Scratch directory: /tmp/ *** tstart() called on gold62.cluster.local *** at Thu Apr 28 08:43:12 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 -0.757782042676 6.141422008036 -0.048598376906 12.000000000000 C 0.658942024898 6.152812582706 -0.047511891230 12.000000000000 C -0.658936167911 -6.152850297224 0.046695300342 12.000000000000 C 0.757787524979 -6.141470765812 0.047780704045 12.000000000000 C -1.437999096028 4.944366458742 -0.040004677411 12.000000000000 C 1.358324783927 4.966877213057 -0.037933689340 12.000000000000 C -1.358325010341 -4.966891461581 0.037677497700 12.000000000000 C 1.438005672203 -4.944396112948 0.039747926095 12.000000000000 C -1.420793458822 2.461477284052 -0.020458728454 12.000000000000 C 1.381043712652 2.484026045644 -0.018572636708 12.000000000000 C -1.381049460292 -2.484003036524 0.018903936329 12.000000000000 C 1.420793304085 -2.461461384749 0.020787269866 12.000000000000 C -1.403072309114 -0.011270484254 -0.000573512801 12.000000000000 C 1.403066731030 0.011307307616 0.001141653404 12.000000000000 C -0.754186922867 3.695523497222 -0.029677106015 12.000000000000 C 0.694694961093 3.707151814677 -0.028669763956 12.000000000000 C -0.694695090573 -3.707147063276 0.028769034113 12.000000000000 C 0.754187507373 -3.695526262715 0.029775389620 12.000000000000 C -0.740688346876 1.229769742633 -0.010118387256 12.000000000000 C 0.720831977702 1.241488895378 -0.009190000442 12.000000000000 C -0.720836073191 -1.241457222395 0.009655949478 12.000000000000 C 0.740684849941 -1.229740226873 0.010583627099 12.000000000000 H -1.304860952229 7.079346313675 -0.056154799180 1.007825032230 H 1.190864644399 7.099418656538 -0.054173221541 1.007825032230 H -1.190854805736 -7.099474355046 0.052714005492 1.007825032230 H 1.304867284539 -7.079418568362 0.054690249234 1.007825032230 H -2.524927400659 4.934897803029 -0.040711022450 1.007825032230 H 2.445269769471 4.974902641361 -0.037008469488 1.007825032230 H -2.445270002178 -4.974913183542 0.036542076524 1.007825032230 H 2.524934254450 -4.934936344305 0.040242356041 1.007825032230 H -2.508292697256 2.454434891362 -0.021145758611 1.007825032230 H 2.468519792519 2.494464957058 -0.017790666739 1.007825032230 H -2.468525928175 -2.494438915610 0.018174865865 1.007825032230 H 2.508292947063 -2.454422732779 0.021525230102 1.007825032230 H -2.490358504533 -0.019999792716 -0.001238486159 1.007825032230 H 2.490352657484 0.020037047255 0.001838951055 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.04450 B = 0.00388 C = 0.00357 [cm^-1] Rotational constants: A = 1333.96754 B = 116.34555 C = 107.01219 [MHz] Nuclear repulsion = 1489.973852446869159 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-06 Density threshold = 1.00e-06 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 = 740544 Total Blocks = 5474 Max Points = 256 Max Functions = 305 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 0.033 [GiB]. Minimum eigenvalue in the overlap matrix is 4.3352016753E-05. Reciprocal condition number of the overlap matrix is 6.3741412807E-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: -846.69953878551314 -8.46700e+02 0.00000e+00 @DF-UKS iter 1: -845.89722515963831 8.02314e-01 2.90686e-03 DIIS @DF-UKS iter 2: -845.87609141342546 2.11337e-02 2.94187e-03 DIIS @DF-UKS iter 3: -846.95959153032891 -1.08350e+00 4.89526e-04 DIIS @DF-UKS iter 4: -846.97856711865643 -1.89756e-02 2.60826e-04 DIIS @DF-UKS iter 5: -846.98607781980081 -7.51070e-03 8.17846e-05 DIIS @DF-UKS iter 6: -846.98686097941618 -7.83160e-04 3.66552e-05 DIIS @DF-UKS iter 7: -846.98702271729826 -1.61738e-04 3.30766e-06 DIIS @DF-UKS iter 8: -846.98702305508459 -3.37786e-07 2.89241e-06 DIIS @DF-UKS iter 9: -846.98702415528442 -1.10020e-06 2.06504e-07 DIIS @DF-UKS iter 10: -846.98702416018114 -4.89672e-09 7.12242e-08 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Nalpha = 73.0000558312 ; deviation = 5.583e-05 Nbeta = 73.0000558312 ; deviation = 5.583e-05 Ntotal = 146.0001116624 ; deviation = 1.117e-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 -10.191110 2A -10.191103 3A -10.190774 4A -10.190763 5A -10.189803 6A -10.189799 7A -10.189436 8A -10.189432 9A -10.181832 10A -10.181821 11A -10.181263 12A -10.181260 13A -10.181252 14A -10.181248 15A -10.180217 16A -10.180213 17A -10.180026 18A -10.180022 19A -10.179590 20A -10.179586 21A -10.179340 22A -10.179337 23A -0.892104 24A -0.878582 25A -0.855678 26A -0.824591 27A -0.796361 28A -0.784559 29A -0.781205 30A -0.758156 31A -0.745034 32A -0.727613 33A -0.688511 34A -0.677412 35A -0.626070 36A -0.625824 37A -0.609633 38A -0.599136 39A -0.593741 40A -0.579222 41A -0.527288 42A -0.525006 43A -0.523938 44A -0.495533 45A -0.486887 46A -0.472158 47A -0.458705 48A -0.454413 49A -0.453753 50A -0.441605 51A -0.429574 52A -0.423333 53A -0.417019 54A -0.415982 55A -0.412994 56A -0.410712 57A -0.404911 58A -0.395821 59A -0.382166 60A -0.367628 61A -0.364752 62A -0.355241 63A -0.344000 64A -0.337608 65A -0.329879 66A -0.328860 67A -0.315119 68A -0.295330 69A -0.284052 70A -0.265106 71A -0.245932 72A -0.224999 73A -0.176027 Alpha Virtual: 74A -0.102487 75A -0.047135 76A -0.027903 77A -0.003220 78A 0.017787 79A 0.023027 80A 0.032708 81A 0.048115 82A 0.048120 83A 0.048217 84A 0.062069 85A 0.065845 86A 0.079226 87A 0.081130 88A 0.081611 89A 0.095617 90A 0.099977 91A 0.114842 92A 0.114942 93A 0.137861 94A 0.139649 95A 0.147089 96A 0.180490 97A 0.181468 98A 0.188232 99A 0.193953 100A 0.220838 101A 0.228474 102A 0.241580 103A 0.248884 104A 0.259902 105A 0.268436 106A 0.273048 107A 0.277808 108A 0.282299 109A 0.289233 110A 0.290616 111A 0.301757 112A 0.304539 113A 0.311420 114A 0.331492 115A 0.343410 116A 0.359913 117A 0.364567 118A 0.371330 119A 0.374896 120A 0.376623 121A 0.376754 122A 0.382669 123A 0.388557 124A 0.390277 125A 0.394324 126A 0.397918 127A 0.402593 128A 0.404101 129A 0.416951 130A 0.418396 131A 0.419777 132A 0.420082 133A 0.420271 134A 0.425784 135A 0.434410 136A 0.438241 137A 0.448781 138A 0.451457 139A 0.454488 140A 0.455922 141A 0.457287 142A 0.460370 143A 0.469286 144A 0.477441 145A 0.478191 146A 0.478986 147A 0.479429 148A 0.481457 149A 0.482395 150A 0.492466 151A 0.493444 152A 0.512300 153A 0.518356 154A 0.518604 155A 0.532048 156A 0.535131 157A 0.558265 158A 0.578178 159A 0.578409 160A 0.587367 161A 0.590808 162A 0.600627 163A 0.605544 164A 0.606464 165A 0.609864 166A 0.616038 167A 0.616465 168A 0.619775 169A 0.633657 170A 0.633837 171A 0.638916 172A 0.644443 173A 0.654748 174A 0.664757 175A 0.671523 176A 0.675029 177A 0.675308 178A 0.709657 179A 0.712051 180A 0.715520 181A 0.717500 182A 0.725935 183A 0.734539 184A 0.752946 185A 0.759077 186A 0.760435 187A 0.776024 188A 0.776851 189A 0.787413 190A 0.787426 191A 0.795110 192A 0.805858 193A 0.808178 194A 0.827338 195A 0.831158 196A 0.841341 197A 0.842143 198A 0.846270 199A 0.878686 200A 0.893137 201A 0.895475 202A 0.914226 203A 0.919142 204A 0.924436 205A 0.940347 206A 0.954116 207A 0.957624 208A 0.964999 209A 0.965020 210A 0.966836 211A 0.986017 212A 1.001697 213A 1.006956 214A 1.025119 215A 1.025998 216A 1.036148 217A 1.043667 218A 1.049280 219A 1.050336 220A 1.054438 221A 1.060737 222A 1.072533 223A 1.073568 224A 1.074469 225A 1.083852 226A 1.097298 227A 1.100049 228A 1.121227 229A 1.127582 230A 1.130557 231A 1.131222 232A 1.139194 233A 1.154265 234A 1.174691 235A 1.176612 236A 1.191994 237A 1.206692 238A 1.230033 239A 1.230369 240A 1.280889 241A 1.282423 242A 1.306699 243A 1.322110 244A 1.331101 245A 1.341806 246A 1.369079 247A 1.395256 248A 1.395527 249A 1.400382 250A 1.406682 251A 1.428419 252A 1.428464 253A 1.432804 254A 1.452764 255A 1.457030 256A 1.463924 257A 1.474490 258A 1.483457 259A 1.493805 260A 1.494988 261A 1.506330 262A 1.508496 263A 1.518582 264A 1.527991 265A 1.535825 266A 1.536632 267A 1.543227 268A 1.543540 269A 1.543834 270A 1.563021 271A 1.574331 272A 1.583105 273A 1.597822 274A 1.598223 275A 1.624528 276A 1.628908 277A 1.648156 278A 1.660970 279A 1.686267 280A 1.693144 281A 1.695229 282A 1.705869 283A 1.712786 284A 1.722552 285A 1.724453 286A 1.728332 287A 1.728683 288A 1.735648 289A 1.776165 290A 1.780226 291A 1.789079 292A 1.792466 293A 1.801404 294A 1.811462 295A 1.814820 296A 1.816130 297A 1.837392 298A 1.840723 299A 1.850306 300A 1.869965 301A 1.872080 302A 1.875205 303A 1.875358 304A 1.881464 305A 1.883149 306A 1.900525 307A 1.910867 308A 1.917288 309A 1.919405 310A 1.923431 311A 1.924687 312A 1.935126 313A 1.936824 314A 1.939299 315A 1.950718 316A 1.969001 317A 1.992525 318A 1.995349 319A 2.003103 320A 2.012424 321A 2.028417 322A 2.051399 323A 2.076987 324A 2.080753 325A 2.093586 326A 2.094711 327A 2.116149 328A 2.136222 329A 2.148941 330A 2.153543 331A 2.169661 332A 2.190881 333A 2.194752 334A 2.216078 335A 2.228911 336A 2.229157 337A 2.239566 338A 2.256946 339A 2.260457 340A 2.271155 341A 2.274370 342A 2.281809 343A 2.288277 344A 2.324289 345A 2.357742 346A 2.387277 347A 2.390185 348A 2.402806 349A 2.426652 350A 2.429927 351A 2.449468 352A 2.454839 353A 2.459708 354A 2.506216 355A 2.517467 356A 2.529960 357A 2.532287 358A 2.546907 359A 2.560640 360A 2.584455 361A 2.584682 362A 2.593363 363A 2.595669 364A 2.604670 365A 2.611040 366A 2.614473 367A 2.621008 368A 2.632749 369A 2.640154 370A 2.643776 371A 2.657245 372A 2.666959 373A 2.670596 374A 2.671955 375A 2.683655 376A 2.686103 377A 2.686156 378A 2.690404 379A 2.695376 380A 2.697587 381A 2.698583 382A 2.701163 383A 2.729375 384A 2.743860 385A 2.747494 386A 2.754576 387A 2.765160 388A 2.770519 389A 2.778999 390A 2.785324 391A 2.790468 392A 2.810000 393A 2.819913 394A 2.851064 395A 2.860202 396A 2.865975 397A 2.870073 398A 2.909848 399A 2.914950 400A 2.917843 401A 2.926352 402A 2.930702 403A 2.945133 404A 2.993313 405A 2.995626 406A 3.030838 407A 3.055861 408A 3.063772 409A 3.071459 410A 3.153453 411A 3.159440 412A 3.164395 413A 3.166967 414A 3.195149 415A 3.230193 416A 3.302619 417A 3.306212 418A 3.308594 419A 3.343096 420A 3.350396 421A 3.353255 422A 3.362124 423A 3.367834 424A 3.381018 425A 3.398081 426A 3.426234 427A 3.428625 428A 3.467631 429A 3.470370 430A 3.497481 431A 3.522330 432A 3.562874 433A 3.581585 434A 3.607353 435A 3.622575 436A 3.628613 437A 3.631956 438A 3.654183 439A 3.668537 440A 3.670060 441A 4.007427 442A 4.007928 443A 4.018175 444A 4.021801 445A 4.152192 446A 4.158379 447A 4.165563 448A 4.202968 449A 4.214781 450A 4.216031 451A 4.252812 452A 4.384527 453A 4.618772 454A 4.788193 455A 4.800743 456A 4.804593 457A 4.816523 458A 4.819290 459A 23.390739 460A 23.536715 461A 23.687574 462A 23.767449 463A 23.811130 464A 23.820836 465A 23.872420 466A 23.909731 467A 23.910045 468A 23.951125 469A 23.972649 470A 23.976353 471A 24.057085 472A 24.080176 473A 24.081140 474A 24.093314 475A 24.110297 476A 24.111051 477A 24.115444 478A 24.124958 479A 24.179309 480A 24.179665 Beta Occupied: 1A -10.191110 2A -10.191103 3A -10.190774 4A -10.190763 5A -10.189803 6A -10.189799 7A -10.189436 8A -10.189432 9A -10.181832 10A -10.181821 11A -10.181263 12A -10.181260 13A -10.181252 14A -10.181248 15A -10.180217 16A -10.180213 17A -10.180026 18A -10.180022 19A -10.179590 20A -10.179586 21A -10.179340 22A -10.179337 23A -0.892104 24A -0.878582 25A -0.855678 26A -0.824591 27A -0.796361 28A -0.784559 29A -0.781205 30A -0.758156 31A -0.745034 32A -0.727613 33A -0.688511 34A -0.677412 35A -0.626070 36A -0.625824 37A -0.609633 38A -0.599136 39A -0.593741 40A -0.579222 41A -0.527288 42A -0.525006 43A -0.523938 44A -0.495533 45A -0.486887 46A -0.472158 47A -0.458705 48A -0.454413 49A -0.453753 50A -0.441605 51A -0.429574 52A -0.423333 53A -0.417019 54A -0.415982 55A -0.412994 56A -0.410712 57A -0.404911 58A -0.395821 59A -0.382166 60A -0.367628 61A -0.364752 62A -0.355241 63A -0.344000 64A -0.337608 65A -0.329879 66A -0.328860 67A -0.315119 68A -0.295330 69A -0.284052 70A -0.265106 71A -0.245932 72A -0.224999 73A -0.176027 Beta Virtual: 74A -0.102487 75A -0.047135 76A -0.027903 77A -0.003220 78A 0.017787 79A 0.023027 80A 0.032708 81A 0.048115 82A 0.048120 83A 0.048217 84A 0.062069 85A 0.065845 86A 0.079226 87A 0.081130 88A 0.081611 89A 0.095617 90A 0.099977 91A 0.114842 92A 0.114942 93A 0.137861 94A 0.139649 95A 0.147089 96A 0.180490 97A 0.181468 98A 0.188232 99A 0.193953 100A 0.220838 101A 0.228474 102A 0.241580 103A 0.248884 104A 0.259902 105A 0.268436 106A 0.273048 107A 0.277808 108A 0.282299 109A 0.289233 110A 0.290616 111A 0.301757 112A 0.304539 113A 0.311420 114A 0.331492 115A 0.343410 116A 0.359913 117A 0.364567 118A 0.371330 119A 0.374896 120A 0.376623 121A 0.376754 122A 0.382669 123A 0.388557 124A 0.390277 125A 0.394324 126A 0.397918 127A 0.402593 128A 0.404101 129A 0.416951 130A 0.418396 131A 0.419777 132A 0.420082 133A 0.420271 134A 0.425784 135A 0.434410 136A 0.438241 137A 0.448781 138A 0.451457 139A 0.454488 140A 0.455922 141A 0.457287 142A 0.460370 143A 0.469286 144A 0.477441 145A 0.478191 146A 0.478986 147A 0.479429 148A 0.481457 149A 0.482395 150A 0.492466 151A 0.493444 152A 0.512300 153A 0.518356 154A 0.518604 155A 0.532048 156A 0.535131 157A 0.558265 158A 0.578178 159A 0.578409 160A 0.587367 161A 0.590808 162A 0.600627 163A 0.605544 164A 0.606464 165A 0.609864 166A 0.616038 167A 0.616465 168A 0.619775 169A 0.633657 170A 0.633837 171A 0.638916 172A 0.644443 173A 0.654748 174A 0.664757 175A 0.671523 176A 0.675029 177A 0.675308 178A 0.709657 179A 0.712051 180A 0.715520 181A 0.717500 182A 0.725935 183A 0.734539 184A 0.752946 185A 0.759077 186A 0.760435 187A 0.776024 188A 0.776851 189A 0.787413 190A 0.787426 191A 0.795110 192A 0.805858 193A 0.808178 194A 0.827338 195A 0.831158 196A 0.841341 197A 0.842143 198A 0.846270 199A 0.878686 200A 0.893137 201A 0.895475 202A 0.914226 203A 0.919142 204A 0.924436 205A 0.940347 206A 0.954116 207A 0.957624 208A 0.964999 209A 0.965020 210A 0.966836 211A 0.986017 212A 1.001697 213A 1.006956 214A 1.025119 215A 1.025998 216A 1.036148 217A 1.043667 218A 1.049280 219A 1.050336 220A 1.054438 221A 1.060737 222A 1.072533 223A 1.073568 224A 1.074469 225A 1.083852 226A 1.097298 227A 1.100049 228A 1.121227 229A 1.127582 230A 1.130557 231A 1.131222 232A 1.139194 233A 1.154265 234A 1.174691 235A 1.176612 236A 1.191994 237A 1.206692 238A 1.230033 239A 1.230369 240A 1.280889 241A 1.282423 242A 1.306699 243A 1.322110 244A 1.331101 245A 1.341806 246A 1.369079 247A 1.395256 248A 1.395527 249A 1.400382 250A 1.406682 251A 1.428419 252A 1.428464 253A 1.432804 254A 1.452764 255A 1.457030 256A 1.463924 257A 1.474490 258A 1.483457 259A 1.493805 260A 1.494988 261A 1.506330 262A 1.508496 263A 1.518582 264A 1.527991 265A 1.535825 266A 1.536632 267A 1.543227 268A 1.543540 269A 1.543834 270A 1.563021 271A 1.574331 272A 1.583105 273A 1.597822 274A 1.598223 275A 1.624528 276A 1.628908 277A 1.648156 278A 1.660970 279A 1.686267 280A 1.693144 281A 1.695229 282A 1.705869 283A 1.712786 284A 1.722552 285A 1.724453 286A 1.728332 287A 1.728683 288A 1.735648 289A 1.776165 290A 1.780226 291A 1.789079 292A 1.792466 293A 1.801404 294A 1.811462 295A 1.814820 296A 1.816130 297A 1.837392 298A 1.840723 299A 1.850306 300A 1.869965 301A 1.872080 302A 1.875205 303A 1.875358 304A 1.881464 305A 1.883149 306A 1.900525 307A 1.910867 308A 1.917288 309A 1.919405 310A 1.923431 311A 1.924687 312A 1.935126 313A 1.936824 314A 1.939299 315A 1.950718 316A 1.969001 317A 1.992525 318A 1.995349 319A 2.003103 320A 2.012424 321A 2.028417 322A 2.051399 323A 2.076987 324A 2.080753 325A 2.093586 326A 2.094711 327A 2.116149 328A 2.136222 329A 2.148941 330A 2.153543 331A 2.169661 332A 2.190881 333A 2.194752 334A 2.216078 335A 2.228911 336A 2.229157 337A 2.239566 338A 2.256946 339A 2.260457 340A 2.271155 341A 2.274370 342A 2.281809 343A 2.288277 344A 2.324289 345A 2.357742 346A 2.387277 347A 2.390185 348A 2.402806 349A 2.426652 350A 2.429927 351A 2.449468 352A 2.454839 353A 2.459708 354A 2.506216 355A 2.517467 356A 2.529960 357A 2.532287 358A 2.546907 359A 2.560640 360A 2.584455 361A 2.584682 362A 2.593363 363A 2.595669 364A 2.604670 365A 2.611040 366A 2.614473 367A 2.621008 368A 2.632749 369A 2.640154 370A 2.643776 371A 2.657245 372A 2.666959 373A 2.670596 374A 2.671955 375A 2.683655 376A 2.686103 377A 2.686156 378A 2.690404 379A 2.695376 380A 2.697587 381A 2.698583 382A 2.701163 383A 2.729375 384A 2.743860 385A 2.747494 386A 2.754576 387A 2.765160 388A 2.770519 389A 2.778999 390A 2.785324 391A 2.790468 392A 2.810000 393A 2.819913 394A 2.851064 395A 2.860202 396A 2.865975 397A 2.870073 398A 2.909848 399A 2.914950 400A 2.917843 401A 2.926352 402A 2.930702 403A 2.945133 404A 2.993313 405A 2.995626 406A 3.030838 407A 3.055861 408A 3.063772 409A 3.071459 410A 3.153453 411A 3.159440 412A 3.164395 413A 3.166967 414A 3.195149 415A 3.230193 416A 3.302619 417A 3.306212 418A 3.308594 419A 3.343096 420A 3.350396 421A 3.353255 422A 3.362124 423A 3.367834 424A 3.381018 425A 3.398081 426A 3.426234 427A 3.428625 428A 3.467631 429A 3.470370 430A 3.497481 431A 3.522330 432A 3.562874 433A 3.581585 434A 3.607353 435A 3.622575 436A 3.628613 437A 3.631956 438A 3.654183 439A 3.668537 440A 3.670060 441A 4.007427 442A 4.007928 443A 4.018175 444A 4.021801 445A 4.152192 446A 4.158379 447A 4.165563 448A 4.202968 449A 4.214781 450A 4.216031 451A 4.252812 452A 4.384527 453A 4.618772 454A 4.788193 455A 4.800743 456A 4.804593 457A 4.816523 458A 4.819290 459A 23.390739 460A 23.536715 461A 23.687574 462A 23.767449 463A 23.811130 464A 23.820836 465A 23.872420 466A 23.909731 467A 23.910045 468A 23.951125 469A 23.972649 470A 23.976353 471A 24.057085 472A 24.080176 473A 24.081140 474A 24.093314 475A 24.110297 476A 24.111051 477A 24.115444 478A 24.124958 479A 24.179309 480A 24.179665 Final Occupation by Irrep: A DOCC [ 73 ] SOCC [ 0 ] @DF-UKS Final Energy: -846.98702416018114 => Energetics <= Nuclear Repulsion Energy = 1489.9738524468691594 One-Electron Energy = -4101.5683340888899693 Two-Electron Energy = 1865.6147504974301228 DFT Exchange-Correlation Energy = -101.0072930155906619 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -846.9870241601811358 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: -0.0001 Z: -0.0023 Electronic Dipole Moment: [e a0] X: 0.0001 Y: 0.0001 Z: 0.0019 Dipole Moment: [e a0] X: 0.0001 Y: 0.0000 Z: -0.0004 Total: 0.0004 Dipole Moment: [D] X: 0.0002 Y: 0.0001 Z: -0.0010 Total: 0.0010 *** tstop() called on gold62.cluster.local at Thu Apr 28 08:47:30 2022 Module time: user time = 4911.48 seconds = 81.86 minutes system time = 163.28 seconds = 2.72 minutes total time = 258 seconds = 4.30 minutes Total time: user time = 94954.71 seconds = 1582.58 minutes system time = 3241.90 seconds = 54.03 minutes total time = 5224 seconds = 87.07 minutes