----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.5 release Git: Rev {HEAD} e9f4d6d D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, and A. Jiang Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 28 April 2022 03:53PM Process ID: 34046 Host: mjolnir-pc PSIDATADIR: /home/zander/anaconda3/envs/optking/share/psi4 Memory: 500.0 MiB Threads: 6 ==> Input File <== -------------------------------------------------------------------------- import optking memory 20GB molecule H2O6 { -1 2 C -1.3547760167 11.5425323975 0.0000001077 C 1.3507498172 11.5425323975 0.0000001077 C -1.3507499163 -11.5425325798 0.0000001077 C 1.3547777103 -11.5425325699 -0.0000004900 C -2.6632893124 9.3261071404 -0.0001155054 C 2.6597991962 9.3263728153 -0.0002991312 C -2.6597992953 -9.3263729977 0.0002993466 C 2.6632891720 -9.3261054358 0.0001156284 C -2.6580449922 4.6565836695 -0.0000589898 C 2.6560800587 4.6569551969 -0.0002985249 C -2.6560801578 -4.6569553793 0.0002987403 C 2.6580448931 -4.6565838518 0.0000592052 C -2.6578997747 -0.0002222477 0.0001564673 C 2.6578990792 0.0002219645 -0.0001580422 C -1.3748809685 6.9403270478 -0.0003269083 C 1.3720881655 6.9402785918 -0.0001991349 C -1.3720882646 -6.9402787741 0.0001993503 C 1.3748808694 -6.9403272302 0.0003271237 C -1.3754938637 2.3139995893 -0.0001463970 C 1.3744754366 2.3139696311 -0.0000536697 C -1.3744755357 -2.3139698135 0.0000538851 C 1.3754937647 -2.3139997717 0.0001466124 H -2.3554797561 13.3302255474 0.0005165954 H 2.3512004658 13.3303682936 0.0002846917 H -2.3511987722 -13.3303684661 -0.0002850740 H 2.3554820461 -13.3302256191 -0.0005151874 H -4.7137176645 9.3247804056 0.0002310840 H 4.7102631125 9.3261791005 -0.0007554886 H -4.7102632116 -9.3261792828 0.0007557040 H 4.7137175242 -9.3247787009 -0.0002309611 H -4.7099233671 4.6568195840 0.0005769531 H 4.7079431968 4.6588687476 -0.0008190074 H -4.7079450885 -4.6588689399 0.0008198206 H 4.7099208377 -4.6568179900 -0.0005780227 H -4.7095815774 -0.0011320662 0.0007654917 H 4.7095814783 0.0011318838 -0.0007652763 units bohr } set { reference uks basis 6-311G(D,P) maxiter 1000 } E = psi4.optimize("B3LYP") -------------------------------------------------------------------------- Memory set to 18.626 GiB by Python driver. Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on mjolnir-pc *** at Thu Apr 28 15:53:02 2022 => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/zander/anaconda3/envs/optking/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/zander/anaconda3/envs/optking/share/psi4/basis/6-311g_d_p_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 6 Threads, 19073 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.354776016693 11.542532397506 0.000000107695 12.000000000000 C 1.350749817207 11.542532397506 0.000000107695 12.000000000000 C -1.350749916293 -11.542532579794 0.000000107695 12.000000000000 C 1.354777710307 -11.542532569894 -0.000000490005 12.000000000000 C -2.663289312393 9.326107140406 -0.000115505405 12.000000000000 C 2.659799196207 9.326372815306 -0.000299131205 12.000000000000 C -2.659799295293 -9.326372997694 0.000299346595 12.000000000000 C 2.663289172007 -9.326105435794 0.000115628395 12.000000000000 C -2.658044992193 4.656583669506 -0.000058989805 12.000000000000 C 2.656080058707 4.656955196906 -0.000298524905 12.000000000000 C -2.656080157793 -4.656955379294 0.000298740295 12.000000000000 C 2.658044893107 -4.656583851794 0.000059205195 12.000000000000 C -2.657899774693 -0.000222247694 0.000156467295 12.000000000000 C 2.657899079207 0.000221964506 -0.000158042205 12.000000000000 C -1.374880968493 6.940327047806 -0.000326908305 12.000000000000 C 1.372088165507 6.940278591806 -0.000199134905 12.000000000000 C -1.372088264593 -6.940278774094 0.000199350295 12.000000000000 C 1.374880869407 -6.940327230194 0.000327123695 12.000000000000 C -1.375493863693 2.313999589306 -0.000146397005 12.000000000000 C 1.374475436607 2.313969631106 -0.000053669705 12.000000000000 C -1.374475535693 -2.313969813494 0.000053885095 12.000000000000 C 1.375493764707 -2.313999771694 0.000146612395 12.000000000000 H -2.355479756093 13.330225547406 0.000516595395 1.007825032230 H 2.351200465807 13.330368293606 0.000284691695 1.007825032230 H -2.351198772193 -13.330368466094 -0.000285074005 1.007825032230 H 2.355482046107 -13.330225619094 -0.000515187405 1.007825032230 H -4.713717664493 9.324780405606 0.000231083995 1.007825032230 H 4.710263112507 9.326179100506 -0.000755488605 1.007825032230 H -4.710263211593 -9.326179282794 0.000755703995 1.007825032230 H 4.713717524207 -9.324778700894 -0.000230961105 1.007825032230 H -4.709923367093 4.656819584006 0.000576953095 1.007825032230 H 4.707943196807 4.658868747606 -0.000819007405 1.007825032230 H -4.707945088493 -4.658868939894 0.000819820595 1.007825032230 H 4.709920837707 -4.656817989994 -0.000578022705 1.007825032230 H -4.709581577393 -0.001132066194 0.000765491695 1.007825032230 H 4.709581478307 0.001131883806 -0.000765276305 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04415 B = 0.00393 C = 0.00361 [cm^-1] Rotational constants: A = 1323.59424 B = 117.69241 C = 108.08189 [MHz] Nuclear repulsion = 1494.142780311588467 Charge = -1 Multiplicity = 2 Electrons = 147 Nalpha = 74 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.1.5 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740370 Total Blocks = 5472 Max Points = 256 Max Functions = 296 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G(D,P) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-22 entry C line 125 file /home/zander/anaconda3/envs/optking/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-36 entry H line 51 file /home/zander/anaconda3/envs/optking/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 2.441 GiB; user supplied 9.793 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 6 Memory [MiB]: 10027 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.5625 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 4.177 [GiB]. Minimum eigenvalue in the overlap matrix is 4.3173771192E-05. Reciprocal condition number of the overlap matrix is 6.3280643480E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 480 480 ------------------------- Total 480 480 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -846.77823420563527 -8.46778e+02 0.00000e+00 @DF-UKS iter 1: -845.71487329706270 1.06336e+00 3.17006e-03 DIIS @DF-UKS iter 2: -845.14220659350940 5.72667e-01 3.62589e-03 DIIS @DF-UKS iter 3: -846.95053691918793 -1.80833e+00 7.53859e-04 DIIS @DF-UKS iter 4: -847.00752135286166 -5.69844e-02 4.82255e-04 DIIS @DF-UKS iter 5: -847.03709239912268 -2.95710e-02 1.21615e-04 DIIS @DF-UKS iter 6: -847.03835976572464 -1.26737e-03 6.92677e-05 DIIS @DF-UKS iter 7: -847.03900266225537 -6.42897e-04 1.62809e-05 DIIS @DF-UKS iter 8: -847.03903567062753 -3.30084e-05 8.37349e-06 DIIS @DF-UKS iter 9: -847.03904912689177 -1.34563e-05 2.14048e-06 DIIS @DF-UKS iter 10: -847.03905151264371 -2.38575e-06 6.86179e-07 DIIS @DF-UKS iter 11: -847.03905164901516 -1.36371e-07 4.34455e-07 DIIS @DF-UKS iter 12: -847.03905167093853 -2.19234e-08 1.84024e-07 DIIS @DF-UKS iter 13: -847.03905167452785 -3.58932e-09 1.13299e-07 DIIS @DF-UKS iter 14: -847.03905167638732 -1.85946e-09 3.74102e-08 DIIS @DF-UKS iter 15: -847.03905167652829 -1.40972e-10 3.66690e-08 DIIS @DF-UKS iter 16: -847.03905167673202 -2.03727e-10 6.41063e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Nalpha = 74.0000863654 ; deviation = 8.637e-05 Nbeta = 73.0000678510 ; deviation = 6.785e-05 Ntotal = 147.0001542164 ; deviation = 1.542e-04 @Spin Contamination Metric: 1.287846836E-02 @S^2 Expected: 7.500000000E-01 @S^2 Observed: 7.628784684E-01 @S Expected: 5.000000000E-01 @S Observed: 5.000000000E-01 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -10.054460 2A -10.054458 3A -10.054107 4A -10.054107 5A -10.053525 6A -10.053524 7A -10.053163 8A -10.053163 9A -10.052297 10A -10.052297 11A -10.052250 12A -10.052250 13A -10.052032 14A -10.052019 15A -10.051675 16A -10.051672 17A -10.036860 18A -10.036859 19A -10.036849 20A -10.036848 21A -10.030525 22A -10.030515 23A -0.757541 24A -0.747258 25A -0.724503 26A -0.693595 27A -0.663065 28A -0.654724 29A -0.652905 30A -0.630057 31A -0.610659 32A -0.599510 33A -0.560779 34A -0.543333 35A -0.496323 36A -0.495326 37A -0.479131 38A -0.469873 39A -0.463274 40A -0.448910 41A -0.398052 42A -0.397227 43A -0.395259 44A -0.367614 45A -0.357108 46A -0.345701 47A -0.329562 48A -0.328006 49A -0.323500 50A -0.310838 51A -0.305929 52A -0.298885 53A -0.286733 54A -0.283079 55A -0.282006 56A -0.276186 57A -0.272103 58A -0.268674 59A -0.253945 60A -0.241154 61A -0.237689 62A -0.228076 63A -0.210216 64A -0.207586 65A -0.204266 66A -0.197761 67A -0.185934 68A -0.170727 69A -0.160213 70A -0.141373 71A -0.115075 72A -0.101844 73A -0.054552 74A -0.001642 Alpha Virtual: 75A 0.073328 76A 0.103081 77A 0.119428 78A 0.142096 79A 0.146986 80A 0.146990 81A 0.147624 82A 0.157485 83A 0.160641 84A 0.165335 85A 0.178519 86A 0.183366 87A 0.186217 88A 0.198813 89A 0.199293 90A 0.207830 91A 0.214237 92A 0.221167 93A 0.242655 94A 0.261129 95A 0.266482 96A 0.290630 97A 0.307426 98A 0.311543 99A 0.324027 100A 0.350010 101A 0.359582 102A 0.369388 103A 0.372890 104A 0.375912 105A 0.392455 106A 0.394500 107A 0.404585 108A 0.409235 109A 0.412013 110A 0.415656 111A 0.419922 112A 0.430247 113A 0.442882 114A 0.449506 115A 0.466755 116A 0.488940 117A 0.489227 118A 0.491143 119A 0.496523 120A 0.497700 121A 0.502316 122A 0.503678 123A 0.511307 124A 0.515152 125A 0.517823 126A 0.519733 127A 0.523644 128A 0.528461 129A 0.538136 130A 0.539817 131A 0.541243 132A 0.542371 133A 0.543988 134A 0.546584 135A 0.558567 136A 0.566740 137A 0.572283 138A 0.573536 139A 0.581738 140A 0.582090 141A 0.586271 142A 0.589612 143A 0.598269 144A 0.600314 145A 0.603055 146A 0.605076 147A 0.605498 148A 0.610375 149A 0.611969 150A 0.613321 151A 0.629320 152A 0.636487 153A 0.639836 154A 0.645395 155A 0.655294 156A 0.655407 157A 0.678112 158A 0.696160 159A 0.701702 160A 0.709434 161A 0.711437 162A 0.724197 163A 0.725027 164A 0.727353 165A 0.731215 166A 0.742084 167A 0.743020 168A 0.743861 169A 0.744608 170A 0.745201 171A 0.763568 172A 0.772984 173A 0.777669 174A 0.783524 175A 0.795873 176A 0.801664 177A 0.802472 178A 0.820938 179A 0.828408 180A 0.839831 181A 0.841859 182A 0.843614 183A 0.852388 184A 0.881668 185A 0.883060 186A 0.888705 187A 0.897659 188A 0.903721 189A 0.913336 190A 0.920358 191A 0.922742 192A 0.933350 193A 0.936235 194A 0.952695 195A 0.952763 196A 0.970961 197A 0.970968 198A 0.972711 199A 1.004696 200A 1.021845 201A 1.024000 202A 1.037101 203A 1.048319 204A 1.055037 205A 1.069849 206A 1.084070 207A 1.087532 208A 1.089462 209A 1.091379 210A 1.091386 211A 1.116204 212A 1.129393 213A 1.140721 214A 1.154813 215A 1.154930 216A 1.155728 217A 1.163514 218A 1.180982 219A 1.183773 220A 1.186334 221A 1.186417 222A 1.201257 223A 1.202256 224A 1.204869 225A 1.210313 226A 1.227380 227A 1.227714 228A 1.246475 229A 1.256332 230A 1.257785 231A 1.261853 232A 1.275586 233A 1.280952 234A 1.307426 235A 1.309115 236A 1.323791 237A 1.333566 238A 1.358090 239A 1.363236 240A 1.398181 241A 1.399550 242A 1.427928 243A 1.446733 244A 1.454716 245A 1.474666 246A 1.499997 247A 1.520720 248A 1.525768 249A 1.531621 250A 1.534345 251A 1.552829 252A 1.564383 253A 1.565519 254A 1.571566 255A 1.586646 256A 1.595456 257A 1.601509 258A 1.614730 259A 1.624246 260A 1.628044 261A 1.632672 262A 1.634846 263A 1.650441 264A 1.655968 265A 1.659006 266A 1.659139 267A 1.666251 268A 1.673377 269A 1.676797 270A 1.698434 271A 1.705099 272A 1.711668 273A 1.726521 274A 1.729304 275A 1.743964 276A 1.753119 277A 1.772964 278A 1.798323 279A 1.814617 280A 1.820938 281A 1.825560 282A 1.831923 283A 1.839194 284A 1.845426 285A 1.845689 286A 1.852125 287A 1.856847 288A 1.860827 289A 1.901311 290A 1.916187 291A 1.916368 292A 1.923315 293A 1.929123 294A 1.943216 295A 1.947779 296A 1.950887 297A 1.957538 298A 1.961311 299A 1.975389 300A 1.998467 301A 2.000810 302A 2.006298 303A 2.008054 304A 2.011071 305A 2.015805 306A 2.032918 307A 2.038920 308A 2.039263 309A 2.046085 310A 2.048164 311A 2.053111 312A 2.063602 313A 2.069679 314A 2.071321 315A 2.081791 316A 2.103146 317A 2.121520 318A 2.128513 319A 2.134656 320A 2.142911 321A 2.156851 322A 2.184626 323A 2.208543 324A 2.219186 325A 2.221257 326A 2.224729 327A 2.248830 328A 2.269409 329A 2.284728 330A 2.287597 331A 2.298590 332A 2.327365 333A 2.340726 334A 2.342327 335A 2.350667 336A 2.366100 337A 2.371020 338A 2.396546 339A 2.400428 340A 2.400519 341A 2.408603 342A 2.414452 343A 2.416664 344A 2.455474 345A 2.484471 346A 2.512451 347A 2.522907 348A 2.529534 349A 2.549930 350A 2.554133 351A 2.591910 352A 2.592607 353A 2.602638 354A 2.644461 355A 2.652935 356A 2.662153 357A 2.662509 358A 2.677482 359A 2.690303 360A 2.708081 361A 2.710364 362A 2.717860 363A 2.719109 364A 2.723612 365A 2.738887 366A 2.740343 367A 2.742858 368A 2.751199 369A 2.756338 370A 2.764846 371A 2.784360 372A 2.788343 373A 2.789823 374A 2.793360 375A 2.813165 376A 2.813779 377A 2.816502 378A 2.822389 379A 2.822606 380A 2.826111 381A 2.828341 382A 2.834598 383A 2.857524 384A 2.873001 385A 2.875989 386A 2.891125 387A 2.895119 388A 2.903470 389A 2.908720 390A 2.913951 391A 2.916249 392A 2.936503 393A 2.948760 394A 2.989865 395A 2.991466 396A 2.997634 397A 3.001887 398A 3.035260 399A 3.052493 400A 3.055640 401A 3.065969 402A 3.088475 403A 3.090327 404A 3.123817 405A 3.127904 406A 3.158504 407A 3.187361 408A 3.205225 409A 3.207910 410A 3.288246 411A 3.289151 412A 3.303508 413A 3.331492 414A 3.332980 415A 3.371159 416A 3.419243 417A 3.425211 418A 3.447469 419A 3.485501 420A 3.491050 421A 3.492089 422A 3.492431 423A 3.515624 424A 3.530588 425A 3.549955 426A 3.580574 427A 3.583719 428A 3.601967 429A 3.604592 430A 3.631997 431A 3.658921 432A 3.703596 433A 3.717684 434A 3.752203 435A 3.756580 436A 3.764681 437A 3.771624 438A 3.791854 439A 3.811514 440A 3.812611 441A 4.124901 442A 4.125487 443A 4.138209 444A 4.141334 445A 4.288338 446A 4.291264 447A 4.308000 448A 4.344373 449A 4.357939 450A 4.362264 451A 4.386708 452A 4.517396 453A 4.758899 454A 4.921355 455A 4.924708 456A 4.940725 457A 4.961941 458A 4.968222 459A 23.527674 460A 23.676052 461A 23.821604 462A 23.912204 463A 23.935505 464A 23.949335 465A 23.991055 466A 24.019889 467A 24.026492 468A 24.056239 469A 24.111525 470A 24.119473 471A 24.232510 472A 24.239830 473A 24.243790 474A 24.264410 475A 24.276416 476A 24.283149 477A 24.283441 478A 24.284351 479A 24.330042 480A 24.330487 Beta Occupied: 1A -10.054605 2A -10.054603 3A -10.054251 4A -10.054251 5A -10.053087 6A -10.053087 7A -10.052727 8A -10.052713 9A -10.052713 10A -10.052712 11A -10.052367 12A -10.052365 13A -10.051589 14A -10.051589 15A -10.051565 16A -10.051565 17A -10.034795 18A -10.034794 19A -10.034784 20A -10.034781 21A -10.027814 22A -10.027803 23A -0.755682 24A -0.745524 25A -0.722736 26A -0.691781 27A -0.659702 28A -0.652614 29A -0.650461 30A -0.627331 31A -0.610149 32A -0.596795 33A -0.557292 34A -0.539137 35A -0.494985 36A -0.494484 37A -0.477324 38A -0.467985 39A -0.460963 40A -0.446021 41A -0.397261 42A -0.396334 43A -0.393706 44A -0.366304 45A -0.356159 46A -0.344468 47A -0.328689 48A -0.326834 49A -0.323058 50A -0.309892 51A -0.305097 52A -0.297994 53A -0.285501 54A -0.281445 55A -0.277067 56A -0.274893 57A -0.271097 58A -0.264049 59A -0.253251 60A -0.236662 61A -0.236118 62A -0.227502 63A -0.209717 64A -0.206146 65A -0.198660 66A -0.197320 67A -0.177080 68A -0.164011 69A -0.153425 70A -0.133503 71A -0.112975 72A -0.092588 73A -0.038757 Beta Virtual: 74A 0.041528 75A 0.086448 76A 0.102096 77A 0.129716 78A 0.147188 79A 0.147195 80A 0.150363 81A 0.156412 82A 0.157964 83A 0.165654 84A 0.169522 85A 0.179220 86A 0.183763 87A 0.186773 88A 0.199211 89A 0.199822 90A 0.212244 91A 0.214664 92A 0.221856 93A 0.243086 94A 0.262573 95A 0.270948 96A 0.291409 97A 0.310978 98A 0.311321 99A 0.326213 100A 0.350416 101A 0.361025 102A 0.369425 103A 0.373357 104A 0.376044 105A 0.393603 106A 0.395253 107A 0.404392 108A 0.409081 109A 0.412357 110A 0.416463 111A 0.422132 112A 0.432685 113A 0.444470 114A 0.452101 115A 0.467553 116A 0.489519 117A 0.492656 118A 0.493184 119A 0.499126 120A 0.500247 121A 0.505927 122A 0.507020 123A 0.513490 124A 0.518547 125A 0.519664 126A 0.523495 127A 0.524760 128A 0.537174 129A 0.542998 130A 0.543395 131A 0.543602 132A 0.543899 133A 0.544327 134A 0.548571 135A 0.559476 136A 0.571671 137A 0.573355 138A 0.577697 139A 0.582214 140A 0.583831 141A 0.588069 142A 0.590533 143A 0.599424 144A 0.603647 145A 0.604206 146A 0.606112 147A 0.609492 148A 0.611784 149A 0.614334 150A 0.616452 151A 0.629362 152A 0.640119 153A 0.640617 154A 0.646817 155A 0.658216 156A 0.660263 157A 0.680152 158A 0.696708 159A 0.703399 160A 0.710630 161A 0.712222 162A 0.726271 163A 0.727992 164A 0.729179 165A 0.735280 166A 0.743107 167A 0.743949 168A 0.744669 169A 0.745359 170A 0.745822 171A 0.764230 172A 0.774536 173A 0.777798 174A 0.784794 175A 0.796462 176A 0.803284 177A 0.804938 178A 0.821965 179A 0.829381 180A 0.841031 181A 0.842566 182A 0.844988 183A 0.853245 184A 0.882636 185A 0.885214 186A 0.889573 187A 0.900061 188A 0.904163 189A 0.915004 190A 0.921231 191A 0.923478 192A 0.935018 193A 0.937162 194A 0.953727 195A 0.954025 196A 0.971855 197A 0.972336 198A 0.974489 199A 1.006008 200A 1.023279 201A 1.025194 202A 1.038508 203A 1.048400 204A 1.057679 205A 1.073596 206A 1.086419 207A 1.089754 208A 1.090376 209A 1.092242 210A 1.092354 211A 1.117966 212A 1.130538 213A 1.142837 214A 1.156257 215A 1.157294 216A 1.158075 217A 1.164833 218A 1.183412 219A 1.188076 220A 1.189627 221A 1.189681 222A 1.203076 223A 1.205236 224A 1.205800 225A 1.212883 226A 1.229757 227A 1.231148 228A 1.248790 229A 1.257601 230A 1.260725 231A 1.261927 232A 1.279677 233A 1.282956 234A 1.308913 235A 1.309541 236A 1.324297 237A 1.335365 238A 1.359144 239A 1.364712 240A 1.399716 241A 1.401166 242A 1.429465 243A 1.448263 244A 1.456622 245A 1.476515 246A 1.500619 247A 1.522201 248A 1.526399 249A 1.533016 250A 1.534572 251A 1.553697 252A 1.568295 253A 1.568879 254A 1.572409 255A 1.587144 256A 1.596663 257A 1.604745 258A 1.616642 259A 1.627667 260A 1.631806 261A 1.633107 262A 1.636879 263A 1.652705 264A 1.659238 265A 1.660262 266A 1.660370 267A 1.671252 268A 1.675034 269A 1.677723 270A 1.701080 271A 1.706524 272A 1.713168 273A 1.727198 274A 1.731035 275A 1.744462 276A 1.754048 277A 1.775259 278A 1.798604 279A 1.815467 280A 1.821721 281A 1.827760 282A 1.833288 283A 1.840116 284A 1.846411 285A 1.846663 286A 1.855522 287A 1.857744 288A 1.862525 289A 1.903143 290A 1.916633 291A 1.918682 292A 1.926325 293A 1.930058 294A 1.943419 295A 1.952607 296A 1.955674 297A 1.959418 298A 1.963472 299A 1.976801 300A 1.999774 301A 2.004203 302A 2.008657 303A 2.010488 304A 2.012147 305A 2.022239 306A 2.033568 307A 2.039047 308A 2.041085 309A 2.047040 310A 2.048998 311A 2.056894 312A 2.065806 313A 2.070931 314A 2.072158 315A 2.085871 316A 2.106037 317A 2.121778 318A 2.131314 319A 2.135070 320A 2.142913 321A 2.160440 322A 2.185018 323A 2.209068 324A 2.219624 325A 2.221451 326A 2.228319 327A 2.251790 328A 2.273423 329A 2.285046 330A 2.292908 331A 2.301399 332A 2.327449 333A 2.341262 334A 2.343743 335A 2.351488 336A 2.366282 337A 2.374575 338A 2.398252 339A 2.401744 340A 2.403078 341A 2.408197 342A 2.415295 343A 2.417732 344A 2.456120 345A 2.487354 346A 2.512702 347A 2.525311 348A 2.529696 349A 2.551601 350A 2.555372 351A 2.595279 352A 2.596118 353A 2.606028 354A 2.646114 355A 2.655963 356A 2.663477 357A 2.665092 358A 2.678125 359A 2.693760 360A 2.708527 361A 2.710972 362A 2.718107 363A 2.719998 364A 2.724101 365A 2.739711 366A 2.743772 367A 2.744437 368A 2.751509 369A 2.756651 370A 2.765243 371A 2.784624 372A 2.789304 373A 2.790412 374A 2.793903 375A 2.813770 376A 2.819491 377A 2.822055 378A 2.822968 379A 2.826715 380A 2.827525 381A 2.829037 382A 2.843482 383A 2.858424 384A 2.873786 385A 2.880330 386A 2.892541 387A 2.895514 388A 2.904403 389A 2.910592 390A 2.914164 391A 2.916816 392A 2.940318 393A 2.953762 394A 2.991586 395A 2.996275 396A 2.998386 397A 3.004675 398A 3.035819 399A 3.056512 400A 3.060801 401A 3.066691 402A 3.089473 403A 3.091155 404A 3.124367 405A 3.134238 406A 3.161343 407A 3.189533 408A 3.206386 409A 3.209716 410A 3.288823 411A 3.289675 412A 3.303539 413A 3.332310 414A 3.333484 415A 3.371889 416A 3.419954 417A 3.426041 418A 3.448428 419A 3.485784 420A 3.492207 421A 3.492794 422A 3.493440 423A 3.516365 424A 3.531254 425A 3.551270 426A 3.581339 427A 3.584299 428A 3.602484 429A 3.605075 430A 3.632721 431A 3.659843 432A 3.704186 433A 3.718673 434A 3.754505 435A 3.757495 436A 3.766956 437A 3.772113 438A 3.793600 439A 3.813965 440A 3.815094 441A 4.126165 442A 4.126762 443A 4.139350 444A 4.142483 445A 4.289301 446A 4.292542 447A 4.310862 448A 4.345945 449A 4.360160 450A 4.365338 451A 4.388984 452A 4.519595 453A 4.761505 454A 4.922726 455A 4.926200 456A 4.941923 457A 4.963349 458A 4.970230 459A 23.528337 460A 23.676694 461A 23.822238 462A 23.912859 463A 23.936133 464A 23.949990 465A 23.991715 466A 24.020599 467A 24.027119 468A 24.056819 469A 24.111005 470A 24.118963 471A 24.234371 472A 24.241294 473A 24.245221 474A 24.266387 475A 24.277825 476A 24.283819 477A 24.284107 478A 24.285802 479A 24.330671 480A 24.331118 Final Occupation by Irrep: A DOCC [ 73 ] SOCC [ 1 ] @DF-UKS Final Energy: -847.03905167673202 => Energetics <= Nuclear Repulsion Energy = 1494.1427803115884672 One-Electron Energy = -4129.1109585997473914 Two-Electron Energy = 1889.2268171112475557 DFT Exchange-Correlation Energy = -101.2976904998203764 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -847.0390516767317877 UHF NO Occupations: HONO-2 : 72 A 1.9982159 HONO-1 : 73 A 1.9978342 HONO-0 : 74 A 1.0000000 LUNO+0 : 75 A 0.0021658 LUNO+1 : 76 A 0.0017841 LUNO+2 : 77 A 0.0007902 LUNO+3 : 78 A 0.0005346 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: -0.0000 Z: -0.0000 Dipole Moment: [e a0] X: 0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000 *** tstop() called on mjolnir-pc at Thu Apr 28 15:55:57 2022 Module time: user time = 1014.82 seconds = 16.91 minutes system time = 18.25 seconds = 0.30 minutes total time = 175 seconds = 2.92 minutes Total time: user time = 1014.82 seconds = 16.91 minutes system time = 18.25 seconds = 0.30 minutes total time = 175 seconds = 2.92 minutes *** tstart() called on mjolnir-pc *** at Thu Apr 28 15:55:57 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.354776016693 11.542532397506 0.000000107695 12.000000000000 C 1.350749817207 11.542532397506 0.000000107695 12.000000000000 C -1.350749916293 -11.542532579794 0.000000107695 12.000000000000 C 1.354777710307 -11.542532569894 -0.000000490005 12.000000000000 C -2.663289312393 9.326107140406 -0.000115505405 12.000000000000 C 2.659799196207 9.326372815306 -0.000299131205 12.000000000000 C -2.659799295293 -9.326372997694 0.000299346595 12.000000000000 C 2.663289172007 -9.326105435794 0.000115628395 12.000000000000 C -2.658044992193 4.656583669506 -0.000058989805 12.000000000000 C 2.656080058707 4.656955196906 -0.000298524905 12.000000000000 C -2.656080157793 -4.656955379294 0.000298740295 12.000000000000 C 2.658044893107 -4.656583851794 0.000059205195 12.000000000000 C -2.657899774693 -0.000222247694 0.000156467295 12.000000000000 C 2.657899079207 0.000221964506 -0.000158042205 12.000000000000 C -1.374880968493 6.940327047806 -0.000326908305 12.000000000000 C 1.372088165507 6.940278591806 -0.000199134905 12.000000000000 C -1.372088264593 -6.940278774094 0.000199350295 12.000000000000 C 1.374880869407 -6.940327230194 0.000327123695 12.000000000000 C -1.375493863693 2.313999589306 -0.000146397005 12.000000000000 C 1.374475436607 2.313969631106 -0.000053669705 12.000000000000 C -1.374475535693 -2.313969813494 0.000053885095 12.000000000000 C 1.375493764707 -2.313999771694 0.000146612395 12.000000000000 H -2.355479756093 13.330225547406 0.000516595395 1.007825032230 H 2.351200465807 13.330368293606 0.000284691695 1.007825032230 H -2.351198772193 -13.330368466094 -0.000285074005 1.007825032230 H 2.355482046107 -13.330225619094 -0.000515187405 1.007825032230 H -4.713717664493 9.324780405606 0.000231083995 1.007825032230 H 4.710263112507 9.326179100506 -0.000755488605 1.007825032230 H -4.710263211593 -9.326179282794 0.000755703995 1.007825032230 H 4.713717524207 -9.324778700894 -0.000230961105 1.007825032230 H -4.709923367093 4.656819584006 0.000576953095 1.007825032230 H 4.707943196807 4.658868747606 -0.000819007405 1.007825032230 H -4.707945088493 -4.658868939894 0.000819820595 1.007825032230 H 4.709920837707 -4.656817989994 -0.000578022705 1.007825032230 H -4.709581577393 -0.001132066194 0.000765491695 1.007825032230 H 4.709581478307 0.001131883806 -0.000765276305 1.007825032230 Nuclear repulsion = 1494.142780311588467 ==> Basis Set <== Basis Set: 6-311G(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 6 Integrals threads: 6 Memory [MiB]: 14305 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.1.5 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740370 Total Blocks = 5472 Max Points = 256 Max Functions = 296 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.011544103384 -0.009549854033 -0.000017530610 2 0.011532591776 -0.009584029991 0.000004831040 3 -0.011533421190 0.009583861760 -0.000004781009 4 0.011544666119 0.009549453677 0.000017434400 5 -0.002565000049 0.012075389501 -0.000002632301 6 0.002549793524 0.012014739984 0.000004008071 7 -0.002549836837 -0.012014630249 -0.000004011286 8 0.002564812035 -0.012074438445 0.000002658007 9 -0.001901429536 0.010930107265 -0.000002170878 10 0.001894420910 0.010844869239 0.000004178480 11 -0.001893878960 -0.010844919996 -0.000004214964 12 0.001902279622 -0.010930348026 0.000002186227 13 -0.001256527802 0.000044078321 -0.000003188108 14 0.001256125576 -0.000044021566 0.000003013517 15 -0.002160039096 -0.013500347437 -0.000028711646 16 0.002162560043 -0.013575106869 0.000029236509 17 -0.002162506656 0.013575088492 -0.000029254129 18 0.002160236190 0.013499924081 0.000028717542 19 0.004285118639 -0.006387035745 -0.000029945342 20 -0.004284373098 -0.006452477696 0.000031089276 21 0.004284478902 0.006452416391 -0.000031008015 22 -0.004284905950 0.006387115615 0.000030028760 23 0.000354142089 -0.001398342042 0.000005012943 24 -0.000361285965 -0.001398529820 0.000006145877 25 0.000361497326 0.001398754117 -0.000006161978 26 -0.000354093137 0.001398228444 -0.000004968416 27 0.001084086499 0.000314389145 0.000006044659 28 -0.001073644972 0.000339841622 -0.000010194712 29 0.001073649377 -0.000339841824 0.000010193994 30 -0.001084111922 -0.000314444127 -0.000006051935 31 0.000854026526 0.000168303415 0.000012044539 32 -0.000860238288 0.000208338403 -0.000010687266 33 0.000859615192 -0.000208331224 0.000010705565 34 -0.000854887884 -0.000168198779 -0.000012065203 35 0.000747505081 -0.000020194460 0.000011515330 36 -0.000747320699 0.000020192802 -0.000011466969 *** tstop() called on mjolnir-pc at Thu Apr 28 15:56:39 2022 Module time: user time = 221.44 seconds = 3.69 minutes system time = 5.18 seconds = 0.09 minutes total time = 42 seconds = 0.70 minutes Total time: user time = 1236.27 seconds = 20.60 minutes system time = 23.43 seconds = 0.39 minutes total time = 217 seconds = 3.62 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Internal coordinates to be generated automatically. 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 ---Fragment 1 Bond Connectivity--- 1 : 2 5 23 2 : 1 6 24 3 : 4 7 25 4 : 3 8 26 5 : 1 15 27 6 : 2 16 28 7 : 3 17 29 8 : 4 18 30 9 : 15 19 31 10 : 16 20 32 11 : 17 21 33 12 : 18 22 34 13 : 19 21 35 14 : 20 22 36 15 : 5 9 16 16 : 6 10 15 17 : 7 11 18 18 : 8 12 17 19 : 9 13 20 20 : 10 14 19 21 : 11 13 22 22 : 12 14 21 23 : 1 24 : 2 25 : 3 26 : 4 27 : 5 28 : 6 29 : 7 30 : 8 31 : 9 32 : 10 33 : 11 34 : 12 35 : 13 36 : 14 ---Fragment 1 Geometry and Gradient--- C -1.3547760167 11.5425323975 0.0000001077 C 1.3507498172 11.5425323975 0.0000001077 C -1.3507499163 -11.5425325798 0.0000001077 C 1.3547777103 -11.5425325699 -0.0000004900 C -2.6632893124 9.3261071404 -0.0001155054 C 2.6597991962 9.3263728153 -0.0002991312 C -2.6597992953 -9.3263729977 0.0002993466 C 2.6632891720 -9.3261054358 0.0001156284 C -2.6580449922 4.6565836695 -0.0000589898 C 2.6560800587 4.6569551969 -0.0002985249 C -2.6560801578 -4.6569553793 0.0002987403 C 2.6580448931 -4.6565838518 0.0000592052 C -2.6578997747 -0.0002222477 0.0001564673 C 2.6578990792 0.0002219645 -0.0001580422 C -1.3748809685 6.9403270478 -0.0003269083 C 1.3720881655 6.9402785918 -0.0001991349 C -1.3720882646 -6.9402787741 0.0001993503 C 1.3748808694 -6.9403272302 0.0003271237 C -1.3754938637 2.3139995893 -0.0001463970 C 1.3744754366 2.3139696311 -0.0000536697 C -1.3744755357 -2.3139698135 0.0000538851 C 1.3754937647 -2.3139997717 0.0001466124 H -2.3554797561 13.3302255474 0.0005165954 H 2.3512004658 13.3303682936 0.0002846917 H -2.3511987722 -13.3303684661 -0.0002850740 H 2.3554820461 -13.3302256191 -0.0005151874 H -4.7137176645 9.3247804056 0.0002310840 H 4.7102631125 9.3261791005 -0.0007554886 H -4.7102632116 -9.3261792828 0.0007557040 H 4.7137175242 -9.3247787009 -0.0002309611 H -4.7099233671 4.6568195840 0.0005769531 H 4.7079431968 4.6588687476 -0.0008190074 H -4.7079450885 -4.6588689399 0.0008198206 H 4.7099208377 -4.6568179900 -0.0005780227 H -4.7095815774 -0.0011320662 0.0007654917 H 4.7095814783 0.0011318838 -0.0007652763 -0.0115441034 -0.0095498540 -0.0000175306 0.0115325918 -0.0095840300 0.0000048310 -0.0115334212 0.0095838618 -0.0000047810 0.0115446661 0.0095494537 0.0000174344 -0.0025650000 0.0120753895 -0.0000026323 0.0025497935 0.0120147400 0.0000040081 -0.0025498368 -0.0120146302 -0.0000040113 0.0025648120 -0.0120744384 0.0000026580 -0.0019014295 0.0109301073 -0.0000021709 0.0018944209 0.0108448692 0.0000041785 -0.0018938790 -0.0108449200 -0.0000042150 0.0019022796 -0.0109303480 0.0000021862 -0.0012565278 0.0000440783 -0.0000031881 0.0012561256 -0.0000440216 0.0000030135 -0.0021600391 -0.0135003474 -0.0000287116 0.0021625600 -0.0135751069 0.0000292365 -0.0021625067 0.0135750885 -0.0000292541 0.0021602362 0.0134999241 0.0000287175 0.0042851186 -0.0063870357 -0.0000299453 -0.0042843731 -0.0064524777 0.0000310893 0.0042844789 0.0064524164 -0.0000310080 -0.0042849060 0.0063871156 0.0000300288 0.0003541421 -0.0013983420 0.0000050129 -0.0003612860 -0.0013985298 0.0000061459 0.0003614973 0.0013987541 -0.0000061620 -0.0003540931 0.0013982284 -0.0000049684 0.0010840865 0.0003143891 0.0000060447 -0.0010736450 0.0003398416 -0.0000101947 0.0010736494 -0.0003398418 0.0000101940 -0.0010841119 -0.0003144441 -0.0000060519 0.0008540265 0.0001683034 0.0000120445 -0.0008602383 0.0002083384 -0.0000106873 0.0008596152 -0.0002083312 0.0000107056 -0.0008548879 -0.0001681988 -0.0000120652 0.0007475051 -0.0000201945 0.0000115153 -0.0007473207 0.0000201928 -0.0000114670 Previous optimization step data not found. Starting new optimization. ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 2.705526 1.431703 R(1,5) = 2.573859 1.362027 R(1,23) = 2.048720 1.084136 R(2,6) = 2.573902 1.362050 R(2,24) = 2.048721 1.084137 R(3,4) = 2.705528 1.431704 R(3,7) = 2.573902 1.362050 R(3,25) = 2.048720 1.084136 R(4,8) = 2.573859 1.362028 R(4,26) = 2.048721 1.084136 R(5,15) = 2.711447 1.434836 R(5,27) = 2.050429 1.085040 R(6,16) = 2.711392 1.434807 R(6,28) = 2.050464 1.085059 R(7,17) = 2.711392 1.434807 R(7,29) = 2.050464 1.085059 R(8,18) = 2.711445 1.434835 R(8,30) = 2.050429 1.085040 R(9,15) = 2.619541 1.386201 R(9,19) = 2.670700 1.413273 R(9,31) = 2.051878 1.085807 R(10,16) = 2.619580 1.386222 R(10,20) = 2.670598 1.413219 R(10,32) = 2.051864 1.085800 R(11,17) = 2.619580 1.386222 R(11,21) = 2.670598 1.413219 R(11,33) = 2.051866 1.085801 R(12,18) = 2.619541 1.386201 R(12,22) = 2.670700 1.413273 R(12,34) = 2.051876 1.085806 R(13,19) = 2.645787 1.400090 R(13,21) = 2.645866 1.400132 R(13,35) = 2.051682 1.085703 R(14,20) = 2.645866 1.400132 R(14,22) = 2.645786 1.400090 R(14,36) = 2.051683 1.085704 R(15,16) = 2.746969 1.453633 R(17,18) = 2.746969 1.453633 R(19,20) = 2.749969 1.455221 R(21,22) = 2.749969 1.455221 B(1,2,6) = 2.104337 120.569655 B(1,2,24) = 2.080971 119.230831 B(1,5,15) = 2.113122 121.072962 B(1,5,27) = 2.104753 120.593444 B(2,1,5) = 2.104106 120.556372 B(2,1,23) = 2.081112 119.238957 B(2,6,16) = 2.113171 121.075799 B(2,6,28) = 2.104432 120.575068 B(3,4,8) = 2.104105 120.556316 B(3,4,26) = 2.081113 119.238973 B(3,7,17) = 2.113171 121.075799 B(3,7,29) = 2.104432 120.575068 B(4,3,7) = 2.104337 120.569654 B(4,3,25) = 2.080970 119.230788 B(4,8,18) = 2.113122 121.073001 B(4,8,30) = 2.104752 120.593388 B(5,1,23) = 2.097967 120.204670 B(5,15,9) = 2.134521 122.299062 B(5,15,16) = 2.065975 118.371676 B(6,2,24) = 2.097877 120.199514 B(6,16,10) = 2.134449 122.294897 B(6,16,15) = 2.065659 118.353535 B(7,3,25) = 2.097878 120.199558 B(7,17,11) = 2.134449 122.294897 B(7,17,18) = 2.065659 118.353535 B(8,4,26) = 2.097968 120.204710 B(8,18,12) = 2.134521 122.299044 B(8,18,17) = 2.065976 118.371694 B(9,15,16) = 2.082688 119.329260 B(9,19,13) = 2.134658 122.306904 B(9,19,20) = 2.071725 118.701072 B(10,16,15) = 2.083078 119.351567 B(10,20,14) = 2.134618 122.304599 B(10,20,19) = 2.071320 118.677875 B(11,17,18) = 2.083078 119.351567 B(11,21,13) = 2.134618 122.304586 B(11,21,22) = 2.071320 118.677875 B(12,18,17) = 2.082688 119.329260 B(12,22,14) = 2.134658 122.306914 B(12,22,21) = 2.071725 118.701072 B(13,19,20) = 2.076803 118.992023 B(13,21,22) = 2.077248 119.017538 B(14,20,19) = 2.077248 119.017525 B(14,22,21) = 2.076802 118.992012 B(15,5,27) = 2.065311 118.333593 B(15,9,19) = 2.128766 121.969280 B(15,9,31) = 2.082591 119.323684 B(16,6,28) = 2.065582 118.349133 B(16,10,20) = 2.128795 121.970943 B(16,10,32) = 2.082128 119.297123 B(17,7,29) = 2.065582 118.349133 B(17,11,21) = 2.128795 121.970943 B(17,11,33) = 2.082128 119.297123 B(18,8,30) = 2.065311 118.333611 B(18,12,22) = 2.128766 121.969280 B(18,12,34) = 2.082592 119.323733 B(19,9,31) = 2.071829 118.707035 B(19,13,21) = 2.129135 121.990438 B(19,13,35) = 2.077257 119.018056 B(20,10,32) = 2.072263 118.731934 B(20,14,22) = 2.129135 121.990461 B(20,14,36) = 2.076793 118.991490 B(21,11,33) = 2.072263 118.731934 B(21,13,35) = 2.076794 118.991505 B(22,12,34) = 2.071828 118.706985 B(22,14,36) = 2.077257 119.018048 D(1,2,6,16) = -0.000182 -0.010416 D(1,2,6,28) = 3.141334 179.985190 D(1,5,15,9) = 3.141417 179.989930 D(1,5,15,16) = 0.000090 0.005129 D(2,1,5,15) = -0.000037 -0.002145 D(2,1,5,27) = 3.141396 179.988747 D(2,6,16,10) = -3.141503 -179.994856 D(2,6,16,15) = 0.000231 0.013219 D(3,4,8,18) = 0.000037 0.002119 D(3,4,8,30) = -3.141397 -179.988761 D(3,7,17,11) = 3.141503 179.994856 D(3,7,17,18) = -0.000231 -0.013219 D(4,3,7,17) = 0.000182 0.010401 D(4,3,7,29) = -3.141334 -179.985204 D(4,8,18,12) = -3.141417 -179.989917 D(4,8,18,17) = -0.000089 -0.005118 D(5,1,2,6) = 0.000083 0.004748 D(5,1,2,24) = -3.141486 -179.993868 D(5,15,9,19) = -3.141538 -179.996879 D(5,15,9,31) = -0.000141 -0.008087 D(5,15,16,6) = -0.000181 -0.010356 D(5,15,16,10) = 3.141549 179.997476 D(6,2,1,23) = 3.141439 179.991183 D(6,16,10,20) = 3.141529 179.996324 D(6,16,10,32) = -0.000202 -0.011572 D(6,16,15,9) = -3.141516 -179.995620 D(7,3,4,8) = -0.000082 -0.004720 D(7,3,4,26) = -3.141440 -179.991240 D(7,17,11,21) = -3.141529 -179.996324 D(7,17,11,33) = 0.000202 0.011591 D(7,17,18,8) = 0.000181 0.010358 D(7,17,18,12) = 3.141516 179.995620 D(8,4,3,25) = 3.141486 179.993863 D(8,18,12,22) = 3.141538 179.996876 D(8,18,12,34) = 0.000142 0.008125 D(8,18,17,11) = -3.141549 -179.997474 D(9,15,5,27) = -0.000020 -0.001162 D(9,15,16,10) = 0.000213 0.012212 D(9,19,13,21) = 3.141593 180.000000 D(9,19,13,35) = -0.000165 -0.009445 D(9,19,20,10) = -0.000179 -0.010240 D(9,19,20,14) = 3.141593 180.000000 D(10,16,6,28) = 0.000165 0.009442 D(10,20,14,22) = 3.141566 179.998454 D(10,20,14,36) = -0.000183 -0.010490 D(10,20,19,13) = -3.141566 -179.998476 D(11,17,7,29) = -0.000165 -0.009442 D(11,17,18,12) = -0.000213 -0.012212 D(11,21,13,19) = -3.141566 -179.998499 D(11,21,13,35) = 0.000185 0.010594 D(11,21,22,12) = 0.000179 0.010240 D(11,21,22,14) = 3.141565 179.998431 D(12,18,8,30) = 0.000020 0.001165 D(12,22,14,20) = 3.141593 180.000000 D(12,22,14,36) = 0.000163 0.009342 D(12,22,21,13) = 3.141593 180.000000 D(13,19,9,15) = 3.141578 179.999132 D(13,19,9,31) = 0.000179 0.010274 D(13,19,20,14) = 0.000213 0.012225 D(13,21,11,17) = 3.141593 180.000000 D(13,21,11,33) = -0.000136 -0.007764 D(13,21,22,14) = -0.000213 -0.012225 D(14,20,10,16) = 3.141593 180.000000 D(14,20,10,32) = 0.000134 0.007699 D(14,22,12,18) = -3.141577 -179.999086 D(14,22,12,34) = -0.000179 -0.010269 D(15,5,1,23) = -3.141391 -179.988449 D(15,9,19,20) = 0.000197 0.011307 D(15,16,6,28) = -3.141287 -179.982482 D(15,16,10,20) = -0.000206 -0.011829 D(15,16,10,32) = 3.141248 179.980274 D(16,6,2,24) = 3.141386 179.988187 D(16,10,20,19) = 0.000191 0.010917 D(16,15,5,27) = -3.141348 -179.985964 D(16,15,9,19) = -0.000213 -0.012217 D(16,15,9,31) = 3.141184 179.976575 D(17,7,3,25) = -3.141386 -179.988167 D(17,11,21,22) = -0.000191 -0.010917 D(17,18,8,30) = 3.141348 179.985964 D(17,18,12,22) = 0.000213 0.012217 D(17,18,12,34) = -3.141183 -179.976534 D(18,8,4,26) = 3.141392 179.988509 D(18,12,22,21) = -0.000197 -0.011307 D(18,17,7,29) = 3.141287 179.982482 D(18,17,11,21) = 0.000206 0.011829 D(18,17,11,33) = -3.141248 -179.980255 D(19,13,21,22) = 0.000219 0.012562 D(19,20,10,32) = -3.141265 -179.981230 D(19,20,14,22) = -0.000221 -0.012654 D(19,20,14,36) = 3.141216 179.978402 D(20,14,22,21) = 0.000221 0.012650 D(20,19,9,31) = -3.141201 -179.977551 D(20,19,13,21) = -0.000219 -0.012559 D(20,19,13,35) = 3.141215 179.978346 D(21,22,12,34) = 3.141200 179.977510 D(21,22,14,36) = -3.141216 -179.978403 D(22,21,11,33) = 3.141265 179.981211 D(22,21,13,35) = -3.141215 -179.978345 D(23,1,2,24) = -0.000130 -0.007433 D(23,1,5,27) = 0.000043 0.002443 D(24,2,6,28) = -0.000283 -0.016208 D(25,3,4,26) = 0.000128 0.007343 D(25,3,7,29) = 0.000283 0.016227 D(26,4,8,30) = -0.000041 -0.002372 Current energy : -847.0390516767 Generating empirical Hessian (Schlegel '84) for each fragment. Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.10865 Projected energy change by RFO approximation: -0.0042303838 Back-transformation to cartesian coordinates... Could not converge backtransformation. Using first guess instead. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 1.431703 -0.070003 -0.010419 1.421283 2 R(1,5) = 1.362027 0.089147 0.011064 1.373091 3 R(1,23) = 1.084136 0.011478 0.002055 1.086191 4 R(2,6) = 1.362050 0.088918 0.011037 1.373087 5 R(2,24) = 1.084137 0.011508 0.002060 1.086197 6 R(3,4) = 1.431704 -0.070008 -0.010420 1.421283 7 R(3,7) = 1.362050 0.088918 0.011037 1.373087 8 R(3,25) = 1.084136 0.011511 0.002060 1.086197 9 R(4,8) = 1.362028 0.089144 0.011064 1.373091 10 R(4,26) = 1.084136 0.011477 0.002055 1.086191 11 R(5,15) = 1.434836 -0.026592 -0.004422 1.430413 12 R(5,27) = 1.085040 0.008933 0.001613 1.086653 13 R(6,16) = 1.434807 -0.026386 -0.004388 1.430419 14 R(6,28) = 1.085059 0.008846 0.001597 1.086656 15 R(7,17) = 1.434807 -0.026386 -0.004388 1.430419 16 R(7,29) = 1.085059 0.008846 0.001597 1.086656 17 R(8,18) = 1.434835 -0.026588 -0.004422 1.430413 18 R(8,30) = 1.085040 0.008933 0.001613 1.086653 19 R(9,15) = 1.386201 0.096298 0.012949 1.399150 20 R(9,19) = 1.413273 -0.005572 -0.000928 1.412346 21 R(9,31) = 1.085807 0.007036 0.001268 1.087076 22 R(10,16) = 1.386222 0.096105 0.012925 1.399147 23 R(10,20) = 1.413219 -0.005198 -0.000872 1.412348 24 R(10,32) = 1.085800 0.007086 0.001278 1.087078 25 R(11,17) = 1.386222 0.096105 0.012925 1.399147 26 R(11,21) = 1.413219 -0.005199 -0.000872 1.412348 27 R(11,33) = 1.085801 0.007080 0.001277 1.087078 28 R(12,18) = 1.386201 0.096299 0.012949 1.399150 29 R(12,22) = 1.413273 -0.005572 -0.000928 1.412346 30 R(12,34) = 1.085806 0.007043 0.001270 1.087076 31 R(13,19) = 1.400090 0.053002 0.007433 1.407523 32 R(13,21) = 1.400132 0.052683 0.007391 1.407522 33 R(13,35) = 1.085703 0.006158 0.001107 1.086810 34 R(14,20) = 1.400132 0.052684 0.007391 1.407523 35 R(14,22) = 1.400090 0.053003 0.007434 1.407523 36 R(14,36) = 1.085704 0.006157 0.001106 1.086810 37 R(15,16) = 1.453633 -0.033571 -0.005865 1.447769 38 R(17,18) = 1.453633 -0.033571 -0.005865 1.447769 39 R(19,20) = 1.455221 0.006102 0.000710 1.455931 40 R(21,22) = 1.455221 0.006102 0.000710 1.455931 41 B(1,2,6) = 120.569655 -0.000199 -0.521210 120.048445 42 B(1,2,24) = 119.230831 0.000071 0.131124 119.361956 43 B(1,5,15) = 121.072962 0.000227 0.754197 121.827160 44 B(1,5,27) = 120.593444 -0.000089 -0.262851 120.330593 45 B(2,1,5) = 120.556372 -0.000195 -0.509708 120.046664 46 B(2,1,23) = 119.238957 0.000069 0.123063 119.362020 47 B(2,6,16) = 121.075799 0.000227 0.752374 121.828172 48 B(2,6,28) = 120.575068 -0.000087 -0.252652 120.322417 49 B(3,4,8) = 120.556316 -0.000195 -0.509664 120.046652 50 B(3,4,26) = 119.238973 0.000069 0.123045 119.362018 51 B(3,7,17) = 121.075799 0.000227 0.752380 121.828178 52 B(3,7,29) = 120.575068 -0.000087 -0.252654 120.322414 53 B(4,3,7) = 120.569654 -0.000199 -0.521210 120.048444 54 B(4,3,25) = 119.230788 0.000071 0.131151 119.361939 55 B(4,8,18) = 121.073001 0.000227 0.754171 121.827172 56 B(4,8,30) = 120.593388 -0.000089 -0.262819 120.330569 57 B(5,1,23) = 120.204670 0.000127 0.386646 120.591316 58 B(5,15,9) = 122.299062 0.000222 0.719764 123.018827 59 B(5,15,16) = 118.371676 -0.000032 -0.244996 118.126680 60 B(6,2,24) = 120.199514 0.000128 0.390086 120.589600 61 B(6,16,10) = 122.294897 0.000223 0.723025 123.017922 62 B(6,16,15) = 118.353535 -0.000027 -0.230656 118.122880 63 B(7,3,25) = 120.199558 0.000128 0.390059 120.589616 64 B(7,17,11) = 122.294897 0.000223 0.723034 123.017931 65 B(7,17,18) = 118.353535 -0.000027 -0.230662 118.122873 66 B(8,4,26) = 120.204710 0.000127 0.386620 120.591330 67 B(8,18,12) = 122.299044 0.000222 0.719785 123.018830 68 B(8,18,17) = 118.371694 -0.000032 -0.245013 118.126681 69 B(9,15,16) = 119.329260 -0.000190 -0.474766 118.854494 70 B(9,19,13) = 122.306904 0.000211 0.738176 123.045080 71 B(9,19,20) = 118.701072 -0.000073 -0.324573 118.376499 72 B(10,16,15) = 119.351567 -0.000196 -0.492369 118.859198 73 B(10,20,14) = 122.304599 0.000211 0.740022 123.044620 74 B(10,20,19) = 118.677875 -0.000067 -0.306614 118.371261 75 B(11,17,18) = 119.351567 -0.000196 -0.492371 118.859196 76 B(11,21,13) = 122.304586 0.000211 0.740028 123.044615 77 B(11,21,22) = 118.677875 -0.000067 -0.306617 118.371258 78 B(12,18,17) = 119.329260 -0.000190 -0.474770 118.854490 79 B(12,22,14) = 122.306914 0.000211 0.738164 123.045078 80 B(12,22,21) = 118.701072 -0.000073 -0.324569 118.376503 81 B(13,19,20) = 118.992023 -0.000138 -0.413602 118.578421 82 B(13,21,22) = 119.017538 -0.000144 -0.433410 118.584127 83 B(14,20,19) = 119.017525 -0.000144 -0.433407 118.584119 84 B(14,22,21) = 118.992012 -0.000138 -0.413593 118.578419 85 B(15,5,27) = 118.333593 -0.000138 -0.491345 117.842247 86 B(15,9,19) = 121.969280 0.000263 0.799833 122.769113 87 B(15,9,31) = 119.323684 -0.000118 -0.337470 118.986214 88 B(16,6,28) = 118.349133 -0.000140 -0.499722 117.849411 89 B(16,10,20) = 121.970943 0.000262 0.798492 122.769435 90 B(16,10,32) = 119.297123 -0.000115 -0.322255 118.974867 91 B(17,7,29) = 118.349133 -0.000140 -0.499725 117.849408 92 B(17,11,21) = 121.970943 0.000262 0.798498 122.769441 93 B(17,11,33) = 119.297123 -0.000115 -0.322261 118.974862 94 B(18,8,30) = 118.333611 -0.000138 -0.491352 117.842259 95 B(18,12,22) = 121.969280 0.000263 0.799832 122.769113 96 B(18,12,34) = 119.323733 -0.000118 -0.337508 118.986226 97 B(19,9,31) = 118.707035 -0.000145 -0.462362 118.244673 98 B(19,13,21) = 121.990438 0.000282 0.847015 122.837454 99 B(19,13,35) = 119.018056 -0.000143 -0.430843 118.587213 100 B(20,10,32) = 118.731934 -0.000147 -0.476236 118.255698 101 B(20,14,22) = 121.990461 0.000282 0.847000 122.837461 102 B(20,14,36) = 118.991490 -0.000139 -0.416165 118.575325 103 B(21,11,33) = 118.731934 -0.000147 -0.476236 118.255698 104 B(21,13,35) = 118.991505 -0.000139 -0.416172 118.575333 105 B(22,12,34) = 118.706985 -0.000145 -0.462324 118.244661 106 B(22,14,36) = 119.018048 -0.000143 -0.430834 118.587214 107 D(1,2,6,16) = -0.010416 0.000000 0.011418 0.001002 108 D(1,2,6,28) = 179.985190 0.000000 0.012511 179.997701 109 D(1,5,15,9) = 179.989930 0.000000 0.010070 180.000000 110 D(1,5,15,16) = 0.005129 -0.000000 -0.006332 -0.001204 111 D(2,1,5,15) = -0.002145 0.000000 0.003153 0.001007 112 D(2,1,5,27) = 179.988747 0.000000 0.013077 180.001824 113 D(2,6,16,10) = -179.994856 -0.000000 -0.005144 -180.000000 114 D(2,6,16,15) = 0.013219 -0.000000 -0.014418 -0.001198 115 D(3,4,8,18) = 0.002119 -0.000000 -0.003129 -0.001010 116 D(3,4,8,30) = -179.988761 -0.000000 -0.013057 -180.001819 117 D(3,7,17,11) = 179.994856 0.000000 0.005144 180.000000 118 D(3,7,17,18) = -0.013219 0.000000 0.014422 0.001202 119 D(4,3,7,17) = 0.010401 -0.000000 -0.011402 -0.001000 120 D(4,3,7,29) = -179.985204 -0.000000 -0.012495 -179.997699 121 D(4,8,18,12) = -179.989917 -0.000000 -0.010083 -180.000000 122 D(4,8,18,17) = -0.005118 0.000000 0.006330 0.001212 123 D(5,1,2,6) = 0.004748 -0.000000 -0.005632 -0.000884 124 D(5,1,2,24) = -179.993868 -0.000000 -0.006132 -180.000000 125 D(5,15,9,19) = -179.996879 -0.000000 -0.002287 -179.999165 126 D(5,15,9,31) = -0.008087 0.000000 0.005732 -0.002355 127 D(5,15,16,6) = -0.010356 0.000000 0.011609 0.001254 128 D(5,15,16,10) = 179.997476 -0.000000 0.002524 180.000000 129 D(6,2,1,23) = 179.991183 0.000000 0.007432 179.998614 130 D(6,16,10,20) = 179.996324 0.000000 0.002828 179.999152 131 D(6,16,10,32) = -0.011572 0.000000 0.008452 -0.003120 132 D(6,16,15,9) = -179.995620 -0.000000 -0.004380 -180.000000 133 D(7,3,4,8) = -0.004720 0.000000 0.005602 0.000882 134 D(7,3,4,26) = -179.991240 -0.000000 -0.007392 -179.998632 135 D(7,17,11,21) = -179.996324 -0.000000 -0.002824 -179.999149 136 D(7,17,11,33) = 0.011591 -0.000000 -0.008460 0.003131 137 D(7,17,18,8) = 0.010358 -0.000000 -0.011621 -0.001263 138 D(7,17,18,12) = 179.995620 0.000000 0.004380 180.000000 139 D(8,4,3,25) = 179.993863 0.000000 0.006137 180.000000 140 D(8,18,12,22) = 179.996876 0.000000 0.002294 179.999170 141 D(8,18,12,34) = 0.008125 -0.000000 -0.005761 0.002364 142 D(8,18,17,11) = -179.997474 0.000000 -0.002526 -180.000000 143 D(9,15,5,27) = -0.001162 -0.000000 0.000227 -0.000935 144 D(9,15,16,10) = 0.012212 -0.000000 -0.013892 -0.001680 145 D(9,19,13,21) = 180.000000 0.000000 0.000000 180.000000 146 D(9,19,13,35) = -0.009445 0.000000 0.006717 -0.002729 147 D(9,19,20,10) = -0.010240 0.000000 0.011128 0.000888 148 D(9,19,20,14) = 180.000000 -0.000000 0.000000 180.000000 149 D(10,16,6,28) = 0.009442 -0.000000 -0.005419 0.004023 150 D(10,20,14,22) = 179.998454 0.000000 0.001546 180.000000 151 D(10,20,14,36) = -0.010490 0.000000 0.007542 -0.002948 152 D(10,20,19,13) = -179.998476 -0.000000 -0.001524 -180.000000 153 D(11,17,7,29) = -0.009442 0.000000 0.005419 -0.004023 154 D(11,17,18,12) = -0.012212 0.000000 0.013894 0.001682 155 D(11,21,13,19) = -179.998499 -0.000000 -0.001501 -180.000000 156 D(11,21,13,35) = 0.010594 -0.000000 -0.007623 0.002970 157 D(11,21,22,12) = 0.010240 -0.000000 -0.011127 -0.000887 158 D(11,21,22,14) = 179.998431 0.000000 0.001569 180.000000 159 D(12,18,8,30) = 0.001165 0.000000 -0.000236 0.000929 160 D(12,22,14,20) = 180.000000 -0.000000 0.000000 180.000000 161 D(12,22,14,36) = 0.009342 -0.000000 -0.006636 0.002706 162 D(12,22,21,13) = 180.000000 0.000000 0.000000 180.000000 163 D(13,19,9,15) = 179.999132 0.000000 0.000868 180.000000 164 D(13,19,9,31) = 0.010274 -0.000000 -0.007806 0.002467 165 D(13,19,20,14) = 0.012225 -0.000000 -0.013117 -0.000892 166 D(13,21,11,17) = 180.000000 -0.000000 0.000000 180.000000 167 D(13,21,11,33) = -0.007764 0.000000 0.005217 -0.002547 168 D(13,21,22,14) = -0.012225 0.000000 0.013120 0.000895 169 D(14,20,10,16) = 180.000000 0.000000 0.000000 180.000000 170 D(14,20,10,32) = 0.007699 -0.000000 -0.005160 0.002539 171 D(14,22,12,18) = -179.999086 -0.000000 -0.000914 -180.000000 172 D(14,22,12,34) = -0.010269 0.000000 0.007796 -0.002472 173 D(15,5,1,23) = -179.988449 -0.000000 -0.010036 -179.998485 174 D(15,9,19,20) = 0.011307 -0.000000 -0.012818 -0.001511 175 D(15,16,6,28) = -179.982482 -0.000000 -0.015494 -179.997976 176 D(15,16,10,20) = -0.011829 0.000000 0.012994 0.001165 177 D(15,16,10,32) = 179.980274 0.000000 0.018618 179.998893 178 D(16,6,2,24) = 179.988187 0.000000 0.011813 180.000000 179 D(16,10,20,19) = 0.010917 -0.000000 -0.010917 0.000000 180 D(16,15,5,27) = -179.985964 -0.000000 -0.016036 -180.002001 181 D(16,15,9,19) = -0.012217 0.000000 0.014125 0.001908 182 D(16,15,9,31) = 179.976575 0.000000 0.022143 179.998718 183 D(17,7,3,25) = -179.988167 -0.000000 -0.011833 -180.000000 184 D(17,11,21,22) = -0.010917 0.000000 0.010917 0.000000 185 D(17,18,8,30) = 179.985964 0.000000 0.016037 180.002002 186 D(17,18,12,22) = 0.012217 -0.000000 -0.014127 -0.001910 187 D(17,18,12,34) = -179.976534 -0.000000 -0.022182 -179.998716 188 D(18,8,4,26) = 179.988509 0.000000 0.009989 179.998498 189 D(18,12,22,21) = -0.011307 0.000000 0.012819 0.001512 190 D(18,17,7,29) = 179.982482 0.000000 0.015498 179.997980 191 D(18,17,11,21) = 0.011829 -0.000000 -0.012995 -0.001166 192 D(18,17,11,33) = -179.980255 -0.000000 -0.018631 -179.998886 193 D(19,13,21,22) = 0.012562 -0.000000 -0.013502 -0.000940 194 D(19,20,10,32) = -179.981230 -0.000000 -0.017285 -179.998515 195 D(19,20,14,22) = -0.012654 0.000000 0.013582 0.000928 196 D(19,20,14,36) = 179.978402 0.000000 0.019705 179.998107 197 D(20,14,22,21) = 0.012650 -0.000000 -0.013580 -0.000929 198 D(20,19,9,31) = -179.977551 -0.000000 -0.020793 -179.998344 199 D(20,19,13,21) = -0.012559 0.000000 0.013498 0.000939 200 D(20,19,13,35) = 179.978346 0.000000 0.019738 179.998084 201 D(21,22,12,34) = 179.977510 0.000000 0.020830 179.998340 202 D(21,22,14,36) = -179.978403 -0.000000 -0.019705 -179.998108 203 D(22,21,11,33) = 179.981211 0.000000 0.017296 179.998507 204 D(22,21,13,35) = -179.978345 -0.000000 -0.019741 -179.998086 205 D(23,1,2,24) = -0.007433 0.000000 0.007433 0.000000 206 D(23,1,5,27) = 0.002443 -0.000000 -0.000112 0.002331 207 D(24,2,6,28) = -0.016208 0.000000 0.012737 -0.003471 208 D(25,3,4,26) = 0.007343 -0.000000 -0.007343 0.000000 209 D(25,3,7,29) = 0.016227 -0.000000 -0.012747 0.003480 210 D(26,4,8,30) = -0.002372 0.000000 0.000061 -0.002311 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- ~ Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp ~ --------------------------------------------------------------------------------------------- ~ Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ~ --------------------------------------------------------------------------------------------- ~ 1 -847.03905168 -8.47e+02 1.17e-02 2.87e-03 o 2.45e-02 7.49e-03 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -0.7117028013 6.1540649227 0.0000544265 C 0.7095804235 6.1542690749 -0.0000861741 C -0.7095804604 -6.1542690227 0.0000863539 C 0.7117028606 -6.1540649111 -0.0000541801 C -1.3990459276 4.9653938526 0.0001072312 C 1.3972999702 4.9658202693 -0.0001510500 C -1.3972999385 -4.9658202517 0.0001511441 C 1.3990457759 -4.9653936973 -0.0001070616 C -1.3995927982 2.4784588250 0.0001002140 C 1.3986981260 2.4788939383 -0.0001499405 C -1.3986980665 -2.4788937830 0.0001498862 C 1.3995927567 -2.4784587138 -0.0001003415 C -1.4013313882 -0.0002202911 0.0001251357 C 1.4013312672 0.0002202785 -0.0001254440 C -0.7245466542 3.7039926118 0.0000457528 C 0.7232221361 3.7041878448 -0.0001022606 C -0.7232221809 -3.7041877414 0.0001022982 C 0.7245466080 -3.7039925738 -0.0000457784 C -0.7281912399 1.2359045821 0.0000563606 C 0.7277398786 1.2360982223 -0.0000838093 C -0.7277398764 -1.2360981038 0.0000836255 C 0.7281911658 -1.2359045053 -0.0000565768 H -1.2444265902 7.1006462341 0.0001275041 H 1.2420339336 7.1010088493 -0.0001222406 H -1.2420337129 -7.1010089088 0.0001223139 H 1.2444265528 -7.1006461919 -0.0001268986 H -2.4856845929 4.9598528876 0.0001848071 H 2.4839445238 4.9607802870 -0.0002961742 H -2.4839444986 -4.9607802924 0.0002962384 H 2.4856844790 -4.9598529853 -0.0001846670 H -2.4866652675 2.4758130995 0.0002325947 H 2.4857739437 2.4768459314 -0.0002794202 H -2.4857739140 -2.4768457962 0.0002795163 H 2.4866652082 -2.4758127360 -0.0002328092 H -2.4881414549 -0.0005316138 0.0002616766 H 2.4881413773 0.0005316188 -0.0002616119 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -1, multiplicity = 2: C -1.344923352780 11.629497237875 0.000102860781 C 1.340912699368 11.629883029521 -0.000162835737 C -1.340912709759 -11.629883071028 0.000163194816 C 1.344923524302 -11.629497356088 -0.000102375867 C -2.643813620731 9.383234453266 0.000202647263 C 2.640514298947 9.384040263964 -0.000285433436 C -2.640514179595 -9.384040370979 0.000285630582 C 2.643813393505 -9.383234299984 -0.000202307431 C -2.644847056469 4.683608340807 0.000189386763 C 2.643156430524 4.684430585705 -0.000283336780 C -2.643156258514 -4.684430432531 0.000283253446 C 2.644847037382 -4.683608270774 -0.000189608366 C -2.648132515378 -0.000416359837 0.000236481927 C 2.648132346181 0.000416195865 -0.000237045167 C -1.369194717276 6.999531564536 0.000086469927 C 1.366691800197 6.999900501371 -0.000193234792 C -1.366691825453 -6.999900446201 0.000193325279 C 1.369194689368 -6.999531632898 -0.000086499071 C -1.376081986068 2.335521116547 0.000106515753 C 1.375229096354 2.335887043508 -0.000158366896 C -1.375229032662 -2.335886959579 0.000158038974 C 1.376081905576 -2.335521111520 -0.000106904956 H -2.351625418256 13.418276678947 0.000240957467 H 2.347104012019 13.418961922356 -0.000230991586 H -2.347103535538 -13.418962174876 0.000231149385 H 2.351625407096 -13.418276739221 -0.000239793849 H -4.697263103540 9.372763546898 0.000349244540 H 4.693974908991 9.374516077837 -0.000559678507 H -4.693974801954 -9.374516228169 0.000559819114 H 4.697262947783 -9.372763871708 -0.000348960421 H -4.699116309921 4.678608644125 0.000439549904 H 4.697432011673 4.680560413575 -0.000528018035 H -4.697431896080 -4.680560298272 0.000528218912 H 4.699116257441 -4.678608097513 -0.000439935936 H -4.701905899825 -0.001004674484 0.000494506795 H 4.701905812823 0.001004543927 -0.000494365275 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on mjolnir-pc *** at Thu Apr 28 15:56:39 2022 => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/zander/anaconda3/envs/optking/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/zander/anaconda3/envs/optking/share/psi4/basis/6-311g_d_p_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 6 Threads, 19073 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.344923352780 11.629497237875 0.000102860781 12.000000000000 C 1.340912699368 11.629883029521 -0.000162835737 12.000000000000 C -1.340912709759 -11.629883071028 0.000163194816 12.000000000000 C 1.344923524302 -11.629497356088 -0.000102375867 12.000000000000 C -2.643813620731 9.383234453266 0.000202647263 12.000000000000 C 2.640514298947 9.384040263964 -0.000285433436 12.000000000000 C -2.640514179595 -9.384040370979 0.000285630582 12.000000000000 C 2.643813393505 -9.383234299984 -0.000202307431 12.000000000000 C -2.644847056469 4.683608340807 0.000189386763 12.000000000000 C 2.643156430524 4.684430585705 -0.000283336780 12.000000000000 C -2.643156258514 -4.684430432531 0.000283253446 12.000000000000 C 2.644847037382 -4.683608270774 -0.000189608366 12.000000000000 C -2.648132515378 -0.000416359837 0.000236481927 12.000000000000 C 2.648132346181 0.000416195865 -0.000237045167 12.000000000000 C -1.369194717276 6.999531564536 0.000086469927 12.000000000000 C 1.366691800197 6.999900501371 -0.000193234792 12.000000000000 C -1.366691825453 -6.999900446201 0.000193325279 12.000000000000 C 1.369194689368 -6.999531632898 -0.000086499071 12.000000000000 C -1.376081986068 2.335521116547 0.000106515753 12.000000000000 C 1.375229096354 2.335887043508 -0.000158366896 12.000000000000 C -1.375229032662 -2.335886959579 0.000158038974 12.000000000000 C 1.376081905576 -2.335521111520 -0.000106904956 12.000000000000 H -2.351625418256 13.418276678947 0.000240957467 1.007825032230 H 2.347104012019 13.418961922356 -0.000230991586 1.007825032230 H -2.347103535538 -13.418962174876 0.000231149385 1.007825032230 H 2.351625407096 -13.418276739221 -0.000239793849 1.007825032230 H -4.697263103540 9.372763546898 0.000349244540 1.007825032230 H 4.693974908991 9.374516077837 -0.000559678507 1.007825032230 H -4.693974801954 -9.374516228169 0.000559819114 1.007825032230 H 4.697262947783 -9.372763871708 -0.000348960421 1.007825032230 H -4.699116309921 4.678608644125 0.000439549904 1.007825032230 H 4.697432011673 4.680560413575 -0.000528018035 1.007825032230 H -4.697431896080 -4.680560298272 0.000528218912 1.007825032230 H 4.699116257441 -4.678608097513 -0.000439935936 1.007825032230 H -4.701905899825 -0.001004674484 0.000494506795 1.007825032230 H 4.701905812823 0.001004543927 -0.000494365275 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04456 B = 0.00387 C = 0.00356 [cm^-1] Rotational constants: A = 1336.00023 B = 116.03313 C = 106.76083 [MHz] Nuclear repulsion = 1489.034834931328987 Charge = -1 Multiplicity = 2 Electrons = 147 Nalpha = 74 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.1.5 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740550 Total Blocks = 5432 Max Points = 256 Max Functions = 296 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G(D,P) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-22 entry C line 125 file /home/zander/anaconda3/envs/optking/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-36 entry H line 51 file /home/zander/anaconda3/envs/optking/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/zander/anaconda3/envs/optking/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/zander/anaconda3/envs/optking/share/psi4/basis/6-311g_d_p_.gbs Reading orbitals from file /tmp/output.H2O6.34046.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.434 GiB; user supplied 9.827 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 6 Memory [MiB]: 10062 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.7500 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 4.143 [GiB]. Minimum eigenvalue in the overlap matrix is 4.3296706277E-05. Reciprocal condition number of the overlap matrix is 6.3684205644E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 480 480 74 73 73 1 ------------------------------------------------------- Total 480 480 74 73 73 1 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -847.01995024735970 -8.47020e+02 2.20480e-04 @DF-UKS iter 1: -847.04114143179231 -2.11912e-02 2.83045e-05 DIIS @DF-UKS iter 2: -847.04085970644564 2.81725e-04 5.27204e-05 DIIS @DF-UKS iter 3: -847.04126925965556 -4.09553e-04 9.45003e-06 DIIS @DF-UKS iter 4: -847.04127972275410 -1.04631e-05 2.96946e-06 DIIS @DF-UKS iter 5: -847.04128073829997 -1.01555e-06 1.09619e-06 DIIS @DF-UKS iter 6: -847.04128089851656 -1.60217e-07 5.89040e-07 DIIS @DF-UKS iter 7: -847.04128095221859 -5.37020e-08 2.41656e-07 DIIS @DF-UKS iter 8: -847.04128096286058 -1.06420e-08 9.75957e-08 DIIS @DF-UKS iter 9: -847.04128096579825 -2.93767e-09 2.54463e-08 DIIS @DF-UKS iter 10: -847.04128096604018 -2.41926e-10 1.11266e-08 DIIS @DF-UKS iter 11: -847.04128096605837 -1.81899e-11 5.80841e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Nalpha = 74.0000749321 ; deviation = 7.493e-05 Nbeta = 73.0000537981 ; deviation = 5.380e-05 Ntotal = 147.0001287302 ; deviation = 1.287e-04 @Spin Contamination Metric: 1.364861185E-02 @S^2 Expected: 7.500000000E-01 @S^2 Observed: 7.636486118E-01 @S Expected: 5.000000000E-01 @S Observed: 5.000000000E-01 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -10.056436 2A -10.056434 3A -10.056072 4A -10.056072 5A -10.055675 6A -10.055675 7A -10.055273 8A -10.055273 9A -10.054363 10A -10.054363 11A -10.054327 12A -10.054327 13A -10.054012 14A -10.053998 15A -10.053657 16A -10.053653 17A -10.039142 18A -10.039141 19A -10.039132 20A -10.039130 21A -10.032848 22A -10.032837 23A -0.756724 24A -0.747402 25A -0.724558 26A -0.694001 27A -0.660720 28A -0.655014 29A -0.650794 30A -0.628152 31A -0.613681 32A -0.597851 33A -0.558153 34A -0.546607 35A -0.498745 36A -0.494506 37A -0.478776 38A -0.469864 39A -0.464044 40A -0.450745 41A -0.398836 42A -0.396679 43A -0.396098 44A -0.366628 45A -0.359554 46A -0.346257 47A -0.327710 48A -0.326038 49A -0.323525 50A -0.314264 51A -0.303549 52A -0.296614 53A -0.288185 54A -0.281448 55A -0.280901 56A -0.277105 57A -0.276460 58A -0.268906 59A -0.254349 60A -0.241505 61A -0.240065 62A -0.227923 63A -0.211018 64A -0.209414 65A -0.205022 66A -0.195998 67A -0.184448 68A -0.169391 69A -0.161170 70A -0.140379 71A -0.117981 72A -0.101267 73A -0.053495 74A -0.005996 Alpha Virtual: 75A 0.070651 76A 0.102280 77A 0.117112 78A 0.139401 79A 0.146050 80A 0.146067 81A 0.146384 82A 0.158272 83A 0.160727 84A 0.165764 85A 0.178555 86A 0.183305 87A 0.185551 88A 0.198173 89A 0.198415 90A 0.205803 91A 0.213524 92A 0.220458 93A 0.242162 94A 0.261170 95A 0.264624 96A 0.290329 97A 0.306587 98A 0.312233 99A 0.324263 100A 0.349435 101A 0.350364 102A 0.367631 103A 0.369892 104A 0.376907 105A 0.386867 106A 0.392415 107A 0.402558 108A 0.407575 109A 0.410171 110A 0.412925 111A 0.420817 112A 0.425774 113A 0.441149 114A 0.451357 115A 0.463969 116A 0.482305 117A 0.489557 118A 0.492750 119A 0.496525 120A 0.498100 121A 0.500511 122A 0.504022 123A 0.512836 124A 0.514736 125A 0.516672 126A 0.519669 127A 0.523580 128A 0.527796 129A 0.538319 130A 0.538743 131A 0.538883 132A 0.539483 133A 0.543347 134A 0.544398 135A 0.554519 136A 0.566879 137A 0.569044 138A 0.571811 139A 0.577417 140A 0.580287 141A 0.582848 142A 0.586832 143A 0.595636 144A 0.599941 145A 0.602463 146A 0.604097 147A 0.605305 148A 0.608387 149A 0.610246 150A 0.610283 151A 0.624470 152A 0.635735 153A 0.637153 154A 0.638955 155A 0.653748 156A 0.656252 157A 0.676263 158A 0.694521 159A 0.699848 160A 0.705658 161A 0.709647 162A 0.721093 163A 0.722469 164A 0.725655 165A 0.731578 166A 0.738097 167A 0.739129 168A 0.741580 169A 0.743718 170A 0.743910 171A 0.762777 172A 0.765146 173A 0.776434 174A 0.781290 175A 0.798416 176A 0.800075 177A 0.801315 178A 0.823349 179A 0.830417 180A 0.838693 181A 0.840786 182A 0.842281 183A 0.846898 184A 0.880657 185A 0.882009 186A 0.886349 187A 0.896059 188A 0.902200 189A 0.910008 190A 0.915204 191A 0.919134 192A 0.928320 193A 0.929102 194A 0.951269 195A 0.952387 196A 0.965302 197A 0.967913 198A 0.970234 199A 1.001354 200A 1.016143 201A 1.021867 202A 1.034938 203A 1.046276 204A 1.053937 205A 1.072196 206A 1.079353 207A 1.084705 208A 1.087588 209A 1.090408 210A 1.090460 211A 1.115389 212A 1.127289 213A 1.136726 214A 1.151064 215A 1.152322 216A 1.157367 217A 1.163506 218A 1.176440 219A 1.179322 220A 1.185455 221A 1.187450 222A 1.198797 223A 1.199911 224A 1.200821 225A 1.209403 226A 1.224343 227A 1.226637 228A 1.246866 229A 1.249524 230A 1.252034 231A 1.257077 232A 1.268427 233A 1.281524 234A 1.302057 235A 1.307720 236A 1.318732 237A 1.334895 238A 1.356772 239A 1.357028 240A 1.399115 241A 1.399287 242A 1.429233 243A 1.447616 244A 1.457478 245A 1.466711 246A 1.493182 247A 1.520434 248A 1.527771 249A 1.528763 250A 1.531647 251A 1.553529 252A 1.558990 253A 1.561095 254A 1.573328 255A 1.582631 256A 1.588220 257A 1.599942 258A 1.608598 259A 1.624708 260A 1.629626 261A 1.634995 262A 1.637497 263A 1.646503 264A 1.657941 265A 1.658521 266A 1.658542 267A 1.665219 268A 1.667964 269A 1.668439 270A 1.689709 271A 1.701533 272A 1.707959 273A 1.722150 274A 1.727271 275A 1.738563 276A 1.747432 277A 1.772885 278A 1.791274 279A 1.811223 280A 1.813410 281A 1.825505 282A 1.830872 283A 1.835720 284A 1.842507 285A 1.842869 286A 1.848574 287A 1.856509 288A 1.860305 289A 1.901210 290A 1.911342 291A 1.916897 292A 1.917363 293A 1.922025 294A 1.932321 295A 1.945881 296A 1.946159 297A 1.957581 298A 1.960249 299A 1.969099 300A 1.994688 301A 1.995986 302A 2.003929 303A 2.005980 304A 2.010907 305A 2.012469 306A 2.022196 307A 2.034638 308A 2.039403 309A 2.040005 310A 2.046041 311A 2.048959 312A 2.060418 313A 2.063018 314A 2.070213 315A 2.079898 316A 2.100150 317A 2.118808 318A 2.120673 319A 2.131185 320A 2.143101 321A 2.155539 322A 2.178475 323A 2.199967 324A 2.209867 325A 2.220157 326A 2.221322 327A 2.240921 328A 2.263658 329A 2.279066 330A 2.280944 331A 2.296870 332A 2.320660 333A 2.324100 334A 2.341833 335A 2.352745 336A 2.362117 337A 2.365833 338A 2.386494 339A 2.390506 340A 2.397792 341A 2.405733 342A 2.414126 343A 2.414149 344A 2.447163 345A 2.482446 346A 2.508981 347A 2.518216 348A 2.524846 349A 2.545978 350A 2.549746 351A 2.583034 352A 2.586577 353A 2.593603 354A 2.634537 355A 2.650657 356A 2.659304 357A 2.660256 358A 2.672984 359A 2.688682 360A 2.704424 361A 2.708206 362A 2.715051 363A 2.717307 364A 2.720739 365A 2.734628 366A 2.739311 367A 2.740696 368A 2.748456 369A 2.756284 370A 2.763593 371A 2.783664 372A 2.784519 373A 2.787836 374A 2.790501 375A 2.809972 376A 2.812926 377A 2.813408 378A 2.819971 379A 2.822208 380A 2.826489 381A 2.826771 382A 2.831351 383A 2.845956 384A 2.861733 385A 2.875229 386A 2.883098 387A 2.885634 388A 2.901064 389A 2.904953 390A 2.913966 391A 2.920120 392A 2.937137 393A 2.944706 394A 2.984690 395A 2.991215 396A 2.996184 397A 2.997649 398A 3.036145 399A 3.047890 400A 3.050286 401A 3.053904 402A 3.065645 403A 3.074311 404A 3.122448 405A 3.126448 406A 3.156131 407A 3.185809 408A 3.201521 409A 3.205250 410A 3.286195 411A 3.287719 412A 3.294654 413A 3.294672 414A 3.325932 415A 3.362072 416A 3.424000 417A 3.427016 418A 3.433706 419A 3.478960 420A 3.485367 421A 3.487123 422A 3.488717 423A 3.498838 424A 3.512072 425A 3.533135 426A 3.560972 427A 3.562099 428A 3.590566 429A 3.593278 430A 3.621686 431A 3.649884 432A 3.689462 433A 3.711417 434A 3.743766 435A 3.749347 436A 3.761451 437A 3.766216 438A 3.787101 439A 3.805163 440A 3.806637 441A 4.126212 442A 4.126769 443A 4.136736 444A 4.140297 445A 4.277428 446A 4.280430 447A 4.300186 448A 4.332759 449A 4.348881 450A 4.352493 451A 4.382848 452A 4.514547 453A 4.751281 454A 4.921749 455A 4.926467 456A 4.932995 457A 4.954234 458A 4.955558 459A 23.525797 460A 23.666944 461A 23.815315 462A 23.916282 463A 23.934156 464A 23.957920 465A 24.000446 466A 24.029850 467A 24.032720 468A 24.069486 469A 24.103484 470A 24.104630 471A 24.202413 472A 24.217009 473A 24.217042 474A 24.238696 475A 24.245368 476A 24.245970 477A 24.253704 478A 24.263171 479A 24.307409 480A 24.307815 Beta Occupied: 1A -10.056605 2A -10.056603 3A -10.056238 4A -10.056238 5A -10.055269 6A -10.055268 7A -10.054857 8A -10.054857 9A -10.054735 10A -10.054720 11A -10.054377 12A -10.054375 13A -10.053648 14A -10.053647 15A -10.053631 16A -10.053631 17A -10.037036 18A -10.037035 19A -10.037025 20A -10.037023 21A -10.030073 22A -10.030062 23A -0.754881 24A -0.745706 25A -0.722802 26A -0.692206 27A -0.657318 28A -0.652946 29A -0.648335 30A -0.625383 31A -0.613210 32A -0.595072 33A -0.554521 34A -0.542315 35A -0.496954 36A -0.494214 37A -0.477006 38A -0.467973 39A -0.461669 40A -0.447888 41A -0.398075 42A -0.395792 43A -0.394566 44A -0.365318 45A -0.358628 46A -0.345010 47A -0.326845 48A -0.324909 49A -0.323107 50A -0.313337 51A -0.302706 52A -0.295742 53A -0.286969 54A -0.279226 55A -0.276531 56A -0.275788 57A -0.275454 58A -0.264386 59A -0.253696 60A -0.239054 61A -0.236509 62A -0.227367 63A -0.209591 64A -0.208931 65A -0.199492 66A -0.195558 67A -0.175450 68A -0.162629 69A -0.154560 70A -0.132414 71A -0.116031 72A -0.091842 73A -0.037097 Beta Virtual: 74A 0.037604 75A 0.083578 76A 0.101070 77A 0.127341 78A 0.146248 79A 0.146262 80A 0.147322 81A 0.155200 82A 0.158759 83A 0.166085 84A 0.169779 85A 0.179272 86A 0.183706 87A 0.186112 88A 0.198564 89A 0.198951 90A 0.210023 91A 0.213944 92A 0.221155 93A 0.242596 94A 0.262631 95A 0.268949 96A 0.291124 97A 0.310052 98A 0.311962 99A 0.326441 100A 0.350759 101A 0.351093 102A 0.367786 103A 0.370492 104A 0.377010 105A 0.387963 106A 0.393140 107A 0.402385 108A 0.407405 109A 0.410464 110A 0.413545 111A 0.423113 112A 0.428263 113A 0.442742 114A 0.454089 115A 0.464776 116A 0.482932 117A 0.493508 118A 0.494290 119A 0.499099 120A 0.501023 121A 0.505073 122A 0.505997 123A 0.514981 124A 0.518228 125A 0.518448 126A 0.523457 127A 0.524702 128A 0.536676 129A 0.540414 130A 0.541817 131A 0.542595 132A 0.543218 133A 0.544585 134A 0.545309 135A 0.555473 136A 0.569944 137A 0.571783 138A 0.575956 139A 0.579281 140A 0.582002 141A 0.583377 142A 0.587745 143A 0.596668 144A 0.602965 145A 0.603800 146A 0.605107 147A 0.609290 148A 0.610919 149A 0.612215 150A 0.612546 151A 0.624508 152A 0.637930 153A 0.639317 154A 0.640407 155A 0.658894 156A 0.658940 157A 0.678202 158A 0.695035 159A 0.701499 160A 0.706811 161A 0.710362 162A 0.722363 163A 0.726263 164A 0.727596 165A 0.735508 166A 0.739113 167A 0.739870 168A 0.742528 169A 0.744350 170A 0.744659 171A 0.763442 172A 0.766709 173A 0.776535 174A 0.782512 175A 0.798989 176A 0.801738 177A 0.803801 178A 0.824333 179A 0.831318 180A 0.839774 181A 0.842079 182A 0.842953 183A 0.847746 184A 0.881660 185A 0.884144 186A 0.887152 187A 0.898760 188A 0.902618 189A 0.911521 190A 0.916123 191A 0.920064 192A 0.929840 193A 0.930149 194A 0.952751 195A 0.953268 196A 0.966723 197A 0.968784 198A 0.971897 199A 1.002623 200A 1.017535 201A 1.023014 202A 1.036196 203A 1.046300 204A 1.056572 205A 1.076003 206A 1.081685 207A 1.087140 208A 1.088448 209A 1.091268 210A 1.091434 211A 1.117277 212A 1.128420 213A 1.138663 214A 1.152699 215A 1.155328 216A 1.158804 217A 1.164776 218A 1.178895 219A 1.182674 220A 1.189650 221A 1.190646 222A 1.199734 223A 1.200685 224A 1.205011 225A 1.211840 226A 1.227835 227A 1.228991 228A 1.249081 229A 1.250793 230A 1.254975 231A 1.257144 232A 1.272537 233A 1.283427 234A 1.302433 235A 1.309081 236A 1.319188 237A 1.336695 238A 1.358132 239A 1.358280 240A 1.400669 241A 1.400737 242A 1.430798 243A 1.449141 244A 1.459379 245A 1.468602 246A 1.493906 247A 1.521910 248A 1.528648 249A 1.529155 250A 1.532843 251A 1.554379 252A 1.561863 253A 1.565718 254A 1.574147 255A 1.583110 256A 1.589344 257A 1.603267 258A 1.610554 259A 1.628176 260A 1.633445 261A 1.635390 262A 1.639578 263A 1.648596 264A 1.659732 265A 1.659739 266A 1.661280 267A 1.666380 268A 1.669620 269A 1.673541 270A 1.692126 271A 1.702694 272A 1.709435 273A 1.722945 274A 1.728987 275A 1.739092 276A 1.748426 277A 1.775132 278A 1.791513 279A 1.812196 280A 1.814209 281A 1.827691 282A 1.832016 283A 1.836867 284A 1.843449 285A 1.843788 286A 1.851552 287A 1.857326 288A 1.861920 289A 1.903117 290A 1.911676 291A 1.919458 292A 1.920692 293A 1.922960 294A 1.932552 295A 1.950825 296A 1.951003 297A 1.959460 298A 1.962240 299A 1.970447 300A 1.997454 301A 1.998038 302A 2.004452 303A 2.010181 304A 2.011891 305A 2.019613 306A 2.022779 307A 2.034757 308A 2.040388 309A 2.041352 310A 2.049810 311A 2.050116 312A 2.062361 313A 2.063826 314A 2.071444 315A 2.083913 316A 2.102977 317A 2.119064 318A 2.123410 319A 2.131598 320A 2.143096 321A 2.159123 322A 2.178824 323A 2.200746 324A 2.210063 325A 2.220312 326A 2.224877 327A 2.243881 328A 2.267716 329A 2.281258 330A 2.284486 331A 2.299520 332A 2.321441 333A 2.324094 334A 2.343192 335A 2.353520 336A 2.361838 337A 2.369300 338A 2.387796 339A 2.391867 340A 2.400364 341A 2.405437 342A 2.414970 343A 2.415542 344A 2.447814 345A 2.485213 346A 2.509213 347A 2.520531 348A 2.524978 349A 2.547687 350A 2.550969 351A 2.586434 352A 2.590082 353A 2.597115 354A 2.636210 355A 2.653647 356A 2.660296 357A 2.663136 358A 2.673625 359A 2.692105 360A 2.704880 361A 2.708887 362A 2.715283 363A 2.718234 364A 2.721261 365A 2.735378 366A 2.741559 367A 2.743393 368A 2.748750 369A 2.756588 370A 2.763995 371A 2.783900 372A 2.785461 373A 2.788408 374A 2.791036 375A 2.810587 376A 2.818606 377A 2.819081 378A 2.822779 379A 2.825352 380A 2.827196 381A 2.827355 382A 2.839979 383A 2.846789 384A 2.862373 385A 2.879477 386A 2.884563 387A 2.886198 388A 2.901981 389A 2.906775 390A 2.914200 391A 2.920619 392A 2.940914 393A 2.949824 394A 2.991202 395A 2.991260 396A 2.996932 397A 3.000417 398A 3.036695 399A 3.051891 400A 3.054596 401A 3.055484 402A 3.066688 403A 3.075145 404A 3.127000 405A 3.129027 406A 3.158941 407A 3.188005 408A 3.202357 409A 3.206932 410A 3.286665 411A 3.288280 412A 3.294653 413A 3.295449 414A 3.326411 415A 3.362825 416A 3.424668 417A 3.427776 418A 3.434688 419A 3.479209 420A 3.486388 421A 3.487794 422A 3.489781 423A 3.499507 424A 3.512744 425A 3.534319 426A 3.561788 427A 3.562735 428A 3.591093 429A 3.593779 430A 3.622507 431A 3.650814 432A 3.690037 433A 3.712465 434A 3.746096 435A 3.750199 436A 3.763766 437A 3.766677 438A 3.788855 439A 3.807633 440A 3.809120 441A 4.127454 442A 4.128028 443A 4.137816 444A 4.141386 445A 4.278313 446A 4.281641 447A 4.303069 448A 4.334308 449A 4.351085 450A 4.355574 451A 4.385120 452A 4.516721 453A 4.753889 454A 4.923086 455A 4.927923 456A 4.934225 457A 4.955579 458A 4.957482 459A 23.526444 460A 23.667541 461A 23.815934 462A 23.916952 463A 23.934740 464A 23.958552 465A 24.001067 466A 24.030392 467A 24.033369 468A 24.070098 469A 24.103067 470A 24.104156 471A 24.204397 472A 24.218493 473A 24.218495 474A 24.240748 475A 24.246029 476A 24.246635 477A 24.255083 478A 24.264602 479A 24.308009 480A 24.308417 Final Occupation by Irrep: A DOCC [ 73 ] SOCC [ 1 ] @DF-UKS Final Energy: -847.04128096605837 => Energetics <= Nuclear Repulsion Energy = 1489.0348349313289873 One-Electron Energy = -4118.8243802954912098 Two-Electron Energy = 1884.0002093008818065 DFT Exchange-Correlation Energy = -101.2519449027774385 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -847.0412809660579114 UHF NO Occupations: HONO-2 : 72 A 1.9981589 HONO-1 : 73 A 1.9976480 HONO-0 : 74 A 1.0000000 LUNO+0 : 75 A 0.0023520 LUNO+1 : 76 A 0.0018411 LUNO+2 : 77 A 0.0008302 LUNO+3 : 78 A 0.0005753 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: -0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: -0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 *** tstop() called on mjolnir-pc at Thu Apr 28 15:58:46 2022 Module time: user time = 740.76 seconds = 12.35 minutes system time = 12.22 seconds = 0.20 minutes total time = 127 seconds = 2.12 minutes Total time: user time = 1977.90 seconds = 32.96 minutes system time = 35.66 seconds = 0.59 minutes total time = 344 seconds = 5.73 minutes *** tstart() called on mjolnir-pc *** at Thu Apr 28 15:58:46 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.344923352780 11.629497237875 0.000102860781 12.000000000000 C 1.340912699368 11.629883029521 -0.000162835737 12.000000000000 C -1.340912709759 -11.629883071028 0.000163194816 12.000000000000 C 1.344923524302 -11.629497356088 -0.000102375867 12.000000000000 C -2.643813620731 9.383234453266 0.000202647263 12.000000000000 C 2.640514298947 9.384040263964 -0.000285433436 12.000000000000 C -2.640514179595 -9.384040370979 0.000285630582 12.000000000000 C 2.643813393505 -9.383234299984 -0.000202307431 12.000000000000 C -2.644847056469 4.683608340807 0.000189386763 12.000000000000 C 2.643156430524 4.684430585705 -0.000283336780 12.000000000000 C -2.643156258514 -4.684430432531 0.000283253446 12.000000000000 C 2.644847037382 -4.683608270774 -0.000189608366 12.000000000000 C -2.648132515378 -0.000416359837 0.000236481927 12.000000000000 C 2.648132346181 0.000416195865 -0.000237045167 12.000000000000 C -1.369194717276 6.999531564536 0.000086469927 12.000000000000 C 1.366691800197 6.999900501371 -0.000193234792 12.000000000000 C -1.366691825453 -6.999900446201 0.000193325279 12.000000000000 C 1.369194689368 -6.999531632898 -0.000086499071 12.000000000000 C -1.376081986068 2.335521116547 0.000106515753 12.000000000000 C 1.375229096354 2.335887043508 -0.000158366896 12.000000000000 C -1.375229032662 -2.335886959579 0.000158038974 12.000000000000 C 1.376081905576 -2.335521111520 -0.000106904956 12.000000000000 H -2.351625418256 13.418276678947 0.000240957467 1.007825032230 H 2.347104012019 13.418961922356 -0.000230991586 1.007825032230 H -2.347103535538 -13.418962174876 0.000231149385 1.007825032230 H 2.351625407096 -13.418276739221 -0.000239793849 1.007825032230 H -4.697263103540 9.372763546898 0.000349244540 1.007825032230 H 4.693974908991 9.374516077837 -0.000559678507 1.007825032230 H -4.693974801954 -9.374516228169 0.000559819114 1.007825032230 H 4.697262947783 -9.372763871708 -0.000348960421 1.007825032230 H -4.699116309921 4.678608644125 0.000439549904 1.007825032230 H 4.697432011673 4.680560413575 -0.000528018035 1.007825032230 H -4.697431896080 -4.680560298272 0.000528218912 1.007825032230 H 4.699116257441 -4.678608097513 -0.000439935936 1.007825032230 H -4.701905899825 -0.001004674484 0.000494506795 1.007825032230 H 4.701905812823 0.001004543927 -0.000494365275 1.007825032230 Nuclear repulsion = 1489.034834931328987 ==> Basis Set <== Basis Set: 6-311G(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 6 Integrals threads: 6 Memory [MiB]: 14305 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.1.5 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740550 Total Blocks = 5432 Max Points = 256 Max Functions = 296 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.003425310857 -0.001710520170 -0.000000080727 2 0.003430049114 -0.001716559980 -0.000002541012 3 -0.003430185791 0.001716626094 0.000002546278 4 0.003425448558 0.001710439317 0.000000066705 5 0.000152598188 0.005001633404 0.000000257970 6 -0.000159922131 0.004991986438 0.000004836340 7 0.000160003478 -0.004992027950 -0.000004836611 8 -0.000152726296 -0.005001481502 -0.000000246460 9 -0.000054619904 0.004428165788 -0.000003602752 10 0.000051196731 0.004407816681 0.000003592435 11 -0.000051111911 -0.004407769985 -0.000003600237 12 0.000054672081 -0.004428146435 0.000003609220 13 -0.000307118074 0.000011491047 -0.000003229208 14 0.000307021430 -0.000011647808 0.000003200647 15 0.000653375170 -0.004491939856 0.000002698270 16 -0.000651198764 -0.004512257409 -0.000004033716 17 0.000651168639 0.004512259551 0.000004039088 18 -0.000653374226 0.004491820348 -0.000002707993 19 0.003517484962 -0.002190999329 0.000001444545 20 -0.003517717999 -0.002212697503 -0.000001270951 21 0.003517741631 0.002212764959 0.000001280244 22 -0.003517483162 0.002191005896 -0.000001438099 23 0.000513000577 0.000572998218 0.000000926247 24 -0.000510290574 0.000575114146 0.000000581332 25 0.000510333594 -0.000575107757 -0.000000588584 26 -0.000513039488 -0.000572963269 -0.000000914823 27 0.000263476983 -0.000337425613 -0.000001203786 28 -0.000261665010 -0.000322774818 -0.000001848708 29 0.000261679028 0.000322771861 0.000001850077 30 -0.000263475145 0.000337389916 0.000001198467 31 0.000311217454 -0.000318461527 0.000001241683 32 -0.000309849306 -0.000297543995 -0.000001237399 33 0.000309840194 0.000297541927 0.000001242670 34 -0.000311259776 0.000318488609 -0.000001244812 35 0.000307251901 -0.000011001942 0.000001453763 36 -0.000307211302 0.000011012668 -0.000001440094 *** tstop() called on mjolnir-pc at Thu Apr 28 15:59:24 2022 Module time: user time = 194.01 seconds = 3.23 minutes system time = 4.44 seconds = 0.07 minutes total time = 38 seconds = 0.63 minutes Total time: user time = 2171.93 seconds = 36.20 minutes system time = 40.10 seconds = 0.67 minutes total time = 382 seconds = 6.37 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -1.3449233528 11.6294972379 0.0001028608 C 1.3409126994 11.6298830295 -0.0001628357 C -1.3409127098 -11.6298830710 0.0001631948 C 1.3449235243 -11.6294973561 -0.0001023759 C -2.6438136207 9.3832344533 0.0002026473 C 2.6405142989 9.3840402640 -0.0002854334 C -2.6405141796 -9.3840403710 0.0002856306 C 2.6438133935 -9.3832343000 -0.0002023074 C -2.6448470565 4.6836083408 0.0001893868 C 2.6431564305 4.6844305857 -0.0002833368 C -2.6431562585 -4.6844304325 0.0002832534 C 2.6448470374 -4.6836082708 -0.0001896084 C -2.6481325154 -0.0004163598 0.0002364819 C 2.6481323462 0.0004161959 -0.0002370452 C -1.3691947173 6.9995315645 0.0000864699 C 1.3666918002 6.9999005014 -0.0001932348 C -1.3666918255 -6.9999004462 0.0001933253 C 1.3691946894 -6.9995316329 -0.0000864991 C -1.3760819861 2.3355211165 0.0001065158 C 1.3752290964 2.3358870435 -0.0001583669 C -1.3752290327 -2.3358869596 0.0001580390 C 1.3760819056 -2.3355211115 -0.0001069050 H -2.3516254183 13.4182766789 0.0002409575 H 2.3471040120 13.4189619224 -0.0002309916 H -2.3471035355 -13.4189621749 0.0002311494 H 2.3516254071 -13.4182767392 -0.0002397938 H -4.6972631035 9.3727635469 0.0003492445 H 4.6939749090 9.3745160778 -0.0005596785 H -4.6939748020 -9.3745162282 0.0005598191 H 4.6972629478 -9.3727638717 -0.0003489604 H -4.6991163099 4.6786086441 0.0004395499 H 4.6974320117 4.6805604136 -0.0005280180 H -4.6974318961 -4.6805602983 0.0005282189 H 4.6991162574 -4.6786080975 -0.0004399359 H -4.7019058998 -0.0010046745 0.0004945068 H 4.7019058128 0.0010045439 -0.0004943653 -0.0034253109 -0.0017105202 -0.0000000807 0.0034300491 -0.0017165600 -0.0000025410 -0.0034301858 0.0017166261 0.0000025463 0.0034254486 0.0017104393 0.0000000667 0.0001525982 0.0050016334 0.0000002580 -0.0001599221 0.0049919864 0.0000048363 0.0001600035 -0.0049920280 -0.0000048366 -0.0001527263 -0.0050014815 -0.0000002465 -0.0000546199 0.0044281658 -0.0000036028 0.0000511967 0.0044078167 0.0000035924 -0.0000511119 -0.0044077700 -0.0000036002 0.0000546721 -0.0044281464 0.0000036092 -0.0003071181 0.0000114910 -0.0000032292 0.0003070214 -0.0000116478 0.0000032006 0.0006533752 -0.0044919399 0.0000026983 -0.0006511988 -0.0045122574 -0.0000040337 0.0006511686 0.0045122596 0.0000040391 -0.0006533742 0.0044918203 -0.0000027080 0.0035174850 -0.0021909993 0.0000014445 -0.0035177180 -0.0022126975 -0.0000012710 0.0035177416 0.0022127650 0.0000012802 -0.0035174832 0.0021910059 -0.0000014381 0.0005130006 0.0005729982 0.0000009262 -0.0005102906 0.0005751141 0.0000005813 0.0005103336 -0.0005751078 -0.0000005886 -0.0005130395 -0.0005729633 -0.0000009148 0.0002634770 -0.0003374256 -0.0000012038 -0.0002616650 -0.0003227748 -0.0000018487 0.0002616790 0.0003227719 0.0000018501 -0.0002634751 0.0003373899 0.0000011985 0.0003112175 -0.0003184615 0.0000012417 -0.0003098493 -0.0002975440 -0.0000012374 0.0003098402 0.0002975419 0.0000012427 -0.0003112598 0.0003184886 -0.0000012448 0.0003072519 -0.0000110019 0.0000014538 -0.0003072113 0.0000110127 -0.0000014401 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 2.685836 1.421283 R(1,5) = 2.594766 1.373091 R(1,23) = 2.052603 1.086191 R(2,6) = 2.594759 1.373087 R(2,24) = 2.052614 1.086197 R(3,4) = 2.685836 1.421283 R(3,7) = 2.594759 1.373087 R(3,25) = 2.052614 1.086197 R(4,8) = 2.594766 1.373091 R(4,26) = 2.052603 1.086191 R(5,15) = 2.703089 1.430413 R(5,27) = 2.053476 1.086653 R(6,16) = 2.703099 1.430419 R(6,28) = 2.053483 1.086656 R(7,17) = 2.703099 1.430419 R(7,29) = 2.053483 1.086656 R(8,18) = 2.703089 1.430413 R(8,30) = 2.053476 1.086653 R(9,15) = 2.644010 1.399150 R(9,19) = 2.668947 1.412346 R(9,31) = 2.054275 1.087076 R(10,16) = 2.644005 1.399147 R(10,20) = 2.668950 1.412348 R(10,32) = 2.054279 1.087078 R(11,17) = 2.644005 1.399147 R(11,21) = 2.668950 1.412348 R(11,33) = 2.054279 1.087078 R(12,18) = 2.644010 1.399150 R(12,22) = 2.668947 1.412346 R(12,34) = 2.054275 1.087076 R(13,19) = 2.659834 1.407523 R(13,21) = 2.659832 1.407522 R(13,35) = 2.053773 1.086810 R(14,20) = 2.659832 1.407523 R(14,22) = 2.659834 1.407523 R(14,36) = 2.053774 1.086810 R(15,16) = 2.735887 1.447769 R(17,18) = 2.735887 1.447769 R(19,20) = 2.751311 1.455931 R(21,22) = 2.751311 1.455931 B(1,2,6) = 2.095241 120.048445 B(1,2,24) = 2.083259 119.361956 B(1,5,15) = 2.126285 121.827160 B(1,5,27) = 2.100165 120.330593 B(2,1,5) = 2.095210 120.046664 B(2,1,23) = 2.083260 119.362020 B(2,6,16) = 2.126303 121.828172 B(2,6,28) = 2.100022 120.322417 B(3,4,8) = 2.095209 120.046652 B(3,4,26) = 2.083260 119.362018 B(3,7,17) = 2.126303 121.828178 B(3,7,29) = 2.100022 120.322414 B(4,3,7) = 2.095241 120.048444 B(4,3,25) = 2.083259 119.361939 B(4,8,18) = 2.126285 121.827172 B(4,8,30) = 2.100165 120.330569 B(5,1,23) = 2.104716 120.591316 B(5,15,9) = 2.147084 123.018827 B(5,15,16) = 2.061699 118.126680 B(6,2,24) = 2.104686 120.589600 B(6,16,10) = 2.147068 123.017922 B(6,16,15) = 2.061633 118.122880 B(7,3,25) = 2.104686 120.589616 B(7,17,11) = 2.147068 123.017931 B(7,17,18) = 2.061633 118.122873 B(8,4,26) = 2.104716 120.591330 B(8,18,12) = 2.147084 123.018830 B(8,18,17) = 2.061700 118.126681 B(9,15,16) = 2.074402 118.854494 B(9,19,13) = 2.147542 123.045080 B(9,19,20) = 2.066060 118.376499 B(10,16,15) = 2.074484 118.859198 B(10,20,14) = 2.147534 123.044620 B(10,20,19) = 2.065968 118.371261 B(11,17,18) = 2.074484 118.859196 B(11,21,13) = 2.147534 123.044615 B(11,21,22) = 2.065968 118.371258 B(12,18,17) = 2.074402 118.854490 B(12,22,14) = 2.147542 123.045078 B(12,22,21) = 2.066060 118.376503 B(13,19,20) = 2.069584 118.578421 B(13,21,22) = 2.069683 118.584127 B(14,20,19) = 2.069683 118.584119 B(14,22,21) = 2.069584 118.578419 B(15,5,27) = 2.056735 117.842247 B(15,9,19) = 2.142725 122.769113 B(15,9,31) = 2.076701 118.986214 B(16,6,28) = 2.056860 117.849411 B(16,10,20) = 2.142731 122.769435 B(16,10,32) = 2.076503 118.974867 B(17,7,29) = 2.056860 117.849408 B(17,11,21) = 2.142731 122.769441 B(17,11,33) = 2.076503 118.974862 B(18,8,30) = 2.056735 117.842259 B(18,12,22) = 2.142725 122.769113 B(18,12,34) = 2.076701 118.986226 B(19,9,31) = 2.063759 118.244673 B(19,13,21) = 2.143918 122.837454 B(19,13,35) = 2.069737 118.587213 B(20,10,32) = 2.063951 118.255698 B(20,14,22) = 2.143918 122.837461 B(20,14,36) = 2.069530 118.575325 B(21,11,33) = 2.063951 118.255698 B(21,13,35) = 2.069530 118.575333 B(22,12,34) = 2.063759 118.244661 B(22,14,36) = 2.069737 118.587214 D(1,2,6,16) = 0.000017 0.001002 D(1,2,6,28) = 3.141553 179.997701 D(1,5,15,9) = 3.141593 180.000000 D(1,5,15,16) = -0.000021 -0.001204 D(2,1,5,15) = 0.000018 0.001007 D(2,1,5,27) = -3.141561 -179.998176 D(2,6,16,10) = 3.141593 180.000000 D(2,6,16,15) = -0.000021 -0.001198 D(3,4,8,18) = -0.000018 -0.001010 D(3,4,8,30) = 3.141561 179.998181 D(3,7,17,11) = 3.141593 180.000000 D(3,7,17,18) = 0.000021 0.001202 D(4,3,7,17) = -0.000017 -0.001000 D(4,3,7,29) = -3.141553 -179.997699 D(4,8,18,12) = 3.141593 180.000000 D(4,8,18,17) = 0.000021 0.001212 D(5,1,2,6) = -0.000015 -0.000884 D(5,1,2,24) = 3.141593 180.000000 D(5,15,9,19) = -3.141578 -179.999165 D(5,15,9,31) = -0.000041 -0.002355 D(5,15,16,6) = 0.000022 0.001254 D(5,15,16,10) = 3.141593 180.000000 D(6,2,1,23) = 3.141568 179.998614 D(6,16,10,20) = 3.141578 179.999152 D(6,16,10,32) = -0.000054 -0.003120 D(6,16,15,9) = 3.141593 180.000000 D(7,3,4,8) = 0.000015 0.000882 D(7,3,4,26) = -3.141569 -179.998632 D(7,17,11,21) = -3.141578 -179.999149 D(7,17,11,33) = 0.000055 0.003131 D(7,17,18,8) = -0.000022 -0.001263 D(7,17,18,12) = 3.141593 180.000000 D(8,4,3,25) = 3.141593 180.000000 D(8,18,12,22) = 3.141578 179.999170 D(8,18,12,34) = 0.000041 0.002364 D(8,18,17,11) = 3.141593 180.000000 D(9,15,5,27) = -0.000016 -0.000935 D(9,15,16,10) = -0.000029 -0.001680 D(9,19,13,21) = 3.141593 180.000000 D(9,19,13,35) = -0.000048 -0.002729 D(9,19,20,10) = 0.000015 0.000888 D(9,19,20,14) = 3.141593 180.000000 D(10,16,6,28) = 0.000070 0.004023 D(10,20,14,22) = 3.141593 180.000000 D(10,20,14,36) = -0.000051 -0.002948 D(10,20,19,13) = 3.141593 180.000000 D(11,17,7,29) = -0.000070 -0.004023 D(11,17,18,12) = 0.000029 0.001682 D(11,21,13,19) = 3.141593 180.000000 D(11,21,13,35) = 0.000052 0.002970 D(11,21,22,12) = -0.000015 -0.000887 D(11,21,22,14) = 3.141593 180.000000 D(12,18,8,30) = 0.000016 0.000929 D(12,22,14,20) = 3.141593 180.000000 D(12,22,14,36) = 0.000047 0.002706 D(12,22,21,13) = 3.141593 180.000000 D(13,19,9,15) = 3.141593 180.000000 D(13,19,9,31) = 0.000043 0.002467 D(13,19,20,14) = -0.000016 -0.000892 D(13,21,11,17) = 3.141593 180.000000 D(13,21,11,33) = -0.000044 -0.002547 D(13,21,22,14) = 0.000016 0.000895 D(14,20,10,16) = 3.141593 180.000000 D(14,20,10,32) = 0.000044 0.002539 D(14,22,12,18) = 3.141593 180.000000 D(14,22,12,34) = -0.000043 -0.002472 D(15,5,1,23) = -3.141566 -179.998485 D(15,9,19,20) = -0.000026 -0.001511 D(15,16,6,28) = -3.141557 -179.997976 D(15,16,10,20) = 0.000020 0.001165 D(15,16,10,32) = 3.141573 179.998893 D(16,6,2,24) = 3.141593 180.000000 D(16,10,20,19) = -0.000000 -0.000000 D(16,15,5,27) = 3.141558 179.997999 D(16,15,9,19) = 0.000033 0.001908 D(16,15,9,31) = 3.141570 179.998718 D(17,7,3,25) = 3.141593 180.000000 D(17,11,21,22) = 0.000000 0.000000 D(17,18,8,30) = -3.141558 -179.997998 D(17,18,12,22) = -0.000033 -0.001910 D(17,18,12,34) = -3.141570 -179.998716 D(18,8,4,26) = 3.141566 179.998498 D(18,12,22,21) = 0.000026 0.001512 D(18,17,7,29) = 3.141557 179.997980 D(18,17,11,21) = -0.000020 -0.001166 D(18,17,11,33) = -3.141573 -179.998886 D(19,13,21,22) = -0.000016 -0.000940 D(19,20,10,32) = -3.141567 -179.998515 D(19,20,14,22) = 0.000016 0.000928 D(19,20,14,36) = 3.141560 179.998107 D(20,14,22,21) = -0.000016 -0.000929 D(20,19,9,31) = -3.141564 -179.998344 D(20,19,13,21) = 0.000016 0.000939 D(20,19,13,35) = 3.141559 179.998084 D(21,22,12,34) = 3.141564 179.998340 D(21,22,14,36) = -3.141560 -179.998108 D(22,21,11,33) = 3.141567 179.998507 D(22,21,13,35) = -3.141559 -179.998086 D(23,1,2,24) = -0.000000 -0.000000 D(23,1,5,27) = 0.000041 0.002331 D(24,2,6,28) = -0.000061 -0.003471 D(25,3,4,26) = 0.000000 0.000000 D(25,3,7,29) = 0.000061 0.003480 D(26,4,8,30) = -0.000040 -0.002311 Current energy : -847.0412809661 Energy change for the previous step: Projected : -0.0042303838 Actual : -0.0022292893 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 1 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.03695 Projected energy change by RFO approximation: -0.0004280500 Back-transformation to cartesian coordinates... Could not converge backtransformation. Using first guess instead. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 1.421283 -0.013450 -0.003169 1.418115 2 R(1,5) = 1.373091 0.013400 0.002837 1.375928 3 R(1,23) = 1.086191 -0.002041 -0.000173 1.086018 4 R(2,6) = 1.373087 0.013442 0.002840 1.375927 5 R(2,24) = 1.086197 -0.002069 -0.000178 1.086018 6 R(3,4) = 1.421283 -0.013450 -0.003169 1.418115 7 R(3,7) = 1.373087 0.013443 0.002840 1.375927 8 R(3,25) = 1.086197 -0.002069 -0.000178 1.086018 9 R(4,8) = 1.373091 0.013400 0.002837 1.375928 10 R(4,26) = 1.086191 -0.002041 -0.000173 1.086018 11 R(5,15) = 1.430413 -0.028969 -0.005305 1.425108 12 R(5,27) = 1.086653 0.002157 0.000569 1.087222 13 R(6,16) = 1.430419 -0.029004 -0.005307 1.425112 14 R(6,28) = 1.086656 0.002143 0.000565 1.087222 15 R(7,17) = 1.430419 -0.029004 -0.005307 1.425112 16 R(7,29) = 1.086656 0.002144 0.000565 1.087222 17 R(8,18) = 1.430413 -0.028968 -0.005305 1.425108 18 R(8,30) = 1.086653 0.002157 0.000569 1.087222 19 R(9,15) = 1.399150 0.011001 0.002860 1.402010 20 R(9,19) = 1.412346 -0.025628 -0.004101 1.408245 21 R(9,31) = 1.087076 0.002558 0.000613 1.087689 22 R(10,16) = 1.399147 0.011022 0.002861 1.402008 23 R(10,20) = 1.412348 -0.025640 -0.004096 1.408252 24 R(10,32) = 1.087078 0.002548 0.000612 1.087690 25 R(11,17) = 1.399147 0.011022 0.002861 1.402008 26 R(11,21) = 1.412348 -0.025639 -0.004096 1.408252 27 R(11,33) = 1.087078 0.002548 0.000612 1.087690 28 R(12,18) = 1.399150 0.011001 0.002860 1.402010 29 R(12,22) = 1.412346 -0.025627 -0.004101 1.408245 30 R(12,34) = 1.087076 0.002558 0.000613 1.087689 31 R(13,19) = 1.407523 -0.006754 -0.000265 1.407259 32 R(13,21) = 1.407522 -0.006749 -0.000268 1.407254 33 R(13,35) = 1.086810 0.002531 0.000591 1.087401 34 R(14,20) = 1.407523 -0.006749 -0.000268 1.407254 35 R(14,22) = 1.407523 -0.006753 -0.000265 1.407259 36 R(14,36) = 1.086810 0.002531 0.000591 1.087401 37 R(15,16) = 1.447769 0.006491 0.000609 1.448378 38 R(17,18) = 1.447769 0.006491 0.000609 1.448378 39 R(19,20) = 1.455931 0.022863 0.004055 1.459986 40 R(21,22) = 1.455931 0.022864 0.004055 1.459986 41 B(1,2,6) = 120.048445 0.000003 -0.005383 120.043062 42 B(1,2,24) = 119.361956 0.000055 0.269600 119.631555 43 B(1,5,15) = 121.827160 -0.000047 -0.083777 121.743382 44 B(1,5,27) = 120.330593 -0.000003 -0.077304 120.253289 45 B(2,1,5) = 120.046664 0.000004 -0.003336 120.043328 46 B(2,1,23) = 119.362020 0.000055 0.268884 119.630904 47 B(2,6,16) = 121.828172 -0.000047 -0.084733 121.743440 48 B(2,6,28) = 120.322417 -0.000002 -0.070245 120.252172 49 B(3,4,8) = 120.046652 0.000004 -0.003321 120.043331 50 B(3,4,26) = 119.362018 0.000055 0.268883 119.630901 51 B(3,7,17) = 121.828178 -0.000047 -0.084737 121.743441 52 B(3,7,29) = 120.322414 -0.000002 -0.070242 120.252172 53 B(4,3,7) = 120.048444 0.000003 -0.005382 120.043063 54 B(4,3,25) = 119.361939 0.000055 0.269615 119.631554 55 B(4,8,18) = 121.827172 -0.000047 -0.083791 121.743381 56 B(4,8,30) = 120.330569 -0.000003 -0.077282 120.253287 57 B(5,1,23) = 120.591316 -0.000059 -0.265547 120.325769 58 B(5,15,9) = 123.018827 -0.000045 -0.082084 122.936743 59 B(5,15,16) = 118.126680 0.000043 0.086733 118.213413 60 B(6,2,24) = 120.589600 -0.000058 -0.264217 120.325383 61 B(6,16,10) = 123.017922 -0.000045 -0.081100 122.936822 62 B(6,16,15) = 118.122880 0.000044 0.090496 118.213375 63 B(7,3,25) = 120.589616 -0.000058 -0.264233 120.325383 64 B(7,17,11) = 123.017931 -0.000045 -0.081107 122.936824 65 B(7,17,18) = 118.122873 0.000044 0.090500 118.213373 66 B(8,4,26) = 120.591330 -0.000059 -0.265562 120.325769 67 B(8,18,12) = 123.018830 -0.000045 -0.082082 122.936747 68 B(8,18,17) = 118.126681 0.000043 0.086731 118.213412 69 B(9,15,16) = 118.854494 0.000002 -0.004650 118.849844 70 B(9,19,13) = 123.045080 -0.000049 -0.066592 122.978488 71 B(9,19,20) = 118.376499 0.000038 0.064737 118.441236 72 B(10,16,15) = 118.859198 0.000001 -0.009395 118.849803 73 B(10,20,14) = 123.044620 -0.000048 -0.066054 122.978566 74 B(10,20,19) = 118.371261 0.000039 0.069836 118.441098 75 B(11,17,18) = 118.859196 0.000001 -0.009393 118.849803 76 B(11,21,13) = 123.044615 -0.000048 -0.066050 122.978565 77 B(11,21,22) = 118.371258 0.000039 0.069842 118.441100 78 B(12,18,17) = 118.854490 0.000002 -0.004648 118.849841 79 B(12,22,14) = 123.045078 -0.000049 -0.066590 122.978488 80 B(12,22,21) = 118.376503 0.000038 0.064732 118.441234 81 B(13,19,20) = 118.578421 0.000011 0.001856 118.580276 82 B(13,21,22) = 118.584127 0.000010 -0.003792 118.580335 83 B(14,20,19) = 118.584119 0.000010 -0.003782 118.580337 84 B(14,22,21) = 118.578419 0.000011 0.001858 118.580277 85 B(15,5,27) = 117.842247 0.000050 0.161081 118.003328 86 B(15,9,19) = 122.769113 -0.000039 -0.060071 122.709043 87 B(15,9,31) = 118.986214 -0.000005 -0.086641 118.899573 88 B(16,6,28) = 117.849411 0.000049 0.154978 118.004389 89 B(16,10,20) = 122.769435 -0.000040 -0.060457 122.708977 90 B(16,10,32) = 118.974867 -0.000004 -0.076929 118.897939 91 B(17,7,29) = 117.849408 0.000049 0.154979 118.004387 92 B(17,11,21) = 122.769441 -0.000040 -0.060464 122.708977 93 B(17,11,33) = 118.974862 -0.000004 -0.076925 118.897937 94 B(18,8,30) = 117.842259 0.000050 0.161072 118.003331 95 B(18,12,22) = 122.769113 -0.000039 -0.060069 122.709044 96 B(18,12,34) = 118.986226 -0.000005 -0.086656 118.899570 97 B(19,9,31) = 118.244673 0.000045 0.146712 118.391385 98 B(19,13,21) = 122.837454 -0.000021 0.001935 122.839388 99 B(19,13,35) = 118.587213 0.000010 -0.005942 118.581271 100 B(20,10,32) = 118.255698 0.000043 0.137386 118.393084 101 B(20,14,22) = 122.837461 -0.000021 0.001926 122.839386 102 B(20,14,36) = 118.575325 0.000011 0.004016 118.579341 103 B(21,11,33) = 118.255698 0.000043 0.137389 118.393086 104 B(21,13,35) = 118.575333 0.000011 0.004007 118.579341 105 B(22,12,34) = 118.244661 0.000045 0.146725 118.391386 106 B(22,14,36) = 118.587214 0.000010 -0.005942 118.581272 107 D(1,2,6,16) = 0.001002 -0.000000 -0.001002 0.000000 108 D(1,2,6,28) = 179.997701 0.000000 0.002299 180.000000 109 D(1,5,15,9) = 180.000000 -0.000000 0.000000 180.000000 110 D(1,5,15,16) = -0.001204 0.000000 0.001204 0.000000 111 D(2,1,5,15) = 0.001007 -0.000000 -0.001007 0.000000 112 D(2,1,5,27) = -179.998176 -0.000000 -0.000633 -179.998809 113 D(2,6,16,10) = 180.000000 -0.000000 0.000000 180.000000 114 D(2,6,16,15) = -0.001198 0.000000 0.001198 0.000000 115 D(3,4,8,18) = -0.001010 0.000000 0.001010 0.000000 116 D(3,4,8,30) = 179.998181 0.000000 0.000630 179.998811 117 D(3,7,17,11) = 180.000000 0.000000 0.000000 180.000000 118 D(3,7,17,18) = 0.001202 -0.000000 -0.001202 0.000000 119 D(4,3,7,17) = -0.001000 0.000000 0.001000 0.000000 120 D(4,3,7,29) = -179.997699 -0.000000 -0.002301 -180.000000 121 D(4,8,18,12) = 180.000000 0.000000 0.000000 180.000000 122 D(4,8,18,17) = 0.001212 -0.000000 -0.001212 0.000000 123 D(5,1,2,6) = -0.000884 0.000000 0.000884 0.000000 124 D(5,1,2,24) = 180.000000 -0.000000 0.000000 180.000000 125 D(5,15,9,19) = -179.999165 -0.000000 -0.000835 -180.000000 126 D(5,15,9,31) = -0.002355 0.000000 0.002355 0.000000 127 D(5,15,16,6) = 0.001254 -0.000000 -0.001254 0.000000 128 D(5,15,16,10) = 180.000000 0.000000 0.000000 180.000000 129 D(6,2,1,23) = 179.998614 0.000000 0.001386 180.000000 130 D(6,16,10,20) = 179.999152 0.000000 0.000848 180.000000 131 D(6,16,10,32) = -0.003120 0.000000 0.003120 0.000000 132 D(6,16,15,9) = 180.000000 -0.000000 0.000000 180.000000 133 D(7,3,4,8) = 0.000882 -0.000000 -0.000882 0.000000 134 D(7,3,4,26) = -179.998632 -0.000000 -0.001368 -180.000000 135 D(7,17,11,21) = -179.999149 -0.000000 -0.000851 -180.000000 136 D(7,17,11,33) = 0.003131 -0.000000 -0.003131 0.000000 137 D(7,17,18,8) = -0.001263 0.000000 0.001263 0.000000 138 D(7,17,18,12) = 180.000000 0.000000 0.000000 180.000000 139 D(8,4,3,25) = 180.000000 0.000000 0.000000 180.000000 140 D(8,18,12,22) = 179.999170 0.000000 0.000830 180.000000 141 D(8,18,12,34) = 0.002364 -0.000000 -0.002364 0.000000 142 D(8,18,17,11) = 180.000000 -0.000000 0.000000 180.000000 143 D(9,15,5,27) = -0.000935 0.000000 0.000935 0.000000 144 D(9,15,16,10) = -0.001680 0.000000 0.001680 0.000000 145 D(9,19,13,21) = 180.000000 -0.000000 0.000000 180.000000 146 D(9,19,13,35) = -0.002729 0.000000 0.002729 0.000000 147 D(9,19,20,10) = 0.000888 -0.000000 0.000239 0.001126 148 D(9,19,20,14) = 180.000000 0.000000 0.000000 180.000000 149 D(10,16,6,28) = 0.004023 -0.000000 -0.004023 0.000000 150 D(10,20,14,22) = 180.000000 0.000000 0.000000 180.000000 151 D(10,20,14,36) = -0.002948 0.000000 0.002948 0.000000 152 D(10,20,19,13) = 180.000000 -0.000000 0.000000 180.000000 153 D(11,17,7,29) = -0.004023 0.000000 0.004023 0.000000 154 D(11,17,18,12) = 0.001682 -0.000000 -0.001682 0.000000 155 D(11,21,13,19) = 180.000000 -0.000000 0.000000 180.000000 156 D(11,21,13,35) = 0.002970 -0.000000 -0.002970 0.000000 157 D(11,21,22,12) = -0.000887 0.000000 -0.000239 -0.001126 158 D(11,21,22,14) = 180.000000 0.000000 0.000000 180.000000 159 D(12,18,8,30) = 0.000929 -0.000000 -0.000929 0.000000 160 D(12,22,14,20) = 180.000000 0.000000 0.000000 180.000000 161 D(12,22,14,36) = 0.002706 -0.000000 -0.002706 0.000000 162 D(12,22,21,13) = 180.000000 -0.000000 0.000000 180.000000 163 D(13,19,9,15) = 180.000000 0.000000 0.000000 180.000000 164 D(13,19,9,31) = 0.002467 -0.000000 -0.002467 0.000000 165 D(13,19,20,14) = -0.000892 0.000000 -0.000317 -0.001210 166 D(13,21,11,17) = 180.000000 0.000000 0.000000 180.000000 167 D(13,21,11,33) = -0.002547 0.000000 0.002547 0.000000 168 D(13,21,22,14) = 0.000895 -0.000000 0.000316 0.001212 169 D(14,20,10,16) = 180.000000 -0.000000 0.000000 180.000000 170 D(14,20,10,32) = 0.002539 -0.000000 -0.002539 0.000000 171 D(14,22,12,18) = 180.000000 -0.000000 0.000000 180.000000 172 D(14,22,12,34) = -0.002472 0.000000 0.002472 0.000000 173 D(15,5,1,23) = -179.998485 -0.000000 -0.001515 -180.000000 174 D(15,9,19,20) = -0.001511 0.000000 0.000369 -0.001142 175 D(15,16,6,28) = -179.997976 -0.000000 -0.002959 -180.000935 176 D(15,16,10,20) = 0.001165 -0.000000 -0.000353 0.000812 177 D(15,16,10,32) = 179.998893 0.000000 0.002221 180.001114 178 D(16,6,2,24) = 180.000000 -0.000000 0.000000 180.000000 179 D(16,10,20,19) = 0.000000 0.000000 -0.001003 -0.001003 180 D(16,15,5,27) = 179.997999 0.000000 0.000680 179.998680 181 D(16,15,9,19) = 0.001908 -0.000000 -0.000956 0.000952 182 D(16,15,9,31) = 179.998718 0.000000 0.002897 180.001615 183 D(17,7,3,25) = 180.000000 0.000000 0.000000 180.000000 184 D(17,11,21,22) = 0.000000 -0.000000 0.001003 0.001003 185 D(17,18,8,30) = -179.997998 -0.000000 -0.000683 -179.998681 186 D(17,18,12,22) = -0.001910 0.000000 0.000960 -0.000950 187 D(17,18,12,34) = -179.998716 -0.000000 -0.002901 -180.001616 188 D(18,8,4,26) = 179.998498 0.000000 0.001502 180.000000 189 D(18,12,22,21) = 0.001512 -0.000000 -0.000370 0.001141 190 D(18,17,7,29) = 179.997980 0.000000 0.002954 180.000935 191 D(18,17,11,21) = -0.001166 0.000000 0.000355 -0.000811 192 D(18,17,11,33) = -179.998886 -0.000000 -0.002228 -180.001115 193 D(19,13,21,22) = -0.000940 0.000000 -0.000323 -0.001263 194 D(19,20,10,32) = -179.998515 -0.000000 -0.002789 -180.001303 195 D(19,20,14,22) = 0.000928 -0.000000 0.000340 0.001268 196 D(19,20,14,36) = 179.998107 0.000000 0.003432 180.001540 197 D(20,14,22,21) = -0.000929 0.000000 -0.000339 -0.001269 198 D(20,19,9,31) = -179.998344 -0.000000 -0.003459 -180.001802 199 D(20,19,13,21) = 0.000939 -0.000000 0.000323 0.001262 200 D(20,19,13,35) = 179.998084 0.000000 0.003457 180.001542 201 D(21,22,12,34) = 179.998340 0.000000 0.003464 180.001805 202 D(21,22,14,36) = -179.998108 -0.000000 -0.003432 -180.001540 203 D(22,21,11,33) = 179.998507 0.000000 0.002798 180.001305 204 D(22,21,13,35) = -179.998086 -0.000000 -0.003456 -180.001543 205 D(23,1,2,24) = 0.000000 0.000000 0.000000 0.000000 206 D(23,1,5,27) = 0.002331 -0.000000 -0.002331 0.000000 207 D(24,2,6,28) = -0.003471 0.000000 0.003471 0.000000 208 D(25,3,4,26) = 0.000000 -0.000000 0.000000 0.000000 209 D(25,3,7,29) = 0.003480 -0.000000 -0.003480 0.000000 210 D(26,4,8,30) = -0.002311 0.000000 0.002311 0.000000 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 2 -847.04128097 -2.23e-03 3.52e-03 8.38e-04 o 1.00e-02 2.55e-03 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -0.7101285973 6.1488032928 0.0000476513 C 0.7079860851 6.1490551267 -0.0001017650 C -0.7079861397 -6.1490551528 0.0001017510 C 0.7101285024 -6.1488033661 -0.0000476528 C -1.3987819606 4.9576129748 0.0001285136 C 1.3970565644 4.9581069310 -0.0001604865 C -1.3970566037 -4.9581069447 0.0001604836 C 1.3987819658 -4.9576131021 -0.0001284998 C -1.4011081322 2.4738146490 0.0001379309 C 1.4002516244 2.4743072773 -0.0001478611 C -1.4002516085 -2.4743071983 0.0001479554 C 1.4011081904 -2.4738146082 -0.0001378748 C -1.4032103631 -0.0002455111 0.0001423868 C 1.4032104493 0.0002455879 -0.0001422150 C -0.7248316026 3.7019359315 0.0000709424 C 0.7235460249 3.7021900234 -0.0000850928 C -0.7235460395 -3.7021899728 0.0000851400 C 0.7248316454 -3.7019359351 -0.0000708948 C -0.7302065869 1.2356522133 0.0000794240 C 0.7297792517 1.2359052272 -0.0000822073 C -0.7297791897 -1.2359051671 0.0000823319 C 0.7302066505 -1.2356521413 -0.0000793215 H -1.2472351705 7.0927055035 0.0000828521 H 1.2447683594 7.0931423652 -0.0001680425 H -1.2447684542 -7.0931424344 0.0001680140 H 1.2472349911 -7.0927056077 -0.0000829196 H -2.4859962109 4.9534357663 0.0002235707 H 2.4842716892 4.9543320255 -0.0002619426 H -2.4842717574 -4.9543320123 0.0002619421 H 2.4859962540 -4.9534360168 -0.0002235817 H -2.4887962954 2.4726797937 0.0002282577 H 2.4879411129 2.4735842911 -0.0002465187 H -2.4879410239 -2.4735842195 0.0002465999 H 2.4887965256 -2.4726798027 -0.0002281822 H -2.4906112683 -0.0004528358 0.0002370775 H 2.4906113080 0.0004529242 -0.0002369408 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -1, multiplicity = 2: C -1.341948579083 11.619554259107 0.000089994545 C 1.337899795676 11.620030156283 -0.000192361468 C -1.337899920981 -11.620030223994 0.000192228105 C 1.341948377618 -11.619554416242 -0.000090104166 C -2.643314836184 9.368530785947 0.000242802121 C 2.640054287864 9.369464227828 -0.000303328946 C -2.640054384214 -9.369464272332 0.000303216684 C 2.643314823968 -9.368531044995 -0.000242882820 C -2.647710663424 4.674832180869 0.000260598214 C 2.646092076192 4.675763113498 -0.000279470407 C -2.646092068205 -4.675762982640 0.000279541740 C 2.647710751392 -4.674832122218 -0.000260598972 C -2.651683304219 -0.000463957954 0.000269018653 C 2.651683444962 0.000464084571 -0.000268800816 C -1.369733232401 6.995645062818 0.000134008296 C 1.367303820498 6.996125226892 -0.000160855577 C -1.367303870274 -6.996125149784 0.000160837864 C 1.369733291287 -6.995645088106 -0.000134025252 C -1.379890480673 2.335044269364 0.000150036249 C 1.379082912099 2.335522396389 -0.000155402769 C -1.379082817151 -2.335522301320 0.000155531310 C 1.379890578777 -2.335044151882 -0.000149949283 H -2.356932906547 13.403270933535 0.000156514414 H 2.352271287024 13.404096482482 -0.000317607743 H -2.352271488278 -13.404096631854 0.000317447077 H 2.356932545529 -13.403271148910 -0.000156748801 H -4.697852017060 9.360637005894 0.000422433998 H 4.694593121230 9.362330690328 -0.000495053265 H -4.694593272130 -9.362330683870 0.000494945435 H 4.697852076445 -9.360637497814 -0.000422561671 H -4.703143409865 4.672687615159 0.000431291224 H 4.701527326997 4.674396867544 -0.000465906270 H -4.701527180996 -4.674396750810 0.000465952801 H 4.703143822727 -4.672687650632 -0.000431255308 H -4.706573211634 -0.000855744910 0.000447958207 H 4.706573264590 0.000855893533 -0.000447806647 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on mjolnir-pc *** at Thu Apr 28 15:59:24 2022 => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/zander/anaconda3/envs/optking/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/zander/anaconda3/envs/optking/share/psi4/basis/6-311g_d_p_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 6 Threads, 19073 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.341948579083 11.619554259107 0.000089994545 12.000000000000 C 1.337899795676 11.620030156283 -0.000192361468 12.000000000000 C -1.337899920981 -11.620030223994 0.000192228105 12.000000000000 C 1.341948377618 -11.619554416242 -0.000090104166 12.000000000000 C -2.643314836184 9.368530785947 0.000242802121 12.000000000000 C 2.640054287864 9.369464227828 -0.000303328946 12.000000000000 C -2.640054384214 -9.369464272332 0.000303216684 12.000000000000 C 2.643314823968 -9.368531044995 -0.000242882820 12.000000000000 C -2.647710663424 4.674832180869 0.000260598214 12.000000000000 C 2.646092076192 4.675763113498 -0.000279470407 12.000000000000 C -2.646092068205 -4.675762982640 0.000279541740 12.000000000000 C 2.647710751392 -4.674832122218 -0.000260598972 12.000000000000 C -2.651683304219 -0.000463957954 0.000269018653 12.000000000000 C 2.651683444962 0.000464084571 -0.000268800816 12.000000000000 C -1.369733232401 6.995645062818 0.000134008296 12.000000000000 C 1.367303820498 6.996125226892 -0.000160855577 12.000000000000 C -1.367303870274 -6.996125149784 0.000160837864 12.000000000000 C 1.369733291287 -6.995645088106 -0.000134025252 12.000000000000 C -1.379890480673 2.335044269364 0.000150036249 12.000000000000 C 1.379082912099 2.335522396389 -0.000155402769 12.000000000000 C -1.379082817151 -2.335522301320 0.000155531310 12.000000000000 C 1.379890578777 -2.335044151882 -0.000149949283 12.000000000000 H -2.356932906547 13.403270933535 0.000156514414 1.007825032230 H 2.352271287024 13.404096482482 -0.000317607743 1.007825032230 H -2.352271488278 -13.404096631854 0.000317447077 1.007825032230 H 2.356932545529 -13.403271148910 -0.000156748801 1.007825032230 H -4.697852017060 9.360637005894 0.000422433998 1.007825032230 H 4.694593121230 9.362330690328 -0.000495053265 1.007825032230 H -4.694593272130 -9.362330683870 0.000494945435 1.007825032230 H 4.697852076445 -9.360637497814 -0.000422561671 1.007825032230 H -4.703143409865 4.672687615159 0.000431291224 1.007825032230 H 4.701527326997 4.674396867544 -0.000465906270 1.007825032230 H -4.701527180996 -4.674396750810 0.000465952801 1.007825032230 H 4.703143822727 -4.672687650632 -0.000431255308 1.007825032230 H -4.706573211634 -0.000855744910 0.000447958207 1.007825032230 H 4.706573264590 0.000855893533 -0.000447806647 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04451 B = 0.00388 C = 0.00357 [cm^-1] Rotational constants: A = 1334.39225 B = 116.28411 C = 106.96295 [MHz] Nuclear repulsion = 1489.775560929647554 Charge = -1 Multiplicity = 2 Electrons = 147 Nalpha = 74 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.1.5 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740554 Total Blocks = 5433 Max Points = 256 Max Functions = 296 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G(D,P) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-22 entry C line 125 file /home/zander/anaconda3/envs/optking/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-36 entry H line 51 file /home/zander/anaconda3/envs/optking/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/zander/anaconda3/envs/optking/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/zander/anaconda3/envs/optking/share/psi4/basis/6-311g_d_p_.gbs Reading orbitals from file /tmp/output.H2O6.34046.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.436 GiB; user supplied 9.821 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 6 Memory [MiB]: 10056 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.7066 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 4.149 [GiB]. Minimum eigenvalue in the overlap matrix is 4.3399213535E-05. Reciprocal condition number of the overlap matrix is 6.3818180276E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 480 480 74 73 73 1 ------------------------------------------------------- Total 480 480 74 73 73 1 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -847.04418076195952 -8.47044e+02 8.68590e-05 @DF-UKS iter 1: -847.04153593509545 2.64483e-03 6.96940e-06 DIIS @DF-UKS iter 2: -847.04153792994566 -1.99485e-06 7.56758e-06 DIIS @DF-UKS iter 3: -847.04154358269534 -5.65275e-06 3.23601e-06 DIIS @DF-UKS iter 4: -847.04154486063999 -1.27794e-06 3.97324e-07 DIIS @DF-UKS iter 5: -847.04154488908262 -2.84426e-08 3.63119e-07 DIIS @DF-UKS iter 6: -847.04154490673000 -1.76474e-08 1.19584e-07 DIIS @DF-UKS iter 7: -847.04154490866131 -1.93131e-09 7.25699e-08 DIIS @DF-UKS iter 8: -847.04154490962583 -9.64519e-10 3.11700e-08 DIIS @DF-UKS iter 9: -847.04154490989731 -2.71484e-10 1.08283e-08 DIIS @DF-UKS iter 10: -847.04154490991777 -2.04636e-11 3.80428e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Nalpha = 74.0000776648 ; deviation = 7.766e-05 Nbeta = 73.0000568273 ; deviation = 5.683e-05 Ntotal = 147.0001344921 ; deviation = 1.345e-04 @Spin Contamination Metric: 1.391252342E-02 @S^2 Expected: 7.500000000E-01 @S^2 Observed: 7.639125234E-01 @S Expected: 5.000000000E-01 @S Observed: 5.000000000E-01 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -10.056281 2A -10.056279 3A -10.055918 4A -10.055917 5A -10.055580 6A -10.055580 7A -10.055157 8A -10.055157 9A -10.054085 10A -10.054085 11A -10.054061 12A -10.054061 13A -10.053846 14A -10.053833 15A -10.053500 16A -10.053497 17A -10.038927 18A -10.038926 19A -10.038917 20A -10.038915 21A -10.032652 22A -10.032642 23A -0.756796 24A -0.747691 25A -0.724637 26A -0.693951 27A -0.661255 28A -0.654522 29A -0.651173 30A -0.628451 31A -0.613681 32A -0.598001 33A -0.557536 34A -0.547098 35A -0.498354 36A -0.494818 37A -0.478724 38A -0.469691 39A -0.463464 40A -0.451417 41A -0.398803 42A -0.396776 43A -0.395978 44A -0.366481 45A -0.359145 46A -0.345950 47A -0.327880 48A -0.326492 49A -0.323688 50A -0.313700 51A -0.303391 52A -0.296375 53A -0.288497 54A -0.281521 55A -0.281049 56A -0.277087 57A -0.275990 58A -0.269087 59A -0.254424 60A -0.241523 61A -0.239722 62A -0.228090 63A -0.210926 64A -0.209612 65A -0.204889 66A -0.196031 67A -0.184963 68A -0.169666 69A -0.160699 70A -0.140533 71A -0.117888 72A -0.101247 73A -0.052734 74A -0.006598 Alpha Virtual: 75A 0.071088 76A 0.102220 77A 0.117493 78A 0.139048 79A 0.146160 80A 0.146177 81A 0.146696 82A 0.158059 83A 0.161123 84A 0.165639 85A 0.178603 86A 0.183203 87A 0.185609 88A 0.198092 89A 0.198622 90A 0.206078 91A 0.213533 92A 0.220689 93A 0.242276 94A 0.261448 95A 0.264978 96A 0.290454 97A 0.306758 98A 0.312023 99A 0.323942 100A 0.350950 101A 0.351089 102A 0.368211 103A 0.370579 104A 0.378456 105A 0.386109 106A 0.391429 107A 0.401878 108A 0.407313 109A 0.410744 110A 0.413137 111A 0.420952 112A 0.426374 113A 0.442687 114A 0.452070 115A 0.464169 116A 0.482960 117A 0.489514 118A 0.492682 119A 0.496569 120A 0.497683 121A 0.500650 122A 0.504573 123A 0.512592 124A 0.514754 125A 0.516457 126A 0.519582 127A 0.523597 128A 0.528026 129A 0.538341 130A 0.538568 131A 0.538683 132A 0.540330 133A 0.543209 134A 0.543739 135A 0.555027 136A 0.566960 137A 0.568830 138A 0.571752 139A 0.577752 140A 0.580216 141A 0.582732 142A 0.587293 143A 0.595600 144A 0.600132 145A 0.601969 146A 0.603631 147A 0.605299 148A 0.608208 149A 0.610190 150A 0.610728 151A 0.626638 152A 0.635963 153A 0.637771 154A 0.640571 155A 0.653819 156A 0.655922 157A 0.676170 158A 0.695713 159A 0.699616 160A 0.705416 161A 0.710180 162A 0.721219 163A 0.722717 164A 0.725263 165A 0.731596 166A 0.738711 167A 0.740555 168A 0.742168 169A 0.743869 170A 0.743923 171A 0.763295 172A 0.766405 173A 0.776888 174A 0.781238 175A 0.797911 176A 0.799727 177A 0.801024 178A 0.823881 179A 0.831291 180A 0.838860 181A 0.840498 182A 0.842245 183A 0.846464 184A 0.880478 185A 0.883214 186A 0.886104 187A 0.896038 188A 0.902511 189A 0.911339 190A 0.915822 191A 0.918106 192A 0.928771 193A 0.929009 194A 0.952078 195A 0.953283 196A 0.965714 197A 0.968832 198A 0.970697 199A 1.001780 200A 1.017020 201A 1.021892 202A 1.034965 203A 1.046626 204A 1.053657 205A 1.073056 206A 1.079221 207A 1.084407 208A 1.088745 209A 1.089854 210A 1.090144 211A 1.115573 212A 1.127290 213A 1.136870 214A 1.151421 215A 1.152691 216A 1.157127 217A 1.163821 218A 1.176533 219A 1.180325 220A 1.185313 221A 1.187328 222A 1.199849 223A 1.200488 224A 1.200814 225A 1.209435 226A 1.224537 227A 1.227021 228A 1.246892 229A 1.249867 230A 1.252624 231A 1.257413 232A 1.269238 233A 1.281505 234A 1.302282 235A 1.307501 236A 1.319277 237A 1.335522 238A 1.357686 239A 1.357856 240A 1.398879 241A 1.398941 242A 1.429329 243A 1.447774 244A 1.458308 245A 1.466671 246A 1.492729 247A 1.522540 248A 1.528348 249A 1.528738 250A 1.532928 251A 1.553517 252A 1.559505 253A 1.561737 254A 1.573344 255A 1.581778 256A 1.587446 257A 1.600417 258A 1.609630 259A 1.624730 260A 1.628928 261A 1.635636 262A 1.636576 263A 1.646594 264A 1.657336 265A 1.658491 266A 1.658524 267A 1.666069 268A 1.667556 269A 1.668931 270A 1.690758 271A 1.701273 272A 1.708454 273A 1.722612 274A 1.727665 275A 1.739679 276A 1.749033 277A 1.772605 278A 1.793323 279A 1.810326 280A 1.815389 281A 1.824675 282A 1.830502 283A 1.835753 284A 1.842500 285A 1.842854 286A 1.848502 287A 1.855448 288A 1.859379 289A 1.902308 290A 1.911111 291A 1.917002 292A 1.918102 293A 1.924121 294A 1.934481 295A 1.946121 296A 1.946304 297A 1.958647 298A 1.961110 299A 1.969859 300A 1.995653 301A 1.995964 302A 2.005209 303A 2.005607 304A 2.010834 305A 2.013354 306A 2.024300 307A 2.035337 308A 2.038993 309A 2.040126 310A 2.047418 311A 2.048863 312A 2.060734 313A 2.062993 314A 2.069519 315A 2.078196 316A 2.099245 317A 2.119284 318A 2.122233 319A 2.131140 320A 2.142136 321A 2.155040 322A 2.178151 323A 2.202026 324A 2.208641 325A 2.221057 326A 2.221468 327A 2.242504 328A 2.264279 329A 2.280819 330A 2.281315 331A 2.295950 332A 2.323707 333A 2.324419 334A 2.342334 335A 2.354291 336A 2.361492 337A 2.365645 338A 2.387562 339A 2.390302 340A 2.398473 341A 2.405289 342A 2.413418 343A 2.414628 344A 2.446656 345A 2.483811 346A 2.508704 347A 2.519186 348A 2.524551 349A 2.548291 350A 2.551716 351A 2.583286 352A 2.587213 353A 2.593686 354A 2.634239 355A 2.650766 356A 2.657672 357A 2.660493 358A 2.672486 359A 2.688858 360A 2.704256 361A 2.708205 362A 2.715262 363A 2.716930 364A 2.719746 365A 2.734582 366A 2.739465 367A 2.740526 368A 2.748797 369A 2.756289 370A 2.763495 371A 2.783895 372A 2.784300 373A 2.788281 374A 2.790502 375A 2.810533 376A 2.813210 377A 2.813790 378A 2.820470 379A 2.821916 380A 2.824617 381A 2.826313 382A 2.831407 383A 2.850456 384A 2.865886 385A 2.875357 386A 2.884434 387A 2.887793 388A 2.899103 389A 2.904836 390A 2.914563 391A 2.919514 392A 2.937663 393A 2.944828 394A 2.985381 395A 2.991105 396A 2.995831 397A 2.998554 398A 3.035768 399A 3.049323 400A 3.051178 401A 3.056204 402A 3.066448 403A 3.076372 404A 3.122874 405A 3.126022 406A 3.157478 407A 3.186308 408A 3.200578 409A 3.205199 410A 3.288774 411A 3.290180 412A 3.292469 413A 3.300885 414A 3.326657 415A 3.364658 416A 3.428583 417A 3.431945 418A 3.440169 419A 3.478473 420A 3.487185 421A 3.488527 422A 3.493048 423A 3.500234 424A 3.511687 425A 3.532636 426A 3.558461 427A 3.560979 428A 3.589277 429A 3.591889 430A 3.625382 431A 3.650595 432A 3.691619 433A 3.712526 434A 3.744470 435A 3.751370 436A 3.760893 437A 3.765322 438A 3.787269 439A 3.803972 440A 3.805626 441A 4.127698 442A 4.128237 443A 4.136938 444A 4.140440 445A 4.278507 446A 4.281668 447A 4.299950 448A 4.333915 449A 4.349768 450A 4.352447 451A 4.383853 452A 4.515898 453A 4.753802 454A 4.923284 455A 4.930340 456A 4.932460 457A 4.953397 458A 4.955267 459A 23.525869 460A 23.666788 461A 23.818158 462A 23.909288 463A 23.941070 464A 23.956315 465A 24.002490 466A 24.038073 467A 24.040962 468A 24.079735 469A 24.105538 470A 24.109691 471A 24.198989 472A 24.218543 473A 24.221022 474A 24.235742 475A 24.237826 476A 24.238690 477A 24.254060 478A 24.265081 479A 24.304857 480A 24.305198 Beta Occupied: 1A -10.056459 2A -10.056458 3A -10.056094 4A -10.056094 5A -10.055183 6A -10.055183 7A -10.054756 8A -10.054756 9A -10.054578 10A -10.054564 11A -10.054229 12A -10.054227 13A -10.053359 14A -10.053358 15A -10.053349 16A -10.053349 17A -10.036806 18A -10.036805 19A -10.036795 20A -10.036793 21A -10.029859 22A -10.029848 23A -0.754953 24A -0.746004 25A -0.722874 26A -0.692151 27A -0.657827 28A -0.652453 29A -0.648696 30A -0.625678 31A -0.613202 32A -0.595209 33A -0.553872 34A -0.542784 35A -0.496591 36A -0.494541 37A -0.476965 38A -0.467805 39A -0.461095 40A -0.448559 41A -0.398042 42A -0.395887 43A -0.394438 44A -0.365170 45A -0.358222 46A -0.344706 47A -0.327021 48A -0.325364 49A -0.323274 50A -0.312776 51A -0.302531 52A -0.295477 53A -0.287279 54A -0.279368 55A -0.276604 56A -0.275782 57A -0.274986 58A -0.264596 59A -0.253779 60A -0.238722 61A -0.236523 62A -0.227539 63A -0.209511 64A -0.209135 65A -0.199358 66A -0.195595 67A -0.175907 68A -0.162868 69A -0.154111 70A -0.132561 71A -0.115928 72A -0.091784 73A -0.036133 Beta Virtual: 74A 0.037180 75A 0.083909 76A 0.100930 77A 0.127655 78A 0.146358 79A 0.146372 80A 0.146896 81A 0.155493 82A 0.158549 83A 0.165962 84A 0.170181 85A 0.179324 86A 0.183604 87A 0.186174 88A 0.198482 89A 0.199162 90A 0.210277 91A 0.213953 92A 0.221390 93A 0.242713 94A 0.262919 95A 0.269265 96A 0.291256 97A 0.310175 98A 0.311723 99A 0.326088 100A 0.351447 101A 0.352644 102A 0.368351 103A 0.371171 104A 0.378543 105A 0.387218 106A 0.392160 107A 0.401699 108A 0.407116 109A 0.411028 110A 0.413752 111A 0.423264 112A 0.428845 113A 0.444288 114A 0.454789 115A 0.464979 116A 0.483568 117A 0.493489 118A 0.494341 119A 0.499154 120A 0.500749 121A 0.505134 122A 0.506400 123A 0.514750 124A 0.518238 125A 0.518239 126A 0.523387 127A 0.524671 128A 0.536992 129A 0.540085 130A 0.542537 131A 0.542673 132A 0.543305 133A 0.543963 134A 0.545177 135A 0.555964 136A 0.569729 137A 0.571900 138A 0.575900 139A 0.579593 140A 0.581924 141A 0.583226 142A 0.588205 143A 0.596629 144A 0.602473 145A 0.603989 146A 0.604653 147A 0.609290 148A 0.611075 149A 0.612342 150A 0.612478 151A 0.626653 152A 0.638569 153A 0.639526 154A 0.642027 155A 0.658555 156A 0.659048 157A 0.678087 158A 0.696216 159A 0.701260 160A 0.706558 161A 0.710911 162A 0.722494 163A 0.725866 164A 0.727880 165A 0.735517 166A 0.739752 167A 0.741306 168A 0.743091 169A 0.744494 170A 0.744667 171A 0.763943 172A 0.767986 173A 0.776977 174A 0.782450 175A 0.798445 176A 0.801394 177A 0.803530 178A 0.824862 179A 0.832187 180A 0.839934 181A 0.841774 182A 0.842892 183A 0.847303 184A 0.881488 185A 0.885398 186A 0.886897 187A 0.898797 188A 0.902953 189A 0.912830 190A 0.916698 191A 0.919061 192A 0.929799 193A 0.930450 194A 0.953617 195A 0.954185 196A 0.967123 197A 0.969706 198A 0.972362 199A 1.003043 200A 1.018409 201A 1.023040 202A 1.036248 203A 1.046656 204A 1.056279 205A 1.076859 206A 1.081551 207A 1.086841 208A 1.089616 209A 1.090732 210A 1.091098 211A 1.117442 212A 1.128404 213A 1.138787 214A 1.153058 215A 1.155710 216A 1.158554 217A 1.165074 218A 1.178955 219A 1.183698 220A 1.189527 221A 1.190531 222A 1.200617 223A 1.201434 224A 1.205020 225A 1.211854 226A 1.228041 227A 1.229380 228A 1.249094 229A 1.251113 230A 1.255575 231A 1.257463 232A 1.273362 233A 1.283397 234A 1.302660 235A 1.308852 236A 1.319731 237A 1.337329 238A 1.358954 239A 1.359183 240A 1.400319 241A 1.400491 242A 1.430897 243A 1.449299 244A 1.460218 245A 1.468510 246A 1.493459 247A 1.523974 248A 1.528759 249A 1.529709 250A 1.534094 251A 1.554373 252A 1.562391 253A 1.566373 254A 1.574164 255A 1.582234 256A 1.588563 257A 1.603748 258A 1.611594 259A 1.628190 260A 1.632732 261A 1.636028 262A 1.638676 263A 1.648657 264A 1.659697 265A 1.659703 266A 1.660713 267A 1.667221 268A 1.670574 269A 1.672727 270A 1.693185 271A 1.702450 272A 1.709915 273A 1.723385 274A 1.729379 275A 1.740201 276A 1.750010 277A 1.774842 278A 1.793536 279A 1.811277 280A 1.816186 281A 1.826857 282A 1.831636 283A 1.836880 284A 1.843434 285A 1.843768 286A 1.851524 287A 1.856255 288A 1.860980 289A 1.904274 290A 1.911471 291A 1.919592 292A 1.921482 293A 1.925058 294A 1.934706 295A 1.951105 296A 1.951205 297A 1.960473 298A 1.963099 299A 1.971255 300A 1.997478 301A 1.999016 302A 2.005724 303A 2.009771 304A 2.011810 305A 2.020506 306A 2.024836 307A 2.035477 308A 2.039996 309A 2.041532 310A 2.049879 311A 2.051182 312A 2.062802 313A 2.063764 314A 2.070707 315A 2.082197 316A 2.102077 317A 2.119532 318A 2.124944 319A 2.131552 320A 2.142114 321A 2.158635 322A 2.178497 323A 2.202851 324A 2.208784 325A 2.221612 326A 2.224608 327A 2.245446 328A 2.268349 329A 2.281634 330A 2.286269 331A 2.298594 332A 2.324401 333A 2.324472 334A 2.343708 335A 2.355058 336A 2.361207 337A 2.369126 338A 2.388874 339A 2.391677 340A 2.401038 341A 2.404992 342A 2.414813 343A 2.415473 344A 2.447310 345A 2.486552 346A 2.508932 347A 2.521469 348A 2.524683 349A 2.549994 350A 2.552935 351A 2.586691 352A 2.590722 353A 2.597211 354A 2.635917 355A 2.653757 356A 2.658667 357A 2.663366 358A 2.673121 359A 2.692283 360A 2.704724 361A 2.708895 362A 2.715488 363A 2.717861 364A 2.720261 365A 2.735321 366A 2.741376 367A 2.743559 368A 2.749074 369A 2.756593 370A 2.763895 371A 2.784141 372A 2.785230 373A 2.788855 374A 2.791029 375A 2.811143 376A 2.818898 377A 2.819500 378A 2.822477 379A 2.825204 380A 2.825833 381A 2.827023 382A 2.840113 383A 2.851341 384A 2.866560 385A 2.879588 386A 2.885858 387A 2.888323 388A 2.900027 389A 2.906662 390A 2.914787 391A 2.920005 392A 2.941403 393A 2.950004 394A 2.991135 395A 2.991912 396A 2.996583 397A 3.001343 398A 3.036315 399A 3.053290 400A 3.056371 401A 3.056884 402A 3.067496 403A 3.077202 404A 3.126573 405A 3.129543 406A 3.160282 407A 3.188344 408A 3.201508 409A 3.206854 410A 3.289214 411A 3.290680 412A 3.292498 413A 3.301660 414A 3.327126 415A 3.365398 416A 3.429219 417A 3.432688 418A 3.441174 419A 3.478665 420A 3.488315 421A 3.489217 422A 3.494057 423A 3.500867 424A 3.512359 425A 3.533752 426A 3.559334 427A 3.561638 428A 3.589816 429A 3.592401 430A 3.626270 431A 3.651546 432A 3.692181 433A 3.713588 434A 3.746821 435A 3.752228 436A 3.763225 437A 3.765799 438A 3.789028 439A 3.806478 440A 3.808120 441A 4.128937 442A 4.129496 443A 4.138004 444A 4.141515 445A 4.279379 446A 4.282874 447A 4.302852 448A 4.335473 449A 4.351977 450A 4.355540 451A 4.386133 452A 4.518076 453A 4.756422 454A 4.924329 455A 4.931779 456A 4.933937 457A 4.954726 458A 4.957210 459A 23.526522 460A 23.667373 461A 23.818785 462A 23.909949 463A 23.941654 464A 23.956924 465A 24.003081 466A 24.038645 467A 24.041483 468A 24.080353 469A 24.105226 470A 24.109258 471A 24.201040 472A 24.219966 473A 24.222454 474A 24.237849 475A 24.238483 476A 24.239369 477A 24.255440 478A 24.266519 479A 24.305451 480A 24.305793 Final Occupation by Irrep: A DOCC [ 73 ] SOCC [ 1 ] @DF-UKS Final Energy: -847.04154490991777 => Energetics <= Nuclear Repulsion Energy = 1489.7755609296475541 One-Electron Energy = -4120.3124693272166041 Two-Electron Energy = 1884.7511003632791926 DFT Exchange-Correlation Energy = -101.2557368756281164 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -847.0415449099182297 UHF NO Occupations: HONO-2 : 72 A 1.9981344 HONO-1 : 73 A 1.9975807 HONO-0 : 74 A 1.0000000 LUNO+0 : 75 A 0.0024193 LUNO+1 : 76 A 0.0018656 LUNO+2 : 77 A 0.0008401 LUNO+3 : 78 A 0.0005867 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: -0.0000 Z: -0.0000 Electronic Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: -0.0000 Total: 0.0000 Dipole Moment: [D] X: -0.0000 Y: 0.0000 Z: -0.0000 Total: 0.0000 *** tstop() called on mjolnir-pc at Thu Apr 28 16:01:25 2022 Module time: user time = 704.09 seconds = 11.73 minutes system time = 11.95 seconds = 0.20 minutes total time = 121 seconds = 2.02 minutes Total time: user time = 2876.86 seconds = 47.95 minutes system time = 52.05 seconds = 0.87 minutes total time = 503 seconds = 8.38 minutes *** tstart() called on mjolnir-pc *** at Thu Apr 28 16:01:25 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.341948579083 11.619554259107 0.000089994545 12.000000000000 C 1.337899795676 11.620030156283 -0.000192361468 12.000000000000 C -1.337899920981 -11.620030223994 0.000192228105 12.000000000000 C 1.341948377618 -11.619554416242 -0.000090104166 12.000000000000 C -2.643314836184 9.368530785947 0.000242802121 12.000000000000 C 2.640054287864 9.369464227828 -0.000303328946 12.000000000000 C -2.640054384214 -9.369464272332 0.000303216684 12.000000000000 C 2.643314823968 -9.368531044995 -0.000242882820 12.000000000000 C -2.647710663424 4.674832180869 0.000260598214 12.000000000000 C 2.646092076192 4.675763113498 -0.000279470407 12.000000000000 C -2.646092068205 -4.675762982640 0.000279541740 12.000000000000 C 2.647710751392 -4.674832122218 -0.000260598972 12.000000000000 C -2.651683304219 -0.000463957954 0.000269018653 12.000000000000 C 2.651683444962 0.000464084571 -0.000268800816 12.000000000000 C -1.369733232401 6.995645062818 0.000134008296 12.000000000000 C 1.367303820498 6.996125226892 -0.000160855577 12.000000000000 C -1.367303870274 -6.996125149784 0.000160837864 12.000000000000 C 1.369733291287 -6.995645088106 -0.000134025252 12.000000000000 C -1.379890480673 2.335044269364 0.000150036249 12.000000000000 C 1.379082912099 2.335522396389 -0.000155402769 12.000000000000 C -1.379082817151 -2.335522301320 0.000155531310 12.000000000000 C 1.379890578777 -2.335044151882 -0.000149949283 12.000000000000 H -2.356932906547 13.403270933535 0.000156514414 1.007825032230 H 2.352271287024 13.404096482482 -0.000317607743 1.007825032230 H -2.352271488278 -13.404096631854 0.000317447077 1.007825032230 H 2.356932545529 -13.403271148910 -0.000156748801 1.007825032230 H -4.697852017060 9.360637005894 0.000422433998 1.007825032230 H 4.694593121230 9.362330690328 -0.000495053265 1.007825032230 H -4.694593272130 -9.362330683870 0.000494945435 1.007825032230 H 4.697852076445 -9.360637497814 -0.000422561671 1.007825032230 H -4.703143409865 4.672687615159 0.000431291224 1.007825032230 H 4.701527326997 4.674396867544 -0.000465906270 1.007825032230 H -4.701527180996 -4.674396750810 0.000465952801 1.007825032230 H 4.703143822727 -4.672687650632 -0.000431255308 1.007825032230 H -4.706573211634 -0.000855744910 0.000447958207 1.007825032230 H 4.706573264590 0.000855893533 -0.000447806647 1.007825032230 Nuclear repulsion = 1489.775560929647554 ==> Basis Set <== Basis Set: 6-311G(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 6 Integrals threads: 6 Memory [MiB]: 14305 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.1.5 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740554 Total Blocks = 5433 Max Points = 256 Max Functions = 296 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.001022730928 -0.000461613886 0.000001149656 2 0.001023730027 -0.000458940297 -0.000000698796 3 -0.001023706275 0.000458959592 0.000000698512 4 0.001022684093 0.000461577832 -0.000001145958 5 0.000456236502 0.001165065103 0.000000629480 6 -0.000456041291 0.001164907733 -0.000000361853 7 0.000456042041 -0.001164967441 0.000000358785 8 -0.000456203451 -0.001165090768 -0.000000629560 9 -0.000022645409 0.001042991266 -0.000000097973 10 0.000022960333 0.001043372448 -0.000000030930 11 -0.000023057976 -0.001043361651 0.000000032566 12 0.000022616293 -0.001042994628 0.000000094701 13 -0.000400523654 0.000000156712 -0.000000340657 14 0.000400539220 -0.000000035570 0.000000348448 15 0.000302066091 -0.000809982920 0.000001793754 16 -0.000301444219 -0.000811113118 -0.000001573777 17 0.000301415522 0.000811151234 0.000001573849 18 -0.000302062875 0.000810004242 -0.000001791582 19 0.001151777571 -0.000322487535 0.000002920881 20 -0.001151919125 -0.000326729180 -0.000002836279 21 0.001151926048 0.000326702849 0.000002835426 22 -0.001151795721 0.000322497091 -0.000002925683 23 0.000198888086 0.000253191711 -0.000000325889 24 -0.000197747113 0.000253002241 -0.000000180963 25 0.000197729766 -0.000253039662 0.000000181560 26 -0.000198885286 -0.000253203083 0.000000323916 27 -0.000141181406 -0.000292731902 -0.000000683565 28 0.000140833339 -0.000290256623 0.000000562909 29 -0.000140860221 0.000290258756 -0.000000562437 30 0.000141225991 0.000292724023 0.000000683008 31 -0.000119851291 -0.000253084857 -0.000000858698 32 0.000120557772 -0.000249350424 0.000000645158 33 -0.000120518829 0.000249345213 -0.000000645937 34 0.000119961385 0.000253082654 0.000000859707 35 -0.000091999878 -0.000002158394 -0.000000722114 36 0.000091984893 0.000002151245 0.000000720334 *** tstop() called on mjolnir-pc at Thu Apr 28 16:02:02 2022 Module time: user time = 193.05 seconds = 3.22 minutes system time = 4.30 seconds = 0.07 minutes total time = 37 seconds = 0.62 minutes Total time: user time = 3069.92 seconds = 51.17 minutes system time = 56.35 seconds = 0.94 minutes total time = 540 seconds = 9.00 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -1.3419485791 11.6195542591 0.0000899945 C 1.3378997957 11.6200301563 -0.0001923615 C -1.3378999210 -11.6200302240 0.0001922281 C 1.3419483776 -11.6195544162 -0.0000901042 C -2.6433148362 9.3685307859 0.0002428021 C 2.6400542879 9.3694642278 -0.0003033289 C -2.6400543842 -9.3694642723 0.0003032167 C 2.6433148240 -9.3685310450 -0.0002428828 C -2.6477106634 4.6748321809 0.0002605982 C 2.6460920762 4.6757631135 -0.0002794704 C -2.6460920682 -4.6757629826 0.0002795417 C 2.6477107514 -4.6748321222 -0.0002605990 C -2.6516833042 -0.0004639580 0.0002690187 C 2.6516834450 0.0004640846 -0.0002688008 C -1.3697332324 6.9956450628 0.0001340083 C 1.3673038205 6.9961252269 -0.0001608556 C -1.3673038703 -6.9961251498 0.0001608379 C 1.3697332913 -6.9956450881 -0.0001340253 C -1.3798904807 2.3350442694 0.0001500362 C 1.3790829121 2.3355223964 -0.0001554028 C -1.3790828172 -2.3355223013 0.0001555313 C 1.3798905788 -2.3350441519 -0.0001499493 H -2.3569329065 13.4032709335 0.0001565144 H 2.3522712870 13.4040964825 -0.0003176077 H -2.3522714883 -13.4040966319 0.0003174471 H 2.3569325455 -13.4032711489 -0.0001567488 H -4.6978520171 9.3606370059 0.0004224340 H 4.6945931212 9.3623306903 -0.0004950533 H -4.6945932721 -9.3623306839 0.0004949454 H 4.6978520764 -9.3606374978 -0.0004225617 H -4.7031434099 4.6726876152 0.0004312912 H 4.7015273270 4.6743968675 -0.0004659063 H -4.7015271810 -4.6743967508 0.0004659528 H 4.7031438227 -4.6726876506 -0.0004312553 H -4.7065732116 -0.0008557449 0.0004479582 H 4.7065732646 0.0008558935 -0.0004478066 -0.0010227309 -0.0004616139 0.0000011497 0.0010237300 -0.0004589403 -0.0000006988 -0.0010237063 0.0004589596 0.0000006985 0.0010226841 0.0004615778 -0.0000011460 0.0004562365 0.0011650651 0.0000006295 -0.0004560413 0.0011649077 -0.0000003619 0.0004560420 -0.0011649674 0.0000003588 -0.0004562035 -0.0011650908 -0.0000006296 -0.0000226454 0.0010429913 -0.0000000980 0.0000229603 0.0010433724 -0.0000000309 -0.0000230580 -0.0010433617 0.0000000326 0.0000226163 -0.0010429946 0.0000000947 -0.0004005237 0.0000001567 -0.0000003407 0.0004005392 -0.0000000356 0.0000003484 0.0003020661 -0.0008099829 0.0000017938 -0.0003014442 -0.0008111131 -0.0000015738 0.0003014155 0.0008111512 0.0000015738 -0.0003020629 0.0008100042 -0.0000017916 0.0011517776 -0.0003224875 0.0000029209 -0.0011519191 -0.0003267292 -0.0000028363 0.0011519260 0.0003267028 0.0000028354 -0.0011517957 0.0003224971 -0.0000029257 0.0001988881 0.0002531917 -0.0000003259 -0.0001977471 0.0002530022 -0.0000001810 0.0001977298 -0.0002530397 0.0000001816 -0.0001988853 -0.0002532031 0.0000003239 -0.0001411814 -0.0002927319 -0.0000006836 0.0001408333 -0.0002902566 0.0000005629 -0.0001408602 0.0002902588 -0.0000005624 0.0001412260 0.0002927240 0.0000006830 -0.0001198513 -0.0002530849 -0.0000008587 0.0001205578 -0.0002493504 0.0000006452 -0.0001205188 0.0002493452 -0.0000006459 0.0001199614 0.0002530827 0.0000008597 -0.0000919999 -0.0000021584 -0.0000007221 0.0000919849 0.0000021512 0.0000007203 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 2.679848 1.418115 R(1,5) = 2.600127 1.375928 R(1,23) = 2.052276 1.086018 R(2,6) = 2.600126 1.375927 R(2,24) = 2.052277 1.086018 R(3,4) = 2.679848 1.418115 R(3,7) = 2.600126 1.375927 R(3,25) = 2.052277 1.086018 R(4,8) = 2.600127 1.375928 R(4,26) = 2.052276 1.086018 R(5,15) = 2.693065 1.425108 R(5,27) = 2.054552 1.087222 R(6,16) = 2.693071 1.425112 R(6,28) = 2.054551 1.087222 R(7,17) = 2.693071 1.425112 R(7,29) = 2.054551 1.087222 R(8,18) = 2.693065 1.425108 R(8,30) = 2.054552 1.087222 R(9,15) = 2.649415 1.402010 R(9,19) = 2.661198 1.408245 R(9,31) = 2.055434 1.087689 R(10,16) = 2.649411 1.402008 R(10,20) = 2.661210 1.408252 R(10,32) = 2.055436 1.087690 R(11,17) = 2.649411 1.402008 R(11,21) = 2.661210 1.408252 R(11,33) = 2.055436 1.087690 R(12,18) = 2.649415 1.402010 R(12,22) = 2.661198 1.408245 R(12,34) = 2.055434 1.087689 R(13,19) = 2.659334 1.407259 R(13,21) = 2.659325 1.407254 R(13,35) = 2.054890 1.087401 R(14,20) = 2.659325 1.407254 R(14,22) = 2.659334 1.407259 R(14,36) = 2.054890 1.087401 R(15,16) = 2.737037 1.448378 R(17,18) = 2.737037 1.448378 R(19,20) = 2.758973 1.459986 R(21,22) = 2.758973 1.459986 B(1,2,6) = 2.095147 120.043062 B(1,2,24) = 2.087965 119.631555 B(1,5,15) = 2.124823 121.743382 B(1,5,27) = 2.098816 120.253289 B(2,1,5) = 2.095151 120.043328 B(2,1,23) = 2.087953 119.630904 B(2,6,16) = 2.124824 121.743440 B(2,6,28) = 2.098796 120.252172 B(3,4,8) = 2.095151 120.043331 B(3,4,26) = 2.087953 119.630901 B(3,7,17) = 2.124824 121.743441 B(3,7,29) = 2.098796 120.252172 B(4,3,7) = 2.095147 120.043063 B(4,3,25) = 2.087965 119.631554 B(4,8,18) = 2.124823 121.743381 B(4,8,30) = 2.098816 120.253287 B(5,1,23) = 2.100081 120.325769 B(5,15,9) = 2.145651 122.936743 B(5,15,16) = 2.063213 118.213413 B(6,2,24) = 2.100074 120.325383 B(6,16,10) = 2.145652 122.936822 B(6,16,15) = 2.063213 118.213375 B(7,3,25) = 2.100074 120.325383 B(7,17,11) = 2.145652 122.936824 B(7,17,18) = 2.063213 118.213373 B(8,4,26) = 2.100081 120.325769 B(8,18,12) = 2.145651 122.936747 B(8,18,17) = 2.063213 118.213412 B(9,15,16) = 2.074321 118.849844 B(9,19,13) = 2.146380 122.978488 B(9,19,20) = 2.067190 118.441236 B(10,16,15) = 2.074320 118.849803 B(10,20,14) = 2.146381 122.978566 B(10,20,19) = 2.067187 118.441098 B(11,17,18) = 2.074320 118.849803 B(11,21,13) = 2.146381 122.978565 B(11,21,22) = 2.067187 118.441100 B(12,18,17) = 2.074321 118.849841 B(12,22,14) = 2.146380 122.978488 B(12,22,21) = 2.067190 118.441234 B(13,19,20) = 2.069616 118.580276 B(13,21,22) = 2.069617 118.580335 B(14,20,19) = 2.069617 118.580337 B(14,22,21) = 2.069616 118.580277 B(15,5,27) = 2.059547 118.003328 B(15,9,19) = 2.141677 122.709043 B(15,9,31) = 2.075189 118.899573 B(16,6,28) = 2.059565 118.004389 B(16,10,20) = 2.141676 122.708977 B(16,10,32) = 2.075161 118.897939 B(17,7,29) = 2.059565 118.004387 B(17,11,21) = 2.141676 122.708977 B(17,11,33) = 2.075160 118.897937 B(18,8,30) = 2.059547 118.003331 B(18,12,22) = 2.141677 122.709044 B(18,12,34) = 2.075189 118.899570 B(19,9,31) = 2.066319 118.391385 B(19,13,21) = 2.143952 122.839388 B(19,13,35) = 2.069634 118.581271 B(20,10,32) = 2.066349 118.393084 B(20,14,22) = 2.143952 122.839386 B(20,14,36) = 2.069600 118.579341 B(21,11,33) = 2.066349 118.393086 B(21,13,35) = 2.069600 118.579341 B(22,12,34) = 2.066320 118.391386 B(22,14,36) = 2.069634 118.581272 D(1,2,6,16) = 0.000000 0.000000 D(1,2,6,28) = 3.141593 180.000000 D(1,5,15,9) = 3.141593 180.000000 D(1,5,15,16) = -0.000000 -0.000000 D(2,1,5,15) = 0.000000 0.000000 D(2,1,5,27) = -3.141572 -179.998809 D(2,6,16,10) = 3.141593 180.000000 D(2,6,16,15) = -0.000000 -0.000000 D(3,4,8,18) = -0.000000 -0.000000 D(3,4,8,30) = 3.141572 179.998811 D(3,7,17,11) = 3.141593 180.000000 D(3,7,17,18) = 0.000000 0.000000 D(4,3,7,17) = -0.000000 -0.000000 D(4,3,7,29) = 3.141593 180.000000 D(4,8,18,12) = 3.141593 180.000000 D(4,8,18,17) = 0.000000 0.000000 D(5,1,2,6) = -0.000000 -0.000000 D(5,1,2,24) = 3.141593 180.000000 D(5,15,9,19) = 3.141593 180.000000 D(5,15,9,31) = 0.000000 0.000000 D(5,15,16,6) = 0.000000 0.000000 D(5,15,16,10) = 3.141593 180.000000 D(6,2,1,23) = 3.141593 180.000000 D(6,16,10,20) = 3.141593 180.000000 D(6,16,10,32) = 0.000000 0.000000 D(6,16,15,9) = 3.141593 180.000000 D(7,3,4,8) = 0.000000 0.000000 D(7,3,4,26) = 3.141593 180.000000 D(7,17,11,21) = 3.141593 180.000000 D(7,17,11,33) = -0.000000 -0.000000 D(7,17,18,8) = -0.000000 -0.000000 D(7,17,18,12) = 3.141593 180.000000 D(8,4,3,25) = 3.141593 180.000000 D(8,18,12,22) = 3.141593 180.000000 D(8,18,12,34) = -0.000000 -0.000000 D(8,18,17,11) = 3.141593 180.000000 D(9,15,5,27) = -0.000000 -0.000000 D(9,15,16,10) = -0.000000 -0.000000 D(9,19,13,21) = 3.141593 180.000000 D(9,19,13,35) = 0.000000 0.000000 D(9,19,20,10) = 0.000020 0.001126 D(9,19,20,14) = 3.141593 180.000000 D(10,16,6,28) = -0.000000 -0.000000 D(10,20,14,22) = 3.141593 180.000000 D(10,20,14,36) = 0.000000 0.000000 D(10,20,19,13) = 3.141593 180.000000 D(11,17,7,29) = 0.000000 0.000000 D(11,17,18,12) = 0.000000 0.000000 D(11,21,13,19) = 3.141593 180.000000 D(11,21,13,35) = -0.000000 -0.000000 D(11,21,22,12) = -0.000020 -0.001126 D(11,21,22,14) = 3.141593 180.000000 D(12,18,8,30) = 0.000000 0.000000 D(12,22,14,20) = 3.141593 180.000000 D(12,22,14,36) = -0.000000 -0.000000 D(12,22,21,13) = 3.141593 180.000000 D(13,19,9,15) = 3.141593 180.000000 D(13,19,9,31) = -0.000000 -0.000000 D(13,19,20,14) = -0.000021 -0.001210 D(13,21,11,17) = 3.141593 180.000000 D(13,21,11,33) = 0.000000 0.000000 D(13,21,22,14) = 0.000021 0.001212 D(14,20,10,16) = 3.141593 180.000000 D(14,20,10,32) = -0.000000 -0.000000 D(14,22,12,18) = 3.141593 180.000000 D(14,22,12,34) = 0.000000 0.000000 D(15,5,1,23) = 3.141593 180.000000 D(15,9,19,20) = -0.000020 -0.001142 D(15,16,6,28) = 3.141576 179.999065 D(15,16,10,20) = 0.000014 0.000812 D(15,16,10,32) = -3.141573 -179.998886 D(16,6,2,24) = 3.141593 180.000000 D(16,10,20,19) = -0.000018 -0.001003 D(16,15,5,27) = 3.141570 179.998680 D(16,15,9,19) = 0.000017 0.000952 D(16,15,9,31) = -3.141564 -179.998385 D(17,7,3,25) = 3.141593 180.000000 D(17,11,21,22) = 0.000018 0.001003 D(17,18,8,30) = -3.141570 -179.998681 D(17,18,12,22) = -0.000017 -0.000950 D(17,18,12,34) = 3.141564 179.998384 D(18,8,4,26) = 3.141593 180.000000 D(18,12,22,21) = 0.000020 0.001141 D(18,17,7,29) = -3.141576 -179.999065 D(18,17,11,21) = -0.000014 -0.000811 D(18,17,11,33) = 3.141573 179.998885 D(19,13,21,22) = -0.000022 -0.001263 D(19,20,10,32) = 3.141570 179.998697 D(19,20,14,22) = 0.000022 0.001268 D(19,20,14,36) = -3.141566 -179.998460 D(20,14,22,21) = -0.000022 -0.001269 D(20,19,9,31) = 3.141561 179.998198 D(20,19,13,21) = 0.000022 0.001262 D(20,19,13,35) = -3.141566 -179.998458 D(21,22,12,34) = -3.141561 -179.998195 D(21,22,14,36) = 3.141566 179.998460 D(22,21,11,33) = -3.141570 -179.998695 D(22,21,13,35) = 3.141566 179.998457 D(23,1,2,24) = 0.000000 0.000000 D(23,1,5,27) = 0.000000 0.000000 D(24,2,6,28) = 0.000000 0.000000 D(25,3,4,26) = -0.000000 -0.000000 D(25,3,7,29) = -0.000000 -0.000000 D(26,4,8,30) = -0.000000 -0.000000 Current energy : -847.0415449099 Energy change for the previous step: Projected : -0.0004280500 Actual : -0.0002639439 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 2 1 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.01531 Projected energy change by RFO approximation: -0.0000414141 Back-transformation to cartesian coordinates... Could not converge backtransformation. Using first guess instead. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 1.418115 -0.004099 -0.001212 1.416903 2 R(1,5) = 1.375928 0.002822 0.000831 1.376759 3 R(1,23) = 1.086018 -0.001003 -0.000178 1.085840 4 R(2,6) = 1.375927 0.002834 0.000832 1.376759 5 R(2,24) = 1.086018 -0.001007 -0.000179 1.085840 6 R(3,4) = 1.418115 -0.004099 -0.001212 1.416903 7 R(3,7) = 1.375927 0.002834 0.000832 1.376759 8 R(3,25) = 1.086018 -0.001007 -0.000179 1.085840 9 R(4,8) = 1.375928 0.002821 0.000831 1.376759 10 R(4,26) = 1.086018 -0.001003 -0.000178 1.085840 11 R(5,15) = 1.425108 -0.004874 -0.001296 1.423812 12 R(5,27) = 1.087222 -0.001172 -0.000205 1.087017 13 R(6,16) = 1.425112 -0.004896 -0.001300 1.423812 14 R(6,28) = 1.087222 -0.001169 -0.000205 1.087017 15 R(7,17) = 1.425112 -0.004897 -0.001300 1.423812 16 R(7,29) = 1.087222 -0.001169 -0.000205 1.087017 17 R(8,18) = 1.425108 -0.004875 -0.001296 1.423812 18 R(8,30) = 1.087222 -0.001173 -0.000205 1.087017 19 R(9,15) = 1.402010 0.001168 0.000652 1.402662 20 R(9,19) = 1.408245 -0.005368 -0.001195 1.407051 21 R(9,31) = 1.087689 -0.000990 -0.000172 1.087517 22 R(10,16) = 1.402008 0.001184 0.000654 1.402662 23 R(10,20) = 1.408252 -0.005406 -0.001200 1.407052 24 R(10,32) = 1.087690 -0.000995 -0.000173 1.087517 25 R(11,17) = 1.402008 0.001184 0.000654 1.402662 26 R(11,21) = 1.408252 -0.005406 -0.001200 1.407051 27 R(11,33) = 1.087690 -0.000994 -0.000173 1.087517 28 R(12,18) = 1.402010 0.001167 0.000652 1.402662 29 R(12,22) = 1.408245 -0.005368 -0.001195 1.407051 30 R(12,34) = 1.087689 -0.000991 -0.000172 1.087517 31 R(13,19) = 1.407259 -0.003322 -0.000412 1.406847 32 R(13,21) = 1.407254 -0.003294 -0.000408 1.406846 33 R(13,35) = 1.087401 -0.000758 -0.000125 1.087276 34 R(14,20) = 1.407254 -0.003294 -0.000408 1.406846 35 R(14,22) = 1.407259 -0.003323 -0.000412 1.406847 36 R(14,36) = 1.087401 -0.000758 -0.000125 1.087276 37 R(15,16) = 1.448378 0.002665 0.000476 1.448854 38 R(17,18) = 1.448378 0.002664 0.000476 1.448854 39 R(19,20) = 1.459986 0.006003 0.001446 1.461431 40 R(21,22) = 1.459986 0.006003 0.001446 1.461431 41 B(1,2,6) = 120.043062 0.000008 0.021402 120.064464 42 B(1,2,24) = 119.631555 0.000019 0.134550 119.766105 43 B(1,5,15) = 121.743382 -0.000016 -0.049988 121.693394 44 B(1,5,27) = 120.253289 -0.000015 -0.113296 120.139994 45 B(2,1,5) = 120.043328 0.000007 0.021236 120.064563 46 B(2,1,23) = 119.630904 0.000020 0.135110 119.766014 47 B(2,6,16) = 121.743440 -0.000016 -0.050113 121.693327 48 B(2,6,28) = 120.252172 -0.000015 -0.111621 120.140550 49 B(3,4,8) = 120.043331 0.000007 0.021233 120.064564 50 B(3,4,26) = 119.630901 0.000020 0.135113 119.766014 51 B(3,7,17) = 121.743441 -0.000016 -0.050116 121.693325 52 B(3,7,29) = 120.252172 -0.000015 -0.111620 120.140552 53 B(4,3,7) = 120.043063 0.000008 0.021402 120.064465 54 B(4,3,25) = 119.631554 0.000019 0.134553 119.766107 55 B(4,8,18) = 121.743381 -0.000016 -0.049988 121.693393 56 B(4,8,30) = 120.253287 -0.000015 -0.113291 120.139996 57 B(5,1,23) = 120.325769 -0.000027 -0.156346 120.169423 58 B(5,15,9) = 122.936743 -0.000007 -0.017609 122.919134 59 B(5,15,16) = 118.213413 0.000008 0.028610 118.242023 60 B(6,2,24) = 120.325383 -0.000027 -0.155952 120.169431 61 B(6,16,10) = 122.936822 -0.000007 -0.017599 122.919222 62 B(6,16,15) = 118.213375 0.000008 0.028853 118.242228 63 B(7,3,25) = 120.325383 -0.000027 -0.155955 120.169429 64 B(7,17,11) = 122.936824 -0.000007 -0.017599 122.919225 65 B(7,17,18) = 118.213373 0.000008 0.028855 118.242228 66 B(8,4,26) = 120.325769 -0.000027 -0.156346 120.169422 67 B(8,18,12) = 122.936747 -0.000007 -0.017613 122.919134 68 B(8,18,17) = 118.213412 0.000008 0.028614 118.242026 69 B(9,15,16) = 118.849844 -0.000001 -0.011001 118.838843 70 B(9,19,13) = 122.978488 -0.000001 0.016737 122.995225 71 B(9,19,20) = 118.441236 0.000005 0.007311 118.448547 72 B(10,16,15) = 118.849803 -0.000001 -0.011254 118.838549 73 B(10,20,14) = 122.978566 -0.000001 0.016708 122.995274 74 B(10,20,19) = 118.441098 0.000005 0.007710 118.448808 75 B(11,17,18) = 118.849803 -0.000001 -0.011256 118.838547 76 B(11,21,13) = 122.978565 -0.000001 0.016710 122.995275 77 B(11,21,22) = 118.441100 0.000005 0.007706 118.448806 78 B(12,18,17) = 118.849841 -0.000001 -0.011001 118.838840 79 B(12,22,14) = 122.978488 -0.000001 0.016733 122.995221 80 B(12,22,21) = 118.441234 0.000005 0.007310 118.448545 81 B(13,19,20) = 118.580276 -0.000003 -0.024048 118.556228 82 B(13,21,22) = 118.580335 -0.000003 -0.024416 118.555919 83 B(14,20,19) = 118.580337 -0.000003 -0.024419 118.555918 84 B(14,22,21) = 118.580277 -0.000003 -0.024043 118.556234 85 B(15,5,27) = 118.003328 0.000031 0.163284 118.166612 86 B(15,9,19) = 122.709043 -0.000004 0.003591 122.712634 87 B(15,9,31) = 118.899573 -0.000018 -0.122965 118.776607 88 B(16,6,28) = 118.004389 0.000031 0.161734 118.166123 89 B(16,10,20) = 122.708977 -0.000004 0.003642 122.712619 90 B(16,10,32) = 118.897939 -0.000018 -0.120542 118.777397 91 B(17,7,29) = 118.004387 0.000031 0.161737 118.166124 92 B(17,11,21) = 122.708977 -0.000004 0.003645 122.712622 93 B(17,11,33) = 118.897937 -0.000018 -0.120541 118.777396 94 B(18,8,30) = 118.003331 0.000031 0.163279 118.166610 95 B(18,12,22) = 122.709044 -0.000004 0.003596 122.712640 96 B(18,12,34) = 118.899570 -0.000018 -0.122968 118.776602 97 B(19,9,31) = 118.391385 0.000022 0.119374 118.510758 98 B(19,13,21) = 122.839388 0.000007 0.048463 122.887851 99 B(19,13,35) = 118.581271 -0.000004 -0.025604 118.555667 100 B(20,10,32) = 118.393084 0.000021 0.116900 118.509984 101 B(20,14,22) = 122.839386 0.000007 0.048463 122.887849 102 B(20,14,36) = 118.579341 -0.000003 -0.022862 118.556479 103 B(21,11,33) = 118.393086 0.000021 0.116896 118.509982 104 B(21,13,35) = 118.579341 -0.000003 -0.022859 118.556481 105 B(22,12,34) = 118.391386 0.000022 0.119372 118.510758 106 B(22,14,36) = 118.581272 -0.000004 -0.025600 118.555672 107 D(1,2,6,16) = 0.000000 -0.000000 0.000000 0.000000 108 D(1,2,6,28) = 180.000000 -0.000000 0.000000 180.000000 109 D(1,5,15,9) = 180.000000 -0.000000 0.000000 180.000000 110 D(1,5,15,16) = 0.000000 0.000000 0.000000 0.000000 111 D(2,1,5,15) = 0.000000 -0.000000 0.000000 0.000000 112 D(2,1,5,27) = -179.998809 -0.000000 -0.001191 -180.000000 113 D(2,6,16,10) = 180.000000 0.000000 0.000000 180.000000 114 D(2,6,16,15) = 0.000000 0.000000 0.000000 0.000000 115 D(3,4,8,18) = 0.000000 0.000000 0.000000 0.000000 116 D(3,4,8,30) = 179.998811 0.000000 0.001189 180.000000 117 D(3,7,17,11) = 180.000000 -0.000000 0.000000 180.000000 118 D(3,7,17,18) = 0.000000 -0.000000 0.000000 0.000000 119 D(4,3,7,17) = 0.000000 0.000000 0.000000 0.000000 120 D(4,3,7,29) = 180.000000 0.000000 0.000000 180.000000 121 D(4,8,18,12) = 180.000000 0.000000 0.000000 180.000000 122 D(4,8,18,17) = 0.000000 -0.000000 0.000000 0.000000 123 D(5,1,2,6) = 0.000000 0.000000 0.000000 0.000000 124 D(5,1,2,24) = 180.000000 0.000000 0.000000 180.000000 125 D(5,15,9,19) = 180.000000 -0.000000 0.000000 180.000000 126 D(5,15,9,31) = 0.000000 -0.000000 0.000000 0.000000 127 D(5,15,16,6) = 0.000000 -0.000000 0.000000 0.000000 128 D(5,15,16,10) = 180.000000 -0.000000 0.000000 180.000000 129 D(6,2,1,23) = 180.000000 -0.000000 0.000000 180.000000 130 D(6,16,10,20) = 180.000000 -0.000000 0.000000 180.000000 131 D(6,16,10,32) = 0.000000 -0.000000 0.000000 0.000000 132 D(6,16,15,9) = 180.000000 0.000000 0.000000 180.000000 133 D(7,3,4,8) = 0.000000 -0.000000 0.000000 0.000000 134 D(7,3,4,26) = 180.000000 0.000000 0.000000 180.000000 135 D(7,17,11,21) = 180.000000 0.000000 0.000000 180.000000 136 D(7,17,11,33) = 0.000000 0.000000 0.000000 0.000000 137 D(7,17,18,8) = 0.000000 0.000000 0.000000 0.000000 138 D(7,17,18,12) = 180.000000 -0.000000 0.000000 180.000000 139 D(8,4,3,25) = 180.000000 -0.000000 0.000000 180.000000 140 D(8,18,12,22) = 180.000000 0.000000 0.000000 180.000000 141 D(8,18,12,34) = 0.000000 0.000000 0.000000 0.000000 142 D(8,18,17,11) = 180.000000 0.000000 0.000000 180.000000 143 D(9,15,5,27) = 0.000000 0.000000 0.000000 0.000000 144 D(9,15,16,10) = 0.000000 0.000000 0.000000 0.000000 145 D(9,19,13,21) = 180.000000 0.000000 0.000000 180.000000 146 D(9,19,13,35) = 0.000000 -0.000000 0.000000 0.000000 147 D(9,19,20,10) = 0.001126 -0.000000 -0.001126 0.000000 148 D(9,19,20,14) = 180.000000 -0.000000 0.000000 180.000000 149 D(10,16,6,28) = 0.000000 0.000000 0.000000 0.000000 150 D(10,20,14,22) = 180.000000 -0.000000 0.000000 180.000000 151 D(10,20,14,36) = 0.000000 -0.000000 0.000000 0.000000 152 D(10,20,19,13) = 180.000000 0.000000 0.000000 180.000000 153 D(11,17,7,29) = 0.000000 -0.000000 0.000000 0.000000 154 D(11,17,18,12) = 0.000000 -0.000000 0.000000 0.000000 155 D(11,21,13,19) = 180.000000 0.000000 0.000000 180.000000 156 D(11,21,13,35) = 0.000000 0.000000 0.000000 0.000000 157 D(11,21,22,12) = -0.001126 0.000000 0.001126 0.000000 158 D(11,21,22,14) = 180.000000 -0.000000 0.000000 180.000000 159 D(12,18,8,30) = 0.000000 -0.000000 0.000000 0.000000 160 D(12,22,14,20) = 180.000000 -0.000000 0.000000 180.000000 161 D(12,22,14,36) = 0.000000 0.000000 0.000000 0.000000 162 D(12,22,21,13) = 180.000000 0.000000 0.000000 180.000000 163 D(13,19,9,15) = 180.000000 -0.000000 0.000000 180.000000 164 D(13,19,9,31) = 0.000000 0.000000 0.000000 0.000000 165 D(13,19,20,14) = -0.001210 0.000000 0.001210 0.000000 166 D(13,21,11,17) = 180.000000 0.000000 0.000000 180.000000 167 D(13,21,11,33) = 0.000000 -0.000000 0.000000 0.000000 168 D(13,21,22,14) = 0.001212 -0.000000 -0.001212 0.000000 169 D(14,20,10,16) = 180.000000 -0.000000 0.000000 180.000000 170 D(14,20,10,32) = 0.000000 0.000000 0.000000 0.000000 171 D(14,22,12,18) = 180.000000 0.000000 0.000000 180.000000 172 D(14,22,12,34) = 0.000000 -0.000000 0.000000 0.000000 173 D(15,5,1,23) = 180.000000 0.000000 0.000000 180.000000 174 D(15,9,19,20) = -0.001142 0.000000 0.001142 0.000000 175 D(15,16,6,28) = 179.999065 0.000000 0.000935 180.000000 176 D(15,16,10,20) = 0.000812 -0.000000 -0.000812 0.000000 177 D(15,16,10,32) = -179.998886 -0.000000 -0.001114 -180.000000 178 D(16,6,2,24) = 180.000000 -0.000000 0.000000 180.000000 179 D(16,10,20,19) = -0.001003 0.000000 0.001003 0.000000 180 D(16,15,5,27) = 179.998680 0.000000 0.001320 180.000000 181 D(16,15,9,19) = 0.000952 -0.000000 -0.000952 0.000000 182 D(16,15,9,31) = -179.998385 -0.000000 -0.001615 -180.000000 183 D(17,7,3,25) = 180.000000 0.000000 0.000000 180.000000 184 D(17,11,21,22) = 0.001003 -0.000000 -0.001003 0.000000 185 D(17,18,8,30) = -179.998681 -0.000000 -0.001319 -180.000000 186 D(17,18,12,22) = -0.000950 0.000000 0.000950 0.000000 187 D(17,18,12,34) = 179.998384 0.000000 0.001616 180.000000 188 D(18,8,4,26) = 180.000000 -0.000000 0.000000 180.000000 189 D(18,12,22,21) = 0.001141 -0.000000 -0.001141 0.000000 190 D(18,17,7,29) = -179.999065 -0.000000 -0.000935 -180.000000 191 D(18,17,11,21) = -0.000811 0.000000 0.000811 0.000000 192 D(18,17,11,33) = 179.998885 0.000000 0.001115 180.000000 193 D(19,13,21,22) = -0.001263 0.000000 0.001263 0.000000 194 D(19,20,10,32) = 179.998697 0.000000 0.001303 180.000000 195 D(19,20,14,22) = 0.001268 -0.000000 -0.001268 0.000000 196 D(19,20,14,36) = -179.998460 -0.000000 -0.001540 -180.000000 197 D(20,14,22,21) = -0.001269 0.000000 0.001269 0.000000 198 D(20,19,9,31) = 179.998198 0.000000 0.001802 180.000000 199 D(20,19,13,21) = 0.001262 -0.000000 -0.001262 0.000000 200 D(20,19,13,35) = -179.998458 -0.000000 -0.001542 -180.000000 201 D(21,22,12,34) = -179.998195 -0.000000 -0.001805 -180.000000 202 D(21,22,14,36) = 179.998460 0.000000 0.001540 180.000000 203 D(22,21,11,33) = -179.998695 -0.000000 -0.001305 -180.000000 204 D(22,21,13,35) = 179.998457 0.000000 0.001543 180.000000 205 D(23,1,2,24) = 0.000000 -0.000000 0.000000 0.000000 206 D(23,1,5,27) = 0.000000 -0.000000 0.000000 0.000000 207 D(24,2,6,28) = 0.000000 -0.000000 0.000000 0.000000 208 D(25,3,4,26) = 0.000000 0.000000 0.000000 0.000000 209 D(25,3,7,29) = 0.000000 0.000000 0.000000 0.000000 210 D(26,4,8,30) = 0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 3 -847.04154491 -2.64e-04 7.29e-04 2.04e-04 o 2.85e-03 1.06e-03 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -0.7095258622 6.1472728810 0.0000432787 C 0.7073767022 6.1475233372 -0.0000949853 C -0.7073765221 -6.1475233085 0.0000950155 C 0.7095259836 -6.1472727561 -0.0000432667 C -1.3990377449 4.9556193247 0.0001143721 C 1.3973080309 4.9561119300 -0.0001621465 C -1.3973079462 -4.9561119666 0.0001621870 C 1.3990377461 -4.9556192334 -0.0001143775 C -1.4014250120 2.4725984277 0.0001237082 C 1.4005641655 2.4730910594 -0.0001507008 C -1.4005641413 -2.4730911555 0.0001506754 C 1.4014247965 -2.4725984177 -0.0001237307 C -1.4032146127 -0.0002465718 0.0001364739 C 1.4032145253 0.0002463739 -0.0001365392 C -0.7250719337 3.7014218883 0.0000489563 C 0.7237821130 3.7016784748 -0.0000909395 C -0.7237821072 -3.7016785285 0.0000909380 C 0.7250718534 -3.7014218849 -0.0000489738 C -0.7309305522 1.2355741302 0.0000605709 C 0.7305008940 1.2358323411 -0.0000764195 C -0.7305009675 -1.2358324446 0.0000763595 C 0.7309303992 -1.2355742037 -0.0000606172 H -1.2487678357 7.0897522624 0.0000988384 H 1.2462866485 7.0901919088 -0.0001500277 H -1.2462864310 -7.0901918952 0.0001500333 H 1.2487680076 -7.0897520639 -0.0000988043 H -2.4860537621 4.9539961182 0.0002294753 H 2.4843241697 4.9548605572 -0.0002687626 H -2.4843240640 -4.9548606577 0.0002688018 H 2.4860537161 -4.9539959016 -0.0002294703 H -2.4889416657 2.4735871063 0.0002332218 H 2.4880803044 2.4744443710 -0.0002560663 H -2.4880802532 -2.4744444974 0.0002560441 H 2.4889414529 -2.4735871087 -0.0002332380 H -2.4904902292 -0.0004280294 0.0002428266 H 2.4904901135 0.0004278323 -0.0002429028 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -1, multiplicity = 2: C -1.340809549342 11.616662233908 0.000081798233 C 1.336748254368 11.617135527554 -0.000179482762 C -1.336747885058 -11.617135423903 0.000179566621 C 1.340809807576 -11.616661948411 -0.000081748858 C -2.643798172934 9.364763367123 0.000216145340 C 2.640529516200 9.365694256387 -0.000306399022 C -2.640529327095 -9.365694276030 0.000306502300 C 2.643798204258 -9.364763145355 -0.000216128765 C -2.648309453883 4.672533889728 0.000233788016 C 2.646682718791 4.673464828584 -0.000284769936 C -2.646682644152 -4.673464960845 0.000284748520 C 2.648309075796 -4.672533821315 -0.000233803722 C -2.651691309135 -0.000465928578 0.000257911581 C 2.651691172980 0.000465603929 -0.000258008386 C -1.370187366859 6.994673695893 0.000092527336 C 1.367749988015 6.995158573989 -0.000171837289 C -1.367749947940 -6.995158626234 0.000171861199 C 1.370187244107 -6.994673640009 -0.000092533708 C -1.381258551309 2.334896747651 0.000114475698 C 1.380446643933 2.335384695477 -0.000144398552 C -1.380446753833 -2.335384841739 0.000144311875 C 1.381258291218 -2.334896837182 -0.000114536535 H -2.359829198497 13.397690150584 0.000186790873 H 2.355140463200 13.398520961885 -0.000283497977 H -2.355140023321 -13.398520886756 0.000283535217 H 2.359829552276 -13.397689726145 -0.000186699632 H -4.697960747469 9.361695951465 0.000433658875 H 4.694692320569 9.363329504414 -0.000507874413 H -4.694692091743 -9.363329644977 0.000507975125 H 4.697960689569 -9.361695492761 -0.000433622740 H -4.703418094457 4.674402221436 0.000440738614 H 4.701790386424 4.676022216864 -0.000483881823 H -4.701790260607 -4.676022406352 0.000483866629 H 4.703417721320 -4.674402176676 -0.000440742568 H -4.706344455402 -0.000808833711 0.000458889065 H 4.706344265608 0.000808510519 -0.000459006455 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on mjolnir-pc *** at Thu Apr 28 16:02:02 2022 => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/zander/anaconda3/envs/optking/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/zander/anaconda3/envs/optking/share/psi4/basis/6-311g_d_p_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 6 Threads, 19073 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.340809549342 11.616662233908 0.000081798233 12.000000000000 C 1.336748254368 11.617135527554 -0.000179482762 12.000000000000 C -1.336747885058 -11.617135423903 0.000179566621 12.000000000000 C 1.340809807576 -11.616661948411 -0.000081748858 12.000000000000 C -2.643798172934 9.364763367123 0.000216145340 12.000000000000 C 2.640529516200 9.365694256387 -0.000306399022 12.000000000000 C -2.640529327095 -9.365694276030 0.000306502300 12.000000000000 C 2.643798204258 -9.364763145355 -0.000216128765 12.000000000000 C -2.648309453883 4.672533889728 0.000233788016 12.000000000000 C 2.646682718791 4.673464828584 -0.000284769936 12.000000000000 C -2.646682644152 -4.673464960845 0.000284748520 12.000000000000 C 2.648309075796 -4.672533821315 -0.000233803722 12.000000000000 C -2.651691309135 -0.000465928578 0.000257911581 12.000000000000 C 2.651691172980 0.000465603929 -0.000258008386 12.000000000000 C -1.370187366859 6.994673695893 0.000092527336 12.000000000000 C 1.367749988015 6.995158573989 -0.000171837289 12.000000000000 C -1.367749947940 -6.995158626234 0.000171861199 12.000000000000 C 1.370187244107 -6.994673640009 -0.000092533708 12.000000000000 C -1.381258551309 2.334896747651 0.000114475698 12.000000000000 C 1.380446643933 2.335384695477 -0.000144398552 12.000000000000 C -1.380446753833 -2.335384841739 0.000144311875 12.000000000000 C 1.381258291218 -2.334896837182 -0.000114536535 12.000000000000 H -2.359829198497 13.397690150584 0.000186790873 1.007825032230 H 2.355140463200 13.398520961885 -0.000283497977 1.007825032230 H -2.355140023321 -13.398520886756 0.000283535217 1.007825032230 H 2.359829552276 -13.397689726145 -0.000186699632 1.007825032230 H -4.697960747469 9.361695951465 0.000433658875 1.007825032230 H 4.694692320569 9.363329504414 -0.000507874413 1.007825032230 H -4.694692091743 -9.363329644977 0.000507975125 1.007825032230 H 4.697960689569 -9.361695492761 -0.000433622740 1.007825032230 H -4.703418094457 4.674402221436 0.000440738614 1.007825032230 H 4.701790386424 4.676022216864 -0.000483881823 1.007825032230 H -4.701790260607 -4.676022406352 0.000483866629 1.007825032230 H 4.703417721320 -4.674402176676 -0.000440742568 1.007825032230 H -4.706344455402 -0.000808833711 0.000458889065 1.007825032230 H 4.706344265608 0.000808510519 -0.000459006455 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04450 B = 0.00388 C = 0.00357 [cm^-1] Rotational constants: A = 1333.96712 B = 116.35003 C = 107.01598 [MHz] Nuclear repulsion = 1489.992056514160140 Charge = -1 Multiplicity = 2 Electrons = 147 Nalpha = 74 Nbeta = 73 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-311G(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.1.5 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740542 Total Blocks = 5459 Max Points = 256 Max Functions = 296 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (6-311G(D,P) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-22 entry C line 125 file /home/zander/anaconda3/envs/optking/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-36 entry H line 51 file /home/zander/anaconda3/envs/optking/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/zander/anaconda3/envs/optking/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/zander/anaconda3/envs/optking/share/psi4/basis/6-311g_d_p_.gbs Reading orbitals from file /tmp/output.H2O6.34046.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 2.436 GiB; user supplied 9.821 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 6 Memory [MiB]: 10056 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.6997 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 4.149 [GiB]. Minimum eigenvalue in the overlap matrix is 4.3365953297E-05. Reciprocal condition number of the overlap matrix is 6.3761055365E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 480 480 74 73 73 1 ------------------------------------------------------- Total 480 480 74 73 73 1 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -847.04309628977990 -8.47043e+02 2.63111e-05 @DF-UKS iter 1: -847.04156667721600 1.52961e-03 2.12046e-06 DIIS @DF-UKS iter 2: -847.04156616750788 5.09708e-07 2.97511e-06 DIIS @DF-UKS iter 3: -847.04156739624068 -1.22873e-06 1.14673e-06 DIIS @DF-UKS iter 4: -847.04156757289275 -1.76652e-07 1.58262e-07 DIIS @DF-UKS iter 5: -847.04156757553483 -2.64208e-09 1.30463e-07 DIIS @DF-UKS iter 6: -847.04156757767851 -2.14368e-09 4.53582e-08 DIIS @DF-UKS iter 7: -847.04156757797546 -2.96950e-10 1.85499e-08 DIIS @DF-UKS iter 8: -847.04156757803412 -5.86624e-11 7.98327e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Nalpha = 74.0000790764 ; deviation = 7.908e-05 Nbeta = 73.0000583827 ; deviation = 5.838e-05 Ntotal = 147.0001374591 ; deviation = 1.375e-04 @Spin Contamination Metric: 1.397102037E-02 @S^2 Expected: 7.500000000E-01 @S^2 Observed: 7.639710204E-01 @S Expected: 5.000000000E-01 @S Observed: 5.000000000E-01 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -10.056249 2A -10.056247 3A -10.055886 4A -10.055886 5A -10.055482 6A -10.055482 7A -10.055055 8A -10.055055 9A -10.053966 10A -10.053966 11A -10.053943 12A -10.053943 13A -10.053790 14A -10.053777 15A -10.053447 16A -10.053444 17A -10.038806 18A -10.038805 19A -10.038796 20A -10.038794 21A -10.032510 22A -10.032500 23A -0.756805 24A -0.747733 25A -0.724667 26A -0.693942 27A -0.661432 28A -0.654418 29A -0.651296 30A -0.628577 31A -0.613648 32A -0.598094 33A -0.557476 34A -0.547213 35A -0.498256 36A -0.494936 37A -0.478710 38A -0.469663 39A -0.463303 40A -0.451577 41A -0.398773 42A -0.396853 43A -0.396010 44A -0.366603 45A -0.358962 46A -0.345929 47A -0.328031 48A -0.326640 49A -0.323746 50A -0.313450 51A -0.303343 52A -0.296323 53A -0.288565 54A -0.281535 55A -0.281154 56A -0.277079 57A -0.275915 58A -0.269106 59A -0.254520 60A -0.241531 61A -0.239540 62A -0.228182 63A -0.210968 64A -0.209661 65A -0.204854 66A -0.195909 67A -0.185134 68A -0.169743 69A -0.160578 70A -0.140586 71A -0.117830 72A -0.101246 73A -0.052536 74A -0.006740 Alpha Virtual: 75A 0.071208 76A 0.102198 77A 0.117613 78A 0.139010 79A 0.146206 80A 0.146221 81A 0.146815 82A 0.158042 83A 0.161374 84A 0.165595 85A 0.178679 86A 0.183149 87A 0.185674 88A 0.198064 89A 0.198737 90A 0.206153 91A 0.213599 92A 0.220816 93A 0.242401 94A 0.261437 95A 0.265073 96A 0.290360 97A 0.306780 98A 0.311891 99A 0.323914 100A 0.351379 101A 0.351448 102A 0.368508 103A 0.370734 104A 0.379148 105A 0.385809 106A 0.391173 107A 0.401557 108A 0.407280 109A 0.411003 110A 0.413332 111A 0.420907 112A 0.426683 113A 0.443179 114A 0.452196 115A 0.464290 116A 0.483232 117A 0.489498 118A 0.492654 119A 0.496587 120A 0.497680 121A 0.500819 122A 0.504744 123A 0.512540 124A 0.514753 125A 0.516476 126A 0.519676 127A 0.523600 128A 0.528108 129A 0.538360 130A 0.538660 131A 0.538669 132A 0.540611 133A 0.543295 134A 0.543428 135A 0.555240 136A 0.566993 137A 0.568773 138A 0.571748 139A 0.578087 140A 0.580217 141A 0.582638 142A 0.587531 143A 0.595685 144A 0.600204 145A 0.601819 146A 0.603543 147A 0.605348 148A 0.608166 149A 0.610186 150A 0.610969 151A 0.627248 152A 0.636038 153A 0.637962 154A 0.641099 155A 0.653863 156A 0.655860 157A 0.676174 158A 0.696087 159A 0.699626 160A 0.705409 161A 0.710312 162A 0.721349 163A 0.722794 164A 0.725213 165A 0.731635 166A 0.738960 167A 0.740943 168A 0.742346 169A 0.743916 170A 0.743925 171A 0.763386 172A 0.766864 173A 0.776982 174A 0.781189 175A 0.797807 176A 0.799663 177A 0.800911 178A 0.824090 179A 0.831601 180A 0.838965 181A 0.840406 182A 0.842253 183A 0.846383 184A 0.880557 185A 0.883450 186A 0.886144 187A 0.895826 188A 0.902656 189A 0.911656 190A 0.916170 191A 0.917801 192A 0.928689 193A 0.929181 194A 0.952372 195A 0.953532 196A 0.966015 197A 0.969135 198A 0.970845 199A 1.001941 200A 1.017420 201A 1.022059 202A 1.035151 203A 1.046643 204A 1.053633 205A 1.073225 206A 1.079277 207A 1.084331 208A 1.089159 209A 1.089844 210A 1.090095 211A 1.115635 212A 1.127378 213A 1.136954 214A 1.151525 215A 1.152843 216A 1.157185 217A 1.163799 218A 1.176680 219A 1.180623 220A 1.185310 221A 1.187288 222A 1.200044 223A 1.200650 224A 1.200864 225A 1.209458 226A 1.224689 227A 1.227193 228A 1.246867 229A 1.250188 230A 1.252946 231A 1.257502 232A 1.269473 233A 1.281454 234A 1.302480 235A 1.307529 236A 1.319379 237A 1.335798 238A 1.357780 239A 1.358175 240A 1.398823 241A 1.398913 242A 1.429562 243A 1.447912 244A 1.458441 245A 1.466727 246A 1.492766 247A 1.522794 248A 1.528253 249A 1.528806 250A 1.533196 251A 1.553572 252A 1.559522 253A 1.561800 254A 1.573427 255A 1.581826 256A 1.587523 257A 1.600527 258A 1.609959 259A 1.624714 260A 1.628708 261A 1.635814 262A 1.636377 263A 1.646772 264A 1.657186 265A 1.658592 266A 1.658629 267A 1.666320 268A 1.667625 269A 1.669308 270A 1.691278 271A 1.701185 272A 1.708754 273A 1.722689 274A 1.728092 275A 1.740882 276A 1.749827 277A 1.772459 278A 1.793731 279A 1.809872 280A 1.816674 281A 1.824566 282A 1.830287 283A 1.835736 284A 1.842660 285A 1.843011 286A 1.848470 287A 1.855140 288A 1.859208 289A 1.902889 290A 1.911119 291A 1.917218 292A 1.918432 293A 1.925013 294A 1.935549 295A 1.946528 296A 1.946564 297A 1.958741 298A 1.961156 299A 1.970204 300A 1.996048 301A 1.996437 302A 2.005470 303A 2.005695 304A 2.010758 305A 2.013614 306A 2.025003 307A 2.035570 308A 2.039234 309A 2.040122 310A 2.048072 311A 2.048910 312A 2.061186 313A 2.062959 314A 2.069418 315A 2.077323 316A 2.099251 317A 2.119572 318A 2.122920 319A 2.131320 320A 2.141636 321A 2.154989 322A 2.178304 323A 2.202892 324A 2.208440 325A 2.221143 326A 2.222200 327A 2.243125 328A 2.264766 329A 2.281745 330A 2.282058 331A 2.295575 332A 2.324511 333A 2.324579 334A 2.342368 335A 2.354700 336A 2.361579 337A 2.365318 338A 2.387987 339A 2.390110 340A 2.399262 341A 2.405124 342A 2.413260 343A 2.415534 344A 2.446714 345A 2.484499 346A 2.508213 347A 2.519306 348A 2.524276 349A 2.549648 350A 2.553040 351A 2.583502 352A 2.587550 353A 2.593874 354A 2.634713 355A 2.650831 356A 2.657763 357A 2.660577 358A 2.672723 359A 2.688962 360A 2.704475 361A 2.708383 362A 2.715396 363A 2.717130 364A 2.720017 365A 2.735104 366A 2.739587 367A 2.740875 368A 2.749282 369A 2.756109 370A 2.763666 371A 2.783661 372A 2.784592 373A 2.788572 374A 2.790718 375A 2.810737 376A 2.813421 377A 2.813944 378A 2.820654 379A 2.821861 380A 2.823833 381A 2.826114 382A 2.831495 383A 2.852448 384A 2.867816 385A 2.875437 386A 2.885065 387A 2.888560 388A 2.898246 389A 2.904951 390A 2.914413 391A 2.919116 392A 2.937802 393A 2.944988 394A 2.985596 395A 2.991135 396A 2.996332 397A 2.998820 398A 3.035479 399A 3.049775 400A 3.051453 401A 3.056910 402A 3.066993 403A 3.077178 404A 3.123052 405A 3.126342 406A 3.157842 407A 3.186391 408A 3.200418 409A 3.205157 410A 3.289481 411A 3.290550 412A 3.292286 413A 3.302395 414A 3.326967 415A 3.365730 416A 3.429875 417A 3.433444 418A 3.442188 419A 3.478196 420A 3.488326 421A 3.489118 422A 3.494118 423A 3.500734 424A 3.511705 425A 3.532530 426A 3.558340 427A 3.560993 428A 3.589010 429A 3.591569 430A 3.626667 431A 3.651061 432A 3.692434 433A 3.712845 434A 3.745103 435A 3.752296 436A 3.761035 437A 3.765474 438A 3.787288 439A 3.803903 440A 3.805566 441A 4.128369 442A 4.128907 443A 4.137172 444A 4.140625 445A 4.279292 446A 4.282617 447A 4.300176 448A 4.334716 449A 4.350240 450A 4.352498 451A 4.384497 452A 4.516584 453A 4.754674 454A 4.923201 455A 4.931351 456A 4.932501 457A 4.952872 458A 4.955130 459A 23.526301 460A 23.667172 461A 23.819116 462A 23.906824 463A 23.943125 464A 23.955669 465A 24.003191 466A 24.039684 467A 24.043991 468A 24.082786 469A 24.106452 470A 24.111461 471A 24.198801 472A 24.219759 473A 24.223290 474A 24.235763 475A 24.235792 476A 24.236699 477A 24.254738 478A 24.266500 479A 24.304463 480A 24.304790 Beta Occupied: 1A -10.056430 2A -10.056429 3A -10.056066 4A -10.056066 5A -10.055087 6A -10.055086 7A -10.054655 8A -10.054655 9A -10.054524 10A -10.054510 11A -10.054179 12A -10.054176 13A -10.053236 14A -10.053236 15A -10.053227 16A -10.053227 17A -10.036681 18A -10.036680 19A -10.036670 20A -10.036668 21A -10.029715 22A -10.029704 23A -0.754960 24A -0.746047 25A -0.722900 26A -0.692138 27A -0.657997 28A -0.652347 29A -0.648813 30A -0.625804 31A -0.613168 32A -0.595299 33A -0.553807 34A -0.542894 35A -0.496497 36A -0.494662 37A -0.476956 38A -0.467779 39A -0.460938 40A -0.448719 41A -0.398011 42A -0.395963 43A -0.394465 44A -0.365293 45A -0.358039 46A -0.344686 47A -0.327173 48A -0.325512 49A -0.323334 50A -0.312527 51A -0.302475 52A -0.295414 53A -0.287347 54A -0.279472 55A -0.276617 56A -0.275779 57A -0.274911 58A -0.264619 59A -0.253879 60A -0.238545 61A -0.236528 62A -0.227633 63A -0.209559 64A -0.209185 65A -0.199317 66A -0.195474 67A -0.176063 68A -0.162931 69A -0.153993 70A -0.132618 71A -0.115863 72A -0.091774 73A -0.035896 Beta Virtual: 74A 0.037072 75A 0.084004 76A 0.100884 77A 0.127753 78A 0.146404 79A 0.146417 80A 0.146838 81A 0.155612 82A 0.158531 83A 0.165918 84A 0.170430 85A 0.179398 86A 0.183551 87A 0.186239 88A 0.198455 89A 0.199279 90A 0.210357 91A 0.214019 92A 0.221518 93A 0.242838 94A 0.262906 95A 0.269352 96A 0.291162 97A 0.310187 98A 0.311581 99A 0.326052 100A 0.351796 101A 0.353086 102A 0.368642 103A 0.371325 104A 0.379234 105A 0.386923 106A 0.391911 107A 0.401377 108A 0.407077 109A 0.411283 110A 0.413955 111A 0.423222 112A 0.429124 113A 0.444786 114A 0.454897 115A 0.465116 116A 0.483834 117A 0.493480 118A 0.494319 119A 0.499176 120A 0.500759 121A 0.505305 122A 0.506559 123A 0.514704 124A 0.518231 125A 0.518260 126A 0.523490 127A 0.524653 128A 0.537093 129A 0.540175 130A 0.542524 131A 0.542949 132A 0.543342 133A 0.543670 134A 0.545265 135A 0.556172 136A 0.569677 137A 0.571941 138A 0.575895 139A 0.579923 140A 0.581925 141A 0.583118 142A 0.588445 143A 0.596714 144A 0.602324 145A 0.604061 146A 0.604568 147A 0.609338 148A 0.611129 149A 0.612474 150A 0.612493 151A 0.627255 152A 0.638765 153A 0.639593 154A 0.642557 155A 0.658489 156A 0.659104 157A 0.678086 158A 0.696586 159A 0.701267 160A 0.706547 161A 0.711048 162A 0.722624 163A 0.725815 164A 0.727963 165A 0.735551 166A 0.740008 167A 0.741696 168A 0.743265 169A 0.744549 170A 0.744660 171A 0.764030 172A 0.768451 173A 0.777068 174A 0.782401 175A 0.798334 176A 0.801330 177A 0.803418 178A 0.825071 179A 0.832496 180A 0.840037 181A 0.841679 182A 0.842895 183A 0.847221 184A 0.881569 185A 0.885643 186A 0.886933 187A 0.898592 188A 0.903107 189A 0.913143 190A 0.917035 191A 0.918762 192A 0.929715 193A 0.930596 194A 0.953923 195A 0.954438 196A 0.967420 197A 0.970009 198A 0.972511 199A 1.003204 200A 1.018804 201A 1.023207 202A 1.036446 203A 1.046677 204A 1.056251 205A 1.077026 206A 1.081606 207A 1.086761 208A 1.090033 209A 1.090724 210A 1.091046 211A 1.117495 212A 1.128491 213A 1.138871 214A 1.153159 215A 1.155867 216A 1.158607 217A 1.165051 218A 1.179093 219A 1.184000 220A 1.189525 221A 1.190498 222A 1.200810 223A 1.201596 224A 1.205083 225A 1.211874 226A 1.228201 227A 1.229557 228A 1.249066 229A 1.251428 230A 1.255893 231A 1.257545 232A 1.273588 233A 1.283346 234A 1.302863 235A 1.308877 236A 1.319835 237A 1.337605 238A 1.359272 239A 1.359277 240A 1.400262 241A 1.400463 242A 1.431132 243A 1.449438 244A 1.460356 245A 1.468558 246A 1.493494 247A 1.524252 248A 1.528659 249A 1.529751 250A 1.534365 251A 1.554431 252A 1.562413 253A 1.566441 254A 1.574251 255A 1.582274 256A 1.588647 257A 1.603860 258A 1.611926 259A 1.628171 260A 1.632502 261A 1.636204 262A 1.638480 263A 1.648832 264A 1.659797 265A 1.659806 266A 1.660569 267A 1.667465 268A 1.670948 269A 1.672812 270A 1.693710 271A 1.702371 272A 1.710213 273A 1.723452 274A 1.729807 275A 1.741403 276A 1.750795 277A 1.774674 278A 1.793940 279A 1.810815 280A 1.817471 281A 1.826746 282A 1.831418 283A 1.836898 284A 1.843594 285A 1.843924 286A 1.851495 287A 1.855942 288A 1.860806 289A 1.904872 290A 1.911489 291A 1.919812 292A 1.921818 293A 1.925955 294A 1.935784 295A 1.951480 296A 1.951520 297A 1.960553 298A 1.963155 299A 1.971623 300A 1.997959 301A 1.999417 302A 2.006212 303A 2.009616 304A 2.011735 305A 2.020783 306A 2.025532 307A 2.035706 308A 2.040235 309A 2.041524 310A 2.049920 311A 2.051837 312A 2.063251 313A 2.063728 314A 2.070588 315A 2.081323 316A 2.102090 317A 2.119820 318A 2.125624 319A 2.131734 320A 2.141611 321A 2.158591 322A 2.178648 323A 2.203716 324A 2.208582 325A 2.222341 326A 2.224691 327A 2.246063 328A 2.268839 329A 2.282380 330A 2.287200 331A 2.298218 332A 2.324560 333A 2.325270 334A 2.343744 335A 2.355464 336A 2.361284 337A 2.368800 338A 2.389300 339A 2.391476 340A 2.401825 341A 2.404836 342A 2.414659 343A 2.416377 344A 2.447372 345A 2.487232 346A 2.508439 347A 2.521582 348A 2.524408 349A 2.551354 350A 2.554259 351A 2.586912 352A 2.591066 353A 2.597401 354A 2.636387 355A 2.653818 356A 2.658755 357A 2.663449 358A 2.673354 359A 2.692386 360A 2.704936 361A 2.709067 362A 2.715621 363A 2.718056 364A 2.720526 365A 2.735850 366A 2.741733 367A 2.743687 368A 2.749560 369A 2.756414 370A 2.764063 371A 2.783918 372A 2.785511 373A 2.789151 374A 2.791245 375A 2.811348 376A 2.819104 377A 2.819663 378A 2.822423 379A 2.824420 380A 2.826004 381A 2.826823 382A 2.840222 383A 2.853368 384A 2.868524 385A 2.879670 386A 2.886459 387A 2.889066 388A 2.899175 389A 2.906781 390A 2.914633 391A 2.919600 392A 2.941530 393A 2.950181 394A 2.991163 395A 2.992132 396A 2.997087 397A 3.001620 398A 3.036028 399A 3.053730 400A 3.056645 401A 3.057588 402A 3.068040 403A 3.078008 404A 3.126894 405A 3.129743 406A 3.160645 407A 3.188379 408A 3.201383 409A 3.206806 410A 3.289911 411A 3.290828 412A 3.292525 413A 3.303169 414A 3.327433 415A 3.366464 416A 3.430501 417A 3.434183 418A 3.443196 419A 3.478385 420A 3.489478 421A 3.489815 422A 3.495098 423A 3.501357 424A 3.512386 425A 3.533623 426A 3.559230 427A 3.561667 428A 3.589555 429A 3.592087 430A 3.627572 431A 3.652020 432A 3.692994 433A 3.713910 434A 3.747458 435A 3.753157 436A 3.763365 437A 3.765955 438A 3.789049 439A 3.806421 440A 3.808071 441A 4.129607 442A 4.130165 443A 4.138235 444A 4.141697 445A 4.280160 446A 4.283821 447A 4.303083 448A 4.336278 449A 4.352450 450A 4.355592 451A 4.386779 452A 4.518763 453A 4.757298 454A 4.924144 455A 4.932785 456A 4.934075 457A 4.954198 458A 4.957070 459A 23.526955 460A 23.667754 461A 23.819746 462A 23.907479 463A 23.943710 464A 23.956269 465A 24.003769 466A 24.040228 467A 24.044503 468A 24.083403 469A 24.106176 470A 24.111042 471A 24.200864 472A 24.221170 473A 24.224709 474A 24.236421 475A 24.237387 476A 24.237914 477A 24.256122 478A 24.267946 479A 24.305056 480A 24.305384 Final Occupation by Irrep: A DOCC [ 73 ] SOCC [ 1 ] @DF-UKS Final Energy: -847.04156757803412 => Energetics <= Nuclear Repulsion Energy = 1489.9920565141601401 One-Electron Energy = -4120.7466712754012406 Two-Electron Energy = 1884.9713634138934140 DFT Exchange-Correlation Energy = -101.2583162306868161 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -847.0415675780344600 UHF NO Occupations: HONO-2 : 72 A 1.9981270 HONO-1 : 73 A 1.9975677 HONO-0 : 74 A 1.0000000 LUNO+0 : 75 A 0.0024323 LUNO+1 : 76 A 0.0018730 LUNO+2 : 77 A 0.0008414 LUNO+3 : 78 A 0.0005895 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -0.0000 Y: -0.0000 Z: -0.0000 Dipole Moment: [e a0] X: 0.0000 Y: -0.0000 Z: -0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: -0.0000 Z: -0.0000 Total: 0.0000 *** tstop() called on mjolnir-pc at Thu Apr 28 16:03:40 2022 Module time: user time = 566.40 seconds = 9.44 minutes system time = 9.52 seconds = 0.16 minutes total time = 98 seconds = 1.63 minutes Total time: user time = 3637.14 seconds = 60.62 minutes system time = 65.88 seconds = 1.10 minutes total time = 638 seconds = 10.63 minutes *** tstart() called on mjolnir-pc *** at Thu Apr 28 16:03:40 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -1, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.340809549342 11.616662233908 0.000081798233 12.000000000000 C 1.336748254368 11.617135527554 -0.000179482762 12.000000000000 C -1.336747885058 -11.617135423903 0.000179566621 12.000000000000 C 1.340809807576 -11.616661948411 -0.000081748858 12.000000000000 C -2.643798172934 9.364763367123 0.000216145340 12.000000000000 C 2.640529516200 9.365694256387 -0.000306399022 12.000000000000 C -2.640529327095 -9.365694276030 0.000306502300 12.000000000000 C 2.643798204258 -9.364763145355 -0.000216128765 12.000000000000 C -2.648309453883 4.672533889728 0.000233788016 12.000000000000 C 2.646682718791 4.673464828584 -0.000284769936 12.000000000000 C -2.646682644152 -4.673464960845 0.000284748520 12.000000000000 C 2.648309075796 -4.672533821315 -0.000233803722 12.000000000000 C -2.651691309135 -0.000465928578 0.000257911581 12.000000000000 C 2.651691172980 0.000465603929 -0.000258008386 12.000000000000 C -1.370187366859 6.994673695893 0.000092527336 12.000000000000 C 1.367749988015 6.995158573989 -0.000171837289 12.000000000000 C -1.367749947940 -6.995158626234 0.000171861199 12.000000000000 C 1.370187244107 -6.994673640009 -0.000092533708 12.000000000000 C -1.381258551309 2.334896747651 0.000114475698 12.000000000000 C 1.380446643933 2.335384695477 -0.000144398552 12.000000000000 C -1.380446753833 -2.335384841739 0.000144311875 12.000000000000 C 1.381258291218 -2.334896837182 -0.000114536535 12.000000000000 H -2.359829198497 13.397690150584 0.000186790873 1.007825032230 H 2.355140463200 13.398520961885 -0.000283497977 1.007825032230 H -2.355140023321 -13.398520886756 0.000283535217 1.007825032230 H 2.359829552276 -13.397689726145 -0.000186699632 1.007825032230 H -4.697960747469 9.361695951465 0.000433658875 1.007825032230 H 4.694692320569 9.363329504414 -0.000507874413 1.007825032230 H -4.694692091743 -9.363329644977 0.000507975125 1.007825032230 H 4.697960689569 -9.361695492761 -0.000433622740 1.007825032230 H -4.703418094457 4.674402221436 0.000440738614 1.007825032230 H 4.701790386424 4.676022216864 -0.000483881823 1.007825032230 H -4.701790260607 -4.676022406352 0.000483866629 1.007825032230 H 4.703417721320 -4.674402176676 -0.000440742568 1.007825032230 H -4.706344455402 -0.000808833711 0.000458889065 1.007825032230 H 4.706344265608 0.000808510519 -0.000459006455 1.007825032230 Nuclear repulsion = 1489.992056514160140 ==> Basis Set <== Basis Set: 6-311G(D,P) Blend: 6-311G(D,P) Number of shells: 232 Number of basis functions: 480 Number of Cartesian functions: 502 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 6 Integrals threads: 6 Memory [MiB]: 14305 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G(D,P) AUX) Blend: CC-PVTZ-JKFIT Number of shells: 690 Number of basis functions: 2158 Number of Cartesian functions: 2602 Spherical Harmonics?: true Max angular momentum: 4 ==> DFT Potential <== => LibXC <= Version 5.1.5 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 740542 Total Blocks = 5459 Max Points = 256 Max Functions = 296 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000126467849 -0.000064538060 -0.000000392380 2 0.000125886707 -0.000063535941 0.000000441554 3 -0.000125843270 0.000063561022 -0.000000440480 4 0.000126468002 0.000064603318 0.000000391372 5 0.000101430233 0.000063508837 -0.000000147735 6 -0.000100874089 0.000064065865 -0.000000233024 7 0.000100893222 -0.000064039074 0.000000236636 8 -0.000101481977 -0.000063578392 0.000000146575 9 -0.000052051369 -0.000009750692 0.000000489628 10 0.000052248295 -0.000008019501 -0.000000202320 11 -0.000052186050 0.000008101328 0.000000203338 12 0.000051931215 0.000009917105 -0.000000488188 13 -0.000139279770 -0.000001369893 0.000000524515 14 0.000139333611 0.000001038801 -0.000000524226 15 0.000040970159 0.000075511463 -0.000000737549 16 -0.000041001727 0.000076759086 0.000000477368 17 0.000041005224 -0.000076768645 -0.000000477927 18 -0.000040984927 -0.000075554168 0.000000735783 19 0.000105804509 0.000060912899 -0.000001289430 20 -0.000105641125 0.000061065489 0.000001052798 21 0.000105647751 -0.000061071881 -0.000001055799 22 -0.000105812758 -0.000060869474 0.000001290875 23 0.000045009903 0.000011953828 0.000000074455 24 -0.000045125340 0.000011562774 0.000000003737 25 0.000045129900 -0.000011549056 -0.000000005548 26 -0.000045022778 -0.000011925943 -0.000000073564 27 -0.000028955709 -0.000066652963 0.000000310273 28 0.000028791412 -0.000067676187 -0.000000027304 29 -0.000028765440 0.000067677631 0.000000026785 30 0.000028925801 0.000066657962 -0.000000309635 31 -0.000003895690 -0.000050885804 0.000000098868 32 0.000003870773 -0.000052359756 -0.000000028254 33 -0.000003826754 0.000052356854 0.000000027969 34 0.000003901109 0.000050871926 -0.000000098690 35 0.000015479187 0.000000758998 0.000000047701 36 -0.000015510438 -0.000000739752 -0.000000048175 *** tstop() called on mjolnir-pc at Thu Apr 28 16:04:17 2022 Module time: user time = 192.92 seconds = 3.22 minutes system time = 4.48 seconds = 0.07 minutes total time = 37 seconds = 0.62 minutes Total time: user time = 3830.07 seconds = 63.83 minutes system time = 70.36 seconds = 1.17 minutes total time = 675 seconds = 11.25 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -1.3408095493 11.6166622339 0.0000817982 C 1.3367482544 11.6171355276 -0.0001794828 C -1.3367478851 -11.6171354239 0.0001795666 C 1.3408098076 -11.6166619484 -0.0000817489 C -2.6437981729 9.3647633671 0.0002161453 C 2.6405295162 9.3656942564 -0.0003063990 C -2.6405293271 -9.3656942760 0.0003065023 C 2.6437982043 -9.3647631454 -0.0002161288 C -2.6483094539 4.6725338897 0.0002337880 C 2.6466827188 4.6734648286 -0.0002847699 C -2.6466826442 -4.6734649608 0.0002847485 C 2.6483090758 -4.6725338213 -0.0002338037 C -2.6516913091 -0.0004659286 0.0002579116 C 2.6516911730 0.0004656039 -0.0002580084 C -1.3701873669 6.9946736959 0.0000925273 C 1.3677499880 6.9951585740 -0.0001718373 C -1.3677499479 -6.9951586262 0.0001718612 C 1.3701872441 -6.9946736400 -0.0000925337 C -1.3812585513 2.3348967477 0.0001144757 C 1.3804466439 2.3353846955 -0.0001443986 C -1.3804467538 -2.3353848417 0.0001443119 C 1.3812582912 -2.3348968372 -0.0001145365 H -2.3598291985 13.3976901506 0.0001867909 H 2.3551404632 13.3985209619 -0.0002834980 H -2.3551400233 -13.3985208868 0.0002835352 H 2.3598295523 -13.3976897261 -0.0001866996 H -4.6979607475 9.3616959515 0.0004336589 H 4.6946923206 9.3633295044 -0.0005078744 H -4.6946920917 -9.3633296450 0.0005079751 H 4.6979606896 -9.3616954928 -0.0004336227 H -4.7034180945 4.6744022214 0.0004407386 H 4.7017903864 4.6760222169 -0.0004838818 H -4.7017902606 -4.6760224064 0.0004838666 H 4.7034177213 -4.6744021767 -0.0004407426 H -4.7063444554 -0.0008088337 0.0004588891 H 4.7063442656 0.0008085105 -0.0004590065 -0.0001264678 -0.0000645381 -0.0000003924 0.0001258867 -0.0000635359 0.0000004416 -0.0001258433 0.0000635610 -0.0000004405 0.0001264680 0.0000646033 0.0000003914 0.0001014302 0.0000635088 -0.0000001477 -0.0001008741 0.0000640659 -0.0000002330 0.0001008932 -0.0000640391 0.0000002366 -0.0001014820 -0.0000635784 0.0000001466 -0.0000520514 -0.0000097507 0.0000004896 0.0000522483 -0.0000080195 -0.0000002023 -0.0000521861 0.0000081013 0.0000002033 0.0000519312 0.0000099171 -0.0000004882 -0.0001392798 -0.0000013699 0.0000005245 0.0001393336 0.0000010388 -0.0000005242 0.0000409702 0.0000755115 -0.0000007375 -0.0000410017 0.0000767591 0.0000004774 0.0000410052 -0.0000767686 -0.0000004779 -0.0000409849 -0.0000755542 0.0000007358 0.0001058045 0.0000609129 -0.0000012894 -0.0001056411 0.0000610655 0.0000010528 0.0001056478 -0.0000610719 -0.0000010558 -0.0001058128 -0.0000608695 0.0000012909 0.0000450099 0.0000119538 0.0000000745 -0.0000451253 0.0000115628 0.0000000037 0.0000451299 -0.0000115491 -0.0000000055 -0.0000450228 -0.0000119259 -0.0000000736 -0.0000289557 -0.0000666530 0.0000003103 0.0000287914 -0.0000676762 -0.0000000273 -0.0000287654 0.0000676776 0.0000000268 0.0000289258 0.0000666580 -0.0000003096 -0.0000038957 -0.0000508858 0.0000000989 0.0000038708 -0.0000523598 -0.0000000283 -0.0000038268 0.0000523569 0.0000000280 0.0000039011 0.0000508719 -0.0000000987 0.0000154792 0.0000007590 0.0000000477 -0.0000155104 -0.0000007398 -0.0000000482 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 2.677558 1.416903 R(1,5) = 2.601697 1.376759 R(1,23) = 2.051941 1.085840 R(2,6) = 2.601698 1.376759 R(2,24) = 2.051940 1.085840 R(3,4) = 2.677558 1.416903 R(3,7) = 2.601698 1.376759 R(3,25) = 2.051940 1.085840 R(4,8) = 2.601697 1.376759 R(4,26) = 2.051941 1.085840 R(5,15) = 2.690615 1.423812 R(5,27) = 2.054165 1.087017 R(6,16) = 2.690615 1.423812 R(6,28) = 2.054164 1.087017 R(7,17) = 2.690615 1.423812 R(7,29) = 2.054164 1.087017 R(8,18) = 2.690615 1.423812 R(8,30) = 2.054165 1.087017 R(9,15) = 2.650647 1.402662 R(9,19) = 2.658941 1.407051 R(9,31) = 2.055110 1.087517 R(10,16) = 2.650647 1.402662 R(10,20) = 2.658942 1.407052 R(10,32) = 2.055109 1.087517 R(11,17) = 2.650647 1.402662 R(11,21) = 2.658942 1.407051 R(11,33) = 2.055109 1.087517 R(12,18) = 2.650647 1.402662 R(12,22) = 2.658940 1.407051 R(12,34) = 2.055110 1.087517 R(13,19) = 2.658556 1.406847 R(13,21) = 2.658554 1.406846 R(13,35) = 2.054653 1.087276 R(14,20) = 2.658554 1.406846 R(14,22) = 2.658556 1.406847 R(14,36) = 2.054653 1.087276 R(15,16) = 2.737937 1.448854 R(17,18) = 2.737937 1.448854 R(19,20) = 2.761705 1.461431 R(21,22) = 2.761705 1.461431 B(1,2,6) = 2.095520 120.064464 B(1,2,24) = 2.090313 119.766105 B(1,5,15) = 2.123950 121.693394 B(1,5,27) = 2.096838 120.139994 B(2,1,5) = 2.095522 120.064563 B(2,1,23) = 2.090311 119.766014 B(2,6,16) = 2.123949 121.693327 B(2,6,28) = 2.096848 120.140550 B(3,4,8) = 2.095522 120.064564 B(3,4,26) = 2.090311 119.766014 B(3,7,17) = 2.123949 121.693325 B(3,7,29) = 2.096848 120.140552 B(4,3,7) = 2.095520 120.064465 B(4,3,25) = 2.090313 119.766107 B(4,8,18) = 2.123950 121.693393 B(4,8,30) = 2.096839 120.139996 B(5,1,23) = 2.097352 120.169423 B(5,15,9) = 2.145344 122.919134 B(5,15,16) = 2.063713 118.242023 B(6,2,24) = 2.097352 120.169431 B(6,16,10) = 2.145345 122.919222 B(6,16,15) = 2.063716 118.242228 B(7,3,25) = 2.097352 120.169429 B(7,17,11) = 2.145345 122.919225 B(7,17,18) = 2.063716 118.242228 B(8,4,26) = 2.097352 120.169422 B(8,18,12) = 2.145344 122.919134 B(8,18,17) = 2.063713 118.242026 B(9,15,16) = 2.074129 118.838843 B(9,19,13) = 2.146672 122.995225 B(9,19,20) = 2.067317 118.448547 B(10,16,15) = 2.074124 118.838549 B(10,20,14) = 2.146672 122.995274 B(10,20,19) = 2.067322 118.448808 B(11,17,18) = 2.074124 118.838547 B(11,21,13) = 2.146673 122.995275 B(11,21,22) = 2.067322 118.448806 B(12,18,17) = 2.074129 118.838840 B(12,22,14) = 2.146672 122.995221 B(12,22,21) = 2.067317 118.448545 B(13,19,20) = 2.069197 118.556228 B(13,21,22) = 2.069191 118.555919 B(14,20,19) = 2.069191 118.555918 B(14,22,21) = 2.069197 118.556234 B(15,5,27) = 2.062396 118.166612 B(15,9,19) = 2.141740 122.712634 B(15,9,31) = 2.073043 118.776607 B(16,6,28) = 2.062388 118.166123 B(16,10,20) = 2.141739 122.712619 B(16,10,32) = 2.073057 118.777397 B(17,7,29) = 2.062388 118.166124 B(17,11,21) = 2.141739 122.712622 B(17,11,33) = 2.073057 118.777396 B(18,8,30) = 2.062396 118.166610 B(18,12,22) = 2.141740 122.712640 B(18,12,34) = 2.073043 118.776602 B(19,9,31) = 2.068403 118.510758 B(19,13,21) = 2.144798 122.887851 B(19,13,35) = 2.069187 118.555667 B(20,10,32) = 2.068389 118.509984 B(20,14,22) = 2.144798 122.887849 B(20,14,36) = 2.069201 118.556479 B(21,11,33) = 2.068389 118.509982 B(21,13,35) = 2.069201 118.556481 B(22,12,34) = 2.068403 118.510758 B(22,14,36) = 2.069187 118.555672 D(1,2,6,16) = -0.000000 -0.000000 D(1,2,6,28) = 3.141593 180.000000 D(1,5,15,9) = 3.141593 180.000000 D(1,5,15,16) = 0.000000 0.000000 D(2,1,5,15) = -0.000000 -0.000000 D(2,1,5,27) = 3.141593 180.000000 D(2,6,16,10) = 3.141593 180.000000 D(2,6,16,15) = 0.000000 0.000000 D(3,4,8,18) = 0.000000 0.000000 D(3,4,8,30) = 3.141593 180.000000 D(3,7,17,11) = 3.141593 180.000000 D(3,7,17,18) = -0.000000 -0.000000 D(4,3,7,17) = 0.000000 0.000000 D(4,3,7,29) = 3.141593 180.000000 D(4,8,18,12) = 3.141593 180.000000 D(4,8,18,17) = -0.000000 -0.000000 D(5,1,2,6) = 0.000000 0.000000 D(5,1,2,24) = 3.141593 180.000000 D(5,15,9,19) = 3.141593 180.000000 D(5,15,9,31) = 0.000000 0.000000 D(5,15,16,6) = -0.000000 -0.000000 D(5,15,16,10) = 3.141593 180.000000 D(6,2,1,23) = 3.141593 180.000000 D(6,16,10,20) = 3.141593 180.000000 D(6,16,10,32) = 0.000000 0.000000 D(6,16,15,9) = 3.141593 180.000000 D(7,3,4,8) = -0.000000 -0.000000 D(7,3,4,26) = 3.141593 180.000000 D(7,17,11,21) = 3.141593 180.000000 D(7,17,11,33) = -0.000000 -0.000000 D(7,17,18,8) = 0.000000 0.000000 D(7,17,18,12) = 3.141593 180.000000 D(8,4,3,25) = 3.141593 180.000000 D(8,18,12,22) = 3.141593 180.000000 D(8,18,12,34) = -0.000000 -0.000000 D(8,18,17,11) = 3.141593 180.000000 D(9,15,5,27) = 0.000000 0.000000 D(9,15,16,10) = 0.000000 0.000000 D(9,19,13,21) = 3.141593 180.000000 D(9,19,13,35) = 0.000000 0.000000 D(9,19,20,10) = -0.000000 -0.000000 D(9,19,20,14) = 3.141593 180.000000 D(10,16,6,28) = 0.000000 0.000000 D(10,20,14,22) = 3.141593 180.000000 D(10,20,14,36) = 0.000000 0.000000 D(10,20,19,13) = 3.141593 180.000000 D(11,17,7,29) = -0.000000 -0.000000 D(11,17,18,12) = -0.000000 -0.000000 D(11,21,13,19) = 3.141593 180.000000 D(11,21,13,35) = -0.000000 -0.000000 D(11,21,22,12) = 0.000000 0.000000 D(11,21,22,14) = 3.141593 180.000000 D(12,18,8,30) = -0.000000 -0.000000 D(12,22,14,20) = 3.141593 180.000000 D(12,22,14,36) = -0.000000 -0.000000 D(12,22,21,13) = 3.141593 180.000000 D(13,19,9,15) = 3.141593 180.000000 D(13,19,9,31) = -0.000000 -0.000000 D(13,19,20,14) = 0.000000 0.000000 D(13,21,11,17) = 3.141593 180.000000 D(13,21,11,33) = 0.000000 0.000000 D(13,21,22,14) = -0.000000 -0.000000 D(14,20,10,16) = 3.141593 180.000000 D(14,20,10,32) = -0.000000 -0.000000 D(14,22,12,18) = 3.141593 180.000000 D(14,22,12,34) = 0.000000 0.000000 D(15,5,1,23) = 3.141593 180.000000 D(15,9,19,20) = 0.000000 0.000000 D(15,16,6,28) = 3.141593 180.000000 D(15,16,10,20) = -0.000000 -0.000000 D(15,16,10,32) = 3.141593 180.000000 D(16,6,2,24) = 3.141593 180.000000 D(16,10,20,19) = 0.000000 0.000000 D(16,15,5,27) = 3.141593 180.000000 D(16,15,9,19) = -0.000000 -0.000000 D(16,15,9,31) = 3.141593 180.000000 D(17,7,3,25) = 3.141593 180.000000 D(17,11,21,22) = -0.000000 -0.000000 D(17,18,8,30) = 3.141593 180.000000 D(17,18,12,22) = 0.000000 0.000000 D(17,18,12,34) = 3.141593 180.000000 D(18,8,4,26) = 3.141593 180.000000 D(18,12,22,21) = -0.000000 -0.000000 D(18,17,7,29) = 3.141593 180.000000 D(18,17,11,21) = 0.000000 0.000000 D(18,17,11,33) = 3.141593 180.000000 D(19,13,21,22) = 0.000000 0.000000 D(19,20,10,32) = 3.141593 180.000000 D(19,20,14,22) = -0.000000 -0.000000 D(19,20,14,36) = 3.141593 180.000000 D(20,14,22,21) = 0.000000 0.000000 D(20,19,9,31) = 3.141593 180.000000 D(20,19,13,21) = -0.000000 -0.000000 D(20,19,13,35) = 3.141593 180.000000 D(21,22,12,34) = 3.141593 180.000000 D(21,22,14,36) = 3.141593 180.000000 D(22,21,11,33) = 3.141593 180.000000 D(22,21,13,35) = 3.141593 180.000000 D(23,1,2,24) = -0.000000 -0.000000 D(23,1,5,27) = -0.000000 -0.000000 D(24,2,6,28) = 0.000000 0.000000 D(25,3,4,26) = 0.000000 0.000000 D(25,3,7,29) = -0.000000 -0.000000 D(26,4,8,30) = 0.000000 0.000000 Current energy : -847.0415675780 Energy change for the previous step: Projected : -0.0000414141 Actual : -0.0000226681 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 3 2 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.00229 Projected energy change by RFO approximation: -0.0000008337 Back-transformation to cartesian coordinates... Could not converge backtransformation. Using first guess instead. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 1.416903 -0.000461 -0.000111 1.416791 2 R(1,5) = 1.376759 0.000479 0.000086 1.376845 3 R(1,23) = 1.085840 0.000099 0.000015 1.085856 4 R(2,6) = 1.376759 0.000474 0.000085 1.376845 5 R(2,24) = 1.085840 0.000102 0.000016 1.085856 6 R(3,4) = 1.416903 -0.000460 -0.000111 1.416791 7 R(3,7) = 1.376759 0.000474 0.000085 1.376845 8 R(3,25) = 1.085840 0.000102 0.000016 1.085856 9 R(4,8) = 1.376759 0.000480 0.000086 1.376845 10 R(4,26) = 1.085840 0.000099 0.000015 1.085856 11 R(5,15) = 1.423812 0.000586 0.000056 1.423868 12 R(5,27) = 1.087017 -0.000239 -0.000046 1.086971 13 R(6,16) = 1.423812 0.000589 0.000056 1.423868 14 R(6,28) = 1.087017 -0.000238 -0.000046 1.086971 15 R(7,17) = 1.423812 0.000589 0.000056 1.423868 16 R(7,29) = 1.087017 -0.000238 -0.000046 1.086971 17 R(8,18) = 1.423812 0.000587 0.000056 1.423868 18 R(8,30) = 1.087017 -0.000239 -0.000046 1.086971 19 R(9,15) = 1.402662 -0.000374 -0.000033 1.402629 20 R(9,19) = 1.407051 0.000296 0.000010 1.407061 21 R(9,31) = 1.087517 -0.000032 -0.000006 1.087511 22 R(10,16) = 1.402662 -0.000377 -0.000033 1.402629 23 R(10,20) = 1.407052 0.000294 0.000009 1.407061 24 R(10,32) = 1.087517 -0.000031 -0.000006 1.087511 25 R(11,17) = 1.402662 -0.000376 -0.000033 1.402629 26 R(11,21) = 1.407051 0.000295 0.000010 1.407061 27 R(11,33) = 1.087517 -0.000031 -0.000006 1.087511 28 R(12,18) = 1.402662 -0.000374 -0.000033 1.402629 29 R(12,22) = 1.407051 0.000297 0.000010 1.407061 30 R(12,34) = 1.087517 -0.000032 -0.000006 1.087511 31 R(13,19) = 1.406847 -0.000397 -0.000068 1.406779 32 R(13,21) = 1.406846 -0.000393 -0.000068 1.406778 33 R(13,35) = 1.087276 0.000128 0.000026 1.087301 34 R(14,20) = 1.406846 -0.000394 -0.000068 1.406778 35 R(14,22) = 1.406847 -0.000396 -0.000068 1.406779 36 R(14,36) = 1.087276 0.000128 0.000026 1.087301 37 R(15,16) = 1.448854 0.000254 0.000056 1.448910 38 R(17,18) = 1.448854 0.000255 0.000056 1.448910 39 R(19,20) = 1.461431 0.000371 0.000112 1.461544 40 R(21,22) = 1.461431 0.000372 0.000113 1.461544 41 B(1,2,6) = 120.064464 0.000001 0.002152 120.066616 42 B(1,2,24) = 119.766105 0.000003 0.020011 119.786116 43 B(1,5,15) = 121.693394 0.000000 -0.001118 121.692276 44 B(1,5,27) = 120.139994 -0.000005 -0.028206 120.111788 45 B(2,1,5) = 120.064563 0.000001 0.002112 120.066675 46 B(2,1,23) = 119.766014 0.000003 0.020076 119.786089 47 B(2,6,16) = 121.693327 0.000000 -0.001074 121.692253 48 B(2,6,28) = 120.140550 -0.000005 -0.028578 120.111973 49 B(3,4,8) = 120.064564 0.000001 0.002112 120.066675 50 B(3,4,26) = 119.766014 0.000003 0.020075 119.786089 51 B(3,7,17) = 121.693325 0.000000 -0.001072 121.692253 52 B(3,7,29) = 120.140552 -0.000005 -0.028579 120.111972 53 B(4,3,7) = 120.064465 0.000001 0.002152 120.066616 54 B(4,3,25) = 119.766107 0.000003 0.020010 119.786117 55 B(4,8,18) = 121.693393 0.000000 -0.001118 121.692275 56 B(4,8,30) = 120.139996 -0.000005 -0.028208 120.111789 57 B(5,1,23) = 120.169423 -0.000004 -0.022188 120.147235 58 B(5,15,9) = 122.919134 0.000001 0.003038 122.922172 59 B(5,15,16) = 118.242023 -0.000001 -0.000987 118.241037 60 B(6,2,24) = 120.169431 -0.000004 -0.022163 120.147268 61 B(6,16,10) = 122.919222 0.000001 0.002967 122.922189 62 B(6,16,15) = 118.242228 -0.000001 -0.001085 118.241143 63 B(7,3,25) = 120.169429 -0.000004 -0.022162 120.147267 64 B(7,17,11) = 122.919225 0.000001 0.002966 122.922190 65 B(7,17,18) = 118.242228 -0.000001 -0.001087 118.241141 66 B(8,4,26) = 120.169422 -0.000004 -0.022187 120.147236 67 B(8,18,12) = 122.919134 0.000001 0.003031 122.922166 68 B(8,18,17) = 118.242026 -0.000001 -0.000986 118.241040 69 B(9,15,16) = 118.838843 -0.000000 -0.002052 118.836791 70 B(9,19,13) = 122.995225 0.000003 0.009709 123.004935 71 B(9,19,20) = 118.448547 -0.000002 -0.004153 118.444394 72 B(10,16,15) = 118.838549 -0.000000 -0.001882 118.836668 73 B(10,20,14) = 122.995274 0.000003 0.009666 123.004940 74 B(10,20,19) = 118.448808 -0.000002 -0.004284 118.444524 75 B(11,17,18) = 118.838547 -0.000000 -0.001878 118.836669 76 B(11,21,13) = 122.995275 0.000003 0.009675 123.004950 77 B(11,21,22) = 118.448806 -0.000002 -0.004288 118.444518 78 B(12,18,17) = 118.838840 -0.000000 -0.002045 118.836795 79 B(12,22,14) = 122.995221 0.000003 0.009717 123.004938 80 B(12,22,21) = 118.448545 -0.000002 -0.004149 118.444396 81 B(13,19,20) = 118.556228 -0.000001 -0.005557 118.550672 82 B(13,21,22) = 118.555919 -0.000001 -0.005387 118.550532 83 B(14,20,19) = 118.555918 -0.000001 -0.005382 118.550536 84 B(14,22,21) = 118.556234 -0.000001 -0.005568 118.550666 85 B(15,5,27) = 118.166612 0.000005 0.029324 118.195936 86 B(15,9,19) = 122.712634 0.000002 0.006179 122.718814 87 B(15,9,31) = 118.776607 -0.000005 -0.025426 118.751181 88 B(16,6,28) = 118.166123 0.000005 0.029652 118.195774 89 B(16,10,20) = 122.712619 0.000002 0.006191 122.718810 90 B(16,10,32) = 118.777397 -0.000005 -0.025929 118.751468 91 B(17,7,29) = 118.166124 0.000005 0.029651 118.195775 92 B(17,11,21) = 122.712622 0.000002 0.006188 122.718810 93 B(17,11,33) = 118.777396 -0.000005 -0.025926 118.751469 94 B(18,8,30) = 118.166610 0.000005 0.029326 118.195936 95 B(18,12,22) = 122.712640 0.000002 0.006173 122.718813 96 B(18,12,34) = 118.776602 -0.000005 -0.025417 118.751185 97 B(19,9,31) = 118.510758 0.000003 0.019247 118.530005 98 B(19,13,21) = 122.887851 0.000003 0.010945 122.898796 99 B(19,13,35) = 118.555667 -0.000001 -0.005220 118.550447 100 B(20,10,32) = 118.509984 0.000003 0.019738 118.529722 101 B(20,14,22) = 122.887849 0.000003 0.010949 122.898798 102 B(20,14,36) = 118.556479 -0.000002 -0.005720 118.550760 103 B(21,11,33) = 118.509982 0.000003 0.019739 118.529721 104 B(21,13,35) = 118.556481 -0.000002 -0.005725 118.550756 105 B(22,12,34) = 118.510758 0.000003 0.019245 118.530003 106 B(22,14,36) = 118.555672 -0.000001 -0.005229 118.550443 107 D(1,2,6,16) = 0.000000 0.000000 0.000000 0.000000 108 D(1,2,6,28) = 180.000000 0.000000 0.000000 180.000000 109 D(1,5,15,9) = 180.000000 0.000000 0.000000 180.000000 110 D(1,5,15,16) = 0.000000 -0.000000 0.000000 0.000000 111 D(2,1,5,15) = 0.000000 0.000000 0.000000 0.000000 112 D(2,1,5,27) = 180.000000 0.000000 0.000000 180.000000 113 D(2,6,16,10) = 180.000000 -0.000000 0.000000 180.000000 114 D(2,6,16,15) = 0.000000 -0.000000 0.000000 0.000000 115 D(3,4,8,18) = 0.000000 -0.000000 0.000000 0.000000 116 D(3,4,8,30) = 180.000000 -0.000000 0.000000 180.000000 117 D(3,7,17,11) = 180.000000 0.000000 0.000000 180.000000 118 D(3,7,17,18) = 0.000000 0.000000 0.000000 0.000000 119 D(4,3,7,17) = 0.000000 -0.000000 0.000000 0.000000 120 D(4,3,7,29) = 180.000000 -0.000000 0.000000 180.000000 121 D(4,8,18,12) = 180.000000 -0.000000 0.000000 180.000000 122 D(4,8,18,17) = 0.000000 0.000000 0.000000 0.000000 123 D(5,1,2,6) = 0.000000 -0.000000 0.000000 0.000000 124 D(5,1,2,24) = 180.000000 -0.000000 0.000000 180.000000 125 D(5,15,9,19) = 180.000000 -0.000000 0.000000 180.000000 126 D(5,15,9,31) = 0.000000 -0.000000 0.000000 0.000000 127 D(5,15,16,6) = 0.000000 0.000000 0.000000 0.000000 128 D(5,15,16,10) = 180.000000 0.000000 0.000000 180.000000 129 D(6,2,1,23) = 180.000000 0.000000 0.000000 180.000000 130 D(6,16,10,20) = 180.000000 0.000000 0.000000 180.000000 131 D(6,16,10,32) = 0.000000 0.000000 0.000000 0.000000 132 D(6,16,15,9) = 180.000000 -0.000000 0.000000 180.000000 133 D(7,3,4,8) = 0.000000 0.000000 0.000000 0.000000 134 D(7,3,4,26) = 180.000000 -0.000000 0.000000 180.000000 135 D(7,17,11,21) = 180.000000 -0.000000 0.000000 180.000000 136 D(7,17,11,33) = 0.000000 -0.000000 0.000000 0.000000 137 D(7,17,18,8) = 0.000000 -0.000000 0.000000 0.000000 138 D(7,17,18,12) = 180.000000 0.000000 0.000000 180.000000 139 D(8,4,3,25) = 180.000000 0.000000 0.000000 180.000000 140 D(8,18,12,22) = 180.000000 0.000000 0.000000 180.000000 141 D(8,18,12,34) = 0.000000 0.000000 0.000000 0.000000 142 D(8,18,17,11) = 180.000000 -0.000000 0.000000 180.000000 143 D(9,15,5,27) = 0.000000 -0.000000 0.000000 0.000000 144 D(9,15,16,10) = 0.000000 -0.000000 0.000000 0.000000 145 D(9,19,13,21) = 180.000000 -0.000000 0.000000 180.000000 146 D(9,19,13,35) = 0.000000 -0.000000 0.000000 0.000000 147 D(9,19,20,10) = 0.000000 0.000000 0.000000 0.000000 148 D(9,19,20,14) = 180.000000 0.000000 0.000000 180.000000 149 D(10,16,6,28) = 0.000000 -0.000000 0.000000 0.000000 150 D(10,20,14,22) = 180.000000 0.000000 0.000000 180.000000 151 D(10,20,14,36) = 0.000000 -0.000000 0.000000 0.000000 152 D(10,20,19,13) = 180.000000 -0.000000 0.000000 180.000000 153 D(11,17,7,29) = 0.000000 0.000000 0.000000 0.000000 154 D(11,17,18,12) = 0.000000 0.000000 0.000000 0.000000 155 D(11,21,13,19) = 180.000000 -0.000000 0.000000 180.000000 156 D(11,21,13,35) = 0.000000 0.000000 0.000000 0.000000 157 D(11,21,22,12) = 0.000000 -0.000000 0.000000 0.000000 158 D(11,21,22,14) = 180.000000 0.000000 0.000000 180.000000 159 D(12,18,8,30) = 0.000000 0.000000 0.000000 0.000000 160 D(12,22,14,20) = 180.000000 0.000000 0.000000 180.000000 161 D(12,22,14,36) = 0.000000 0.000000 0.000000 0.000000 162 D(12,22,21,13) = 180.000000 -0.000000 0.000000 180.000000 163 D(13,19,9,15) = 180.000000 0.000000 0.000000 180.000000 164 D(13,19,9,31) = 0.000000 0.000000 0.000000 0.000000 165 D(13,19,20,14) = 0.000000 -0.000000 0.000000 0.000000 166 D(13,21,11,17) = 180.000000 -0.000000 0.000000 180.000000 167 D(13,21,11,33) = 0.000000 -0.000000 0.000000 0.000000 168 D(13,21,22,14) = 0.000000 0.000000 0.000000 0.000000 169 D(14,20,10,16) = 180.000000 0.000000 0.000000 180.000000 170 D(14,20,10,32) = 0.000000 0.000000 0.000000 0.000000 171 D(14,22,12,18) = 180.000000 -0.000000 0.000000 180.000000 172 D(14,22,12,34) = 0.000000 -0.000000 0.000000 0.000000 173 D(15,5,1,23) = 180.000000 -0.000000 0.000000 180.000000 174 D(15,9,19,20) = 0.000000 -0.000000 0.000000 0.000000 175 D(15,16,6,28) = 180.000000 -0.000000 0.000000 180.000000 176 D(15,16,10,20) = 0.000000 0.000000 0.000000 0.000000 177 D(15,16,10,32) = 180.000000 0.000000 0.000000 180.000000 178 D(16,6,2,24) = 180.000000 0.000000 0.000000 180.000000 179 D(16,10,20,19) = 0.000000 -0.000000 0.000000 0.000000 180 D(16,15,5,27) = 180.000000 -0.000000 0.000000 180.000000 181 D(16,15,9,19) = 0.000000 0.000000 0.000000 0.000000 182 D(16,15,9,31) = 180.000000 0.000000 0.000000 180.000000 183 D(17,7,3,25) = 180.000000 -0.000000 0.000000 180.000000 184 D(17,11,21,22) = 0.000000 0.000000 0.000000 0.000000 185 D(17,18,8,30) = 180.000000 0.000000 0.000000 180.000000 186 D(17,18,12,22) = 0.000000 -0.000000 0.000000 0.000000 187 D(17,18,12,34) = 180.000000 -0.000000 0.000000 180.000000 188 D(18,8,4,26) = 180.000000 0.000000 0.000000 180.000000 189 D(18,12,22,21) = 0.000000 0.000000 0.000000 0.000000 190 D(18,17,7,29) = 180.000000 0.000000 0.000000 180.000000 191 D(18,17,11,21) = 0.000000 -0.000000 0.000000 0.000000 192 D(18,17,11,33) = 180.000000 -0.000000 0.000000 180.000000 193 D(19,13,21,22) = 0.000000 -0.000000 0.000000 0.000000 194 D(19,20,10,32) = 180.000000 -0.000000 0.000000 180.000000 195 D(19,20,14,22) = 0.000000 0.000000 0.000000 0.000000 196 D(19,20,14,36) = 180.000000 0.000000 0.000000 180.000000 197 D(20,14,22,21) = 0.000000 -0.000000 0.000000 0.000000 198 D(20,19,9,31) = 180.000000 -0.000000 0.000000 180.000000 199 D(20,19,13,21) = 0.000000 0.000000 0.000000 0.000000 200 D(20,19,13,35) = 180.000000 0.000000 0.000000 180.000000 201 D(21,22,12,34) = 180.000000 0.000000 0.000000 180.000000 202 D(21,22,14,36) = 180.000000 -0.000000 0.000000 180.000000 203 D(22,21,11,33) = 180.000000 0.000000 0.000000 180.000000 204 D(22,21,13,35) = 180.000000 -0.000000 0.000000 180.000000 205 D(23,1,2,24) = 0.000000 0.000000 0.000000 0.000000 206 D(23,1,5,27) = 0.000000 0.000000 0.000000 0.000000 207 D(24,2,6,28) = 0.000000 -0.000000 0.000000 0.000000 208 D(25,3,4,26) = 0.000000 -0.000000 0.000000 0.000000 209 D(25,3,7,29) = 0.000000 0.000000 0.000000 0.000000 210 D(26,4,8,30) = 0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 4 -847.04156758 -2.27e-05 7.15e-05 * 2.85e-05 o 5.18e-04 * 1.58e-04 o ~ --------------------------------------------------------------------------------------------- **** Optimization is complete! (in 4 steps) **** ==> Optimization Summary <== Measures of convergence in internal coordinates in au. --------------------------------------------------------------------------------------------------------------- ~ Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp ~ --------------------------------------------------------------------------------------------------------------- ~ 1 -847.039051676732 -847.039051676732 0.01168853 0.00287197 0.02446944 0.00749403 ~ 2 -847.041280966058 -0.002229289326 0.00352051 0.00083811 0.01002829 0.00254976 ~ 3 -847.041544909918 -0.000263943859 0.00072863 0.00020422 0.00284984 0.00105676 ~ 4 -847.041567578034 -0.000022668116 0.00007155 0.00002853 0.00051752 0.00015770 ~ --------------------------------------------------------------------------------------------------------------- ~ Writing optimization data to binary file. Final energy is -847.0415675780341 Final (previous) structure: Cartesian Geometry (in Angstrom) C -0.7095258546 6.1472728941 0.0000432858 C 0.7073767098 6.1475233503 -0.0000949782 C -0.7073765144 -6.1475232954 0.0000950226 C 0.7095259912 -6.1472727430 -0.0000432596 C -1.3990377372 4.9556193377 0.0001143792 C 1.3973080386 4.9561119431 -0.0001621394 C -1.3973079385 -4.9561119535 0.0001621940 C 1.3990377538 -4.9556192204 -0.0001143704 C -1.4014250043 2.4725984408 0.0001237153 C 1.4005641732 2.4730910724 -0.0001506938 C -1.4005641337 -2.4730911424 0.0001506824 C 1.4014248042 -2.4725984046 -0.0001237236 C -1.4032146050 -0.0002465588 0.0001364809 C 1.4032145330 0.0002463870 -0.0001365322 C -0.7250719260 3.7014219014 0.0000489634 C 0.7237821207 3.7016784878 -0.0000909324 C -0.7237820995 -3.7016785155 0.0000909450 C 0.7250718611 -3.7014218718 -0.0000489667 C -0.7309305445 1.2355741433 0.0000605779 C 0.7305009016 1.2358323541 -0.0000764124 C -0.7305009598 -1.2358324315 0.0000763666 C 0.7309304069 -1.2355741906 -0.0000606101 H -1.2487678280 7.0897522754 0.0000988455 H 1.2462866562 7.0901919218 -0.0001500207 H -1.2462864234 -7.0901918821 0.0001500404 H 1.2487680152 -7.0897520508 -0.0000987972 H -2.4860537544 4.9539961313 0.0002294824 H 2.4843241774 4.9548605703 -0.0002687556 H -2.4843240563 -4.9548606446 0.0002688089 H 2.4860537238 -4.9539958885 -0.0002294633 H -2.4889416581 2.4735871194 0.0002332288 H 2.4880803121 2.4744443840 -0.0002560592 H -2.4880802455 -2.4744444843 0.0002560512 H 2.4889414606 -2.4735870957 -0.0002332309 H -2.4904902216 -0.0004280164 0.0002428336 H 2.4904901211 0.0004278453 -0.0002428958 Saving final (previous) structure. Cleaning optimization helper files. -------------------------- OPTKING Finished Execution -------------------------- Final optimized geometry and variables: Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = -1, multiplicity = 2: C -1.340809549342 11.616662233908 0.000081798233 C 1.336748254368 11.617135527554 -0.000179482762 C -1.336747885058 -11.617135423903 0.000179566621 C 1.340809807576 -11.616661948411 -0.000081748858 C -2.643798172934 9.364763367123 0.000216145340 C 2.640529516200 9.365694256387 -0.000306399022 C -2.640529327095 -9.365694276030 0.000306502300 C 2.643798204258 -9.364763145355 -0.000216128765 C -2.648309453883 4.672533889728 0.000233788016 C 2.646682718791 4.673464828584 -0.000284769936 C -2.646682644152 -4.673464960845 0.000284748520 C 2.648309075796 -4.672533821315 -0.000233803722 C -2.651691309135 -0.000465928578 0.000257911581 C 2.651691172980 0.000465603929 -0.000258008386 C -1.370187366859 6.994673695893 0.000092527336 C 1.367749988015 6.995158573989 -0.000171837289 C -1.367749947940 -6.995158626234 0.000171861199 C 1.370187244107 -6.994673640009 -0.000092533708 C -1.381258551309 2.334896747651 0.000114475698 C 1.380446643933 2.335384695477 -0.000144398552 C -1.380446753833 -2.335384841739 0.000144311875 C 1.381258291218 -2.334896837182 -0.000114536535 H -2.359829198497 13.397690150584 0.000186790873 H 2.355140463200 13.398520961885 -0.000283497977 H -2.355140023321 -13.398520886756 0.000283535217 H 2.359829552276 -13.397689726145 -0.000186699632 H -4.697960747469 9.361695951465 0.000433658875 H 4.694692320569 9.363329504414 -0.000507874413 H -4.694692091743 -9.363329644977 0.000507975125 H 4.697960689569 -9.361695492761 -0.000433622740 H -4.703418094457 4.674402221436 0.000440738614 H 4.701790386424 4.676022216864 -0.000483881823 H -4.701790260607 -4.676022406352 0.000483866629 H 4.703417721320 -4.674402176676 -0.000440742568 H -4.706344455402 -0.000808833711 0.000458889065 H 4.706344265608 0.000808510519 -0.000459006455 Removing binary optimization data file. Cleaning optimization helper files. Psi4 stopped on: Thursday, 28 April 2022 04:04PM Psi4 wall time for execution: 0:11:15.28 *** Psi4 exiting successfully. Buy a developer a beer!