Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on gold62.cluster.local *** at Thu Apr 28 07:20:26 2022 => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 20 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.716916593576 6.108045098172 0.000000056993 12.000000000000 C 0.714786020581 6.108045098172 0.000000056993 12.000000000000 C -0.714786073010 -6.108045194672 0.000000056993 12.000000000000 C 0.716917489790 -6.108045189419 -0.000000259316 12.000000000000 C -1.409352009533 4.935163362982 -0.000061122840 12.000000000000 C 1.407505119599 4.935303952075 -0.000158293391 12.000000000000 C -1.407505172027 -4.935304048574 0.000158407376 12.000000000000 C 1.409351935260 -4.935162460918 0.000061187893 12.000000000000 C -1.406576834816 2.464157957459 -0.000031216053 12.000000000000 C 1.405537036784 2.464354561332 -0.000157972592 12.000000000000 C -1.405537089212 -2.464354657831 0.000158086578 12.000000000000 C 1.406576782388 -2.464158053958 0.000031330039 12.000000000000 C -1.406499989011 -0.000117608401 0.000082798928 12.000000000000 C 1.406499620985 0.000117458572 -0.000083632336 12.000000000000 C -0.727555675897 3.672662908309 -0.000172992409 12.000000000000 C 0.726077788215 3.672637266468 -0.000105377650 12.000000000000 C -0.726077840644 -3.672637362967 0.000105491635 12.000000000000 C 0.727555623469 -3.672663004808 0.000173106395 12.000000000000 C -0.727880006110 1.224515848171 -0.000077469953 12.000000000000 C 0.727341077681 1.224499994961 -0.000028400790 12.000000000000 C -0.727341130110 -1.224500091460 0.000028514776 12.000000000000 C 0.727879953681 -1.224515944670 0.000077583939 12.000000000000 H -1.246466207148 7.054051572777 0.000273370515 1.007825032230 H 1.244201704221 7.054127110834 0.000150652336 1.007825032230 H -1.244200808007 -7.054127202081 -0.000150854659 1.007825032230 H 1.246467418959 -7.054051610694 -0.000272625444 1.007825032230 H -2.494391965606 4.934461285139 0.000122284408 1.007825032230 H 2.492563895390 4.935201442600 -0.000399787360 1.007825032230 H -2.492563947818 -4.935201539099 0.000399901345 1.007825032230 H 2.494391891333 -4.934460383075 -0.000122219355 1.007825032230 H -2.492384109869 2.464282798043 0.000305310423 1.007825032230 H 2.491336248859 2.465367168724 -0.000433400062 1.007825032230 H -2.491337249929 -2.465367270476 0.000433830356 1.007825032230 H 2.492382771356 -2.464281954562 -0.000305876455 1.007825032230 H -2.492203242531 -0.000599063628 0.000405080787 1.007825032230 H 2.492203190103 0.000598967129 -0.000404966801 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 = 1494.142780311019351 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 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 = 740369 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/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-36 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 20 Integrals threads: 20 Memory [MiB]: 337 Algorithm: Disk Integral Cache: NONE 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 Cached 0.9% of DFT collocation blocks in 0.034 [GiB]. Minimum eigenvalue in the overlap matrix is 4.3173771194E-05. Reciprocal condition number of the overlap matrix is 6.3280643482E-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: -846.77823420253026 -8.46778e+02 0.00000e+00 @DF-UKS iter 1: -845.88669081341595 8.91543e-01 2.92811e-03 DIIS @DF-UKS iter 2: -845.87333068220823 1.33601e-02 2.95007e-03 DIIS @DF-UKS iter 3: -846.96252136005387 -1.08919e+00 4.87053e-04 DIIS @DF-UKS iter 4: -846.98131249674225 -1.87911e-02 2.58897e-04 DIIS @DF-UKS iter 5: -846.98860608784207 -7.29359e-03 7.90321e-05 DIIS @DF-UKS iter 6: -846.98932220258303 -7.16115e-04 3.67246e-05 DIIS @DF-UKS iter 7: -846.98948557185759 -1.63369e-04 3.15408e-06 DIIS @DF-UKS iter 8: -846.98948586505321 -2.93196e-07 2.76566e-06 DIIS @DF-UKS iter 9: -846.98948686110907 -9.96056e-07 2.26856e-07 DIIS @DF-UKS iter 10: -846.98948686723679 -6.12772e-09 6.74182e-08 DIIS @DF-UKS iter 11: -846.98948686764470 -4.07908e-10 2.86389e-08 DIIS @DF-UKS iter 12: -846.98948686774202 -9.73159e-11 5.39739e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Nalpha = 73.0000649499 ; deviation = 6.495e-05 Nbeta = 73.0000649499 ; deviation = 6.495e-05 Ntotal = 146.0001298997 ; deviation = 1.299e-04 @Spin Contamination Metric: -1.278976924E-13 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -1.278976924E-13 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -10.189398 2A -10.189391 3A -10.189048 4A -10.189036 5A -10.188551 6A -10.188549 7A -10.188194 8A -10.188194 9A -10.179646 10A -10.179635 11A -10.179290 12A -10.179290 13A -10.179279 14A -10.179276 15A -10.178780 16A -10.178779 17A -10.178660 18A -10.178660 19A -10.178107 20A -10.178107 21A -10.177830 22A -10.177830 23A -0.893336 24A -0.878635 25A -0.855508 26A -0.824182 27A -0.798071 28A -0.785259 29A -0.783060 30A -0.759857 31A -0.742635 32A -0.728978 33A -0.691947 34A -0.673511 35A -0.627257 36A -0.623805 37A -0.610998 38A -0.599610 39A -0.593053 40A -0.576925 41A -0.527107 42A -0.525694 43A -0.522986 44A -0.496535 45A -0.485231 46A -0.471643 47A -0.460953 48A -0.455814 49A -0.454746 50A -0.439417 51A -0.431759 52A -0.425704 53A -0.417984 54A -0.415739 55A -0.413816 56A -0.407121 57A -0.404102 58A -0.395787 59A -0.381936 60A -0.367351 61A -0.363482 62A -0.355471 63A -0.341092 64A -0.338029 65A -0.330456 66A -0.329343 67A -0.316038 68A -0.296593 69A -0.284116 70A -0.266200 71A -0.243714 72A -0.225806 73A -0.178559 Alpha Virtual: 74A -0.097643 75A -0.044721 76A -0.027503 77A -0.001523 78A 0.020691 79A 0.023684 80A 0.031929 81A 0.047509 82A 0.048582 83A 0.048702 84A 0.061633 85A 0.065752 86A 0.079670 87A 0.081620 88A 0.082968 89A 0.096060 90A 0.100481 91A 0.115225 92A 0.115326 93A 0.137952 94A 0.141053 95A 0.146673 96A 0.180884 97A 0.181901 98A 0.188353 99A 0.193947 100A 0.228140 101A 0.229545 102A 0.243609 103A 0.249410 104A 0.255851 105A 0.275128 106A 0.275670 107A 0.280133 108A 0.282260 109A 0.289477 110A 0.293862 111A 0.301561 112A 0.307454 113A 0.311674 114A 0.328971 115A 0.345213 116A 0.364202 117A 0.364617 118A 0.371393 119A 0.375082 120A 0.376266 121A 0.376412 122A 0.381247 123A 0.386419 124A 0.390931 125A 0.394346 126A 0.397409 127A 0.402402 128A 0.404314 129A 0.419127 130A 0.419201 131A 0.419398 132A 0.422791 133A 0.423143 134A 0.426415 135A 0.437370 136A 0.442196 137A 0.448334 138A 0.452889 139A 0.456756 140A 0.459169 141A 0.459536 142A 0.463574 143A 0.471576 144A 0.478055 145A 0.478098 146A 0.479742 147A 0.480760 148A 0.482279 149A 0.485478 150A 0.494099 151A 0.495453 152A 0.513733 153A 0.518427 154A 0.523427 155A 0.531249 156A 0.536642 157A 0.559942 158A 0.579046 159A 0.579562 160A 0.590426 161A 0.592006 162A 0.604251 163A 0.605877 164A 0.606850 165A 0.611028 166A 0.616832 167A 0.620913 168A 0.621564 169A 0.634329 170A 0.634807 171A 0.644589 172A 0.645037 173A 0.655262 174A 0.666879 175A 0.669238 176A 0.676766 177A 0.677199 178A 0.706648 179A 0.712998 180A 0.714117 181A 0.714958 182A 0.728077 183A 0.739871 184A 0.754059 185A 0.758852 186A 0.762888 187A 0.778019 188A 0.778081 189A 0.789295 190A 0.791478 191A 0.797263 192A 0.811483 193A 0.815017 194A 0.828782 195A 0.830015 196A 0.843707 197A 0.845728 198A 0.847078 199A 0.880800 200A 0.897116 201A 0.897493 202A 0.915450 203A 0.920790 204A 0.925793 205A 0.937554 206A 0.957941 207A 0.961077 208A 0.964555 209A 0.965979 210A 0.968998 211A 0.985508 212A 1.003602 213A 1.011043 214A 1.026838 215A 1.030209 216A 1.033606 217A 1.044040 218A 1.052571 219A 1.054319 220A 1.055015 221A 1.059583 222A 1.073968 223A 1.075505 224A 1.076595 225A 1.084405 226A 1.100019 227A 1.100283 228A 1.120760 229A 1.132139 230A 1.135274 231A 1.136398 232A 1.145031 233A 1.153482 234A 1.174408 235A 1.183110 236A 1.196338 237A 1.204404 238A 1.230174 239A 1.235908 240A 1.278886 241A 1.282319 242A 1.305823 243A 1.320872 244A 1.327584 245A 1.349144 246A 1.376252 247A 1.392309 248A 1.398889 249A 1.399322 250A 1.407094 251A 1.427518 252A 1.434490 253A 1.435400 254A 1.450654 255A 1.460887 256A 1.471124 257A 1.475330 258A 1.488198 259A 1.492901 260A 1.494208 261A 1.502607 262A 1.506861 263A 1.522568 264A 1.526551 265A 1.534146 266A 1.543350 267A 1.543760 268A 1.547624 269A 1.547673 270A 1.570812 271A 1.577010 272A 1.585625 273A 1.598809 274A 1.600868 275A 1.626975 276A 1.632260 277A 1.648565 278A 1.666017 279A 1.692769 280A 1.696109 281A 1.697000 282A 1.706430 283A 1.717915 284A 1.724448 285A 1.726159 286A 1.730688 287A 1.730904 288A 1.736864 289A 1.774870 290A 1.785047 291A 1.791628 292A 1.793942 293A 1.804941 294A 1.816098 295A 1.818476 296A 1.820491 297A 1.835830 298A 1.840388 299A 1.854767 300A 1.873984 301A 1.874407 302A 1.875857 303A 1.877099 304A 1.881302 305A 1.885974 306A 1.907044 307A 1.913719 308A 1.921721 309A 1.921941 310A 1.925698 311A 1.926639 312A 1.935267 313A 1.939401 314A 1.945274 315A 1.954900 316A 1.972598 317A 1.994195 318A 2.000663 319A 2.006004 320A 2.013703 321A 2.030280 322A 2.057416 323A 2.083013 324A 2.090449 325A 2.092596 326A 2.097971 327A 2.121690 328A 2.140884 329A 2.154941 330A 2.155729 331A 2.172094 332A 2.197360 333A 2.207362 334A 2.215755 335A 2.225308 336A 2.233620 337A 2.244941 338A 2.264400 339A 2.269131 340A 2.272535 341A 2.277117 342A 2.280547 343A 2.293897 344A 2.332838 345A 2.357338 346A 2.391538 347A 2.393727 348A 2.408114 349A 2.426494 350A 2.430749 351A 2.457432 352A 2.459757 353A 2.468364 354A 2.515841 355A 2.519526 356A 2.533566 357A 2.534808 358A 2.551315 359A 2.561640 360A 2.586948 361A 2.588301 362A 2.597594 363A 2.597694 364A 2.606794 365A 2.611553 366A 2.617151 367A 2.622238 368A 2.633494 369A 2.640033 370A 2.644783 371A 2.660433 372A 2.667912 373A 2.671166 374A 2.673724 375A 2.683654 376A 2.688621 377A 2.688697 378A 2.693603 379A 2.695626 380A 2.699300 381A 2.700811 382A 2.702810 383A 2.734633 384A 2.747779 385A 2.748179 386A 2.760373 387A 2.770861 388A 2.775784 389A 2.782382 390A 2.784646 391A 2.788655 392A 2.808310 393A 2.823626 394A 2.855176 395A 2.860044 396A 2.867456 397A 2.872852 398A 2.909713 399A 2.917665 400A 2.921795 401A 2.936544 402A 2.950942 403A 2.958165 404A 2.992876 405A 2.998526 406A 3.031687 407A 3.056072 408A 3.068470 409A 3.073659 410A 3.159858 411A 3.160440 412A 3.166256 413A 3.196490 414A 3.200073 415A 3.235709 416A 3.291509 417A 3.296893 418A 3.315405 419A 3.350728 420A 3.354340 421A 3.356591 422A 3.358408 423A 3.379705 424A 3.398469 425A 3.413734 426A 3.449405 427A 3.453169 428A 3.480121 429A 3.482988 430A 3.503802 431A 3.530665 432A 3.574038 433A 3.586285 434A 3.614454 435A 3.626111 436A 3.632019 437A 3.636947 438A 3.658879 439A 3.675160 440A 3.676608 441A 4.003927 442A 4.004503 443A 4.018846 444A 4.022094 445A 4.161156 446A 4.166637 447A 4.173409 448A 4.212081 449A 4.223652 450A 4.224793 451A 4.254888 452A 4.385067 453A 4.622870 454A 4.791960 455A 4.797663 456A 4.805572 457A 4.825444 458A 4.829854 459A 23.391688 460A 23.545084 461A 23.690447 462A 23.773826 463A 23.803848 464A 23.815462 465A 23.861201 466A 23.890914 467A 23.891119 468A 23.921981 469A 23.975143 470A 23.982973 471A 24.089809 472A 24.098482 473A 24.104503 474A 24.121593 475A 24.137049 476A 24.142960 477A 24.157718 478A 24.158062 479A 24.204740 480A 24.205190 Beta Occupied: 1A -10.189398 2A -10.189391 3A -10.189048 4A -10.189036 5A -10.188551 6A -10.188549 7A -10.188194 8A -10.188194 9A -10.179646 10A -10.179635 11A -10.179290 12A -10.179290 13A -10.179279 14A -10.179276 15A -10.178780 16A -10.178779 17A -10.178660 18A -10.178660 19A -10.178107 20A -10.178107 21A -10.177830 22A -10.177830 23A -0.893336 24A -0.878635 25A -0.855508 26A -0.824182 27A -0.798071 28A -0.785259 29A -0.783060 30A -0.759857 31A -0.742635 32A -0.728978 33A -0.691947 34A -0.673511 35A -0.627257 36A -0.623805 37A -0.610998 38A -0.599610 39A -0.593053 40A -0.576925 41A -0.527107 42A -0.525694 43A -0.522986 44A -0.496535 45A -0.485231 46A -0.471643 47A -0.460953 48A -0.455814 49A -0.454746 50A -0.439417 51A -0.431759 52A -0.425704 53A -0.417984 54A -0.415739 55A -0.413816 56A -0.407121 57A -0.404102 58A -0.395787 59A -0.381936 60A -0.367351 61A -0.363482 62A -0.355471 63A -0.341092 64A -0.338029 65A -0.330456 66A -0.329343 67A -0.316038 68A -0.296593 69A -0.284116 70A -0.266200 71A -0.243714 72A -0.225806 73A -0.178559 Beta Virtual: 74A -0.097643 75A -0.044721 76A -0.027503 77A -0.001523 78A 0.020691 79A 0.023684 80A 0.031929 81A 0.047509 82A 0.048582 83A 0.048702 84A 0.061633 85A 0.065752 86A 0.079670 87A 0.081620 88A 0.082968 89A 0.096060 90A 0.100481 91A 0.115225 92A 0.115326 93A 0.137952 94A 0.141053 95A 0.146673 96A 0.180884 97A 0.181901 98A 0.188353 99A 0.193947 100A 0.228140 101A 0.229545 102A 0.243609 103A 0.249410 104A 0.255851 105A 0.275128 106A 0.275670 107A 0.280133 108A 0.282260 109A 0.289477 110A 0.293862 111A 0.301561 112A 0.307454 113A 0.311674 114A 0.328971 115A 0.345213 116A 0.364202 117A 0.364617 118A 0.371393 119A 0.375082 120A 0.376266 121A 0.376412 122A 0.381247 123A 0.386419 124A 0.390931 125A 0.394346 126A 0.397409 127A 0.402402 128A 0.404314 129A 0.419127 130A 0.419201 131A 0.419398 132A 0.422791 133A 0.423143 134A 0.426415 135A 0.437370 136A 0.442196 137A 0.448334 138A 0.452889 139A 0.456756 140A 0.459169 141A 0.459536 142A 0.463574 143A 0.471576 144A 0.478055 145A 0.478098 146A 0.479742 147A 0.480760 148A 0.482279 149A 0.485478 150A 0.494099 151A 0.495453 152A 0.513733 153A 0.518427 154A 0.523427 155A 0.531249 156A 0.536642 157A 0.559942 158A 0.579046 159A 0.579562 160A 0.590426 161A 0.592006 162A 0.604251 163A 0.605877 164A 0.606850 165A 0.611028 166A 0.616832 167A 0.620913 168A 0.621564 169A 0.634329 170A 0.634807 171A 0.644589 172A 0.645037 173A 0.655262 174A 0.666879 175A 0.669238 176A 0.676766 177A 0.677199 178A 0.706648 179A 0.712998 180A 0.714117 181A 0.714958 182A 0.728077 183A 0.739871 184A 0.754059 185A 0.758852 186A 0.762888 187A 0.778019 188A 0.778081 189A 0.789295 190A 0.791478 191A 0.797263 192A 0.811483 193A 0.815017 194A 0.828782 195A 0.830015 196A 0.843707 197A 0.845728 198A 0.847078 199A 0.880800 200A 0.897116 201A 0.897493 202A 0.915450 203A 0.920790 204A 0.925793 205A 0.937554 206A 0.957941 207A 0.961077 208A 0.964555 209A 0.965979 210A 0.968998 211A 0.985508 212A 1.003602 213A 1.011043 214A 1.026838 215A 1.030209 216A 1.033606 217A 1.044040 218A 1.052571 219A 1.054319 220A 1.055015 221A 1.059583 222A 1.073968 223A 1.075505 224A 1.076595 225A 1.084405 226A 1.100019 227A 1.100283 228A 1.120760 229A 1.132139 230A 1.135274 231A 1.136398 232A 1.145031 233A 1.153482 234A 1.174408 235A 1.183110 236A 1.196338 237A 1.204404 238A 1.230174 239A 1.235908 240A 1.278886 241A 1.282319 242A 1.305823 243A 1.320872 244A 1.327584 245A 1.349144 246A 1.376252 247A 1.392309 248A 1.398889 249A 1.399322 250A 1.407094 251A 1.427518 252A 1.434490 253A 1.435400 254A 1.450654 255A 1.460887 256A 1.471124 257A 1.475330 258A 1.488198 259A 1.492901 260A 1.494208 261A 1.502607 262A 1.506861 263A 1.522568 264A 1.526551 265A 1.534146 266A 1.543350 267A 1.543760 268A 1.547624 269A 1.547673 270A 1.570812 271A 1.577010 272A 1.585625 273A 1.598809 274A 1.600868 275A 1.626975 276A 1.632260 277A 1.648565 278A 1.666017 279A 1.692769 280A 1.696109 281A 1.697000 282A 1.706430 283A 1.717915 284A 1.724448 285A 1.726159 286A 1.730688 287A 1.730904 288A 1.736864 289A 1.774870 290A 1.785047 291A 1.791628 292A 1.793942 293A 1.804941 294A 1.816098 295A 1.818476 296A 1.820491 297A 1.835830 298A 1.840388 299A 1.854767 300A 1.873984 301A 1.874407 302A 1.875857 303A 1.877099 304A 1.881302 305A 1.885974 306A 1.907044 307A 1.913719 308A 1.921721 309A 1.921941 310A 1.925698 311A 1.926639 312A 1.935267 313A 1.939401 314A 1.945274 315A 1.954900 316A 1.972598 317A 1.994195 318A 2.000663 319A 2.006004 320A 2.013703 321A 2.030280 322A 2.057416 323A 2.083013 324A 2.090449 325A 2.092596 326A 2.097971 327A 2.121690 328A 2.140884 329A 2.154941 330A 2.155729 331A 2.172094 332A 2.197360 333A 2.207362 334A 2.215755 335A 2.225308 336A 2.233620 337A 2.244941 338A 2.264400 339A 2.269131 340A 2.272535 341A 2.277117 342A 2.280547 343A 2.293897 344A 2.332838 345A 2.357338 346A 2.391538 347A 2.393727 348A 2.408114 349A 2.426494 350A 2.430749 351A 2.457432 352A 2.459757 353A 2.468364 354A 2.515841 355A 2.519526 356A 2.533566 357A 2.534808 358A 2.551315 359A 2.561640 360A 2.586948 361A 2.588301 362A 2.597594 363A 2.597694 364A 2.606794 365A 2.611553 366A 2.617151 367A 2.622238 368A 2.633494 369A 2.640033 370A 2.644783 371A 2.660433 372A 2.667912 373A 2.671166 374A 2.673724 375A 2.683654 376A 2.688621 377A 2.688697 378A 2.693603 379A 2.695626 380A 2.699300 381A 2.700811 382A 2.702810 383A 2.734633 384A 2.747779 385A 2.748179 386A 2.760373 387A 2.770861 388A 2.775784 389A 2.782382 390A 2.784646 391A 2.788655 392A 2.808310 393A 2.823626 394A 2.855176 395A 2.860044 396A 2.867456 397A 2.872852 398A 2.909713 399A 2.917665 400A 2.921795 401A 2.936544 402A 2.950942 403A 2.958165 404A 2.992876 405A 2.998526 406A 3.031687 407A 3.056072 408A 3.068470 409A 3.073659 410A 3.159858 411A 3.160440 412A 3.166256 413A 3.196490 414A 3.200073 415A 3.235709 416A 3.291509 417A 3.296893 418A 3.315405 419A 3.350728 420A 3.354340 421A 3.356591 422A 3.358408 423A 3.379705 424A 3.398469 425A 3.413734 426A 3.449405 427A 3.453169 428A 3.480121 429A 3.482988 430A 3.503802 431A 3.530665 432A 3.574038 433A 3.586285 434A 3.614454 435A 3.626111 436A 3.632019 437A 3.636947 438A 3.658879 439A 3.675160 440A 3.676608 441A 4.003927 442A 4.004503 443A 4.018846 444A 4.022094 445A 4.161156 446A 4.166637 447A 4.173409 448A 4.212081 449A 4.223652 450A 4.224793 451A 4.254888 452A 4.385067 453A 4.622870 454A 4.791960 455A 4.797663 456A 4.805572 457A 4.825444 458A 4.829854 459A 23.391688 460A 23.545084 461A 23.690447 462A 23.773826 463A 23.803848 464A 23.815462 465A 23.861201 466A 23.890914 467A 23.891119 468A 23.921981 469A 23.975143 470A 23.982973 471A 24.089809 472A 24.098482 473A 24.104503 474A 24.121593 475A 24.137049 476A 24.142960 477A 24.157718 478A 24.158062 479A 24.204740 480A 24.205190 Final Occupation by Irrep: A DOCC [ 73 ] SOCC [ 0 ] @DF-UKS Final Energy: -846.98948686774202 => Energetics <= Nuclear Repulsion Energy = 1494.1427803110193508 One-Electron Energy = -4109.9404616941010318 Two-Electron Energy = 1869.8554646353804856 DFT Exchange-Correlation Energy = -101.0472701200404373 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -846.9894868677419026 UHF NO Occupations: HONO-2 : 71 A 2.0000000 HONO-1 : 72 A 2.0000000 HONO-0 : 73 A 2.0000000 LUNO+0 : 74 A 0.0000000 LUNO+1 : 75 A 0.0000000 LUNO+2 : 76 A 0.0000000 LUNO+3 : 77 A 0.0000000 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: -0.0001 Y: 0.0000 Z: 0.0000 Total: 0.0001 *** tstop() called on gold62.cluster.local at Thu Apr 28 07:25:37 2022 Module time: user time = 5936.66 seconds = 98.94 minutes system time = 200.11 seconds = 3.34 minutes total time = 311 seconds = 5.18 minutes Total time: user time = 5936.66 seconds = 98.94 minutes system time = 200.11 seconds = 3.34 minutes total time = 311 seconds = 5.18 minutes *** tstart() called on gold62.cluster.local *** at Thu Apr 28 07:25:37 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.716916593576 6.108045098172 0.000000056993 12.000000000000 C 0.714786020581 6.108045098172 0.000000056993 12.000000000000 C -0.714786073010 -6.108045194672 0.000000056993 12.000000000000 C 0.716917489790 -6.108045189419 -0.000000259316 12.000000000000 C -1.409352009533 4.935163362982 -0.000061122840 12.000000000000 C 1.407505119599 4.935303952075 -0.000158293391 12.000000000000 C -1.407505172027 -4.935304048574 0.000158407376 12.000000000000 C 1.409351935260 -4.935162460918 0.000061187893 12.000000000000 C -1.406576834816 2.464157957459 -0.000031216053 12.000000000000 C 1.405537036784 2.464354561332 -0.000157972592 12.000000000000 C -1.405537089212 -2.464354657831 0.000158086578 12.000000000000 C 1.406576782388 -2.464158053958 0.000031330039 12.000000000000 C -1.406499989011 -0.000117608401 0.000082798928 12.000000000000 C 1.406499620985 0.000117458572 -0.000083632336 12.000000000000 C -0.727555675897 3.672662908309 -0.000172992409 12.000000000000 C 0.726077788215 3.672637266468 -0.000105377650 12.000000000000 C -0.726077840644 -3.672637362967 0.000105491635 12.000000000000 C 0.727555623469 -3.672663004808 0.000173106395 12.000000000000 C -0.727880006110 1.224515848171 -0.000077469953 12.000000000000 C 0.727341077681 1.224499994961 -0.000028400790 12.000000000000 C -0.727341130110 -1.224500091460 0.000028514776 12.000000000000 C 0.727879953681 -1.224515944670 0.000077583939 12.000000000000 H -1.246466207148 7.054051572777 0.000273370515 1.007825032230 H 1.244201704221 7.054127110834 0.000150652336 1.007825032230 H -1.244200808007 -7.054127202081 -0.000150854659 1.007825032230 H 1.246467418959 -7.054051610694 -0.000272625444 1.007825032230 H -2.494391965606 4.934461285139 0.000122284408 1.007825032230 H 2.492563895390 4.935201442600 -0.000399787360 1.007825032230 H -2.492563947818 -4.935201539099 0.000399901345 1.007825032230 H 2.494391891333 -4.934460383075 -0.000122219355 1.007825032230 H -2.492384109869 2.464282798043 0.000305310423 1.007825032230 H 2.491336248859 2.465367168724 -0.000433400062 1.007825032230 H -2.491337249929 -2.465367270476 0.000433830356 1.007825032230 H 2.492382771356 -2.464281954562 -0.000305876455 1.007825032230 H -2.492203242531 -0.000599063628 0.000405080787 1.007825032230 H 2.492203190103 0.000598967129 -0.000404966801 1.007825032230 Nuclear repulsion = 1494.142780311019351 ==> 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: 20 Integrals threads: 20 Memory [MiB]: 375 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 = 740369 Total Blocks = 5472 Max Points = 256 Max Functions = 296 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000036166076 0.000080403295 -0.000020203215 2 -0.000049281349 0.000044464942 0.000006012459 3 0.000048467700 -0.000044646839 -0.000005951821 4 -0.000035558996 -0.000080791038 0.000020086588 5 0.000035461160 -0.000028054476 -0.000003476401 6 -0.000049280830 -0.000088608913 0.000003699638 7 0.000049265213 0.000088631746 -0.000003705390 8 -0.000035644199 0.000029010318 0.000003510843 9 0.000150236964 0.000045513768 -0.000003392553 10 -0.000155233141 -0.000036830335 0.000005063002 11 0.000155762134 0.000036864574 -0.000005096840 12 -0.000149444964 -0.000045649866 0.000003420085 13 0.000195529596 0.000041686877 -0.000003876011 14 -0.000196057144 -0.000041745910 0.000003652851 15 -0.000144938031 0.000033970822 -0.000028737017 16 0.000144545289 -0.000044337539 0.000030369065 17 -0.000144279082 0.000044162217 -0.000030387057 18 0.000145377568 -0.000034279600 0.000028740569 19 -0.000229720515 0.000033001141 -0.000030941143 20 0.000228979194 -0.000038307441 0.000031066681 21 -0.000228432471 0.000038217875 -0.000030971304 22 0.000230328934 -0.000032867976 0.000031036351 23 -0.000005307437 -0.000008990005 0.000006511328 24 -0.000001755342 -0.000008662532 0.000006661024 25 0.000001966982 0.000008906489 -0.000006679837 26 0.000005347113 0.000008879973 -0.000006458985 27 -0.000025752329 -0.000036131916 0.000006330085 28 0.000036753725 -0.000009713418 -0.000010682891 29 -0.000036872666 0.000009716661 0.000010681153 30 0.000025613051 0.000036080240 -0.000006338787 31 -0.000061459312 -0.000023393216 0.000013050886 32 0.000055425379 0.000017855246 -0.000011444062 33 -0.000056361711 -0.000017856570 0.000011464745 34 0.000060314881 0.000023497806 -0.000013074798 35 -0.000055983867 -0.000020767699 0.000012452350 36 0.000055822409 0.000020771195 -0.000012391615 *** tstop() called on gold62.cluster.local at Thu Apr 28 07:26:29 2022 Module time: user time = 793.16 seconds = 13.22 minutes system time = 21.55 seconds = 0.36 minutes total time = 52 seconds = 0.87 minutes Total time: user time = 6729.87 seconds = 112.16 minutes system time = 221.67 seconds = 3.69 minutes total time = 363 seconds = 6.05 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 0.0000361661 0.0000804033 -0.0000202032 -0.0000492813 0.0000444649 0.0000060125 0.0000484677 -0.0000446468 -0.0000059518 -0.0000355590 -0.0000807910 0.0000200866 0.0000354612 -0.0000280545 -0.0000034764 -0.0000492808 -0.0000886089 0.0000036996 0.0000492652 0.0000886317 -0.0000037054 -0.0000356442 0.0000290103 0.0000035108 0.0001502370 0.0000455138 -0.0000033926 -0.0001552331 -0.0000368303 0.0000050630 0.0001557621 0.0000368646 -0.0000050968 -0.0001494450 -0.0000456499 0.0000034201 0.0001955296 0.0000416869 -0.0000038760 -0.0001960571 -0.0000417459 0.0000036529 -0.0001449380 0.0000339708 -0.0000287370 0.0001445453 -0.0000443375 0.0000303691 -0.0001442791 0.0000441622 -0.0000303871 0.0001453776 -0.0000342796 0.0000287406 -0.0002297205 0.0000330011 -0.0000309411 0.0002289792 -0.0000383074 0.0000310667 -0.0002284325 0.0000382179 -0.0000309713 0.0002303289 -0.0000328680 0.0000310364 -0.0000053074 -0.0000089900 0.0000065113 -0.0000017553 -0.0000086625 0.0000066610 0.0000019670 0.0000089065 -0.0000066798 0.0000053471 0.0000088800 -0.0000064590 -0.0000257523 -0.0000361319 0.0000063301 0.0000367537 -0.0000097134 -0.0000106829 -0.0000368727 0.0000097167 0.0000106812 0.0000256131 0.0000360802 -0.0000063388 -0.0000614593 -0.0000233932 0.0000130509 0.0000554254 0.0000178552 -0.0000114441 -0.0000563617 -0.0000178566 0.0000114647 0.0000603149 0.0000234978 -0.0000130748 -0.0000559839 -0.0000207677 0.0000124524 0.0000558224 0.0000207712 -0.0000123916 Previous optimization step data not found. Starting new optimization. ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,X) = -1.354776 -0.716917 R(1,Y) = 11.542532 6.108045 R(1,Z) = 0.000000 0.000000 R(2,X) = 1.350750 0.714786 R(2,Y) = 11.542532 6.108045 R(2,Z) = 0.000000 0.000000 R(3,X) = -1.350750 -0.714786 R(3,Y) = -11.542533 -6.108045 R(3,Z) = 0.000000 0.000000 R(4,X) = 1.354778 0.716917 R(4,Y) = -11.542533 -6.108045 R(4,Z) = -0.000000 -0.000000 R(5,X) = -2.663289 -1.409352 R(5,Y) = 9.326107 4.935163 R(5,Z) = -0.000116 -0.000061 R(6,X) = 2.659799 1.407505 R(6,Y) = 9.326373 4.935304 R(6,Z) = -0.000299 -0.000158 R(7,X) = -2.659799 -1.407505 R(7,Y) = -9.326373 -4.935304 R(7,Z) = 0.000299 0.000158 R(8,X) = 2.663289 1.409352 R(8,Y) = -9.326105 -4.935162 R(8,Z) = 0.000116 0.000061 R(9,X) = -2.658045 -1.406577 R(9,Y) = 4.656584 2.464158 R(9,Z) = -0.000059 -0.000031 R(10,X) = 2.656080 1.405537 R(10,Y) = 4.656955 2.464355 R(10,Z) = -0.000299 -0.000158 R(11,X) = -2.656080 -1.405537 R(11,Y) = -4.656955 -2.464355 R(11,Z) = 0.000299 0.000158 R(12,X) = 2.658045 1.406577 R(12,Y) = -4.656584 -2.464158 R(12,Z) = 0.000059 0.000031 R(13,X) = -2.657900 -1.406500 R(13,Y) = -0.000222 -0.000118 R(13,Z) = 0.000156 0.000083 R(14,X) = 2.657899 1.406500 R(14,Y) = 0.000222 0.000117 R(14,Z) = -0.000158 -0.000084 R(15,X) = -1.374881 -0.727556 R(15,Y) = 6.940327 3.672663 R(15,Z) = -0.000327 -0.000173 R(16,X) = 1.372088 0.726078 R(16,Y) = 6.940279 3.672637 R(16,Z) = -0.000199 -0.000105 R(17,X) = -1.372088 -0.726078 R(17,Y) = -6.940279 -3.672637 R(17,Z) = 0.000199 0.000105 R(18,X) = 1.374881 0.727556 R(18,Y) = -6.940327 -3.672663 R(18,Z) = 0.000327 0.000173 R(19,X) = -1.375494 -0.727880 R(19,Y) = 2.314000 1.224516 R(19,Z) = -0.000146 -0.000077 R(20,X) = 1.374475 0.727341 R(20,Y) = 2.313970 1.224500 R(20,Z) = -0.000054 -0.000028 R(21,X) = -1.374476 -0.727341 R(21,Y) = -2.313970 -1.224500 R(21,Z) = 0.000054 0.000029 R(22,X) = 1.375494 0.727880 R(22,Y) = -2.314000 -1.224516 R(22,Z) = 0.000147 0.000078 R(23,X) = -2.355480 -1.246466 R(23,Y) = 13.330226 7.054052 R(23,Z) = 0.000517 0.000273 R(24,X) = 2.351200 1.244202 R(24,Y) = 13.330368 7.054127 R(24,Z) = 0.000285 0.000151 R(25,X) = -2.351199 -1.244201 R(25,Y) = -13.330368 -7.054127 R(25,Z) = -0.000285 -0.000151 R(26,X) = 2.355482 1.246467 R(26,Y) = -13.330226 -7.054052 R(26,Z) = -0.000515 -0.000273 R(27,X) = -4.713718 -2.494392 R(27,Y) = 9.324780 4.934461 R(27,Z) = 0.000231 0.000122 R(28,X) = 4.710263 2.492564 R(28,Y) = 9.326179 4.935201 R(28,Z) = -0.000755 -0.000400 R(29,X) = -4.710263 -2.492564 R(29,Y) = -9.326179 -4.935202 R(29,Z) = 0.000756 0.000400 R(30,X) = 4.713718 2.494392 R(30,Y) = -9.324779 -4.934460 R(30,Z) = -0.000231 -0.000122 R(31,X) = -4.709923 -2.492384 R(31,Y) = 4.656820 2.464283 R(31,Z) = 0.000577 0.000305 R(32,X) = 4.707943 2.491336 R(32,Y) = 4.658869 2.465367 R(32,Z) = -0.000819 -0.000433 R(33,X) = -4.707945 -2.491337 R(33,Y) = -4.658869 -2.465367 R(33,Z) = 0.000820 0.000434 R(34,X) = 4.709921 2.492383 R(34,Y) = -4.656818 -2.464282 R(34,Z) = -0.000578 -0.000306 R(35,X) = -4.709582 -2.492203 R(35,Y) = -0.001132 -0.000599 R(35,Z) = 0.000765 0.000405 R(36,X) = 4.709581 2.492203 R(36,Y) = 0.001132 0.000599 R(36,Z) = -0.000765 -0.000405 Current energy : -846.9894868677 Using model Hessian from Lindh (1995). - 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 -179.999087 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 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.05862 Projected energy change by RFO approximation: 0.0000970343 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,X) = -0.716917 -0.000298 0.006799 -0.710118 2 R(1,Y) = 6.108045 -0.000662 0.000682 6.108728 3 R(1,Z) = 0.000000 0.000166 0.000875 0.000875 4 R(2,X) = 0.714786 0.000406 0.006808 0.721594 5 R(2,Y) = 6.108045 -0.000366 -0.000726 6.107319 6 R(2,Z) = 0.000000 -0.000050 0.001194 0.001194 7 R(3,X) = -0.714786 -0.000399 -0.006808 -0.721594 8 R(3,Y) = -6.108045 0.000368 0.000731 -6.107314 9 R(3,Z) = 0.000000 0.000049 -0.001194 -0.001194 10 R(4,X) = 0.716917 0.000293 -0.006799 0.710118 11 R(4,Y) = -6.108045 0.000666 -0.000678 -6.108723 12 R(4,Z) = -0.000000 -0.000165 -0.000874 -0.000874 13 R(5,X) = -1.409352 -0.000292 0.005527 -1.403825 14 R(5,Y) = 4.935163 0.000231 0.001474 4.936638 15 R(5,Z) = -0.000061 0.000029 0.000543 0.000482 16 R(6,X) = 1.407505 0.000406 0.005562 1.413067 17 R(6,Y) = 4.935304 0.000730 -0.001396 4.933908 18 R(6,Z) = -0.000158 -0.000030 0.001423 0.001264 19 R(7,X) = -1.407505 -0.000406 -0.005562 -1.413067 20 R(7,Y) = -4.935304 -0.000730 0.001402 -4.933903 21 R(7,Z) = 0.000158 0.000031 -0.001422 -0.001264 22 R(8,X) = 1.409352 0.000294 -0.005526 1.403825 23 R(8,Y) = -4.935162 -0.000239 -0.001470 -4.936633 24 R(8,Z) = 0.000061 -0.000029 -0.000543 -0.000481 25 R(9,X) = -1.406577 -0.001238 0.002784 -1.403793 26 R(9,Y) = 2.464158 -0.000375 0.001457 2.465615 27 R(9,Z) = -0.000031 0.000028 0.000039 0.000008 28 R(10,X) = 1.405537 0.001279 0.002840 1.408377 29 R(10,Y) = 2.464355 0.000303 -0.001446 2.462909 30 R(10,Z) = -0.000158 -0.000042 0.001008 0.000850 31 R(11,X) = -1.405537 -0.001283 -0.002839 -1.408376 32 R(11,Y) = -2.464355 -0.000304 0.001451 -2.462904 33 R(11,Z) = 0.000158 0.000042 -0.001007 -0.000849 34 R(12,X) = 1.406577 0.001231 -0.002782 1.403794 35 R(12,Y) = -2.464158 0.000376 -0.001452 -2.465610 36 R(12,Z) = 0.000031 -0.000028 -0.000038 -0.000007 37 R(13,X) = -1.406500 -0.001611 -0.000066 -1.406566 38 R(13,Y) = -0.000118 -0.000343 0.001468 0.001350 39 R(13,Z) = 0.000083 0.000032 -0.000525 -0.000442 40 R(14,X) = 1.406500 0.001615 0.000068 1.406568 41 R(14,Y) = 0.000117 0.000344 -0.001463 -0.001345 42 R(14,Z) = -0.000084 -0.000030 0.000529 0.000445 43 R(15,X) = -0.727556 0.001194 0.004193 -0.723363 44 R(15,Y) = 3.672663 -0.000280 0.000719 3.673382 45 R(15,Z) = -0.000173 0.000237 0.000672 0.000499 46 R(16,X) = 0.726078 -0.001191 0.004134 0.730211 47 R(16,Y) = 3.672637 0.000365 -0.000683 3.671955 48 R(16,Z) = -0.000105 -0.000250 0.000891 0.000785 49 R(17,X) = -0.726078 0.001189 -0.004133 -0.730211 50 R(17,Y) = -3.672637 -0.000364 0.000688 -3.671950 51 R(17,Z) = 0.000105 0.000250 -0.000890 -0.000784 52 R(18,X) = 0.727556 -0.001198 -0.004192 0.723363 53 R(18,Y) = -3.672663 0.000282 -0.000715 -3.673378 54 R(18,Z) = 0.000173 -0.000237 -0.000671 -0.000498 55 R(19,X) = -0.727880 0.001893 0.001457 -0.726423 56 R(19,Y) = 1.224516 -0.000272 0.000700 1.225216 57 R(19,Z) = -0.000077 0.000255 0.000137 0.000059 58 R(20,X) = 0.727341 -0.001886 0.001353 0.728694 59 R(20,Y) = 1.224500 0.000316 -0.000706 1.223794 60 R(20,Z) = -0.000028 -0.000256 0.000403 0.000375 61 R(21,X) = -0.727341 0.001882 -0.001352 -0.728693 62 R(21,Y) = -1.224500 -0.000315 0.000711 -1.223789 63 R(21,Z) = 0.000029 0.000255 -0.000402 -0.000373 64 R(22,X) = 0.727880 -0.001898 -0.001456 0.726424 65 R(22,Y) = -1.224516 0.000271 -0.000695 -1.225211 66 R(22,Z) = 0.000078 -0.000256 -0.000135 -0.000058 67 R(23,X) = -1.246466 0.000044 0.007824 -1.238642 68 R(23,Y) = 7.054052 0.000074 0.001263 7.055315 69 R(23,Z) = 0.000273 -0.000054 0.000354 0.000627 70 R(24,X) = 1.244202 0.000014 0.007760 1.251962 71 R(24,Y) = 7.054127 0.000071 -0.001249 7.052878 72 R(24,Z) = 0.000151 -0.000055 0.001174 0.001325 73 R(25,X) = -1.244201 -0.000016 -0.007761 -1.251961 74 R(25,Y) = -7.054127 -0.000073 0.001254 -7.052873 75 R(25,Z) = -0.000151 0.000055 -0.001174 -0.001325 76 R(26,X) = 1.246467 -0.000044 -0.007825 1.238643 77 R(26,Y) = -7.054052 -0.000073 -0.001258 -7.055310 78 R(26,Z) = -0.000273 0.000053 -0.000355 -0.000628 79 R(27,X) = -2.494392 0.000212 0.005554 -2.488838 80 R(27,Y) = 4.934461 0.000298 0.002825 4.937287 81 R(27,Z) = 0.000122 -0.000052 -0.000184 -0.000061 82 R(28,X) = 2.492564 -0.000303 0.005523 2.498086 83 R(28,Y) = 4.935201 0.000080 -0.002512 4.932689 84 R(28,Z) = -0.000400 0.000088 0.002159 0.001759 85 R(29,X) = -2.492564 0.000304 -0.005522 -2.498086 86 R(29,Y) = -4.935202 -0.000080 0.002518 -4.932684 87 R(29,Z) = 0.000400 -0.000088 -0.002158 -0.001759 88 R(30,X) = 2.494392 -0.000211 -0.005553 2.488839 89 R(30,Y) = -4.934460 -0.000297 -0.002822 -4.937282 90 R(30,Z) = -0.000122 0.000052 0.000184 0.000062 91 R(31,X) = -2.492384 0.000506 0.002850 -2.489534 92 R(31,Y) = 2.464283 0.000193 0.002780 2.467063 93 R(31,Z) = 0.000305 -0.000108 -0.000935 -0.000630 94 R(32,X) = 2.491336 -0.000457 0.002781 2.494118 95 R(32,Y) = 2.465367 -0.000147 -0.002756 2.462611 96 R(32,Z) = -0.000433 0.000094 0.001878 0.001444 97 R(33,X) = -2.491337 0.000464 -0.002779 -2.494116 98 R(33,Y) = -2.465367 0.000147 0.002761 -2.462606 99 R(33,Z) = 0.000434 -0.000094 -0.001877 -0.001443 100 R(34,X) = 2.492383 -0.000497 -0.002848 2.489535 101 R(34,Y) = -2.464282 -0.000194 -0.002776 -2.467058 102 R(34,Z) = -0.000306 0.000108 0.000937 0.000631 103 R(35,X) = -2.492203 0.000461 -0.000006 -2.492210 104 R(35,Y) = -0.000599 0.000171 0.002807 0.002208 105 R(35,Z) = 0.000405 -0.000103 -0.001472 -0.001067 106 R(36,X) = 2.492203 -0.000460 0.000008 2.492211 107 R(36,Y) = 0.000599 -0.000171 -0.002802 -0.002203 108 R(36,Z) = -0.000405 0.000102 0.001473 0.001069 --------------------------------------------------------------------------- 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 -846.98948687 -8.47e+02 2.30e-04 * 7.29e-05 o 1.48e-02 5.64e-03 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -0.7101177690 6.1087275018 0.0008746157 C 0.7215943735 6.1073187714 0.0011939686 C -0.7215940085 -6.1073137370 -0.0011937701 C 0.7101184950 -6.1087227868 -0.0008738462 C -1.4038249244 4.9366377444 0.0004822147 C 1.4130674831 4.9339076969 0.0012642205 C -1.4130667736 -4.9339025155 -0.0012635728 C 1.4038254878 -4.9366328006 -0.0004813772 C -1.4037931211 2.4656147324 0.0000078425 C 1.4083771326 2.4629087161 0.0008504084 C -1.4083759358 -2.4629036276 -0.0008489867 C 1.4037942792 -2.4656100832 -0.0000065887 C -1.4065662917 0.0013499164 -0.0004424589 C 1.4065675331 -0.0013450518 0.0004451178 C -0.7233627228 3.6733823513 0.0004993533 C 0.7302113430 3.6719545819 0.0007852643 C -0.7302105712 -3.6719495000 -0.0007841788 C 0.7233634800 -3.6733776781 -0.0004983925 C -0.7264225815 1.2252161977 0.0000592309 C 0.7286943122 1.2237942450 0.0003748422 C -0.7286933185 -1.2237892772 -0.0003731267 C 0.7264235704 -1.2252113833 -0.0000575913 H -1.2386420018 7.0553146105 0.0006273532 H 1.2519620996 7.0528784550 0.0013248785 H -1.2519614636 -7.0528734289 -0.0013248654 H 1.2386425518 -7.0553099736 -0.0006278162 H -2.4888379224 4.9372866202 -0.0000612404 H 2.4980864546 4.9326893488 0.0017592459 H -2.4980856161 -4.9326839857 -0.0017585928 H 2.4888386370 -4.9372820741 0.0000621109 H -2.4895337467 2.4670631379 -0.0006295064 H 2.4941175208 2.4626114886 0.0014443190 H -2.4941162555 -2.4626062962 -0.0014430975 H 2.4895348647 -2.4670581771 0.0006314978 H -2.4922095753 0.0022080854 -0.0010668524 H 2.4922113064 -0.0022031779 0.0010685185 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -0.710118205303 6.108725069717 0.000874025056 C 0.721593942847 6.107316339251 0.001193377965 C -0.721594444868 -6.107316217133 -0.001194360717 C 0.710118064228 -6.108725266956 -0.000874436861 C -1.403825363487 4.936635307703 0.000481624055 C 1.413067055133 4.933905260134 0.001263629823 C -1.413067212673 -4.933904990985 -0.001264163446 C 1.403825059787 -4.936635276182 -0.000481967822 C -1.403793560179 2.465612285956 0.000007251827 C 1.408376704602 2.462906269622 0.000849817707 C -1.408376374903 -2.462906093410 -0.000849577385 C 1.403793851188 -2.465612549065 -0.000007179340 C -1.406566730729 0.001347460233 -0.000443049518 C 1.406567105136 -0.001347507987 0.000444527108 C -0.723363159161 3.673379909630 0.000498762665 C 0.730210912350 3.671952140221 0.000784673629 C -0.730211007651 -3.671951970577 -0.000784769426 C 0.723363049330 -3.673380148647 -0.000498983207 C -0.726423017886 1.225213746406 0.000058640204 C 0.728693881515 1.223791793670 0.000374251548 C -0.728693754871 -1.223791738106 -0.000373717400 C 0.726423139734 -1.225213844230 -0.000058181913 H -1.238642440183 7.055312182111 0.000626762507 H 1.251961671024 7.052876026544 0.001324287819 H -1.251961902052 -7.052875912723 -0.001325456104 H 1.238642123096 -7.055312457496 -0.000628406846 H -2.488838365679 4.937284183442 -0.000061831041 H 2.498086030879 4.932686912085 0.001758655277 H -2.498086059441 -4.932686461262 -0.001759183450 H 2.488838213293 -4.937284549648 0.000061520239 H -2.489534190011 2.467060691421 -0.000630097030 H 2.494117097074 2.462609042167 0.001443728377 H -2.494116698803 -2.462608762020 -0.001443688182 H 2.489534440946 -2.467060642928 0.000630907140 H -2.492210018584 0.002205629221 -0.001067443081 H 2.492210882633 -0.002205634033 0.001067927883 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on gold62.cluster.local *** at Thu Apr 28 07:26:29 2022 => Loading Basis Set <= Name: 6-311G(D,P) Role: ORBITAL Keyword: BASIS atoms 1-22 entry C line 113 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 20 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.710118205303 6.108725069717 0.000874025056 12.000000000000 C 0.721593942847 6.107316339251 0.001193377965 12.000000000000 C -0.721594444868 -6.107316217133 -0.001194360717 12.000000000000 C 0.710118064228 -6.108725266956 -0.000874436861 12.000000000000 C -1.403825363487 4.936635307703 0.000481624055 12.000000000000 C 1.413067055133 4.933905260134 0.001263629823 12.000000000000 C -1.413067212673 -4.933904990985 -0.001264163446 12.000000000000 C 1.403825059787 -4.936635276182 -0.000481967822 12.000000000000 C -1.403793560179 2.465612285956 0.000007251827 12.000000000000 C 1.408376704602 2.462906269622 0.000849817707 12.000000000000 C -1.408376374903 -2.462906093410 -0.000849577385 12.000000000000 C 1.403793851188 -2.465612549065 -0.000007179340 12.000000000000 C -1.406566730729 0.001347460233 -0.000443049518 12.000000000000 C 1.406567105136 -0.001347507987 0.000444527108 12.000000000000 C -0.723363159161 3.673379909630 0.000498762665 12.000000000000 C 0.730210912350 3.671952140221 0.000784673629 12.000000000000 C -0.730211007651 -3.671951970577 -0.000784769426 12.000000000000 C 0.723363049330 -3.673380148647 -0.000498983207 12.000000000000 C -0.726423017886 1.225213746406 0.000058640204 12.000000000000 C 0.728693881515 1.223791793670 0.000374251548 12.000000000000 C -0.728693754871 -1.223791738106 -0.000373717400 12.000000000000 C 0.726423139734 -1.225213844230 -0.000058181913 12.000000000000 H -1.238642440183 7.055312182111 0.000626762507 1.007825032230 H 1.251961671024 7.052876026544 0.001324287819 1.007825032230 H -1.251961902052 -7.052875912723 -0.001325456104 1.007825032230 H 1.238642123096 -7.055312457496 -0.000628406846 1.007825032230 H -2.488838365679 4.937284183442 -0.000061831041 1.007825032230 H 2.498086030879 4.932686912085 0.001758655277 1.007825032230 H -2.498086059441 -4.932686461262 -0.001759183450 1.007825032230 H 2.488838213293 -4.937284549648 0.000061520239 1.007825032230 H -2.489534190011 2.467060691421 -0.000630097030 1.007825032230 H 2.494117097074 2.462609042167 0.001443728377 1.007825032230 H -2.494116698803 -2.462608762020 -0.001443688182 1.007825032230 H 2.489534440946 -2.467060642928 0.000630907140 1.007825032230 H -2.492210018584 0.002205629221 -0.001067443081 1.007825032230 H 2.492210882633 -0.002205634033 0.001067927883 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04415 B = 0.00393 C = 0.00361 [cm^-1] Rotational constants: A = 1323.57882 B = 117.69188 C = 108.08135 [MHz] Nuclear repulsion = 1494.139126621552350 Charge = 0 Multiplicity = 1 Electrons = 146 Nalpha = 73 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 = 740368 Total Blocks = 5443 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/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 23-36 entry H line 51 file /home/jj1m21/.conda/envs/dev-cspy/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/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs atoms 23-36 entry H line 32 file /home/jj1m21/.conda/envs/dev-cspy/share/psi4/basis/6-311g_d_p_.gbs Reading orbitals from file /tmp/opt_0.default.20539.180.npy, no projection. ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 20 Integrals threads: 20 Memory [MiB]: 337 Algorithm: Disk Integral Cache: NONE 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 Cached 0.9% of DFT collocation blocks in 0.034 [GiB]. Minimum eigenvalue in the overlap matrix is 4.3190573962E-05. Reciprocal condition number of the overlap matrix is 6.3305329743E-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 73 73 73 0 ------------------------------------------------------- Total 480 480 73 73 73 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -846.98946255985538 -8.46989e+02 1.19245e-05 @DF-UKS iter 1: -846.98948705765997 -2.44978e-05 6.93157e-07 DIIS @DF-UKS iter 2: -846.98948707882437 -2.11644e-08 7.32212e-07 DIIS @DF-UKS iter 3: -846.98948712997299 -5.11486e-08 3.85475e-07 DIIS @DF-UKS iter 4: -846.98948714800827 -1.80353e-08 1.19369e-07 DIIS @DF-UKS iter 5: -846.98948714957442 -1.56615e-09 3.89220e-08 DIIS @DF-UKS iter 6: -846.98948714972994 -1.55524e-10 1.65766e-08 DIIS @DF-UKS iter 7: -846.98948714976177 -3.18323e-11 5.93385e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Nalpha = 73.0000649554 ; deviation = 6.496e-05 Nbeta = 73.0000649554 ; deviation = 6.496e-05 Ntotal = 146.0001299109 ; deviation = 1.299e-04 @Spin Contamination Metric: 2.273736754E-13 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 2.273736754E-13 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -10.189398 2A -10.189391 3A -10.189047 4A -10.189036 5A -10.188552 6A -10.188551 7A -10.188195 8A -10.188195 9A -10.179649 10A -10.179639 11A -10.179288 12A -10.179288 13A -10.179278 14A -10.179275 15A -10.178772 16A -10.178771 17A -10.178652 18A -10.178652 19A -10.178098 20A -10.178098 21A -10.177820 22A -10.177820 23A -0.893331 24A -0.878631 25A -0.855507 26A -0.824182 27A -0.798059 28A -0.785254 29A -0.783050 30A -0.759852 31A -0.742633 32A -0.728976 33A -0.691943 34A -0.673499 35A -0.627241 36A -0.623799 37A -0.611016 38A -0.599625 39A -0.593068 40A -0.576909 41A -0.527096 42A -0.525701 43A -0.522967 44A -0.496551 45A -0.485217 46A -0.471633 47A -0.460970 48A -0.455825 49A -0.454757 50A -0.439405 51A -0.431762 52A -0.425714 53A -0.417997 54A -0.415747 55A -0.413810 56A -0.407097 57A -0.404079 58A -0.395783 59A -0.381946 60A -0.367350 61A -0.363466 62A -0.355488 63A -0.341059 64A -0.338044 65A -0.330485 66A -0.329343 67A -0.316020 68A -0.296581 69A -0.284114 70A -0.266193 71A -0.243718 72A -0.225803 73A -0.178556 Alpha Virtual: 74A -0.097636 75A -0.044719 76A -0.027487 77A -0.001532 78A 0.020701 79A 0.023669 80A 0.031900 81A 0.047518 82A 0.048583 83A 0.048702 84A 0.061640 85A 0.065752 86A 0.079673 87A 0.081621 88A 0.082980 89A 0.096063 90A 0.100483 91A 0.115223 92A 0.115333 93A 0.137956 94A 0.141058 95A 0.146669 96A 0.180883 97A 0.181900 98A 0.188353 99A 0.193938 100A 0.228149 101A 0.229554 102A 0.243629 103A 0.249405 104A 0.255855 105A 0.275140 106A 0.275700 107A 0.280137 108A 0.282286 109A 0.289456 110A 0.293855 111A 0.301549 112A 0.307448 113A 0.311630 114A 0.328939 115A 0.345208 116A 0.364210 117A 0.364628 118A 0.371392 119A 0.375090 120A 0.376270 121A 0.376407 122A 0.381249 123A 0.386419 124A 0.390928 125A 0.394347 126A 0.397410 127A 0.402419 128A 0.404315 129A 0.419129 130A 0.419208 131A 0.419400 132A 0.422802 133A 0.423150 134A 0.426424 135A 0.437381 136A 0.442213 137A 0.448335 138A 0.452893 139A 0.456768 140A 0.459158 141A 0.459551 142A 0.463573 143A 0.471563 144A 0.478074 145A 0.478092 146A 0.479724 147A 0.480768 148A 0.482281 149A 0.485488 150A 0.494103 151A 0.495450 152A 0.513722 153A 0.518432 154A 0.523432 155A 0.531243 156A 0.536645 157A 0.559948 158A 0.579047 159A 0.579569 160A 0.590433 161A 0.592007 162A 0.604255 163A 0.605866 164A 0.606855 165A 0.611028 166A 0.616828 167A 0.620916 168A 0.621573 169A 0.634326 170A 0.634803 171A 0.644589 172A 0.645038 173A 0.655262 174A 0.666881 175A 0.669232 176A 0.676782 177A 0.677215 178A 0.706652 179A 0.712988 180A 0.714121 181A 0.714953 182A 0.728074 183A 0.739878 184A 0.754045 185A 0.758831 186A 0.762867 187A 0.778014 188A 0.778060 189A 0.789290 190A 0.791441 191A 0.797287 192A 0.811477 193A 0.815029 194A 0.828788 195A 0.830015 196A 0.843696 197A 0.845719 198A 0.847073 199A 0.880798 200A 0.897109 201A 0.897495 202A 0.915440 203A 0.920777 204A 0.925787 205A 0.937548 206A 0.957940 207A 0.961063 208A 0.964554 209A 0.965986 210A 0.968990 211A 0.985513 212A 1.003593 213A 1.011048 214A 1.026840 215A 1.030202 216A 1.033612 217A 1.044040 218A 1.052557 219A 1.054325 220A 1.055024 221A 1.059577 222A 1.073969 223A 1.075503 224A 1.076598 225A 1.084405 226A 1.100010 227A 1.100299 228A 1.120755 229A 1.132156 230A 1.135291 231A 1.136409 232A 1.145049 233A 1.153473 234A 1.174388 235A 1.183124 236A 1.196349 237A 1.204365 238A 1.230138 239A 1.235914 240A 1.278878 241A 1.282319 242A 1.305810 243A 1.320836 244A 1.327554 245A 1.349135 246A 1.376250 247A 1.392305 248A 1.398891 249A 1.399322 250A 1.407103 251A 1.427531 252A 1.434519 253A 1.435397 254A 1.450664 255A 1.460898 256A 1.471149 257A 1.475317 258A 1.488209 259A 1.492891 260A 1.494196 261A 1.502591 262A 1.506862 263A 1.522592 264A 1.526548 265A 1.534135 266A 1.543369 267A 1.543779 268A 1.547640 269A 1.547675 270A 1.570846 271A 1.577015 272A 1.585620 273A 1.598789 274A 1.600873 275A 1.627009 276A 1.632263 277A 1.648587 278A 1.666020 279A 1.692791 280A 1.696112 281A 1.697023 282A 1.706436 283A 1.717922 284A 1.724461 285A 1.726223 286A 1.730696 287A 1.730913 288A 1.736868 289A 1.774911 290A 1.785053 291A 1.791633 292A 1.793949 293A 1.804943 294A 1.816109 295A 1.818520 296A 1.820494 297A 1.835804 298A 1.840367 299A 1.854764 300A 1.873963 301A 1.874429 302A 1.875811 303A 1.877138 304A 1.881318 305A 1.885969 306A 1.907044 307A 1.913694 308A 1.921711 309A 1.921954 310A 1.925707 311A 1.926676 312A 1.935271 313A 1.939424 314A 1.945298 315A 1.954886 316A 1.972612 317A 1.994198 318A 2.000693 319A 2.005975 320A 2.013703 321A 2.030251 322A 2.057473 323A 2.083042 324A 2.090496 325A 2.092560 326A 2.097953 327A 2.121718 328A 2.140875 329A 2.154947 330A 2.155724 331A 2.172084 332A 2.197370 333A 2.207413 334A 2.215712 335A 2.225260 336A 2.233649 337A 2.244952 338A 2.264331 339A 2.269154 340A 2.272530 341A 2.277137 342A 2.280512 343A 2.293870 344A 2.332823 345A 2.357343 346A 2.391546 347A 2.393726 348A 2.408121 349A 2.426509 350A 2.430787 351A 2.457431 352A 2.459735 353A 2.468363 354A 2.515933 355A 2.519530 356A 2.533569 357A 2.534904 358A 2.551385 359A 2.561638 360A 2.586976 361A 2.588338 362A 2.597621 363A 2.597726 364A 2.606795 365A 2.611542 366A 2.617199 367A 2.622261 368A 2.633482 369A 2.640037 370A 2.644796 371A 2.660480 372A 2.667901 373A 2.671163 374A 2.673720 375A 2.683631 376A 2.688604 377A 2.688713 378A 2.693621 379A 2.695615 380A 2.699270 381A 2.700795 382A 2.702824 383A 2.734637 384A 2.747777 385A 2.748165 386A 2.760362 387A 2.770847 388A 2.775773 389A 2.782376 390A 2.784590 391A 2.788613 392A 2.808303 393A 2.823629 394A 2.855176 395A 2.860030 396A 2.867434 397A 2.872844 398A 2.909694 399A 2.917651 400A 2.921780 401A 2.936573 402A 2.951073 403A 2.958224 404A 2.992811 405A 2.998518 406A 3.031694 407A 3.056080 408A 3.068472 409A 3.073661 410A 3.159863 411A 3.160449 412A 3.166265 413A 3.196613 414A 3.200044 415A 3.235640 416A 3.291488 417A 3.296850 418A 3.315371 419A 3.350751 420A 3.354272 421A 3.356563 422A 3.358333 423A 3.379650 424A 3.398454 425A 3.413676 426A 3.449389 427A 3.453240 428A 3.480158 429A 3.483025 430A 3.503801 431A 3.530647 432A 3.574069 433A 3.586253 434A 3.614402 435A 3.626122 436A 3.632088 437A 3.636961 438A 3.658932 439A 3.675234 440A 3.676668 441A 4.003930 442A 4.004506 443A 4.018843 444A 4.022089 445A 4.161195 446A 4.166686 447A 4.173465 448A 4.212145 449A 4.223724 450A 4.224897 451A 4.254900 452A 4.385063 453A 4.622869 454A 4.791993 455A 4.797677 456A 4.805598 457A 4.825481 458A 4.829885 459A 23.391751 460A 23.545098 461A 23.690417 462A 23.774080 463A 23.803786 464A 23.815600 465A 23.861235 466A 23.890890 467A 23.891012 468A 23.921973 469A 23.975159 470A 23.982771 471A 24.089659 472A 24.098317 473A 24.104369 474A 24.121489 475A 24.136959 476A 24.142851 477A 24.157871 478A 24.158214 479A 24.204854 480A 24.205306 Beta Occupied: 1A -10.189398 2A -10.189391 3A -10.189047 4A -10.189036 5A -10.188552 6A -10.188551 7A -10.188195 8A -10.188195 9A -10.179649 10A -10.179639 11A -10.179288 12A -10.179288 13A -10.179278 14A -10.179275 15A -10.178772 16A -10.178771 17A -10.178652 18A -10.178652 19A -10.178098 20A -10.178098 21A -10.177820 22A -10.177820 23A -0.893331 24A -0.878631 25A -0.855507 26A -0.824182 27A -0.798059 28A -0.785254 29A -0.783050 30A -0.759852 31A -0.742633 32A -0.728976 33A -0.691943 34A -0.673499 35A -0.627241 36A -0.623799 37A -0.611016 38A -0.599625 39A -0.593068 40A -0.576909 41A -0.527096 42A -0.525701 43A -0.522967 44A -0.496551 45A -0.485217 46A -0.471633 47A -0.460970 48A -0.455825 49A -0.454757 50A -0.439405 51A -0.431762 52A -0.425714 53A -0.417997 54A -0.415747 55A -0.413810 56A -0.407097 57A -0.404079 58A -0.395783 59A -0.381946 60A -0.367350 61A -0.363466 62A -0.355488 63A -0.341059 64A -0.338044 65A -0.330485 66A -0.329343 67A -0.316020 68A -0.296581 69A -0.284114 70A -0.266193 71A -0.243718 72A -0.225803 73A -0.178556 Beta Virtual: 74A -0.097636 75A -0.044719 76A -0.027487 77A -0.001532 78A 0.020701 79A 0.023669 80A 0.031900 81A 0.047518 82A 0.048583 83A 0.048702 84A 0.061640 85A 0.065752 86A 0.079673 87A 0.081621 88A 0.082980 89A 0.096063 90A 0.100483 91A 0.115223 92A 0.115333 93A 0.137956 94A 0.141058 95A 0.146669 96A 0.180883 97A 0.181900 98A 0.188353 99A 0.193938 100A 0.228149 101A 0.229554 102A 0.243629 103A 0.249405 104A 0.255855 105A 0.275140 106A 0.275700 107A 0.280137 108A 0.282286 109A 0.289456 110A 0.293855 111A 0.301549 112A 0.307448 113A 0.311630 114A 0.328939 115A 0.345208 116A 0.364210 117A 0.364628 118A 0.371392 119A 0.375090 120A 0.376270 121A 0.376407 122A 0.381249 123A 0.386419 124A 0.390928 125A 0.394347 126A 0.397410 127A 0.402419 128A 0.404315 129A 0.419129 130A 0.419208 131A 0.419400 132A 0.422802 133A 0.423150 134A 0.426424 135A 0.437381 136A 0.442213 137A 0.448335 138A 0.452893 139A 0.456768 140A 0.459158 141A 0.459551 142A 0.463573 143A 0.471563 144A 0.478074 145A 0.478092 146A 0.479724 147A 0.480768 148A 0.482281 149A 0.485488 150A 0.494103 151A 0.495450 152A 0.513722 153A 0.518432 154A 0.523432 155A 0.531243 156A 0.536645 157A 0.559948 158A 0.579047 159A 0.579569 160A 0.590433 161A 0.592007 162A 0.604255 163A 0.605866 164A 0.606855 165A 0.611028 166A 0.616828 167A 0.620916 168A 0.621573 169A 0.634326 170A 0.634803 171A 0.644589 172A 0.645038 173A 0.655262 174A 0.666881 175A 0.669232 176A 0.676782 177A 0.677215 178A 0.706652 179A 0.712988 180A 0.714121 181A 0.714953 182A 0.728074 183A 0.739878 184A 0.754045 185A 0.758831 186A 0.762867 187A 0.778014 188A 0.778060 189A 0.789290 190A 0.791441 191A 0.797287 192A 0.811477 193A 0.815029 194A 0.828788 195A 0.830015 196A 0.843696 197A 0.845719 198A 0.847073 199A 0.880798 200A 0.897109 201A 0.897495 202A 0.915440 203A 0.920777 204A 0.925787 205A 0.937548 206A 0.957940 207A 0.961063 208A 0.964554 209A 0.965986 210A 0.968990 211A 0.985513 212A 1.003593 213A 1.011048 214A 1.026840 215A 1.030202 216A 1.033612 217A 1.044040 218A 1.052557 219A 1.054325 220A 1.055024 221A 1.059577 222A 1.073969 223A 1.075503 224A 1.076598 225A 1.084405 226A 1.100010 227A 1.100299 228A 1.120755 229A 1.132156 230A 1.135291 231A 1.136409 232A 1.145049 233A 1.153473 234A 1.174388 235A 1.183124 236A 1.196349 237A 1.204365 238A 1.230138 239A 1.235914 240A 1.278878 241A 1.282319 242A 1.305810 243A 1.320836 244A 1.327554 245A 1.349135 246A 1.376250 247A 1.392305 248A 1.398891 249A 1.399322 250A 1.407103 251A 1.427531 252A 1.434519 253A 1.435397 254A 1.450664 255A 1.460898 256A 1.471149 257A 1.475317 258A 1.488209 259A 1.492891 260A 1.494196 261A 1.502591 262A 1.506862 263A 1.522592 264A 1.526548 265A 1.534135 266A 1.543369 267A 1.543779 268A 1.547640 269A 1.547675 270A 1.570846 271A 1.577015 272A 1.585620 273A 1.598789 274A 1.600873 275A 1.627009 276A 1.632263 277A 1.648587 278A 1.666020 279A 1.692791 280A 1.696112 281A 1.697023 282A 1.706436 283A 1.717922 284A 1.724461 285A 1.726223 286A 1.730696 287A 1.730913 288A 1.736868 289A 1.774911 290A 1.785053 291A 1.791633 292A 1.793949 293A 1.804943 294A 1.816109 295A 1.818520 296A 1.820494 297A 1.835804 298A 1.840367 299A 1.854764 300A 1.873963 301A 1.874429 302A 1.875811 303A 1.877138 304A 1.881318 305A 1.885969 306A 1.907044 307A 1.913694 308A 1.921711 309A 1.921954 310A 1.925707 311A 1.926676 312A 1.935271 313A 1.939424 314A 1.945298 315A 1.954886 316A 1.972612 317A 1.994198 318A 2.000693 319A 2.005975 320A 2.013703 321A 2.030251 322A 2.057473 323A 2.083042 324A 2.090496 325A 2.092560 326A 2.097953 327A 2.121718 328A 2.140875 329A 2.154947 330A 2.155724 331A 2.172084 332A 2.197370 333A 2.207413 334A 2.215712 335A 2.225260 336A 2.233649 337A 2.244952 338A 2.264331 339A 2.269154 340A 2.272530 341A 2.277137 342A 2.280512 343A 2.293870 344A 2.332823 345A 2.357343 346A 2.391546 347A 2.393726 348A 2.408121 349A 2.426509 350A 2.430787 351A 2.457431 352A 2.459735 353A 2.468363 354A 2.515933 355A 2.519530 356A 2.533569 357A 2.534904 358A 2.551385 359A 2.561638 360A 2.586976 361A 2.588338 362A 2.597621 363A 2.597726 364A 2.606795 365A 2.611542 366A 2.617199 367A 2.622261 368A 2.633482 369A 2.640037 370A 2.644796 371A 2.660480 372A 2.667901 373A 2.671163 374A 2.673720 375A 2.683631 376A 2.688604 377A 2.688713 378A 2.693621 379A 2.695615 380A 2.699270 381A 2.700795 382A 2.702824 383A 2.734637 384A 2.747777 385A 2.748165 386A 2.760362 387A 2.770847 388A 2.775773 389A 2.782376 390A 2.784590 391A 2.788613 392A 2.808303 393A 2.823629 394A 2.855176 395A 2.860030 396A 2.867434 397A 2.872844 398A 2.909694 399A 2.917651 400A 2.921780 401A 2.936573 402A 2.951073 403A 2.958224 404A 2.992811 405A 2.998518 406A 3.031694 407A 3.056080 408A 3.068472 409A 3.073661 410A 3.159863 411A 3.160449 412A 3.166265 413A 3.196613 414A 3.200044 415A 3.235640 416A 3.291488 417A 3.296850 418A 3.315371 419A 3.350751 420A 3.354272 421A 3.356563 422A 3.358333 423A 3.379650 424A 3.398454 425A 3.413676 426A 3.449389 427A 3.453240 428A 3.480158 429A 3.483025 430A 3.503801 431A 3.530647 432A 3.574069 433A 3.586253 434A 3.614402 435A 3.626122 436A 3.632088 437A 3.636961 438A 3.658932 439A 3.675234 440A 3.676668 441A 4.003930 442A 4.004506 443A 4.018843 444A 4.022089 445A 4.161195 446A 4.166686 447A 4.173465 448A 4.212145 449A 4.223724 450A 4.224897 451A 4.254900 452A 4.385063 453A 4.622869 454A 4.791993 455A 4.797677 456A 4.805598 457A 4.825481 458A 4.829885 459A 23.391751 460A 23.545098 461A 23.690417 462A 23.774080 463A 23.803786 464A 23.815600 465A 23.861235 466A 23.890890 467A 23.891012 468A 23.921973 469A 23.975159 470A 23.982771 471A 24.089659 472A 24.098317 473A 24.104369 474A 24.121489 475A 24.136959 476A 24.142851 477A 24.157871 478A 24.158214 479A 24.204854 480A 24.205306 Final Occupation by Irrep: A DOCC [ 73 ] SOCC [ 0 ] @DF-UKS Final Energy: -846.98948714976177 => Energetics <= Nuclear Repulsion Energy = 1494.1391266215523501 One-Electron Energy = -4109.9334587069160989 Two-Electron Energy = 1869.8521570697175775 DFT Exchange-Correlation Energy = -101.0473121341160407 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -846.9894871497622262 UHF NO Occupations: HONO-2 : 71 A 2.0000000 HONO-1 : 72 A 2.0000000 HONO-0 : 73 A 2.0000000 LUNO+0 : 74 A 0.0000000 LUNO+1 : 75 A 0.0000000 LUNO+2 : 76 A 0.0000000 LUNO+3 : 77 A 0.0000000 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 gold62.cluster.local at Thu Apr 28 07:29:38 2022 Module time: user time = 3590.94 seconds = 59.85 minutes system time = 120.18 seconds = 2.00 minutes total time = 189 seconds = 3.15 minutes Total time: user time = 10322.79 seconds = 172.05 minutes system time = 341.94 seconds = 5.70 minutes total time = 552 seconds = 9.20 minutes *** tstart() called on gold62.cluster.local *** at Thu Apr 28 07:29:38 2022 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.710118205303 6.108725069717 0.000874025056 12.000000000000 C 0.721593942847 6.107316339251 0.001193377965 12.000000000000 C -0.721594444868 -6.107316217133 -0.001194360717 12.000000000000 C 0.710118064228 -6.108725266956 -0.000874436861 12.000000000000 C -1.403825363487 4.936635307703 0.000481624055 12.000000000000 C 1.413067055133 4.933905260134 0.001263629823 12.000000000000 C -1.413067212673 -4.933904990985 -0.001264163446 12.000000000000 C 1.403825059787 -4.936635276182 -0.000481967822 12.000000000000 C -1.403793560179 2.465612285956 0.000007251827 12.000000000000 C 1.408376704602 2.462906269622 0.000849817707 12.000000000000 C -1.408376374903 -2.462906093410 -0.000849577385 12.000000000000 C 1.403793851188 -2.465612549065 -0.000007179340 12.000000000000 C -1.406566730729 0.001347460233 -0.000443049518 12.000000000000 C 1.406567105136 -0.001347507987 0.000444527108 12.000000000000 C -0.723363159161 3.673379909630 0.000498762665 12.000000000000 C 0.730210912350 3.671952140221 0.000784673629 12.000000000000 C -0.730211007651 -3.671951970577 -0.000784769426 12.000000000000 C 0.723363049330 -3.673380148647 -0.000498983207 12.000000000000 C -0.726423017886 1.225213746406 0.000058640204 12.000000000000 C 0.728693881515 1.223791793670 0.000374251548 12.000000000000 C -0.728693754871 -1.223791738106 -0.000373717400 12.000000000000 C 0.726423139734 -1.225213844230 -0.000058181913 12.000000000000 H -1.238642440183 7.055312182111 0.000626762507 1.007825032230 H 1.251961671024 7.052876026544 0.001324287819 1.007825032230 H -1.251961902052 -7.052875912723 -0.001325456104 1.007825032230 H 1.238642123096 -7.055312457496 -0.000628406846 1.007825032230 H -2.488838365679 4.937284183442 -0.000061831041 1.007825032230 H 2.498086030879 4.932686912085 0.001758655277 1.007825032230 H -2.498086059441 -4.932686461262 -0.001759183450 1.007825032230 H 2.488838213293 -4.937284549648 0.000061520239 1.007825032230 H -2.489534190011 2.467060691421 -0.000630097030 1.007825032230 H 2.494117097074 2.462609042167 0.001443728377 1.007825032230 H -2.494116698803 -2.462608762020 -0.001443688182 1.007825032230 H 2.489534440946 -2.467060642928 0.000630907140 1.007825032230 H -2.492210018584 0.002205629221 -0.001067443081 1.007825032230 H 2.492210882633 -0.002205634033 0.001067927883 1.007825032230 Nuclear repulsion = 1494.139126621552350 ==> 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: 20 Integrals threads: 20 Memory [MiB]: 375 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 = 740368 Total Blocks = 5443 Max Points = 256 Max Functions = 296 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000027013629 0.000027798106 0.000028211375 2 -0.000025493635 0.000015871651 -0.000006561445 3 0.000025165631 -0.000015913451 0.000006488259 4 -0.000026739335 -0.000027971452 -0.000028073807 5 0.000016488467 -0.000013467781 0.000007968422 6 -0.000019875328 -0.000038020922 -0.000001987749 7 0.000019882955 0.000038053725 0.000001994971 8 -0.000016647082 0.000013849409 -0.000007992370 9 0.000059815351 0.000011978608 0.000006364426 10 -0.000060906257 -0.000026644359 -0.000004594019 11 0.000061130019 0.000026712724 0.000004611134 12 -0.000059636659 -0.000012059759 -0.000006406050 13 0.000080169883 0.000020270174 0.000004889820 14 -0.000080346560 -0.000020303913 -0.000004675977 15 -0.000070904335 0.000015118801 0.000026195236 16 0.000072611028 0.000003812692 -0.000038456574 17 -0.000072718707 -0.000003718175 0.000038486421 18 0.000070902727 -0.000015371376 -0.000026222545 19 -0.000116186632 0.000003965656 0.000033999538 20 0.000116130076 -0.000001108843 -0.000032193160 21 -0.000116244877 0.000001060987 0.000032115843 22 0.000116081324 -0.000003950515 -0.000034083972 23 -0.000001912821 -0.000004982549 -0.000008461637 24 0.000003265439 -0.000003865653 -0.000008918629 25 -0.000003187086 0.000003906504 0.000008931848 26 0.000001899195 0.000004974589 0.000008404503 27 -0.000008528443 -0.000018254503 -0.000010342882 28 0.000012388350 0.000001358442 0.000011250012 29 -0.000012347973 -0.000001357435 -0.000011243715 30 0.000008585855 0.000018208173 0.000010348796 31 -0.000021334523 -0.000015590783 -0.000014985397 32 0.000020275019 0.000013429828 0.000012853397 33 -0.000020295512 -0.000013430477 -0.000012869245 34 0.000021249032 0.000015636877 0.000015014363 35 -0.000021852478 -0.000015093089 -0.000013582464 36 0.000022104248 0.000015098066 0.000013523321 *** tstop() called on gold62.cluster.local at Thu Apr 28 07:30:30 2022 Module time: user time = 807.65 seconds = 13.46 minutes system time = 22.54 seconds = 0.38 minutes total time = 52 seconds = 0.87 minutes Total time: user time = 11130.50 seconds = 185.51 minutes system time = 364.48 seconds = 6.07 minutes total time = 604 seconds = 10.07 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -1.3419289247 11.5438173575 0.0016516680 C 1.3636149258 11.5411552427 0.0022551575 C -1.3636158745 -11.5411550119 -0.0022570147 C 1.3419286581 -11.5438177302 -0.0016524462 C -2.6528454650 9.3288887128 0.0009101376 C 2.6703097311 9.3237296706 0.0023879143 C -2.6703100288 -9.3237291620 -0.0023889227 C 2.6528448911 -9.3288886533 -0.0009107872 C -2.6527853654 4.6593319520 0.0000137040 C 2.6614462532 4.6542183223 0.0016059227 C -2.6614456301 -4.6542179893 -0.0016054686 C 2.6527859153 -4.6593324492 -0.0000135670 C -2.6580258983 0.0025463308 -0.0008372422 C 2.6580266058 -0.0025464210 0.0008400345 C -1.3669582601 6.9416819840 0.0009425248 C 1.3798986382 6.9389838908 0.0014828183 C -1.3798988183 -6.9389835702 -0.0014829993 C 1.3669580525 -6.9416824356 -0.0009429416 C -1.3727405550 2.3153184259 0.0001108139 C 1.3770318654 2.3126313246 0.0007072329 C -1.3770316260 -2.3126312196 -0.0007062235 C 1.3727407853 -2.3153186107 -0.0001099479 H -2.3406949793 13.3326077538 0.0011844095 H 2.3658646778 13.3280040870 0.0025025413 H -2.3658651144 -13.3280038719 -0.0025047490 H 2.3406943801 -13.3326082742 -0.0011875168 H -4.7032228817 9.3301149103 -0.0001168437 H 4.7206984362 9.3214273265 0.0033233768 H -4.7206984902 -9.3214264745 -0.0033243749 H 4.7032225937 -9.3301156023 0.0001162564 H -4.7045377991 4.6620690417 -0.0011907108 H 4.7131982383 4.6536566438 0.0027282512 H -4.7131974857 -4.6536561144 -0.0027281753 H 4.7045382733 -4.6620689500 0.0011922417 H -4.7095943822 0.0041680352 -0.0020171751 H 4.7095960151 -0.0041680443 0.0020180912 0.0000270136 0.0000277981 0.0000282114 -0.0000254936 0.0000158717 -0.0000065614 0.0000251656 -0.0000159135 0.0000064883 -0.0000267393 -0.0000279715 -0.0000280738 0.0000164885 -0.0000134678 0.0000079684 -0.0000198753 -0.0000380209 -0.0000019877 0.0000198830 0.0000380537 0.0000019950 -0.0000166471 0.0000138494 -0.0000079924 0.0000598154 0.0000119786 0.0000063644 -0.0000609063 -0.0000266444 -0.0000045940 0.0000611300 0.0000267127 0.0000046111 -0.0000596367 -0.0000120598 -0.0000064061 0.0000801699 0.0000202702 0.0000048898 -0.0000803466 -0.0000203039 -0.0000046760 -0.0000709043 0.0000151188 0.0000261952 0.0000726110 0.0000038127 -0.0000384566 -0.0000727187 -0.0000037182 0.0000384864 0.0000709027 -0.0000153714 -0.0000262225 -0.0001161866 0.0000039657 0.0000339995 0.0001161301 -0.0000011088 -0.0000321932 -0.0001162449 0.0000010610 0.0000321158 0.0001160813 -0.0000039505 -0.0000340840 -0.0000019128 -0.0000049825 -0.0000084616 0.0000032654 -0.0000038657 -0.0000089186 -0.0000031871 0.0000039065 0.0000089318 0.0000018992 0.0000049746 0.0000084045 -0.0000085284 -0.0000182545 -0.0000103429 0.0000123884 0.0000013584 0.0000112500 -0.0000123480 -0.0000013574 -0.0000112437 0.0000085859 0.0000182082 0.0000103488 -0.0000213345 -0.0000155908 -0.0000149854 0.0000202750 0.0000134298 0.0000128534 -0.0000202955 -0.0000134305 -0.0000128692 0.0000212490 0.0000156369 0.0000150144 -0.0000218525 -0.0000150931 -0.0000135825 0.0000221042 0.0000150981 0.0000135233 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,X) = -1.341929 -0.710118 R(1,Y) = 11.543817 6.108725 R(1,Z) = 0.001652 0.000874 R(2,X) = 1.363615 0.721594 R(2,Y) = 11.541155 6.107316 R(2,Z) = 0.002255 0.001193 R(3,X) = -1.363616 -0.721594 R(3,Y) = -11.541155 -6.107316 R(3,Z) = -0.002257 -0.001194 R(4,X) = 1.341929 0.710118 R(4,Y) = -11.543818 -6.108725 R(4,Z) = -0.001652 -0.000874 R(5,X) = -2.652845 -1.403825 R(5,Y) = 9.328889 4.936635 R(5,Z) = 0.000910 0.000482 R(6,X) = 2.670310 1.413067 R(6,Y) = 9.323730 4.933905 R(6,Z) = 0.002388 0.001264 R(7,X) = -2.670310 -1.413067 R(7,Y) = -9.323729 -4.933905 R(7,Z) = -0.002389 -0.001264 R(8,X) = 2.652845 1.403825 R(8,Y) = -9.328889 -4.936635 R(8,Z) = -0.000911 -0.000482 R(9,X) = -2.652785 -1.403794 R(9,Y) = 4.659332 2.465612 R(9,Z) = 0.000014 0.000007 R(10,X) = 2.661446 1.408377 R(10,Y) = 4.654218 2.462906 R(10,Z) = 0.001606 0.000850 R(11,X) = -2.661446 -1.408376 R(11,Y) = -4.654218 -2.462906 R(11,Z) = -0.001605 -0.000850 R(12,X) = 2.652786 1.403794 R(12,Y) = -4.659332 -2.465613 R(12,Z) = -0.000014 -0.000007 R(13,X) = -2.658026 -1.406567 R(13,Y) = 0.002546 0.001347 R(13,Z) = -0.000837 -0.000443 R(14,X) = 2.658027 1.406567 R(14,Y) = -0.002546 -0.001348 R(14,Z) = 0.000840 0.000445 R(15,X) = -1.366958 -0.723363 R(15,Y) = 6.941682 3.673380 R(15,Z) = 0.000943 0.000499 R(16,X) = 1.379899 0.730211 R(16,Y) = 6.938984 3.671952 R(16,Z) = 0.001483 0.000785 R(17,X) = -1.379899 -0.730211 R(17,Y) = -6.938984 -3.671952 R(17,Z) = -0.001483 -0.000785 R(18,X) = 1.366958 0.723363 R(18,Y) = -6.941682 -3.673380 R(18,Z) = -0.000943 -0.000499 R(19,X) = -1.372741 -0.726423 R(19,Y) = 2.315318 1.225214 R(19,Z) = 0.000111 0.000059 R(20,X) = 1.377032 0.728694 R(20,Y) = 2.312631 1.223792 R(20,Z) = 0.000707 0.000374 R(21,X) = -1.377032 -0.728694 R(21,Y) = -2.312631 -1.223792 R(21,Z) = -0.000706 -0.000374 R(22,X) = 1.372741 0.726423 R(22,Y) = -2.315319 -1.225214 R(22,Z) = -0.000110 -0.000058 R(23,X) = -2.340695 -1.238642 R(23,Y) = 13.332608 7.055312 R(23,Z) = 0.001184 0.000627 R(24,X) = 2.365865 1.251962 R(24,Y) = 13.328004 7.052876 R(24,Z) = 0.002503 0.001324 R(25,X) = -2.365865 -1.251962 R(25,Y) = -13.328004 -7.052876 R(25,Z) = -0.002505 -0.001325 R(26,X) = 2.340694 1.238642 R(26,Y) = -13.332608 -7.055312 R(26,Z) = -0.001188 -0.000628 R(27,X) = -4.703223 -2.488838 R(27,Y) = 9.330115 4.937284 R(27,Z) = -0.000117 -0.000062 R(28,X) = 4.720698 2.498086 R(28,Y) = 9.321427 4.932687 R(28,Z) = 0.003323 0.001759 R(29,X) = -4.720698 -2.498086 R(29,Y) = -9.321426 -4.932686 R(29,Z) = -0.003324 -0.001759 R(30,X) = 4.703223 2.488838 R(30,Y) = -9.330116 -4.937285 R(30,Z) = 0.000116 0.000062 R(31,X) = -4.704538 -2.489534 R(31,Y) = 4.662069 2.467061 R(31,Z) = -0.001191 -0.000630 R(32,X) = 4.713198 2.494117 R(32,Y) = 4.653657 2.462609 R(32,Z) = 0.002728 0.001444 R(33,X) = -4.713197 -2.494117 R(33,Y) = -4.653656 -2.462609 R(33,Z) = -0.002728 -0.001444 R(34,X) = 4.704538 2.489534 R(34,Y) = -4.662069 -2.467061 R(34,Z) = 0.001192 0.000631 R(35,X) = -4.709594 -2.492210 R(35,Y) = 0.004168 0.002206 R(35,Z) = -0.002017 -0.001067 R(36,X) = 4.709596 2.492211 R(36,Y) = -0.004168 -0.002206 R(36,Z) = 0.002018 0.001068 Current energy : -846.9894871498 Energy change for the previous step: Projected : 0.0000970343 Actual : -0.0000002820 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. Determining step-restricting scale parameter for RS-RFO. Maximum step size allowed 0.50000 Iter |step| alpha rfo_root ------------------------------------------------ 0 3.97592 1.00000 1 1 1.18148 1.10851 1 2 0.66814 1.14842 1 3 0.52648 1.16715 1 4 0.50102 1.17136 1 5 0.50000 1.17153 1 ------------------------------------------------ Norm of target step-size 0.50000 Projected energy change by RFO approximation: -0.0016529173 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,X) = -0.710118 -0.000223 0.006455 -0.703663 2 R(1,Y) = 6.108725 -0.000229 0.000684 6.109409 3 R(1,Z) = 0.000874 -0.000232 -0.058071 -0.057197 4 R(2,X) = 0.721594 0.000210 0.006469 0.728063 5 R(2,Y) = 6.107316 -0.000131 -0.000711 6.106606 6 R(2,Z) = 0.001193 0.000054 -0.065485 -0.064292 7 R(3,X) = -0.721594 -0.000207 -0.006468 -0.728063 8 R(3,Y) = -6.107316 0.000131 0.000713 -6.106603 9 R(3,Z) = -0.001194 -0.000053 0.065483 0.064288 10 R(4,X) = 0.710118 0.000220 -0.006454 0.703664 11 R(4,Y) = -6.108725 0.000230 -0.000681 -6.109406 12 R(4,Z) = -0.000874 0.000231 0.058068 0.057193 13 R(5,X) = -1.403825 -0.000136 0.005238 -1.398587 14 R(5,Y) = 4.936635 0.000111 0.001438 4.938073 15 R(5,Z) = 0.000482 -0.000066 -0.042538 -0.042056 16 R(6,X) = 1.413067 0.000164 0.005265 1.418332 17 R(6,Y) = 4.933905 0.000313 -0.001376 4.932529 18 R(6,Z) = 0.001264 0.000016 -0.057351 -0.056088 19 R(7,X) = -1.413067 -0.000164 -0.005264 -1.418331 20 R(7,Y) = -4.933905 -0.000314 0.001379 -4.932526 21 R(7,Z) = -0.001264 -0.000016 0.057348 0.056084 22 R(8,X) = 1.403825 0.000137 -0.005237 1.398588 23 R(8,Y) = -4.936635 -0.000114 -0.001436 -4.938071 24 R(8,Z) = -0.000482 0.000066 0.042535 0.042053 25 R(9,X) = -1.403794 -0.000493 0.002634 -1.401160 26 R(9,Y) = 2.465612 -0.000099 0.001425 2.467038 27 R(9,Z) = 0.000007 -0.000052 -0.017462 -0.017454 28 R(10,X) = 1.408377 0.000502 0.002671 1.411047 29 R(10,Y) = 2.462906 0.000220 -0.001416 2.461490 30 R(10,Z) = 0.000850 0.000038 -0.032349 -0.031499 31 R(11,X) = -1.408376 -0.000504 -0.002669 -1.411046 32 R(11,Y) = -2.462906 -0.000220 0.001418 -2.461488 33 R(11,Z) = -0.000850 -0.000038 0.032345 0.031495 34 R(12,X) = 1.403794 0.000491 -0.002632 1.401162 35 R(12,Y) = -2.465613 0.000099 -0.001423 -2.467036 36 R(12,Z) = -0.000007 0.000053 0.017458 0.017451 37 R(13,X) = -1.406567 -0.000660 -0.000047 -1.406613 38 R(13,Y) = 0.001347 -0.000167 0.001433 0.002780 39 R(13,Z) = -0.000443 -0.000040 0.007468 0.007025 40 R(14,X) = 1.406567 0.000662 0.000048 1.406616 41 R(14,Y) = -0.001348 0.000167 -0.001430 -0.002778 42 R(14,Z) = 0.000445 0.000039 -0.007474 -0.007029 43 R(15,X) = -0.723363 0.000584 0.003965 -0.719398 44 R(15,Y) = 3.673380 -0.000125 0.000712 3.674092 45 R(15,Z) = 0.000499 -0.000216 -0.033352 -0.032853 46 R(16,X) = 0.730211 -0.000598 0.003905 0.734116 47 R(16,Y) = 3.671952 -0.000031 -0.000692 3.671260 48 R(16,Z) = 0.000785 0.000317 -0.040878 -0.040093 49 R(17,X) = -0.730211 0.000599 -0.003903 -0.734114 50 R(17,Y) = -3.671952 0.000031 0.000695 -3.671257 51 R(17,Z) = -0.000785 -0.000317 0.040874 0.040089 52 R(18,X) = 0.723363 -0.000584 -0.003963 0.719400 53 R(18,Y) = -3.673380 0.000127 -0.000709 -3.674089 54 R(18,Z) = -0.000499 0.000216 0.033348 0.032849 55 R(19,X) = -0.726423 0.000957 0.001376 -0.725047 56 R(19,Y) = 1.225214 -0.000033 0.000703 1.225916 57 R(19,Z) = 0.000059 -0.000280 -0.008598 -0.008539 58 R(20,X) = 0.728694 -0.000957 0.001272 0.729966 59 R(20,Y) = 1.223792 0.000009 -0.000709 1.223083 60 R(20,Z) = 0.000374 0.000265 -0.016174 -0.015800 61 R(21,X) = -0.728694 0.000958 -0.001271 -0.729964 62 R(21,Y) = -1.223792 -0.000009 0.000712 -1.223080 63 R(21,Z) = -0.000374 -0.000265 0.016169 0.015795 64 R(22,X) = 0.726423 -0.000956 -0.001375 0.725048 65 R(22,Y) = -1.225214 0.000033 -0.000700 -1.225914 66 R(22,Z) = -0.000058 0.000281 0.008593 0.008535 67 R(23,X) = -1.238642 0.000016 0.007448 -1.231194 68 R(23,Y) = 7.055312 0.000041 0.001248 7.056560 69 R(23,Z) = 0.000627 0.000070 -0.064517 -0.063890 70 R(24,X) = 1.251962 -0.000027 0.007389 1.259351 71 R(24,Y) = 7.052876 0.000032 -0.001217 7.051659 72 R(24,Z) = 0.001324 0.000073 -0.077596 -0.076272 73 R(25,X) = -1.251962 0.000026 -0.007388 -1.259350 74 R(25,Y) = -7.052876 -0.000032 0.001219 -7.051657 75 R(25,Z) = -0.001325 -0.000074 0.077594 0.076269 76 R(26,X) = 1.238642 -0.000016 -0.007447 1.231195 77 R(26,Y) = -7.055312 -0.000041 -0.001246 -7.056558 78 R(26,Z) = -0.000628 -0.000069 0.064515 0.063887 79 R(27,X) = -2.488838 0.000070 0.005260 -2.483579 80 R(27,Y) = 4.937284 0.000150 0.002726 4.940010 81 R(27,Z) = -0.000062 0.000085 -0.036478 -0.036540 82 R(28,X) = 2.498086 -0.000102 0.005233 2.503319 83 R(28,Y) = 4.932687 -0.000011 -0.002483 4.930204 84 R(28,Z) = 0.001759 -0.000093 -0.063253 -0.061495 85 R(29,X) = -2.498086 0.000102 -0.005232 -2.503318 86 R(29,Y) = -4.932686 0.000011 0.002486 -4.930201 87 R(29,Z) = -0.001759 0.000093 0.063250 0.061491 88 R(30,X) = 2.488838 -0.000071 -0.005258 2.483580 89 R(30,Y) = -4.937285 -0.000150 -0.002724 -4.940009 90 R(30,Z) = 0.000062 -0.000085 0.036475 0.036536 91 R(31,X) = -2.489534 0.000176 0.002688 -2.486846 92 R(31,Y) = 2.467061 0.000128 0.002701 2.469761 93 R(31,Z) = -0.000630 0.000123 -0.011387 -0.012017 94 R(32,X) = 2.494117 -0.000167 0.002622 2.496739 95 R(32,Y) = 2.462609 -0.000111 -0.002679 2.459930 96 R(32,Z) = 0.001444 -0.000106 -0.038403 -0.036960 97 R(33,X) = -2.494117 0.000167 -0.002620 -2.496737 98 R(33,Y) = -2.462609 0.000111 0.002681 -2.459928 99 R(33,Z) = -0.001444 0.000106 0.038399 0.036955 100 R(34,X) = 2.489534 -0.000175 -0.002686 2.486849 101 R(34,Y) = -2.467061 -0.000129 -0.002698 -2.469759 102 R(34,Z) = 0.000631 -0.000124 0.011382 0.012013 103 R(35,X) = -2.492210 0.000180 0.000004 -2.492206 104 R(35,Y) = 0.002206 0.000124 0.002721 0.004926 105 R(35,Z) = -0.001067 0.000112 0.013529 0.012462 106 R(36,X) = 2.492211 -0.000182 -0.000003 2.492208 107 R(36,Y) = -0.002206 -0.000124 -0.002718 -0.004924 108 R(36,Z) = 0.001068 -0.000111 -0.013534 -0.012466 --------------------------------------------------------------------------- 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 -846.98948715 -2.82e-07 * 1.16e-04 * 3.50e-05 o 1.47e-01 4.81e-02 o ~ --------------------------------------------------------------------------------------------- **** Optimization is complete! (in 2 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 -846.989486867742 -846.989486867742 0.00023033 0.00007293 0.01478685 0.00564114 ~ 2 -846.989487149762 -0.000000282020 0.00011624 0.00003501 0.14663585 0.04811268 ~ --------------------------------------------------------------------------------------------------------------- ~ Writing optimization data to binary file. Final energy is -846.9894871497618 Final (previous) structure: Cartesian Geometry (in Angstrom) C -0.7101182025 6.1087250457 0.0008740251 C 0.7215939400 6.1073163152 0.0011933780 C -0.7215944420 -6.1073161931 -0.0011943607 C 0.7101180614 -6.1087252429 -0.0008744369 C -1.4038253580 4.9366352883 0.0004816241 C 1.4130670496 4.9339052407 0.0012636298 C -1.4130672071 -4.9339049716 -0.0012641634 C 1.4038250543 -4.9366352568 -0.0004819678 C -1.4037935547 2.4656122763 0.0000072518 C 1.4083766991 2.4629062599 0.0008498177 C -1.4083763694 -2.4629060837 -0.0008495774 C 1.4037938457 -2.4656125394 -0.0000071793 C -1.4065667252 0.0013474602 -0.0004430495 C 1.4065670996 -0.0013475080 0.0004445271 C -0.7233631563 3.6733798952 0.0004987627 C 0.7302109095 3.6719521258 0.0007846736 C -0.7302110048 -3.6719519561 -0.0007847694 C 0.7233630465 -3.6733801342 -0.0004989832 C -0.7264230150 1.2252137416 0.0000586402 C 0.7286938787 1.2237917889 0.0003742515 C -0.7286937520 -1.2237917333 -0.0003737174 C 0.7264231369 -1.2252138394 -0.0000581819 H -1.2386424353 7.0553121544 0.0006267625 H 1.2519616661 7.0528759988 0.0013242878 H -1.2519618971 -7.0528758850 -0.0013254561 H 1.2386421182 -7.0553124298 -0.0006284068 H -2.4888383559 4.9372841640 -0.0000618310 H 2.4980860211 4.9326868927 0.0017586553 H -2.4980860496 -4.9326864419 -0.0017591834 H 2.4888382035 -4.9372845302 0.0000615202 H -2.4895341802 2.4670606817 -0.0006300970 H 2.4941170873 2.4626090325 0.0014437284 H -2.4941166890 -2.4626087523 -0.0014436882 H 2.4895344312 -2.4670606332 0.0006309071 H -2.4922100088 0.0022056292 -0.0010674431 H 2.4922108728 -0.0022056340 0.0010679279 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 Angstrom), charge = 0, multiplicity = 1: C -0.710118205303 6.108725069717 0.000874025056 C 0.721593942847 6.107316339251 0.001193377965 C -0.721594444868 -6.107316217133 -0.001194360717 C 0.710118064228 -6.108725266956 -0.000874436861 C -1.403825363487 4.936635307703 0.000481624055 C 1.413067055133 4.933905260134 0.001263629823 C -1.413067212673 -4.933904990985 -0.001264163446 C 1.403825059787 -4.936635276182 -0.000481967822 C -1.403793560179 2.465612285956 0.000007251827 C 1.408376704602 2.462906269622 0.000849817707 C -1.408376374903 -2.462906093410 -0.000849577385 C 1.403793851188 -2.465612549065 -0.000007179340 C -1.406566730729 0.001347460233 -0.000443049518 C 1.406567105136 -0.001347507987 0.000444527108 C -0.723363159161 3.673379909630 0.000498762665 C 0.730210912350 3.671952140221 0.000784673629 C -0.730211007651 -3.671951970577 -0.000784769426 C 0.723363049330 -3.673380148647 -0.000498983207 C -0.726423017886 1.225213746406 0.000058640204 C 0.728693881515 1.223791793670 0.000374251548 C -0.728693754871 -1.223791738106 -0.000373717400 C 0.726423139734 -1.225213844230 -0.000058181913 H -1.238642440183 7.055312182111 0.000626762507 H 1.251961671024 7.052876026544 0.001324287819 H -1.251961902052 -7.052875912723 -0.001325456104 H 1.238642123096 -7.055312457496 -0.000628406846 H -2.488838365679 4.937284183442 -0.000061831041 H 2.498086030879 4.932686912085 0.001758655277 H -2.498086059441 -4.932686461262 -0.001759183450 H 2.488838213293 -4.937284549648 0.000061520239 H -2.489534190011 2.467060691421 -0.000630097030 H 2.494117097074 2.462609042167 0.001443728377 H -2.494116698803 -2.462608762020 -0.001443688182 H 2.489534440946 -2.467060642928 0.000630907140 H -2.492210018584 0.002205629221 -0.001067443081 H 2.492210882633 -0.002205634033 0.001067927883 Removing binary optimization data file. Cleaning optimization helper files.