----------------------------------------------------------------------- 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: Monday, 17 February 2020 07:45PM Process ID: 6180 Host: nxv42 PSIDATADIR: /data/home/btx629/.conda/envs/p4env/share/psi4 Memory: 500.0 MiB Threads: 4 ==> Input File <== -------------------------------------------------------------------------- #! psi4 CIS calculation, large basis, CIS memory 28 gb molecule mon24 { Cl 0.700073 -2.280100 -0.482355 C 0.125906 -2.252999 1.141998 C 0.648827 -3.232031 1.972509 C -0.836644 -1.334384 1.588242 C 0.235756 -3.280856 3.291430 H 1.363429 -3.952167 1.586980 C -1.282861 -1.471172 2.910563 C -1.530614 -0.312299 0.752493 Cl 1.013991 -4.434409 4.332136 C -0.758589 -2.427586 3.763462 H -2.054668 -0.793137 3.270704 O -2.734134 -0.188875 0.783162 N -0.740234 0.448993 -0.120840 H -1.118466 -2.499602 4.781728 C -1.199475 0.925849 -1.372168 C 0.635003 0.763584 -0.015658 C -0.102236 1.455220 -2.083083 C -2.482041 0.921186 -1.915107 C 1.507809 0.603650 1.060507 C 1.053888 1.366180 -1.218249 C -0.277498 1.957651 -3.372235 C -2.641717 1.468020 -3.188242 H -3.324729 0.527789 -1.359628 H 1.188431 0.156798 1.996520 C 2.822210 1.038786 0.894293 C 2.366357 1.818181 -1.355588 H 0.568913 2.355005 -3.928710 C -1.568193 1.960547 -3.923967 H -3.634937 1.485360 -3.627151 C 3.248540 1.643013 -0.294837 H 3.538095 0.898754 1.700532 H 2.686694 2.306894 -2.273781 H -1.716142 2.364338 -4.930886 H 4.273736 1.981160 -0.377888 symmetry c1 } set { basis 6-311++G** follow_root 1 num_roots 2 freeze_core True } energy('ci1') gradient('ci1') -------------------------------------------------------------------------- Memory set to 26.077 GiB by Python driver. *** tstart() called on nxv42 *** at Mon Feb 17 19:45:17 2020 => Loading Basis Set <= Name: 6-311++G** Role: ORBITAL Keyword: BASIS atoms 1, 9 entry CL line 458 file /data/home/btx629/.conda/envs/p4env/share/psi4/basis/6-311ppgss.gbs atoms 2-5, 7-8, 10, 15-22, 25-26, 28, 30 entry C line 119 file /data/home/btx629/.conda/envs/p4env/share/psi4/basis/6-311ppgss.gbs atoms 6, 11, 14, 23-24, 27, 29, 31-34 entry H line 42 file /data/home/btx629/.conda/envs/p4env/share/psi4/basis/6-311ppgss.gbs atoms 12 entry O line 161 file /data/home/btx629/.conda/envs/p4env/share/psi4/basis/6-311ppgss.gbs atoms 13 entry N line 140 file /data/home/btx629/.conda/envs/p4env/share/psi4/basis/6-311ppgss.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 4 Threads, 26702 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- CL 0.678840129795 -1.668525830252 -0.853738050966 34.968852682000 C 0.104673129795 -1.641424830252 0.770614949034 12.000000000000 C 0.627594129795 -2.620456830252 1.601125949034 12.000000000000 C -0.857876870205 -0.722809830252 1.216858949034 12.000000000000 C 0.214523129795 -2.669281830252 2.920046949034 12.000000000000 H 1.342196129795 -3.340592830252 1.215596949034 1.007825032230 C -1.304093870205 -0.859597830252 2.539179949034 12.000000000000 C -1.551846870205 0.299275169748 0.381109949034 12.000000000000 CL 0.992758129795 -3.822834830252 3.960752949034 34.968852682000 C -0.779821870205 -1.816011830252 3.392078949034 12.000000000000 H -2.075900870205 -0.181562830252 2.899320949034 1.007825032230 O -2.755366870205 0.422699169748 0.411778949034 15.994914619570 N -0.761466870205 1.060567169748 -0.492223050966 14.003074004430 H -1.139698870205 -1.888027830252 4.410344949034 1.007825032230 C -1.220707870205 1.537423169748 -1.743551050966 12.000000000000 C 0.613770129795 1.375158169748 -0.387041050966 12.000000000000 C -0.123468870205 2.066794169748 -2.454466050966 12.000000000000 C -2.503273870205 1.532760169748 -2.286490050966 12.000000000000 C 1.486576129795 1.215224169748 0.689123949034 12.000000000000 C 1.032655129795 1.977754169748 -1.589632050966 12.000000000000 C -0.298730870205 2.569225169748 -3.743618050966 12.000000000000 C -2.662949870205 2.079594169748 -3.559625050966 12.000000000000 H -3.345961870205 1.139363169748 -1.731011050966 1.007825032230 H 1.167198129795 0.768372169748 1.625136949034 1.007825032230 C 2.800977129795 1.650360169748 0.522909949034 12.000000000000 C 2.345124129795 2.429755169748 -1.726971050966 12.000000000000 H 0.547680129795 2.966579169748 -4.300093050966 1.007825032230 C -1.589425870205 2.572121169748 -4.295350050966 12.000000000000 H -3.656169870205 2.096934169748 -3.998534050966 1.007825032230 C 3.227307129795 2.254587169748 -0.666220050966 12.000000000000 H 3.516862129795 1.510328169748 1.329148949034 1.007825032230 H 2.665461129795 2.918468169748 -2.645164050966 1.007825032230 H -1.737374870205 2.975912169748 -5.302269050966 1.007825032230 H 4.252503129795 2.592734169748 -0.749271050966 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.01500 B = 0.00497 C = 0.00426 [cm^-1] Rotational constants: A = 449.79748 B = 149.13430 C = 127.84064 [MHz] Nuclear repulsion = 2080.853803034992779 Charge = 0 Multiplicity = 1 Electrons = 174 Nalpha = 87 Nbeta = 87 ==> Algorithm <== SCF Algorithm Type is PK. 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: 6-311++G** Blend: 6-311++G** Number of shells: 293 Number of basis function: 599 Number of Cartesian functions: 622 Spherical Harmonics?: true Max angular momentum: 2 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 599 599 0 0 0 0 ------------------------------------------------------- Total 599 599 87 87 87 0 ------------------------------------------------------- ==> Integral Setup <== Using integral reordering PK algorithm. Sizing the integral batches needed. Building batch lookup table. Calculation information: Number of atoms: 34 Number of AO shells: 293 Number of primitives: 528 Number of atomic orbitals: 622 Number of basis functions: 599 Integral cutoff 1.00e-12 Number of threads: 4 Batch 1 pq = [ 0, 68738] index = [ 0,2362490691] size = 2362490691 Batch 2 pq = [ 68738, 97210] index = [ 2362490691,4724940655] size = 2362449964 Batch 3 pq = [ 97210, 119057] index = [ 4724940655,7087344153] size = 2362403498 Batch 4 pq = [ 119057, 137475] index = [ 7087344153,9449756550] size = 2362412397 Batch 5 pq = [ 137475, 153702] index = [ 9449756550,11812229253] size = 2362472703 Batch 6 pq = [ 153702, 168372] index = [ 11812229253,14174649378] size = 2362420125 Batch 7 pq = [ 168372, 179700] index = [ 14174649378,16146134850] size = 1971485472 Task number: 110 Buffer size: 147656250 Buffer per thread: 2