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  1. -----------------------------------------------------------------------
  2. Psi4: An Open-Source Ab Initio Electronic Structure Package
  3. Psi4 1.0.54 Driver
  4.  
  5. Git: Rev {master} 8d4cec3 dirty
  6.  
  7. J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein,
  8. F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke,
  9. M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl,
  10. W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill,
  11. and T. D. Crawford, WIREs Comput. Mol. Sci. 2, 556-565 (2012)
  12. (doi: 10.1002/wcms.93)
  13.  
  14. Additional Contributions by
  15. A. E. DePrince, U. Bozkaya, A. Yu. Sokolov, D. G. A. Smith, R. Di Remigio,
  16. R. M. Richard, J. F. Gonthier, H. R. McAlexander, M. Saitow, and
  17. B. P. Pritchard
  18. -----------------------------------------------------------------------
  19.  
  20.  
  21. Psi4 started on: Tue Jan 17 20:38:51 2017
  22.  
  23. Process ID: 3854
  24. PSI4DATADIR: /home/michal_a/psi4conda/share/psi4
  25. Memory level set to 256.000 MB
  26.  
  27. ==> Input File <==
  28.  
  29. --------------------------------------------------------------------------
  30. memory 11 gb
  31. set basis aug-cc-pVTZ
  32. molecule {
  33. 0 1
  34. C -1.40792 0.75490 -0.08611
  35. C -1.59495 -0.59782 -0.25184
  36. C -0.45094 -1.36075 -0.29164
  37. N 0.78906 -0.84953 -0.17775
  38. C 0.86152 0.48948 -0.01946
  39. N -0.19651 1.32995 0.03182
  40. C 2.21923 1.11531 0.11745
  41. O 2.35675 2.32524 0.29397
  42. C 3.40001 0.20540 0.02683
  43. C 4.63955 0.70160 0.16480
  44. H 3.22065 -0.84519 -0.16690
  45. H -2.25392 1.43589 -0.04194
  46. H -2.58044 -1.03400 -0.34485
  47. H -0.50111 -2.43893 -0.41983
  48. C 5.86427 -0.10571 0.07481
  49. H 4.78860 1.76734 0.33177
  50. C 7.01741 0.47841 -0.46622
  51. C 8.21130 -0.24282 -0.54732
  52. C 8.26792 -1.55273 -0.07732
  53. C 7.13343 -2.13960 0.47878
  54. C 5.93893 -1.41838 0.55979
  55. H 5.07534 -1.89310 1.01834
  56. H 6.99517 1.50083 -0.83777
  57. H 9.09644 0.22049 -0.97551
  58. H 9.19714 -2.11323 -0.13828
  59. H 7.17887 -3.15770 0.85676
  60. --
  61. 0 1
  62. C 0.47213 5.40894 0.08302
  63. S -0.01143 6.98661 -0.01171
  64. N -0.39345 4.38128 0.00533
  65. N 1.75782 5.04920 0.24333
  66. H 2.47954 5.75187 0.31334
  67. H 2.03868 4.06941 0.29460
  68. H -1.37838 4.56533 -0.11522
  69. H -0.08273 3.41550 0.06747
  70. }
  71. optimize('MP2')
  72. set optking {
  73. frag_mode multi
  74. frag_ref_atoms = [
  75. [[2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26], [8], [6]],
  76. [[27,28,29,30,31,32,33,34], [32], [34]]
  77. ]
  78. }
  79. --------------------------------------------------------------------------
  80. /home/michal_a/psi4conda/lib/python2.7/site-packages/v2rdm_casscf/v2rdm_casscf.so loaded.
  81.  
  82. Memory set to 11.000 GiB by Python script.
  83. gradient() will perform analytic gradient computation.
  84. SCF Algorithm Type (re)set to DF.
  85.  
  86. *** tstart() called on michal-Lenovo-G780
  87. *** at Tue Jan 17 20:38:54 2017
  88.  
  89.  
  90. ---------------------------------------------------------
  91. SCF
  92. by Justin Turney, Rob Parrish, and Andy Simmonett
  93. RHF Reference
  94. 8 Threads, 11000 MiB Core
  95. ---------------------------------------------------------
  96.  
  97. ==> Geometry <==
  98.  
  99. Molecular point group: c1
  100. Full point group: C1
  101.  
  102. Geometry (in Angstrom), charge = 0, multiplicity = 1:
  103.  
  104. Center X Y Z Mass
  105. ------------ ----------------- ----------------- ----------------- -----------------
  106. C -3.907872947786 -0.753438259450 -0.095875328342 12.000000000000
  107. C -4.094902947786 -2.106158259450 -0.261605328342 12.000000000000
  108. C -2.950892947786 -2.869088259450 -0.301405328342 12.000000000000
  109. N -1.710892947786 -2.357868259450 -0.187515328342 14.003074004780
  110. C -1.638432947786 -1.018858259450 -0.029225328342 12.000000000000
  111. N -2.696462947786 -0.178388259450 0.022054671658 14.003074004780
  112. C -0.280722947786 -0.393028259450 0.107684671658 12.000000000000
  113. O -0.143202947786 0.816901740550 0.284204671658 15.994914619560
  114. C 0.900057052214 -1.302938259450 0.017064671658 12.000000000000
  115. C 2.139597052214 -0.806738259450 0.155034671658 12.000000000000
  116. H 0.720697052214 -2.353528259450 -0.176665328342 1.007825032070
  117. H -4.753872947786 -0.072448259450 -0.051705328342 1.007825032070
  118. H -5.080392947786 -2.542338259450 -0.354615328342 1.007825032070
  119. H -3.001062947786 -3.947268259450 -0.429595328342 1.007825032070
  120. C 3.364317052214 -1.614048259450 0.065044671658 12.000000000000
  121. H 2.288647052214 0.259001740550 0.322004671658 1.007825032070
  122. C 4.517457052214 -1.029928259450 -0.475985328342 12.000000000000
  123. C 5.711347052214 -1.751158259450 -0.557085328342 12.000000000000
  124. C 5.767967052214 -3.061068259450 -0.087085328342 12.000000000000
  125. C 4.633477052214 -3.647938259450 0.469014671658 12.000000000000
  126. C 3.438977052214 -2.926718259450 0.550024671658 12.000000000000
  127. H 2.575387052214 -3.401438259450 1.008574671658 1.007825032070
  128. H 4.495217052214 -0.007508259450 -0.847535328342 1.007825032070
  129. H 6.596487052214 -1.287848259450 -0.985275328342 1.007825032070
  130. H 6.697187052214 -3.621568259450 -0.148045328342 1.007825032070
  131. H 4.678917052214 -4.666038259450 0.846994671658 1.007825032070
  132. C -2.027822947786 3.900601740550 0.073254671658 12.000000000000
  133. S -2.511382947786 5.478271740550 -0.021475328342 31.972070999000
  134. N -2.893402947786 2.872941740550 -0.004435328342 14.003074004780
  135. N -0.742132947786 3.540861740550 0.233564671658 14.003074004780
  136. H -0.020412947786 4.243531740550 0.303574671658 1.007825032070
  137. H -0.461272947786 2.561071740550 0.284834671658 1.007825032070
  138. H -3.878332947786 3.056991740550 -0.124985328342 1.007825032070
  139. H -2.582682947786 1.907161740550 0.057704671658 1.007825032070
  140.  
  141. Running in c1 symmetry.
  142.  
  143. Rotational constants: A = 0.01250 B = 0.00433 C = 0.00325 [cm^-1]
  144. Rotational constants: A = 374.81611 B = 129.92982 C = 97.29105 [MHz]
  145. Nuclear repulsion = 1445.304349254650788
  146.  
  147. Charge = 0
  148. Multiplicity = 1
  149. Electrons = 150
  150. Nalpha = 75
  151. Nbeta = 75
  152.  
  153. ==> Algorithm <==
  154.  
  155. SCF Algorithm Type is DF.
  156. DIIS enabled.
  157. MOM disabled.
  158. Fractional occupation disabled.
  159. Guess Type is SAD.
  160. Energy threshold = 1.00e-10
  161. Density threshold = 1.00e-10
  162. Integral threshold = 0.00e+00
  163.  
  164. ==> Primary Basis <==
  165.  
  166. Basis Set: AUG-CC-PVTZ
  167. Number of shells: 408
  168. Number of basis function: 1246
  169. Number of Cartesian functions: 1454
  170. Spherical Harmonics?: true
  171. Max angular momentum: 3
  172.  
  173. ==> Pre-Iterations <==
  174.  
  175. -------------------------------------------------------
  176. Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
  177. -------------------------------------------------------
  178. A 1246 1246 0 0 0 0
  179. -------------------------------------------------------
  180. Total 1246 1246 75 75 75 0
  181. -------------------------------------------------------
  182.  
  183. ==> Integral Setup <==
  184.  
  185. ==> DFJK: Density-Fitted J/K Matrices <==
  186.  
  187. J tasked: Yes
  188. K tasked: Yes
  189. wK tasked: No
  190. OpenMP threads: 8
  191. Integrals threads: 8
  192. Memory (MB): 7867
  193. Algorithm: Disk
  194. Integral Cache: NONE
  195. Schwarz Cutoff: 1E-12
  196. Fitting Condition: 1E-12
  197.  
  198. => Auxiliary Basis Set <=
  199.  
  200. Basis Set:
  201. Number of shells: 808
  202. Number of basis function: 2766
  203. Number of Cartesian functions: 3439
  204. Spherical Harmonics?: true
  205. Max angular momentum: 4
  206.  
  207. Minimum eigenvalue in the overlap matrix is 3.9778421082E-07.
  208. Using Symmetric Orthogonalization.
  209. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
  210.  
  211. ==> Iterations <==
  212.  
  213. Total Energy Delta E RMS |[F,P]|
  214.  
  215. @DF-RHF iter 0: -1235.51231859312020 -1.23551e+03 6.60737e-03
  216. @DF-RHF iter 1: -1228.23964223735084 7.27268e+00 7.22007e-04
  217. @DF-RHF iter 2: -1228.68564421147630 -4.46002e-01 3.61432e-04 DIIS
  218. @DF-RHF iter 3: -1228.78333437778520 -9.76902e-02 1.48309e-04 DIIS
  219. @DF-RHF iter 4: -1228.80374937366969 -2.04150e-02 3.94465e-05 DIIS
  220. @DF-RHF iter 5: -1228.80553568280220 -1.78631e-03 1.54926e-05 DIIS
  221. @DF-RHF iter 6: -1228.80592579294853 -3.90110e-04 6.48733e-06 DIIS
  222. @DF-RHF iter 7: -1228.80603246448163 -1.06672e-04 2.74568e-06 DIIS
  223. @DF-RHF iter 8: -1228.80605418772029 -2.17232e-05 1.04037e-06 DIIS
  224. @DF-RHF iter 9: -1228.80605769088424 -3.50316e-06 5.80368e-07 DIIS
  225. @DF-RHF iter 10: -1228.80605865770713 -9.66823e-07 2.23994e-07 DIIS
  226. @DF-RHF iter 11: -1228.80605883570252 -1.77995e-07 9.44594e-08 DIIS
  227. @DF-RHF iter 12: -1228.80605886410785 -2.84053e-08 3.84113e-08 DIIS
  228. @DF-RHF iter 13: -1228.80605886944113 -5.33328e-09 1.72257e-08 DIIS
  229. @DF-RHF iter 14: -1228.80605887038291 -9.41782e-10 6.97705e-09 DIIS
  230. @DF-RHF iter 15: -1228.80605887056527 -1.82354e-10 2.74158e-09 DIIS
  231. @DF-RHF iter 16: -1228.80605887058800 -2.27374e-11 1.16994e-09 DIIS
  232. @DF-RHF iter 17: -1228.80605887059846 -1.04592e-11 4.73950e-10 DIIS
  233. @DF-RHF iter 18: -1228.80605887060074 -2.27374e-12 2.58320e-10 DIIS
  234. @DF-RHF iter 19: -1228.80605887059710 3.63798e-12 1.27564e-10 DIIS
  235. @DF-RHF iter 20: -1228.80605887059801 -9.09495e-13 5.76804e-11 DIIS
  236.  
  237. ==> Post-Iterations <==
  238.  
  239. Orbital Energies (a.u.)
  240. -----------------------
  241.  
  242. Doubly Occupied:
  243.  
  244. 1A -91.848636 2A -20.578819 3A -15.620572
  245. 4A -15.619207 5A -15.558642 6A -15.553552
  246. 7A -11.376149 8A -11.363454 9A -11.337769
  247. 10A -11.335623 11A -11.335500 12A -11.286027
  248. 13A -11.285099 14A -11.267815 15A -11.259782
  249. 16A -11.259347 17A -11.256728 18A -11.255300
  250. 19A -11.255034 20A -11.254640 21A -8.853151
  251. 22A -6.534984 23A -6.532851 24A -6.532347
  252. 25A -1.417540 26A -1.347045 27A -1.268957
  253. 28A -1.230603 29A -1.180404 30A -1.149725
  254. 31A -1.127543 32A -1.104779 33A -1.035751
  255. 34A -1.030773 35A -0.970206 36A -0.943156
  256. 37A -0.934897 38A -0.890414 39A -0.849966
  257. 40A -0.831237 41A -0.790708 42A -0.782610
  258. 43A -0.755574 44A -0.743673 45A -0.722068
  259. 46A -0.712287 47A -0.697506 48A -0.692190
  260. 49A -0.660326 50A -0.658642 51A -0.643593
  261. 52A -0.632525 53A -0.627537 54A -0.624936
  262. 55A -0.617753 56A -0.605924 57A -0.604546
  263. 58A -0.569055 59A -0.564194 60A -0.542250
  264. 61A -0.532163 62A -0.527322 63A -0.518057
  265. 64A -0.512460 65A -0.479586 66A -0.461338
  266. 67A -0.457418 68A -0.450416 69A -0.423142
  267. 70A -0.415774 71A -0.391084 72A -0.356044
  268. 73A -0.336395 74A -0.289627 75A -0.287952
  269.  
  270. Virtual:
  271.  
  272. 76A 0.005301 77A 0.011246 78A 0.019657
  273. 79A 0.024599 80A 0.030034 81A 0.033295
  274. 82A 0.038671 83A 0.042520 84A 0.046110
  275. 85A 0.046973 86A 0.050885 87A 0.058236
  276. 88A 0.063020 89A 0.063541 90A 0.068406
  277. 91A 0.072782 92A 0.073905 93A 0.082689
  278. 94A 0.086570 95A 0.087859 96A 0.090181
  279. 97A 0.092048 98A 0.093734 99A 0.096618
  280. 100A 0.100782 101A 0.101839 102A 0.104652
  281. 103A 0.107455 104A 0.110114 105A 0.112237
  282. 106A 0.114166 107A 0.116395 108A 0.118661
  283. 109A 0.120876 110A 0.124859 111A 0.126301
  284. 112A 0.129089 113A 0.131301 114A 0.132650
  285. 115A 0.136210 116A 0.137514 117A 0.139550
  286. 118A 0.141047 119A 0.144347 120A 0.145830
  287. 121A 0.149293 122A 0.152611 123A 0.157579
  288. 124A 0.160728 125A 0.162686 126A 0.166483
  289. 127A 0.170243 128A 0.171468 129A 0.173859
  290. 130A 0.178192 131A 0.178670 132A 0.181674
  291. 133A 0.184166 134A 0.187400 135A 0.189917
  292. 136A 0.193430 137A 0.196080 138A 0.205850
  293. 139A 0.207112 140A 0.207981 141A 0.212969
  294. 142A 0.214832 143A 0.221117 144A 0.224533
  295. 145A 0.225392 146A 0.227056 147A 0.229092
  296. 148A 0.231679 149A 0.237733 150A 0.238727
  297. 151A 0.243590 152A 0.245585 153A 0.246091
  298. 154A 0.251202 155A 0.253696 156A 0.256786
  299. 157A 0.258479 158A 0.261156 159A 0.263724
  300. 160A 0.266187 161A 0.267304 162A 0.271120
  301. 163A 0.272973 164A 0.277409 165A 0.282551
  302. 166A 0.284328 167A 0.289305 168A 0.290892
  303. 169A 0.292675 170A 0.295043 171A 0.297468
  304. 172A 0.299784 173A 0.303381 174A 0.304014
  305. 175A 0.307292 176A 0.310691 177A 0.311966
  306. 178A 0.313887 179A 0.318001 180A 0.319564
  307. 181A 0.320805 182A 0.323180 183A 0.328107
  308. 184A 0.328771 185A 0.333374 186A 0.337487
  309. 187A 0.338496 188A 0.342315 189A 0.345043
  310. 190A 0.349694 191A 0.351223 192A 0.353602
  311. 193A 0.359367 194A 0.361355 195A 0.365973
  312. 196A 0.368844 197A 0.370061 198A 0.373503
  313. 199A 0.374578 200A 0.378515 201A 0.381083
  314. 202A 0.384754 203A 0.386297 204A 0.389148
  315. 205A 0.394205 206A 0.395717 207A 0.397477
  316. 208A 0.400350 209A 0.403883 210A 0.406336
  317. 211A 0.409894 212A 0.411703 213A 0.415817
  318. 214A 0.419261 215A 0.421760 216A 0.424823
  319. 217A 0.427779 218A 0.429984 219A 0.432559
  320. 220A 0.436077 221A 0.438060 222A 0.440063
  321. 223A 0.442279 224A 0.443585 225A 0.446569
  322. 226A 0.447494 227A 0.450404 228A 0.453166
  323. 229A 0.456187 230A 0.456951 231A 0.458014
  324. 232A 0.461157 233A 0.462945 234A 0.466580
  325. 235A 0.468119 236A 0.469353 237A 0.472731
  326. 238A 0.473449 239A 0.478766 240A 0.481672
  327. 241A 0.483596 242A 0.486285 243A 0.488175
  328. 244A 0.490913 245A 0.494732 246A 0.498145
  329. 247A 0.500735 248A 0.501634 249A 0.501852
  330. 250A 0.506637 251A 0.507702 252A 0.509040
  331. 253A 0.512591 254A 0.516423 255A 0.518380
  332. 256A 0.521339 257A 0.523706 258A 0.525216
  333. 259A 0.525984 260A 0.526545 261A 0.531279
  334. 262A 0.532729 263A 0.536341 264A 0.538049
  335. 265A 0.544991 266A 0.547098 267A 0.549245
  336. 268A 0.553653 269A 0.555989 270A 0.558649
  337. 271A 0.562366 272A 0.563860 273A 0.567265
  338. 274A 0.570597 275A 0.573154 276A 0.576005
  339. 277A 0.578411 278A 0.584516 279A 0.586909
  340. 280A 0.588898 281A 0.590313 282A 0.595424
  341. 283A 0.599234 284A 0.603911 285A 0.606670
  342. 286A 0.608741 287A 0.611689 288A 0.613424
  343. 289A 0.615364 290A 0.622583 291A 0.629036
  344. 292A 0.635985 293A 0.639005 294A 0.641072
  345. 295A 0.642606 296A 0.649151 297A 0.653070
  346. 298A 0.659831 299A 0.663216 300A 0.666609
  347. 301A 0.667932 302A 0.674509 303A 0.674781
  348. 304A 0.679609 305A 0.680792 306A 0.684376
  349. 307A 0.689115 308A 0.693888 309A 0.698757
  350. 310A 0.701713 311A 0.704965 312A 0.706978
  351. 313A 0.710162 314A 0.714172 315A 0.717440
  352. 316A 0.718664 317A 0.724822 318A 0.729593
  353. 319A 0.730660 320A 0.736214 321A 0.736520
  354. 322A 0.740913 323A 0.742283 324A 0.750900
  355. 325A 0.757817 326A 0.760202 327A 0.761945
  356. 328A 0.763752 329A 0.767268 330A 0.769952
  357. 331A 0.771358 332A 0.773289 333A 0.778212
  358. 334A 0.784467 335A 0.784993 336A 0.789712
  359. 337A 0.790370 338A 0.795314 339A 0.800016
  360. 340A 0.806591 341A 0.814346 342A 0.815302
  361. 343A 0.820803 344A 0.824037 345A 0.825250
  362. 346A 0.830461 347A 0.841205 348A 0.841551
  363. 349A 0.845257 350A 0.848800 351A 0.852517
  364. 352A 0.853067 353A 0.858492 354A 0.859688
  365. 355A 0.861834 356A 0.866112 357A 0.868660
  366. 358A 0.871685 359A 0.874266 360A 0.874665
  367. 361A 0.877743 362A 0.884349 363A 0.885844
  368. 364A 0.888546 365A 0.891840 366A 0.893283
  369. 367A 0.897795 368A 0.900222 369A 0.902632
  370. 370A 0.906010 371A 0.910706 372A 0.914077
  371. 373A 0.919023 374A 0.922362 375A 0.923938
  372. 376A 0.924575 377A 0.927418 378A 0.931437
  373. 379A 0.936241 380A 0.937464 381A 0.941632
  374. 382A 0.943638 383A 0.944638 384A 0.945528
  375. 385A 0.950460 386A 0.952336 387A 0.958737
  376. 388A 0.960491 389A 0.965505 390A 0.967030
  377. 391A 0.970073 392A 0.976977 393A 0.978064
  378. 394A 0.979445 395A 0.984635 396A 0.985133
  379. 397A 0.990767 398A 0.991467 399A 0.996720
  380. 400A 0.999619 401A 1.004660 402A 1.010033
  381. 403A 1.013558 404A 1.015119 405A 1.016408
  382. 406A 1.019189 407A 1.020936 408A 1.023775
  383. 409A 1.027109 410A 1.031908 411A 1.033022
  384. 412A 1.037840 413A 1.039057 414A 1.040429
  385. 415A 1.043699 416A 1.048595 417A 1.051111
  386. 418A 1.054875 419A 1.059864 420A 1.061414
  387. 421A 1.064199 422A 1.069034 423A 1.072489
  388. 424A 1.074135 425A 1.076718 426A 1.078607
  389. 427A 1.082004 428A 1.084826 429A 1.087901
  390. 430A 1.090527 431A 1.094963 432A 1.099756
  391. 433A 1.100064 434A 1.103515 435A 1.108600
  392. 436A 1.109739 437A 1.114150 438A 1.119888
  393. 439A 1.121365 440A 1.125296 441A 1.127909
  394. 442A 1.133268 443A 1.137612 444A 1.140800
  395. 445A 1.141555 446A 1.144657 447A 1.145560
  396. 448A 1.147882 449A 1.151640 450A 1.156017
  397. 451A 1.159055 452A 1.160608 453A 1.164207
  398. 454A 1.172242 455A 1.173016 456A 1.175137
  399. 457A 1.176285 458A 1.176991 459A 1.182112
  400. 460A 1.186708 461A 1.187949 462A 1.191645
  401. 463A 1.193281 464A 1.195002 465A 1.197193
  402. 466A 1.201341 467A 1.204353 468A 1.208730
  403. 469A 1.213206 470A 1.216139 471A 1.217748
  404. 472A 1.225167 473A 1.227974 474A 1.231473
  405. 475A 1.234487 476A 1.237499 477A 1.239632
  406. 478A 1.240730 479A 1.245925 480A 1.252774
  407. 481A 1.258834 482A 1.262157 483A 1.267499
  408. 484A 1.273182 485A 1.273785 486A 1.275430
  409. 487A 1.276931 488A 1.282417 489A 1.289241
  410. 490A 1.291546 491A 1.295934 492A 1.297912
  411. 493A 1.302646 494A 1.306726 495A 1.314155
  412. 496A 1.319084 497A 1.322984 498A 1.326533
  413. 499A 1.331522 500A 1.335543 501A 1.341334
  414. 502A 1.345956 503A 1.350954 504A 1.356967
  415. 505A 1.360344 506A 1.364833 507A 1.367672
  416. 508A 1.371130 509A 1.376057 510A 1.377986
  417. 511A 1.381107 512A 1.389393 513A 1.390136
  418. 514A 1.397464 515A 1.401081 516A 1.406956
  419. 517A 1.414729 518A 1.418376 519A 1.420175
  420. 520A 1.422786 521A 1.425305 522A 1.430755
  421. 523A 1.435169 524A 1.436210 525A 1.440573
  422. 526A 1.441849 527A 1.449632 528A 1.458161
  423. 529A 1.460902 530A 1.466023 531A 1.470894
  424. 532A 1.474453 533A 1.480928 534A 1.486162
  425. 535A 1.488465 536A 1.489910 537A 1.492858
  426. 538A 1.498679 539A 1.500771 540A 1.502873
  427. 541A 1.510883 542A 1.512870 543A 1.518062
  428. 544A 1.520435 545A 1.526521 546A 1.529185
  429. 547A 1.535221 548A 1.540571 549A 1.543500
  430. 550A 1.548483 551A 1.550254 552A 1.560029
  431. 553A 1.565571 554A 1.570089 555A 1.575887
  432. 556A 1.579528 557A 1.583618 558A 1.586844
  433. 559A 1.589682 560A 1.598032 561A 1.600847
  434. 562A 1.608319 563A 1.617189 564A 1.618782
  435. 565A 1.621775 566A 1.635498 567A 1.638321
  436. 568A 1.644319 569A 1.648557 570A 1.650365
  437. 571A 1.654544 572A 1.660509 573A 1.668245
  438. 574A 1.672458 575A 1.678461 576A 1.680223
  439. 577A 1.688114 578A 1.691578 579A 1.701529
  440. 580A 1.701954 581A 1.704111 582A 1.708013
  441. 583A 1.715025 584A 1.718127 585A 1.722187
  442. 586A 1.726383 587A 1.732864 588A 1.742597
  443. 589A 1.752510 590A 1.754552 591A 1.759385
  444. 592A 1.762135 593A 1.764664 594A 1.773857
  445. 595A 1.775792 596A 1.779226 597A 1.787324
  446. 598A 1.788863 599A 1.800585 600A 1.808597
  447. 601A 1.812357 602A 1.820900 603A 1.823514
  448. 604A 1.824042 605A 1.833096 606A 1.834061
  449. 607A 1.840936 608A 1.844533 609A 1.855155
  450. 610A 1.858657 611A 1.859600 612A 1.865818
  451. 613A 1.874542 614A 1.877376 615A 1.884446
  452. 616A 1.890447 617A 1.893968 618A 1.899646
  453. 619A 1.906864 620A 1.910539 621A 1.913371
  454. 622A 1.916560 623A 1.920355 624A 1.928600
  455. 625A 1.928801 626A 1.942296 627A 1.943863
  456. 628A 1.945345 629A 1.948299 630A 1.952537
  457. 631A 1.959133 632A 1.967438 633A 1.971318
  458. 634A 1.979795 635A 1.989288 636A 1.990152
  459. 637A 1.995372 638A 2.001322 639A 2.002204
  460. 640A 2.012202 641A 2.013034 642A 2.017770
  461. 643A 2.022959 644A 2.024471 645A 2.028371
  462. 646A 2.031159 647A 2.035737 648A 2.044357
  463. 649A 2.056755 650A 2.058973 651A 2.066834
  464. 652A 2.069343 653A 2.076953 654A 2.083321
  465. 655A 2.088141 656A 2.093551 657A 2.097231
  466. 658A 2.103725 659A 2.105160 660A 2.107918
  467. 661A 2.116745 662A 2.119697 663A 2.127512
  468. 664A 2.130833 665A 2.133010 666A 2.141146
  469. 667A 2.145686 668A 2.151345 669A 2.152596
  470. 670A 2.169803 671A 2.173276 672A 2.176345
  471. 673A 2.183576 674A 2.192897 675A 2.196249
  472. 676A 2.200673 677A 2.204550 678A 2.208526
  473. 679A 2.210582 680A 2.216023 681A 2.221135
  474. 682A 2.229213 683A 2.236382 684A 2.240932
  475. 685A 2.242307 686A 2.250964 687A 2.253940
  476. 688A 2.264692 689A 2.269490 690A 2.273794
  477. 691A 2.279431 692A 2.282415 693A 2.288618
  478. 694A 2.291888 695A 2.297616 696A 2.305715
  479. 697A 2.313597 698A 2.319168 699A 2.323414
  480. 700A 2.331468 701A 2.335911 702A 2.337543
  481. 703A 2.341191 704A 2.347315 705A 2.350125
  482. 706A 2.358892 707A 2.360532 708A 2.366386
  483. 709A 2.377785 710A 2.381080 711A 2.384854
  484. 712A 2.391199 713A 2.399434 714A 2.406868
  485. 715A 2.412535 716A 2.422436 717A 2.428830
  486. 718A 2.431766 719A 2.433305 720A 2.446214
  487. 721A 2.451048 722A 2.453128 723A 2.464607
  488. 724A 2.469961 725A 2.475352 726A 2.487297
  489. 727A 2.498652 728A 2.503836 729A 2.509934
  490. 730A 2.518006 731A 2.519476 732A 2.522806
  491. 733A 2.531177 734A 2.544371 735A 2.553185
  492. 736A 2.563927 737A 2.565258 738A 2.571088
  493. 739A 2.572167 740A 2.578725 741A 2.587930
  494. 742A 2.592281 743A 2.595308 744A 2.606400
  495. 745A 2.615247 746A 2.617978 747A 2.623635
  496. 748A 2.636572 749A 2.637443 750A 2.641482
  497. 751A 2.648960 752A 2.662453 753A 2.668263
  498. 754A 2.679162 755A 2.694225 756A 2.697088
  499. 757A 2.707630 758A 2.710850 759A 2.715808
  500. 760A 2.724322 761A 2.733111 762A 2.736919
  501. 763A 2.748687 764A 2.759851 765A 2.769428
  502. 766A 2.781770 767A 2.787651 768A 2.794645
  503. 769A 2.800232 770A 2.807908 771A 2.819090
  504. 772A 2.824529 773A 2.833680 774A 2.834775
  505. 775A 2.855760 776A 2.863084 777A 2.873408
  506. 778A 2.879933 779A 2.886082 780A 2.899176
  507. 781A 2.907400 782A 2.915078 783A 2.943305
  508. 784A 2.949199 785A 2.952198 786A 2.961962
  509. 787A 2.990510 788A 2.998138 789A 3.003691
  510. 790A 3.013011 791A 3.035192 792A 3.042247
  511. 793A 3.063268 794A 3.071917 795A 3.074860
  512. 796A 3.088571 797A 3.098045 798A 3.114507
  513. 799A 3.125600 800A 3.130739 801A 3.145150
  514. 802A 3.160994 803A 3.174383 804A 3.178792
  515. 805A 3.193827 806A 3.200262 807A 3.209816
  516. 808A 3.214908 809A 3.221004 810A 3.228928
  517. 811A 3.239555 812A 3.244335 813A 3.253076
  518. 814A 3.268963 815A 3.272508 816A 3.285707
  519. 817A 3.296776 818A 3.301773 819A 3.304473
  520. 820A 3.308759 821A 3.324804 822A 3.330553
  521. 823A 3.335503 824A 3.340794 825A 3.351148
  522. 826A 3.358839 827A 3.363720 828A 3.370624
  523. 829A 3.380601 830A 3.389300 831A 3.389867
  524. 832A 3.395909 833A 3.403681 834A 3.413934
  525. 835A 3.430414 836A 3.431458 837A 3.437579
  526. 838A 3.447575 839A 3.456545 840A 3.466248
  527. 841A 3.469368 842A 3.479252 843A 3.483261
  528. 844A 3.488680 845A 3.499296 846A 3.503321
  529. 847A 3.505661 848A 3.518912 849A 3.525603
  530. 850A 3.530227 851A 3.536886 852A 3.538412
  531. 853A 3.544721 854A 3.549107 855A 3.555791
  532. 856A 3.560236 857A 3.560897 858A 3.577239
  533. 859A 3.585910 860A 3.600792 861A 3.601474
  534. 862A 3.608481 863A 3.613968 864A 3.622405
  535. 865A 3.625950 866A 3.633531 867A 3.646004
  536. 868A 3.650104 869A 3.656980 870A 3.666854
  537. 871A 3.669922 872A 3.671449 873A 3.680187
  538. 874A 3.694325 875A 3.698357 876A 3.702826
  539. 877A 3.714412 878A 3.720368 879A 3.724889
  540. 880A 3.729846 881A 3.749674 882A 3.759125
  541. 883A 3.761129 884A 3.765471 885A 3.778538
  542. 886A 3.789692 887A 3.800419 888A 3.803721
  543. 889A 3.806845 890A 3.813904 891A 3.818092
  544. 892A 3.823091 893A 3.831756 894A 3.838196
  545. 895A 3.840336 896A 3.849724 897A 3.855032
  546. 898A 3.861228 899A 3.866178 900A 3.871076
  547. 901A 3.872378 902A 3.881844 903A 3.888612
  548. 904A 3.893183 905A 3.900758 906A 3.904023
  549. 907A 3.912229 908A 3.914348 909A 3.919269
  550. 910A 3.924965 911A 3.929347 912A 3.938885
  551. 913A 3.944694 914A 3.948449 915A 3.955626
  552. 916A 3.960678 917A 3.967725 918A 3.970731
  553. 919A 3.974862 920A 3.981686 921A 3.987310
  554. 922A 3.997589 923A 4.001239 924A 4.006250
  555. 925A 4.016005 926A 4.020537 927A 4.026357
  556. 928A 4.037616 929A 4.040377 930A 4.045696
  557. 931A 4.057810 932A 4.063408 933A 4.072211
  558. 934A 4.084390 935A 4.090777 936A 4.099927
  559. 937A 4.104653 938A 4.110062 939A 4.116311
  560. 940A 4.121197 941A 4.135717 942A 4.141114
  561. 943A 4.143585 944A 4.147934 945A 4.156162
  562. 946A 4.159639 947A 4.166032 948A 4.172675
  563. 949A 4.173472 950A 4.181653 951A 4.191204
  564. 952A 4.195967 953A 4.201947 954A 4.210174
  565. 955A 4.211496 956A 4.216588 957A 4.222113
  566. 958A 4.226799 959A 4.235021 960A 4.237713
  567. 961A 4.248274 962A 4.250849 963A 4.262459
  568. 964A 4.266899 965A 4.275721 966A 4.281678
  569. 967A 4.283113 968A 4.294891 969A 4.297091
  570. 970A 4.307139 971A 4.312290 972A 4.322273
  571. 973A 4.333346 974A 4.340250 975A 4.349578
  572. 976A 4.351066 977A 4.352274 978A 4.361106
  573. 979A 4.367475 980A 4.372830 981A 4.386025
  574. 982A 4.394745 983A 4.397633 984A 4.399936
  575. 985A 4.407422 986A 4.419325 987A 4.422319
  576. 988A 4.423722 989A 4.430026 990A 4.435076
  577. 991A 4.438956 992A 4.442224 993A 4.448088
  578. 994A 4.453661 995A 4.461066 996A 4.464798
  579. 997A 4.467340 998A 4.474729 999A 4.481032
  580. 1000A 4.488283 1001A 4.492592 1002A 4.497370
  581. 1003A 4.503087 1004A 4.505022 1005A 4.510418
  582. 1006A 4.518332 1007A 4.527165 1008A 4.530032
  583. 1009A 4.539360 1010A 4.552784 1011A 4.560616
  584. 1012A 4.579765 1013A 4.583927 1014A 4.590649
  585. 1015A 4.595209 1016A 4.608019 1017A 4.618263
  586. 1018A 4.626696 1019A 4.634297 1020A 4.648971
  587. 1021A 4.671358 1022A 4.684548 1023A 4.690054
  588. 1024A 4.698606 1025A 4.705388 1026A 4.715357
  589. 1027A 4.720103 1028A 4.725710 1029A 4.731857
  590. 1030A 4.747934 1031A 4.750210 1032A 4.755852
  591. 1033A 4.768356 1034A 4.773847 1035A 4.781425
  592. 1036A 4.787169 1037A 4.801402 1038A 4.812656
  593. 1039A 4.823890 1040A 4.833359 1041A 4.836277
  594. 1042A 4.849126 1043A 4.858132 1044A 4.859532
  595. 1045A 4.873601 1046A 4.883752 1047A 4.899035
  596. 1048A 4.910760 1049A 4.915405 1050A 4.928866
  597. 1051A 4.930450 1052A 4.941753 1053A 4.949568
  598. 1054A 4.958999 1055A 4.965100 1056A 4.972787
  599. 1057A 4.976837 1058A 4.989753 1059A 4.991443
  600. 1060A 4.997966 1061A 5.004955 1062A 5.013822
  601. 1063A 5.024382 1064A 5.026028 1065A 5.038075
  602. 1066A 5.040925 1067A 5.049285 1068A 5.056581
  603. 1069A 5.077379 1070A 5.079630 1071A 5.086021
  604. 1072A 5.095939 1073A 5.101339 1074A 5.104225
  605. 1075A 5.108559 1076A 5.116441 1077A 5.129808
  606. 1078A 5.134745 1079A 5.138264 1080A 5.143592
  607. 1081A 5.149761 1082A 5.156300 1083A 5.172368
  608. 1084A 5.176853 1085A 5.188636 1086A 5.198821
  609. 1087A 5.210099 1088A 5.216844 1089A 5.238877
  610. 1090A 5.247389 1091A 5.259275 1092A 5.270142
  611. 1093A 5.276020 1094A 5.283841 1095A 5.292877
  612. 1096A 5.304653 1097A 5.311887 1098A 5.313556
  613. 1099A 5.329834 1100A 5.336608 1101A 5.339183
  614. 1102A 5.364989 1103A 5.371002 1104A 5.373740
  615. 1105A 5.401931 1106A 5.408269 1107A 5.415042
  616. 1108A 5.428804 1109A 5.432130 1110A 5.441994
  617. 1111A 5.447291 1112A 5.474562 1113A 5.480225
  618. 1114A 5.487630 1115A 5.497103 1116A 5.507158
  619. 1117A 5.519767 1118A 5.545636 1119A 5.557225
  620. 1120A 5.565034 1121A 5.582873 1122A 5.599435
  621. 1123A 5.608642 1124A 5.611992 1125A 5.621300
  622. 1126A 5.628979 1127A 5.633055 1128A 5.640724
  623. 1129A 5.645549 1130A 5.662868 1131A 5.670544
  624. 1132A 5.688079 1133A 5.714273 1134A 5.731316
  625. 1135A 5.743331 1136A 5.752795 1137A 5.759987
  626. 1138A 5.762619 1139A 5.769552 1140A 5.783270
  627. 1141A 5.788703 1142A 5.792300 1143A 5.804344
  628. 1144A 5.825791 1145A 5.828979 1146A 5.836171
  629. 1147A 5.847441 1148A 5.871334 1149A 5.883565
  630. 1150A 5.902027 1151A 5.922928 1152A 5.931848
  631. 1153A 5.936712 1154A 5.948201 1155A 5.966760
  632. 1156A 6.025551 1157A 6.031267 1158A 6.054953
  633. 1159A 6.064777 1160A 6.089192 1161A 6.103006
  634. 1162A 6.112947 1163A 6.130430 1164A 6.151741
  635. 1165A 6.161189 1166A 6.207409 1167A 6.222389
  636. 1168A 6.228057 1169A 6.237482 1170A 6.255955
  637. 1171A 6.273239 1172A 6.303646 1173A 6.312688
  638. 1174A 6.319342 1175A 6.329705 1176A 6.334048
  639. 1177A 6.366281 1178A 6.386343 1179A 6.427435
  640. 1180A 6.447808 1181A 6.482959 1182A 6.502933
  641. 1183A 6.529318 1184A 6.588522 1185A 6.611202
  642. 1186A 6.625594 1187A 6.646907 1188A 6.672037
  643. 1189A 6.690243 1190A 6.709143 1191A 6.731429
  644. 1192A 6.744364 1193A 6.746614 1194A 6.757530
  645. 1195A 6.779444 1196A 6.821027 1197A 6.823005
  646. 1198A 6.853620 1199A 6.880435 1200A 6.888144
  647. 1201A 6.936704 1202A 6.957491 1203A 6.995565
  648. 1204A 7.020654 1205A 7.031763 1206A 7.053113
  649. 1207A 7.104012 1208A 7.113134 1209A 7.138150
  650. 1210A 7.176904 1211A 7.254858 1212A 7.275484
  651. 1213A 7.321680 1214A 7.336210 1215A 7.382532
  652. 1216A 7.422639 1217A 7.430287 1218A 7.549669
  653. 1219A 7.567831 1220A 7.717687 1221A 7.769372
  654. 1222A 7.799857 1223A 7.835191 1224A 7.899429
  655. 1225A 8.118788 1226A 8.208585 1227A 8.541787
  656. 1228A 15.577519 1229A 15.943718 1230A 16.164232
  657. 1231A 16.358518 1232A 16.551426 1233A 16.989658
  658. 1234A 17.338103 1235A 17.900852 1236A 18.819327
  659. 1237A 18.970526 1238A 19.216539 1239A 19.221911
  660. 1240A 19.419471 1241A 19.589038 1242A 19.829021
  661. 1243A 19.999488 1244A 20.646801 1245A 21.230696
  662. 1246A 21.551136
  663.  
  664. Final Occupation by Irrep:
  665. A
  666. DOCC [ 75 ]
  667.  
  668. Energy converged.
  669.  
  670. @DF-RHF Final Energy: -1228.80605887059801
  671.  
  672. => Energetics <=
  673.  
  674. Nuclear Repulsion Energy = 1445.3043492546507878
  675. One-Electron Energy = -4551.4994250750387437
  676. Two-Electron Energy = 1877.3890169497890383
  677. DFT Exchange-Correlation Energy = 0.0000000000000000
  678. Empirical Dispersion Energy = 0.0000000000000000
  679. PCM Polarization Energy = 0.0000000000000000
  680. EFP Energy = 0.0000000000000000
  681. Total Energy = -1228.8060588705989176
  682.  
  683.  
  684. Saving occupied orbitals to File 180.
  685.  
  686. *** tstop() called on michal-Lenovo-G780 at Tue Jan 17 22:24:36 2017
  687. Module time:
  688. user time = 5409.89 seconds = 90.16 minutes
  689. system time = 425.07 seconds = 7.08 minutes
  690. total time = 6342 seconds = 105.70 minutes
  691. Total time:
  692. user time = 5409.89 seconds = 90.16 minutes
  693. system time = 425.07 seconds = 7.08 minutes
  694. total time = 6342 seconds = 105.70 minutes
  695.  
  696.  
  697. Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
  698.  
  699. Properties computed using the SCF density matrix
  700.  
  701. Nuclear Dipole Moment: (a.u.)
  702. X: 7.7135 Y: -9.1177 Z: -0.2757
  703.  
  704. Electronic Dipole Moment: (a.u.)
  705. X: -7.1933 Y: 4.0165 Z: 0.1322
  706.  
  707. Dipole Moment: (a.u.)
  708. X: 0.5202 Y: -5.1012 Z: -0.1435 Total: 5.1297
  709.  
  710. Dipole Moment: (Debye)
  711. X: 1.3221 Y: -12.9660 Z: -0.3648 Total: 13.0383
  712.  
  713.  
  714. //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  715. // DFMP2 //
  716. //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
  717.  
  718.  
  719. *** tstart() called on michal-Lenovo-G780
  720. *** at Tue Jan 17 22:24:39 2017
  721.  
  722.  
  723. *** tstop() called on michal-Lenovo-G780 at Tue Jan 17 22:24:42 2017
  724. Module time:
  725. user time = 5.71 seconds = 0.10 minutes
  726. system time = 0.12 seconds = 0.00 minutes
  727. total time = 3 seconds = 0.05 minutes
  728. Total time:
  729. user time = 5416.14 seconds = 90.27 minutes
  730. system time = 425.27 seconds = 7.09 minutes
  731. total time = 6348 seconds = 105.80 minutes
  732. --------------------------------------------------------
  733. DF-MP2
  734. 2nd-Order Density-Fitted Moller-Plesset Theory
  735. RMP2 Wavefunction, 8 Threads
  736.  
  737. Rob Parrish, Justin Turney, Andy Simmonett,
  738. Ed Hohenstein, and C. David Sherrill
  739. --------------------------------------------------------
  740.  
  741. => Auxiliary Basis Set <=
  742.  
  743. Basis Set:
  744. Number of shells: 765
  745. Number of basis function: 2805
  746. Number of Cartesian functions: 3545
  747. Spherical Harmonics?: true
  748. Max angular momentum: 4
  749.  
  750. --------------------------------------------------------
  751. NBF = 1246, NAUX = 2805
  752. --------------------------------------------------------
  753. CLASS FOCC OCC AOCC AVIR VIR FVIR
  754. PAIRS 0 75 75 1171 1171 0
  755. --------------------------------------------------------
  756.  
  757. DGAS Warning! /src/lib/libfock/apps.cc:80 is not currently checking restricted
  758.  
  759. ------------------------------------------------------------
  760. CPHF
  761. Rob Parrish
  762. ------------------------------------------------------------
  763.  
  764. ==> Geometry <==
  765.  
  766. Molecular point group: c1
  767. Full point group: C1
  768.  
  769. Geometry (in Angstrom), charge = 0, multiplicity = 1:
  770.  
  771. Center X Y Z Mass
  772. ------------ ----------------- ----------------- ----------------- -----------------
  773. C -3.907872947786 -0.753438259450 -0.095875328342 12.000000000000
  774. C -4.094902947786 -2.106158259450 -0.261605328342 12.000000000000
  775. C -2.950892947786 -2.869088259450 -0.301405328342 12.000000000000
  776. N -1.710892947786 -2.357868259450 -0.187515328342 14.003074004780
  777. C -1.638432947786 -1.018858259450 -0.029225328342 12.000000000000
  778. N -2.696462947786 -0.178388259450 0.022054671658 14.003074004780
  779. C -0.280722947786 -0.393028259450 0.107684671658 12.000000000000
  780. O -0.143202947786 0.816901740550 0.284204671658 15.994914619560
  781. C 0.900057052214 -1.302938259450 0.017064671658 12.000000000000
  782. C 2.139597052214 -0.806738259450 0.155034671658 12.000000000000
  783. H 0.720697052214 -2.353528259450 -0.176665328342 1.007825032070
  784. H -4.753872947786 -0.072448259450 -0.051705328342 1.007825032070
  785. H -5.080392947786 -2.542338259450 -0.354615328342 1.007825032070
  786. H -3.001062947786 -3.947268259450 -0.429595328342 1.007825032070
  787. C 3.364317052214 -1.614048259450 0.065044671658 12.000000000000
  788. H 2.288647052214 0.259001740550 0.322004671658 1.007825032070
  789. C 4.517457052214 -1.029928259450 -0.475985328342 12.000000000000
  790. C 5.711347052214 -1.751158259450 -0.557085328342 12.000000000000
  791. C 5.767967052214 -3.061068259450 -0.087085328342 12.000000000000
  792. C 4.633477052214 -3.647938259450 0.469014671658 12.000000000000
  793. C 3.438977052214 -2.926718259450 0.550024671658 12.000000000000
  794. H 2.575387052214 -3.401438259450 1.008574671658 1.007825032070
  795. H 4.495217052214 -0.007508259450 -0.847535328342 1.007825032070
  796. H 6.596487052214 -1.287848259450 -0.985275328342 1.007825032070
  797. H 6.697187052214 -3.621568259450 -0.148045328342 1.007825032070
  798. H 4.678917052214 -4.666038259450 0.846994671658 1.007825032070
  799. C -2.027822947786 3.900601740550 0.073254671658 12.000000000000
  800. S -2.511382947786 5.478271740550 -0.021475328342 31.972070999000
  801. N -2.893402947786 2.872941740550 -0.004435328342 14.003074004780
  802. N -0.742132947786 3.540861740550 0.233564671658 14.003074004780
  803. H -0.020412947786 4.243531740550 0.303574671658 1.007825032070
  804. H -0.461272947786 2.561071740550 0.284834671658 1.007825032070
  805. H -3.878332947786 3.056991740550 -0.124985328342 1.007825032070
  806. H -2.582682947786 1.907161740550 0.057704671658 1.007825032070
  807.  
  808. Nuclear repulsion = 1445.304349254650788
  809. Reference energy = -1228.806058870598008
  810.  
  811. ==> Basis Set <==
  812.  
  813. Basis Set: AUG-CC-PVTZ
  814. Number of shells: 408
  815. Number of basis function: 1246
  816. Number of Cartesian functions: 1454
  817. Spherical Harmonics?: true
  818. Max angular momentum: 3
  819.  
  820. ==> CGRSolver (by Rob Parrish) <==
  821.  
  822. Number of roots = 1
  823. Preconditioning = JACOBI
  824. Convergence cutoff = 1E-06
  825. Maximum iterations = 100
  826.  
  827. ==> CPHFRHamiltonian (by Rob Parrish) <==
  828.  
  829. ==> DFJK: Density-Fitted J/K Matrices <==
  830.  
  831. J tasked: Yes
  832. K tasked: Yes
  833. wK tasked: No
  834. OpenMP threads: 8
  835. Integrals threads: 8
  836. Memory (MB): 7867
  837. Algorithm: Disk
  838. Integral Cache: NONE
  839. Schwarz Cutoff: 1E-12
  840. Fitting Condition: 1E-12
  841.  
  842. => Auxiliary Basis Set <=
  843.  
  844. Basis Set:
  845. Number of shells: 808
  846. Number of basis function: 2766
  847. Number of Cartesian functions: 3439
  848. Spherical Harmonics?: true
  849. Max angular momentum: 4
  850.  
  851. ==> CPHF Iterations <==
  852.  
  853. => Iterations <=
  854.  
  855. Iter Converged Remaining Residual
  856. CGR 1 0 1 1.204E-01
  857. CGR 2 0 1 4.256E-02
  858. CGR 3 0 1 2.377E-02
  859. CGR 4 0 1 9.885E-03
  860. CGR 5 0 1 4.362E-03
  861. CGR 6 0 1 2.025E-03
  862. CGR 7 0 1 6.959E-04
  863. CGR 8 0 1 2.966E-04
  864. CGR 9 0 1 1.224E-04
  865. CGR 10 0 1 5.288E-05
  866. CGR 11 0 1 1.914E-05
  867. CGR 12 0 1 5.974E-06
  868. CGR 13 0 1 2.649E-06
  869. CGR 14 0 1 1.119E-06
  870. CGR 15 1 0 5.193E-07
  871.  
  872. CGRSolver converged.
  873.  
  874. ==> DFCorrGrad: Density-Fitted Correlated Gradients <==
  875.  
  876. OpenMP threads: 8
  877. Integrals threads: 8
  878. Memory (MB): 7867
  879. Schwarz Cutoff: 0E+00
  880. Fitting Condition: 1E-12
  881.  
  882. => Auxiliary Basis Set <=
  883.  
  884. Basis Set:
  885. Number of shells: 808
  886. Number of basis function: 2766
  887. Number of Cartesian functions: 3439
  888. Spherical Harmonics?: true
  889. Max angular momentum: 4
  890.  
  891. -----------------------------------------------------------
  892. ==================> DF-MP2 Energies <====================
  893. -----------------------------------------------------------
  894. Reference Energy = -1228.8060588705980081 [Eh]
  895. Singles Energy = -0.0000000000000041 [Eh]
  896. Same-Spin Energy = -0.9540122300515659 [Eh]
  897. Opposite-Spin Energy = -2.8965111113055593 [Eh]
  898. Correlation Energy = -3.8505233413571291 [Eh]
  899. Total Energy = -1232.6565822119550830 [Eh]
  900. -----------------------------------------------------------
  901. ================> DF-SCS-MP2 Energies <==================
  902. -----------------------------------------------------------
  903. SCS Same-Spin Scale = 0.3333333333333333 [-]
  904. SCS Opposite-Spin Scale = 1.2000000000000000 [-]
  905. SCS Same-Spin Energy = -0.3180040766838553 [Eh]
  906. SCS Opposite-Spin Energy = -3.4758133335666712 [Eh]
  907. SCS Correlation Energy = -3.7938174102505307 [Eh]
  908. SCS Total Energy = -1232.5998762808485480 [Eh]
  909. -----------------------------------------------------------
  910.  
  911.  
  912. -Total Gradient:
  913. Atom X Y Z
  914. ------ ----------------- ----------------- -----------------
  915. 1 -0.004663446605 -0.021189685003 -0.002569118273
  916. 2 0.000493629431 0.000971150808 -0.000168171545
  917. 3 -0.016918240420 0.010949780592 0.000505000642
  918. 4 0.008666461984 -0.013326990937 -0.001110728371
  919. 5 0.016425988201 0.001945947313 0.000941336545
  920. 6 -0.002412128669 0.017886879345 0.002352316815
  921. 7 -0.021397257780 0.002736914714 -0.000940861443
  922. 8 0.007724016723 0.017618831723 0.002288622142
  923. 9 0.015948935791 -0.006924228967 -0.002401159167
  924. 10 -0.011123388170 0.007243568070 0.002769038457
  925. 11 -0.000907262792 -0.003882817710 -0.000940926636
  926. 12 -0.003026884457 0.002098839677 0.000255578301
  927. 13 -0.003562814490 -0.001566142676 -0.000355251695
  928. 14 -0.000269675564 -0.004016153596 -0.000470199670
  929. 15 0.002194118362 -0.004818089970 -0.003989517049
  930. 16 0.004822887499 0.002799518107 0.002381108888
  931. 17 -0.007173948193 0.002683398606 -0.000309850956
  932. 18 0.004368146148 -0.002313857953 0.000401879790
  933. 19 -0.000649072663 0.000547254880 0.000316557221
  934. 20 0.004302794531 -0.003409769271 0.000441202118
  935. 21 -0.003758403148 0.005706229133 0.002455516042
  936. 22 -0.002276617154 -0.004662494080 0.002205228995
  937. 23 0.001996647366 0.004837757967 -0.002565149042
  938. 24 0.004550078136 0.002044377894 -0.002146704978
  939. 25 0.004534934366 -0.002831272257 -0.000441937976
  940. 26 0.000651225244 -0.005259628482 0.001382976927
  941. 27 -0.002494690628 0.001175693703 -0.000377053381
  942. 28 0.003058371863 -0.009164913708 0.000551378022
  943. 29 0.002181838078 0.012804340680 -0.000310390138
  944. 30 -0.012316690714 0.010802581203 -0.002041754078
  945. 31 0.010774049622 0.000925565464 0.001263847304
  946. 32 0.006022774916 -0.013597573840 0.001044713763
  947. 33 -0.009088725884 -0.003668327293 -0.000990835739
  948. 34 0.003322349100 -0.005146684142 0.000573308166
  949.  
  950.  
  951. -----------------------------------------
  952. OPTKING 2.0: for geometry optimizations
  953. - R.A. King, Bethel University
  954. -----------------------------------------
  955.  
  956. Internal coordinates to be generated automatically.
  957. Detected frag 1 with atoms: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
  958. 21 22 23 24 25 26
  959. Detected frag 2 with atoms: 27 28 29 30 31 32 33 34
  960. Unifying fragments since fragment_mode == SINGLE
  961. Increasing scaling to 2.200 to connect fragments.
  962. Connecting fragments 1 and 2
  963. ---Fragment 1 Bond Connectivity---
  964. 1 : 2 6 12
  965. 2 : 1 3 13
  966. 3 : 2 4 14
  967. 4 : 3 5
  968. 5 : 4 6 7
  969. 6 : 1 5
  970. 7 : 5 8 9
  971. 8 : 7 32
  972. 9 : 7 10 11
  973. 10 : 9 15 16
  974. 11 : 9
  975. 12 : 1
  976. 13 : 2
  977. 14 : 3
  978. 15 : 10 17 21
  979. 16 : 10
  980. 17 : 15 18 23
  981. 18 : 17 19 24
  982. 19 : 18 20 25
  983. 20 : 19 21 26
  984. 21 : 15 20 22
  985. 22 : 21
  986. 23 : 17
  987. 24 : 18
  988. 25 : 19
  989. 26 : 20
  990. 27 : 28 29 30
  991. 28 : 27
  992. 29 : 27 33 34
  993. 30 : 27 31 32
  994. 31 : 30
  995. 32 : 8 30
  996. 33 : 29
  997. 34 : 29
  998.  
  999. ---Fragment 1 Geometry and Gradient---
  1000. C -7.3848096334 -1.4237919684 -0.1811781135
  1001. C -7.7382451121 -3.9800623029 -0.4943624255
  1002. C -5.5763795188 -5.4217910614 -0.5695735256
  1003. N -3.2331191140 -4.4557252678 -0.3543526163
  1004. C -3.0961895584 -1.9253630786 -0.0552278667
  1005. N -5.0955764988 -0.3371049557 0.0416772894
  1006. C -0.5304894905 -0.7427157728 0.2034945381
  1007. O -0.2706143527 1.5437205671 0.5370689951
  1008. C 1.7008613327 -2.4621964784 0.0322475560
  1009. C 4.0432524634 -1.5245143713 0.2929730705
  1010. H 1.3619200535 -4.4475238564 -0.3338490877
  1011. H -8.9835179418 -0.1369073692 -0.0977089102
  1012. H -9.6005513188 -4.8043230475 -0.6701258531
  1013. H -5.6711870789 -7.4592559834 -0.8118175185
  1014. C 6.3576378529 -3.0501091756 0.1229166158
  1015. H 4.3249161435 0.4894423576 0.6085006429
  1016. C 8.5367566458 -1.9462823469 -0.8994819138
  1017. C 10.7928817785 -3.3092095257 -1.0527387032
  1018. C 10.8998780722 -5.7845806844 -0.1645674208
  1019. C 8.7560026717 -6.8936042600 0.8863092817
  1020. C 6.4987248060 -5.5306959785 1.0393959958
  1021. H 4.8667762149 -6.4277867683 1.9059299140
  1022. H 8.4947291366 -0.0141885541 -1.6016096585
  1023. H 12.4655539678 -2.4336805111 -1.8619005361
  1024. H 12.6558493894 -6.8437721819 -0.2797651258
  1025. H 8.8418718272 -8.8175344359 1.6005879654
  1026. C -3.8320300173 7.3710690431 0.1384312674
  1027. S -4.7458259861 10.3524332712 -0.0405824892
  1028. N -5.4677391634 5.4290730854 -0.0083815559
  1029. N -1.4024280255 6.6912589641 0.4413732638
  1030. H -0.0385748809 8.0191128258 0.5736729903
  1031. H -0.8716795438 4.8397241963 0.5382595226
  1032. H -7.3289871235 5.7768771801 -0.2361880412
  1033. H -4.8805634594 3.6040133808 0.1090460260
  1034. -0.0046634466 -0.0211896850 -0.0025691183
  1035. 0.0004936294 0.0009711508 -0.0001681715
  1036. -0.0169182404 0.0109497806 0.0005050006
  1037. 0.0086664620 -0.0133269909 -0.0011107284
  1038. 0.0164259882 0.0019459473 0.0009413365
  1039. -0.0024121287 0.0178868793 0.0023523168
  1040. -0.0213972578 0.0027369147 -0.0009408614
  1041. 0.0077240167 0.0176188317 0.0022886221
  1042. 0.0159489358 -0.0069242290 -0.0024011592
  1043. -0.0111233882 0.0072435681 0.0027690385
  1044. -0.0009072628 -0.0038828177 -0.0009409266
  1045. -0.0030268845 0.0020988397 0.0002555783
  1046. -0.0035628145 -0.0015661427 -0.0003552517
  1047. -0.0002696756 -0.0040161536 -0.0004701997
  1048. 0.0021941184 -0.0048180900 -0.0039895170
  1049. 0.0048228875 0.0027995181 0.0023811089
  1050. -0.0071739482 0.0026833986 -0.0003098510
  1051. 0.0043681461 -0.0023138580 0.0004018798
  1052. -0.0006490727 0.0005472549 0.0003165572
  1053. 0.0043027945 -0.0034097693 0.0004412021
  1054. -0.0037584031 0.0057062291 0.0024555160
  1055. -0.0022766172 -0.0046624941 0.0022052290
  1056. 0.0019966474 0.0048377580 -0.0025651490
  1057. 0.0045500781 0.0020443779 -0.0021467050
  1058. 0.0045349344 -0.0028312723 -0.0004419380
  1059. 0.0006512252 -0.0052596285 0.0013829769
  1060. -0.0024946906 0.0011756937 -0.0003770534
  1061. 0.0030583719 -0.0091649137 0.0005513780
  1062. 0.0021818381 0.0128043407 -0.0003103901
  1063. -0.0123166907 0.0108025812 -0.0020417541
  1064. 0.0107740496 0.0009255655 0.0012638473
  1065. 0.0060227749 -0.0135975738 0.0010447138
  1066. -0.0090887259 -0.0036683273 -0.0009908357
  1067. 0.0033223491 -0.0051466841 0.0005733082
  1068.  
  1069. Previous optimization step data not found. Starting new optimization.
  1070.  
  1071. ---Fragment 1 Intrafragment Coordinates---
  1072. - Coordinate - - BOHR/RAD - - ANG/DEG -
  1073. H(6,34) = 3.947554 2.088956
  1074. H(8,32) = 3.350361 1.772935
  1075. R(1,2) = 2.599523 1.375608
  1076. R(1,6) = 2.543844 1.346144
  1077. R(1,12) = 2.053998 1.086929
  1078. R(2,3) = 2.599596 1.375647
  1079. R(2,13) = 2.044134 1.081709
  1080. R(3,4) = 2.543712 1.346075
  1081. R(3,14) = 2.054004 1.086932
  1082. R(4,5) = 2.551658 1.350279
  1083. R(5,6) = 2.555289 1.352201
  1084. R(5,7) = 2.836972 1.501261
  1085. R(7,8) = 2.325209 1.230448
  1086. R(7,9) = 2.822209 1.493449
  1087. R(9,10) = 2.536537 1.342278
  1088. R(9,11) = 2.047055 1.083255
  1089. R(10,15) = 2.777182 1.469621
  1090. R(10,16) = 2.057891 1.088989
  1091. R(15,17) = 2.648073 1.401300
  1092. R(15,21) = 2.648235 1.401386
  1093. R(17,18) = 2.640295 1.397184
  1094. R(17,23) = 2.056146 1.088066
  1095. R(18,19) = 2.632064 1.392828
  1096. R(18,24) = 2.054051 1.086957
  1097. R(19,20) = 2.632580 1.393101
  1098. R(19,25) = 2.053921 1.086888
  1099. R(20,21) = 2.641261 1.397695
  1100. R(20,26) = 2.054039 1.086950
  1101. R(21,22) = 2.053998 1.086929
  1102. R(27,28) = 3.123396 1.652830
  1103. R(27,29) = 2.543314 1.345864
  1104. R(27,30) = 2.541039 1.344660
  1105. R(29,33) = 1.907120 1.009205
  1106. R(29,34) = 1.920783 1.016435
  1107. R(30,31) = 1.908087 1.009716
  1108. R(30,32) = 1.928539 1.020539
  1109. B(1,2,3) = 2.021709 115.835393
  1110. B(1,2,13) = 2.130282 122.056143
  1111. B(1,6,5) = 2.021162 115.804050
  1112. B(2,1,6) = 2.156737 123.571919
  1113. B(2,1,12) = 2.112007 121.009066
  1114. B(2,3,4) = 2.156764 123.573490
  1115. B(2,3,14) = 2.111989 121.008035
  1116. B(3,2,13) = 2.131195 122.108463
  1117. B(3,4,5) = 2.021911 115.846959
  1118. B(4,3,14) = 2.014432 115.418469
  1119. B(4,5,6) = 2.188085 125.368064
  1120. B(4,5,7) = 2.063050 118.204044
  1121. B(5,7,8) = 2.122429 121.606239
  1122. B(5,7,9) = 2.043752 117.098385
  1123. B(6,1,12) = 2.014442 115.419014
  1124. B(6,5,7) = 2.032044 116.427535
  1125. B(7,8,32) = 2.815718 161.328786
  1126. B(7,9,10) = 2.092848 119.911334
  1127. B(7,9,11) = 2.061036 118.088650
  1128. B(8,7,9) = 2.117001 121.295214
  1129. B(8,32,30) = 3.030630 173.642305
  1130. B(9,10,15) = 2.165432 124.070099
  1131. B(9,10,16) = 2.098942 120.260493
  1132. B(10,9,11) = 2.129170 121.992463
  1133. B(10,15,17) = 2.071945 118.713711
  1134. B(10,15,21) = 2.138578 122.531470
  1135. B(15,10,16) = 2.018538 115.653729
  1136. B(15,17,18) = 2.106456 120.691026
  1137. B(15,17,23) = 2.102165 120.445191
  1138. B(15,21,20) = 2.104602 120.584795
  1139. B(15,21,22) = 2.109210 120.848856
  1140. B(17,15,21) = 2.071710 118.700250
  1141. B(17,18,19) = 2.095113 120.041106
  1142. B(17,18,24) = 2.092870 119.912623
  1143. B(18,17,23) = 2.074535 118.862125
  1144. B(18,19,20) = 2.091840 119.853621
  1145. B(18,19,25) = 2.095342 120.054273
  1146. B(19,18,24) = 2.095200 120.046111
  1147. B(19,20,21) = 2.096395 120.114581
  1148. B(19,20,26) = 2.093648 119.957181
  1149. B(20,19,25) = 2.095980 120.090807
  1150. B(20,21,22) = 2.069287 118.561407
  1151. B(21,20,26) = 2.093118 119.926841
  1152. B(27,29,33) = 2.088992 119.690420
  1153. B(27,29,34) = 2.123960 121.693931
  1154. B(27,30,31) = 2.100777 120.365679
  1155. B(27,30,32) = 2.124661 121.734090
  1156. B(28,27,29) = 2.138121 122.505330
  1157. B(28,27,30) = 2.143533 122.815395
  1158. B(29,27,30) = 2.001531 114.679276
  1159. B(31,30,32) = 2.057740 117.899816
  1160. B(33,29,34) = 2.070230 118.615442
  1161. D(1,2,3,4) = 0.000911 0.052220
  1162. D(1,2,3,14) = -3.141226 -179.979015
  1163. D(1,6,5,4) = 0.001203 0.068950
  1164. D(1,6,5,7) = -3.136511 -179.708845
  1165. D(2,1,6,5) = -0.001988 -0.113890
  1166. D(2,3,4,5) = -0.001624 -0.093023
  1167. D(3,2,1,6) = 0.001011 0.057945
  1168. D(3,2,1,12) = -3.140398 -179.931550
  1169. D(3,4,5,6) = 0.000524 0.030042
  1170. D(3,4,5,7) = 3.138176 179.804249
  1171. D(4,3,2,13) = -3.140497 -179.937248
  1172. D(4,5,7,8) = -3.113121 -178.368706
  1173. D(4,5,7,9) = 0.030996 1.775951
  1174. D(5,4,3,14) = 3.140486 179.936619
  1175. D(5,6,1,12) = 3.139431 179.876141
  1176. D(5,7,8,32) = -0.423116 -24.242776
  1177. D(5,7,9,10) = -3.121345 -178.839878
  1178. D(5,7,9,11) = 0.037347 2.139853
  1179. D(6,1,2,13) = -3.140765 -179.952580
  1180. D(6,5,7,8) = 0.024883 1.425684
  1181. D(6,5,7,9) = -3.114185 -178.429658
  1182. D(7,8,32,30) = -0.010985 -0.629398
  1183. D(7,9,10,15) = -3.127079 -179.168410
  1184. D(7,9,10,16) = -0.011744 -0.672902
  1185. D(8,7,9,10) = 0.022764 1.304301
  1186. D(8,7,9,11) = -3.101729 -177.715968
  1187. D(8,32,30,27) = 0.362540 20.771998
  1188. D(8,32,30,31) = -2.774972 -158.994180
  1189. D(9,7,8,32) = 2.715846 155.606518
  1190. D(9,10,15,17) = 2.555357 146.411172
  1191. D(9,10,15,21) = -0.633770 -36.312329
  1192. D(10,15,17,18) = 3.119631 178.741684
  1193. D(10,15,17,23) = -0.030229 -1.731983
  1194. D(10,15,21,20) = -3.117560 -178.623011
  1195. D(10,15,21,22) = 0.009714 0.556587
  1196. D(11,9,10,15) = -0.003273 -0.187540
  1197. D(11,9,10,16) = 3.112061 178.307968
  1198. D(12,1,2,13) = 0.001011 0.057925
  1199. D(13,2,3,14) = 0.000550 0.031516
  1200. D(15,17,18,19) = -0.009765 -0.559501
  1201. D(15,17,18,24) = 3.134362 179.585718
  1202. D(15,21,20,19) = 0.009339 0.535071
  1203. D(15,21,20,26) = -3.139759 -179.894965
  1204. D(16,10,15,17) = -0.561075 -32.147244
  1205. D(16,10,15,21) = 2.532983 145.129256
  1206. D(17,15,21,20) = -0.023495 -1.346161
  1207. D(17,15,21,22) = 3.103779 177.833437
  1208. D(17,18,19,20) = -0.004853 -0.278030
  1209. D(17,18,19,25) = -3.139215 -179.863766
  1210. D(18,17,15,21) = 0.023726 1.359393
  1211. D(18,19,20,21) = 0.005060 0.289919
  1212. D(18,19,20,26) = -3.129025 -179.279913
  1213. D(19,18,17,23) = 3.139966 179.906773
  1214. D(19,20,21,22) = -3.118258 -178.663006
  1215. D(20,19,18,24) = 3.134202 179.576556
  1216. D(21,15,17,23) = -3.126134 -179.114275
  1217. D(21,20,19,25) = 3.139420 179.875502
  1218. D(22,21,20,26) = 0.015829 0.906958
  1219. D(23,17,18,24) = 0.000907 0.051992
  1220. D(24,18,19,25) = -0.000160 -0.009180
  1221. D(25,19,20,26) = 0.005335 0.305670
  1222. D(28,27,29,33) = -0.000154 -0.008839
  1223. D(28,27,29,34) = -3.138821 -179.841217
  1224. D(28,27,30,31) = 0.001843 0.105608
  1225. D(28,27,30,32) = -3.135569 -179.654893
  1226. D(29,27,30,31) = -3.139814 -179.898104
  1227. D(29,27,30,32) = 0.005958 0.341395
  1228. D(30,27,29,33) = 3.141503 179.994860
  1229. D(30,27,29,34) = 0.002836 0.162482
  1230. R(6,29) = 5.778393 3.057794
  1231.  
  1232. Current energy : -1232.6565822120
  1233.  
  1234. Generating empirical Hessian (Schlegel '84) for each fragment.
  1235. Taking RFO optimization step.
  1236. Going to follow RFO solution 1.
  1237. Using RFO vector 1.
  1238. Norm of target step-size 0.32830
  1239. Projected energy change by RFO approximation: -0.0064591247
  1240.  
  1241. Back-transformation to cartesian coordinates...
  1242. Could not converge backtransformation.
  1243. Using first guess instead.
  1244.  
  1245. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
  1246. ---------------------------------------------------------------------------
  1247. Coordinate Previous Force Change New
  1248. ---------- -------- ------ ------ ------
  1249. 1 H(6,34) = 2.088956 -0.015027 0.028349 2.117305
  1250. 2 H(8,32) = 1.772935 0.053428 0.076063 1.848998
  1251. 3 R(1,2) = 1.375608 0.056438 0.010544 1.386152
  1252. 4 R(1,6) = 1.346144 -0.135377 -0.014961 1.331183
  1253. 5 R(1,12) = 1.086929 -0.030329 -0.004407 1.082521
  1254. 6 R(2,3) = 1.375647 0.050389 0.008415 1.384062
  1255. 7 R(2,13) = 1.081709 -0.032197 -0.005434 1.076275
  1256. 8 R(3,4) = 1.346075 -0.120907 -0.013163 1.332912
  1257. 9 R(3,14) = 1.086932 -0.033381 -0.004326 1.082606
  1258. 10 R(4,5) = 1.350279 -0.124051 -0.013328 1.336952
  1259. 11 R(5,6) = 1.352201 -0.131100 -0.014816 1.337384
  1260. 12 R(5,7) = 1.501261 -0.058067 -0.011675 1.489586
  1261. 13 R(7,8) = 1.230448 -0.101817 -0.006518 1.223929
  1262. 14 R(7,9) = 1.493449 -0.155452 -0.028864 1.464585
  1263. 15 R(9,10) = 1.342278 -0.028833 -0.002982 1.339296
  1264. 16 R(9,11) = 1.083255 -0.033649 -0.004763 1.078492
  1265. 17 R(10,15) = 1.469621 -0.094977 -0.015585 1.454036
  1266. 18 R(10,16) = 1.088989 -0.031018 -0.004320 1.084669
  1267. 19 R(15,17) = 1.401300 -0.049263 -0.004668 1.396632
  1268. 20 R(15,21) = 1.401386 -0.059834 -0.005843 1.395543
  1269. 21 R(17,18) = 1.397184 -0.084662 -0.010736 1.386448
  1270. 22 R(17,23) = 1.088066 -0.044332 -0.006778 1.081287
  1271. 23 R(18,19) = 1.392828 -0.035988 -0.002692 1.390136
  1272. 24 R(18,24) = 1.086957 -0.044673 -0.006134 1.080823
  1273. 25 R(19,20) = 1.393101 -0.034586 -0.002177 1.390924
  1274. 26 R(19,25) = 1.086888 -0.044175 -0.007139 1.079750
  1275. 27 R(20,21) = 1.397695 -0.088104 -0.011209 1.386486
  1276. 28 R(20,26) = 1.086950 -0.044775 -0.006383 1.080567
  1277. 29 R(21,22) = 1.086929 -0.039344 -0.004016 1.082913
  1278. 30 R(27,28) = 1.652830 0.079706 0.012210 1.665040
  1279. 31 R(27,29) = 1.345864 0.001671 0.012670 1.358533
  1280. 32 R(27,30) = 1.344660 -0.015945 0.010024 1.354685
  1281. 33 R(29,33) = 1.009205 -0.068542 0.000984 1.010189
  1282. 34 R(29,34) = 1.016435 -0.062934 -0.007011 1.009424
  1283. 35 R(30,31) = 1.009716 -0.069475 0.001208 1.010924
  1284. 36 R(30,32) = 1.020539 -0.068587 -0.009967 1.010572
  1285. 37 B(1,2,3) = 115.835393 0.000206 1.369548 117.204941
  1286. 38 B(1,2,13) = 122.056143 -0.000102 -0.645098 121.411045
  1287. 39 B(1,6,5) = 115.804050 0.000140 -0.015708 115.788342
  1288. 40 B(2,1,6) = 123.571919 -0.000564 -1.517685 122.054234
  1289. 41 B(2,1,12) = 121.009066 0.000301 0.912062 121.921128
  1290. 42 B(2,3,4) = 123.573490 -0.000559 -1.537114 122.036376
  1291. 43 B(2,3,14) = 121.008035 0.000286 0.809865 121.817900
  1292. 44 B(3,2,13) = 122.108463 -0.000103 -0.724829 121.383634
  1293. 45 B(3,4,5) = 115.846959 0.000076 -0.062342 115.784616
  1294. 46 B(4,3,14) = 115.418469 0.000273 0.727185 116.145654
  1295. 47 B(4,5,6) = 125.368064 0.000700 1.762162 127.130226
  1296. 48 B(4,5,7) = 118.204044 -0.000516 -1.151647 117.052396
  1297. 49 B(5,7,8) = 121.606239 -0.000490 -1.871454 119.734785
  1298. 50 B(5,7,9) = 117.098385 -0.000157 -0.256973 116.841412
  1299. 51 B(6,1,12) = 115.419014 0.000262 0.605599 116.024613
  1300. 52 B(6,5,7) = 116.427535 -0.000184 -0.610233 115.817303
  1301. 53 B(7,8,32) = 161.328786 0.000271 0.339574 161.668360
  1302. 54 B(7,9,10) = 119.911334 -0.000054 -0.218360 119.692974
  1303. 55 B(7,9,11) = 118.088650 0.000047 0.204955 118.293605
  1304. 56 B(8,7,9) = 121.295214 0.000647 2.127556 123.422770
  1305. 57 B(8,32,30) = 173.642305 0.000259 0.184274 173.826580
  1306. 58 B(9,10,15) = 124.070099 0.000048 0.084065 124.154165
  1307. 59 B(9,10,16) = 120.260493 -0.000368 -1.573463 118.687030
  1308. 60 B(10,9,11) = 121.992463 0.000008 0.018916 122.011379
  1309. 61 B(10,15,17) = 118.713711 0.000182 0.609885 119.323596
  1310. 62 B(10,15,21) = 122.531470 -0.000291 -0.943090 121.588379
  1311. 63 B(15,10,16) = 115.653729 0.000321 1.504169 117.157899
  1312. 64 B(15,17,18) = 120.691026 -0.000024 -0.126356 120.564671
  1313. 65 B(15,17,23) = 120.445191 -0.000163 -0.661906 119.783286
  1314. 66 B(15,21,20) = 120.584795 -0.000040 -0.224185 120.360609
  1315. 67 B(15,21,22) = 120.848856 -0.000213 -0.867666 119.981190
  1316. 68 B(17,15,21) = 118.700250 0.000112 0.385204 119.085454
  1317. 69 B(17,18,19) = 120.041106 -0.000039 -0.111147 119.929959
  1318. 70 B(17,18,24) = 119.912623 -0.000003 -0.091398 119.821225
  1319. 71 B(18,17,23) = 118.862125 0.000186 0.785392 119.647517
  1320. 72 B(18,19,20) = 119.853621 -0.000020 0.053416 119.907037
  1321. 73 B(18,19,25) = 120.054273 0.000009 -0.044939 120.009334
  1322. 74 B(19,18,24) = 120.046111 0.000042 0.201183 120.247294
  1323. 75 B(19,20,21) = 120.114581 0.000011 0.027722 120.142303
  1324. 76 B(19,20,26) = 119.957181 0.000038 0.229953 120.187134
  1325. 77 B(20,19,25) = 120.090807 0.000011 -0.009782 120.081025
  1326. 78 B(20,21,22) = 118.561407 0.000253 1.087362 119.648769
  1327. 79 B(21,20,26) = 119.926841 -0.000048 -0.258369 119.668472
  1328. 80 B(27,29,33) = 119.690420 -0.000556 -1.939149 117.751271
  1329. 81 B(27,29,34) = 121.693931 0.000346 1.404807 123.098739
  1330. 82 B(27,30,31) = 120.365679 -0.000615 -1.977038 118.388641
  1331. 83 B(27,30,32) = 121.734090 0.000231 0.376489 122.110579
  1332. 84 B(28,27,29) = 122.505330 0.000015 -0.320215 122.185115
  1333. 85 B(28,27,30) = 122.815395 0.000072 -0.105458 122.709937
  1334. 86 B(29,27,30) = 114.679276 -0.000087 0.425265 115.104541
  1335. 87 B(31,30,32) = 117.899816 0.000385 1.600869 119.500685
  1336. 88 B(33,29,34) = 118.615442 0.000210 0.534469 119.149911
  1337. 89 D(1,2,3,4) = 0.052220 0.000001 0.210249 0.262469
  1338. 90 D(1,2,3,14) = -179.979015 0.000002 0.141090 -179.837925
  1339. 91 D(1,6,5,4) = 0.068950 0.000002 0.295732 0.364681
  1340. 92 D(1,6,5,7) = -179.708845 0.000002 0.176732 -179.532113
  1341. 93 D(2,1,6,5) = -0.113890 0.000002 0.034847 -0.079043
  1342. 94 D(2,3,4,5) = -0.093023 0.000002 0.070947 -0.022076
  1343. 95 D(3,2,1,6) = 0.057945 -0.000003 -0.266671 -0.208726
  1344. 96 D(3,2,1,12) = -179.931550 -0.000003 -0.337029 -180.268579
  1345. 97 D(3,4,5,6) = 0.030042 -0.000003 -0.344717 -0.314674
  1346. 98 D(3,4,5,7) = 179.804249 -0.000003 -0.223242 179.581007
  1347. 99 D(4,3,2,13) = -179.937248 -0.000001 -0.021690 -179.958938
  1348. 100 D(4,5,7,8) = -178.368706 0.000008 1.652391 -176.716315
  1349. 101 D(4,5,7,9) = 1.775951 0.000004 1.150598 2.926550
  1350. 102 D(5,4,3,14) = 179.936619 0.000001 0.136337 180.072955
  1351. 103 D(5,6,1,12) = 179.876141 0.000001 0.101350 179.977491
  1352. 104 D(5,7,8,32) = -24.242776 0.000012 1.171748 -23.071028
  1353. 105 D(5,7,9,10) = -178.839878 -0.000000 -0.312123 -179.152001
  1354. 106 D(5,7,9,11) = 2.139853 -0.000004 -0.782601 1.357252
  1355. 107 D(6,1,2,13) = -179.952580 -0.000001 -0.034674 -179.987254
  1356. 108 D(6,5,7,8) = 1.425684 0.000009 1.765610 3.191294
  1357. 109 D(6,5,7,9) = -178.429658 0.000005 1.263817 -177.165841
  1358. 110 D(7,8,32,30) = -0.629398 0.000022 5.158593 4.529195
  1359. 111 D(7,9,10,15) = -179.168410 -0.000012 -1.249307 -180.417717
  1360. 112 D(7,9,10,16) = -0.672902 -0.000001 -0.101639 -0.774541
  1361. 113 D(8,7,9,10) = 1.304301 -0.000004 -0.827858 0.476443
  1362. 114 D(8,7,9,11) = -177.715968 -0.000008 -1.298336 -179.014304
  1363. 115 D(8,32,30,27) = 20.771998 0.000012 2.374219 23.146218
  1364. 116 D(8,32,30,31) = -158.994180 0.000009 2.026272 -156.967908
  1365. 117 D(9,7,8,32) = 155.606518 0.000016 1.704249 157.310767
  1366. 118 D(9,10,15,17) = 146.411172 0.000028 4.805727 151.216900
  1367. 119 D(9,10,15,21) = -36.312329 0.000046 6.940474 -29.371855
  1368. 120 D(10,15,17,18) = 178.741684 0.000015 1.891059 180.632743
  1369. 121 D(10,15,17,23) = -1.731983 0.000012 1.588083 -0.143900
  1370. 122 D(10,15,21,20) = -178.623011 -0.000014 -1.544026 -180.167037
  1371. 123 D(10,15,21,22) = 0.556587 -0.000017 -1.844626 -1.288039
  1372. 124 D(11,9,10,15) = -0.187540 -0.000008 -0.759003 -0.946542
  1373. 125 D(11,9,10,16) = 178.307968 0.000003 0.388666 178.696634
  1374. 126 D(12,1,2,13) = 0.057925 -0.000001 -0.105032 -0.047107
  1375. 127 D(13,2,3,14) = 0.031516 -0.000000 -0.090848 -0.059332
  1376. 128 D(15,17,18,19) = -0.559501 -0.000003 -0.278819 -0.838320
  1377. 129 D(15,17,18,24) = 179.585718 -0.000000 0.023554 179.609271
  1378. 130 D(15,21,20,19) = 0.535071 -0.000005 -0.597020 -0.061949
  1379. 131 D(15,21,20,26) = -179.894965 -0.000006 -0.691838 -180.586803
  1380. 132 D(16,10,15,17) = -32.147244 0.000020 3.715955 -28.431288
  1381. 133 D(16,10,15,21) = 145.129256 0.000038 5.850702 150.979957
  1382. 134 D(17,15,21,20) = -1.346161 0.000004 0.591736 -0.754425
  1383. 135 D(17,15,21,22) = 177.833437 0.000002 0.291136 178.124572
  1384. 136 D(17,18,19,20) = -0.278030 0.000003 0.284996 0.006966
  1385. 137 D(17,18,19,25) = -179.863766 0.000004 0.457166 -179.406600
  1386. 138 D(18,17,15,21) = 1.359393 -0.000000 -0.152759 1.206633
  1387. 139 D(18,19,20,21) = 0.289919 0.000002 0.151682 0.441602
  1388. 140 D(18,19,20,26) = -179.279913 0.000003 0.249111 -179.030802
  1389. 141 D(19,18,17,23) = 179.906773 0.000000 0.030501 179.937274
  1390. 142 D(19,20,21,22) = -178.663006 -0.000002 -0.281662 -178.944668
  1391. 143 D(20,19,18,24) = 179.576556 -0.000000 -0.019109 179.557447
  1392. 144 D(21,15,17,23) = -179.114275 -0.000003 -0.455735 -179.570010
  1393. 145 D(21,20,19,25) = 179.875502 -0.000000 -0.020759 179.854743
  1394. 146 D(22,21,20,26) = 0.906958 -0.000003 -0.376479 0.530478
  1395. 147 D(23,17,18,24) = 0.051992 0.000003 0.332873 0.384865
  1396. 148 D(24,18,19,25) = -0.009180 0.000001 0.153060 0.143880
  1397. 149 D(25,19,20,26) = 0.305670 0.000001 0.076670 0.382340
  1398. 150 D(28,27,29,33) = -0.008839 0.000001 -0.180131 -0.188970
  1399. 151 D(28,27,29,34) = -179.841217 0.000002 -0.243850 -180.085067
  1400. 152 D(28,27,30,31) = 0.105608 0.000003 0.038592 0.144200
  1401. 153 D(28,27,30,32) = -179.654893 -0.000001 -0.313815 -179.968708
  1402. 154 D(29,27,30,31) = -179.898104 0.000006 0.270246 -179.627858
  1403. 155 D(29,27,30,32) = 0.341395 0.000002 -0.082161 0.259234
  1404. 156 D(30,27,29,33) = 179.994860 -0.000002 -0.410448 179.584412
  1405. 157 D(30,27,29,34) = 0.162482 -0.000001 -0.474167 -0.311685
  1406. 158 R(6,29) = 3.057794 0.010987 0.029083 3.086877
  1407. ---------------------------------------------------------------------------
  1408. Successfully symmetrized geometry.
  1409.  
  1410. ==> Convergence Check <==
  1411.  
  1412. Measures of convergence in internal coordinates in au.
  1413. Criteria marked as inactive (o), active & met (*), and active & unmet ( ).
  1414. --------------------------------------------------------------------------------------------- ~
  1415. Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp ~
  1416. --------------------------------------------------------------------------------------------- ~
  1417. Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ~
  1418. --------------------------------------------------------------------------------------------- ~
  1419. 1 -1232.65658221 -1.23e+03 1.89e-02 4.70e-03 o 1.44e-01 2.64e-02 o ~
  1420. ---------------------------------------------------------------------------------------------
  1421.  
  1422. Writing optimization data to binary file.
  1423. Structure for next step:
  1424. Cartesian Geometry (in Angstrom)
  1425. C -3.8123677578 -0.7249691104 -0.1679892902
  1426. C -3.9848943071 -2.0973939745 -0.2580012010
  1427. C -2.8435221368 -2.8802581526 -0.2534849280
  1428. N -1.6235788558 -2.3511513408 -0.1616219888
  1429. C -1.5729210065 -1.0179890607 -0.0747207228
  1430. N -2.6063093367 -0.1690465935 -0.0762140960
  1431. C -0.2235990352 -0.3972680546 0.0388658311
  1432. O -0.1227362167 0.8140780534 0.1819399983
  1433. C 0.9272877039 -1.3010439697 -0.0216240092
  1434. C 2.1664518494 -0.8057485638 0.0918133883
  1435. H 0.7434419640 -2.3538894540 -0.1660615519
  1436. H -4.6516618561 -0.0412757709 -0.1691564090
  1437. H -4.9650132706 -2.5358680611 -0.3319973322
  1438. H -2.8914102881 -3.9595728998 -0.3229267775
  1439. C 3.3749843520 -1.6133780783 0.0543357349
  1440. H 2.2900499195 0.2648659353 0.2143453342
  1441. C 4.5615106276 -1.0474173772 -0.4172832713
  1442. C 5.7258091695 -1.7978488913 -0.4764462460
  1443. C 5.7212480422 -3.1201775553 -0.0476041581
  1444. C 4.5483337988 -3.6871625977 0.4397047825
  1445. C 3.3820174483 -2.9391522205 0.4900122539
  1446. H 2.4775399065 -3.3831737808 0.8868328039
  1447. H 4.5704795488 -0.0189884039 -0.7511032100
  1448. H 6.6358210706 -1.3495834726 -0.8494271047
  1449. H 6.6295309213 -3.7028830459 -0.0841535480
  1450. H 4.5433773668 -4.7097681532 0.7888165028
  1451. C -2.1219380693 3.9240321066 0.1092397267
  1452. S -2.6436679915 5.5025494246 0.0173754952
  1453. N -2.9863864145 2.8809061745 0.2103855026
  1454. N -0.8106179905 3.5843695776 0.0937736828
  1455. H -0.1236015764 4.3228406881 0.0256821879
  1456. H -0.5040264736 2.6230456002 0.1495780929
  1457. H -3.9746033993 3.0893370071 0.2319574233
  1458. H -2.6854479311 1.9189731944 0.2656759397
  1459. --------------------------
  1460. OPTKING Finished Execution
  1461. --------------------------
  1462.  
  1463. Structure for next step:
  1464. Molecular point group: c1
  1465. Full point group: C1
  1466.  
  1467. Geometry (in Angstrom), charge = 0, multiplicity = 1:
  1468.  
  1469. C -3.810447922207 -0.725703194660 -0.162268597502
  1470. C -3.982974471483 -2.098128058783 -0.252280508341
  1471. C -2.841602301266 -2.880992236803 -0.247764235312
  1472. N -1.621659020248 -2.351885425068 -0.155901296106
  1473. C -1.571001170957 -1.018723144995 -0.069000030090
  1474. N -2.604389501159 -0.169780677727 -0.070493403299
  1475. C -0.221679199629 -0.398002138823 0.044586523757
  1476. O -0.120816381130 0.813343969113 0.187660690972
  1477. C 0.929207539474 -1.301778053977 -0.015903316565
  1478. C 2.168371684988 -0.806482648032 0.097534080921
  1479. H 0.745361799570 -2.354623538221 -0.160340859203
  1480. H -4.649742020529 -0.042009855136 -0.163435716373
  1481. H -4.963093434999 -2.536602145355 -0.326276639523
  1482. H -2.889490452533 -3.960306984054 -0.317206084814
  1483. C 3.376904187536 -1.614112162512 0.060056427560
  1484. H 2.291969755112 0.264131851062 0.220066026854
  1485. C 4.563430463205 -1.048151461484 -0.411562578612
  1486. C 5.727729005068 -1.798582975594 -0.470725553291
  1487. C 5.723167877747 -3.120911639524 -0.041883465473
  1488. C 4.550253634343 -3.687896681995 0.445425475162
  1489. C 3.383937283852 -2.939886304733 0.495732946527
  1490. H 2.479459742059 -3.383907865036 0.892553496555
  1491. H 4.572399384423 -0.019722488114 -0.745382517353
  1492. H 6.637740906189 -1.350317556865 -0.843706412020
  1493. H 6.631450756868 -3.703617130105 -0.078432855326
  1494. H 4.545297202394 -4.710502237448 0.794537195433
  1495. C -2.120018233751 3.923298022323 0.114960419408
  1496. S -2.641748155907 5.501815340400 0.023096187833
  1497. N -2.984466578932 2.880172090225 0.216106195290
  1498. N -0.808698154876 3.583635493348 0.099494375462
  1499. H -0.121681740794 4.322106603897 0.031402880567
  1500. H -0.502106638063 2.622311515942 0.155298785520
  1501. H -3.972683563707 3.088602922803 0.237678115942
  1502. H -2.683528095558 1.918239110161 0.271396632315
  1503.  
  1504. gradient() will perform analytic gradient computation.
  1505. SCF Algorithm Type (re)set to DF.
  1506.  
  1507. *** tstart() called on michal-Lenovo-G780
  1508. *** at Wed Jan 18 01:34:05 2017
  1509.  
  1510.  
  1511. ---------------------------------------------------------
  1512. SCF
  1513. by Justin Turney, Rob Parrish, and Andy Simmonett
  1514. RHF Reference
  1515. 8 Threads, 11000 MiB Core
  1516. ---------------------------------------------------------
  1517.  
  1518. ==> Geometry <==
  1519.  
  1520. Molecular point group: c1
  1521. Full point group: C1
  1522.  
  1523. Geometry (in Angstrom), charge = 0, multiplicity = 1:
  1524.  
  1525. Center X Y Z Mass
  1526. ------------ ----------------- ----------------- ----------------- -----------------
  1527. C -3.810447922207 -0.725703194660 -0.162268597502 12.000000000000
  1528. C -3.982974471483 -2.098128058783 -0.252280508341 12.000000000000
  1529. C -2.841602301266 -2.880992236803 -0.247764235312 12.000000000000
  1530. N -1.621659020248 -2.351885425068 -0.155901296106 14.003074004780
  1531. C -1.571001170957 -1.018723144995 -0.069000030090 12.000000000000
  1532. N -2.604389501159 -0.169780677727 -0.070493403299 14.003074004780
  1533. C -0.221679199629 -0.398002138823 0.044586523757 12.000000000000
  1534. O -0.120816381130 0.813343969113 0.187660690972 15.994914619560
  1535. C 0.929207539474 -1.301778053977 -0.015903316565 12.000000000000
  1536. C 2.168371684988 -0.806482648032 0.097534080921 12.000000000000
  1537. H 0.745361799570 -2.354623538221 -0.160340859203 1.007825032070
  1538. H -4.649742020529 -0.042009855136 -0.163435716373 1.007825032070
  1539. H -4.963093434999 -2.536602145355 -0.326276639523 1.007825032070
  1540. H -2.889490452533 -3.960306984054 -0.317206084814 1.007825032070
  1541. C 3.376904187536 -1.614112162512 0.060056427560 12.000000000000
  1542. H 2.291969755112 0.264131851062 0.220066026854 1.007825032070
  1543. C 4.563430463205 -1.048151461484 -0.411562578612 12.000000000000
  1544. C 5.727729005068 -1.798582975594 -0.470725553291 12.000000000000
  1545. C 5.723167877747 -3.120911639524 -0.041883465473 12.000000000000
  1546. C 4.550253634343 -3.687896681995 0.445425475162 12.000000000000
  1547. C 3.383937283852 -2.939886304733 0.495732946527 12.000000000000
  1548. H 2.479459742059 -3.383907865036 0.892553496555 1.007825032070
  1549. H 4.572399384423 -0.019722488114 -0.745382517353 1.007825032070
  1550. H 6.637740906189 -1.350317556865 -0.843706412020 1.007825032070
  1551. H 6.631450756868 -3.703617130105 -0.078432855326 1.007825032070
  1552. H 4.545297202394 -4.710502237448 0.794537195433 1.007825032070
  1553. C -2.120018233751 3.923298022323 0.114960419408 12.000000000000
  1554. S -2.641748155907 5.501815340400 0.023096187833 31.972070999000
  1555. N -2.984466578932 2.880172090225 0.216106195290 14.003074004780
  1556. N -0.808698154876 3.583635493348 0.099494375462 14.003074004780
  1557. H -0.121681740794 4.322106603897 0.031402880567 1.007825032070
  1558. H -0.502106638063 2.622311515942 0.155298785520 1.007825032070
  1559. H -3.972683563707 3.088602922803 0.237678115942 1.007825032070
  1560. H -2.683528095558 1.918239110161 0.271396632315 1.007825032070
  1561.  
  1562. Running in c1 symmetry.
  1563.  
  1564. Rotational constants: A = 0.01300 B = 0.00428 C = 0.00324 [cm^-1]
  1565. Rotational constants: A = 389.77836 B = 128.23118 C = 97.10770 [MHz]
  1566. Nuclear repulsion = 1449.392187293546613
  1567.  
  1568. Charge = 0
  1569. Multiplicity = 1
  1570. Electrons = 150
  1571. Nalpha = 75
  1572. Nbeta = 75
  1573.  
  1574. ==> Algorithm <==
  1575.  
  1576. SCF Algorithm Type is DF.
  1577. DIIS enabled.
  1578. MOM disabled.
  1579. Fractional occupation disabled.
  1580. Guess Type is READ.
  1581. Energy threshold = 1.00e-10
  1582. Density threshold = 1.00e-10
  1583. Integral threshold = 0.00e+00
  1584.  
  1585. ==> Primary Basis <==
  1586.  
  1587. Basis Set: AUG-CC-PVTZ
  1588. Number of shells: 408
  1589. Number of basis function: 1246
  1590. Number of Cartesian functions: 1454
  1591. Spherical Harmonics?: true
  1592. Max angular momentum: 3
  1593.  
  1594. ==> Pre-Iterations <==
  1595.  
  1596. -------------------------------------------------------
  1597. Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
  1598. -------------------------------------------------------
  1599. A 1246 1246 0 0 0 0
  1600. -------------------------------------------------------
  1601. Total 1246 1246 75 75 75 0
  1602. -------------------------------------------------------
  1603.  
  1604. ==> Integral Setup <==
  1605.  
  1606. ==> DFJK: Density-Fitted J/K Matrices <==
  1607.  
  1608. J tasked: Yes
  1609. K tasked: Yes
  1610. wK tasked: No
  1611. OpenMP threads: 8
  1612. Integrals threads: 8
  1613. Memory (MB): 7867
  1614. Algorithm: Disk
  1615. Integral Cache: NONE
  1616. Schwarz Cutoff: 1E-12
  1617. Fitting Condition: 1E-12
  1618.  
  1619. => Auxiliary Basis Set <=
  1620.  
  1621. Basis Set:
  1622. Number of shells: 808
  1623. Number of basis function: 2766
  1624. Number of Cartesian functions: 3439
  1625. Spherical Harmonics?: true
  1626. Max angular momentum: 4
  1627.  
  1628. Minimum eigenvalue in the overlap matrix is 3.6793988045E-07.
  1629. Using Symmetric Orthogonalization.
  1630. SCF Guess: Reading in previously saved MOs, projecting if necessary.
  1631.  
  1632. Using orbitals from previous SCF, no projection.
  1633. Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
  1634. A
  1635. DOCC [ 75 ]
  1636.  
  1637. ==> Iterations <==
  1638.  
  1639. Total Energy Delta E RMS |[F,P]|
  1640.  
  1641. @DF-RHF iter 0: -1228.83520910866582 -1.22884e+03 4.82261e-04
  1642. @DF-RHF iter 1: -1228.80610578206779 2.91033e-02 7.40402e-05
  1643. @DF-RHF iter 2: -1228.81227943138811 -6.17365e-03 3.78312e-05 DIIS
  1644. @DF-RHF iter 3: -1228.81359240849179 -1.31298e-03 1.39276e-05 DIIS
  1645. @DF-RHF iter 4: -1228.81392484797470 -3.32439e-04 3.96833e-06 DIIS
  1646. @DF-RHF iter 5: -1228.81395690629688 -3.20583e-05 1.80943e-06 DIIS
  1647. @DF-RHF iter 6: -1228.81396537173987 -8.46544e-06 7.21405e-07 DIIS
  1648. @DF-RHF iter 7: -1228.81396677893827 -1.40720e-06 2.95528e-07 DIIS
  1649. @DF-RHF iter 8: -1228.81396701887934 -2.39941e-07 1.17157e-07 DIIS
  1650. @DF-RHF iter 9: -1228.81396705516863 -3.62893e-08 4.85681e-08 DIIS
  1651. @DF-RHF iter 10: -1228.81396706100713 -5.83850e-09 1.87129e-08 DIIS
  1652. @DF-RHF iter 11: -1228.81396706193073 -9.23592e-10 7.40121e-09 DIIS
  1653. @DF-RHF iter 12: -1228.81396706206033 -1.29603e-10 3.26853e-09 DIIS
  1654. @DF-RHF iter 13: -1228.81396706209534 -3.50155e-11 1.44065e-09 DIIS
  1655. @DF-RHF iter 14: -1228.81396706210353 -8.18545e-12 7.13218e-10 DIIS
  1656. @DF-RHF iter 15: -1228.81396706210262 9.09495e-13 3.07050e-10 DIIS
  1657. @DF-RHF iter 16: -1228.81396706210217 4.54747e-13 1.27229e-10 DIIS
  1658. @DF-RHF iter 17: -1228.81396706210944 -7.27596e-12 5.86260e-11 DIIS
  1659.  
  1660. ==> Post-Iterations <==
  1661.  
  1662. Orbital Energies (a.u.)
  1663. -----------------------
  1664.  
  1665. Doubly Occupied:
  1666.  
  1667. 1A -91.853060 2A -20.570666 3A -15.614811
  1668. 4A -15.613256 5A -15.561823 6A -15.557575
  1669. 7A -11.363402 8A -11.353405 9A -11.344461
  1670. 10A -11.332480 11A -11.332056 12A -11.283850
  1671. 13A -11.281384 14A -11.263764 15A -11.257231
  1672. 16A -11.257029 17A -11.255933 18A -11.253169
  1673. 19A -11.252656 20A -11.247131 21A -8.857013
  1674. 22A -6.538778 23A -6.536703 24A -6.536206
  1675. 25A -1.415900 26A -1.352243 27A -1.265769
  1676. 28A -1.238054 29A -1.185482 30A -1.151785
  1677. 31A -1.124201 32A -1.106742 33A -1.040049
  1678. 34A -1.033516 35A -0.969364 36A -0.942702
  1679. 37A -0.935087 38A -0.893547 39A -0.853047
  1680. 40A -0.832897 41A -0.788771 42A -0.783229
  1681. 43A -0.753110 44A -0.744246 45A -0.724829
  1682. 46A -0.712873 47A -0.696297 48A -0.693737
  1683. 49A -0.661955 50A -0.661345 51A -0.645202
  1684. 52A -0.633856 53A -0.630213 54A -0.628353
  1685. 55A -0.619038 56A -0.609307 57A -0.605584
  1686. 58A -0.568051 59A -0.562378 60A -0.540407
  1687. 61A -0.531626 62A -0.526600 63A -0.520481
  1688. 64A -0.511843 65A -0.479594 66A -0.461680
  1689. 67A -0.460739 68A -0.447256 69A -0.425055
  1690. 70A -0.409978 71A -0.393707 72A -0.359111
  1691. 73A -0.334035 74A -0.291843 75A -0.290961
  1692.  
  1693. Virtual:
  1694.  
  1695. 76A 0.008380 77A 0.011868 78A 0.019560
  1696. 79A 0.024601 80A 0.030028 81A 0.033801
  1697. 82A 0.038696 83A 0.042674 84A 0.046184
  1698. 85A 0.049951 86A 0.050853 87A 0.060165
  1699. 88A 0.062029 89A 0.065371 90A 0.067766
  1700. 91A 0.072832 92A 0.074473 93A 0.082471
  1701. 94A 0.085471 95A 0.088143 96A 0.090901
  1702. 97A 0.092796 98A 0.094869 99A 0.097185
  1703. 100A 0.100388 101A 0.102863 102A 0.106062
  1704. 103A 0.106660 104A 0.110433 105A 0.112492
  1705. 106A 0.114769 107A 0.116548 108A 0.117475
  1706. 109A 0.122327 110A 0.125043 111A 0.128378
  1707. 112A 0.128998 113A 0.130881 114A 0.133819
  1708. 115A 0.136757 116A 0.138090 117A 0.141050
  1709. 118A 0.141687 119A 0.144326 120A 0.146098
  1710. 121A 0.149440 122A 0.152046 123A 0.157997
  1711. 124A 0.159985 125A 0.161982 126A 0.164338
  1712. 127A 0.171074 128A 0.173315 129A 0.175581
  1713. 130A 0.176977 131A 0.178942 132A 0.180894
  1714. 133A 0.186596 134A 0.188032 135A 0.191220
  1715. 136A 0.195864 137A 0.197176 138A 0.202794
  1716. 139A 0.204782 140A 0.208715 141A 0.213175
  1717. 142A 0.214676 143A 0.220272 144A 0.224802
  1718. 145A 0.225320 146A 0.227980 147A 0.229230
  1719. 148A 0.232664 149A 0.236709 150A 0.237390
  1720. 151A 0.243337 152A 0.245342 153A 0.246868
  1721. 154A 0.252056 155A 0.252632 156A 0.257214
  1722. 157A 0.258681 158A 0.260218 159A 0.265107
  1723. 160A 0.267702 161A 0.269351 162A 0.272507
  1724. 163A 0.274445 164A 0.277273 165A 0.282932
  1725. 166A 0.287142 167A 0.289763 168A 0.292192
  1726. 169A 0.293025 170A 0.295386 171A 0.299784
  1727. 172A 0.301713 173A 0.303278 174A 0.306803
  1728. 175A 0.307543 176A 0.311340 177A 0.313520
  1729. 178A 0.314623 179A 0.317993 180A 0.320500
  1730. 181A 0.322323 182A 0.324258 183A 0.327241
  1731. 184A 0.328483 185A 0.334326 186A 0.339929
  1732. 187A 0.342137 188A 0.346667 189A 0.348400
  1733. 190A 0.349557 191A 0.353097 192A 0.353743
  1734. 193A 0.355385 194A 0.362163 195A 0.363827
  1735. 196A 0.367497 197A 0.369321 198A 0.374201
  1736. 199A 0.375510 200A 0.380102 201A 0.382969
  1737. 202A 0.387749 203A 0.389767 204A 0.394634
  1738. 205A 0.397152 206A 0.397724 207A 0.400358
  1739. 208A 0.401401 209A 0.404114 210A 0.407979
  1740. 211A 0.411540 212A 0.413996 213A 0.416752
  1741. 214A 0.417893 215A 0.420684 216A 0.423266
  1742. 217A 0.427678 218A 0.431442 219A 0.434741
  1743. 220A 0.436818 221A 0.439758 222A 0.442041
  1744. 223A 0.444529 224A 0.446112 225A 0.447532
  1745. 226A 0.449192 227A 0.451692 228A 0.452924
  1746. 229A 0.457192 230A 0.460009 231A 0.460610
  1747. 232A 0.462508 233A 0.465048 234A 0.465733
  1748. 235A 0.469901 236A 0.470827 237A 0.474376
  1749. 238A 0.478053 239A 0.478780 240A 0.480338
  1750. 241A 0.484558 242A 0.487828 243A 0.491369
  1751. 244A 0.491620 245A 0.496906 246A 0.497646
  1752. 247A 0.501163 248A 0.504638 249A 0.507410
  1753. 250A 0.508119 251A 0.510869 252A 0.512211
  1754. 253A 0.515511 254A 0.517579 255A 0.519109
  1755. 256A 0.521239 257A 0.521488 258A 0.524558
  1756. 259A 0.524798 260A 0.526873 261A 0.532311
  1757. 262A 0.537393 263A 0.538643 264A 0.542611
  1758. 265A 0.545704 266A 0.547326 267A 0.548580
  1759. 268A 0.551563 269A 0.554948 270A 0.560790
  1760. 271A 0.562329 272A 0.566901 273A 0.569544
  1761. 274A 0.572870 275A 0.575873 276A 0.578932
  1762. 277A 0.583873 278A 0.585815 279A 0.589338
  1763. 280A 0.591512 281A 0.593818 282A 0.594916
  1764. 283A 0.601347 284A 0.604851 285A 0.607305
  1765. 286A 0.610410 287A 0.612588 288A 0.616319
  1766. 289A 0.621783 290A 0.625155 291A 0.631696
  1767. 292A 0.634813 293A 0.637711 294A 0.639626
  1768. 295A 0.646627 296A 0.652870 297A 0.654397
  1769. 298A 0.658975 299A 0.664916 300A 0.667007
  1770. 301A 0.668983 302A 0.672682 303A 0.676670
  1771. 304A 0.680083 305A 0.683951 306A 0.685648
  1772. 307A 0.690348 308A 0.697562 309A 0.702113
  1773. 310A 0.702596 311A 0.705814 312A 0.708295
  1774. 313A 0.713071 314A 0.714580 315A 0.720152
  1775. 316A 0.724358 317A 0.726569 318A 0.728572
  1776. 319A 0.733842 320A 0.736648 321A 0.739444
  1777. 322A 0.742561 323A 0.747589 324A 0.749885
  1778. 325A 0.757885 326A 0.760208 327A 0.763042
  1779. 328A 0.764201 329A 0.768259 330A 0.769364
  1780. 331A 0.777136 332A 0.780679 333A 0.781280
  1781. 334A 0.783852 335A 0.785276 336A 0.789486
  1782. 337A 0.793004 338A 0.800271 339A 0.803834
  1783. 340A 0.810566 341A 0.811182 342A 0.816369
  1784. 343A 0.822686 344A 0.828470 345A 0.832367
  1785. 346A 0.837130 347A 0.840815 348A 0.841678
  1786. 349A 0.845409 350A 0.849663 351A 0.854690
  1787. 352A 0.859607 353A 0.860203 354A 0.863293
  1788. 355A 0.866732 356A 0.867853 357A 0.870676
  1789. 358A 0.873567 359A 0.876176 360A 0.878344
  1790. 361A 0.878979 362A 0.882005 363A 0.886576
  1791. 364A 0.888728 365A 0.891062 366A 0.897504
  1792. 367A 0.899087 368A 0.903435 369A 0.905912
  1793. 370A 0.908814 371A 0.911224 372A 0.913096
  1794. 373A 0.919126 374A 0.921402 375A 0.925591
  1795. 376A 0.926044 377A 0.930341 378A 0.932408
  1796. 379A 0.933726 380A 0.939121 381A 0.939997
  1797. 382A 0.942361 383A 0.943625 384A 0.949383
  1798. 385A 0.954634 386A 0.956187 387A 0.959842
  1799. 388A 0.962503 389A 0.964208 390A 0.970358
  1800. 391A 0.970608 392A 0.973568 393A 0.980057
  1801. 394A 0.984023 395A 0.985895 396A 0.987823
  1802. 397A 0.989793 398A 0.997725 399A 0.999414
  1803. 400A 1.003020 401A 1.003726 402A 1.007259
  1804. 403A 1.010530 404A 1.012329 405A 1.015034
  1805. 406A 1.020655 407A 1.022134 408A 1.026817
  1806. 409A 1.030310 410A 1.032623 411A 1.035487
  1807. 412A 1.039057 413A 1.040857 414A 1.041913
  1808. 415A 1.046000 416A 1.049793 417A 1.051280
  1809. 418A 1.055797 419A 1.060752 420A 1.065715
  1810. 421A 1.068850 422A 1.069336 423A 1.072869
  1811. 424A 1.075505 425A 1.077479 426A 1.079994
  1812. 427A 1.083061 428A 1.088392 429A 1.091554
  1813. 430A 1.092426 431A 1.097450 432A 1.098083
  1814. 433A 1.101478 434A 1.105017 435A 1.108644
  1815. 436A 1.111974 437A 1.114213 438A 1.118394
  1816. 439A 1.121549 440A 1.126025 441A 1.130423
  1817. 442A 1.132198 443A 1.137332 444A 1.143879
  1818. 445A 1.147052 446A 1.149667 447A 1.151603
  1819. 448A 1.153934 449A 1.155158 450A 1.158007
  1820. 451A 1.161235 452A 1.166198 453A 1.170461
  1821. 454A 1.172492 455A 1.175739 456A 1.176686
  1822. 457A 1.180462 458A 1.183032 459A 1.186536
  1823. 460A 1.187290 461A 1.191016 462A 1.191857
  1824. 463A 1.196467 464A 1.198630 465A 1.199142
  1825. 466A 1.207028 467A 1.209879 468A 1.212416
  1826. 469A 1.217188 470A 1.219159 471A 1.223782
  1827. 472A 1.225928 473A 1.230030 474A 1.232637
  1828. 475A 1.239068 476A 1.241715 477A 1.242428
  1829. 478A 1.245810 479A 1.250306 480A 1.253199
  1830. 481A 1.256212 482A 1.264716 483A 1.267424
  1831. 484A 1.276245 485A 1.279160 486A 1.280875
  1832. 487A 1.283746 488A 1.284069 489A 1.288485
  1833. 490A 1.292554 491A 1.293737 492A 1.295061
  1834. 493A 1.309069 494A 1.309824 495A 1.315933
  1835. 496A 1.320423 497A 1.326136 498A 1.328510
  1836. 499A 1.333439 500A 1.339142 501A 1.342734
  1837. 502A 1.346132 503A 1.350295 504A 1.359767
  1838. 505A 1.363476 506A 1.367906 507A 1.369236
  1839. 508A 1.373981 509A 1.379251 510A 1.379823
  1840. 511A 1.383581 512A 1.395511 513A 1.397033
  1841. 514A 1.400046 515A 1.402786 516A 1.406411
  1842. 517A 1.411849 518A 1.415134 519A 1.421470
  1843. 520A 1.428583 521A 1.429455 522A 1.433089
  1844. 523A 1.436907 524A 1.441727 525A 1.443373
  1845. 526A 1.447315 527A 1.455034 528A 1.460789
  1846. 529A 1.462409 530A 1.468875 531A 1.473377
  1847. 532A 1.477860 533A 1.481900 534A 1.485848
  1848. 535A 1.491718 536A 1.495271 537A 1.499022
  1849. 538A 1.504328 539A 1.505800 540A 1.507813
  1850. 541A 1.512651 542A 1.519735 543A 1.521068
  1851. 544A 1.524866 545A 1.527403 546A 1.530769
  1852. 547A 1.538102 548A 1.540224 549A 1.546109
  1853. 550A 1.548801 551A 1.552709 552A 1.558765
  1854. 553A 1.566583 554A 1.571232 555A 1.574867
  1855. 556A 1.576893 557A 1.582320 558A 1.586705
  1856. 559A 1.589272 560A 1.600067 561A 1.607157
  1857. 562A 1.613079 563A 1.619526 564A 1.622045
  1858. 565A 1.629905 566A 1.631611 567A 1.637929
  1859. 568A 1.643935 569A 1.652002 570A 1.658572
  1860. 571A 1.660764 572A 1.666330 573A 1.674045
  1861. 574A 1.675008 575A 1.677352 576A 1.680552
  1862. 577A 1.689182 578A 1.692627 579A 1.701379
  1863. 580A 1.704192 581A 1.709728 582A 1.711842
  1864. 583A 1.712652 584A 1.724003 585A 1.727555
  1865. 586A 1.733283 587A 1.738031 588A 1.742456
  1866. 589A 1.746795 590A 1.760906 591A 1.762059
  1867. 592A 1.765048 593A 1.771838 594A 1.779700
  1868. 595A 1.780481 596A 1.785616 597A 1.789902
  1869. 598A 1.797799 599A 1.801614 600A 1.812235
  1870. 601A 1.814091 602A 1.821026 603A 1.824262
  1871. 604A 1.833327 605A 1.835894 606A 1.838895
  1872. 607A 1.841301 608A 1.848780 609A 1.854212
  1873. 610A 1.862296 611A 1.865446 612A 1.872514
  1874. 613A 1.873787 614A 1.881097 615A 1.887737
  1875. 616A 1.893514 617A 1.898396 618A 1.904884
  1876. 619A 1.906686 620A 1.910040 621A 1.918127
  1877. 622A 1.919935 623A 1.928569 624A 1.933230
  1878. 625A 1.941489 626A 1.946203 627A 1.948569
  1879. 628A 1.953291 629A 1.957734 630A 1.966634
  1880. 631A 1.972332 632A 1.977479 633A 1.983284
  1881. 634A 1.987726 635A 1.994834 636A 1.998125
  1882. 637A 2.001230 638A 2.003124 639A 2.009249
  1883. 640A 2.012700 641A 2.015534 642A 2.018800
  1884. 643A 2.024626 644A 2.032326 645A 2.035939
  1885. 646A 2.037580 647A 2.043881 648A 2.054073
  1886. 649A 2.061594 650A 2.065961 651A 2.072031
  1887. 652A 2.075934 653A 2.080176 654A 2.086824
  1888. 655A 2.094919 656A 2.095487 657A 2.099578
  1889. 658A 2.103449 659A 2.109451 660A 2.114431
  1890. 661A 2.117900 662A 2.123498 663A 2.132300
  1891. 664A 2.137328 665A 2.138973 666A 2.148332
  1892. 667A 2.150551 668A 2.160727 669A 2.162774
  1893. 670A 2.168132 671A 2.177632 672A 2.178789
  1894. 673A 2.186465 674A 2.194620 675A 2.198455
  1895. 676A 2.200846 677A 2.204991 678A 2.206258
  1896. 679A 2.216266 680A 2.216966 681A 2.223306
  1897. 682A 2.228107 683A 2.232131 684A 2.241786
  1898. 685A 2.246364 686A 2.251764 687A 2.259243
  1899. 688A 2.263784 689A 2.264528 690A 2.271252
  1900. 691A 2.286024 692A 2.290048 693A 2.291475
  1901. 694A 2.299389 695A 2.305281 696A 2.311705
  1902. 697A 2.318120 698A 2.321724 699A 2.329144
  1903. 700A 2.336866 701A 2.344103 702A 2.344822
  1904. 703A 2.352131 704A 2.353525 705A 2.359094
  1905. 706A 2.363102 707A 2.371008 708A 2.373242
  1906. 709A 2.375150 710A 2.381444 711A 2.385689
  1907. 712A 2.391727 713A 2.402646 714A 2.410642
  1908. 715A 2.415892 716A 2.423946 717A 2.430727
  1909. 718A 2.439561 719A 2.444638 720A 2.451327
  1910. 721A 2.453869 722A 2.464734 723A 2.476885
  1911. 724A 2.480940 725A 2.486698 726A 2.491578
  1912. 727A 2.499971 728A 2.509724 729A 2.513328
  1913. 730A 2.515475 731A 2.516354 732A 2.529012
  1914. 733A 2.540073 734A 2.547768 735A 2.556057
  1915. 736A 2.562739 737A 2.570034 738A 2.573928
  1916. 739A 2.577541 740A 2.578766 741A 2.586186
  1917. 742A 2.595010 743A 2.599895 744A 2.602706
  1918. 745A 2.613555 746A 2.625045 747A 2.627040
  1919. 748A 2.634906 749A 2.644143 750A 2.647491
  1920. 751A 2.655456 752A 2.656417 753A 2.675114
  1921. 754A 2.678919 755A 2.687780 756A 2.690754
  1922. 757A 2.704037 758A 2.713757 759A 2.724587
  1923. 760A 2.734846 761A 2.743863 762A 2.750577
  1924. 763A 2.751752 764A 2.757345 765A 2.773055
  1925. 766A 2.781457 767A 2.799218 768A 2.800292
  1926. 769A 2.805545 770A 2.807868 771A 2.815394
  1927. 772A 2.828211 773A 2.833749 774A 2.837461
  1928. 775A 2.850558 776A 2.854847 777A 2.868910
  1929. 778A 2.879506 779A 2.897511 780A 2.901684
  1930. 781A 2.909391 782A 2.922329 783A 2.939817
  1931. 784A 2.951238 785A 2.960366 786A 2.965724
  1932. 787A 2.993040 788A 2.995337 789A 3.005822
  1933. 790A 3.014887 791A 3.034459 792A 3.048813
  1934. 793A 3.055780 794A 3.075508 795A 3.084815
  1935. 796A 3.090272 797A 3.101180 798A 3.109119
  1936. 799A 3.120216 800A 3.136077 801A 3.152998
  1937. 802A 3.161639 803A 3.168520 804A 3.184172
  1938. 805A 3.188691 806A 3.196588 807A 3.207258
  1939. 808A 3.212588 809A 3.221282 810A 3.230803
  1940. 811A 3.241384 812A 3.243235 813A 3.264250
  1941. 814A 3.271460 815A 3.279006 816A 3.288821
  1942. 817A 3.299063 818A 3.301591 819A 3.311322
  1943. 820A 3.319591 821A 3.322618 822A 3.335428
  1944. 823A 3.337463 824A 3.342441 825A 3.355864
  1945. 826A 3.357726 827A 3.366577 828A 3.369115
  1946. 829A 3.388790 830A 3.393505 831A 3.397976
  1947. 832A 3.407520 833A 3.409945 834A 3.417265
  1948. 835A 3.424450 836A 3.433015 837A 3.442208
  1949. 838A 3.444755 839A 3.452915 840A 3.467448
  1950. 841A 3.473589 842A 3.480420 843A 3.487461
  1951. 844A 3.495364 845A 3.498269 846A 3.502316
  1952. 847A 3.512328 848A 3.517068 849A 3.527138
  1953. 850A 3.530904 851A 3.532905 852A 3.539661
  1954. 853A 3.546662 854A 3.554823 855A 3.564941
  1955. 856A 3.570491 857A 3.573041 858A 3.579939
  1956. 859A 3.589739 860A 3.598325 861A 3.604549
  1957. 862A 3.610647 863A 3.613485 864A 3.625751
  1958. 865A 3.633544 866A 3.642181 867A 3.659391
  1959. 868A 3.664159 869A 3.665397 870A 3.670364
  1960. 871A 3.678857 872A 3.685675 873A 3.686961
  1961. 874A 3.697010 875A 3.706864 876A 3.711085
  1962. 877A 3.721895 878A 3.730678 879A 3.743700
  1963. 880A 3.751958 881A 3.758004 882A 3.764337
  1964. 883A 3.767178 884A 3.776978 885A 3.786767
  1965. 886A 3.789884 887A 3.803371 888A 3.812604
  1966. 889A 3.817016 890A 3.823805 891A 3.827446
  1967. 892A 3.833367 893A 3.839724 894A 3.841914
  1968. 895A 3.847986 896A 3.854148 897A 3.860804
  1969. 898A 3.862197 899A 3.866133 900A 3.875865
  1970. 901A 3.886479 902A 3.888109 903A 3.893908
  1971. 904A 3.897963 905A 3.900620 906A 3.908311
  1972. 907A 3.916461 908A 3.925914 909A 3.929193
  1973. 910A 3.930177 911A 3.939258 912A 3.949891
  1974. 913A 3.952611 914A 3.954728 915A 3.959976
  1975. 916A 3.969766 917A 3.978077 918A 3.980440
  1976. 919A 3.983564 920A 3.991726 921A 3.999273
  1977. 922A 3.999896 923A 4.009311 924A 4.017912
  1978. 925A 4.022304 926A 4.027948 927A 4.037318
  1979. 928A 4.042347 929A 4.045163 930A 4.057941
  1980. 931A 4.068137 932A 4.080309 933A 4.081295
  1981. 934A 4.094669 935A 4.098382 936A 4.108815
  1982. 937A 4.112263 938A 4.116790 939A 4.121213
  1983. 940A 4.129100 941A 4.141475 942A 4.147319
  1984. 943A 4.149863 944A 4.155704 945A 4.158122
  1985. 946A 4.163692 947A 4.166797 948A 4.175086
  1986. 949A 4.186586 950A 4.187178 951A 4.195786
  1987. 952A 4.198696 953A 4.209280 954A 4.216058
  1988. 955A 4.218845 956A 4.224889 957A 4.232555
  1989. 958A 4.233748 959A 4.246211 960A 4.247168
  1990. 961A 4.254901 962A 4.263488 963A 4.267623
  1991. 964A 4.274973 965A 4.280662 966A 4.289038
  1992. 967A 4.296586 968A 4.302362 969A 4.305387
  1993. 970A 4.309438 971A 4.319903 972A 4.327066
  1994. 973A 4.335548 974A 4.341221 975A 4.349907
  1995. 976A 4.357030 977A 4.359149 978A 4.367369
  1996. 979A 4.382009 980A 4.385377 981A 4.397624
  1997. 982A 4.402313 983A 4.406073 984A 4.409527
  1998. 985A 4.411407 986A 4.422487 987A 4.427201
  1999. 988A 4.431134 989A 4.433209 990A 4.440669
  2000. 991A 4.445347 992A 4.449638 993A 4.455077
  2001. 994A 4.461021 995A 4.470250 996A 4.477414
  2002. 997A 4.478026 998A 4.486002 999A 4.488965
  2003. 1000A 4.493277 1001A 4.496724 1002A 4.506167
  2004. 1003A 4.509532 1004A 4.512935 1005A 4.520341
  2005. 1006A 4.530889 1007A 4.544798 1008A 4.547673
  2006. 1009A 4.556617 1010A 4.567264 1011A 4.572817
  2007. 1012A 4.583964 1013A 4.588166 1014A 4.601139
  2008. 1015A 4.613357 1016A 4.631397 1017A 4.637215
  2009. 1018A 4.642129 1019A 4.645541 1020A 4.667894
  2010. 1021A 4.689844 1022A 4.693933 1023A 4.697688
  2011. 1024A 4.705998 1025A 4.721463 1026A 4.733436
  2012. 1027A 4.734051 1028A 4.741560 1029A 4.744968
  2013. 1030A 4.756033 1031A 4.764470 1032A 4.766907
  2014. 1033A 4.780898 1034A 4.786910 1035A 4.787961
  2015. 1036A 4.794883 1037A 4.804288 1038A 4.811398
  2016. 1039A 4.821007 1040A 4.834867 1041A 4.844783
  2017. 1042A 4.845815 1043A 4.855185 1044A 4.873260
  2018. 1045A 4.876495 1046A 4.901488 1047A 4.909321
  2019. 1048A 4.913090 1049A 4.926022 1050A 4.931014
  2020. 1051A 4.937835 1052A 4.950841 1053A 4.955402
  2021. 1054A 4.963308 1055A 4.975652 1056A 4.982393
  2022. 1057A 4.993989 1058A 4.996970 1059A 5.000486
  2023. 1060A 5.007593 1061A 5.012975 1062A 5.025727
  2024. 1063A 5.031088 1064A 5.042498 1065A 5.050828
  2025. 1066A 5.060237 1067A 5.066170 1068A 5.075599
  2026. 1069A 5.079535 1070A 5.086942 1071A 5.097316
  2027. 1072A 5.103103 1073A 5.107915 1074A 5.113839
  2028. 1075A 5.116228 1076A 5.122009 1077A 5.124441
  2029. 1078A 5.144535 1079A 5.150591 1080A 5.159166
  2030. 1081A 5.169792 1082A 5.171247 1083A 5.178752
  2031. 1084A 5.196041 1085A 5.199829 1086A 5.208307
  2032. 1087A 5.224513 1088A 5.234239 1089A 5.244481
  2033. 1090A 5.250141 1091A 5.273262 1092A 5.285950
  2034. 1093A 5.287614 1094A 5.297356 1095A 5.302820
  2035. 1096A 5.306512 1097A 5.322329 1098A 5.331385
  2036. 1099A 5.338184 1100A 5.345989 1101A 5.346906
  2037. 1102A 5.361130 1103A 5.383256 1104A 5.397104
  2038. 1105A 5.420088 1106A 5.431064 1107A 5.444648
  2039. 1108A 5.447737 1109A 5.460425 1110A 5.462798
  2040. 1111A 5.470852 1112A 5.474565 1113A 5.486409
  2041. 1114A 5.498223 1115A 5.509807 1116A 5.519646
  2042. 1117A 5.538667 1118A 5.544010 1119A 5.573721
  2043. 1120A 5.581187 1121A 5.586665 1122A 5.595634
  2044. 1123A 5.609153 1124A 5.614886 1125A 5.620547
  2045. 1126A 5.634524 1127A 5.639427 1128A 5.665337
  2046. 1129A 5.678500 1130A 5.683910 1131A 5.697107
  2047. 1132A 5.699060 1133A 5.709695 1134A 5.724180
  2048. 1135A 5.750510 1136A 5.761898 1137A 5.767823
  2049. 1138A 5.777622 1139A 5.784058 1140A 5.791266
  2050. 1141A 5.810691 1142A 5.813183 1143A 5.817877
  2051. 1144A 5.821000 1145A 5.828408 1146A 5.851749
  2052. 1147A 5.861568 1148A 5.895991 1149A 5.912813
  2053. 1150A 5.918734 1151A 5.931259 1152A 5.954740
  2054. 1153A 5.958353 1154A 5.978811 1155A 5.994055
  2055. 1156A 6.005575 1157A 6.025828 1158A 6.074522
  2056. 1159A 6.095968 1160A 6.105338 1161A 6.115191
  2057. 1162A 6.132787 1163A 6.156528 1164A 6.162710
  2058. 1165A 6.172845 1166A 6.220105 1167A 6.239298
  2059. 1168A 6.251566 1169A 6.262253 1170A 6.268210
  2060. 1171A 6.293275 1172A 6.304018 1173A 6.309509
  2061. 1174A 6.338732 1175A 6.359299 1176A 6.366858
  2062. 1177A 6.402124 1178A 6.411601 1179A 6.440374
  2063. 1180A 6.480094 1181A 6.514140 1182A 6.518269
  2064. 1183A 6.575796 1184A 6.596042 1185A 6.616252
  2065. 1186A 6.640659 1187A 6.655092 1188A 6.689498
  2066. 1189A 6.696786 1190A 6.717956 1191A 6.742783
  2067. 1192A 6.754203 1193A 6.776231 1194A 6.785673
  2068. 1195A 6.801755 1196A 6.821674 1197A 6.845578
  2069. 1198A 6.854674 1199A 6.891395 1200A 6.896231
  2070. 1201A 6.955753 1202A 6.974024 1203A 7.005999
  2071. 1204A 7.037317 1205A 7.063064 1206A 7.080813
  2072. 1207A 7.117631 1208A 7.132462 1209A 7.161025
  2073. 1210A 7.195096 1211A 7.230501 1212A 7.294823
  2074. 1213A 7.299909 1214A 7.355750 1215A 7.394882
  2075. 1216A 7.437610 1217A 7.471359 1218A 7.542662
  2076. 1219A 7.559539 1220A 7.667951 1221A 7.765778
  2077. 1222A 7.777824 1223A 7.857532 1224A 7.882424
  2078. 1225A 8.126573 1226A 8.192796 1227A 8.478591
  2079. 1228A 15.808663 1229A 16.154965 1230A 16.231008
  2080. 1231A 16.417733 1232A 16.617067 1233A 17.296208
  2081. 1234A 17.626667 1235A 18.031932 1236A 19.081651
  2082. 1237A 19.168619 1238A 19.209557 1239A 19.433295
  2083. 1240A 19.537179 1241A 19.715117 1242A 19.833227
  2084. 1243A 20.241703 1244A 20.861026 1245A 21.617161
  2085. 1246A 21.825074
  2086.  
  2087. Final Occupation by Irrep:
  2088. A
  2089. DOCC [ 75 ]
  2090.  
  2091. Energy converged.
  2092.  
  2093. @DF-RHF Final Energy: -1228.81396706210944
  2094.  
  2095. => Energetics <=
  2096.  
  2097. Nuclear Repulsion Energy = 1449.3921872935466126
  2098. One-Electron Energy = -4559.6812706639666430
  2099. Two-Electron Energy = 1881.4751163083180927
  2100. DFT Exchange-Correlation Energy = 0.0000000000000000
  2101. Empirical Dispersion Energy = 0.0000000000000000
  2102. PCM Polarization Energy = 0.0000000000000000
  2103. EFP Energy = 0.0000000000000000
  2104. Total Energy = -1228.8139670621019377
  2105.  
  2106.  
  2107. Saving occupied orbitals to File 180.
  2108.  
  2109. *** tstop() called on michal-Lenovo-G780 at Wed Jan 18 03:08:53 2017
  2110. Module time:
  2111. user time = 4684.71 seconds = 78.08 minutes
  2112. system time = 354.95 seconds = 5.92 minutes
  2113. total time = 5688 seconds = 94.80 minutes
  2114. Total time:
  2115. user time = 37659.05 seconds = 627.65 minutes
  2116. system time = 1276.05 seconds = 21.27 minutes
  2117. total time = 23399 seconds = 389.98 minutes
  2118.  
  2119.  
  2120. Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
  2121.  
  2122. Properties computed using the SCF density matrix
  2123.  
  2124. Nuclear Dipole Moment: (a.u.)
  2125. X: 7.5665 Y: -9.0929 Z: -0.0286
  2126.  
  2127. Electronic Dipole Moment: (a.u.)
  2128. X: -6.8849 Y: 4.0818 Z: -0.0888
  2129.  
  2130. Dipole Moment: (a.u.)
  2131. X: 0.6816 Y: -5.0111 Z: -0.1174 Total: 5.0586
  2132.  
  2133. Dipole Moment: (Debye)
  2134. X: 1.7325 Y: -12.7370 Z: -0.2984 Total: 12.8578
  2135.  
  2136.  
  2137. //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  2138. // DFMP2 //
  2139. //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
  2140.  
  2141.  
  2142. *** tstart() called on michal-Lenovo-G780
  2143. *** at Wed Jan 18 03:08:53 2017
  2144.  
  2145.  
  2146. *** tstop() called on michal-Lenovo-G780 at Wed Jan 18 03:08:55 2017
  2147. Module time:
  2148. user time = 3.92 seconds = 0.07 minutes
  2149. system time = 0.01 seconds = 0.00 minutes
  2150. total time = 2 seconds = 0.03 minutes
  2151. Total time:
  2152. user time = 37663.37 seconds = 627.72 minutes
  2153. system time = 1276.07 seconds = 21.27 minutes
  2154. total time = 23401 seconds = 390.02 minutes
  2155. --------------------------------------------------------
  2156. DF-MP2
  2157. 2nd-Order Density-Fitted Moller-Plesset Theory
  2158. RMP2 Wavefunction, 8 Threads
  2159.  
  2160. Rob Parrish, Justin Turney, Andy Simmonett,
  2161. Ed Hohenstein, and C. David Sherrill
  2162. --------------------------------------------------------
  2163.  
  2164. => Auxiliary Basis Set <=
  2165.  
  2166. Basis Set:
  2167. Number of shells: 765
  2168. Number of basis function: 2805
  2169. Number of Cartesian functions: 3545
  2170. Spherical Harmonics?: true
  2171. Max angular momentum: 4
  2172.  
  2173. --------------------------------------------------------
  2174. NBF = 1246, NAUX = 2805
  2175. --------------------------------------------------------
  2176. CLASS FOCC OCC AOCC AVIR VIR FVIR
  2177. PAIRS 0 75 75 1171 1171 0
  2178. --------------------------------------------------------
  2179.  
  2180. DGAS Warning! /src/lib/libfock/apps.cc:80 is not currently checking restricted
  2181.  
  2182. ------------------------------------------------------------
  2183. CPHF
  2184. Rob Parrish
  2185. ------------------------------------------------------------
  2186.  
  2187. ==> Geometry <==
  2188.  
  2189. Molecular point group: c1
  2190. Full point group: C1
  2191.  
  2192. Geometry (in Angstrom), charge = 0, multiplicity = 1:
  2193.  
  2194. Center X Y Z Mass
  2195. ------------ ----------------- ----------------- ----------------- -----------------
  2196. C -3.810447922207 -0.725703194660 -0.162268597502 12.000000000000
  2197. C -3.982974471483 -2.098128058783 -0.252280508341 12.000000000000
  2198. C -2.841602301266 -2.880992236803 -0.247764235312 12.000000000000
  2199. N -1.621659020248 -2.351885425068 -0.155901296106 14.003074004780
  2200. C -1.571001170957 -1.018723144995 -0.069000030090 12.000000000000
  2201. N -2.604389501159 -0.169780677727 -0.070493403299 14.003074004780
  2202. C -0.221679199629 -0.398002138823 0.044586523757 12.000000000000
  2203. O -0.120816381130 0.813343969113 0.187660690972 15.994914619560
  2204. C 0.929207539474 -1.301778053977 -0.015903316565 12.000000000000
  2205. C 2.168371684988 -0.806482648032 0.097534080921 12.000000000000
  2206. H 0.745361799570 -2.354623538221 -0.160340859203 1.007825032070
  2207. H -4.649742020529 -0.042009855136 -0.163435716373 1.007825032070
  2208. H -4.963093434999 -2.536602145355 -0.326276639523 1.007825032070
  2209. H -2.889490452533 -3.960306984054 -0.317206084814 1.007825032070
  2210. C 3.376904187536 -1.614112162512 0.060056427560 12.000000000000
  2211. H 2.291969755112 0.264131851062 0.220066026854 1.007825032070
  2212. C 4.563430463205 -1.048151461484 -0.411562578612 12.000000000000
  2213. C 5.727729005068 -1.798582975594 -0.470725553291 12.000000000000
  2214. C 5.723167877747 -3.120911639524 -0.041883465473 12.000000000000
  2215. C 4.550253634343 -3.687896681995 0.445425475162 12.000000000000
  2216. C 3.383937283852 -2.939886304733 0.495732946527 12.000000000000
  2217. H 2.479459742059 -3.383907865036 0.892553496555 1.007825032070
  2218. H 4.572399384423 -0.019722488114 -0.745382517353 1.007825032070
  2219. H 6.637740906189 -1.350317556865 -0.843706412020 1.007825032070
  2220. H 6.631450756868 -3.703617130105 -0.078432855326 1.007825032070
  2221. H 4.545297202394 -4.710502237448 0.794537195433 1.007825032070
  2222. C -2.120018233751 3.923298022323 0.114960419408 12.000000000000
  2223. S -2.641748155907 5.501815340400 0.023096187833 31.972070999000
  2224. N -2.984466578932 2.880172090225 0.216106195290 14.003074004780
  2225. N -0.808698154876 3.583635493348 0.099494375462 14.003074004780
  2226. H -0.121681740794 4.322106603897 0.031402880567 1.007825032070
  2227. H -0.502106638063 2.622311515942 0.155298785520 1.007825032070
  2228. H -3.972683563707 3.088602922803 0.237678115942 1.007825032070
  2229. H -2.683528095558 1.918239110161 0.271396632315 1.007825032070
  2230.  
  2231. Nuclear repulsion = 1449.392187293546613
  2232. Reference energy = -1228.813967062109441
  2233.  
  2234. ==> Basis Set <==
  2235.  
  2236. Basis Set: AUG-CC-PVTZ
  2237. Number of shells: 408
  2238. Number of basis function: 1246
  2239. Number of Cartesian functions: 1454
  2240. Spherical Harmonics?: true
  2241. Max angular momentum: 3
  2242.  
  2243. ==> CGRSolver (by Rob Parrish) <==
  2244.  
  2245. Number of roots = 1
  2246. Preconditioning = JACOBI
  2247. Convergence cutoff = 1E-06
  2248. Maximum iterations = 100
  2249.  
  2250. ==> CPHFRHamiltonian (by Rob Parrish) <==
  2251.  
  2252. ==> DFJK: Density-Fitted J/K Matrices <==
  2253.  
  2254. J tasked: Yes
  2255. K tasked: Yes
  2256. wK tasked: No
  2257. OpenMP threads: 8
  2258. Integrals threads: 8
  2259. Memory (MB): 7867
  2260. Algorithm: Disk
  2261. Integral Cache: NONE
  2262. Schwarz Cutoff: 1E-12
  2263. Fitting Condition: 1E-12
  2264.  
  2265. => Auxiliary Basis Set <=
  2266.  
  2267. Basis Set:
  2268. Number of shells: 808
  2269. Number of basis function: 2766
  2270. Number of Cartesian functions: 3439
  2271. Spherical Harmonics?: true
  2272. Max angular momentum: 4
  2273.  
  2274. ==> CPHF Iterations <==
  2275.  
  2276. => Iterations <=
  2277.  
  2278. Iter Converged Remaining Residual
  2279. CGR 1 0 1 1.199E-01
  2280. CGR 2 0 1 4.187E-02
  2281. CGR 3 0 1 2.330E-02
  2282. CGR 4 0 1 9.524E-03
  2283. CGR 5 0 1 4.226E-03
  2284. CGR 6 0 1 1.980E-03
  2285. CGR 7 0 1 6.722E-04
  2286. CGR 8 0 1 2.853E-04
  2287. CGR 9 0 1 1.179E-04
  2288. CGR 10 0 1 5.189E-05
  2289. CGR 11 0 1 1.886E-05
  2290. CGR 12 0 1 5.731E-06
  2291. CGR 13 0 1 2.774E-06
  2292. CGR 14 0 1 1.319E-06
  2293. CGR 15 1 0 5.935E-07
  2294.  
  2295. CGRSolver converged.
  2296.  
  2297. ==> DFCorrGrad: Density-Fitted Correlated Gradients <==
  2298.  
  2299. OpenMP threads: 8
  2300. Integrals threads: 8
  2301. Memory (MB): 7867
  2302. Schwarz Cutoff: 0E+00
  2303. Fitting Condition: 1E-12
  2304.  
  2305. => Auxiliary Basis Set <=
  2306.  
  2307. Basis Set:
  2308. Number of shells: 808
  2309. Number of basis function: 2766
  2310. Number of Cartesian functions: 3439
  2311. Spherical Harmonics?: true
  2312. Max angular momentum: 4
  2313.  
  2314. -----------------------------------------------------------
  2315. ==================> DF-MP2 Energies <====================
  2316. -----------------------------------------------------------
  2317. Reference Energy = -1228.8139670621094410 [Eh]
  2318. Singles Energy = -0.0000000000000019 [Eh]
  2319. Same-Spin Energy = -0.9536362875316335 [Eh]
  2320. Opposite-Spin Energy = -2.8938421703522494 [Eh]
  2321. Correlation Energy = -3.8474784578838848 [Eh]
  2322. Total Energy = -1232.6614455199933218 [Eh]
  2323. -----------------------------------------------------------
  2324. ================> DF-SCS-MP2 Energies <==================
  2325. -----------------------------------------------------------
  2326. SCS Same-Spin Scale = 0.3333333333333333 [-]
  2327. SCS Opposite-Spin Scale = 1.2000000000000000 [-]
  2328. SCS Same-Spin Energy = -0.3178787625105445 [Eh]
  2329. SCS Opposite-Spin Energy = -3.4726106044226994 [Eh]
  2330. SCS Correlation Energy = -3.7904893669332456 [Eh]
  2331. SCS Total Energy = -1232.6044564290427843 [Eh]
  2332. -----------------------------------------------------------
  2333.  
  2334.  
  2335. -Total Gradient:
  2336. Atom X Y Z
  2337. ------ ----------------- ----------------- -----------------
  2338. 1 -0.000023851900 -0.001387100528 0.000283541523
  2339. 2 0.000378139182 -0.000345023792 0.000425487132
  2340. 3 -0.000880942374 0.001965543409 -0.000262798330
  2341. 4 0.003783995928 -0.004945221862 0.000246198004
  2342. 5 0.002286857483 -0.000737713377 0.000966686137
  2343. 6 -0.000483158427 0.006419151054 -0.002339126837
  2344. 7 -0.007390491597 0.000940381958 -0.001322373696
  2345. 8 -0.000885849071 0.002317965297 0.000389691204
  2346. 9 0.005686301587 -0.002188564171 -0.001539212171
  2347. 10 -0.007470929054 0.002997469255 0.000279602281
  2348. 11 -0.000059083233 -0.001582206877 -0.000003525406
  2349. 12 0.000211759273 0.001670991223 0.000128800333
  2350. 13 0.000383176269 0.000117203263 -0.000006534716
  2351. 14 0.001235727881 -0.001468870941 -0.000025579854
  2352. 15 0.002126495254 -0.003819426154 -0.000955516187
  2353. 16 0.001761338219 -0.000109935679 0.002052917532
  2354. 17 -0.001637576779 0.000617887910 -0.000936224226
  2355. 18 0.000154713101 0.000268617447 -0.000254915555
  2356. 19 0.000182623169 -0.000238109652 0.000180127321
  2357. 20 0.000560704537 -0.000618600289 0.000226548037
  2358. 21 -0.000342186286 0.003417076104 0.001031958945
  2359. 22 -0.001575508444 -0.001869012637 0.000588601254
  2360. 23 0.001048536818 0.000511950765 -0.000631035338
  2361. 24 0.000803681417 0.000831794052 -0.000439296028
  2362. 25 0.000413252861 -0.000194757513 -0.000032325275
  2363. 26 -0.000435635933 -0.000894253406 0.000291942429
  2364. 27 -0.002627591714 0.006352619193 -0.001333336409
  2365. 28 -0.000146767752 0.000793646179 0.000135009782
  2366. 29 0.000174559903 -0.004563088802 -0.000640788818
  2367. 30 0.002033984077 -0.002225195750 -0.000185422154
  2368. 31 0.008847534464 0.004425511538 -0.000482604867
  2369. 32 0.002870620777 -0.004405825785 0.000562164248
  2370. 33 -0.009224259513 -0.001657815971 0.000222740692
  2371. 34 -0.001760170107 -0.000397085692 0.003378599012
  2372.  
  2373.  
  2374. -----------------------------------------
  2375. OPTKING 2.0: for geometry optimizations
  2376. - R.A. King, Bethel University
  2377. -----------------------------------------
  2378.  
  2379. Previous internal coordinate definitions found.
  2380. ---Fragment 1 Geometry and Gradient---
  2381. C -7.2007030166 -1.3713802917 -0.3066432092
  2382. C -7.5267309454 -3.9648874228 -0.4767410694
  2383. C -5.3698501280 -5.4442863185 -0.4682065503
  2384. N -3.0644914292 -4.4444193493 -0.2946107534
  2385. C -2.9687619676 -1.9251077493 -0.1303911600
  2386. N -4.9215829006 -0.3208389836 -0.1332132264
  2387. C -0.4189129767 -0.7521150427 0.0842563191
  2388. O -0.2283098727 1.5369973535 0.3546273118
  2389. C 1.7559477702 -2.4600040078 -0.0300529129
  2390. C 4.0976286389 -1.5240313357 0.1843127016
  2391. H 1.4085296711 -4.4495936333 -0.3030003118
  2392. H -8.7867390074 -0.0793871211 -0.3088487443
  2393. H -9.3788873641 -4.7934833628 -0.6165734923
  2394. H -5.4603456189 -7.4838956020 -0.5994326280
  2395. C 6.3814240914 -3.0502299349 0.1134902006
  2396. H 4.3311951420 0.4991368615 0.4158645219
  2397. C 8.6236338019 -1.9807192080 -0.7777405601
  2398. C 10.8238391830 -3.3988292511 -0.8895423795
  2399. C 10.8152199015 -5.8976682836 -0.0791482792
  2400. C 8.5987332041 -6.9691147353 0.8417321607
  2401. C 6.3947147173 -5.5555799778 0.9367995040
  2402. H 4.6854998700 -6.3946591238 1.6866816674
  2403. H 8.6405826067 -0.0372701012 -1.4085688220
  2404. H 12.5435124537 -2.5517303749 -1.5943740553
  2405. H 12.5316257942 -6.9988220770 -0.1482166164
  2406. H 8.5893669051 -8.9015591771 1.5014577018
  2407. C -4.0062538585 7.4139587999 0.2172437088
  2408. S -4.9921805267 10.3969242271 0.0436454697
  2409. N -5.6398244869 5.4427364661 0.4083815247
  2410. N -1.5282180369 6.7720896425 0.1880171214
  2411. H -0.2299451655 8.1675977985 0.0593428441
  2412. H -0.9488440354 4.9554506002 0.2934721734
  2413. H -7.5072839480 5.8366136573 0.4491465469
  2414. H -5.0711331705 3.6249465756 0.5128653085
  2415. -0.0000238519 -0.0013871005 0.0002835415
  2416. 0.0003781392 -0.0003450238 0.0004254871
  2417. -0.0008809424 0.0019655434 -0.0002627983
  2418. 0.0037839959 -0.0049452219 0.0002461980
  2419. 0.0022868575 -0.0007377134 0.0009666861
  2420. -0.0004831584 0.0064191511 -0.0023391268
  2421. -0.0073904916 0.0009403820 -0.0013223737
  2422. -0.0008858491 0.0023179653 0.0003896912
  2423. 0.0056863016 -0.0021885642 -0.0015392122
  2424. -0.0074709291 0.0029974693 0.0002796023
  2425. -0.0000590832 -0.0015822069 -0.0000035254
  2426. 0.0002117593 0.0016709912 0.0001288003
  2427. 0.0003831763 0.0001172033 -0.0000065347
  2428. 0.0012357279 -0.0014688709 -0.0000255799
  2429. 0.0021264953 -0.0038194262 -0.0009555162
  2430. 0.0017613382 -0.0001099357 0.0020529175
  2431. -0.0016375768 0.0006178879 -0.0009362242
  2432. 0.0001547131 0.0002686174 -0.0002549156
  2433. 0.0001826232 -0.0002381097 0.0001801273
  2434. 0.0005607045 -0.0006186003 0.0002265480
  2435. -0.0003421863 0.0034170761 0.0010319589
  2436. -0.0015755084 -0.0018690126 0.0005886013
  2437. 0.0010485368 0.0005119508 -0.0006310353
  2438. 0.0008036814 0.0008317941 -0.0004392960
  2439. 0.0004132529 -0.0001947575 -0.0000323253
  2440. -0.0004356359 -0.0008942534 0.0002919424
  2441. -0.0026275917 0.0063526192 -0.0013333364
  2442. -0.0001467678 0.0007936462 0.0001350098
  2443. 0.0001745599 -0.0045630888 -0.0006407888
  2444. 0.0020339841 -0.0022251958 -0.0001854222
  2445. 0.0088475345 0.0044255115 -0.0004826049
  2446. 0.0028706208 -0.0044058258 0.0005621642
  2447. -0.0092242595 -0.0016578160 0.0002227407
  2448. -0.0017601701 -0.0003970857 0.0033785990
  2449.  
  2450. ---Fragment 1 Intrafragment Coordinates---
  2451. - Coordinate - - BOHR/RAD - - ANG/DEG -
  2452. H(6,34) = 4.001126 2.117305
  2453. H(8,32) = 3.494100 1.848998
  2454. R(1,2) = 2.619448 1.386152
  2455. R(1,6) = 2.515572 1.331183
  2456. R(1,12) = 2.045669 1.082521
  2457. R(2,3) = 2.615498 1.384062
  2458. R(2,13) = 2.033865 1.076275
  2459. R(3,4) = 2.518839 1.332912
  2460. R(3,14) = 2.045829 1.082606
  2461. R(4,5) = 2.526472 1.336952
  2462. R(5,6) = 2.527290 1.337384
  2463. R(5,7) = 2.814909 1.489586
  2464. R(7,8) = 2.312891 1.223929
  2465. R(7,9) = 2.767665 1.464585
  2466. R(9,10) = 2.530902 1.339296
  2467. R(9,11) = 2.038055 1.078492
  2468. R(10,15) = 2.747730 1.454036
  2469. R(10,16) = 2.049727 1.084669
  2470. R(15,17) = 2.639252 1.396632
  2471. R(15,21) = 2.637194 1.395543
  2472. R(17,18) = 2.620008 1.386448
  2473. R(17,23) = 2.043337 1.081287
  2474. R(18,19) = 2.626977 1.390136
  2475. R(18,24) = 2.042459 1.080823
  2476. R(19,20) = 2.628466 1.390924
  2477. R(19,25) = 2.040431 1.079750
  2478. R(20,21) = 2.620079 1.386486
  2479. R(20,26) = 2.041976 1.080567
  2480. R(21,22) = 2.046410 1.082913
  2481. R(27,28) = 3.146470 1.665040
  2482. R(27,29) = 2.567256 1.358533
  2483. R(27,30) = 2.559983 1.354685
  2484. R(29,33) = 1.908980 1.010189
  2485. R(29,34) = 1.907534 1.009424
  2486. R(30,31) = 1.910370 1.010924
  2487. R(30,32) = 1.909705 1.010572
  2488. B(1,2,3) = 2.045612 117.204941
  2489. B(1,2,13) = 2.119022 121.411045
  2490. B(1,6,5) = 2.020888 115.788342
  2491. B(2,1,6) = 2.130248 122.054234
  2492. B(2,1,12) = 2.127925 121.921128
  2493. B(2,3,4) = 2.129937 122.036376
  2494. B(2,3,14) = 2.126123 121.817900
  2495. B(3,2,13) = 2.118544 121.383634
  2496. B(3,4,5) = 2.020823 115.784616
  2497. B(4,3,14) = 2.027124 116.145654
  2498. B(4,5,6) = 2.218841 127.130226
  2499. B(4,5,7) = 2.042950 117.052396
  2500. B(5,7,8) = 2.089766 119.734785
  2501. B(5,7,9) = 2.039267 116.841412
  2502. B(6,1,12) = 2.025012 116.024613
  2503. B(6,5,7) = 2.021393 115.817303
  2504. B(7,8,32) = 2.821645 161.668360
  2505. B(7,9,10) = 2.089036 119.692974
  2506. B(7,9,11) = 2.064613 118.293605
  2507. B(8,7,9) = 2.154134 123.422770
  2508. B(8,32,30) = 3.033846 173.826580
  2509. B(9,10,15) = 2.166899 124.154165
  2510. B(9,10,16) = 2.071479 118.687030
  2511. B(10,9,11) = 2.129500 122.011379
  2512. B(10,15,17) = 2.082590 119.323596
  2513. B(10,15,21) = 2.122118 121.588379
  2514. B(15,10,16) = 2.044791 117.157899
  2515. B(15,17,18) = 2.104250 120.564671
  2516. B(15,17,23) = 2.090613 119.783286
  2517. B(15,21,20) = 2.100689 120.360609
  2518. B(15,21,22) = 2.094067 119.981190
  2519. B(17,15,21) = 2.078433 119.085454
  2520. B(17,18,19) = 2.093173 119.929959
  2521. B(17,18,24) = 2.091275 119.821225
  2522. B(18,17,23) = 2.088243 119.647517
  2523. B(18,19,20) = 2.092773 119.907037
  2524. B(18,19,25) = 2.094558 120.009334
  2525. B(19,18,24) = 2.098711 120.247294
  2526. B(19,20,21) = 2.096879 120.142303
  2527. B(19,20,26) = 2.097661 120.187134
  2528. B(20,19,25) = 2.095809 120.081025
  2529. B(20,21,22) = 2.088265 119.648769
  2530. B(21,20,26) = 2.088609 119.668472
  2531. B(27,29,33) = 2.055147 117.751271
  2532. B(27,29,34) = 2.148478 123.098739
  2533. B(27,30,31) = 2.066272 118.388641
  2534. B(27,30,32) = 2.131232 122.110579
  2535. B(28,27,29) = 2.132533 122.185115
  2536. B(28,27,30) = 2.141692 122.709937
  2537. B(29,27,30) = 2.008953 115.104541
  2538. B(31,30,32) = 2.085680 119.500685
  2539. B(33,29,34) = 2.079558 119.149911
  2540. D(1,2,3,4) = 0.004581 0.262469
  2541. D(1,2,3,14) = -3.138764 -179.837925
  2542. D(1,6,5,4) = 0.006365 0.364681
  2543. D(1,6,5,7) = -3.133426 -179.532113
  2544. D(2,1,6,5) = -0.001380 -0.079043
  2545. D(2,3,4,5) = -0.000385 -0.022076
  2546. D(3,2,1,6) = -0.003643 -0.208726
  2547. D(3,2,1,12) = 3.136905 179.731421
  2548. D(3,4,5,6) = -0.005492 -0.314674
  2549. D(3,4,5,7) = 3.134280 179.581007
  2550. D(4,3,2,13) = -3.140876 -179.958938
  2551. D(4,5,7,8) = -3.084282 -176.716315
  2552. D(4,5,7,9) = 0.051078 2.926550
  2553. D(5,4,3,14) = -3.140319 -179.927045
  2554. D(5,6,1,12) = 3.141200 179.977491
  2555. D(5,7,8,32) = -0.402665 -23.071028
  2556. D(5,7,9,10) = -3.126792 -179.152001
  2557. D(5,7,9,11) = 0.023689 1.357252
  2558. D(6,1,2,13) = -3.141370 -179.987254
  2559. D(6,5,7,8) = 0.055699 3.191294
  2560. D(6,5,7,9) = -3.092127 -177.165841
  2561. D(7,8,32,30) = 0.079049 4.529195
  2562. D(7,9,10,15) = 3.134302 179.582283
  2563. D(7,9,10,16) = -0.013518 -0.774541
  2564. D(8,7,9,10) = 0.008315 0.476443
  2565. D(8,7,9,11) = -3.124389 -179.014304
  2566. D(8,32,30,27) = 0.403978 23.146218
  2567. D(8,32,30,31) = -2.739607 -156.967908
  2568. D(9,7,8,32) = 2.745591 157.310767
  2569. D(9,10,15,17) = 2.639233 151.216900
  2570. D(9,10,15,21) = -0.512636 -29.371855
  2571. D(10,15,17,18) = -3.130549 -179.367257
  2572. D(10,15,17,23) = -0.002512 -0.143900
  2573. D(10,15,21,20) = 3.138677 179.832963
  2574. D(10,15,21,22) = -0.022481 -1.288039
  2575. D(11,9,10,15) = -0.016520 -0.946542
  2576. D(11,9,10,16) = 3.118845 178.696634
  2577. D(12,1,2,13) = -0.000822 -0.047107
  2578. D(13,2,3,14) = -0.001036 -0.059332
  2579. D(15,17,18,19) = -0.014631 -0.838320
  2580. D(15,17,18,24) = 3.134773 179.609271
  2581. D(15,21,20,19) = -0.001081 -0.061949
  2582. D(15,21,20,26) = 3.131351 179.413197
  2583. D(16,10,15,17) = -0.496220 -28.431288
  2584. D(16,10,15,21) = 2.635097 150.979957
  2585. D(17,15,21,20) = -0.013167 -0.754425
  2586. D(17,15,21,22) = 3.108860 178.124572
  2587. D(17,18,19,20) = 0.000122 0.006966
  2588. D(17,18,19,25) = -3.131236 -179.406600
  2589. D(18,17,15,21) = 0.021060 1.206633
  2590. D(18,19,20,21) = 0.007707 0.441602
  2591. D(18,19,20,26) = -3.124677 -179.030802
  2592. D(19,18,17,23) = 3.140498 179.937274
  2593. D(19,20,21,22) = -3.123174 -178.944668
  2594. D(20,19,18,24) = 3.133869 179.557447
  2595. D(21,15,17,23) = -3.134088 -179.570010
  2596. D(21,20,19,25) = 3.139057 179.854743
  2597. D(22,21,20,26) = 0.009259 0.530478
  2598. D(23,17,18,24) = 0.006717 0.384865
  2599. D(24,18,19,25) = 0.002511 0.143880
  2600. D(25,19,20,26) = 0.006673 0.382340
  2601. D(28,27,29,33) = -0.003298 -0.188970
  2602. D(28,27,29,34) = 3.140108 179.914933
  2603. D(28,27,30,31) = 0.002517 0.144200
  2604. D(28,27,30,32) = -3.141046 -179.968708
  2605. D(29,27,30,31) = -3.135098 -179.627858
  2606. D(29,27,30,32) = 0.004524 0.259234
  2607. D(30,27,29,33) = 3.134339 179.584412
  2608. D(30,27,29,34) = -0.005440 -0.311685
  2609. R(6,29) = 5.833352 3.086877
  2610.  
  2611. Current energy : -1232.6614455200
  2612.  
  2613. Energy change for the previous step:
  2614. Projected : -0.0064591247
  2615. Actual : -0.0048633080
  2616. Energy ratio indicates good step: Trust radius increased to 1.000e+00.
  2617.  
  2618.  
  2619. Performing BFGS update.
  2620. Previous computed or guess Hessian on step 1.
  2621. Steps to be used in Hessian update: 1
  2622. Taking RFO optimization step.
  2623. Going to follow RFO solution 1.
  2624. Using RFO vector 1.
  2625. Norm of target step-size 0.75005
  2626. Projected energy change by RFO approximation: -0.0041509698
  2627. Newly linear bends that need to be incoporated into the internal coordinates:
  2628. 8 32 30
  2629. The INTCO_EXCEPTion handler:
  2630. New linear angles
  2631. Dynamic level is 0.
  2632. exc.g_really_quit() is 0.
  2633. Restarting with new internal coordinates at same level.
  2634. Structure for next step:
  2635. Molecular point group: c1
  2636. Full point group: C1
  2637.  
  2638. Geometry (in Angstrom), charge = 0, multiplicity = 1:
  2639.  
  2640. C -3.810447922207 -0.725703194660 -0.162268597502
  2641. C -3.982974471483 -2.098128058783 -0.252280508341
  2642. C -2.841602301266 -2.880992236803 -0.247764235312
  2643. N -1.621659020248 -2.351885425068 -0.155901296106
  2644. C -1.571001170957 -1.018723144995 -0.069000030090
  2645. N -2.604389501159 -0.169780677727 -0.070493403299
  2646. C -0.221679199629 -0.398002138823 0.044586523757
  2647. O -0.120816381130 0.813343969113 0.187660690972
  2648. C 0.929207539474 -1.301778053977 -0.015903316565
  2649. C 2.168371684988 -0.806482648032 0.097534080921
  2650. H 0.745361799570 -2.354623538221 -0.160340859203
  2651. H -4.649742020529 -0.042009855136 -0.163435716373
  2652. H -4.963093434999 -2.536602145355 -0.326276639523
  2653. H -2.889490452533 -3.960306984054 -0.317206084814
  2654. C 3.376904187536 -1.614112162512 0.060056427560
  2655. H 2.291969755112 0.264131851062 0.220066026854
  2656. C 4.563430463205 -1.048151461484 -0.411562578612
  2657. C 5.727729005068 -1.798582975594 -0.470725553291
  2658. C 5.723167877747 -3.120911639524 -0.041883465473
  2659. C 4.550253634343 -3.687896681995 0.445425475162
  2660. C 3.383937283852 -2.939886304733 0.495732946527
  2661. H 2.479459742059 -3.383907865036 0.892553496555
  2662. H 4.572399384423 -0.019722488114 -0.745382517353
  2663. H 6.637740906189 -1.350317556865 -0.843706412020
  2664. H 6.631450756868 -3.703617130105 -0.078432855326
  2665. H 4.545297202394 -4.710502237448 0.794537195433
  2666. C -2.120018233751 3.923298022323 0.114960419408
  2667. S -2.641748155907 5.501815340400 0.023096187833
  2668. N -2.984466578932 2.880172090225 0.216106195290
  2669. N -0.808698154876 3.583635493348 0.099494375462
  2670. H -0.121681740794 4.322106603897 0.031402880567
  2671. H -0.502106638063 2.622311515942 0.155298785520
  2672. H -3.972683563707 3.088602922803 0.237678115942
  2673. H -2.683528095558 1.918239110161 0.271396632315
  2674.  
  2675. gradient() will perform analytic gradient computation.
  2676. SCF Algorithm Type (re)set to DF.
  2677.  
  2678. *** tstart() called on michal-Lenovo-G780
  2679. *** at Wed Jan 18 05:27:55 2017
  2680.  
  2681.  
  2682. ---------------------------------------------------------
  2683. SCF
  2684. by Justin Turney, Rob Parrish, and Andy Simmonett
  2685. RHF Reference
  2686. 8 Threads, 11000 MiB Core
  2687. ---------------------------------------------------------
  2688.  
  2689. ==> Geometry <==
  2690.  
  2691. Molecular point group: c1
  2692. Full point group: C1
  2693.  
  2694. Geometry (in Angstrom), charge = 0, multiplicity = 1:
  2695.  
  2696. Center X Y Z Mass
  2697. ------------ ----------------- ----------------- ----------------- -----------------
  2698. C -3.810447922207 -0.725703194660 -0.162268597502 12.000000000000
  2699. C -3.982974471483 -2.098128058783 -0.252280508341 12.000000000000
  2700. C -2.841602301266 -2.880992236803 -0.247764235312 12.000000000000
  2701. N -1.621659020248 -2.351885425068 -0.155901296106 14.003074004780
  2702. C -1.571001170957 -1.018723144995 -0.069000030090 12.000000000000
  2703. N -2.604389501159 -0.169780677727 -0.070493403299 14.003074004780
  2704. C -0.221679199629 -0.398002138823 0.044586523757 12.000000000000
  2705. O -0.120816381130 0.813343969113 0.187660690972 15.994914619560
  2706. C 0.929207539474 -1.301778053977 -0.015903316565 12.000000000000
  2707. C 2.168371684988 -0.806482648032 0.097534080921 12.000000000000
  2708. H 0.745361799570 -2.354623538221 -0.160340859203 1.007825032070
  2709. H -4.649742020529 -0.042009855136 -0.163435716373 1.007825032070
  2710. H -4.963093434999 -2.536602145355 -0.326276639523 1.007825032070
  2711. H -2.889490452533 -3.960306984054 -0.317206084814 1.007825032070
  2712. C 3.376904187536 -1.614112162512 0.060056427560 12.000000000000
  2713. H 2.291969755112 0.264131851062 0.220066026854 1.007825032070
  2714. C 4.563430463205 -1.048151461484 -0.411562578612 12.000000000000
  2715. C 5.727729005068 -1.798582975594 -0.470725553291 12.000000000000
  2716. C 5.723167877747 -3.120911639524 -0.041883465473 12.000000000000
  2717. C 4.550253634343 -3.687896681995 0.445425475162 12.000000000000
  2718. C 3.383937283852 -2.939886304733 0.495732946527 12.000000000000
  2719. H 2.479459742059 -3.383907865036 0.892553496555 1.007825032070
  2720. H 4.572399384423 -0.019722488114 -0.745382517353 1.007825032070
  2721. H 6.637740906189 -1.350317556865 -0.843706412020 1.007825032070
  2722. H 6.631450756868 -3.703617130105 -0.078432855326 1.007825032070
  2723. H 4.545297202394 -4.710502237448 0.794537195433 1.007825032070
  2724. C -2.120018233751 3.923298022323 0.114960419408 12.000000000000
  2725. S -2.641748155907 5.501815340400 0.023096187833 31.972070999000
  2726. N -2.984466578932 2.880172090225 0.216106195290 14.003074004780
  2727. N -0.808698154876 3.583635493348 0.099494375462 14.003074004780
  2728. H -0.121681740794 4.322106603897 0.031402880567 1.007825032070
  2729. H -0.502106638063 2.622311515942 0.155298785520 1.007825032070
  2730. H -3.972683563707 3.088602922803 0.237678115942 1.007825032070
  2731. H -2.683528095558 1.918239110161 0.271396632315 1.007825032070
  2732.  
  2733. Running in c1 symmetry.
  2734.  
  2735. Rotational constants: A = 0.01300 B = 0.00428 C = 0.00324 [cm^-1]
  2736. Rotational constants: A = 389.77836 B = 128.23118 C = 97.10770 [MHz]
  2737. Nuclear repulsion = 1449.392187293546613
  2738.  
  2739. Charge = 0
  2740. Multiplicity = 1
  2741. Electrons = 150
  2742. Nalpha = 75
  2743. Nbeta = 75
  2744.  
  2745. ==> Algorithm <==
  2746.  
  2747. SCF Algorithm Type is DF.
  2748. DIIS enabled.
  2749. MOM disabled.
  2750. Fractional occupation disabled.
  2751. Guess Type is READ.
  2752. Energy threshold = 1.00e-10
  2753. Density threshold = 1.00e-10
  2754. Integral threshold = 0.00e+00
  2755.  
  2756. ==> Primary Basis <==
  2757.  
  2758. Basis Set: AUG-CC-PVTZ
  2759. Number of shells: 408
  2760. Number of basis function: 1246
  2761. Number of Cartesian functions: 1454
  2762. Spherical Harmonics?: true
  2763. Max angular momentum: 3
  2764.  
  2765. ==> Pre-Iterations <==
  2766.  
  2767. -------------------------------------------------------
  2768. Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
  2769. -------------------------------------------------------
  2770. A 1246 1246 0 0 0 0
  2771. -------------------------------------------------------
  2772. Total 1246 1246 75 75 75 0
  2773. -------------------------------------------------------
  2774.  
  2775. ==> Integral Setup <==
  2776.  
  2777. ==> DFJK: Density-Fitted J/K Matrices <==
  2778.  
  2779. J tasked: Yes
  2780. K tasked: Yes
  2781. wK tasked: No
  2782. OpenMP threads: 8
  2783. Integrals threads: 8
  2784. Memory (MB): 7867
  2785. Algorithm: Disk
  2786. Integral Cache: NONE
  2787. Schwarz Cutoff: 1E-12
  2788. Fitting Condition: 1E-12
  2789.  
  2790. => Auxiliary Basis Set <=
  2791.  
  2792. Basis Set:
  2793. Number of shells: 808
  2794. Number of basis function: 2766
  2795. Number of Cartesian functions: 3439
  2796. Spherical Harmonics?: true
  2797. Max angular momentum: 4
  2798.  
  2799. Minimum eigenvalue in the overlap matrix is 3.6793988055E-07.
  2800. Using Symmetric Orthogonalization.
  2801. SCF Guess: Reading in previously saved MOs, projecting if necessary.
  2802.  
  2803. Using orbitals from previous SCF, no projection.
  2804. Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
  2805. A
  2806. DOCC [ 75 ]
  2807.  
  2808. ==> Iterations <==
  2809.  
  2810. Total Energy Delta E RMS |[F,P]|
  2811.  
  2812. @DF-RHF iter 0: -1228.81396707330396 -1.22881e+03 5.23151e-10
  2813. @DF-RHF iter 1: -1228.81396707329031 1.36424e-11 3.93426e-11
  2814.  
  2815. ==> Post-Iterations <==
  2816.  
  2817. Orbital Energies (a.u.)
  2818. -----------------------
  2819.  
  2820. Doubly Occupied:
  2821.  
  2822. 1A -91.853060 2A -20.570666 3A -15.614811
  2823. 4A -15.613256 5A -15.561823 6A -15.557575
  2824. 7A -11.363402 8A -11.353405 9A -11.344461
  2825. 10A -11.332480 11A -11.332056 12A -11.283850
  2826. 13A -11.281384 14A -11.263764 15A -11.257231
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  2848. Virtual:
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  2900. 226A 0.449193 227A 0.451692 228A 0.452924
  2901. 229A 0.457192 230A 0.460008 231A 0.460610
  2902. 232A 0.462508 233A 0.465048 234A 0.465731
  2903. 235A 0.469901 236A 0.470827 237A 0.474376
  2904. 238A 0.478053 239A 0.478780 240A 0.480338
  2905. 241A 0.484558 242A 0.487828 243A 0.491369
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  2910. 256A 0.521239 257A 0.521490 258A 0.524559
  2911. 259A 0.524797 260A 0.526874 261A 0.532311
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  2913. 265A 0.545703 266A 0.547324 267A 0.548579
  2914. 268A 0.551562 269A 0.554947 270A 0.560791
  2915. 271A 0.562328 272A 0.566900 273A 0.569542
  2916. 274A 0.572866 275A 0.575870 276A 0.578932
  2917. 277A 0.583872 278A 0.585814 279A 0.589339
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  2919. 283A 0.601348 284A 0.604852 285A 0.607306
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  2922. 292A 0.634812 293A 0.637711 294A 0.639626
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  2924. 298A 0.658975 299A 0.664915 300A 0.667008
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  2927. 307A 0.690348 308A 0.697561 309A 0.702113
  2928. 310A 0.702595 311A 0.705814 312A 0.708295
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  2930. 316A 0.724358 317A 0.726568 318A 0.728572
  2931. 319A 0.733842 320A 0.736649 321A 0.739443
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  2943. 355A 0.866732 356A 0.867854 357A 0.870676
  2944. 358A 0.873568 359A 0.876175 360A 0.878345
  2945. 361A 0.878980 362A 0.882005 363A 0.886576
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  2958. 400A 1.003020 401A 1.003727 402A 1.007260
  2959. 403A 1.010531 404A 1.012329 405A 1.015034
  2960. 406A 1.020656 407A 1.022133 408A 1.026816
  2961. 409A 1.030310 410A 1.032622 411A 1.035486
  2962. 412A 1.039058 413A 1.040857 414A 1.041913
  2963. 415A 1.045999 416A 1.049794 417A 1.051280
  2964. 418A 1.055796 419A 1.060752 420A 1.065716
  2965. 421A 1.068850 422A 1.069336 423A 1.072868
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  2989. 493A 1.309070 494A 1.309823 495A 1.315932
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  2992. 502A 1.346130 503A 1.350295 504A 1.359768
  2993. 505A 1.363475 506A 1.367906 507A 1.369235
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  3004. 538A 1.504327 539A 1.505801 540A 1.507814
  3005. 541A 1.512651 542A 1.519736 543A 1.521068
  3006. 544A 1.524866 545A 1.527403 546A 1.530770
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  3008. 550A 1.548803 551A 1.552711 552A 1.558765
  3009. 553A 1.566583 554A 1.571233 555A 1.574867
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  3048. 670A 2.168131 671A 2.177631 672A 2.178789
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  3073. 745A 2.613556 746A 2.625046 747A 2.627040
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  3083. 775A 2.850557 776A 2.854847 777A 2.868910
  3084. 778A 2.879506 779A 2.897511 780A 2.901684
  3085. 781A 2.909391 782A 2.922329 783A 2.939817
  3086. 784A 2.951238 785A 2.960366 786A 2.965724
  3087. 787A 2.993041 788A 2.995337 789A 3.005822
  3088. 790A 3.014887 791A 3.034459 792A 3.048813
  3089. 793A 3.055780 794A 3.075508 795A 3.084815
  3090. 796A 3.090272 797A 3.101180 798A 3.109119
  3091. 799A 3.120216 800A 3.136077 801A 3.152998
  3092. 802A 3.161639 803A 3.168520 804A 3.184172
  3093. 805A 3.188691 806A 3.196588 807A 3.207258
  3094. 808A 3.212588 809A 3.221281 810A 3.230803
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  3096. 814A 3.271460 815A 3.279006 816A 3.288821
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  3110. 856A 3.570491 857A 3.573041 858A 3.579939
  3111. 859A 3.589739 860A 3.598325 861A 3.604549
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  3125. 901A 3.886479 902A 3.888109 903A 3.893908
  3126. 904A 3.897963 905A 3.900620 906A 3.908311
  3127. 907A 3.916461 908A 3.925914 909A 3.929193
  3128. 910A 3.930177 911A 3.939258 912A 3.949891
  3129. 913A 3.952611 914A 3.954728 915A 3.959977
  3130. 916A 3.969766 917A 3.978077 918A 3.980440
  3131. 919A 3.983564 920A 3.991726 921A 3.999273
  3132. 922A 3.999896 923A 4.009311 924A 4.017912
  3133. 925A 4.022304 926A 4.027949 927A 4.037319
  3134. 928A 4.042347 929A 4.045163 930A 4.057941
  3135. 931A 4.068137 932A 4.080309 933A 4.081295
  3136. 934A 4.094669 935A 4.098382 936A 4.108815
  3137. 937A 4.112263 938A 4.116790 939A 4.121212
  3138. 940A 4.129100 941A 4.141475 942A 4.147319
  3139. 943A 4.149863 944A 4.155704 945A 4.158122
  3140. 946A 4.163692 947A 4.166797 948A 4.175086
  3141. 949A 4.186586 950A 4.187178 951A 4.195786
  3142. 952A 4.198696 953A 4.209280 954A 4.216058
  3143. 955A 4.218845 956A 4.224889 957A 4.232555
  3144. 958A 4.233748 959A 4.246211 960A 4.247168
  3145. 961A 4.254901 962A 4.263488 963A 4.267623
  3146. 964A 4.274973 965A 4.280662 966A 4.289038
  3147. 967A 4.296586 968A 4.302362 969A 4.305387
  3148. 970A 4.309438 971A 4.319903 972A 4.327066
  3149. 973A 4.335548 974A 4.341221 975A 4.349907
  3150. 976A 4.357030 977A 4.359149 978A 4.367369
  3151. 979A 4.382009 980A 4.385377 981A 4.397624
  3152. 982A 4.402313 983A 4.406073 984A 4.409527
  3153. 985A 4.411407 986A 4.422487 987A 4.427200
  3154. 988A 4.431134 989A 4.433208 990A 4.440669
  3155. 991A 4.445347 992A 4.449638 993A 4.455077
  3156. 994A 4.461021 995A 4.470250 996A 4.477414
  3157. 997A 4.478026 998A 4.486001 999A 4.488965
  3158. 1000A 4.493277 1001A 4.496724 1002A 4.506167
  3159. 1003A 4.509532 1004A 4.512935 1005A 4.520341
  3160. 1006A 4.530889 1007A 4.544798 1008A 4.547673
  3161. 1009A 4.556617 1010A 4.567264 1011A 4.572817
  3162. 1012A 4.583964 1013A 4.588166 1014A 4.601139
  3163. 1015A 4.613357 1016A 4.631397 1017A 4.637215
  3164. 1018A 4.642129 1019A 4.645541 1020A 4.667894
  3165. 1021A 4.689844 1022A 4.693933 1023A 4.697688
  3166. 1024A 4.705998 1025A 4.721463 1026A 4.733436
  3167. 1027A 4.734050 1028A 4.741560 1029A 4.744968
  3168. 1030A 4.756033 1031A 4.764470 1032A 4.766907
  3169. 1033A 4.780899 1034A 4.786910 1035A 4.787961
  3170. 1036A 4.794883 1037A 4.804288 1038A 4.811398
  3171. 1039A 4.821007 1040A 4.834868 1041A 4.844783
  3172. 1042A 4.845815 1043A 4.855185 1044A 4.873260
  3173. 1045A 4.876495 1046A 4.901488 1047A 4.909321
  3174. 1048A 4.913090 1049A 4.926022 1050A 4.931014
  3175. 1051A 4.937835 1052A 4.950841 1053A 4.955402
  3176. 1054A 4.963308 1055A 4.975652 1056A 4.982393
  3177. 1057A 4.993989 1058A 4.996970 1059A 5.000486
  3178. 1060A 5.007593 1061A 5.012975 1062A 5.025727
  3179. 1063A 5.031088 1064A 5.042498 1065A 5.050828
  3180. 1066A 5.060237 1067A 5.066170 1068A 5.075599
  3181. 1069A 5.079535 1070A 5.086942 1071A 5.097316
  3182. 1072A 5.103103 1073A 5.107915 1074A 5.113839
  3183. 1075A 5.116228 1076A 5.122009 1077A 5.124441
  3184. 1078A 5.144535 1079A 5.150591 1080A 5.159166
  3185. 1081A 5.169792 1082A 5.171247 1083A 5.178752
  3186. 1084A 5.196041 1085A 5.199829 1086A 5.208307
  3187. 1087A 5.224513 1088A 5.234239 1089A 5.244481
  3188. 1090A 5.250141 1091A 5.273262 1092A 5.285950
  3189. 1093A 5.287614 1094A 5.297356 1095A 5.302820
  3190. 1096A 5.306512 1097A 5.322329 1098A 5.331385
  3191. 1099A 5.338184 1100A 5.345989 1101A 5.346906
  3192. 1102A 5.361130 1103A 5.383256 1104A 5.397104
  3193. 1105A 5.420088 1106A 5.431064 1107A 5.444648
  3194. 1108A 5.447737 1109A 5.460425 1110A 5.462798
  3195. 1111A 5.470852 1112A 5.474565 1113A 5.486409
  3196. 1114A 5.498223 1115A 5.509807 1116A 5.519646
  3197. 1117A 5.538667 1118A 5.544010 1119A 5.573721
  3198. 1120A 5.581187 1121A 5.586665 1122A 5.595634
  3199. 1123A 5.609153 1124A 5.614886 1125A 5.620547
  3200. 1126A 5.634524 1127A 5.639427 1128A 5.665337
  3201. 1129A 5.678500 1130A 5.683910 1131A 5.697107
  3202. 1132A 5.699060 1133A 5.709695 1134A 5.724180
  3203. 1135A 5.750510 1136A 5.761898 1137A 5.767823
  3204. 1138A 5.777622 1139A 5.784058 1140A 5.791266
  3205. 1141A 5.810691 1142A 5.813183 1143A 5.817877
  3206. 1144A 5.821000 1145A 5.828408 1146A 5.851749
  3207. 1147A 5.861568 1148A 5.895991 1149A 5.912813
  3208. 1150A 5.918734 1151A 5.931259 1152A 5.954740
  3209. 1153A 5.958353 1154A 5.978811 1155A 5.994055
  3210. 1156A 6.005576 1157A 6.025828 1158A 6.074522
  3211. 1159A 6.095968 1160A 6.105338 1161A 6.115191
  3212. 1162A 6.132787 1163A 6.156528 1164A 6.162710
  3213. 1165A 6.172845 1166A 6.220105 1167A 6.239298
  3214. 1168A 6.251567 1169A 6.262253 1170A 6.268210
  3215. 1171A 6.293275 1172A 6.304018 1173A 6.309509
  3216. 1174A 6.338732 1175A 6.359299 1176A 6.366858
  3217. 1177A 6.402124 1178A 6.411602 1179A 6.440374
  3218. 1180A 6.480094 1181A 6.514141 1182A 6.518269
  3219. 1183A 6.575796 1184A 6.596042 1185A 6.616252
  3220. 1186A 6.640659 1187A 6.655092 1188A 6.689498
  3221. 1189A 6.696786 1190A 6.717956 1191A 6.742783
  3222. 1192A 6.754203 1193A 6.776231 1194A 6.785673
  3223. 1195A 6.801755 1196A 6.821674 1197A 6.845578
  3224. 1198A 6.854674 1199A 6.891395 1200A 6.896231
  3225. 1201A 6.955753 1202A 6.974024 1203A 7.005999
  3226. 1204A 7.037317 1205A 7.063063 1206A 7.080813
  3227. 1207A 7.117631 1208A 7.132462 1209A 7.161025
  3228. 1210A 7.195096 1211A 7.230501 1212A 7.294823
  3229. 1213A 7.299909 1214A 7.355750 1215A 7.394882
  3230. 1216A 7.437610 1217A 7.471359 1218A 7.542662
  3231. 1219A 7.559539 1220A 7.667951 1221A 7.765778
  3232. 1222A 7.777824 1223A 7.857532 1224A 7.882424
  3233. 1225A 8.126573 1226A 8.192796 1227A 8.478591
  3234. 1228A 15.808663 1229A 16.154965 1230A 16.231008
  3235. 1231A 16.417733 1232A 16.617067 1233A 17.296208
  3236. 1234A 17.626668 1235A 18.031932 1236A 19.081651
  3237. 1237A 19.168619 1238A 19.209557 1239A 19.433295
  3238. 1240A 19.537179 1241A 19.715117 1242A 19.833227
  3239. 1243A 20.241703 1244A 20.861026 1245A 21.617161
  3240. 1246A 21.825074
  3241.  
  3242. Final Occupation by Irrep:
  3243. A
  3244. DOCC [ 75 ]
  3245.  
  3246. Energy converged.
  3247.  
  3248. @DF-RHF Final Energy: -1228.81396707329031
  3249.  
  3250. => Energetics <=
  3251.  
  3252. Nuclear Repulsion Energy = 1449.3921872935466126
  3253. One-Electron Energy = -4559.6812707907974982
  3254. Two-Electron Energy = 1881.4751164239564787
  3255. DFT Exchange-Correlation Energy = 0.0000000000000000
  3256. Empirical Dispersion Energy = 0.0000000000000000
  3257. PCM Polarization Energy = 0.0000000000000000
  3258. EFP Energy = 0.0000000000000000
  3259. Total Energy = -1228.8139670732944069
  3260.  
  3261.  
  3262. Saving occupied orbitals to File 180.
  3263.  
  3264. *** tstop() called on michal-Lenovo-G780 at Wed Jan 18 05:48:27 2017
  3265. Module time:
  3266. user time = 1173.84 seconds = 19.56 minutes
  3267. system time = 58.34 seconds = 0.97 minutes
  3268. total time = 1232 seconds = 20.53 minutes
  3269. Total time:
  3270. user time = 64435.10 seconds = 1073.92 minutes
  3271. system time = 1721.02 seconds = 28.68 minutes
  3272. total time = 32973 seconds = 549.55 minutes
  3273.  
  3274.  
  3275. Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
  3276.  
  3277. Properties computed using the SCF density matrix
  3278.  
  3279. Nuclear Dipole Moment: (a.u.)
  3280. X: 7.5665 Y: -9.0929 Z: -0.0286
  3281.  
  3282. Electronic Dipole Moment: (a.u.)
  3283. X: -6.8849 Y: 4.0818 Z: -0.0888
  3284.  
  3285. Dipole Moment: (a.u.)
  3286. X: 0.6816 Y: -5.0111 Z: -0.1174 Total: 5.0586
  3287.  
  3288. Dipole Moment: (Debye)
  3289. X: 1.7325 Y: -12.7370 Z: -0.2984 Total: 12.8578
  3290.  
  3291.  
  3292. //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  3293. // DFMP2 //
  3294. //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
  3295.  
  3296.  
  3297. *** tstart() called on michal-Lenovo-G780
  3298. *** at Wed Jan 18 05:48:28 2017
  3299.  
  3300.  
  3301. *** tstop() called on michal-Lenovo-G780 at Wed Jan 18 05:48:29 2017
  3302. Module time:
  3303. user time = 4.55 seconds = 0.08 minutes
  3304. system time = 0.02 seconds = 0.00 minutes
  3305. total time = 1 seconds = 0.02 minutes
  3306. Total time:
  3307. user time = 64440.10 seconds = 1074.00 minutes
  3308. system time = 1721.06 seconds = 28.68 minutes
  3309. total time = 32975 seconds = 549.58 minutes
  3310. --------------------------------------------------------
  3311. DF-MP2
  3312. 2nd-Order Density-Fitted Moller-Plesset Theory
  3313. RMP2 Wavefunction, 8 Threads
  3314.  
  3315. Rob Parrish, Justin Turney, Andy Simmonett,
  3316. Ed Hohenstein, and C. David Sherrill
  3317. --------------------------------------------------------
  3318.  
  3319. => Auxiliary Basis Set <=
  3320.  
  3321. Basis Set:
  3322. Number of shells: 765
  3323. Number of basis function: 2805
  3324. Number of Cartesian functions: 3545
  3325. Spherical Harmonics?: true
  3326. Max angular momentum: 4
  3327.  
  3328. --------------------------------------------------------
  3329. NBF = 1246, NAUX = 2805
  3330. --------------------------------------------------------
  3331. CLASS FOCC OCC AOCC AVIR VIR FVIR
  3332. PAIRS 0 75 75 1171 1171 0
  3333. --------------------------------------------------------
  3334.  
  3335. DGAS Warning! /src/lib/libfock/apps.cc:80 is not currently checking restricted
  3336.  
  3337. ------------------------------------------------------------
  3338. CPHF
  3339. Rob Parrish
  3340. ------------------------------------------------------------
  3341.  
  3342. ==> Geometry <==
  3343.  
  3344. Molecular point group: c1
  3345. Full point group: C1
  3346.  
  3347. Geometry (in Angstrom), charge = 0, multiplicity = 1:
  3348.  
  3349. Center X Y Z Mass
  3350. ------------ ----------------- ----------------- ----------------- -----------------
  3351. C -3.810447922207 -0.725703194660 -0.162268597502 12.000000000000
  3352. C -3.982974471483 -2.098128058783 -0.252280508341 12.000000000000
  3353. C -2.841602301266 -2.880992236803 -0.247764235312 12.000000000000
  3354. N -1.621659020248 -2.351885425068 -0.155901296106 14.003074004780
  3355. C -1.571001170957 -1.018723144995 -0.069000030090 12.000000000000
  3356. N -2.604389501159 -0.169780677727 -0.070493403299 14.003074004780
  3357. C -0.221679199629 -0.398002138823 0.044586523757 12.000000000000
  3358. O -0.120816381130 0.813343969113 0.187660690972 15.994914619560
  3359. C 0.929207539474 -1.301778053977 -0.015903316565 12.000000000000
  3360. C 2.168371684988 -0.806482648032 0.097534080921 12.000000000000
  3361. H 0.745361799570 -2.354623538221 -0.160340859203 1.007825032070
  3362. H -4.649742020529 -0.042009855136 -0.163435716373 1.007825032070
  3363. H -4.963093434999 -2.536602145355 -0.326276639523 1.007825032070
  3364. H -2.889490452533 -3.960306984054 -0.317206084814 1.007825032070
  3365. C 3.376904187536 -1.614112162512 0.060056427560 12.000000000000
  3366. H 2.291969755112 0.264131851062 0.220066026854 1.007825032070
  3367. C 4.563430463205 -1.048151461484 -0.411562578612 12.000000000000
  3368. C 5.727729005068 -1.798582975594 -0.470725553291 12.000000000000
  3369. C 5.723167877747 -3.120911639524 -0.041883465473 12.000000000000
  3370. C 4.550253634343 -3.687896681995 0.445425475162 12.000000000000
  3371. C 3.383937283852 -2.939886304733 0.495732946527 12.000000000000
  3372. H 2.479459742059 -3.383907865036 0.892553496555 1.007825032070
  3373. H 4.572399384423 -0.019722488114 -0.745382517353 1.007825032070
  3374. H 6.637740906189 -1.350317556865 -0.843706412020 1.007825032070
  3375. H 6.631450756868 -3.703617130105 -0.078432855326 1.007825032070
  3376. H 4.545297202394 -4.710502237448 0.794537195433 1.007825032070
  3377. C -2.120018233751 3.923298022323 0.114960419408 12.000000000000
  3378. S -2.641748155907 5.501815340400 0.023096187833 31.972070999000
  3379. N -2.984466578932 2.880172090225 0.216106195290 14.003074004780
  3380. N -0.808698154876 3.583635493348 0.099494375462 14.003074004780
  3381. H -0.121681740794 4.322106603897 0.031402880567 1.007825032070
  3382. H -0.502106638063 2.622311515942 0.155298785520 1.007825032070
  3383. H -3.972683563707 3.088602922803 0.237678115942 1.007825032070
  3384. H -2.683528095558 1.918239110161 0.271396632315 1.007825032070
  3385.  
  3386. Nuclear repulsion = 1449.392187293546613
  3387. Reference energy = -1228.813967073290314
  3388.  
  3389. ==> Basis Set <==
  3390.  
  3391. Basis Set: AUG-CC-PVTZ
  3392. Number of shells: 408
  3393. Number of basis function: 1246
  3394. Number of Cartesian functions: 1454
  3395. Spherical Harmonics?: true
  3396. Max angular momentum: 3
  3397.  
  3398. ==> CGRSolver (by Rob Parrish) <==
  3399.  
  3400. Number of roots = 1
  3401. Preconditioning = JACOBI
  3402. Convergence cutoff = 1E-06
  3403. Maximum iterations = 100
  3404.  
  3405. ==> CPHFRHamiltonian (by Rob Parrish) <==
  3406.  
  3407. ==> DFJK: Density-Fitted J/K Matrices <==
  3408.  
  3409. J tasked: Yes
  3410. K tasked: Yes
  3411. wK tasked: No
  3412. OpenMP threads: 8
  3413. Integrals threads: 8
  3414. Memory (MB): 7867
  3415. Algorithm: Disk
  3416. Integral Cache: NONE
  3417. Schwarz Cutoff: 1E-12
  3418. Fitting Condition: 1E-12
  3419.  
  3420. => Auxiliary Basis Set <=
  3421.  
  3422. Basis Set:
  3423. Number of shells: 808
  3424. Number of basis function: 2766
  3425. Number of Cartesian functions: 3439
  3426. Spherical Harmonics?: true
  3427. Max angular momentum: 4
  3428.  
  3429. ==> CPHF Iterations <==
  3430.  
  3431. => Iterations <=
  3432.  
  3433. Iter Converged Remaining Residual
  3434. CGR 1 0 1 1.199E-01
  3435. CGR 2 0 1 4.187E-02
  3436. CGR 3 0 1 2.330E-02
  3437. CGR 4 0 1 9.524E-03
  3438. CGR 5 0 1 4.226E-03
  3439. CGR 6 0 1 1.980E-03
  3440. CGR 7 0 1 6.722E-04
  3441. CGR 8 0 1 2.853E-04
  3442. CGR 9 0 1 1.179E-04
  3443. CGR 10 0 1 5.189E-05
  3444. CGR 11 0 1 1.886E-05
  3445. CGR 12 0 1 5.731E-06
  3446. CGR 13 0 1 2.774E-06
  3447. CGR 14 0 1 1.319E-06
  3448. CGR 15 1 0 5.935E-07
  3449.  
  3450. CGRSolver converged.
  3451.  
  3452. ==> DFCorrGrad: Density-Fitted Correlated Gradients <==
  3453.  
  3454. OpenMP threads: 8
  3455. Integrals threads: 8
  3456. Memory (MB): 7867
  3457. Schwarz Cutoff: 0E+00
  3458. Fitting Condition: 1E-12
  3459.  
  3460. => Auxiliary Basis Set <=
  3461.  
  3462. Basis Set:
  3463. Number of shells: 808
  3464. Number of basis function: 2766
  3465. Number of Cartesian functions: 3439
  3466. Spherical Harmonics?: true
  3467. Max angular momentum: 4
  3468.  
  3469. -----------------------------------------------------------
  3470. ==================> DF-MP2 Energies <====================
  3471. -----------------------------------------------------------
  3472. Reference Energy = -1228.8139670732903141 [Eh]
  3473. Singles Energy = -0.0000000000000000 [Eh]
  3474. Same-Spin Energy = -0.9536362877241366 [Eh]
  3475. Opposite-Spin Energy = -2.8938421699455992 [Eh]
  3476. Correlation Energy = -3.8474784576697356 [Eh]
  3477. Total Energy = -1232.6614455309600089 [Eh]
  3478. -----------------------------------------------------------
  3479. ================> DF-SCS-MP2 Energies <==================
  3480. -----------------------------------------------------------
  3481. SCS Same-Spin Scale = 0.3333333333333333 [-]
  3482. SCS Opposite-Spin Scale = 1.2000000000000000 [-]
  3483. SCS Same-Spin Energy = -0.3178787625747121 [Eh]
  3484. SCS Opposite-Spin Energy = -3.4726106039347191 [Eh]
  3485. SCS Correlation Energy = -3.7904893665094312 [Eh]
  3486. SCS Total Energy = -1232.6044564397998329 [Eh]
  3487. -----------------------------------------------------------
  3488.  
  3489.  
  3490. -Total Gradient:
  3491. Atom X Y Z
  3492. ------ ----------------- ----------------- -----------------
  3493. 1 -0.000025145770 -0.001387561530 0.000283069698
  3494. 2 0.000378525171 -0.000343883712 0.000425782968
  3495. 3 -0.000883943469 0.001966266216 -0.000263162942
  3496. 4 0.003791324735 -0.004944441055 0.000247062345
  3497. 5 0.002281905656 -0.000736588010 0.000966731123
  3498. 6 -0.000481646117 0.006420254348 -0.002338931733
  3499. 7 -0.007390312141 0.000941602470 -0.001322356815
  3500. 8 -0.000887928617 0.002312083048 0.000389485071
  3501. 9 0.005691105298 -0.002186213867 -0.001540356059
  3502. 10 -0.007476160058 0.002991009134 0.000279844851
  3503. 11 -0.000060352566 -0.001582890096 -0.000003960715
  3504. 12 0.000210970519 0.001671554342 0.000128701112
  3505. 13 0.000381319683 0.000116361420 -0.000006592391
  3506. 14 0.001235694163 -0.001470017192 -0.000025701053
  3507. 15 0.002136197875 -0.003827803265 -0.000952031042
  3508. 16 0.001762191500 -0.000108941803 0.002054560561
  3509. 17 -0.001638428280 0.000620627650 -0.000936930713
  3510. 18 0.000149257204 0.000262614197 -0.000251982487
  3511. 19 0.000180922513 -0.000232162713 0.000178299586
  3512. 20 0.000564766388 -0.000616683187 0.000223376230
  3513. 21 -0.000340494184 0.003425113545 0.001031601074
  3514. 22 -0.001582269476 -0.001874811743 0.000592407737
  3515. 23 0.001049371020 0.000521616114 -0.000635515134
  3516. 24 0.000805028699 0.000833589745 -0.000440169207
  3517. 25 0.000416640978 -0.000198061244 -0.000031894970
  3518. 26 -0.000436575808 -0.000895507320 0.000292444006
  3519. 27 -0.002627697179 0.006353209110 -0.001333623235
  3520. 28 -0.000146925504 0.000794166759 0.000134976165
  3521. 29 0.000175417765 -0.004563037181 -0.000640946413
  3522. 30 0.002032997547 -0.002225530244 -0.000185338128
  3523. 31 0.008848372651 0.004426384141 -0.000482706210
  3524. 32 0.002871097557 -0.004406679282 0.000562208792
  3525. 33 -0.009225568310 -0.001657410631 0.000222790896
  3526. 34 -0.001759659427 -0.000398228383 0.003378857032
  3527.  
  3528.  
  3529. -----------------------------------------
  3530. OPTKING 2.0: for geometry optimizations
  3531. - R.A. King, Bethel University
  3532. -----------------------------------------
  3533.  
  3534. Internal coordinates to be generated automatically.
  3535. Detected frag 1 with atoms: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
  3536. 21 22 23 24 25 26
  3537. Detected frag 2 with atoms: 27 28 29 30 31 32 33 34
  3538. Unifying fragments since fragment_mode == SINGLE
  3539. Increasing scaling to 2.200 to connect fragments.
  3540. Connecting fragments 1 and 2
  3541. ---Fragment 1 Bond Connectivity---
  3542. 1 : 2 6 12
  3543. 2 : 1 3 13
  3544. 3 : 2 4 14
  3545. 4 : 3 5
  3546. 5 : 4 6 7
  3547. 6 : 1 5
  3548. 7 : 5 8 9
  3549. 8 : 7 32
  3550. 9 : 7 10 11
  3551. 10 : 9 15 16
  3552. 11 : 9
  3553. 12 : 1
  3554. 13 : 2
  3555. 14 : 3
  3556. 15 : 10 17 21
  3557. 16 : 10
  3558. 17 : 15 18 23
  3559. 18 : 17 19 24
  3560. 19 : 18 20 25
  3561. 20 : 19 21 26
  3562. 21 : 15 20 22
  3563. 22 : 21
  3564. 23 : 17
  3565. 24 : 18
  3566. 25 : 19
  3567. 26 : 20
  3568. 27 : 28 29 30
  3569. 28 : 27
  3570. 29 : 27 33 34
  3571. 30 : 27 31 32
  3572. 31 : 30
  3573. 32 : 8 30
  3574. 33 : 29
  3575. 34 : 29
  3576.  
  3577. Exception forcing addition of linear bend (8,32,30)
  3578. Exception forcing addition of linear bend complement (8,32,30)
  3579. trying 7 8 30 27
  3580. passed phi is 0.45924
  3581. trying 7 8 30 31
  3582. passed phi is -2.65172
  3583. ---Fragment 1 Geometry and Gradient---
  3584. C -7.2007030166 -1.3713802917 -0.3066432092
  3585. C -7.5267309454 -3.9648874228 -0.4767410694
  3586. C -5.3698501280 -5.4442863185 -0.4682065503
  3587. N -3.0644914292 -4.4444193493 -0.2946107534
  3588. C -2.9687619676 -1.9251077493 -0.1303911600
  3589. N -4.9215829006 -0.3208389836 -0.1332132264
  3590. C -0.4189129767 -0.7521150427 0.0842563191
  3591. O -0.2283098727 1.5369973535 0.3546273118
  3592. C 1.7559477702 -2.4600040078 -0.0300529129
  3593. C 4.0976286389 -1.5240313357 0.1843127016
  3594. H 1.4085296711 -4.4495936333 -0.3030003118
  3595. H -8.7867390074 -0.0793871211 -0.3088487443
  3596. H -9.3788873641 -4.7934833628 -0.6165734923
  3597. H -5.4603456189 -7.4838956020 -0.5994326280
  3598. C 6.3814240914 -3.0502299349 0.1134902006
  3599. H 4.3311951420 0.4991368615 0.4158645219
  3600. C 8.6236338019 -1.9807192080 -0.7777405601
  3601. C 10.8238391830 -3.3988292511 -0.8895423795
  3602. C 10.8152199015 -5.8976682836 -0.0791482792
  3603. C 8.5987332041 -6.9691147353 0.8417321607
  3604. C 6.3947147173 -5.5555799778 0.9367995040
  3605. H 4.6854998700 -6.3946591238 1.6866816674
  3606. H 8.6405826067 -0.0372701012 -1.4085688220
  3607. H 12.5435124537 -2.5517303749 -1.5943740553
  3608. H 12.5316257942 -6.9988220770 -0.1482166164
  3609. H 8.5893669051 -8.9015591771 1.5014577018
  3610. C -4.0062538585 7.4139587999 0.2172437088
  3611. S -4.9921805267 10.3969242271 0.0436454697
  3612. N -5.6398244869 5.4427364661 0.4083815247
  3613. N -1.5282180369 6.7720896425 0.1880171214
  3614. H -0.2299451655 8.1675977985 0.0593428441
  3615. H -0.9488440354 4.9554506002 0.2934721734
  3616. H -7.5072839480 5.8366136573 0.4491465469
  3617. H -5.0711331705 3.6249465756 0.5128653085
  3618. -0.0000251458 -0.0013875615 0.0002830697
  3619. 0.0003785252 -0.0003438837 0.0004257830
  3620. -0.0008839435 0.0019662662 -0.0002631629
  3621. 0.0037913247 -0.0049444411 0.0002470623
  3622. 0.0022819057 -0.0007365880 0.0009667311
  3623. -0.0004816461 0.0064202543 -0.0023389317
  3624. -0.0073903121 0.0009416025 -0.0013223568
  3625. -0.0008879286 0.0023120830 0.0003894851
  3626. 0.0056911053 -0.0021862139 -0.0015403561
  3627. -0.0074761601 0.0029910091 0.0002798449
  3628. -0.0000603526 -0.0015828901 -0.0000039607
  3629. 0.0002109705 0.0016715543 0.0001287011
  3630. 0.0003813197 0.0001163614 -0.0000065924
  3631. 0.0012356942 -0.0014700172 -0.0000257011
  3632. 0.0021361979 -0.0038278033 -0.0009520310
  3633. 0.0017621915 -0.0001089418 0.0020545606
  3634. -0.0016384283 0.0006206276 -0.0009369307
  3635. 0.0001492572 0.0002626142 -0.0002519825
  3636. 0.0001809225 -0.0002321627 0.0001782996
  3637. 0.0005647664 -0.0006166832 0.0002233762
  3638. -0.0003404942 0.0034251135 0.0010316011
  3639. -0.0015822695 -0.0018748117 0.0005924077
  3640. 0.0010493710 0.0005216161 -0.0006355151
  3641. 0.0008050287 0.0008335897 -0.0004401692
  3642. 0.0004166410 -0.0001980612 -0.0000318950
  3643. -0.0004365758 -0.0008955073 0.0002924440
  3644. -0.0026276972 0.0063532091 -0.0013336232
  3645. -0.0001469255 0.0007941668 0.0001349762
  3646. 0.0001754178 -0.0045630372 -0.0006409464
  3647. 0.0020329975 -0.0022255302 -0.0001853381
  3648. 0.0088483727 0.0044263841 -0.0004827062
  3649. 0.0028710976 -0.0044066793 0.0005622088
  3650. -0.0092255683 -0.0016574106 0.0002227909
  3651. -0.0017596594 -0.0003982284 0.0033788570
  3652.  
  3653. Previous optimization step data not found. Starting new optimization.
  3654.  
  3655. ---Fragment 1 Intrafragment Coordinates---
  3656. - Coordinate - - BOHR/RAD - - ANG/DEG -
  3657. H(6,34) = 4.001126 2.117305
  3658. H(8,32) = 3.494100 1.848998
  3659. R(1,2) = 2.619448 1.386152
  3660. R(1,6) = 2.515572 1.331183
  3661. R(1,12) = 2.045669 1.082521
  3662. R(2,3) = 2.615498 1.384062
  3663. R(2,13) = 2.033865 1.076275
  3664. R(3,4) = 2.518839 1.332912
  3665. R(3,14) = 2.045829 1.082606
  3666. R(4,5) = 2.526472 1.336952
  3667. R(5,6) = 2.527290 1.337384
  3668. R(5,7) = 2.814909 1.489586
  3669. R(7,8) = 2.312891 1.223929
  3670. R(7,9) = 2.767665 1.464585
  3671. R(9,10) = 2.530902 1.339296
  3672. R(9,11) = 2.038055 1.078492
  3673. R(10,15) = 2.747730 1.454036
  3674. R(10,16) = 2.049727 1.084669
  3675. R(15,17) = 2.639252 1.396632
  3676. R(15,21) = 2.637194 1.395543
  3677. R(17,18) = 2.620008 1.386448
  3678. R(17,23) = 2.043337 1.081287
  3679. R(18,19) = 2.626977 1.390136
  3680. R(18,24) = 2.042459 1.080823
  3681. R(19,20) = 2.628466 1.390924
  3682. R(19,25) = 2.040431 1.079750
  3683. R(20,21) = 2.620079 1.386486
  3684. R(20,26) = 2.041976 1.080567
  3685. R(21,22) = 2.046410 1.082913
  3686. R(27,28) = 3.146470 1.665040
  3687. R(27,29) = 2.567256 1.358533
  3688. R(27,30) = 2.559983 1.354685
  3689. R(29,33) = 1.908980 1.010189
  3690. R(29,34) = 1.907534 1.009424
  3691. R(30,31) = 1.910370 1.010924
  3692. R(30,32) = 1.909705 1.010572
  3693. B(1,2,3) = 2.045612 117.204941
  3694. B(1,2,13) = 2.119022 121.411045
  3695. B(1,6,5) = 2.020888 115.788342
  3696. B(2,1,6) = 2.130248 122.054234
  3697. B(2,1,12) = 2.127925 121.921128
  3698. B(2,3,4) = 2.129937 122.036376
  3699. B(2,3,14) = 2.126123 121.817900
  3700. B(3,2,13) = 2.118544 121.383634
  3701. B(3,4,5) = 2.020823 115.784616
  3702. B(4,3,14) = 2.027124 116.145654
  3703. B(4,5,6) = 2.218841 127.130226
  3704. B(4,5,7) = 2.042950 117.052396
  3705. B(5,7,8) = 2.089766 119.734785
  3706. B(5,7,9) = 2.039267 116.841412
  3707. B(6,1,12) = 2.025012 116.024613
  3708. B(6,5,7) = 2.021393 115.817303
  3709. B(7,8,32) = 2.821645 161.668360
  3710. B(7,9,10) = 2.089036 119.692974
  3711. B(7,9,11) = 2.064613 118.293605
  3712. B(8,7,9) = 2.154134 123.422770
  3713. B(9,10,15) = 2.166899 124.154165
  3714. B(9,10,16) = 2.071479 118.687030
  3715. B(10,9,11) = 2.129500 122.011379
  3716. B(10,15,17) = 2.082590 119.323596
  3717. B(10,15,21) = 2.122118 121.588379
  3718. B(15,10,16) = 2.044791 117.157899
  3719. B(15,17,18) = 2.104250 120.564671
  3720. B(15,17,23) = 2.090613 119.783286
  3721. B(15,21,20) = 2.100689 120.360609
  3722. B(15,21,22) = 2.094067 119.981190
  3723. B(17,15,21) = 2.078433 119.085454
  3724. B(17,18,19) = 2.093173 119.929959
  3725. B(17,18,24) = 2.091275 119.821225
  3726. B(18,17,23) = 2.088243 119.647517
  3727. B(18,19,20) = 2.092773 119.907037
  3728. B(18,19,25) = 2.094558 120.009334
  3729. B(19,18,24) = 2.098711 120.247294
  3730. B(19,20,21) = 2.096879 120.142303
  3731. B(19,20,26) = 2.097661 120.187134
  3732. B(20,19,25) = 2.095809 120.081025
  3733. B(20,21,22) = 2.088265 119.648769
  3734. B(21,20,26) = 2.088609 119.668472
  3735. B(27,29,33) = 2.055147 117.751271
  3736. B(27,29,34) = 2.148478 123.098739
  3737. B(27,30,31) = 2.066272 118.388641
  3738. B(27,30,32) = 2.131232 122.110579
  3739. B(28,27,29) = 2.132533 122.185115
  3740. B(28,27,30) = 2.141692 122.709937
  3741. B(29,27,30) = 2.008953 115.104541
  3742. B(31,30,32) = 2.085680 119.500685
  3743. B(33,29,34) = 2.079558 119.149911
  3744. L(8,32,30) = 3.033846 173.826580
  3745. l(8,32,30) = 3.141593 180.000000
  3746. D(1,2,3,4) = 0.004581 0.262469
  3747. D(1,2,3,14) = -3.138764 -179.837925
  3748. D(1,6,5,4) = 0.006365 0.364681
  3749. D(1,6,5,7) = -3.133426 -179.532113
  3750. D(2,1,6,5) = -0.001380 -0.079043
  3751. D(2,3,4,5) = -0.000385 -0.022076
  3752. D(3,2,1,6) = -0.003643 -0.208726
  3753. D(3,2,1,12) = 3.136905 179.731421
  3754. D(3,4,5,6) = -0.005492 -0.314674
  3755. D(3,4,5,7) = 3.134280 179.581007
  3756. D(4,3,2,13) = -3.140876 -179.958938
  3757. D(4,5,7,8) = -3.084282 -176.716315
  3758. D(4,5,7,9) = 0.051078 2.926550
  3759. D(5,4,3,14) = -3.140319 -179.927045
  3760. D(5,6,1,12) = 3.141200 179.977491
  3761. D(5,7,8,32) = -0.402665 -23.071028
  3762. D(5,7,9,10) = -3.126792 -179.152001
  3763. D(5,7,9,11) = 0.023689 1.357252
  3764. D(6,1,2,13) = -3.141370 -179.987254
  3765. D(6,5,7,8) = 0.055699 3.191294
  3766. D(6,5,7,9) = -3.092127 -177.165841
  3767. D(7,9,10,15) = 3.134302 179.582283
  3768. D(7,9,10,16) = -0.013518 -0.774541
  3769. D(8,7,9,10) = 0.008315 0.476443
  3770. D(8,7,9,11) = -3.124389 -179.014304
  3771. D(9,7,8,32) = 2.745591 157.310767
  3772. D(9,10,15,17) = 2.639233 151.216900
  3773. D(9,10,15,21) = -0.512636 -29.371855
  3774. D(10,15,17,18) = -3.130549 -179.367257
  3775. D(10,15,17,23) = -0.002512 -0.143900
  3776. D(10,15,21,20) = 3.138677 179.832963
  3777. D(10,15,21,22) = -0.022481 -1.288039
  3778. D(11,9,10,15) = -0.016520 -0.946542
  3779. D(11,9,10,16) = 3.118845 178.696634
  3780. D(12,1,2,13) = -0.000822 -0.047107
  3781. D(13,2,3,14) = -0.001036 -0.059332
  3782. D(15,17,18,19) = -0.014631 -0.838320
  3783. D(15,17,18,24) = 3.134773 179.609271
  3784. D(15,21,20,19) = -0.001081 -0.061949
  3785. D(15,21,20,26) = 3.131351 179.413197
  3786. D(16,10,15,17) = -0.496220 -28.431288
  3787. D(16,10,15,21) = 2.635097 150.979957
  3788. D(17,15,21,20) = -0.013167 -0.754425
  3789. D(17,15,21,22) = 3.108860 178.124572
  3790. D(17,18,19,20) = 0.000122 0.006966
  3791. D(17,18,19,25) = -3.131236 -179.406600
  3792. D(18,17,15,21) = 0.021060 1.206633
  3793. D(18,19,20,21) = 0.007707 0.441602
  3794. D(18,19,20,26) = -3.124677 -179.030802
  3795. D(19,18,17,23) = 3.140498 179.937274
  3796. D(19,20,21,22) = -3.123174 -178.944668
  3797. D(20,19,18,24) = 3.133869 179.557447
  3798. D(21,15,17,23) = -3.134088 -179.570010
  3799. D(21,20,19,25) = 3.139057 179.854743
  3800. D(22,21,20,26) = 0.009259 0.530478
  3801. D(23,17,18,24) = 0.006717 0.384865
  3802. D(24,18,19,25) = 0.002511 0.143880
  3803. D(25,19,20,26) = 0.006673 0.382340
  3804. D(28,27,29,33) = -0.003298 -0.188970
  3805. D(28,27,29,34) = 3.140108 179.914933
  3806. D(28,27,30,31) = 0.002517 0.144200
  3807. D(28,27,30,32) = -3.141046 -179.968708
  3808. D(29,27,30,31) = -3.135098 -179.627858
  3809. D(29,27,30,32) = 0.004524 0.259234
  3810. D(30,27,29,33) = 3.134339 179.584412
  3811. D(30,27,29,34) = -0.005440 -0.311685
  3812. D(7,8,30,27) = 0.459237 26.312337
  3813. D(7,8,30,31) = -2.651716 -151.932108
  3814. R(6,29) = 5.833352 3.086877
  3815.  
  3816. Current energy : -1232.6614455310
  3817.  
  3818. Generating empirical Hessian (Schlegel '84) for each fragment.
  3819. Taking RFO optimization step.
  3820. Going to follow RFO solution 1.
  3821. Using RFO vector 1.
  3822. Norm of target step-size 0.58751
  3823. Projected energy change by RFO approximation: -0.0049400902
  3824.  
  3825. Back-transformation to cartesian coordinates...
  3826. The INTCO_EXCEPTion handler:
  3827. TORS::compute_val: unable to compute torsion value
  3828. Dynamic level is 0.
  3829. exc.g_really_quit() is 0.
  3830.  
  3831. **** Optimization has failed! (in 1 steps) ****
  3832. --------------------------
  3833. OPTKING Finished Execution
  3834. --------------------------
  3835. Cleaning optimization helper files.
  3836.  
  3837. *** Psi4 exiting successfully. Buy a developer a beer!
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