----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.3.2 release Git: Rev {HEAD} ecbda83 R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017). (doi: 10.1021/acs.jctc.7b00174) Additional Contributions by P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, R. A. Shaw, A. Alenaizan, R. Galvelis, Z. L. Glick, S. Lehtola, and J. P. Misiewicz ----------------------------------------------------------------------- Psi4 started on: Tuesday, 22 September 2020 12:29PM Process ID: 2078 Host: instance-1 PSIDATADIR: /home/kamalsobhy2015/psi4conda/share/psi4 Memory: 500.0 MiB Threads: 8 ==> Input File <== -------------------------------------------------------------------------- memory 30 gb molecule { 0 1 N 3.17737 -0.47324 -1.32021 N 2.00376 -2.54915 -1.31281 N 1.36114 -0.81656 0.16590 N 2.32536 1.29352 -0.01307 N 1.19783 2.80352 1.39571 N 0.00363 1.49582 -0.18222 N -1.18407 2.80923 1.39589 N -0.00640 -2.70190 -0.06169 N -1.36521 -0.81010 0.16593 N -2.01457 -2.53865 -1.31459 N -3.17830 -0.45723 -1.32177 N -2.31898 1.30478 -0.01298 N -4.62599 1.41194 0.39174 N -3.44731 3.31605 -0.41300 N -5.79039 3.45016 -0.00990 C 3.00804 -1.74859 -1.68079 C 2.30251 -0.05952 -0.40190 C 1.20005 -2.00701 -0.39532 C 1.12229 1.90076 0.41424 C 0.00799 3.25811 1.79467 C -1.11301 1.90619 0.41434 C -1.20922 -2.00094 -0.39597 C -2.30236 -0.04825 -0.40239 C -3.01474 -1.73315 -1.68299 C -3.52277 2.04520 -0.01132 C -5.72589 2.16526 0.35411 C -4.61150 3.96534 -0.37377 C 3.53257 2.02842 -0.01158 N 4.63276 1.39049 0.39236 N 3.46298 3.29930 -0.41421 C 5.73608 2.13878 0.35452 C 4.63008 3.94335 -0.37509 N 5.80651 3.42309 -0.01045 C -0.00999 -4.02396 0.36202 N 1.18028 -4.59687 0.59002 N -1.20344 -4.59062 0.58906 C 1.10233 -5.85110 1.02811 C -1.13245 -5.84527 1.02716 N -0.01699 -6.54725 1.25784 H -4.59920 5.00939 -0.67991 H -6.65462 1.68931 0.66203 H 4.62262 4.98722 -0.68200 H 6.66254 1.65887 0.66312 H 2.04676 -6.35591 1.22336 H -2.07968 -6.34510 1.22166 H 0.00991 4.03550 2.55525 H 3.72803 -2.15740 -2.38592 H -3.73600 -2.13812 -2.38903 units angstrom } set { basis 6-31+G* scf_type df } optimize('b3lyp') -------------------------------------------------------------------------- Memory set to 27.940 GiB by Python driver. gradient() will perform analytic gradient computation. *** tstart() called on instance-1 *** at Tue Sep 22 12:29:14 2020 => Loading Basis Set <= Name: 6-31+G* Role: ORBITAL Keyword: BASIS atoms 1-15, 29-30, 33, 35-36, 39 entry N line 138 file /home/kamalsobhy2015/psi4conda/share/psi4/basis/6-31pgs.gbs atoms 16-28, 31-32, 34, 37-38 entry C line 119 file /home/kamalsobhy2015/psi4conda/share/psi4/basis/6-31pgs.gbs atoms 40-48 entry H line 46 file /home/kamalsobhy2015/psi4conda/share/psi4/basis/6-31pgs.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 8 Threads, 28610 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 3.177369879174 -0.472505250305 -1.319848253998 14.003074004430 N 2.003759879174 -2.548415250305 -1.312448253998 14.003074004430 N 1.361139879174 -0.815825250305 0.166261746002 14.003074004430 N 2.325359879174 1.294254749695 -0.012708253998 14.003074004430 N 1.197829879174 2.804254749695 1.396071746002 14.003074004430 N 0.003629879174 1.496554749695 -0.181858253998 14.003074004430 N -1.184070120826 2.809964749695 1.396251746002 14.003074004430 N -0.006400120826 -2.701165250305 -0.061328253998 14.003074004430 N -1.365210120826 -0.809365250305 0.166291746002 14.003074004430 N -2.014570120826 -2.537915250305 -1.314228253998 14.003074004430 N -3.178300120826 -0.456495250305 -1.321408253998 14.003074004430 N -2.318980120826 1.305514749695 -0.012618253998 14.003074004430 N -4.625990120826 1.412674749695 0.392101746002 14.003074004430 N -3.447310120826 3.316784749695 -0.412638253998 14.003074004430 N -5.790390120826 3.450894749695 -0.009538253998 14.003074004430 C 3.008039879174 -1.747855250305 -1.680428253998 12.000000000000 C 2.302509879174 -0.058785250305 -0.401538253998 12.000000000000 C 1.200049879174 -2.006275250305 -0.394958253998 12.000000000000 C 1.122289879174 1.901494749695 0.414601746002 12.000000000000 C 0.007989879174 3.258844749695 1.795031746002 12.000000000000 C -1.113010120826 1.906924749695 0.414701746002 12.000000000000 C -1.209220120826 -2.000205250305 -0.395608253998 12.000000000000 C -2.302360120826 -0.047515250305 -0.402028253998 12.000000000000 C -3.014740120826 -1.732415250305 -1.682628253998 12.000000000000 C -3.522770120826 2.045934749695 -0.010958253998 12.000000000000 C -5.725890120826 2.165994749695 0.354471746002 12.000000000000 C -4.611500120826 3.966074749695 -0.373408253998 12.000000000000 C 3.532569879174 2.029154749695 -0.011218253998 12.000000000000 N 4.632759879174 1.391224749695 0.392721746002 14.003074004430 N 3.462979879174 3.300034749695 -0.413848253998 14.003074004430 C 5.736079879174 2.139514749695 0.354881746002 12.000000000000 C 4.630079879174 3.944084749695 -0.374728253998 12.000000000000 N 5.806509879174 3.423824749695 -0.010088253998 14.003074004430 C -0.009990120826 -4.023225250305 0.362381746002 12.000000000000 N 1.180279879174 -4.596135250305 0.590381746002 14.003074004430 N -1.203440120826 -4.589885250305 0.589421746002 14.003074004430 C 1.102329879174 -5.850365250305 1.028471746002 12.000000000000 C -1.132450120826 -5.844535250305 1.027521746002 12.000000000000 N -0.016990120826 -6.546515250305 1.258201746002 14.003074004430 H -4.599200120826 5.010124749695 -0.679548253998 1.007825032230 H -6.654620120826 1.690044749695 0.662391746002 1.007825032230 H 4.622619879174 4.987954749695 -0.681638253998 1.007825032230 H 6.662539879174 1.659604749695 0.663481746002 1.007825032230 H 2.046759879174 -6.355175250305 1.223721746002 1.007825032230 H -2.079680120826 -6.344365250305 1.222021746002 1.007825032230 H 0.009909879174 4.036234749695 2.555611746002 1.007825032230 H 3.728029879174 -2.156665250305 -2.385558253998 1.007825032230 H -3.736000120826 -2.137385250305 -2.388668253998 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00337 B = 0.00329 C = 0.00179 [cm^-1] Rotational constants: A = 100.93678 B = 98.49378 C = 53.75876 [MHz] Nuclear repulsion = 4230.559672866547771 Charge = 0 Multiplicity = 1 Electrons = 264 Nalpha = 132 Nbeta = 132 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: 6-31+G* Blend: 6-31+G* Number of shells: 330 Number of basis function: 759 Number of Cartesian functions: 759 Spherical Harmonics?: false Max angular momentum: 2 ==> DFT Potential <== => 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) 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 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 1087200 Total Blocks = 7608 Max Points = 256 Max Functions = 525 => Loading Basis Set <= Name: (6-31+G* AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-15, 29-30, 33, 35-36, 39 entry N line 252 file /home/kamalsobhy2015/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 16-28, 31-32, 34, 37-38 entry C line 194 file /home/kamalsobhy2015/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 40-48 entry H line 116 file /home/kamalsobhy2015/psi4conda/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 759 759 0 0 0 0 ------------------------------------------------------- Total 759 759 132 132 132 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 13.208 GiB; user supplied 13.208 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 8 Memory [MiB]: 13525 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 27.7333 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G* AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 1173 Number of basis function: 4164 Number of Cartesian functions: 4164 Spherical Harmonics?: false Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 10.703 [GiB]. Minimum eigenvalue in the overlap matrix is 1.0887043404E-06. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -1841.53964197500341 -1.84154e+03 0.00000e+00 @DF-RKS iter 1: -1839.30051426877571 2.23913e+00 2.68531e-03 DIIS @DF-RKS iter 2: -1838.14882320484617 1.15169e+00 3.39095e-03 DIIS @DF-RKS iter 3: -1841.07333694103454 -2.92451e+00 6.06562e-04 DIIS @DF-RKS iter 4: -1841.15652048179163 -8.31835e-02 2.13787e-04 DIIS @DF-RKS iter 5: -1841.16560815259004 -9.08767e-03 1.02564e-04 DIIS @DF-RKS iter 6: -1841.16823105650428 -2.62290e-03 3.11069e-05 DIIS @DF-RKS iter 7: -1841.16845626726990 -2.25211e-04 1.27338e-05 DIIS @DF-RKS iter 8: -1841.16849828964428 -4.20224e-05 3.12232e-06 DIIS @DF-RKS iter 9: -1841.16850038928897 -2.09964e-06 1.23704e-06 DIIS @DF-RKS iter 10: -1841.16850071813133 -3.28842e-07 5.19576e-07 DIIS @DF-RKS iter 11: -1841.16850078656921 -6.84379e-08 1.22206e-07 DIIS @DF-RKS iter 12: -1841.16850078970197 -3.13275e-09 4.59471e-08 DIIS @DF-RKS iter 13: -1841.16850078992957 -2.27601e-10 3.65683e-08 DIIS @DF-RKS iter 14: -1841.16850079030974 -3.80169e-10 4.53857e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.428898 2A -14.428896 3A -14.420525 4A -14.378797 5A -14.378787 6A -14.378635 7A -14.378612 8A -14.378607 9A -14.377998 10A -14.377978 11A -14.376891 12A -14.376866 13A -14.375747 14A -14.375725 15A -14.375553 16A -14.375547 17A -14.373987 18A -14.373978 19A -14.366216 20A -14.366209 21A -14.360305 22A -10.344978 23A -10.344978 24A -10.344970 25A -10.344967 26A -10.343112 27A -10.343101 28A -10.343080 29A -10.343077 30A -10.335838 31A -10.300300 32A -10.300262 33A -10.300249 34A -10.298200 35A -10.298192 36A -10.298142 37A -10.298138 38A -10.288520 39A -10.288517 40A -1.098576 41A -1.084071 42A -1.079846 43A -1.060488 44A -1.059826 45A -1.053274 46A -1.018498 47A -1.014054 48A -0.987629 49A -0.947273 50A -0.947117 51A -0.939592 52A -0.937985 53A -0.937089 54A -0.935777 55A -0.933134 56A -0.930648 57A -0.925591 58A -0.904220 59A -0.898274 60A -0.894311 61A -0.758068 62A -0.757184 63A -0.740535 64A -0.738107 65A -0.732453 66A -0.719495 67A -0.713216 68A -0.711737 69A -0.700375 70A -0.698999 71A -0.659102 72A -0.656063 73A -0.629257 74A -0.628270 75A -0.609168 76A -0.596984 77A -0.589451 78A -0.586830 79A -0.579634 80A -0.577561 81A -0.567505 82A -0.557652 83A -0.548119 84A -0.514908 85A -0.508974 86A -0.503656 87A -0.499717 88A -0.493568 89A -0.491077 90A -0.486232 91A -0.480583 92A -0.476713 93A -0.475697 94A -0.471176 95A -0.469570 96A -0.468579 97A -0.455671 98A -0.454765 99A -0.443345 100A -0.428348 101A -0.413507 102A -0.413074 103A -0.407511 104A -0.406628 105A -0.400571 106A -0.399794 107A -0.392890 108A -0.387235 109A -0.367807 110A -0.362323 111A -0.360011 112A -0.358645 113A -0.353347 114A -0.352590 115A -0.348895 116A -0.348316 117A -0.344058 118A -0.314673 119A -0.313689 120A -0.311763 121A -0.307967 122A -0.305193 123A -0.300727 124A -0.298933 125A -0.297538 126A -0.297004 127A -0.291117 128A -0.289721 129A -0.285494 130A -0.282590 131A -0.278768 132A -0.277334 Virtual: 133A -0.093005 134A -0.090573 135A -0.087798 136A -0.081931 137A -0.077921 138A -0.075253 139A -0.072871 140A -0.068167 141A -0.062983 142A -0.044348 143A -0.037696 144A -0.019435 145A -0.000890 146A 0.005789 147A 0.007403 148A 0.015000 149A 0.017143 150A 0.019336 151A 0.022550 152A 0.026233 153A 0.026804 154A 0.029645 155A 0.039791 156A 0.039826 157A 0.040767 158A 0.044087 159A 0.044740 160A 0.047937 161A 0.050076 162A 0.050240 163A 0.054692 164A 0.056267 165A 0.064095 166A 0.065135 167A 0.067826 168A 0.068551 169A 0.074132 170A 0.075767 171A 0.080234 172A 0.080604 173A 0.082837 174A 0.085792 175A 0.090327 176A 0.091104 177A 0.091606 178A 0.094057 179A 0.101646 180A 0.104063 181A 0.107761 182A 0.108964 183A 0.111775 184A 0.114319 185A 0.118216 186A 0.119998 187A 0.124178 188A 0.126000 189A 0.126294 190A 0.129262 191A 0.129817 192A 0.130875 193A 0.137038 194A 0.139669 195A 0.144248 196A 0.148711 197A 0.149832 198A 0.151451 199A 0.156900 200A 0.159630 201A 0.160220 202A 0.165866 203A 0.166837 204A 0.170396 205A 0.173134 206A 0.174074 207A 0.177272 208A 0.177700 209A 0.182829 210A 0.184458 211A 0.185458 212A 0.189314 213A 0.189655 214A 0.191562 215A 0.192694 216A 0.194240 217A 0.194823 218A 0.198168 219A 0.198983 220A 0.200870 221A 0.201455 222A 0.203911 223A 0.207726 224A 0.207923 225A 0.212962 226A 0.213712 227A 0.217111 228A 0.220580 229A 0.221878 230A 0.222029 231A 0.223280 232A 0.224513 233A 0.226910 234A 0.227055 235A 0.228434 236A 0.229674 237A 0.229719 238A 0.232003 239A 0.234375 240A 0.235197 241A 0.238221 242A 0.240597 243A 0.241399 244A 0.244142 245A 0.246194 246A 0.246307 247A 0.248953 248A 0.251455 249A 0.252399 250A 0.254936 251A 0.257071 252A 0.260056 253A 0.262114 254A 0.263254 255A 0.263448 256A 0.267506 257A 0.268737 258A 0.269056 259A 0.271385 260A 0.273090 261A 0.275995 262A 0.276575 263A 0.280615 264A 0.282664 265A 0.286228 266A 0.286842 267A 0.287010 268A 0.289054 269A 0.291051 270A 0.292975 271A 0.294731 272A 0.298059 273A 0.298782 274A 0.302276 275A 0.304076 276A 0.304197 277A 0.305972 278A 0.312261 279A 0.313362 280A 0.315125 281A 0.317638 282A 0.318075 283A 0.319657 284A 0.320076 285A 0.322888 286A 0.324858 287A 0.327318 288A 0.331380 289A 0.332236 290A 0.332852 291A 0.337103 292A 0.339131 293A 0.339488 294A 0.341823 295A 0.346910 296A 0.348735 297A 0.351682 298A 0.353047 299A 0.355352 300A 0.360348 301A 0.362987 302A 0.363262 303A 0.367607 304A 0.369870 305A 0.373418 306A 0.380177 307A 0.380999 308A 0.382058 309A 0.383981 310A 0.388464 311A 0.390392 312A 0.391365 313A 0.392963 314A 0.398997 315A 0.400867 316A 0.403719 317A 0.407182 318A 0.408340 319A 0.412944 320A 0.417515 321A 0.418752 322A 0.420405 323A 0.423227 324A 0.425332 325A 0.425739 326A 0.429809 327A 0.431094 328A 0.434864 329A 0.446546 330A 0.447571 331A 0.448837 332A 0.452064 333A 0.454566 334A 0.456187 335A 0.463214 336A 0.468972 337A 0.469218 338A 0.474246 339A 0.475270 340A 0.482850 341A 0.491362 342A 0.492128 343A 0.499302 344A 0.500072 345A 0.502832 346A 0.508059 347A 0.514323 348A 0.519914 349A 0.524937 350A 0.544049 351A 0.549205 352A 0.551722 353A 0.564999 354A 0.576335 355A 0.580031 356A 0.580973 357A 0.589887 358A 0.595682 359A 0.600921 360A 0.601078 361A 0.704087 362A 0.715206 363A 0.724409 364A 0.731572 365A 0.735318 366A 0.736110 367A 0.749549 368A 0.750984 369A 0.758016 370A 0.767661 371A 0.768220 372A 0.773161 373A 0.776673 374A 0.780750 375A 0.785983 376A 0.789110 377A 0.792598 378A 0.798461 379A 0.798757 380A 0.802332 381A 0.805850 382A 0.809271 383A 0.813773 384A 0.813959 385A 0.819544 386A 0.824367 387A 0.825254 388A 0.825272 389A 0.835072 390A 0.835859 391A 0.840254 392A 0.848388 393A 0.855810 394A 0.857975 395A 0.864586 396A 0.868955 397A 0.870023 398A 0.870654 399A 0.875711 400A 0.879577 401A 0.882435 402A 0.885603 403A 0.890444 404A 0.901057 405A 0.902861 406A 0.907259 407A 0.914073 408A 0.916689 409A 0.924661 410A 0.928156 411A 0.929716 412A 0.934771 413A 0.939853 414A 0.943909 415A 0.947035 416A 0.951209 417A 0.957792 418A 0.963151 419A 0.965216 420A 0.965820 421A 0.973846 422A 0.988351 423A 0.994784 424A 0.998442 425A 1.001953 426A 1.003820 427A 1.008785 428A 1.015885 429A 1.022382 430A 1.024863 431A 1.031377 432A 1.037454 433A 1.037542 434A 1.042623 435A 1.043545 436A 1.048846 437A 1.049674 438A 1.050506 439A 1.051220 440A 1.059276 441A 1.059543 442A 1.071886 443A 1.073473 444A 1.076509 445A 1.080971 446A 1.083983 447A 1.085638 448A 1.089871 449A 1.096283 450A 1.098843 451A 1.111181 452A 1.121608 453A 1.130323 454A 1.130904 455A 1.139669 456A 1.144237 457A 1.149232 458A 1.150799 459A 1.164847 460A 1.168731 461A 1.174123 462A 1.187229 463A 1.194783 464A 1.196142 465A 1.198891 466A 1.205661 467A 1.215614 468A 1.216950 469A 1.220492 470A 1.227580 471A 1.232640 472A 1.233228 473A 1.237686 474A 1.244484 475A 1.250521 476A 1.255765 477A 1.262010 478A 1.269150 479A 1.271015 480A 1.273343 481A 1.281834 482A 1.288552 483A 1.289314 484A 1.293252 485A 1.294031 486A 1.308641 487A 1.314471 488A 1.315291 489A 1.322038 490A 1.323537 491A 1.332497 492A 1.335204 493A 1.335623 494A 1.336854 495A 1.344636 496A 1.350534 497A 1.360820 498A 1.361979 499A 1.368370 500A 1.372822 501A 1.373364 502A 1.378835 503A 1.391081 504A 1.411331 505A 1.416218 506A 1.426134 507A 1.429703 508A 1.434491 509A 1.438505 510A 1.441984 511A 1.444616 512A 1.451493 513A 1.461062 514A 1.464231 515A 1.465634 516A 1.465757 517A 1.467726 518A 1.477806 519A 1.478264 520A 1.482660 521A 1.490240 522A 1.495197 523A 1.495799 524A 1.499796 525A 1.501986 526A 1.504082 527A 1.504665 528A 1.513126 529A 1.513818 530A 1.520535 531A 1.527351 532A 1.533936 533A 1.542435 534A 1.546171 535A 1.559877 536A 1.580210 537A 1.594765 538A 1.599488 539A 1.608459 540A 1.626752 541A 1.639377 542A 1.641909 543A 1.659703 544A 1.668050 545A 1.671893 546A 1.677412 547A 1.684302 548A 1.701910 549A 1.711165 550A 1.727138 551A 1.743852 552A 1.745684 553A 1.757060 554A 1.760277 555A 1.763896 556A 1.764229 557A 1.773745 558A 1.778260 559A 1.782926 560A 1.787805 561A 1.800498 562A 1.808313 563A 1.809279 564A 1.822982 565A 1.823817 566A 1.828510 567A 1.832064 568A 1.838259 569A 1.841835 570A 1.846580 571A 1.858451 572A 1.863529 573A 1.869167 574A 1.876915 575A 1.879285 576A 1.885813 577A 1.886515 578A 1.889317 579A 1.895671 580A 1.903193 581A 1.907272 582A 1.909981 583A 1.943040 584A 1.955855 585A 1.970747 586A 1.976319 587A 2.016157 588A 2.022396 589A 2.033186 590A 2.037073 591A 2.053118 592A 2.055165 593A 2.064329 594A 2.069896 595A 2.102388 596A 2.105972 597A 2.140575 598A 2.153298 599A 2.154214 600A 2.157611 601A 2.161152 602A 2.165274 603A 2.171948 604A 2.175412 605A 2.184411 606A 2.187149 607A 2.199496 608A 2.200279 609A 2.222915 610A 2.223725 611A 2.225805 612A 2.238002 613A 2.247302 614A 2.252791 615A 2.253709 616A 2.254797 617A 2.262572 618A 2.265462 619A 2.289179 620A 2.295650 621A 2.302915 622A 2.305413 623A 2.310947 624A 2.313675 625A 2.330382 626A 2.337741 627A 2.350390 628A 2.362065 629A 2.368256 630A 2.369420 631A 2.372446 632A 2.372971 633A 2.377326 634A 2.379902 635A 2.380303 636A 2.383314 637A 2.387570 638A 2.388017 639A 2.405690 640A 2.413919 641A 2.415958 642A 2.417964 643A 2.433397 644A 2.454582 645A 2.456017 646A 2.474739 647A 2.481920 648A 2.491828 649A 2.499795 650A 2.516916 651A 2.520385 652A 2.533457 653A 2.544004 654A 2.563937 655A 2.567975 656A 2.580601 657A 2.587774 658A 2.604487 659A 2.610212 660A 2.628772 661A 2.654712 662A 2.657895 663A 2.669299 664A 2.670083 665A 2.676730 666A 2.678526 667A 2.678868 668A 2.684642 669A 2.695309 670A 2.701505 671A 2.701933 672A 2.716519 673A 2.721394 674A 2.724676 675A 2.729488 676A 2.733548 677A 2.740999 678A 2.746013 679A 2.752299 680A 2.772463 681A 2.779650 682A 2.792330 683A 2.807270 684A 2.817410 685A 2.826737 686A 2.833144 687A 2.845089 688A 2.859949 689A 2.862407 690A 2.885504 691A 2.900487 692A 2.913574 693A 2.918352 694A 2.938916 695A 2.944151 696A 2.952263 697A 2.963156 698A 2.973614 699A 2.976184 700A 3.005434 701A 3.009743 702A 3.024932 703A 3.062039 704A 3.062061 705A 3.071876 706A 3.081088 707A 3.106882 708A 3.128136 709A 3.173080 710A 3.234726 711A 3.277254 712A 3.279615 713A 3.286742 714A 3.339669 715A 3.362188 716A 3.394144 717A 3.398795 718A 3.434917 719A 3.448014 720A 3.455791 721A 4.158244 722A 4.183647 723A 4.187985 724A 4.191889 725A 4.225228 726A 4.241381 727A 4.260673 728A 4.287993 729A 4.325803 730A 4.355960 731A 4.365015 732A 4.372776 733A 4.376727 734A 4.383113 735A 4.389583 736A 4.416137 737A 4.418751 738A 4.441228 739A 4.443241 740A 4.453069 741A 4.462469 742A 4.472541 743A 4.475089 744A 4.489590 745A 4.506158 746A 4.524543 747A 4.532336 748A 4.554955 749A 4.563582 750A 4.594411 751A 4.595640 752A 4.620693 753A 4.627197 754A 4.631241 755A 4.649734 756A 4.661593 757A 4.710929 758A 4.757725 759A 4.792676 Final Occupation by Irrep: A DOCC [ 132 ] @DF-RKS Final Energy: -1841.16850079030974 => Energetics <= Nuclear Repulsion Energy = 4230.5596728665477713 One-Electron Energy = -10915.6021521607053728 Two-Electron Energy = 5042.8671745235933486 DFT Exchange-Correlation Energy = -198.9931960197451417 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -1841.1685007903092810 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: 0.0003 Y: 0.3662 Z: 0.1799 Electronic Dipole Moment: [e a0] X: 0.0010 Y: 0.1573 Z: -0.3437 Dipole Moment: [e a0] X: 0.0014 Y: 0.5235 Z: -0.1638 Total: 0.5485 Dipole Moment: [D] X: 0.0034 Y: 1.3306 Z: -0.4163 Total: 1.3942 *** tstop() called on instance-1 at Tue Sep 22 14:34:11 2020 Module time: user time = 2688.77 seconds = 44.81 minutes system time = 377.76 seconds = 6.30 minutes total time = 7497 seconds = 124.95 minutes Total time: user time = 2688.77 seconds = 44.81 minutes system time = 377.76 seconds = 6.30 minutes total time = 7497 seconds = 124.95 minutes *** tstart() called on instance-1 *** at Tue Sep 22 14:34:11 2020 ------------------------------------------------------------ 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 ------------ ----------------- ----------------- ----------------- ----------------- N 3.177369879174 -0.472505250305 -1.319848253998 14.003074004430 N 2.003759879174 -2.548415250305 -1.312448253998 14.003074004430 N 1.361139879174 -0.815825250305 0.166261746002 14.003074004430 N 2.325359879174 1.294254749695 -0.012708253998 14.003074004430 N 1.197829879174 2.804254749695 1.396071746002 14.003074004430 N 0.003629879174 1.496554749695 -0.181858253998 14.003074004430 N -1.184070120826 2.809964749695 1.396251746002 14.003074004430 N -0.006400120826 -2.701165250305 -0.061328253998 14.003074004430 N -1.365210120826 -0.809365250305 0.166291746002 14.003074004430 N -2.014570120826 -2.537915250305 -1.314228253998 14.003074004430 N -3.178300120826 -0.456495250305 -1.321408253998 14.003074004430 N -2.318980120826 1.305514749695 -0.012618253998 14.003074004430 N -4.625990120826 1.412674749695 0.392101746002 14.003074004430 N -3.447310120826 3.316784749695 -0.412638253998 14.003074004430 N -5.790390120826 3.450894749695 -0.009538253998 14.003074004430 C 3.008039879174 -1.747855250305 -1.680428253998 12.000000000000 C 2.302509879174 -0.058785250305 -0.401538253998 12.000000000000 C 1.200049879174 -2.006275250305 -0.394958253998 12.000000000000 C 1.122289879174 1.901494749695 0.414601746002 12.000000000000 C 0.007989879174 3.258844749695 1.795031746002 12.000000000000 C -1.113010120826 1.906924749695 0.414701746002 12.000000000000 C -1.209220120826 -2.000205250305 -0.395608253998 12.000000000000 C -2.302360120826 -0.047515250305 -0.402028253998 12.000000000000 C -3.014740120826 -1.732415250305 -1.682628253998 12.000000000000 C -3.522770120826 2.045934749695 -0.010958253998 12.000000000000 C -5.725890120826 2.165994749695 0.354471746002 12.000000000000 C -4.611500120826 3.966074749695 -0.373408253998 12.000000000000 C 3.532569879174 2.029154749695 -0.011218253998 12.000000000000 N 4.632759879174 1.391224749695 0.392721746002 14.003074004430 N 3.462979879174 3.300034749695 -0.413848253998 14.003074004430 C 5.736079879174 2.139514749695 0.354881746002 12.000000000000 C 4.630079879174 3.944084749695 -0.374728253998 12.000000000000 N 5.806509879174 3.423824749695 -0.010088253998 14.003074004430 C -0.009990120826 -4.023225250305 0.362381746002 12.000000000000 N 1.180279879174 -4.596135250305 0.590381746002 14.003074004430 N -1.203440120826 -4.589885250305 0.589421746002 14.003074004430 C 1.102329879174 -5.850365250305 1.028471746002 12.000000000000 C -1.132450120826 -5.844535250305 1.027521746002 12.000000000000 N -0.016990120826 -6.546515250305 1.258201746002 14.003074004430 H -4.599200120826 5.010124749695 -0.679548253998 1.007825032230 H -6.654620120826 1.690044749695 0.662391746002 1.007825032230 H 4.622619879174 4.987954749695 -0.681638253998 1.007825032230 H 6.662539879174 1.659604749695 0.663481746002 1.007825032230 H 2.046759879174 -6.355175250305 1.223721746002 1.007825032230 H -2.079680120826 -6.344365250305 1.222021746002 1.007825032230 H 0.009909879174 4.036234749695 2.555611746002 1.007825032230 H 3.728029879174 -2.156665250305 -2.385558253998 1.007825032230 H -3.736000120826 -2.137385250305 -2.388668253998 1.007825032230 Nuclear repulsion = 4230.559672866547771 ==> Basis Set <== Basis Set: 6-31+G* Blend: 6-31+G* Number of shells: 330 Number of basis function: 759 Number of Cartesian functions: 759 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory [MiB]: 21457 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31+G* AUX) Blend: HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 1173 Number of basis function: 4164 Number of Cartesian functions: 4164 Spherical Harmonics?: false Max angular momentum: 3