 2.588891900165 0.026286255906 1.007825032070
  2390. H -0.431234053560 1.112236521960 0.008555969835 1.007825032070
  2391. H 2.675813761101 2.685130943324 -0.035590949775 1.007825032070
  2392. H 1.815777559530 1.169256916819 -0.024675440685 1.007825032070
  2393.  
  2394. Nuclear repulsion = 823.877729808912591
  2395.  
  2396. ==> Basis Set <==
  2397.  
  2398. Basis Set: file /home/michal_a/psi4conda/envs/p4env/share/psi4/basis/aug-cc-pvdz.gbs
  2399. Number of shells: 169
  2400. Number of basis function: 393
  2401. Number of Cartesian functions: 419
  2402. Spherical Harmonics?: true
  2403. Max angular momentum: 2
  2404.  
  2405. ==> DFJKGrad: Density-Fitted SCF Gradients <==
  2406.  
  2407. Gradient: 1
  2408. J tasked: Yes
  2409. K tasked: Yes
  2410. wK tasked: No
  2411. OpenMP threads: 8
  2412. Integrals threads: 8
  2413. Memory (MB): 7867
  2414. Schwarz Cutoff: 0E+00
  2415. Fitting Condition: 1E-12
  2416.  
  2417. => Auxiliary Basis Set <=
  2418.  
  2419. Basis Set: file /home/michal_a/psi4conda/envs/p4env/share/psi4/basis/aug-cc-pvdz-jkfit.gbs
  2420. Number of shells: 496
  2421. Number of basis function: 1480
  2422. Number of Cartesian functions: 1712
  2423. Spherical Harmonics?: true
  2424. Max angular momentum: 3
  2425.  
  2426. ==> DFT Potential <==
  2427.  
  2428. => M05-2X Composite Functional <=
  2429.  
  2430. Heavily Parameterized Hybrid Meta-GGA XC Functional
  2431.  
  2432. Zhao et. al., J. Chem. Theory Comput., 2, 364, 2006
  2433.  
  2434. Points = 5000
  2435. Deriv = 1
  2436. GGA = TRUE
  2437. Meta = TRUE
  2438.  
  2439. X_LRC = FALSE
  2440. X_Hybrid = TRUE
  2441. X_Alpha = 5.600000E-01
  2442. X_Omega = 0.000000E+00
  2443. C_LRC = FALSE
  2444. C_Hybrid = FALSE
  2445. C_Alpha = 0.000000E+00
  2446. C_Omega = 0.000000E+00
  2447.  
  2448. => Exchange Functionals <=
  2449.  
  2450. 0.4400 M05_2X_X
  2451. 0.5600 HF
  2452.  
  2453. => Correlation Functionals <=
  2454.  
  2455. 1.0000 M05_2X_C
  2456.  
  2457. => Molecular Quadrature <=
  2458.  
  2459. Radial Scheme = TREUTLER
  2460. Pruning Scheme = FLAT
  2461. Nuclear Scheme = TREUTLER
  2462.  
  2463. BS radius alpha = 1
  2464. Pruning alpha = 1
  2465. Radial Points = 75
  2466. Spherical Points = 302
  2467. Total Points = 520950
  2468. Total Blocks = 454
  2469. Max Points = 4919
  2470. Max Functions = 380
  2471.  
  2472.  
  2473. -Total Gradient:
  2474. Atom X Y Z
  2475. ------ ----------------- ----------------- -----------------
  2476. 1 0.001708333999 0.001881171834 -0.000016976133
  2477. 2 -0.011346509753 -0.011078671740 0.000141599707
  2478. 3 0.003806947399 0.014151572760 0.000079077103
  2479. 4 0.017252449973 -0.001927064573 -0.000478008583
  2480. 5 0.002962212235 -0.009981508931 -0.000061906080
  2481. 6 -0.008785501561 0.007223202659 0.000219680180
  2482. 7 0.000750365122 0.000180058472 -0.000026214157
  2483. 8 0.000600937226 0.000147384343 -0.000012272149
  2484. 9 0.000666159541 0.000032138113 -0.000025327920
  2485. 10 -0.018767902779 -0.013522328609 0.000442592536
  2486. 11 0.010767684363 0.021992539144 -0.000168685540
  2487. 12 0.002970802611 0.005316199767 -0.000265050344
  2488. 13 0.001362640670 -0.002042601275 -0.000068037411
  2489. 14 -0.001186698280 -0.002215245447 0.001486192196
  2490. 15 -0.001410596563 -0.002262486812 -0.001229940277
  2491. 16 -0.001646908484 0.008427292937 0.000061750825
  2492. 17 0.000591535941 -0.012568920211 -0.000043010211
  2493. 18 -0.007887674751 0.006949466736 0.000134048395
  2494. 19 0.006348208139 0.004749929586 -0.000084441930
  2495. 20 -0.004898023819 -0.001809616101 0.000083950096
  2496. 21 -0.001041388235 -0.002441940733 -0.000031486889
  2497. 22 0.005612876302 -0.001879566864 -0.000098139685
  2498. 23 0.001902527916 -0.010036270904 -0.000041194523
  2499.  
  2500.  
  2501. *** tstop() called on michal-Lenovo-G780 at Wed Jan 18 22:53:19 2017
  2502. Module time:
  2503. user time = 256.44 seconds = 4.27 minutes
  2504. system time = 1.26 seconds = 0.02 minutes
  2505. total time = 148 seconds = 2.47 minutes
  2506. Total time:
  2507. user time = 4949.69 seconds = 82.49 minutes
  2508. system time = 17.20 seconds = 0.29 minutes
  2509. total time = 4208 seconds = 70.13 minutes
  2510.  
  2511. -----------------------------------------
  2512. OPTKING 2.0: for geometry optimizations
  2513. - R.A. King, Bethel University
  2514. -----------------------------------------
  2515.  
  2516. Previous internal coordinate definitions found.
  2517. ---Fragment 1 Geometry and Gradient---
  2518. C -5.4957582323 -4.3643840285 0.0793488151
  2519. C -4.3875266451 -1.9963567926 0.0702057255
  2520. N -1.8792552594 -1.6560804068 0.0307298828
  2521. C -0.4705840561 -3.7706717481 -0.0012150977
  2522. N -1.3419770915 -6.1481846552 0.0047537900
  2523. C -3.8619067857 -6.4044298982 0.0453413017
  2524. H -7.5296412583 -4.6058985460 0.1111054009
  2525. H -5.5242781810 -0.2820814973 0.0952242205
  2526. H -4.5635125939 -8.3368480597 0.0494685426
  2527. C 2.3476768266 -3.4003340298 -0.0447879227
  2528. O 3.2329629680 -1.2632654760 -0.0532720265
  2529. C 4.0487556424 -5.6800054560 -0.0801935240
  2530. H 3.0107184665 -7.4592142132 -0.0697727313
  2531. H 5.2747647867 -5.6069551240 1.5848833354
  2532. H 5.2192843238 -5.5958271458 -1.7832222696
  2533. C 1.2272838421 5.4521907204 -0.0075502888
  2534. S 1.1316323071 8.6030416909 -0.0006428851
  2535. N 3.4031132641 4.1331753647 -0.0428298908
  2536. N -0.8806938394 4.0184003829 0.0216058220
  2537. H -2.5694056379 4.8922966790 0.0496738247
  2538. H -0.8149142604 2.1018224215 0.0161684398
  2539. H 5.0565551911 5.0741621138 -0.0672571479
  2540. H 3.4313223058 2.2095753518 -0.0466298251
  2541. 0.0017083340 0.0018811718 -0.0000169761
  2542. -0.0113465098 -0.0110786717 0.0001415997
  2543. 0.0038069474 0.0141515728 0.0000790771
  2544. 0.0172524500 -0.0019270646 -0.0004780086
  2545. 0.0029622122 -0.0099815089 -0.0000619061
  2546. -0.0087855016 0.0072232027 0.0002196802
  2547. 0.0007503651 0.0001800585 -0.0000262142
  2548. 0.0006009372 0.0001473843 -0.0000122721
  2549. 0.0006661595 0.0000321381 -0.0000253279
  2550. -0.0187679028 -0.0135223286 0.0004425925
  2551. 0.0107676844 0.0219925391 -0.0001686855
  2552. 0.0029708026 0.0053161998 -0.0002650503
  2553. 0.0013626407 -0.0020426013 -0.0000680374
  2554. -0.0011866983 -0.0022152454 0.0014861922
  2555. -0.0014105966 -0.0022624868 -0.0012299403
  2556. -0.0016469085 0.0084272929 0.0000617508
  2557. 0.0005915359 -0.0125689202 -0.0000430102
  2558. -0.0078876748 0.0069494667 0.0001340484
  2559. 0.0063482081 0.0047499296 -0.0000844419
  2560. -0.0048980238 -0.0018096161 0.0000839501
  2561. -0.0010413882 -0.0024419407 -0.0000314869
  2562. 0.0056128763 -0.0018795669 -0.0000981397
  2563. 0.0019025279 -0.0100362709 -0.0000411945
  2564.  
  2565. ---Fragment 1 Intrafragment Coordinates---
  2566. - Coordinate - - BOHR/RAD - - ANG/DEG -
  2567. H(11,23) = 3.478507 1.840747
  2568. H(3,21) = 3.905748 2.066833
  2569. R(1,2) = 2.614539 1.383554
  2570. R(1,6) = 2.613889 1.383210
  2571. R(1,7) = 2.048418 1.083976
  2572. R(2,3) = 2.531555 1.339641
  2573. R(2,8) = 2.057078 1.088559
  2574. R(3,4) = 2.541038 1.344659
  2575. R(4,5) = 2.532179 1.339971
  2576. R(4,10) = 2.842823 1.504357
  2577. R(5,6) = 2.533250 1.340538
  2578. R(6,9) = 2.055847 1.087907
  2579. R(10,11) = 2.313194 1.224089
  2580. R(10,12) = 2.844613 1.505304
  2581. R(12,13) = 2.059906 1.090055
  2582. R(12,14) = 2.069037 1.094887
  2583. R(12,15) = 2.068219 1.094454
  2584. R(16,17) = 3.152310 1.668131
  2585. R(16,18) = 2.544657 1.346575
  2586. R(16,19) = 2.549544 1.349161
  2587. R(18,22) = 1.902610 1.006818
  2588. R(18,23) = 1.923811 1.018037
  2589. R(19,20) = 1.901639 1.006304
  2590. R(19,21) = 1.917714 1.014811
  2591. B(1,2,3) = 2.143337 122.804172
  2592. B(1,2,8) = 2.118239 121.366137
  2593. B(1,6,5) = 2.144851 122.890901
  2594. B(1,6,9) = 2.117954 121.349837
  2595. B(2,1,6) = 2.028494 116.224168
  2596. B(2,1,7) = 2.126693 121.850560
  2597. B(2,3,4) = 2.023735 115.951467
  2598. B(3,2,8) = 2.021609 115.829691
  2599. B(3,4,5) = 2.202529 126.195599
  2600. B(3,4,10) = 2.027913 116.190871
  2601. B(4,5,6) = 2.023424 115.933676
  2602. B(4,10,11) = 2.094180 119.987664
  2603. B(4,10,12) = 2.081309 119.250237
  2604. B(5,4,10) = 2.052743 117.613495
  2605. B(5,6,9) = 2.020380 115.759258
  2606. B(6,1,7) = 2.127997 121.925271
  2607. B(10,11,23) = 2.805870 160.764499
  2608. B(10,12,13) = 1.972281 113.003367
  2609. B(10,12,14) = 1.892343 108.423258
  2610. B(10,12,15) = 1.892386 108.425729
  2611. B(11,10,12) = 2.107696 120.762071
  2612. L(11,23,18) = 3.069874 175.890811
  2613. l(11,23,18) = 3.141593 180.000000
  2614. B(13,12,14) = 1.901834 108.967081
  2615. B(13,12,15) = 1.901302 108.936572
  2616. B(14,12,15) = 1.902722 109.017943
  2617. B(16,18,22) = 2.079327 119.136658
  2618. B(16,18,23) = 2.130406 122.063272
  2619. B(16,19,20) = 2.066851 118.421855
  2620. B(16,19,21) = 2.133701 122.252090
  2621. B(17,16,18) = 2.146092 122.962003
  2622. B(17,16,19) = 2.137671 122.479505
  2623. B(18,16,19) = 1.999423 114.558491
  2624. B(20,19,21) = 2.082633 119.326055
  2625. B(22,18,23) = 2.073452 118.800061
  2626. D(1,2,3,4) = 0.000502 0.028760
  2627. D(1,6,5,4) = 0.000038 0.002169
  2628. D(2,1,6,5) = -0.000360 -0.020608
  2629. D(2,1,6,9) = -3.141562 -179.998265
  2630. D(2,3,4,5) = -0.000897 -0.051385
  2631. D(2,3,4,10) = -3.141266 -179.981303
  2632. D(3,2,1,6) = 0.000072 0.004147
  2633. D(3,2,1,7) = -3.141373 -179.987424
  2634. D(3,4,5,6) = 0.000634 0.036297
  2635. D(3,4,10,11) = -0.001861 -0.106634
  2636. D(3,4,10,12) = 3.140803 179.954763
  2637. D(4,3,2,8) = -3.141164 -179.975451
  2638. D(4,5,6,9) = 3.141261 179.980982
  2639. D(4,10,11,23) = 0.000728 0.041686
  2640. D(4,10,12,13) = -0.000183 -0.010500
  2641. D(4,10,12,14) = -2.110351 -120.914180
  2642. D(4,10,12,15) = 2.109342 120.856393
  2643. D(5,4,10,11) = 3.140846 179.957192
  2644. D(5,4,10,12) = 0.000324 0.018589
  2645. D(5,6,1,7) = 3.141086 179.970957
  2646. D(6,1,2,8) = -3.141443 -179.991413
  2647. D(6,5,4,10) = 3.140987 179.965327
  2648. D(7,1,2,8) = 0.000297 0.017015
  2649. D(7,1,6,9) = -0.000117 -0.006700
  2650. D(11,10,12,13) = -3.140696 -179.948615
  2651. D(11,10,12,14) = 1.032322 59.147705
  2652. D(11,10,12,15) = -1.031171 -59.081722
  2653. D(12,10,11,23) = 3.141232 179.979346
  2654. D(17,16,18,22) = -0.000592 -0.033902
  2655. D(17,16,18,23) = -3.141568 -179.998569
  2656. D(17,16,19,20) = -0.000717 -0.041065
  2657. D(17,16,19,21) = 3.140901 179.960376
  2658. D(18,16,19,20) = 3.141016 179.966970
  2659. D(18,16,19,21) = -0.000551 -0.031589
  2660. D(19,16,18,22) = 3.140860 179.958019
  2661. D(19,16,18,23) = -0.000116 -0.006649
  2662. D(10,11,18,16) = -0.000670 -0.038380
  2663. D(10,11,18,22) = -3.140856 -179.957820
  2664. R(3,19) = 5.761679 3.048949
  2665.  
  2666. Current energy : -965.2146977892
  2667.  
  2668. Energy change for the previous step:
  2669. Projected : -0.0042877116
  2670. Actual : -0.0040376490
  2671. Energy ratio indicates good step: Trust radius increased to 7.500e-01.
  2672.  
  2673.  
  2674. Performing BFGS update.
  2675. Previous computed or guess Hessian on step 1.
  2676. Steps to be used in Hessian update: 1
  2677. Taking RFO optimization step.
  2678. Going to follow RFO solution 1.
  2679. Using RFO vector 1.
  2680. Norm of target step-size 0.32181
  2681. Projected energy change by RFO approximation: -0.0027699461
  2682.  
  2683. Back-transformation to cartesian coordinates...
  2684. Could not converge backtransformation.
  2685. Using first guess instead.
  2686.  
  2687. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
  2688. ---------------------------------------------------------------------------
  2689. Coordinate Previous Force Change New
  2690. ---------- -------- ------ ------ ------
  2691. 1 H(11,23) = 1.840747 0.053158 0.551964 2.392711
  2692. 2 H(3,21) = 2.066833 0.003295 1.020512 3.087345
  2693. 3 R(1,2) = 1.383554 0.053578 1.276675 2.660230
  2694. 4 R(1,6) = 1.383210 0.032871 5.381227 6.764437
  2695. 5 R(1,7) = 1.083976 0.006256 5.597812 6.681789
  2696. 6 R(2,3) = 1.339641 -0.080528 6.874698 8.214339
  2697. 7 R(2,8) = 1.088559 0.001491 3.815164 4.903723
  2698. 8 R(3,4) = 1.344659 -0.080511 4.724306 6.068965
  2699. 9 R(4,5) = 1.339971 -0.066303 0.647993 1.987964
  2700. 10 R(4,10) = 1.504357 0.057192 7.732602 9.236959
  2701. 11 R(5,6) = 1.340538 -0.056602 6.962318 8.302856
  2702. 12 R(6,9) = 1.087907 0.002302 0.515806 1.603713
  2703. 13 R(10,11) = 1.224089 -0.150162 0.838233 2.062322
  2704. 14 R(10,12) = 1.505304 -0.015372 5.635560 7.140864
  2705. 15 R(12,13) = 1.090055 -0.008648 1.531324 2.621380
  2706. 16 R(12,14) = 1.094887 -0.003385 5.873018 6.967905
  2707. 17 R(12,15) = 1.094454 -0.000982 5.889648 6.984102
  2708. 18 R(16,17) = 1.668131 0.103376 0.555327 2.223458
  2709. 19 R(16,18) = 1.346575 0.003973 5.979315 7.325889
  2710. 20 R(16,19) = 1.349161 0.016604 4.783921 6.133081
  2711. 21 R(18,22) = 1.006818 -0.032528 3.841812 4.848629
  2712. 22 R(18,23) = 1.018037 -0.029855 0.253059 1.271096
  2713. 23 R(19,20) = 1.006304 -0.029267 4.617323 5.623627
  2714. 24 R(19,21) = 1.014811 -0.016422 0.345493 1.360304
  2715. 25 B(1,2,3) = 122.804172 -0.000250 29.554855 152.359026
  2716. 26 B(1,2,8) = 121.366137 0.000080 -81.772829 39.593308
  2717. 27 B(1,6,5) = 122.890901 -0.000323 46.659343 169.550245
  2718. 28 B(1,6,9) = 121.349837 0.000114 -71.622029 49.727808
  2719. 29 B(2,1,6) = 116.224168 -0.000032 -78.037927 38.186240
  2720. 30 B(2,1,7) = 121.850560 0.000025 30.464874 152.315434
  2721. 31 B(2,3,4) = 115.951467 0.000181 52.164608 168.116075
  2722. 32 B(3,2,8) = 115.829691 0.000171 52.217637 168.047328
  2723. 33 B(3,4,5) = 126.195599 0.000253 -75.859138 50.336460
  2724. 34 B(3,4,10) = 116.190871 -0.000029 51.874855 168.065726
  2725. 35 B(4,5,6) = 115.933676 0.000172 25.517918 141.451593
  2726. 36 B(4,10,11) = 119.987664 -0.000197 27.782150 147.769814
  2727. 37 B(4,10,12) = 119.250237 0.000040 49.613205 168.863442
  2728. 38 B(5,4,10) = 117.613495 -0.000223 23.982377 141.595872
  2729. 39 B(5,6,9) = 115.759258 0.000209 24.962111 140.721369
  2730. 40 B(6,1,7) = 121.925271 0.000007 47.573051 169.498323
  2731. 41 B(10,11,23) = 160.764499 0.000211 -71.859696 88.904804
  2732. 42 B(10,12,13) = 113.003367 -0.000146 -81.870427 31.132941
  2733. 43 B(10,12,14) = 108.423258 -0.000079 15.664628 124.087886
  2734. 44 B(10,12,15) = 108.425729 -0.000082 15.539746 123.965475
  2735. 45 B(11,10,12) = 120.762071 0.000156 -77.398440 43.363630
  2736. 46 L(11,23,18) = 175.890811 0.000091 0.070277 175.961088
  2737. 47 l(11,23,18) = 180.000000 -0.000021 0.000000 180.000000
  2738. 48 B(13,12,14) = 108.967081 0.000191 13.004936 121.972018
  2739. 49 B(13,12,15) = 108.936572 0.000195 13.673135 122.609707
  2740. 50 B(14,12,15) = 109.017943 -0.000081 1.525835 110.543778
  2741. 51 B(16,18,22) = 119.136658 -0.000323 49.177222 168.313880
  2742. 52 B(16,18,23) = 122.063272 0.000013 10.213374 132.276646
  2743. 53 B(16,19,20) = 118.421855 -0.000321 49.338582 167.760437
  2744. 54 B(16,19,21) = 122.252090 0.000086 -66.442539 55.809552
  2745. 55 B(17,16,18) = 122.962003 0.000002 12.744802 135.706805
  2746. 56 B(17,16,19) = 122.479505 -0.000042 -65.585280 56.894225
  2747. 57 B(18,16,19) = 114.558491 0.000041 52.840366 167.398857
  2748. 58 B(20,19,21) = 119.326055 0.000235 17.103515 136.429570
  2749. 59 B(22,18,23) = 118.800061 0.000309 -59.393545 59.406516
  2750. 60 D(1,2,3,4) = 0.028760 -0.000000 -0.077355 -0.048594
  2751. 61 D(1,6,5,4) = 0.002169 -0.000000 -0.337683 -0.335515
  2752. 62 D(2,1,6,5) = -0.020608 0.000000 0.442136 0.421528
  2753. 63 D(2,1,6,9) = -179.998265 -0.000000 -0.130567 -180.128832
  2754. 64 D(2,3,4,5) = -0.051385 0.000001 0.257396 0.206012
  2755. 65 D(2,3,4,10) = -179.981303 -0.000000 -0.744440 -180.725743
  2756. 66 D(3,2,1,6) = 0.004147 -0.000000 -0.107208 -0.103061
  2757. 67 D(3,2,1,7) = -179.987424 -0.000000 -0.101713 -180.089138
  2758. 68 D(3,4,5,6) = 0.036297 -0.000000 -0.058249 -0.021952
  2759. 69 D(3,4,10,11) = -0.106634 0.000001 1.464760 1.358126
  2760. 70 D(3,4,10,12) = 179.954763 0.000001 -0.138988 179.815775
  2761. 71 D(4,3,2,8) = -179.975451 -0.000000 -0.579194 -180.554645
  2762. 72 D(4,5,6,9) = 179.980982 0.000000 0.346784 180.327766
  2763. 73 D(4,10,11,23) = 0.041686 0.000001 -0.331965 -0.290279
  2764. 74 D(4,10,12,13) = -0.010500 -0.000000 0.243885 0.233386
  2765. 75 D(4,10,12,14) = -120.914180 -0.000021 24.473493 -96.440687
  2766. 76 D(4,10,12,15) = 120.856393 0.000022 -22.486658 98.369736
  2767. 77 D(5,4,10,11) = 179.957192 0.000000 0.246262 180.203454
  2768. 78 D(5,4,10,12) = 0.018589 -0.000000 -1.357486 -1.338897
  2769. 79 D(5,6,1,7) = 179.970957 0.000000 0.415080 180.386037
  2770. 80 D(6,1,2,8) = -179.991413 -0.000000 0.052794 -179.938620
  2771. 81 D(6,5,4,10) = 179.965327 0.000001 0.322876 180.288202
  2772. 82 D(7,1,2,8) = 0.017015 -0.000000 0.058288 0.075303
  2773. 83 D(7,1,6,9) = -0.006700 -0.000000 -0.157623 -0.164323
  2774. 84 D(11,10,12,13) = -179.948615 -0.000001 -1.015930 -180.964545
  2775. 85 D(11,10,12,14) = 59.147705 -0.000022 23.213677 82.361383
  2776. 86 D(11,10,12,15) = -59.081722 0.000021 -23.746473 -82.828195
  2777. 87 D(12,10,11,23) = 179.979346 0.000001 0.164190 180.143537
  2778. 88 D(17,16,18,22) = -0.033902 -0.000003 0.880310 0.846409
  2779. 89 D(17,16,18,23) = -179.998569 0.000004 -0.550371 -180.548941
  2780. 90 D(17,16,19,20) = -0.041065 0.000000 1.042316 1.001251
  2781. 91 D(17,16,19,21) = 179.960376 0.000001 0.594878 180.555253
  2782. 92 D(18,16,19,20) = 179.966970 0.000000 0.812382 180.779353
  2783. 93 D(18,16,19,21) = -0.031589 0.000000 0.364943 0.333355
  2784. 94 D(19,16,18,22) = 179.958019 -0.000003 1.154562 181.112582
  2785. 95 D(19,16,18,23) = -0.006649 0.000004 -0.276119 -0.282768
  2786. 96 D(10,11,18,16) = -0.038380 0.000008 0.409762 0.371382
  2787. 97 D(10,11,18,22) = -179.957820 -0.000007 -0.617639 -180.575460
  2788. 98 R(3,19) = 3.048949 0.012927 0.316346 3.365296
  2789. ---------------------------------------------------------------------------
  2790. Successfully symmetrized geometry.
  2791. The BAD_STEP_EXCEPTion handler:
  2792. Step is far too large.
  2793.  
  2794. Dynamic level is 0.
  2795. Consecutive backsteps is 1.
  2796. Energy ratio indicates iffy step: Trust radius decreased to 1.875e-01.
  2797.  
  2798. Re-doing last optimization step - smaller this time.
  2799. Consecutive backstep number 2.
  2800. Norm of target step-size 0.07130
  2801. Newly projected energy change : -0.0024062021
  2802.  
  2803. Back-transformation to cartesian coordinates...
  2804. Could not converge backtransformation.
  2805. Using first guess instead.
  2806.  
  2807. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
  2808. ---------------------------------------------------------------------------
  2809. Coordinate Previous Force Change New
  2810. ---------- -------- ------ ------ ------
  2811. 1 H(11,23) = 1.781598 0.082193 0.029584 1.811182
  2812. 2 H(3,21) = 2.055766 -0.007269 0.005634 2.061401
  2813. 3 R(1,2) = 1.375571 0.112225 0.004007 1.379579
  2814. 4 R(1,6) = 1.375808 0.091168 0.003771 1.379580
  2815. 5 R(1,7) = 1.081729 0.018513 0.001170 1.082899
  2816. 6 R(2,3) = 1.346134 -0.138766 -0.003141 1.342993
  2817. 7 R(2,8) = 1.086966 0.011616 0.000840 1.087806
  2818. 8 R(3,4) = 1.351535 -0.126770 -0.003366 1.348169
  2819. 9 R(4,5) = 1.347105 -0.114507 -0.003567 1.343538
  2820. 10 R(4,10) = 1.497058 0.072175 0.003717 1.500775
  2821. 11 R(5,6) = 1.346033 -0.108504 -0.002706 1.343327
  2822. 12 R(6,9) = 1.086951 0.008918 0.000491 1.087442
  2823. 13 R(10,11) = 1.233270 -0.255507 -0.004574 1.228696
  2824. 14 R(10,12) = 1.508084 -0.031800 -0.001363 1.506721
  2825. 15 R(12,13) = 1.091060 -0.012638 -0.000492 1.090567
  2826. 16 R(12,14) = 1.093750 0.002615 0.000637 1.094387
  2827. 17 R(12,15) = 1.093731 0.002720 0.000398 1.094129
  2828. 18 R(16,17) = 1.653286 0.199211 0.007425 1.660711
  2829. 19 R(16,18) = 1.344703 0.026995 0.000962 1.345665
  2830. 20 R(16,19) = 1.345798 0.047735 0.001695 1.347493
  2831. 21 R(18,22) = 1.009704 -0.056200 -0.001366 1.008337
  2832. 22 R(18,23) = 1.020469 -0.027555 -0.001210 1.019259
  2833. 23 R(19,20) = 1.009119 -0.053439 -0.001343 1.007776
  2834. 24 R(19,21) = 1.016507 -0.041198 -0.000884 1.015624
  2835. 25 B(1,2,3) = 123.531147 -0.000545 -0.365224 123.165923
  2836. 26 B(1,2,8) = 121.028583 0.000273 0.167594 121.196177
  2837. 27 B(1,6,5) = 123.552921 -0.000566 -0.327503 123.225418
  2838. 28 B(1,6,9) = 121.034229 0.000281 0.155374 121.189603
  2839. 29 B(2,1,6) = 115.803987 0.000021 0.209511 116.013498
  2840. 30 B(2,1,7) = 122.061296 -0.000003 -0.106466 121.954829
  2841. 31 B(2,3,4) = 115.791377 0.000255 0.081166 115.872543
  2842. 32 B(3,2,8) = 115.440270 0.000272 0.197630 115.637900
  2843. 33 B(3,4,5) = 125.454573 0.000660 0.368731 125.823305
  2844. 34 B(3,4,10) = 116.578677 -0.000255 -0.192593 116.386085
  2845. 35 B(4,5,6) = 115.865994 0.000175 0.033312 115.899306
  2846. 36 B(4,10,11) = 121.029788 -0.000494 -0.518989 120.510799
  2847. 37 B(4,10,12) = 118.641569 0.000301 0.303907 118.945476
  2848. 38 B(5,4,10) = 117.966749 -0.000405 -0.176151 117.790598
  2849. 39 B(5,6,9) = 115.412850 0.000286 0.172128 115.584978
  2850. 40 B(6,1,7) = 122.134717 -0.000018 -0.103045 122.031672
  2851. 41 B(10,11,23) = 160.594107 0.000400 0.089638 160.683744
  2852. 42 B(10,12,13) = 113.391297 -0.000259 -0.195393 113.195904
  2853. 43 B(10,12,14) = 108.781965 -0.000123 -0.177702 108.604264
  2854. 44 B(10,12,15) = 108.781833 -0.000123 -0.176218 108.605615
  2855. 45 B(11,10,12) = 120.328642 0.000193 0.215072 120.543714
  2856. 46 L(11,23,18) = 175.838396 0.000296 0.024281 175.862677
  2857. 47 l(11,23,18) = 180.000000 0.000001 0.000000 180.000000
  2858. 48 B(13,12,14) = 108.068605 0.000310 0.450188 108.518793
  2859. 49 B(13,12,15) = 108.068014 0.000310 0.432998 108.501012
  2860. 50 B(14,12,15) = 109.709431 -0.000114 -0.344751 109.364680
  2861. 51 B(16,18,22) = 120.300056 -0.000589 -0.580858 119.719198
  2862. 52 B(16,18,23) = 121.932269 0.000180 0.064505 121.996774
  2863. 53 B(16,19,20) = 119.631850 -0.000516 -0.603270 119.028580
  2864. 54 B(16,19,21) = 121.625474 0.000218 0.310173 121.935646
  2865. 55 B(17,16,18) = 122.839832 0.000094 0.061370 122.901202
  2866. 56 B(17,16,19) = 122.472250 0.000014 0.004030 122.476281
  2867. 57 B(18,16,19) = 114.687918 -0.000108 -0.065401 114.622517
  2868. 58 B(20,19,21) = 118.742676 0.000298 0.293098 119.035774
  2869. 59 B(22,18,23) = 117.767675 0.000409 0.516350 118.284025
  2870. 60 D(1,2,3,4) = 0.001203 -0.000000 0.016224 0.017427
  2871. 61 D(1,6,5,4) = 0.000000 0.000000 0.001430 0.001430
  2872. 62 D(2,1,6,5) = 0.000000 0.000000 -0.012440 -0.012440
  2873. 63 D(2,1,6,9) = -180.000000 -0.000000 0.001262 -179.998738
  2874. 64 D(2,3,4,5) = -0.002029 0.000000 -0.028726 -0.030755
  2875. 65 D(2,3,4,10) = -180.000000 -0.000000 0.011145 -179.988855
  2876. 66 D(3,2,1,6) = 0.000000 -0.000000 0.002393 0.002393
  2877. 67 D(3,2,1,7) = -180.000000 -0.000000 0.007455 -179.992545
  2878. 68 D(3,4,5,6) = 0.001441 -0.000000 0.020198 0.021639
  2879. 69 D(3,4,10,11) = -0.004239 0.000000 -0.059507 -0.063747
  2880. 70 D(3,4,10,12) = 179.998146 0.000000 -0.025032 179.973114
  2881. 71 D(4,3,2,8) = -179.998938 -0.000000 0.013664 -179.985274
  2882. 72 D(4,5,6,9) = 180.000000 0.000000 -0.011566 179.988434
  2883. 73 D(4,10,11,23) = 0.001572 0.000000 0.023616 0.025187
  2884. 74 D(4,10,12,13) = 0.000000 0.000000 -0.006236 -0.006236
  2885. 75 D(4,10,12,14) = -120.267711 -0.000032 -0.325652 -120.593363
  2886. 76 D(4,10,12,15) = 120.266433 0.000032 0.292918 120.559351
  2887. 77 D(5,4,10,11) = 179.998325 0.000000 -0.023669 179.974656
  2888. 78 D(5,4,10,12) = 0.000000 -0.000000 0.011517 0.011517
  2889. 79 D(5,6,1,7) = 179.998935 0.000000 -0.016442 179.982493
  2890. 80 D(6,1,2,8) = -180.000000 -0.000000 0.005240 -179.994760
  2891. 81 D(6,5,4,10) = 179.998626 0.000000 -0.019415 179.979211
  2892. 82 D(7,1,2,8) = 0.000000 -0.000000 0.010302 0.010302
  2893. 83 D(7,1,6,9) = 0.000000 -0.000000 -0.003804 -0.003804
  2894. 84 D(11,10,12,13) = -179.997851 -0.000000 0.028488 -179.969362
  2895. 85 D(11,10,12,14) = 59.734657 -0.000032 -0.291147 59.443510
  2896. 86 D(11,10,12,15) = -59.731199 0.000032 0.327423 -59.403775
  2897. 87 D(12,10,11,23) = 179.999147 0.000000 -0.011412 179.987734
  2898. 88 D(17,16,18,22) = -0.001336 0.000000 -0.018996 -0.020332
  2899. 89 D(17,16,18,23) = -180.000000 -0.000000 0.001152 -179.998848
  2900. 90 D(17,16,19,20) = -0.001553 0.000000 -0.022688 -0.024241
  2901. 91 D(17,16,19,21) = 179.998450 0.000000 -0.022054 179.976396
  2902. 92 D(18,16,19,20) = 179.998710 0.000000 -0.018147 179.980563
  2903. 93 D(18,16,19,21) = -0.001287 0.000000 -0.017514 -0.018800
  2904. 94 D(19,16,18,22) = 179.998399 0.000000 -0.023558 179.974841
  2905. 95 D(19,16,18,23) = 0.000000 -0.000000 -0.003674 -0.003674
  2906. 96 D(10,11,18,16) = -0.001625 -0.000000 -0.020191 -0.021816
  2907. 97 D(10,11,18,22) = -179.998546 0.000000 0.021446 -179.977100
  2908. 98 R(3,19) = 3.032671 0.024306 0.008243 3.040915
  2909. ---------------------------------------------------------------------------
  2910. Successfully symmetrized geometry.
  2911. Writing optimization data to binary file.
  2912. Structure for next step:
  2913. Cartesian Geometry (in Angstrom)
  2914. C -2.9164214874 -2.3170936689 0.0218205289
  2915. C -2.3366363085 -1.0652625496 0.0195231135
  2916. N -1.0078021022 -0.8710502946 0.0089315513
  2917. C -0.2503122217 -1.9862592316 0.0000840330
  2918. N -0.7095979040 -3.2488556926 0.0015894660
  2919. C -2.0457399994 -3.3871720291 0.0125484816
  2920. H -3.9909746033 -2.4510105682 0.0303118230
  2921. H -2.9441489343 -0.1629306298 0.0263849888
  2922. H -2.4118695536 -4.4111240870 0.0135180949
  2923. C 1.2365279714 -1.7825490286 -0.0115365743
  2924. O 1.7108753928 -0.6491099185 -0.0138559484
  2925. C 2.1379183797 -2.9898642563 -0.0211585701
  2926. H 1.5916930640 -3.9337749370 -0.0184632872
  2927. H 2.7769766116 -2.9555408567 0.8665971207
  2928. H 2.7619843285 -2.9524306425 -0.9190781516
  2929. C 0.6545209409 2.8762205484 -0.0016560758
  2930. S 0.6067645258 4.5362439404 0.0001522964
  2931. N 1.8048715116 2.1780675410 -0.0110969626
  2932. N -0.4609335546 2.1202852877 0.0061508457
  2933. H -1.3600561705 2.5754035882 0.0137436799
  2934. H -0.4221528060 1.1054032784 0.0046174447
  2935. H 2.6865198648 2.6673483810 -0.0177538061
  2936. H 1.8180966930 1.1588946689 -0.0121009924
  2937. --------------------------
  2938. OPTKING Finished Execution
  2939. --------------------------
  2940.  
  2941. Structure for next step:
  2942. Molecular point group: c1
  2943. Full point group: C1
  2944.  
  2945. Geometry (in Angstrom), charge = 0, multiplicity = 1:
  2946.  
  2947. C -2.915429469636 -2.316551882423 0.021393931809
  2948. C -2.335644290769 -1.064720763119 0.019096516339
  2949. N -1.006810084427 -0.870508508115 0.008504954218
  2950. C -0.249320203986 -1.985717445130 -0.000342564141
  2951. N -0.708605886278 -3.248313906082 0.001162868894
  2952. C -2.044747981677 -3.386630242593 0.012121884519
  2953. H -3.989982585520 -2.450468781741 0.029885225879
  2954. H -2.943156916572 -0.162388843300 0.025958391662
  2955. H -2.410877535833 -4.410582300530 0.013091497826
  2956. C 1.237519989129 -1.782007242077 -0.011963171429
  2957. O 1.711867410582 -0.648568132030 -0.014282545572
  2958. C 2.138910397424 -2.989322469819 -0.021585167253
  2959. H 1.592685081765 -3.933233150549 -0.018889884327
  2960. H 2.777968629386 -2.954999070245 0.866170523577
  2961. H 2.762976346282 -2.951888856046 -0.919504748748
  2962. C 0.655512958695 2.876762334915 -0.002082672878
  2963. S 0.607756543521 4.536785726888 -0.000274300726
  2964. N 1.805863529313 2.178609327501 -0.011523559707
  2965. N -0.459941536863 2.120827074229 0.005724248586
  2966. H -1.359064152732 2.575945374650 0.013317082731
  2967. H -0.421160788207 1.105945064847 0.004190847620
  2968. H 2.687511882586 2.667890167508 -0.018180403271
  2969. H 1.819088710802 1.159436455404 -0.012527589569
  2970.  
  2971. gradient() will perform analytic gradient computation.
  2972.  
  2973. *** tstart() called on michal-Lenovo-G780
  2974. *** at Wed Jan 18 22:53:19 2017
  2975.  
  2976.  
  2977. ---------------------------------------------------------
  2978. SCF
  2979. by Justin Turney, Rob Parrish, and Andy Simmonett
  2980. RKS Reference
  2981. 8 Threads, 11000 MiB Core
  2982. ---------------------------------------------------------
  2983.  
  2984. ==> Geometry <==
  2985.  
  2986. Molecular point group: c1
  2987. Full point group: C1
  2988.  
  2989. Geometry (in Angstrom), charge = 0, multiplicity = 1:
  2990.  
  2991. Center X Y Z Mass
  2992. ------------ ----------------- ----------------- ----------------- -----------------
  2993. C -2.915429469636 -2.316551882423 0.021393931809 12.000000000000
  2994. C -2.335644290769 -1.064720763119 0.019096516339 12.000000000000
  2995. N -1.006810084427 -0.870508508115 0.008504954218 14.003074004780
  2996. C -0.249320203986 -1.985717445130 -0.000342564141 12.000000000000
  2997. N -0.708605886278 -3.248313906082 0.001162868894 14.003074004780
  2998. C -2.044747981677 -3.386630242593 0.012121884519 12.000000000000
  2999. H -3.989982585520 -2.450468781741 0.029885225879 1.007825032070
  3000. H -2.943156916572 -0.162388843300 0.025958391662 1.007825032070
  3001. H -2.410877535833 -4.410582300530 0.013091497826 1.007825032070
  3002. C 1.237519989129 -1.782007242077 -0.011963171429 12.000000000000
  3003. O 1.711867410582 -0.648568132030 -0.014282545572 15.994914619560
  3004. C 2.138910397424 -2.989322469819 -0.021585167253 12.000000000000
  3005. H 1.592685081765 -3.933233150549 -0.018889884327 1.007825032070
  3006. H 2.777968629386 -2.954999070245 0.866170523577 1.007825032070
  3007. H 2.762976346282 -2.951888856046 -0.919504748748 1.007825032070
  3008. C 0.655512958695 2.876762334915 -0.002082672878 12.000000000000
  3009. S 0.607756543521 4.536785726888 -0.000274300726 31.972070999000
  3010. N 1.805863529313 2.178609327501 -0.011523559707 14.003074004780
  3011. N -0.459941536863 2.120827074229 0.005724248586 14.003074004780
  3012. H -1.359064152732 2.575945374650 0.013317082731 1.007825032070
  3013. H -0.421160788207 1.105945064847 0.004190847620 1.007825032070
  3014. H 2.687511882586 2.667890167508 -0.018180403271 1.007825032070
  3015. H 1.819088710802 1.159436455404 -0.012527589569 1.007825032070
  3016.  
  3017. Running in c1 symmetry.
  3018.  
  3019. Rotational constants: A = 0.04028 B = 0.01049 C = 0.00834 [cm^-1]
  3020. Rotational constants: A = 1207.42549 B = 314.51486 C = 249.91572 [MHz]
  3021. Nuclear repulsion = 824.587864758102569
  3022.  
  3023. Charge = 0
  3024. Multiplicity = 1
  3025. Electrons = 104
  3026. Nalpha = 52
  3027. Nbeta = 52
  3028.  
  3029. ==> Algorithm <==
  3030.  
  3031. SCF Algorithm Type is DF.
  3032. DIIS enabled.
  3033. MOM disabled.
  3034. Fractional occupation disabled.
  3035. Guess Type is READ.
  3036. Energy threshold = 1.00e-08
  3037. Density threshold = 1.00e-08
  3038. Integral threshold = 0.00e+00
  3039.  
  3040. ==> Primary Basis <==
  3041.  
  3042. Basis Set: file /home/michal_a/psi4conda/envs/p4env/share/psi4/basis/aug-cc-pvdz.gbs
  3043. Number of shells: 169
  3044. Number of basis function: 393
  3045. Number of Cartesian functions: 419
  3046. Spherical Harmonics?: true
  3047. Max angular momentum: 2
  3048.  
  3049. ==> DFT Potential <==
  3050.  
  3051. => M05-2X Composite Functional <=
  3052.  
  3053. Heavily Parameterized Hybrid Meta-GGA XC Functional
  3054.  
  3055. Zhao et. al., J. Chem. Theory Comput., 2, 364, 2006
  3056.  
  3057. Points = 5000
  3058. Deriv = 1
  3059. GGA = TRUE
  3060. Meta = TRUE
  3061.  
  3062. X_LRC = FALSE
  3063. X_Hybrid = TRUE
  3064. X_Alpha = 5.600000E-01
  3065. X_Omega = 0.000000E+00
  3066. C_LRC = FALSE
  3067. C_Hybrid = FALSE
  3068. C_Alpha = 0.000000E+00
  3069. C_Omega = 0.000000E+00
  3070.  
  3071. => Exchange Functionals <=
  3072.  
  3073. 0.4400 M05_2X_X
  3074. 0.5600 HF
  3075.  
  3076. => Correlation Functionals <=
  3077.  
  3078. 1.0000 M05_2X_C
  3079.  
  3080. => Molecular Quadrature <=
  3081.  
  3082. Radial Scheme = TREUTLER
  3083. Pruning Scheme = FLAT
  3084. Nuclear Scheme = TREUTLER
  3085.  
  3086. BS radius alpha = 1
  3087. Pruning alpha = 1
  3088. Radial Points = 75
  3089. Spherical Points = 302
  3090. Total Points = 520950
  3091. Total Blocks = 450
  3092. Max Points = 4974
  3093. Max Functions = 380
  3094.  
  3095. Reading orbitals from file 180, no projection.
  3096.  
  3097. ==> Pre-Iterations <==
  3098.  
  3099. -------------------------------------------------------
  3100. Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
  3101. -------------------------------------------------------
  3102. A 393 393 0 0 0 0
  3103. -------------------------------------------------------
  3104. Total 393 393 52 52 52 0
  3105. -------------------------------------------------------
  3106.  
  3107. ==> Integral Setup <==
  3108.  
  3109. ==> DFJK: Density-Fitted J/K Matrices <==
  3110.  
  3111. J tasked: Yes
  3112. K tasked: Yes
  3113. wK tasked: No
  3114. OpenMP threads: 8
  3115. Integrals threads: 8
  3116. Memory (MB): 7867
  3117. Algorithm: Core
  3118. Integral Cache: NONE
  3119. Schwarz Cutoff: 1E-12
  3120. Fitting Condition: 1E-12
  3121.  
  3122. => Auxiliary Basis Set <=
  3123.  
  3124. Basis Set: file /home/michal_a/psi4conda/envs/p4env/share/psi4/basis/aug-cc-pvdz-jkfit.gbs
  3125. Number of shells: 496
  3126. Number of basis function: 1480
  3127. Number of Cartesian functions: 1712
  3128. Spherical Harmonics?: true
  3129. Max angular momentum: 3
  3130.  
  3131. Minimum eigenvalue in the overlap matrix is 4.3962642998E-06.
  3132. Using Symmetric Orthogonalization.
  3133.  
  3134. SCF Guess: Orbitals guess was supplied from a previous computation.
  3135.  
  3136. ==> Iterations <==
  3137.  
  3138. Total Energy Delta E RMS |[F,P]|
  3139.  
  3140. @DF-RKS iter 0: -965.21236126556050 -9.65212e+02 2.28760e-04
  3141. @DF-RKS iter 1: -965.21284804492109 -4.86779e-04 3.31079e-05
  3142. @DF-RKS iter 2: -965.21287763747216 -2.95926e-05 3.29485e-05 DIIS
  3143. @DF-RKS iter 3: -965.21295121939863 -7.35819e-05 6.81625e-06 DIIS
  3144. @DF-RKS iter 4: -965.21295421933200 -2.99993e-06 3.13646e-06 DIIS
  3145. @DF-RKS iter 5: -965.21295496354628 -7.44214e-07 1.07679e-06 DIIS
  3146. @DF-RKS iter 6: -965.21295506357092 -1.00025e-07 4.53157e-07 DIIS
  3147. @DF-RKS iter 7: -965.21295508713433 -2.35634e-08 1.59356e-07 DIIS
  3148. @DF-RKS iter 8: -965.21295509243555 -5.30122e-09 7.44171e-08 DIIS
  3149. @DF-RKS iter 9: -965.21295509396168 -1.52613e-09 2.84264e-08 DIIS
  3150. @DF-RKS iter 10: -965.21295509415108 -1.89402e-10 1.56690e-08 DIIS
  3151. @DF-RKS iter 11: -965.21295509418223 -3.11502e-11 5.48799e-09 DIIS
  3152.  
  3153. ==> Post-Iterations <==
  3154.  
  3155. Orbital Energies (a.u.)
  3156. -----------------------
  3157.  
  3158. Doubly Occupied:
  3159.  
  3160. 1A -89.926687 2A -19.725575 3A -14.865245
  3161. 4A -14.864854 5A -14.801275 6A -14.797680
  3162. 7A -10.719877 8A -10.703934 9A -10.682549
  3163. 10A -10.681840 11A -10.671674 12A -10.646413
  3164. 13A -10.601697 14A -8.172847 15A -6.096499
  3165. 16A -6.092556 17A -6.090465 18A -1.212163
  3166. 19A -1.158006 20A -1.076263 21A -1.053070
  3167. 22A -0.970250 23A -0.964024 24A -0.884350
  3168. 25A -0.815068 26A -0.801959 27A -0.796621
  3169. 28A -0.709815 29A -0.681278 30A -0.648418
  3170. 31A -0.646649 32A -0.616770 33A -0.602488
  3171. 34A -0.579108 35A -0.575529 36A -0.551965
  3172. 37A -0.549252 38A -0.535534 39A -0.534212
  3173. 40A -0.527442 41A -0.484674 42A -0.467544
  3174. 43A -0.462750 44A -0.440178 45A -0.427281
  3175. 46A -0.401072 47A -0.391418 48A -0.378085
  3176. 49A -0.365426 50A -0.317209 51A -0.240203
  3177. 52A -0.235967
  3178.  
  3179. Virtual:
  3180.  
  3181. 53A -0.084164 54A -0.053615 55A 0.005406
  3182. 56A 0.021769 57A 0.027547 58A 0.029075
  3183. 59A 0.043343 60A 0.047118 61A 0.049861
  3184. 62A 0.053318 63A 0.062607 64A 0.069989
  3185. 65A 0.070801 66A 0.076087 67A 0.086321
  3186. 68A 0.094690 69A 0.097370 70A 0.097759
  3187. 71A 0.102383 72A 0.108024 73A 0.111511
  3188. 74A 0.114448 75A 0.115439 76A 0.117184
  3189. 77A 0.122282 78A 0.126808 79A 0.135355
  3190. 80A 0.140039 81A 0.144527 82A 0.145552
  3191. 83A 0.154146 84A 0.155116 85A 0.159137
  3192. 86A 0.164491 87A 0.166839 88A 0.169215
  3193. 89A 0.178779 90A 0.179047 91A 0.183843
  3194. 92A 0.185294 93A 0.188108 94A 0.191105
  3195. 95A 0.191376 96A 0.205864 97A 0.210767
  3196. 98A 0.211750 99A 0.214890 100A 0.221890
  3197. 101A 0.223628 102A 0.228530 103A 0.235563
  3198. 104A 0.239661 105A 0.244297 106A 0.249881
  3199. 107A 0.250383 108A 0.259031 109A 0.260692
  3200. 110A 0.268020 111A 0.272392 112A 0.274628
  3201. 113A 0.281780 114A 0.282464 115A 0.284208
  3202. 116A 0.294315 117A 0.298567 118A 0.298722
  3203. 119A 0.301460 120A 0.305984 121A 0.317841
  3204. 122A 0.324286 123A 0.330810 124A 0.334470
  3205. 125A 0.335602 126A 0.341587 127A 0.342471
  3206. 128A 0.355891 129A 0.358466 130A 0.362959
  3207. 131A 0.365143 132A 0.368850 133A 0.374895
  3208. 134A 0.375707 135A 0.382984 136A 0.391097
  3209. 137A 0.395276 138A 0.402869 139A 0.406036
  3210. 140A 0.406304 141A 0.412467 142A 0.417727
  3211. 143A 0.425297 144A 0.431361 145A 0.438041
  3212. 146A 0.444573 147A 0.450607 148A 0.450820
  3213. 149A 0.457182 150A 0.460732 151A 0.468415
  3214. 152A 0.468845 153A 0.477689 154A 0.480670
  3215. 155A 0.490378 156A 0.493383 157A 0.506941
  3216. 158A 0.508059 159A 0.511018 160A 0.518889
  3217. 161A 0.520952 162A 0.530943 163A 0.535796
  3218. 164A 0.541250 165A 0.547665 166A 0.558755
  3219. 167A 0.566462 168A 0.575902 169A 0.579362
  3220. 170A 0.582344 171A 0.591227 172A 0.595465
  3221. 173A 0.596470 174A 0.605788 175A 0.613112
  3222. 176A 0.618767 177A 0.622403 178A 0.622636
  3223. 179A 0.633079 180A 0.636570 181A 0.636741
  3224. 182A 0.645608 183A 0.648111 184A 0.656307
  3225. 185A 0.665974 186A 0.666663 187A 0.669063
  3226. 188A 0.680355 189A 0.680690 190A 0.691960
  3227. 191A 0.693439 192A 0.699942 193A 0.708183
  3228. 194A 0.712938 195A 0.713392 196A 0.724428
  3229. 197A 0.725072 198A 0.736460 199A 0.742432
  3230. 200A 0.761651 201A 0.763445 202A 0.771407
  3231. 203A 0.773474 204A 0.792282 205A 0.797061
  3232. 206A 0.798010 207A 0.801556 208A 0.805381
  3233. 209A 0.813271 210A 0.816350 211A 0.816400
  3234. 212A 0.828585 213A 0.833725 214A 0.848970
  3235. 215A 0.851338 216A 0.861566 217A 0.880832
  3236. 218A 0.891144 219A 0.899742 220A 0.909497
  3237. 221A 0.922119 222A 0.922183 223A 0.930046
  3238. 224A 0.937030 225A 0.938002 226A 0.958630
  3239. 227A 0.964360 228A 0.966264 229A 0.973443
  3240. 230A 0.978498 231A 0.983103 232A 0.999985
  3241. 233A 1.004516 234A 1.008177 235A 1.018090
  3242. 236A 1.030964 237A 1.040339 238A 1.051616
  3243. 239A 1.058300 240A 1.064603 241A 1.079710
  3244. 242A 1.083804 243A 1.094884 244A 1.101553
  3245. 245A 1.121000 246A 1.127385 247A 1.135654
  3246. 248A 1.161286 249A 1.177704 250A 1.179961
  3247. 251A 1.196172 252A 1.212972 253A 1.213707
  3248. 254A 1.218686 255A 1.220425 256A 1.247121
  3249. 257A 1.270139 258A 1.300656 259A 1.304314
  3250. 260A 1.323645 261A 1.330971 262A 1.347033
  3251. 263A 1.353868 264A 1.359838 265A 1.366371
  3252. 266A 1.382050 267A 1.404422 268A 1.408203
  3253. 269A 1.416284 270A 1.424154 271A 1.445644
  3254. 272A 1.454678 273A 1.466169 274A 1.486425
  3255. 275A 1.489985 276A 1.493225 277A 1.499248
  3256. 278A 1.513649 279A 1.517297 280A 1.550306
  3257. 281A 1.565362 282A 1.574417 283A 1.600044
  3258. 284A 1.600742 285A 1.611139 286A 1.618445
  3259. 287A 1.637405 288A 1.643877 289A 1.647415
  3260. 290A 1.658182 291A 1.670730 292A 1.682731
  3261. 293A 1.685904 294A 1.691899 295A 1.722714
  3262. 296A 1.730639 297A 1.752099 298A 1.760396
  3263. 299A 1.778929 300A 1.797127 301A 1.799103
  3264. 302A 1.821024 303A 1.827708 304A 1.840505
  3265. 305A 1.841772 306A 1.846143 307A 1.858394
  3266. 308A 1.858551 309A 1.889312 310A 1.905519
  3267. 311A 1.929111 312A 1.942955 313A 1.950310
  3268. 314A 1.957077 315A 1.974917 316A 1.994158
  3269. 317A 2.003846 318A 2.005632 319A 2.020805
  3270. 320A 2.032633 321A 2.040156 322A 2.042869
  3271. 323A 2.046348 324A 2.066250 325A 2.068236
  3272. 326A 2.084179 327A 2.111379 328A 2.129095
  3273. 329A 2.130278 330A 2.140768 331A 2.161795
  3274. 332A 2.178399 333A 2.197399 334A 2.211038
  3275. 335A 2.222422 336A 2.258248 337A 2.272025
  3276. 338A 2.294549 339A 2.296507 340A 2.322665
  3277. 341A 2.345047 342A 2.364297 343A 2.386600
  3278. 344A 2.394481 345A 2.400496 346A 2.427581
  3279. 347A 2.452282 348A 2.470866 349A 2.476106
  3280. 350A 2.510554 351A 2.523315 352A 2.525222
  3281. 353A 2.537270 354A 2.547564 355A 2.552411
  3282. 356A 2.566655 357A 2.567315 358A 2.591361
  3283. 359A 2.609347 360A 2.612719 361A 2.618013
  3284. 362A 2.639053 363A 2.664296 364A 2.683568
  3285. 365A 2.700983 366A 2.716271 367A 2.727781
  3286. 368A 2.774716 369A 2.789529 370A 2.824383
  3287. 371A 2.855591 372A 2.878409 373A 2.942120
  3288. 374A 2.982030 375A 2.997643 376A 3.053108
  3289. 377A 3.075063 378A 3.086683 379A 3.142183
  3290. 380A 3.175992 381A 3.207348 382A 3.253806
  3291. 383A 3.283372 384A 3.458189 385A 3.466383
  3292. 386A 3.495146 387A 3.504290 388A 3.606426
  3293. 389A 3.648081 390A 3.733870 391A 3.748861
  3294. 392A 3.819597 393A 4.152747
  3295.  
  3296. Final Occupation by Irrep:
  3297. A
  3298. DOCC [ 52 ]
  3299.  
  3300. Energy converged.
  3301.  
  3302. @DF-RKS Final Energy: -965.21295509418223
  3303.  
  3304. => Energetics <=
  3305.  
  3306. Nuclear Repulsion Energy = 824.5878647581025689
  3307. One-Electron Energy = -2955.5257654497495423
  3308. Two-Electron Energy = 1213.5664105512785227
  3309. DFT Exchange-Correlation Energy = -47.8414649538138690
  3310. Empirical Dispersion Energy = 0.0000000000000000
  3311. PCM Polarization Energy = 0.0000000000000000
  3312. EFP Energy = 0.0000000000000000
  3313. Total Energy = -965.2129550941823481
  3314.  
  3315.  
  3316.  
  3317. Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
  3318.  
  3319. Properties computed using the SCF density matrix
  3320.  
  3321. Nuclear Dipole Moment: (a.u.)
  3322. X: 0.5091 Y: -8.6533 Z: -0.0155
  3323.  
  3324. Electronic Dipole Moment: (a.u.)
  3325. X: -2.1072 Y: 4.1131 Z: 0.0234
  3326.  
  3327. Dipole Moment: (a.u.)
  3328. X: -1.5982 Y: -4.5402 Z: 0.0079 Total: 4.8133
  3329.  
  3330. Dipole Moment: (Debye)
  3331. X: -4.0621 Y: -11.5401 Z: 0.0200 Total: 12.2341
  3332.  
  3333.  
  3334. *** tstop() called on michal-Lenovo-G780 at Wed Jan 18 23:10:21 2017
  3335. Module time:
  3336. user time = 1138.78 seconds = 18.98 minutes
  3337. system time = 4.01 seconds = 0.07 minutes
  3338. total time = 1022 seconds = 17.03 minutes
  3339. Total time:
  3340. user time = 6088.84 seconds = 101.48 minutes
  3341. system time = 21.23 seconds = 0.35 minutes
  3342. total time = 5230 seconds = 87.17 minutes
  3343.  
  3344. *** tstart() called on michal-Lenovo-G780
  3345. *** at Wed Jan 18 23:10:22 2017
  3346.  
  3347.  
  3348. ------------------------------------------------------------
  3349. SCF GRAD
  3350. Rob Parrish, Justin Turney,
  3351. Andy Simmonett, and Alex Sokolov
  3352. ------------------------------------------------------------
  3353.  
  3354. ==> Geometry <==
  3355.  
  3356. Molecular point group: c1
  3357. Full point group: C1
  3358.  
  3359. Geometry (in Angstrom), charge = 0, multiplicity = 1:
  3360.  
  3361. Center X Y Z Mass
  3362. ------------ ----------------- ----------------- ----------------- -----------------
  3363. C -2.915429469636 -2.316551882423 0.021393931809 12.000000000000
  3364. C -2.335644290769 -1.064720763119 0.019096516339 12.000000000000
  3365. N -1.006810084427 -0.870508508115 0.008504954218 14.003074004780
  3366. C -0.249320203986 -1.985717445130 -0.000342564141 12.000000000000
  3367. N -0.708605886278 -3.248313906082 0.001162868894 14.003074004780
  3368. C -2.044747981677 -3.386630242593 0.012121884519 12.000000000000
  3369. H -3.989982585520 -2.450468781741 0.029885225879 1.007825032070
  3370. H -2.943156916572 -0.162388843300 0.025958391662 1.007825032070
  3371. H -2.410877535833 -4.410582300530 0.013091497826 1.007825032070
  3372. C 1.237519989129 -1.782007242077 -0.011963171429 12.000000000000
  3373. O 1.711867410582 -0.648568132030 -0.014282545572 15.994914619560
  3374. C 2.138910397424 -2.989322469819 -0.021585167253 12.000000000000
  3375. H 1.592685081765 -3.933233150549 -0.018889884327 1.007825032070
  3376. H 2.777968629386 -2.954999070245 0.866170523577 1.007825032070
  3377. H 2.762976346282 -2.951888856046 -0.919504748748 1.007825032070
  3378. C 0.655512958695 2.876762334915 -0.002082672878 12.000000000000
  3379. S 0.607756543521 4.536785726888 -0.000274300726 31.972070999000
  3380. N 1.805863529313 2.178609327501 -0.011523559707 14.003074004780
  3381. N -0.459941536863 2.120827074229 0.005724248586 14.003074004780
  3382. H -1.359064152732 2.575945374650 0.013317082731 1.007825032070
  3383. H -0.421160788207 1.105945064847 0.004190847620 1.007825032070
  3384. H 2.687511882586 2.667890167508 -0.018180403271 1.007825032070
  3385. H 1.819088710802 1.159436455404 -0.012527589569 1.007825032070
  3386.  
  3387. Nuclear repulsion = 824.587864758102569
  3388.  
  3389. ==> Basis Set <==
  3390.  
  3391. Basis Set: file /home/michal_a/psi4conda/envs/p4env/share/psi4/basis/aug-cc-pvdz.gbs
  3392. Number of shells: 169
  3393. Number of basis function: 393
  3394. Number of Cartesian functions: 419
  3395. Spherical Harmonics?: true
  3396. Max angular momentum: 2
  3397.  
  3398. ==> DFJKGrad: Density-Fitted SCF Gradients <==
  3399.  
  3400. Gradient: 1
  3401. J tasked: Yes
  3402. K tasked: Yes
  3403. wK tasked: No
  3404. OpenMP threads: 8
  3405. Integrals threads: 8
  3406. Memory (MB): 7867
  3407. Schwarz Cutoff: 0E+00
  3408. Fitting Condition: 1E-12
  3409.  
  3410. => Auxiliary Basis Set <=
  3411.  
  3412. Basis Set: file /home/michal_a/psi4conda/envs/p4env/share/psi4/basis/aug-cc-pvdz-jkfit.gbs
  3413. Number of shells: 496
  3414. Number of basis function: 1480
  3415. Number of Cartesian functions: 1712
  3416. Spherical Harmonics?: true
  3417. Max angular momentum: 3
  3418.  
  3419. ==> DFT Potential <==
  3420.  
  3421. => M05-2X Composite Functional <=
  3422.  
  3423. Heavily Parameterized Hybrid Meta-GGA XC Functional
  3424.  
  3425. Zhao et. al., J. Chem. Theory Comput., 2, 364, 2006
  3426.  
  3427. Points = 5000
  3428. Deriv = 1
  3429. GGA = TRUE
  3430. Meta = TRUE
  3431.  
  3432. X_LRC = FALSE
  3433. X_Hybrid = TRUE
  3434. X_Alpha = 5.600000E-01
  3435. X_Omega = 0.000000E+00
  3436. C_LRC = FALSE
  3437. C_Hybrid = FALSE
  3438. C_Alpha = 0.000000E+00
  3439. C_Omega = 0.000000E+00
  3440.  
  3441. => Exchange Functionals <=
  3442.  
  3443. 0.4400 M05_2X_X
  3444. 0.5600 HF
  3445.  
  3446. => Correlation Functionals <=
  3447.  
  3448. 1.0000 M05_2X_C
  3449.  
  3450. => Molecular Quadrature <=
  3451.  
  3452. Radial Scheme = TREUTLER
  3453. Pruning Scheme = FLAT
  3454. Nuclear Scheme = TREUTLER
  3455.  
  3456. BS radius alpha = 1
  3457. Pruning alpha = 1
  3458. Radial Points = 75
  3459. Spherical Points = 302
  3460. Total Points = 520950
  3461. Total Blocks = 450
  3462. Max Points = 4974
  3463. Max Functions = 380
  3464.  
  3465.  
  3466. -Total Gradient:
  3467. Atom X Y Z
  3468. ------ ----------------- ----------------- -----------------
  3469. 1 0.002363708713 0.002130677951 -0.000012627941
  3470. 2 -0.014973724989 -0.016018939357 0.000090430140
  3471. 3 0.004245809129 0.017553634392 0.000053131196
  3472. 4 0.023617194894 -0.002225266998 -0.000313983254
  3473. 5 0.003835092316 -0.012747311708 -0.000042774079
  3474. 6 -0.013182547790 0.010674874258 0.000160677515
  3475. 7 0.001449799285 0.000272359196 -0.000020162565
  3476. 8 0.000665815719 -0.000496012672 -0.000008651039
  3477. 9 0.000528792610 0.000499696026 -0.000012432794
  3478. 10 -0.023905983375 -0.016764928844 0.000278284034
  3479. 11 0.014822387290 0.029105966885 -0.000113424690
  3480. 12 0.003679099811 0.006026847182 -0.000160383150
  3481. 13 0.001884297545 -0.002622161127 -0.000043274949
  3482. 14 -0.001757710128 -0.002854334644 0.001497486057
  3483. 15 -0.001888302378 -0.002881815778 -0.001340218251
  3484. 16 -0.002362330120 0.009739734444 0.000039893860
  3485. 17 0.000804643855 -0.018267065665 -0.000029308110
  3486. 18 -0.010519552338 0.009488147891 0.000091026423
  3487. 19 0.008411247311 0.007874686351 -0.000054861452
  3488. 20 -0.006657769437 -0.001954839672 0.000056920995
  3489. 21 -0.000548651279 -0.003276758785 -0.000024523729
  3490. 22 0.007528513887 -0.002300649194 -0.000066039325
  3491. 23 0.002256487415 -0.011630785490 -0.000025402922
  3492.  
  3493.  
  3494. *** tstop() called on michal-Lenovo-G780 at Wed Jan 18 23:12:52 2017
  3495. Module time:
  3496. user time = 254.58 seconds = 4.24 minutes
  3497. system time = 1.12 seconds = 0.02 minutes
  3498. total time = 150 seconds = 2.50 minutes
  3499. Total time:
  3500. user time = 6343.43 seconds = 105.72 minutes
  3501. system time = 22.35 seconds = 0.37 minutes
  3502. total time = 5381 seconds = 89.68 minutes
  3503.  
  3504. -----------------------------------------
  3505. OPTKING 2.0: for geometry optimizations
  3506. - R.A. King, Bethel University
  3507. -----------------------------------------
  3508.  
  3509. Previous internal coordinate definitions found.
  3510. ---Fragment 1 Geometry and Gradient---
  3511. C -5.5093632574 -4.3776486304 0.0404286720
  3512. C -4.4137280534 -2.0120306503 0.0360871860
  3513. N -1.9025953274 -1.6450226767 0.0160720342
  3514. C -0.4711469049 -3.7524621486 -0.0006473524
  3515. N -1.3390710612 -6.1384236761 0.0021975037
  3516. C -3.8640136961 -6.3998036718 0.0229070420
  3517. H -7.5399743616 -4.6307148947 0.0564748923
  3518. H -5.5617605384 -0.3068704409 0.0490542511
  3519. H -4.5558982826 -8.3347926346 0.0247393456
  3520. C 2.3385738634 -3.3675056543 -0.0226071177
  3521. O 3.2349605818 -1.2256161481 -0.0269900996
  3522. C 4.0419548739 -5.6490007908 -0.0407900546
  3523. H 3.0097386205 -7.4327334713 -0.0356967081
  3524. H 5.2495999153 -5.5841389657 1.6368250739
  3525. H 5.2212686061 -5.5782615126 -1.7376121530
  3526. C 1.2387399685 5.4362929624 -0.0039356814
  3527. S 1.1484934227 8.5732825474 -0.0005183533
  3528. N 3.4125875038 4.1169749795 -0.0217763719
  3529. N -0.8691635418 4.0077823455 0.0108172621
  3530. H -2.5682590457 4.8678312914 0.0251656392
  3531. H -0.7958785476 2.0899332906 0.0079195543
  3532. H 5.0786614370 5.0415817692 -0.0343559832
  3533. H 3.4375794748 2.1910173692 -0.0236737134
  3534. 0.0023637087 0.0021306780 -0.0000126279
  3535. -0.0149737250 -0.0160189394 0.0000904301
  3536. 0.0042458091 0.0175536344 0.0000531312
  3537. 0.0236171949 -0.0022252670 -0.0003139833
  3538. 0.0038350923 -0.0127473117 -0.0000427741
  3539. -0.0131825478 0.0106748743 0.0001606775
  3540. 0.0014497993 0.0002723592 -0.0000201626
  3541. 0.0006658157 -0.0004960127 -0.0000086510
  3542. 0.0005287926 0.0004996960 -0.0000124328
  3543. -0.0239059834 -0.0167649288 0.0002782840
  3544. 0.0148223873 0.0291059669 -0.0001134247
  3545. 0.0036790998 0.0060268472 -0.0001603831
  3546. 0.0018842975 -0.0026221611 -0.0000432749
  3547. -0.0017577101 -0.0028543346 0.0014974861
  3548. -0.0018883024 -0.0028818158 -0.0013402183
  3549. -0.0023623301 0.0097397344 0.0000398939
  3550. 0.0008046439 -0.0182670657 -0.0000293081
  3551. -0.0105195523 0.0094881479 0.0000910264
  3552. 0.0084112473 0.0078746864 -0.0000548615
  3553. -0.0066577694 -0.0019548397 0.0000569210
  3554. -0.0005486513 -0.0032767588 -0.0000245237
  3555. 0.0075285139 -0.0023006492 -0.0000660393
  3556. 0.0022564874 -0.0116307855 -0.0000254029
  3557.  
  3558. ---Fragment 1 Intrafragment Coordinates---
  3559. - Coordinate - - BOHR/RAD - - ANG/DEG -
  3560. H(11,23) = 3.422638 1.811182
  3561. H(3,21) = 3.895483 2.061401
  3562. R(1,2) = 2.607026 1.379579
  3563. R(1,6) = 2.607028 1.379580
  3564. R(1,7) = 2.046383 1.082899
  3565. R(2,3) = 2.537889 1.342993
  3566. R(2,8) = 2.055655 1.087806
  3567. R(3,4) = 2.547671 1.348169
  3568. R(4,5) = 2.538920 1.343538
  3569. R(4,10) = 2.836054 1.500775
  3570. R(5,6) = 2.538520 1.343327
  3571. R(6,9) = 2.054967 1.087442
  3572. R(10,11) = 2.321900 1.228696
  3573. R(10,12) = 2.847290 1.506721
  3574. R(12,13) = 2.060873 1.090567
  3575. R(12,14) = 2.068092 1.094387
  3576. R(12,15) = 2.067605 1.094129
  3577. R(16,17) = 3.138289 1.660711
  3578. R(16,18) = 2.542938 1.345665
  3579. R(16,19) = 2.546393 1.347493
  3580. R(18,22) = 1.905481 1.008337
  3581. R(18,23) = 1.926121 1.019259
  3582. R(19,20) = 1.904420 1.007776
  3583. R(19,21) = 1.919251 1.015624
  3584. B(1,2,3) = 2.149651 123.165923
  3585. B(1,2,8) = 2.115272 121.196177
  3586. B(1,6,5) = 2.150689 123.225418
  3587. B(1,6,9) = 2.115158 121.189603
  3588. B(2,1,6) = 2.024818 116.013498
  3589. B(2,1,7) = 2.128513 121.954829
  3590. B(2,3,4) = 2.022357 115.872543
  3591. B(3,2,8) = 2.018262 115.637900
  3592. B(3,4,5) = 2.196031 125.823305
  3593. B(3,4,10) = 2.031320 116.386085
  3594. B(4,5,6) = 2.022824 115.899306
  3595. B(4,10,11) = 2.103310 120.510799
  3596. B(4,10,12) = 2.075990 118.945476
  3597. B(5,4,10) = 2.055834 117.790598
  3598. B(5,6,9) = 2.017338 115.584978
  3599. B(6,1,7) = 2.129854 122.031672
  3600. B(10,11,23) = 2.804460 160.683744
  3601. B(10,12,13) = 1.975641 113.195904
  3602. B(10,12,14) = 1.895502 108.604264
  3603. B(10,12,15) = 1.895526 108.605615
  3604. B(11,10,12) = 2.103885 120.543714
  3605. L(11,23,18) = 3.069383 175.862677
  3606. l(11,23,18) = 3.141593 180.000000
  3607. B(13,12,14) = 1.894010 108.518793
  3608. B(13,12,15) = 1.893700 108.501012
  3609. B(14,12,15) = 1.908774 109.364680
  3610. B(16,18,22) = 2.089494 119.719198
  3611. B(16,18,23) = 2.129245 121.996774
  3612. B(16,19,20) = 2.077441 119.028580
  3613. B(16,19,21) = 2.128179 121.935646
  3614. B(17,16,18) = 2.145031 122.901202
  3615. B(17,16,19) = 2.137614 122.476281
  3616. B(18,16,19) = 2.000540 114.622517
  3617. B(20,19,21) = 2.077566 119.035774
  3618. B(22,18,23) = 2.064446 118.284025
  3619. D(1,2,3,4) = 0.000304 0.017427
  3620. D(1,6,5,4) = 0.000025 0.001430
  3621. D(2,1,6,5) = -0.000217 -0.012440
  3622. D(2,1,6,9) = -3.141571 -179.998738
  3623. D(2,3,4,5) = -0.000537 -0.030755
  3624. D(2,3,4,10) = -3.141398 -179.988855
  3625. D(3,2,1,6) = 0.000042 0.002393
  3626. D(3,2,1,7) = -3.141463 -179.992545
  3627. D(3,4,5,6) = 0.000378 0.021639
  3628. D(3,4,10,11) = -0.001113 -0.063747
  3629. D(3,4,10,12) = 3.141123 179.973114
  3630. D(4,3,2,8) = -3.141336 -179.985274
  3631. D(4,5,6,9) = 3.141391 179.988434
  3632. D(4,10,11,23) = 0.000440 0.025187
  3633. D(4,10,12,13) = -0.000109 -0.006236
  3634. D(4,10,12,14) = -2.104751 -120.593363
  3635. D(4,10,12,15) = 2.104158 120.559351
  3636. D(5,4,10,11) = 3.141150 179.974656
  3637. D(5,4,10,12) = 0.000201 0.011517
  3638. D(5,6,1,7) = 3.141287 179.982493
  3639. D(6,1,2,8) = -3.141501 -179.994760
  3640. D(6,5,4,10) = 3.141230 179.979211
  3641. D(7,1,2,8) = 0.000180 0.010302
  3642. D(7,1,6,9) = -0.000066 -0.003804
  3643. D(11,10,12,13) = -3.141058 -179.969362
  3644. D(11,10,12,14) = 1.037485 59.443510
  3645. D(11,10,12,15) = -1.036791 -59.403775
  3646. D(12,10,11,23) = 3.141379 179.987734
  3647. D(17,16,18,22) = -0.000355 -0.020332
  3648. D(17,16,18,23) = -3.141573 -179.998848
  3649. D(17,16,19,20) = -0.000423 -0.024241
  3650. D(17,16,19,21) = 3.141181 179.976396
  3651. D(18,16,19,20) = 3.141253 179.980563
  3652. D(18,16,19,21) = -0.000328 -0.018800
  3653. D(19,16,18,22) = 3.141154 179.974841
  3654. D(19,16,18,23) = -0.000064 -0.003674
  3655. D(10,11,18,16) = -0.000381 -0.021816
  3656. D(10,11,18,22) = -3.141193 -179.977100
  3657. R(3,19) = 5.746496 3.040915
  3658.  
  3659. Current energy : -965.2129550942
  3660.  
  3661. Energy change for the previous step:
  3662. Projected : -0.0024062021
  3663. Actual : -0.0022949540
  3664. Energy ratio indicates good step: Trust radius increased to 5.625e-01.
  3665.  
  3666.  
  3667. Performing BFGS update.
  3668. Previous computed or guess Hessian on step 1.
  3669. Steps to be used in Hessian update: 1
  3670. Taking RFO optimization step.
  3671. Going to follow RFO solution 1.
  3672. Using RFO vector 1.
  3673. Norm of target step-size 0.30641
  3674. Projected energy change by RFO approximation: -0.0055036224
  3675.  
  3676. Back-transformation to cartesian coordinates...
  3677. Could not converge backtransformation.
  3678. Using first guess instead.
  3679.  
  3680. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
  3681. ---------------------------------------------------------------------------
  3682. Coordinate Previous Force Change New
  3683. ---------- -------- ------ ------ ------
  3684. 1 H(11,23) = 1.811182 0.067114 0.291158 2.102340
  3685. 2 H(3,21) = 2.061401 -0.002021 0.469745 2.531145
  3686. 3 R(1,2) = 1.379579 0.082310 0.531443 1.911022
  3687. 4 R(1,6) = 1.379580 0.061010 2.862061 4.241641
  3688. 5 R(1,7) = 1.082899 0.012078 3.004029 4.086928
  3689. 6 R(2,3) = 1.342993 -0.110831 3.688966 5.031959
  3690. 7 R(2,8) = 1.087806 0.006231 2.014111 3.101917
  3691. 8 R(3,4) = 1.348169 -0.104649 2.505821 3.853990
  3692. 9 R(4,5) = 1.343538 -0.090814 0.235018 1.578556
  3693. 10 R(4,10) = 1.500775 0.064003 4.143870 5.644645
  3694. 11 R(5,6) = 1.343327 -0.083301 3.753879 5.097206
  3695. 12 R(6,9) = 1.087442 0.005518 0.187975 1.275417
  3696. 13 R(10,11) = 1.228696 -0.204060 0.340753 1.569450
  3697. 14 R(10,12) = 1.506721 -0.023788 2.968344 4.475065
  3698. 15 R(12,13) = 1.090567 -0.010712 0.680950 1.771517
  3699. 16 R(12,14) = 1.094387 -0.000784 3.173063 4.267450
  3700. 17 R(12,15) = 1.094129 0.000651 3.193633 4.287763
  3701. 18 R(16,17) = 1.660711 0.150367 0.244486 1.905197
  3702. 19 R(16,18) = 1.345665 0.015256 3.183148 4.528813
  3703. 20 R(16,19) = 1.347493 0.031845 2.468378 3.815871
  3704. 21 R(18,22) = 1.008337 -0.045034 2.019624 3.027961
  3705. 22 R(18,23) = 1.019259 -0.029096 0.096885 1.116144
  3706. 23 R(19,20) = 1.007776 -0.041913 2.479127 3.486903
  3707. 24 R(19,21) = 1.015624 -0.028479 0.151581 1.167205
  3708. 25 B(1,2,3) = 123.165923 -0.000397 16.592855 139.758778
  3709. 26 B(1,2,8) = 121.196177 0.000177 -61.806815 59.389362
  3710. 27 B(1,6,5) = 123.225418 -0.000447 39.974779 163.200197
  3711. 28 B(1,6,9) = 121.189603 0.000198 -51.527526 69.662077
  3712. 29 B(2,1,6) = 116.013498 -0.000005 -58.785486 57.228012
  3713. 30 B(2,1,7) = 121.954829 0.000011 17.731450 139.686279
  3714. 31 B(2,3,4) = 115.872543 0.000217 45.139170 161.011713
  3715. 32 B(3,2,8) = 115.637900 0.000220 45.213611 160.851511
  3716. 33 B(3,4,5) = 125.823305 0.000459 -55.269556 70.553749
  3717. 34 B(3,4,10) = 116.386085 -0.000145 44.531240 160.917325
  3718. 35 B(4,5,6) = 115.899306 0.000172 12.346018 128.245325
  3719. 36 B(4,10,11) = 120.510799 -0.000348 15.106286 135.617085
  3720. 37 B(4,10,12) = 118.945476 0.000171 43.086742 162.032218
  3721. 38 B(5,4,10) = 117.790598 -0.000314 10.729612 128.520210
  3722. 39 B(5,6,9) = 115.584978 0.000248 11.551003 127.135980
  3723. 40 B(6,1,7) = 122.031672 -0.000006 41.054028 163.085700
  3724. 41 B(10,11,23) = 160.683744 0.000306 -46.215871 114.467874
  3725. 42 B(10,12,13) = 113.195904 -0.000202 -64.816516 48.379388
  3726. 43 B(10,12,14) = 108.604264 -0.000101 14.386858 122.991122
  3727. 44 B(10,12,15) = 108.605615 -0.000103 14.120864 122.726478
  3728. 45 B(11,10,12) = 120.543714 0.000177 -58.203815 62.339899
  3729. 46 L(11,23,18) = 175.862677 0.000194 -0.231137 175.631539
  3730. 47 l(11,23,18) = 180.000000 -0.000008 0.000000 180.000000
  3731. 48 B(13,12,14) = 108.518793 0.000250 10.004328 118.523121
  3732. 49 B(13,12,15) = 108.501012 0.000253 11.303702 119.804714
  3733. 50 B(14,12,15) = 109.364680 -0.000098 1.342532 110.707211
  3734. 51 B(16,18,22) = 119.719198 -0.000457 41.452411 161.171609
  3735. 52 B(16,18,23) = 121.996774 0.000098 1.120432 123.117205
  3736. 53 B(16,19,20) = 119.028580 -0.000420 41.220544 160.249124
  3737. 54 B(16,19,21) = 121.935646 0.000154 -49.273707 72.661939
  3738. 55 B(17,16,18) = 122.901202 0.000047 3.076578 125.977780
  3739. 56 B(17,16,19) = 122.476281 -0.000014 -48.065886 74.410395
  3740. 57 B(18,16,19) = 114.622517 -0.000033 44.988980 159.611497
  3741. 58 B(20,19,21) = 119.035774 0.000266 8.052599 127.088373
  3742. 59 B(22,18,23) = 118.284025 0.000359 -42.579661 75.704364
  3743. 60 D(1,2,3,4) = 0.017427 -0.000000 -0.451276 -0.433849
  3744. 61 D(1,6,5,4) = 0.001430 -0.000000 -0.350919 -0.349489
  3745. 62 D(2,1,6,5) = -0.012440 0.000000 0.630564 0.618124
  3746. 63 D(2,1,6,9) = -179.998738 -0.000000 -0.150161 -180.148899
  3747. 64 D(2,3,4,5) = -0.030755 0.000000 0.736916 0.706161
  3748. 65 D(2,3,4,10) = -179.988855 -0.000000 -0.897119 -180.885975
  3749. 66 D(3,2,1,6) = 0.002393 -0.000000 -0.130629 -0.128236
  3750. 67 D(3,2,1,7) = -179.992545 -0.000000 -0.158849 -180.151393
  3751. 68 D(3,4,5,6) = 0.021639 -0.000000 -0.191628 -0.169989
  3752. 69 D(3,4,10,11) = -0.063747 0.000001 2.760012 2.696265
  3753. 70 D(3,4,10,12) = 179.973114 0.000000 0.469163 180.442277
  3754. 71 D(4,3,2,8) = -179.985274 -0.000000 -0.851896 -180.837170
  3755. 72 D(4,5,6,9) = 179.988434 0.000000 0.564247 180.552681
  3756. 73 D(4,10,11,23) = 0.025187 0.000000 -0.635197 -0.610009
  3757. 74 D(4,10,12,13) = -0.006236 -0.000000 0.325140 0.318904
  3758. 75 D(4,10,12,14) = -120.593363 -0.000027 20.264659 -100.328704
  3759. 76 D(4,10,12,15) = 120.559351 0.000027 -17.568233 102.991118
  3760. 77 D(5,4,10,11) = 179.974656 0.000000 0.802615 180.777271
  3761. 78 D(5,4,10,12) = 0.011517 -0.000000 -1.488234 -1.476717
  3762. 79 D(5,6,1,7) = 179.982493 0.000000 0.687126 180.669619
  3763. 80 D(6,1,2,8) = -179.994760 -0.000000 0.020240 -179.974520
  3764. 81 D(6,5,4,10) = 179.979211 0.000000 0.516026 180.495237
  3765. 82 D(7,1,2,8) = 0.010302 -0.000000 -0.007979 0.002323
  3766. 83 D(7,1,6,9) = -0.003804 -0.000000 -0.093599 -0.097404
  3767. 84 D(11,10,12,13) = -179.969362 -0.000000 -1.491534 -181.460896
  3768. 85 D(11,10,12,14) = 59.443510 -0.000027 18.447985 77.891496
  3769. 86 D(11,10,12,15) = -59.403775 0.000027 -19.384906 -78.788682
  3770. 87 D(12,10,11,23) = 179.987734 0.000001 0.187109 180.174844
  3771. 88 D(17,16,18,22) = -0.020332 -0.000001 1.207152 1.186820
  3772. 89 D(17,16,18,23) = -179.998848 0.000002 -0.488441 -180.487289
  3773. 90 D(17,16,19,20) = -0.024241 0.000000 1.355653 1.331412
  3774. 91 D(17,16,19,21) = 179.976396 0.000000 0.955338 180.931734
  3775. 92 D(18,16,19,20) = 179.980563 0.000000 1.049704 181.030267
  3776. 93 D(18,16,19,21) = -0.018800 0.000000 0.649389 0.630589
  3777. 94 D(19,16,18,22) = 179.974841 -0.000001 1.570420 181.545261
  3778. 95 D(19,16,18,23) = -0.003674 0.000002 -0.125173 -0.128847
  3779. 96 D(10,11,18,16) = -0.021816 0.000003 0.736073 0.714257
  3780. 97 D(10,11,18,22) = -179.977100 -0.000003 -0.719719 -180.696819
  3781. 98 R(3,19) = 3.040915 0.018506 0.147357 3.188272
  3782. ---------------------------------------------------------------------------
  3783. Successfully symmetrized geometry.
  3784. The BAD_STEP_EXCEPTion handler:
  3785. Step is far too large.
  3786.  
  3787. Dynamic level is 0.
  3788. Consecutive backsteps is 2.
  3789. Energy ratio indicates iffy step: Trust radius decreased to 1.406e-01.
  3790.  
  3791. Re-doing last optimization step - smaller this time.
  3792. Consecutive backstep number 3.
  3793. Norm of target step-size 0.03568
  3794. Newly projected energy change : -0.0012657288
  3795.  
  3796. Back-transformation to cartesian coordinates...
  3797. Could not converge backtransformation.
  3798. Using first guess instead.
  3799.  
  3800. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
  3801. ---------------------------------------------------------------------------
  3802. Coordinate Previous Force Change New
  3803. ---------- -------- ------ ------ ------
  3804. 1 H(11,23) = 1.781598 0.082193 0.014794 1.796392
  3805. 2 H(3,21) = 2.055766 -0.007269 0.002842 2.058609
  3806. 3 R(1,2) = 1.375571 0.112225 0.002008 1.377579
  3807. 4 R(1,6) = 1.375808 0.091168 0.001903 1.377711
  3808. 5 R(1,7) = 1.081729 0.018513 0.000596 1.082325
  3809. 6 R(2,3) = 1.346134 -0.138766 -0.001544 1.344590
  3810. 7 R(2,8) = 1.086966 0.011616 0.000431 1.087397
  3811. 8 R(3,4) = 1.351535 -0.126770 -0.001665 1.349870
  3812. 9 R(4,5) = 1.347105 -0.114507 -0.001784 1.345322
  3813. 10 R(4,10) = 1.497058 0.072175 0.001875 1.498933
  3814. 11 R(5,6) = 1.346033 -0.108504 -0.001343 1.344690
  3815. 12 R(6,9) = 1.086951 0.008918 0.000249 1.087199
  3816. 13 R(10,11) = 1.233270 -0.255507 -0.002283 1.230987
  3817. 14 R(10,12) = 1.508084 -0.031800 -0.000675 1.507409
  3818. 15 R(12,13) = 1.091060 -0.012638 -0.000244 1.090816
  3819. 16 R(12,14) = 1.093750 0.002615 0.000336 1.094086
  3820. 17 R(12,15) = 1.093731 0.002720 0.000208 1.093939
  3821. 18 R(16,17) = 1.653286 0.199211 0.003713 1.656999
  3822. 19 R(16,18) = 1.344703 0.026995 0.000487 1.345190
  3823. 20 R(16,19) = 1.345798 0.047735 0.000851 1.346649
  3824. 21 R(18,22) = 1.009704 -0.056200 -0.000664 1.009040
  3825. 22 R(18,23) = 1.020469 -0.027555 -0.000603 1.019866
  3826. 23 R(19,20) = 1.009119 -0.053439 -0.000655 1.008463
  3827. 24 R(19,21) = 1.016507 -0.041198 -0.000450 1.016057
  3828. 25 B(1,2,3) = 123.531147 -0.000545 -0.183045 123.348102
  3829. 26 B(1,2,8) = 121.028583 0.000273 0.083506 121.112089
  3830. 27 B(1,6,5) = 123.552921 -0.000566 -0.162877 123.390044
  3831. 28 B(1,6,9) = 121.034229 0.000281 0.077086 121.111315
  3832. 29 B(2,1,6) = 115.803987 0.000021 0.104610 115.908597
  3833. 30 B(2,1,7) = 122.061296 -0.000003 -0.053506 122.007790
  3834. 31 B(2,3,4) = 115.791377 0.000255 0.040859 115.832236
  3835. 32 B(3,2,8) = 115.440270 0.000272 0.099539 115.539809
  3836. 33 B(3,4,5) = 125.454573 0.000660 0.183925 125.638498
  3837. 34 B(3,4,10) = 116.578677 -0.000255 -0.095975 116.482703
  3838. 35 B(4,5,6) = 115.865994 0.000175 0.016527 115.882521
  3839. 36 B(4,10,11) = 121.029788 -0.000494 -0.258987 120.770801
  3840. 37 B(4,10,12) = 118.641569 0.000301 0.151850 118.793419
  3841. 38 B(5,4,10) = 117.966749 -0.000405 -0.087954 117.878795
  3842. 39 B(5,6,9) = 115.412850 0.000286 0.085791 115.498641
  3843. 40 B(6,1,7) = 122.134717 -0.000018 -0.051104 122.083613
  3844. 41 B(10,11,23) = 160.594107 0.000400 0.045909 160.640015
  3845. 42 B(10,12,13) = 113.391297 -0.000259 -0.098047 113.293249
  3846. 43 B(10,12,14) = 108.781965 -0.000123 -0.088446 108.693519
  3847. 44 B(10,12,15) = 108.781833 -0.000123 -0.087644 108.694188
  3848. 45 B(11,10,12) = 120.328642 0.000193 0.107134 120.435776
  3849. 46 L(11,23,18) = 175.838396 0.000296 0.011662 175.850057
  3850. 47 l(11,23,18) = 180.000000 0.000001 0.000000 180.000000
  3851. 48 B(13,12,14) = 108.068605 0.000310 0.225308 108.293913
  3852. 49 B(13,12,15) = 108.068014 0.000310 0.216191 108.284206
  3853. 50 B(14,12,15) = 109.709431 -0.000114 -0.172127 109.537304
  3854. 51 B(16,18,22) = 120.300056 -0.000589 -0.290216 120.009840
  3855. 52 B(16,18,23) = 121.932269 0.000180 0.032007 121.964276
  3856. 53 B(16,19,20) = 119.631850 -0.000516 -0.301209 119.330641
  3857. 54 B(16,19,21) = 121.625474 0.000218 0.154316 121.779790
  3858. 55 B(17,16,18) = 122.839832 0.000094 0.030752 122.870584
  3859. 56 B(17,16,19) = 122.472250 0.000014 0.002115 122.474366
  3860. 57 B(18,16,19) = 114.687918 -0.000108 -0.032867 114.655051
  3861. 58 B(20,19,21) = 118.742676 0.000298 0.146892 118.889569
  3862. 59 B(22,18,23) = 117.767675 0.000409 0.258208 118.025883
  3863. 60 D(1,2,3,4) = 0.001203 -0.000000 0.008675 0.009878
  3864. 61 D(1,6,5,4) = 0.000000 0.000000 0.000817 0.000817
  3865. 62 D(2,1,6,5) = 0.000000 0.000000 -0.007099 -0.007099
  3866. 63 D(2,1,6,9) = -180.000000 -0.000000 0.000874 -179.999126
  3867. 64 D(2,3,4,5) = -0.002029 0.000000 -0.015399 -0.017428
  3868. 65 D(2,3,4,10) = -180.000000 -0.000000 0.006432 -179.993568
  3869. 66 D(3,2,1,6) = 0.000000 -0.000000 0.001398 0.001398
  3870. 67 D(3,2,1,7) = -180.000000 -0.000000 0.004333 -179.995667
  3871. 68 D(3,4,5,6) = 0.001441 -0.000000 0.010840 0.012281
  3872. 69 D(3,4,10,11) = -0.004239 0.000000 -0.031860 -0.036099
  3873. 70 D(3,4,10,12) = 179.998146 0.000000 -0.013320 179.984826
  3874. 71 D(4,3,2,8) = -179.998938 -0.000000 0.007269 -179.991669
  3875. 72 D(4,5,6,9) = 180.000000 0.000000 -0.006746 179.993254
  3876. 73 D(4,10,11,23) = 0.001572 0.000000 0.012742 0.014314
  3877. 74 D(4,10,12,13) = 0.000000 0.000000 -0.003500 -0.003500
  3878. 75 D(4,10,12,14) = -120.267711 -0.000032 -0.163455 -120.431166
  3879. 76 D(4,10,12,15) = 120.266433 0.000032 0.145914 120.412347
  3880. 77 D(5,4,10,11) = 179.998325 0.000000 -0.012487 179.985838
  3881. 78 D(5,4,10,12) = 0.000000 -0.000000 0.006763 0.006763
  3882. 79 D(5,6,1,7) = 179.998935 0.000000 -0.008972 179.989963
  3883. 80 D(6,1,2,8) = -180.000000 -0.000000 0.003028 -179.996972
  3884. 81 D(6,5,4,10) = 179.998626 0.000000 -0.010505 179.988121
  3885. 82 D(7,1,2,8) = 0.000000 -0.000000 0.005963 0.005963
  3886. 83 D(7,1,6,9) = 0.000000 -0.000000 -0.002064 -0.002064
  3887. 84 D(11,10,12,13) = -179.997851 -0.000000 0.015203 -179.982648
  3888. 85 D(11,10,12,14) = 59.734657 -0.000032 -0.144971 59.589686
  3889. 86 D(11,10,12,15) = -59.731199 0.000032 0.164399 -59.566800
  3890. 87 D(12,10,11,23) = 179.999147 0.000000 -0.006101 179.993046
  3891. 88 D(17,16,18,22) = -0.001336 0.000000 -0.010150 -0.011487
  3892. 89 D(17,16,18,23) = -180.000000 -0.000000 0.000000 -180.000000
  3893. 90 D(17,16,19,20) = -0.001553 0.000000 -0.012074 -0.013627
  3894. 91 D(17,16,19,21) = 179.998450 0.000000 -0.011784 179.986665
  3895. 92 D(18,16,19,20) = 179.998710 0.000000 -0.009618 179.989092
  3896. 93 D(18,16,19,21) = -0.001287 0.000000 -0.009328 -0.010615
  3897. 94 D(19,16,18,22) = 179.998399 0.000000 -0.012618 179.985782
  3898. 95 D(19,16,18,23) = 0.000000 -0.000000 -0.001984 -0.001984
  3899. 96 D(10,11,18,16) = -0.001625 -0.000000 -0.010560 -0.012185
  3900. 97 D(10,11,18,22) = -179.998546 0.000000 0.010976 -179.987569
  3901. 98 R(3,19) = 3.032671 0.024306 0.004147 3.036819
  3902. ---------------------------------------------------------------------------
  3903. Successfully symmetrized geometry.
  3904. Writing optimization data to binary file.
  3905. Structure for next step:
  3906. Cartesian Geometry (in Angstrom)
  3907. C -2.9192706195 -2.3202002152 0.0115992238
  3908. C -2.3427370066 -1.0690683626 0.0104161570
  3909. N -1.0133031067 -0.8678325324 0.0047912410
  3910. C -0.2499138792 -1.9810995066 0.0000254254
  3911. N -0.7083171440 -3.2459145026 0.0008033954
  3912. C -2.0457244443 -3.3855551402 0.0066407458
  3913. H -3.9928926034 -2.4571090565 0.0161000140
  3914. H -2.9531057286 -0.1691417942 0.0140962674
  3915. H -2.4093193707 -4.4101530560 0.0071207974
  3916. C 1.2345756312 -1.7736037903 -0.0061264406
  3917. O 1.7118758858 -0.6389174783 -0.0073681842
  3918. C 2.1364894227 -2.9814144250 -0.0112660580
  3919. H 1.5918018520 -3.9265030521 -0.0098609439
  3920. H 2.7707241985 -2.9492431607 0.8796519341
  3921. H 2.7627412823 -2.9475556259 -0.9075726797
  3922. C 0.6579315547 2.8722161962 -0.0009069826
  3923. S 0.6116013014 4.5285673021 0.0000420567
  3924. N 1.8077172960 2.1740015146 -0.0059123684
  3925. N -0.4574743469 2.1176858061 0.0032331645
  3926. H -1.3592448087 2.5691185889 0.0072781741
  3927. H -0.4167558920 1.1024453244 0.0024008736
  3928. H 2.6925998739 2.6589045161 -0.0094705089
  3929. H 1.8201042906 1.1542112931 -0.0064422039
  3930. --------------------------
  3931. OPTKING Finished Execution
  3932. --------------------------
  3933.  
  3934. Structure for next step:
  3935. Molecular point group: c1
  3936. Full point group: C1
  3937.  
  3938. Geometry (in Angstrom), charge = 0, multiplicity = 1:
  3939.  
  3940. C -2.918775160479 -2.319931944435 0.011386405189
  3941. C -2.342241547577 -1.068800091862 0.010203338343
  3942. N -1.012807647644 -0.867564261607 0.004578422306
  3943. C -0.249418420143 -1.980831235835 -0.000187393295
  3944. N -0.707821684943 -3.245646231844 0.000590576787
  3945. C -2.045228985227 -3.385286869459 0.006427927124
  3946. H -3.992397144386 -2.456840785762 0.015887195307
  3947. H -2.952610269529 -0.168873523449 0.013883448712
  3948. H -2.408823911686 -4.409884785263 0.006907978746
  3949. C 1.235071090253 -1.773335519528 -0.006339259255
  3950. O 1.712371344865 -0.638649207512 -0.007581002871
  3951. C 2.136984881717 -2.981146154267 -0.011478876660
  3952. H 1.592297310984 -3.926234781343 -0.010073762596
  3953. H 2.771219657511 -2.948974889949 0.879439115451
  3954. H 2.763236741314 -2.947287355157 -0.907785498315
  3955. C 0.658427013776 2.872484466970 -0.001119801227
  3956. S 0.612096760442 4.528835572871 -0.000170761999
  3957. N 1.808212754990 2.174269785365 -0.006125187100
  3958. N -0.456978887849 2.117954076856 0.003020345890
  3959. H -1.358749349705 2.569386859639 0.007065355460
  3960. H -0.416260433007 1.102713595176 0.002188054938
  3961. H 2.693095332922 2.659172786852 -0.009683327556
  3962. H 1.820599749680 1.154479563896 -0.006655022586
  3963.  
  3964. gradient() will perform analytic gradient computation.
  3965.  
  3966. *** tstart() called on michal-Lenovo-G780
  3967. *** at Wed Jan 18 23:12:52 2017
  3968.  
  3969.  
  3970. ---------------------------------------------------------
  3971. SCF
  3972. by Justin Turney, Rob Parrish, and Andy Simmonett
  3973. RKS Reference
  3974. 8 Threads, 11000 MiB Core
  3975. ---------------------------------------------------------
  3976.  
  3977. ==> Geometry <==
  3978.  
  3979. Molecular point group: c1
  3980. Full point group: C1
  3981.  
  3982. Geometry (in Angstrom), charge = 0, multiplicity = 1:
  3983.  
  3984. Center X Y Z Mass
  3985. ------------ ----------------- ----------------- ----------------- -----------------
  3986. C -2.918775160479 -2.319931944435 0.011386405189 12.000000000000
  3987. C -2.342241547577 -1.068800091862 0.010203338343 12.000000000000
  3988. N -1.012807647644 -0.867564261607 0.004578422306 14.003074004780
  3989. C -0.249418420143 -1.980831235835 -0.000187393295 12.000000000000
  3990. N -0.707821684943 -3.245646231844 0.000590576787 14.003074004780
  3991. C -2.045228985227 -3.385286869459 0.006427927124 12.000000000000
  3992. H -3.992397144386 -2.456840785762 0.015887195307 1.007825032070
  3993. H -2.952610269529 -0.168873523449 0.013883448712 1.007825032070
  3994. H -2.408823911686 -4.409884785263 0.006907978746 1.007825032070
  3995. C 1.235071090253 -1.773335519528 -0.006339259255 12.000000000000
  3996. O 1.712371344865 -0.638649207512 -0.007581002871 15.994914619560
  3997. C 2.136984881717 -2.981146154267 -0.011478876660 12.000000000000
  3998. H 1.592297310984 -3.926234781343 -0.010073762596 1.007825032070
  3999. H 2.771219657511 -2.948974889949 0.879439115451 1.007825032070
  4000. H 2.763236741314 -2.947287355157 -0.907785498315 1.007825032070
  4001. C 0.658427013776 2.872484466970 -0.001119801227 12.000000000000
  4002. S 0.612096760442 4.528835572871 -0.000170761999 31.972070999000
  4003. N 1.808212754990 2.174269785365 -0.006125187100 14.003074004780
  4004. N -0.456978887849 2.117954076856 0.003020345890 14.003074004780
  4005. H -1.358749349705 2.569386859639 0.007065355460 1.007825032070
  4006. H -0.416260433007 1.102713595176 0.002188054938 1.007825032070
  4007. H 2.693095332922 2.659172786852 -0.009683327556 1.007825032070
  4008. H 1.820599749680 1.154479563896 -0.006655022586 1.007825032070
  4009.  
  4010. Running in c1 symmetry.
  4011.  
  4012. Rotational constants: A = 0.04030 B = 0.01051 C = 0.00835 [cm^-1]
  4013. Rotational constants: A = 1208.03403 B = 315.21319 C = 250.38326 [MHz]
  4014. Nuclear repulsion = 824.969497534414700
  4015.  
  4016. Charge = 0
  4017. Multiplicity = 1
  4018. Electrons = 104
  4019. Nalpha = 52
  4020. Nbeta = 52
  4021.  
  4022. ==> Algorithm <==
  4023.  
  4024. SCF Algorithm Type is DF.
  4025. DIIS enabled.
  4026. MOM disabled.
  4027. Fractional occupation disabled.
  4028. Guess Type is READ.
  4029. Energy threshold = 1.00e-08
  4030. Density threshold = 1.00e-08
  4031. Integral threshold = 0.00e+00
  4032.  
  4033. ==> Primary Basis <==
  4034.  
  4035. Basis Set: file /home/michal_a/psi4conda/envs/p4env/share/psi4/basis/aug-cc-pvdz.gbs
  4036. Number of shells: 169
  4037. Number of basis function: 393
  4038. Number of Cartesian functions: 419
  4039. Spherical Harmonics?: true
  4040. Max angular momentum: 2
  4041.  
  4042. ==> DFT Potential <==
  4043.  
  4044. => M05-2X Composite Functional <=
  4045.  
  4046. Heavily Parameterized Hybrid Meta-GGA XC Functional
  4047.  
  4048. Zhao et. al., J. Chem. Theory Comput., 2, 364, 2006
  4049.  
  4050. Points = 5000
  4051. Deriv = 1
  4052. GGA = TRUE
  4053. Meta = TRUE
  4054.  
  4055. X_LRC = FALSE
  4056. X_Hybrid = TRUE
  4057. X_Alpha = 5.600000E-01
  4058. X_Omega = 0.000000E+00
  4059. C_LRC = FALSE
  4060. C_Hybrid = FALSE
  4061. C_Alpha = 0.000000E+00
  4062. C_Omega = 0.000000E+00
  4063.  
  4064. => Exchange Functionals <=
  4065.  
  4066. 0.4400 M05_2X_X
  4067. 0.5600 HF
  4068.  
  4069. => Correlation Functionals <=
  4070.  
  4071. 1.0000 M05_2X_C
  4072.  
  4073. => Molecular Quadrature <=
  4074.  
  4075. Radial Scheme = TREUTLER
  4076. Pruning Scheme = FLAT
  4077. Nuclear Scheme = TREUTLER
  4078.  
  4079. BS radius alpha = 1
  4080. Pruning alpha = 1
  4081. Radial Points = 75
  4082. Spherical Points = 302
  4083. Total Points = 520950
  4084. Total Blocks = 444
  4085. Max Points = 4965
  4086. Max Functions = 380
  4087.  
  4088. Reading orbitals from file 180, no projection.
  4089.  
  4090. ==> Pre-Iterations <==
  4091.  
  4092. -------------------------------------------------------
  4093. Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
  4094. -------------------------------------------------------
  4095. A 393 393 0 0 0 0
  4096. -------------------------------------------------------
  4097. Total 393 393 52 52 52 0
  4098. -------------------------------------------------------
  4099.  
  4100. ==> Integral Setup <==
  4101.  
  4102. ==> DFJK: Density-Fitted J/K Matrices <==
  4103.  
  4104. J tasked: Yes
  4105. K tasked: Yes
  4106. wK tasked: No
  4107. OpenMP threads: 8
  4108. Integrals threads: 8
  4109. Memory (MB): 7867
  4110. Algorithm: Core
  4111. Integral Cache: NONE
  4112. Schwarz Cutoff: 1E-12
  4113. Fitting Condition: 1E-12
  4114.  
  4115. => Auxiliary Basis Set <=
  4116.  
  4117. Basis Set: file /home/michal_a/psi4conda/envs/p4env/share/psi4/basis/aug-cc-pvdz-jkfit.gbs
  4118. Number of shells: 496
  4119. Number of basis function: 1480
  4120. Number of Cartesian functions: 1712
  4121. Spherical Harmonics?: true
  4122. Max angular momentum: 3
  4123.  
  4124. Minimum eigenvalue in the overlap matrix is 4.3831084451E-06.
  4125. Using Symmetric Orthogonalization.
  4126.  
  4127. SCF Guess: Orbitals guess was supplied from a previous computation.
  4128.  
  4129. ==> Iterations <==
  4130.  
  4131. Total Energy Delta E RMS |[F,P]|
  4132.  
  4133. @DF-RKS iter 0: -965.21172392601750 -9.65212e+02 1.12280e-04
  4134. @DF-RKS iter 1: -965.21184964994995 -1.25724e-04 1.66776e-05
  4135. @DF-RKS iter 2: -965.21185605565552 -6.40571e-06 1.69656e-05 DIIS
  4136. @DF-RKS iter 3: -965.21187569048004 -1.96348e-05 3.39337e-06 DIIS
  4137. @DF-RKS iter 4: -965.21187643318854 -7.42708e-07 1.53632e-06 DIIS
  4138. @DF-RKS iter 5: -965.21187661114175 -1.77953e-07 5.39852e-07 DIIS
  4139. @DF-RKS iter 6: -965.21187663578246 -2.46407e-08 2.28693e-07 DIIS
  4140. @DF-RKS iter 7: -965.21187664174420 -5.96174e-09 7.86814e-08 DIIS
  4141. @DF-RKS iter 8: -965.21187664301692 -1.27272e-09 3.60935e-08 DIIS
  4142. @DF-RKS iter 9: -965.21187664340584 -3.88923e-10 1.39287e-08 DIIS
  4143. @DF-RKS iter 10: -965.21187664342960 -2.37605e-11 7.82635e-09 DIIS
  4144.  
  4145. ==> Post-Iterations <==
  4146.  
  4147. Orbital Energies (a.u.)
  4148. -----------------------
  4149.  
  4150. Doubly Occupied:
  4151.  
  4152. 1A -89.925960 2A -19.726205 3A -14.865776
  4153. 4A -14.865411 5A -14.800724 6A -14.796799
  4154. 7A -10.720766 8A -10.704624 9A -10.682614
  4155. 10A -10.681967 11A -10.670780 12A -10.646353
  4156. 13A -10.601858 14A -8.172272 15A -6.095916
  4157. 16A -6.091990 17A -6.089885 18A -1.211425
  4158. 19A -1.157529 20A -1.075941 21A -1.052418
  4159. 22A -0.969655 23A -0.964868 24A -0.884759
  4160. 25A -0.815369 26A -0.802134 27A -0.797063
  4161. 28A -0.710172 29A -0.680996 30A -0.648723
  4162. 31A -0.647100 32A -0.616953 33A -0.602291
  4163. 34A -0.578518 35A -0.575449 36A -0.551831
  4164. 37A -0.549017 38A -0.535566 39A -0.533905
  4165. 40A -0.526801 41A -0.484257 42A -0.467702
  4166. 43A -0.462619 44A -0.440706 45A -0.426987
  4167. 46A -0.400917 47A -0.392037 48A -0.378243
  4168. 49A -0.365950 50A -0.316621 51A -0.239956
  4169. 52A -0.235557
  4170.  
  4171. Virtual:
  4172.  
  4173. 53A -0.085101 54A -0.054006 55A 0.005287
  4174. 56A 0.021700 57A 0.027518 58A 0.028904
  4175. 59A 0.043305 60A 0.047123 61A 0.049848
  4176. 62A 0.053313 63A 0.062980 64A 0.070058
  4177. 65A 0.070779 66A 0.076073 67A 0.086299
  4178. 68A 0.094726 69A 0.097311 70A 0.097848
  4179. 71A 0.102430 72A 0.108019 73A 0.111431
  4180. 74A 0.114467 75A 0.115347 76A 0.117230
  4181. 77A 0.122372 78A 0.126796 79A 0.135126
  4182. 80A 0.140113 81A 0.144659 82A 0.145776
  4183. 83A 0.154194 84A 0.155104 85A 0.159054
  4184. 86A 0.164551 87A 0.166815 88A 0.169320
  4185. 89A 0.178952 90A 0.179038 91A 0.183838
  4186. 92A 0.185332 93A 0.188319 94A 0.191232
  4187. 95A 0.191259 96A 0.205964 97A 0.210692
  4188. 98A 0.211853 99A 0.215207 100A 0.222000
  4189. 101A 0.224052 102A 0.228476 103A 0.235372
  4190. 104A 0.239899 105A 0.244738 106A 0.249926
  4191. 107A 0.250568 108A 0.258893 109A 0.260838
  4192. 110A 0.268207 111A 0.272451 112A 0.274469
  4193. 113A 0.281908 114A 0.282627 115A 0.284575
  4194. 116A 0.294143 117A 0.298528 118A 0.298694
  4195. 119A 0.301331 120A 0.306210 121A 0.317800
  4196. 122A 0.323917 123A 0.330907 124A 0.334339
  4197. 125A 0.335424 126A 0.341969 127A 0.342945
  4198. 128A 0.355214 129A 0.358389 130A 0.363287
  4199. 131A 0.365090 132A 0.369039 133A 0.375116
  4200. 134A 0.376144 135A 0.383217 136A 0.390999
  4201. 137A 0.396142 138A 0.402781 139A 0.406073
  4202. 140A 0.406107 141A 0.412465 142A 0.417949
  4203. 143A 0.425472 144A 0.431279 145A 0.438564
  4204. 146A 0.444602 147A 0.450486 148A 0.450687
  4205. 149A 0.457486 150A 0.460758 151A 0.468353
  4206. 152A 0.468676 153A 0.477742 154A 0.481112
  4207. 155A 0.490172 156A 0.493606 157A 0.507161
  4208. 158A 0.507695 159A 0.510528 160A 0.518432
  4209. 161A 0.521284 162A 0.531576 163A 0.535728
  4210. 164A 0.540955 165A 0.547856 166A 0.558522
  4211. 167A 0.566669 168A 0.575913 169A 0.579398
  4212. 170A 0.582238 171A 0.591514 172A 0.595618
  4213. 173A 0.597244 174A 0.605777 175A 0.613258
  4214. 176A 0.619350 177A 0.622375 178A 0.623009
  4215. 179A 0.633106 180A 0.636603 181A 0.636706
  4216. 182A 0.646051 183A 0.648109 184A 0.656700
  4217. 185A 0.666472 186A 0.666981 187A 0.668850
  4218. 188A 0.680735 189A 0.680866 190A 0.692140
  4219. 191A 0.693391 192A 0.700474 193A 0.708083
  4220. 194A 0.712557 195A 0.713349 196A 0.724468
  4221. 197A 0.725424 198A 0.735604 199A 0.742380
  4222. 200A 0.761721 201A 0.763792 202A 0.771708
  4223. 203A 0.773434 204A 0.792558 205A 0.796493
  4224. 206A 0.797802 207A 0.801465 208A 0.805886
  4225. 209A 0.813336 210A 0.816448 211A 0.816614
  4226. 212A 0.828572 213A 0.833502 214A 0.849114
  4227. 215A 0.851778 216A 0.861759 217A 0.881015
  4228. 218A 0.891538 219A 0.900214 220A 0.910165
  4229. 221A 0.922359 222A 0.922794 223A 0.930067
  4230. 224A 0.937992 225A 0.938271 226A 0.959159
  4231. 227A 0.963876 228A 0.966856 229A 0.973974
  4232. 230A 0.979035 231A 0.983853 232A 1.000490
  4233. 233A 1.004954 234A 1.008408 235A 1.017980
  4234. 236A 1.031975 237A 1.040689 238A 1.051219
  4235. 239A 1.057911 240A 1.063873 241A 1.079907
  4236. 242A 1.084677 243A 1.094953 244A 1.102010
  4237. 245A 1.121014 246A 1.127815 247A 1.135395
  4238. 248A 1.162071 249A 1.178918 250A 1.180351
  4239. 251A 1.197433 252A 1.213253 253A 1.213548
  4240. 254A 1.219279 255A 1.221357 256A 1.247325
  4241. 257A 1.270609 258A 1.299369 259A 1.304258
  4242. 260A 1.323781 261A 1.331237 262A 1.346045
  4243. 263A 1.353480 264A 1.359571 265A 1.366639
  4244. 266A 1.383229 267A 1.404763 268A 1.408287
  4245. 269A 1.416124 270A 1.424512 271A 1.445308
  4246. 272A 1.454454 273A 1.466833 274A 1.486117
  4247. 275A 1.489506 276A 1.492777 277A 1.499313
  4248. 278A 1.514469 279A 1.518271 280A 1.553051
  4249. 281A 1.564645 282A 1.575213 283A 1.600529
  4250. 284A 1.601269 285A 1.610604 286A 1.619008
  4251. 287A 1.638462 288A 1.645825 289A 1.647391
  4252. 290A 1.658913 291A 1.670987 292A 1.682440
  4253. 293A 1.685465 294A 1.692043 295A 1.722403
  4254. 296A 1.732181 297A 1.751954 298A 1.760616
  4255. 299A 1.780242 300A 1.797959 301A 1.798745
  4256. 302A 1.821793 303A 1.827363 304A 1.840843
  4257. 305A 1.841265 306A 1.845673 307A 1.857703
  4258. 308A 1.859376 309A 1.888066 310A 1.906230
  4259. 311A 1.929572 312A 1.943851 313A 1.949966
  4260. 314A 1.957959 315A 1.975969 316A 1.994937
  4261. 317A 2.003210 318A 2.007286 319A 2.021095
  4262. 320A 2.032586 321A 2.039632 322A 2.042528
  4263. 323A 2.046753 324A 2.067188 325A 2.067243
  4264. 326A 2.083985 327A 2.111308 328A 2.129717
  4265. 329A 2.130470 330A 2.141012 331A 2.163707
  4266. 332A 2.179546 333A 2.197490 334A 2.212466
  4267. 335A 2.223218 336A 2.259242 337A 2.272663
  4268. 338A 2.295464 339A 2.298168 340A 2.322926
  4269. 341A 2.345615 342A 2.364614 343A 2.387213
  4270. 344A 2.393967 345A 2.400915 346A 2.429050
  4271. 347A 2.454168 348A 2.471088 349A 2.475591
  4272. 350A 2.510931 351A 2.524048 352A 2.524684
  4273. 353A 2.537062 354A 2.547736 355A 2.552624
  4274. 356A 2.567528 357A 2.567665 358A 2.590741
  4275. 359A 2.610400 360A 2.614523 361A 2.618638
  4276. 362A 2.640367 363A 2.664238 364A 2.683790
  4277. 365A 2.701075 366A 2.715987 367A 2.727087
  4278. 368A 2.776524 369A 2.789979 370A 2.826062
  4279. 371A 2.856452 372A 2.880219 373A 2.941156
  4280. 374A 2.980945 375A 2.998434 376A 3.052304
  4281. 377A 3.078280 378A 3.086992 379A 3.141763
  4282. 380A 3.174898 381A 3.206078 382A 3.254390
  4283. 383A 3.281842 384A 3.463579 385A 3.465762
  4284. 386A 3.493910 387A 3.505730 388A 3.608055
  4285. 389A 3.650649 390A 3.733166 391A 3.748884
  4286. 392A 3.818162 393A 4.152399
  4287.  
  4288. Final Occupation by Irrep:
  4289. A
  4290. DOCC [ 52 ]
  4291.  
  4292. Energy converged.
  4293.  
  4294. @DF-RKS Final Energy: -965.21187664342960
  4295.  
  4296. => Energetics <=
  4297.  
  4298. Nuclear Repulsion Energy = 824.9694975344146997
  4299. One-Electron Energy = -2956.2943300545230159
  4300. Two-Electron Energy = 1213.9544638937147738
  4301. DFT Exchange-Correlation Energy = -47.8415080170359062
  4302. Empirical Dispersion Energy = 0.0000000000000000
  4303. PCM Polarization Energy = 0.0000000000000000
  4304. EFP Energy = 0.0000000000000000
  4305. Total Energy = -965.2118766434296049
  4306.  
  4307. Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
  4308.  
  4309. Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
  4310.  
  4311. Properties computed using the SCF density matrix
  4312.  
  4313. Nuclear Dipole Moment: (a.u.)
  4314. X: 0.5051 Y: -8.6704 Z: -0.0083
  4315.  
  4316. Electronic Dipole Moment: (a.u.)
  4317. X: -2.1143 Y: 4.1149 Z: 0.0125
  4318.  
  4319. Dipole Moment: (a.u.)
  4320. X: -1.6092 Y: -4.5555 Z: 0.0042 Total: 4.8313
  4321.  
  4322. Dipole Moment: (Debye)
  4323. X: -4.0902 Y: -11.5789 Z: 0.0107 Total: 12.2800
  4324.  
  4325.  
  4326. *** tstop() called on michal-Lenovo-G780 at Wed Jan 18 23:29:07 2017
  4327. Module time:
  4328. user time = 1090.79 seconds = 18.18 minutes
  4329. system time = 3.60 seconds = 0.06 minutes
  4330. total time = 975 seconds = 16.25 minutes
  4331. Total time:
  4332. user time = 7434.70 seconds = 123.91 minutes
  4333. system time = 25.99 seconds = 0.43 minutes
  4334. total time = 6356 seconds = 105.93 minutes
  4335.  
  4336. *** tstart() called on michal-Lenovo-G780
  4337. *** at Wed Jan 18 23:29:07 2017
  4338.  
  4339.  
  4340. ------------------------------------------------------------
  4341. SCF GRAD
  4342. Rob Parrish, Justin Turney,
  4343. Andy Simmonett, and Alex Sokolov
  4344. ------------------------------------------------------------
  4345.  
  4346. ==> Geometry <==
  4347.  
  4348. Molecular point group: c1
  4349. Full point group: C1
  4350.  
  4351. Geometry (in Angstrom), charge = 0, multiplicity = 1:
  4352.  
  4353. Center X Y Z Mass
  4354. ------------ ----------------- ----------------- ----------------- -----------------
  4355. C -2.918775160479 -2.319931944435 0.011386405189 12.000000000000
  4356. C -2.342241547577 -1.068800091862 0.010203338343 12.000000000000
  4357. N -1.012807647644 -0.867564261607 0.004578422306 14.003074004780
  4358. C -0.249418420143 -1.980831235835 -0.000187393295 12.000000000000
  4359. N -0.707821684943 -3.245646231844 0.000590576787 14.003074004780
  4360. C -2.045228985227 -3.385286869459 0.006427927124 12.000000000000
  4361. H -3.992397144386 -2.456840785762 0.015887195307 1.007825032070
  4362. H -2.952610269529 -0.168873523449 0.013883448712 1.007825032070
  4363. H -2.408823911686 -4.409884785263 0.006907978746 1.007825032070
  4364. C 1.235071090253 -1.773335519528 -0.006339259255 12.000000000000
  4365. O 1.712371344865 -0.638649207512 -0.007581002871 15.994914619560
  4366. C 2.136984881717 -2.981146154267 -0.011478876660 12.000000000000
  4367. H 1.592297310984 -3.926234781343 -0.010073762596 1.007825032070
  4368. H 2.771219657511 -2.948974889949 0.879439115451 1.007825032070
  4369. H 2.763236741314 -2.947287355157 -0.907785498315 1.007825032070
  4370. C 0.658427013776 2.872484466970 -0.001119801227 12.000000000000
  4371. S 0.612096760442 4.528835572871 -0.000170761999 31.972070999000
  4372. N 1.808212754990 2.174269785365 -0.006125187100 14.003074004780
  4373. N -0.456978887849 2.117954076856 0.003020345890 14.003074004780
  4374. H -1.358749349705 2.569386859639 0.007065355460 1.007825032070
  4375. H -0.416260433007 1.102713595176 0.002188054938 1.007825032070
  4376. H 2.693095332922 2.659172786852 -0.009683327556 1.007825032070
  4377. H 1.820599749680 1.154479563896 -0.006655022586 1.007825032070
  4378.  
  4379. Nuclear repulsion = 824.969497534414700
  4380.  
  4381. ==> Basis Set <==
  4382.  
  4383. Basis Set: file /home/michal_a/psi4conda/envs/p4env/share/psi4/basis/aug-cc-pvdz.gbs
  4384. Number of shells: 169
  4385. Number of basis function: 393
  4386. Number of Cartesian functions: 419
  4387. Spherical Harmonics?: true
  4388. Max angular momentum: 2
  4389.  
  4390. ==> DFJKGrad: Density-Fitted SCF Gradients <==
  4391.  
  4392. Gradient: 1
  4393. J tasked: Yes
  4394. K tasked: Yes
  4395. wK tasked: No
  4396. OpenMP threads: 8
  4397. Integrals threads: 8
  4398. Memory (MB): 7867
  4399. Schwarz Cutoff: 0E+00
  4400. Fitting Condition: 1E-12
  4401.  
  4402. => Auxiliary Basis Set <=
  4403.  
  4404. Basis Set: file /home/michal_a/psi4conda/envs/p4env/share/psi4/basis/aug-cc-pvdz-jkfit.gbs
  4405. Number of shells: 496
  4406. Number of basis function: 1480
  4407. Number of Cartesian functions: 1712
  4408. Spherical Harmonics?: true
  4409. Max angular momentum: 3
  4410.  
  4411. ==> DFT Potential <==
  4412.  
  4413. => M05-2X Composite Functional <=
  4414.  
  4415. Heavily Parameterized Hybrid Meta-GGA XC Functional
  4416.  
  4417. Zhao et. al., J. Chem. Theory Comput., 2, 364, 2006
  4418.  
  4419. Points = 5000
  4420. Deriv = 1
  4421. GGA = TRUE
  4422. Meta = TRUE
  4423.  
  4424. X_LRC = FALSE
  4425. X_Hybrid = TRUE
  4426. X_Alpha = 5.600000E-01
  4427. X_Omega = 0.000000E+00
  4428. C_LRC = FALSE
  4429. C_Hybrid = FALSE
  4430. C_Alpha = 0.000000E+00
  4431. C_Omega = 0.000000E+00
  4432.  
  4433. => Exchange Functionals <=
  4434.  
  4435. 0.4400 M05_2X_X
  4436. 0.5600 HF
  4437.  
  4438. => Correlation Functionals <=
  4439.  
  4440. 1.0000 M05_2X_C
  4441.  
  4442. => Molecular Quadrature <=
  4443.  
  4444. Radial Scheme = TREUTLER
  4445. Pruning Scheme = FLAT
  4446. Nuclear Scheme = TREUTLER
  4447.  
  4448. BS radius alpha = 1
  4449. Pruning alpha = 1
  4450. Radial Points = 75
  4451. Spherical Points = 302
  4452. Total Points = 520950
  4453. Total Blocks = 444
  4454. Max Points = 4965
  4455. Max Functions = 380
  4456.  
  4457.  
  4458. -Total Gradient:
  4459. Atom X Y Z
  4460. ------ ----------------- ----------------- -----------------
  4461. 1 0.002754002539 0.002247139402 -0.000008033512
  4462. 2 -0.016697188014 -0.018539743240 0.000052523924
  4463. 3 0.004405585167 0.019209044307 0.000031713531
  4464. 4 0.026767636374 -0.002305958039 -0.000185421351
  4465. 5 0.004235540348 -0.014101514553 -0.000025648214
  4466. 6 -0.015396072274 0.012450849846 0.000098779364
  4467. 7 0.001827271440 0.000321006696 -0.000012682468
  4468. 8 0.000723786302 -0.000836814805 -0.000005394112
  4469. 9 0.000460191214 0.000741086396 -0.000006544849
  4470. 10 -0.026475726638 -0.018307376493 0.000161666094
  4471. 11 0.016803150121 0.032610394328 -0.000067274485
  4472. 12 0.004047329804 0.006382279065 -0.000091795113
  4473. 13 0.002150311800 -0.002905737229 -0.000025003083
  4474. 14 -0.002067068589 -0.003173870011 0.001469178809
  4475. 15 -0.002140301544 -0.003188945048 -0.001378693305
  4476. 16 -0.002729827396 0.010460448304 0.000023449414
  4477. 17 0.000909073821 -0.021199192198 -0.000017536325
  4478. 18 -0.011803906612 0.010774893457 0.000054270709
  4479. 19 0.009426681519 0.009499455367 -0.000032172799
  4480. 20 -0.007488458146 -0.002056498076 0.000033768571
  4481. 21 -0.000304710228 -0.003729194149 -0.000015198041
  4482. 22 0.008428832036 -0.002554423495 -0.000039120902
  4483. 23 0.002434777836 -0.012445425977 -0.000014733765
  4484.  
  4485.  
  4486. *** tstop() called on michal-Lenovo-G780 at Wed Jan 18 23:31:32 2017
  4487. Module time:
  4488. user time = 261.11 seconds = 4.35 minutes
  4489. system time = 1.06 seconds = 0.02 minutes
  4490. total time = 145 seconds = 2.42 minutes
  4491. Total time:
  4492. user time = 7695.81 seconds = 128.26 minutes
  4493. system time = 27.05 seconds = 0.45 minutes
  4494. total time = 6501 seconds = 108.35 minutes
  4495.  
  4496. -----------------------------------------
  4497. OPTKING 2.0: for geometry optimizations
  4498. - R.A. King, Bethel University
  4499. -----------------------------------------
  4500.  
  4501. Previous internal coordinate definitions found.
  4502. ---Fragment 1 Geometry and Gradient---
  4503. C -5.5156856968 -4.3840360219 0.0215171874
  4504. C -4.4261950620 -2.0197394644 0.0192815151
  4505. N -1.9139290793 -1.6394588571 0.0086519643
  4506. C -0.4713325066 -3.7432285512 -0.0003541220
  4507. N -1.3375891355 -6.1333825024 0.0011160284
  4508. C -3.8649226611 -6.3972650645 0.0121470219
  4509. H -7.5445372166 -4.6427562372 0.0300224482
  4510. H -5.5796247866 -0.3191247104 0.0262359158
  4511. H -4.5520174954 -8.3334745217 0.0130541880
  4512. C 2.3339461152 -3.3511184736 -0.0119794639
  4513. O 3.2359128796 -1.2068720972 -0.0143260192
  4514. C 4.0383161766 -5.6335497937 -0.0216919332
  4515. H 3.0090058399 -7.4195084701 -0.0190366524
  4516. H 5.2368462068 -5.5727549148 1.6618990787
  4517. H 5.2217606814 -5.5695659362 -1.7154659792
  4518. C 1.2442467345 5.4282089635 -0.0021161176
  4519. S 1.1566952441 8.5582589336 -0.0003226934
  4520. N 3.4170268969 4.1087744333 -0.0115749261
  4521. N -0.8635649465 4.0023531673 0.0057076266
  4522. H -2.5676641542 4.8554374942 0.0133515869
  4523. H -0.7866182183 2.0838266979 0.0041348246
  4524. H 5.0892126290 5.0251083072 -0.0182988371
  4525. H 3.4404349245 2.1816502018 -0.0125761701
  4526. 0.0027540025 0.0022471394 -0.0000080335
  4527. -0.0166971880 -0.0185397432 0.0000525239
  4528. 0.0044055852 0.0192090443 0.0000317135
  4529. 0.0267676364 -0.0023059580 -0.0001854214
  4530. 0.0042355403 -0.0141015146 -0.0000256482
  4531. -0.0153960723 0.0124508498 0.0000987794
  4532. 0.0018272714 0.0003210067 -0.0000126825
  4533. 0.0007237863 -0.0008368148 -0.0000053941
  4534. 0.0004601912 0.0007410864 -0.0000065448
  4535. -0.0264757266 -0.0183073765 0.0001616661
  4536. 0.0168031501 0.0326103943 -0.0000672745
  4537. 0.0040473298 0.0063822791 -0.0000917951
  4538. 0.0021503118 -0.0029057372 -0.0000250031
  4539. -0.0020670686 -0.0031738700 0.0014691788
  4540. -0.0021403015 -0.0031889450 -0.0013786933
  4541. -0.0027298274 0.0104604483 0.0000234494
  4542. 0.0009090738 -0.0211991922 -0.0000175363
  4543. -0.0118039066 0.0107748935 0.0000542707
  4544. 0.0094266815 0.0094994554 -0.0000321728
  4545. -0.0074884581 -0.0020564981 0.0000337686
  4546. -0.0003047102 -0.0037291941 -0.0000151980
  4547. 0.0084288320 -0.0025544235 -0.0000391209
  4548. 0.0024347778 -0.0124454260 -0.0000147338
  4549.  
  4550. ---Fragment 1 Intrafragment Coordinates---
  4551. - Coordinate - - BOHR/RAD - - ANG/DEG -
  4552. H(11,23) = 3.394689 1.796392
  4553. H(3,21) = 3.890206 2.058609
  4554. R(1,2) = 2.603247 1.377579
  4555. R(1,6) = 2.603497 1.377711
  4556. R(1,7) = 2.045299 1.082325
  4557. R(2,3) = 2.540907 1.344590
  4558. R(2,8) = 2.054882 1.087397
  4559. R(3,4) = 2.550885 1.349870
  4560. R(4,5) = 2.542290 1.345322
  4561. R(4,10) = 2.832574 1.498933
  4562. R(5,6) = 2.541096 1.344690
  4563. R(6,9) = 2.054509 1.087199
  4564. R(10,11) = 2.326229 1.230987
  4565. R(10,12) = 2.848590 1.507409
  4566. R(12,13) = 2.061343 1.090816
  4567. R(12,14) = 2.067522 1.094086
  4568. R(12,15) = 2.067246 1.093939
  4569. R(16,17) = 3.131275 1.656999
  4570. R(16,18) = 2.542041 1.345190
  4571. R(16,19) = 2.544798 1.346649
  4572. R(18,22) = 1.906808 1.009040
  4573. R(18,23) = 1.927267 1.019866
  4574. R(19,20) = 1.905719 1.008463
  4575. R(19,21) = 1.920070 1.016057
  4576. B(1,2,3) = 2.152831 123.348102
  4577. B(1,2,8) = 2.113805 121.112089
  4578. B(1,6,5) = 2.153563 123.390044
  4579. B(1,6,9) = 2.113791 121.111315
  4580. B(2,1,6) = 2.022987 115.908597
  4581. B(2,1,7) = 2.129438 122.007790
  4582. B(2,3,4) = 2.021654 115.832236
  4583. B(3,2,8) = 2.016550 115.539809
  4584. B(3,4,5) = 2.192805 125.638498
  4585. B(3,4,10) = 2.033007 116.482703
  4586. B(4,5,6) = 2.022532 115.882521
  4587. B(4,10,11) = 2.107848 120.770801
  4588. B(4,10,12) = 2.073336 118.793419
  4589. B(5,4,10) = 2.057373 117.878795
  4590. B(5,6,9) = 2.015832 115.498641
  4591. B(6,1,7) = 2.130761 122.083613
  4592. B(10,11,23) = 2.803697 160.640015
  4593. B(10,12,13) = 1.977340 113.293249
  4594. B(10,12,14) = 1.897060 108.693519
  4595. B(10,12,15) = 1.897071 108.694188
  4596. B(11,10,12) = 2.102001 120.435776
  4597. L(11,23,18) = 3.069162 175.850057
  4598. l(11,23,18) = 3.141593 180.000000
  4599. B(13,12,14) = 1.890085 108.293913
  4600. B(13,12,15) = 1.889916 108.284206
  4601. B(14,12,15) = 1.911787 109.537304
  4602. B(16,18,22) = 2.094567 120.009840
  4603. B(16,18,23) = 2.128678 121.964276
  4604. B(16,19,20) = 2.082713 119.330641
  4605. B(16,19,21) = 2.125458 121.779790
  4606. B(17,16,18) = 2.144496 122.870584
  4607. B(17,16,19) = 2.137581 122.474366
  4608. B(18,16,19) = 2.001108 114.655051
  4609. B(20,19,21) = 2.075014 118.889569
  4610. B(22,18,23) = 2.059940 118.025883
  4611. D(1,2,3,4) = 0.000172 0.009878
  4612. D(1,6,5,4) = 0.000014 0.000817
  4613. D(2,1,6,5) = -0.000124 -0.007099
  4614. D(2,1,6,9) = -3.141577 -179.999126
  4615. D(2,3,4,5) = -0.000304 -0.017428
  4616. D(2,3,4,10) = -3.141480 -179.993568
  4617. D(3,2,1,6) = 0.000024 0.001398
  4618. D(3,2,1,7) = -3.141517 -179.995667
  4619. D(3,4,5,6) = 0.000214 0.012281
  4620. D(3,4,10,11) = -0.000630 -0.036099
  4621. D(3,4,10,12) = 3.141328 179.984826
  4622. D(4,3,2,8) = -3.141447 -179.991669
  4623. D(4,5,6,9) = 3.141475 179.993254
  4624. D(4,10,11,23) = 0.000250 0.014314
  4625. D(4,10,12,13) = -0.000061 -0.003500
  4626. D(4,10,12,14) = -2.101920 -120.431166
  4627. D(4,10,12,15) = 2.101592 120.412347
  4628. D(5,4,10,11) = 3.141345 179.985838
  4629. D(5,4,10,12) = 0.000118 0.006763
  4630. D(5,6,1,7) = 3.141417 179.989963
  4631. D(6,1,2,8) = -3.141540 -179.996972
  4632. D(6,5,4,10) = 3.141385 179.988121
  4633. D(7,1,2,8) = 0.000104 0.005963
  4634. D(7,1,6,9) = -0.000036 -0.002064
  4635. D(11,10,12,13) = -3.141290 -179.982648
  4636. D(11,10,12,14) = 1.040036 59.589686
  4637. D(11,10,12,15) = -1.039637 -59.566800
  4638. D(12,10,11,23) = 3.141471 179.993046
  4639. D(17,16,18,22) = -0.000200 -0.011487
  4640. D(17,16,18,23) = 3.141593 180.000000
  4641. D(17,16,19,20) = -0.000238 -0.013627
  4642. D(17,16,19,21) = 3.141360 179.986665
  4643. D(18,16,19,20) = 3.141402 179.989092
  4644. D(18,16,19,21) = -0.000185 -0.010615
  4645. D(19,16,18,22) = 3.141344 179.985782
  4646. D(19,16,18,23) = -0.000035 -0.001984
  4647. D(10,11,18,16) = -0.000213 -0.012185
  4648. D(10,11,18,22) = -3.141376 -179.987569
  4649. R(3,19) = 5.738756 3.036819
  4650.  
  4651. Current energy : -965.2118766434
  4652.  
  4653. Energy change for the previous step:
  4654. Projected : -0.0012657288
  4655. Actual : -0.0012165032
  4656. Energy ratio indicates good step: Trust radius increased to 4.219e-01.
  4657.  
  4658.  
  4659. Performing BFGS update.
  4660. Previous computed or guess Hessian on step 1.
  4661. Steps to be used in Hessian update: 1
  4662. Taking RFO optimization step.
  4663. Going to follow RFO solution 1.
  4664. Using RFO vector 1.
  4665. Norm of target step-size 0.31164
  4666. Projected energy change by RFO approximation: -0.0074319647
  4667.  
  4668. Back-transformation to cartesian coordinates...
  4669. Could not converge backtransformation.
  4670. Using first guess instead.
  4671.  
  4672. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
  4673. ---------------------------------------------------------------------------
  4674. Coordinate Previous Force Change New
  4675. ---------- -------- ------ ------ ------
  4676. 1 H(11,23) = 1.796392 0.074515 0.235267 2.031659
  4677. 2 H(3,21) = 2.058609 -0.004651 0.333896 2.392505
  4678. 3 R(1,2) = 1.377579 0.097126 0.353292 1.730870
  4679. 4 R(1,6) = 1.377711 0.075843 2.132285 3.509996
  4680. 5 R(1,7) = 1.082325 0.015223 2.249042 3.331368
  4681. 6 R(2,3) = 1.344590 -0.125079 2.759385 4.103975
  4682. 7 R(2,8) = 1.087397 0.008842 1.493642 2.581038
  4683. 8 R(3,4) = 1.349870 -0.115974 1.861142 3.211012
  4684. 9 R(4,5) = 1.345322 -0.102752 0.142482 1.487804
  4685. 10 R(4,10) = 1.498933 0.067946 3.101248 4.600181
  4686. 11 R(5,6) = 1.344690 -0.096063 2.816302 4.160992
  4687. 12 R(6,9) = 1.087199 0.007192 0.117380 1.204579
  4688. 13 R(10,11) = 1.230987 -0.230090 0.219512 1.450499
  4689. 14 R(10,12) = 1.507409 -0.027862 2.197565 3.704974
  4690. 15 R(12,13) = 1.090816 -0.011691 0.461296 1.552112
  4691. 16 R(12,14) = 1.094086 0.000811 2.383963 3.478049
  4692. 17 R(12,15) = 1.093939 0.001626 2.405577 3.499517
  4693. 18 R(16,17) = 1.656999 0.174547 0.174809 1.831809
  4694. 19 R(16,18) = 1.345190 0.021067 2.372139 3.717329
  4695. 20 R(16,19) = 1.346649 0.039710 1.807712 3.154361
  4696. 21 R(18,22) = 1.009040 -0.050785 1.493615 2.502654
  4697. 22 R(18,23) = 1.019866 -0.028434 0.061216 1.081081
  4698. 23 R(19,20) = 1.008463 -0.047815 1.855387 2.863850
  4699. 24 R(19,21) = 1.016057 -0.034761 0.104189 1.120246
  4700. 25 B(1,2,3) = 123.348102 -0.000471 11.184022 134.532124
  4701. 26 B(1,2,8) = 121.112089 0.000225 -52.421249 68.690839
  4702. 27 B(1,6,5) = 123.390044 -0.000507 36.186275 159.576320
  4703. 28 B(1,6,9) = 121.111315 0.000240 -43.114097 77.997218
  4704. 29 B(2,1,6) = 115.908597 0.000008 -49.771673 66.136924
  4705. 30 B(2,1,7) = 122.007790 0.000004 12.435170 134.442960
  4706. 31 B(2,3,4) = 115.832236 0.000236 41.160455 156.992690
  4707. 32 B(3,2,8) = 115.539809 0.000246 41.236914 156.776723
  4708. 33 B(3,4,5) = 125.638498 0.000560 -46.470663 79.167835
  4709. 34 B(3,4,10) = 116.482703 -0.000201 40.388475 156.871178
  4710. 35 B(4,5,6) = 115.882521 0.000173 7.707458 123.589979
  4711. 36 B(4,10,11) = 120.770801 -0.000422 10.152220 130.923021
  4712. 37 B(4,10,12) = 118.793419 0.000236 39.336635 158.130054
  4713. 38 B(5,4,10) = 117.878795 -0.000360 6.067797 123.946592
  4714. 39 B(5,6,9) = 115.498641 0.000267 6.925201 122.423841
  4715. 40 B(6,1,7) = 122.083613 -0.000013 37.336472 159.420085
  4716. 41 B(10,11,23) = 160.640015 0.000353 -36.479019 124.160997
  4717. 42 B(10,12,13) = 113.293249 -0.000230 -56.158588 57.134662
  4718. 43 B(10,12,14) = 108.693519 -0.000112 13.486814 122.180334
  4719. 44 B(10,12,15) = 108.694188 -0.000113 13.156391 121.850580
  4720. 45 B(11,10,12) = 120.435776 0.000186 -49.505607 70.930170
  4721. 46 L(11,23,18) = 175.850057 0.000245 -0.258556 175.591501
  4722. 47 l(11,23,18) = 180.000000 -0.000004 0.000000 180.000000
  4723. 48 B(13,12,14) = 108.293913 0.000280 8.288469 116.582382
  4724. 49 B(13,12,15) = 108.284206 0.000282 9.854239 118.138445
  4725. 50 B(14,12,15) = 109.537304 -0.000106 1.204599 110.741903
  4726. 51 B(16,18,22) = 120.009840 -0.000523 37.102033 157.111873
  4727. 52 B(16,18,23) = 121.964276 0.000139 -1.397682 120.566593
  4728. 53 B(16,19,20) = 119.330641 -0.000469 36.665553 155.996195
  4729. 54 B(16,19,21) = 121.779790 0.000187 -41.923030 79.856760
  4730. 55 B(17,16,18) = 122.870584 0.000070 0.233858 123.104441
  4731. 56 B(17,16,19) = 122.474366 0.000000 -40.769847 81.704518
  4732. 57 B(18,16,19) = 114.655051 -0.000070 40.535503 155.190554
  4733. 58 B(20,19,21) = 118.889569 0.000282 5.256895 124.146464
  4734. 59 B(22,18,23) = 118.025883 0.000384 -35.713558 82.312325
  4735. 60 D(1,2,3,4) = 0.009878 -0.000000 -0.614129 -0.604251
  4736. 61 D(1,6,5,4) = 0.000817 -0.000000 -0.361170 -0.360353
  4737. 62 D(2,1,6,5) = -0.007099 0.000000 0.713171 0.706072
  4738. 63 D(2,1,6,9) = -179.999126 -0.000000 -0.156669 -180.155795
  4739. 64 D(2,3,4,5) = -0.017428 0.000000 0.949733 0.932306
  4740. 65 D(2,3,4,10) = -179.993568 -0.000000 -0.957463 -180.951031
  4741. 66 D(3,2,1,6) = 0.001398 -0.000000 -0.143999 -0.142601
  4742. 67 D(3,2,1,7) = -179.995667 -0.000000 -0.190531 -180.186198
  4743. 68 D(3,4,5,6) = 0.012281 -0.000000 -0.275156 -0.262875
  4744. 69 D(3,4,10,11) = -0.036099 0.000000 3.268627 3.232529
  4745. 70 D(3,4,10,12) = 179.984826 0.000000 0.708246 180.693072
  4746. 71 D(4,3,2,8) = -179.991669 -0.000000 -0.957953 -180.949622
  4747. 72 D(4,5,6,9) = 179.993254 0.000000 0.645126 180.638380
  4748. 73 D(4,10,11,23) = 0.014314 0.000000 -0.857885 -0.843570
  4749. 74 D(4,10,12,13) = -0.003500 -0.000000 0.358214 0.354714
  4750. 75 D(4,10,12,14) = -120.431166 -0.000029 17.906013 -102.525153
  4751. 76 D(4,10,12,15) = 120.412347 0.000030 -15.009863 105.402484
  4752. 77 D(5,4,10,11) = 179.985838 0.000000 1.016693 181.002531
  4753. 78 D(5,4,10,12) = 0.006763 -0.000000 -1.543688 -1.536925
  4754. 79 D(5,6,1,7) = 179.989963 0.000000 0.804657 180.794620
  4755. 80 D(6,1,2,8) = -179.996972 -0.000000 0.000549 -179.996423
  4756. 81 D(6,5,4,10) = 179.988121 0.000000 0.640648 180.628769
  4757. 82 D(7,1,2,8) = 0.005963 -0.000000 -0.045983 -0.040020
  4758. 83 D(7,1,6,9) = -0.002064 -0.000000 -0.065183 -0.067247
  4759. 84 D(11,10,12,13) = -179.982648 -0.000000 -1.692603 -181.675250
  4760. 85 D(11,10,12,14) = 59.589686 -0.000030 15.855197 75.444883
  4761. 86 D(11,10,12,15) = -59.566800 0.000029 -17.060680 -76.627480
  4762. 87 D(12,10,11,23) = 179.993046 0.000000 0.163984 180.157030
  4763. 88 D(17,16,18,22) = -0.011487 -0.000001 1.332694 1.321207
  4764. 89 D(17,16,18,23) = 180.000000 0.000001 -0.445985 179.554015
  4765. 90 D(17,16,19,20) = -0.013627 0.000000 1.474087 1.460460
  4766. 91 D(17,16,19,21) = 179.986665 0.000000 1.102701 181.089366
  4767. 92 D(18,16,19,20) = 179.989092 0.000000 1.135973 181.125065
  4768. 93 D(18,16,19,21) = -0.010615 0.000000 0.764587 0.753972
  4769. 94 D(19,16,18,22) = 179.985782 -0.000000 1.731623 181.717405
  4770. 95 D(19,16,18,23) = -0.001984 0.000001 -0.047803 -0.049787
  4771. 96 D(10,11,18,16) = -0.012185 0.000002 0.959543 0.947358
  4772. 97 D(10,11,18,22) = -179.987569 -0.000001 -0.739330 -180.726899
  4773. 98 R(3,19) = 3.036819 0.021370 0.110532 3.147351
  4774. ---------------------------------------------------------------------------
  4775. Successfully symmetrized geometry.
  4776. The BAD_STEP_EXCEPTion handler:
  4777. Step is far too large.
  4778.  
  4779. Dynamic level is 0.
  4780. Consecutive backsteps is 3.
  4781. Energy ratio indicates iffy step: Trust radius decreased to 1.055e-01.
  4782.  
  4783. Re-doing last optimization step - smaller this time.
  4784. Consecutive backstep number 4.
  4785. Norm of target step-size 0.01785
  4786. Newly projected energy change : -0.0006480425
  4787.  
  4788. Back-transformation to cartesian coordinates...
  4789. Could not converge backtransformation.
  4790. Using first guess instead.
  4791.  
  4792. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
  4793. ---------------------------------------------------------------------------
  4794. Coordinate Previous Force Change New
  4795. ---------- -------- ------ ------ ------
  4796. 1 H(11,23) = 1.781598 0.082193 0.007398 1.788996
  4797. 2 H(3,21) = 2.055766 -0.007269 0.001427 2.057194
  4798. 3 R(1,2) = 1.375571 0.112225 0.001005 1.376576
  4799. 4 R(1,6) = 1.375808 0.091168 0.000956 1.376764
  4800. 5 R(1,7) = 1.081729 0.018513 0.000301 1.082030
  4801. 6 R(2,3) = 1.346134 -0.138766 -0.000766 1.345369
  4802. 7 R(2,8) = 1.086966 0.011616 0.000218 1.087184
  4803. 8 R(3,4) = 1.351535 -0.126770 -0.000828 1.350707
  4804. 9 R(4,5) = 1.347105 -0.114507 -0.000892 1.346214
  4805. 10 R(4,10) = 1.497058 0.072175 0.000942 1.498000
  4806. 11 R(5,6) = 1.346033 -0.108504 -0.000669 1.345364
  4807. 12 R(6,9) = 1.086951 0.008918 0.000125 1.087076
  4808. 13 R(10,11) = 1.233270 -0.255507 -0.001140 1.232130
  4809. 14 R(10,12) = 1.508084 -0.031800 -0.000336 1.507748
  4810. 15 R(12,13) = 1.091060 -0.012638 -0.000121 1.090938
  4811. 16 R(12,14) = 1.093750 0.002615 0.000172 1.093922
  4812. 17 R(12,15) = 1.093731 0.002720 0.000107 1.093838
  4813. 18 R(16,17) = 1.653286 0.199211 0.001857 1.655143
  4814. 19 R(16,18) = 1.344703 0.026995 0.000245 1.344948
  4815. 20 R(16,19) = 1.345798 0.047735 0.000426 1.346224
  4816. 21 R(18,22) = 1.009704 -0.056200 -0.000327 1.009376
  4817. 22 R(18,23) = 1.020469 -0.027555 -0.000301 1.020168
  4818. 23 R(19,20) = 1.009119 -0.053439 -0.000324 1.008795
  4819. 24 R(19,21) = 1.016507 -0.041198 -0.000227 1.016280
  4820. 25 B(1,2,3) = 123.531147 -0.000545 -0.091632 123.439515
  4821. 26 B(1,2,8) = 121.028583 0.000273 0.041675 121.070258
  4822. 27 B(1,6,5) = 123.552921 -0.000566 -0.081214 123.471707
  4823. 28 B(1,6,9) = 121.034229 0.000281 0.038389 121.072618
  4824. 29 B(2,1,6) = 115.803987 0.000021 0.052263 115.856250
  4825. 30 B(2,1,7) = 122.061296 -0.000003 -0.026822 122.034474
  4826. 31 B(2,3,4) = 115.791377 0.000255 0.020504 115.811882
  4827. 32 B(3,2,8) = 115.440270 0.000272 0.049956 115.490227
  4828. 33 B(3,4,5) = 125.454573 0.000660 0.091847 125.546421
  4829. 34 B(3,4,10) = 116.578677 -0.000255 -0.047901 116.530776
  4830. 35 B(4,5,6) = 115.865994 0.000175 0.008230 115.874224
  4831. 36 B(4,10,11) = 121.029788 -0.000494 -0.129368 120.900420
  4832. 37 B(4,10,12) = 118.641569 0.000301 0.075905 118.717475
  4833. 38 B(5,4,10) = 117.966749 -0.000405 -0.043947 117.922802
  4834. 39 B(5,6,9) = 115.412850 0.000286 0.042825 115.455675
  4835. 40 B(6,1,7) = 122.134717 -0.000018 -0.025442 122.109276
  4836. 41 B(10,11,23) = 160.594107 0.000400 0.023222 160.617328
  4837. 42 B(10,12,13) = 113.391297 -0.000259 -0.049117 113.342180
  4838. 43 B(10,12,14) = 108.781965 -0.000123 -0.044127 108.737838
  4839. 44 B(10,12,15) = 108.781833 -0.000123 -0.043695 108.738137
  4840. 45 B(11,10,12) = 120.328642 0.000193 0.053462 120.382104
  4841. 46 L(11,23,18) = 175.838396 0.000296 0.005711 175.844107
  4842. 47 l(11,23,18) = 180.000000 0.000001 0.000000 180.000000
  4843. 48 B(13,12,14) = 108.068605 0.000310 0.112694 108.181299
  4844. 49 B(13,12,15) = 108.068014 0.000310 0.108031 108.176045
  4845. 50 B(14,12,15) = 109.709431 -0.000114 -0.086001 109.623430
  4846. 51 B(16,18,22) = 120.300056 -0.000589 -0.145049 120.155007
  4847. 52 B(16,18,23) = 121.932269 0.000180 0.015941 121.948210
  4848. 53 B(16,19,20) = 119.631850 -0.000516 -0.150493 119.481357
  4849. 54 B(16,19,21) = 121.625474 0.000218 0.076963 121.702436
  4850. 55 B(17,16,18) = 122.839832 0.000094 0.015391 122.855223
  4851. 56 B(17,16,19) = 122.472250 0.000014 0.001078 122.473329
  4852. 57 B(18,16,19) = 114.687918 -0.000108 -0.016469 114.671449
  4853. 58 B(20,19,21) = 118.742676 0.000298 0.073530 118.816207
  4854. 59 B(22,18,23) = 117.767675 0.000409 0.129108 117.896783
  4855. 60 D(1,2,3,4) = 0.001203 -0.000000 0.004424 0.005627
  4856. 61 D(1,6,5,4) = 0.000000 0.000000 0.000000 0.000000
  4857. 62 D(2,1,6,5) = 0.000000 0.000000 -0.004116 -0.004116
  4858. 63 D(2,1,6,9) = -180.000000 -0.000000 0.000000 -180.000000
  4859. 64 D(2,3,4,5) = -0.002029 0.000000 -0.007993 -0.010022
  4860. 65 D(2,3,4,10) = -180.000000 -0.000000 0.003857 -179.996143
  4861. 66 D(3,2,1,6) = 0.000000 -0.000000 0.000879 0.000879
  4862. 67 D(3,2,1,7) = -180.000000 -0.000000 0.002644 -179.997356
  4863. 68 D(3,4,5,6) = 0.001441 -0.000000 0.005667 0.007108
  4864. 69 D(3,4,10,11) = -0.004239 0.000000 -0.016513 -0.020752
  4865. 70 D(3,4,10,12) = 179.998146 0.000000 -0.006849 179.991297
  4866. 71 D(4,3,2,8) = -179.998938 -0.000000 0.003704 -179.995234
  4867. 72 D(4,5,6,9) = 180.000000 0.000000 -0.004067 179.995933
  4868. 73 D(4,10,11,23) = 0.001572 0.000000 0.006643 0.008215
  4869. 74 D(4,10,12,13) = 0.000000 0.000000 -0.001987 -0.001987
  4870. 75 D(4,10,12,14) = -120.267711 -0.000032 -0.081921 -120.349632
  4871. 76 D(4,10,12,15) = 120.266433 0.000032 0.072780 120.339213
  4872. 77 D(5,4,10,11) = 179.998325 0.000000 -0.006296 179.992028
  4873. 78 D(5,4,10,12) = 0.000000 -0.000000 0.004077 0.004077
  4874. 79 D(5,6,1,7) = 179.998935 0.000000 -0.004817 179.994118
  4875. 80 D(6,1,2,8) = -180.000000 -0.000000 0.001786 -179.998214
  4876. 81 D(6,5,4,10) = 179.998626 0.000000 -0.005572 179.993055
  4877. 82 D(7,1,2,8) = 0.000000 -0.000000 0.003551 0.003551
  4878. 83 D(7,1,6,9) = 0.000000 -0.000000 -0.001128 -0.001128
  4879. 84 D(11,10,12,13) = -179.997851 -0.000000 0.007848 -179.990003
  4880. 85 D(11,10,12,14) = 59.734657 -0.000032 -0.072305 59.662352
  4881. 86 D(11,10,12,15) = -59.731199 0.000032 0.082397 -59.648802
  4882. 87 D(12,10,11,23) = 179.999147 0.000000 -0.003180 179.995966
  4883. 88 D(17,16,18,22) = -0.001336 0.000000 -0.005277 -0.006614
  4884. 89 D(17,16,18,23) = 180.000000 -0.000000 0.000000 180.000000
  4885. 90 D(17,16,19,20) = -0.001553 0.000000 -0.006190 -0.007743
  4886. 91 D(17,16,19,21) = 179.998450 0.000000 -0.006053 179.992397
  4887. 92 D(18,16,19,20) = 179.998710 0.000000 -0.004982 179.993728
  4888. 93 D(18,16,19,21) = -0.001287 0.000000 -0.004846 -0.006132
  4889. 94 D(19,16,18,22) = 179.998399 0.000000 -0.006490 179.991910
  4890. 95 D(19,16,18,23) = 0.000000 -0.000000 -0.001231 -0.001231
  4891. 96 D(10,11,18,16) = -0.001625 -0.000000 -0.005401 -0.007026
  4892. 97 D(10,11,18,22) = -179.998546 0.000000 0.005552 -179.992994
  4893. 98 R(3,19) = 3.032671 0.024306 0.002080 3.034751
  4894. ---------------------------------------------------------------------------
  4895. Successfully symmetrized geometry.
  4896. Writing optimization data to binary file.
  4897. Structure for next step:
  4898. Cartesian Geometry (in Angstrom)
  4899. C -2.9206339019 -2.3217237357 0.0067048498
  4900. C -2.3457057710 -1.0709565460 0.0060227878
  4901. N -1.0160103561 -0.8662212888 0.0027651152
  4902. C -0.2497029297 -1.9785049236 -0.0000007069
  4903. N -0.7076737138 -3.2444251184 0.0004496550
  4904. C -2.0456988829 -3.3847196713 0.0038316760
  4905. H -3.9937747631 -2.4601126799 0.0093084368
  4906. H -2.9574709979 -0.1722309878 0.0081569611
  4907. H -2.4080359661 -4.4096320974 0.0041047600
  4908. C 1.2335896048 -1.7691366869 -0.0035581967
  4909. O 1.7123700888 -0.6338338098 -0.0042776103
  4910. C 2.1357442962 -2.9771980423 -0.0065363704
  4911. H 1.5918247997 -3.9228709851 -0.0057270490
  4912. H 2.7676249922 -2.9461079792 0.8858908069
  4913. H 2.7630063456 -2.9451220903 -0.9020776652
  4914. C 0.6596078393 2.8701946378 -0.0005399684
  4915. S 0.6139895253 4.5247084506 0.0000128614
  4916. N 1.8091016431 2.1719535181 -0.0034355726
  4917. N -0.4557669922 2.1163686840 0.0018528584
  4918. H -1.3588368772 2.5659535470 0.0041950284
  4919. H -0.4140915267 1.1009435590 0.0013669969
  4920. H 2.6955744275 2.6546569116 -0.0054944747
  4921. H 1.8210727548 1.1518561773 -0.0037420796
  4922. --------------------------
  4923. OPTKING Finished Execution
  4924. --------------------------
  4925.  
  4926. Structure for next step:
  4927. Molecular point group: c1
  4928. Full point group: C1
  4929.  
  4930. Geometry (in Angstrom), charge = 0, multiplicity = 1:
  4931.  
  4932. C -2.920386309366 -2.321590257132 0.006594355968
  4933. C -2.345458178549 -1.070823067394 0.005912294008
  4934. N -1.015762763634 -0.866087810165 0.002654621405
  4935. C -0.249455337232 -1.978371445015 -0.000111200697
  4936. N -0.707426121257 -3.244291639758 0.000339161251
  4937. C -2.045451290447 -3.384586192731 0.003721182198
  4938. H -3.993527170626 -2.459979201280 0.009197943059
  4939. H -2.957223405444 -0.172097509163 0.008046467277
  4940. H -2.407788373632 -4.409498618779 0.003994266240
  4941. C 1.233837197265 -1.769003208337 -0.003668690492
  4942. O 1.712617681281 -0.633700331232 -0.004388104118
  4943. C 2.135991888742 -2.977064563654 -0.006646864161
  4944. H 1.592072392158 -3.922737506450 -0.005837542753
  4945. H 2.767872584727 -2.945974500550 0.885780313112
  4946. H 2.763253938045 -2.944988611655 -0.902188158973
  4947. C 0.659855431841 2.870328116415 -0.000650462151
  4948. S 0.614237117762 4.524841929174 -0.000097632397
  4949. N 1.809349235557 2.172086996724 -0.003546066406
  4950. N -0.455519399681 2.116502162584 0.001742364590
  4951. H -1.358589284678 2.566087025603 0.004084534590
  4952. H -0.413843934197 1.101077037634 0.001256503131
  4953. H 2.695822020034 2.654790390188 -0.005604968507
  4954. H 1.821320347263 1.151989655867 -0.003852573377
  4955.  
  4956. gradient() will perform analytic gradient computation.
  4957.  
  4958. *** tstart() called on michal-Lenovo-G780
  4959. *** at Wed Jan 18 23:31:32 2017
  4960.  
  4961.  
  4962. ---------------------------------------------------------
  4963. SCF
  4964. by Justin Turney, Rob Parrish, and Andy Simmonett
  4965. RKS Reference
  4966. 8 Threads, 11000 MiB Core
  4967. ---------------------------------------------------------
  4968.  
  4969. ==> Geometry <==
  4970.  
  4971. Molecular point group: c1
  4972. Full point group: C1
  4973.  
  4974. Geometry (in Angstrom), charge = 0, multiplicity = 1:
  4975.  
  4976. Center X Y Z Mass
  4977. ------------ ----------------- ----------------- ----------------- -----------------
  4978. C -2.920386309366 -2.321590257132 0.006594355968 12.000000000000
  4979. C -2.345458178549 -1.070823067394 0.005912294008 12.000000000000
  4980. N -1.015762763634 -0.866087810165 0.002654621405 14.003074004780
  4981. C -0.249455337232 -1.978371445015 -0.000111200697 12.000000000000
  4982. N -0.707426121257 -3.244291639758 0.000339161251 14.003074004780
  4983. C -2.045451290447 -3.384586192731 0.003721182198 12.000000000000
  4984. H -3.993527170626 -2.459979201280 0.009197943059 1.007825032070
  4985. H -2.957223405444 -0.172097509163 0.008046467277 1.007825032070
  4986. H -2.407788373632 -4.409498618779 0.003994266240 1.007825032070
  4987. C 1.233837197265 -1.769003208337 -0.003668690492 12.000000000000
  4988. O 1.712617681281 -0.633700331232 -0.004388104118 15.994914619560
  4989. C 2.135991888742 -2.977064563654 -0.006646864161 12.000000000000
  4990. H 1.592072392158 -3.922737506450 -0.005837542753 1.007825032070
  4991. H 2.767872584727 -2.945974500550 0.885780313112 1.007825032070
  4992. H 2.763253938045 -2.944988611655 -0.902188158973 1.007825032070
  4993. C 0.659855431841 2.870328116415 -0.000650462151 12.000000000000
  4994. S 0.614237117762 4.524841929174 -0.000097632397 31.972070999000
  4995. N 1.809349235557 2.172086996724 -0.003546066406 14.003074004780
  4996. N -0.455519399681 2.116502162584 0.001742364590 14.003074004780
  4997. H -1.358589284678 2.566087025603 0.004084534590 1.007825032070
  4998. H -0.413843934197 1.101077037634 0.001256503131 1.007825032070
  4999. H 2.695822020034 2.654790390188 -0.005604968507 1.007825032070
  5000. H 1.821320347263 1.151989655867 -0.003852573377 1.007825032070
  5001.  
  5002. Running in c1 symmetry.
  5003.  
  5004. Rotational constants: A = 0.04031 B = 0.01053 C = 0.00836 [cm^-1]
  5005. Rotational constants: A = 1208.36695 B = 315.56600 C = 250.62046 [MHz]
  5006. Nuclear repulsion = 825.166845509267660
  5007.  
  5008. Charge = 0
  5009. Multiplicity = 1
  5010. Electrons = 104
  5011. Nalpha = 52
  5012. Nbeta = 52
  5013.  
  5014. ==> Algorithm <==
  5015.  
  5016. SCF Algorithm Type is DF.
  5017. DIIS enabled.
  5018. MOM disabled.
  5019. Fractional occupation disabled.
  5020. Guess Type is READ.
  5021. Energy threshold = 1.00e-08
  5022. Density threshold = 1.00e-08
  5023. Integral threshold = 0.00e+00
  5024.  
  5025. ==> Primary Basis <==
  5026.  
  5027. Basis Set: file /home/michal_a/psi4conda/envs/p4env/share/psi4/basis/aug-cc-pvdz.gbs
  5028. Number of shells: 169
  5029. Number of basis function: 393
  5030. Number of Cartesian functions: 419
  5031. Spherical Harmonics?: true
  5032. Max angular momentum: 2
  5033.  
  5034. ==> DFT Potential <==
  5035.  
  5036. => M05-2X Composite Functional <=
  5037.  
  5038. Heavily Parameterized Hybrid Meta-GGA XC Functional
  5039.  
  5040. Zhao et. al., J. Chem. Theory Comput., 2, 364, 2006
  5041.  
  5042. Points = 5000
  5043. Deriv = 1
  5044. GGA = TRUE
  5045. Meta = TRUE
  5046.  
  5047. X_LRC = FALSE
  5048. X_Hybrid = TRUE
  5049. X_Alpha = 5.600000E-01
  5050. X_Omega = 0.000000E+00
  5051. C_LRC = FALSE
  5052. C_Hybrid = FALSE
  5053. C_Alpha = 0.000000E+00
  5054. C_Omega = 0.000000E+00
  5055.  
  5056. => Exchange Functionals <=
  5057.  
  5058. 0.4400 M05_2X_X
  5059. 0.5600 HF
  5060.  
  5061. => Correlation Functionals <=
  5062.  
  5063. 1.0000 M05_2X_C
  5064.  
  5065. => Molecular Quadrature <=
  5066.  
  5067. Radial Scheme = TREUTLER
  5068. Pruning Scheme = FLAT
  5069. Nuclear Scheme = TREUTLER
  5070.  
  5071. BS radius alpha = 1
  5072. Pruning alpha = 1
  5073. Radial Points = 75
  5074. Spherical Points = 302
  5075. Total Points = 520950
  5076. Total Blocks = 443
  5077. Max Points = 4896
  5078. Max Functions = 380
  5079.  
  5080. Reading orbitals from file 180, no projection.
  5081.  
  5082. ==> Pre-Iterations <==
  5083.  
  5084. -------------------------------------------------------
  5085. Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
  5086. -------------------------------------------------------
  5087. A 393 393 0 0 0 0
  5088. -------------------------------------------------------
  5089. Total 393 393 52 52 52 0
  5090. -------------------------------------------------------
  5091.  
  5092. ==> Integral Setup <==
  5093.  
  5094. ==> DFJK: Density-Fitted J/K Matrices <==
  5095.  
  5096. J tasked: Yes
  5097. K tasked: Yes
  5098. wK tasked: No
  5099. OpenMP threads: 8
  5100. Integrals threads: 8
  5101. Memory (MB): 7867
  5102. Algorithm: Core
  5103. Integral Cache: NONE
  5104. Schwarz Cutoff: 1E-12
  5105. Fitting Condition: 1E-12
  5106.  
  5107. => Auxiliary Basis Set <=
  5108.  
  5109. Basis Set: file /home/michal_a/psi4conda/envs/p4env/share/psi4/basis/aug-cc-pvdz-jkfit.gbs
  5110. Number of shells: 496
  5111. Number of basis function: 1480
  5112. Number of Cartesian functions: 1712
  5113. Spherical Harmonics?: true
  5114. Max angular momentum: 3
  5115.  
  5116. Minimum eigenvalue in the overlap matrix is 4.3759438685E-06.
  5117. Using Symmetric Orthogonalization.
  5118.  
  5119. SCF Guess: Orbitals guess was supplied from a previous computation.
  5120.  
  5121. ==> Iterations <==
  5122.  
  5123. Total Energy Delta E RMS |[F,P]|
  5124.  
  5125. @DF-RKS iter 0: -965.21124921835712 -9.65211e+02 5.51869e-05
  5126. @DF-RKS iter 1: -965.21127893950654 -2.97211e-05 8.35520e-06
  5127. @DF-RKS iter 2: -965.21128034097126 -1.40146e-06 8.61674e-06 DIIS
  5128. @DF-RKS iter 3: -965.21128542293388 -5.08196e-06 1.67954e-06 DIIS
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