Entering Gaussian System, Link 0=g09 Input=CH3SH.inp Output=CH3SH.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2639.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2640. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Mar-2019 ****************************************** ------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint ------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 13:23:29 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C S 1 CS H 2 SH 1 CSH H 1 CHA 2 HACS 3 180. 0 X 1 1. 2 XCS 3 0. 0 H 1 CHB 5 HALF 2 90. 0 H 1 CHB 5 HALF 2 -90. 0 Variables: CS 1.82939 SH 1.34584 CHA 1.0914 CHB 1.0907 CSH 97.10359 HACS 106.02326 XCS 129.48465 HALF 55.21416 NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 IAtWgt= 12 32 1 1 1 1 AtmWgt= 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Mar 27 13:23:29 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 16 0 0.000000 0.000000 1.829390 3 1 0 1.335512 0.000000 1.995822 4 1 0 -1.048998 0.000000 -0.301256 5 1 0 0.480253 0.895780 -0.395674 6 1 0 0.480253 -0.895780 -0.395674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.829390 0.000000 3 H 2.401437 1.345843 0.000000 4 H 1.091399 2.374879 3.310960 0.000000 5 H 1.090698 2.446217 2.693166 1.774808 0.000000 6 H 1.090698 2.446217 2.693166 1.774808 1.791560 6 6 H 0.000000 Stoichiometry CH4S Framework group CS[SG(CH2S),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047962 1.160518 0.000000 2 16 0 -0.047962 -0.668872 0.000000 3 1 0 1.287550 -0.835304 0.000000 4 1 0 -1.096960 1.461774 0.000000 5 1 0 0.432291 1.556192 0.895780 6 1 0 0.432291 1.556192 -0.895780 --------------------------------------------------------------------- Rotational constants (GHZ): 102.6550132 12.7717235 12.2491091 Leave Link 202 at Wed Mar 27 13:23:29 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 12 primitive shells out of 92 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 -0.090635670085 2.193060453655 0.000000000000 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 Atom C1 Shell 2 S 7 bf 2 - 2 -0.090635670085 2.193060453655 0.000000000000 0.6665000000D+04 0.7733547404D-05 0.2280000000D+03 0.2780721367D-03 0.6471000000D+02 -0.2578756542D-02 0.2106000000D+02 -0.8950876838D-02 0.7495000000D+01 -0.1060588547D+00 0.2797000000D+01 -0.1315176856D+00 0.5215000000D+00 0.1099486598D+01 Atom C1 Shell 3 S 1 bf 3 - 3 -0.090635670085 2.193060453655 0.000000000000 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 P 3 bf 4 - 6 -0.090635670085 2.193060453655 0.000000000000 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C1 Shell 5 P 1 bf 7 - 9 -0.090635670085 2.193060453655 0.000000000000 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 6 D 1 bf 10 - 14 -0.090635670085 2.193060453655 0.000000000000 0.5500000000D+00 0.1000000000D+01 Atom S2 Shell 7 S 9 bf 15 - 15 -0.090635670085 -1.263985693276 0.000000000000 0.1108000000D+06 0.2473264502D-03 0.1661000000D+05 0.1917849609D-02 0.3781000000D+04 0.9949164926D-02 0.1071000000D+04 0.4024606574D-01 0.3498000000D+03 0.1284272288D+00 0.1263000000D+03 0.3030281224D+00 0.4926000000D+02 0.4205361301D+00 0.2016000000D+02 0.2302228118D+00 0.5720000000D+01 0.2021310901D-01 Atom S2 Shell 8 S 8 bf 16 - 16 -0.090635670085 -1.263985693276 0.000000000000 0.3781000000D+04 -0.5704258203D-04 0.1071000000D+04 -0.1860388020D-03 0.3498000000D+03 -0.3427009259D-02 0.1263000000D+03 -0.1562304640D-01 0.4926000000D+02 -0.8130386109D-01 0.2016000000D+02 -0.5831059483D-01 0.5720000000D+01 0.5046764331D+00 0.2182000000D+01 0.5994579212D+00 Atom S2 Shell 9 S 8 bf 17 - 17 -0.090635670085 -1.263985693276 0.000000000000 0.3781000000D+04 -0.7060308248D-05 0.1071000000D+04 0.2628275250D-04 0.1263000000D+03 0.1430252033D-02 0.4926000000D+02 0.4150870042D-02 0.2016000000D+02 0.1071433285D-01 0.5720000000D+01 -0.1137041117D+00 0.2182000000D+01 -0.4134807352D+00 0.4327000000D+00 0.1219112878D+01 Atom S2 Shell 10 S 1 bf 18 - 18 -0.090635670085 -1.263985693276 0.000000000000 0.1570000000D+00 0.1000000000D+01 Atom S2 Shell 11 P 6 bf 19 - 21 -0.090635670085 -1.263985693276 0.000000000000 0.3997000000D+03 0.4492098529D-02 0.9419000000D+02 0.3429423432D-01 0.2975000000D+02 0.1448173162D+00 0.1077000000D+02 0.3552755390D+00 0.4119000000D+01 0.4613191954D+00 0.1625000000D+01 0.2056299248D+00 Atom S2 Shell 12 P 6 bf 22 - 24 -0.090635670085 -1.263985693276 0.000000000000 0.9419000000D+02 0.3591120971D-03 0.2975000000D+02 -0.2649934096D-02 0.1077000000D+02 -0.2500977796D-02 0.4119000000D+01 -0.4704960514D-01 0.1625000000D+01 0.1371651777D+00 0.4726000000D+00 0.9235408885D+00 Atom S2 Shell 13 P 1 bf 25 - 27 -0.090635670085 -1.263985693276 0.000000000000 0.1407000000D+00 0.1000000000D+01 Atom S2 Shell 14 D 1 bf 28 - 32 -0.090635670085 -1.263985693276 0.000000000000 0.4790000000D+00 0.1000000000D+01 Atom H3 Shell 15 S 3 bf 33 - 33 2.433116402610 -1.578496271018 0.000000000000 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 16 S 1 bf 34 - 34 2.433116402610 -1.578496271018 0.000000000000 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 17 P 1 bf 35 - 37 2.433116402610 -1.578496271018 0.000000000000 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 18 S 3 bf 38 - 38 -2.072954395657 2.762352079608 0.000000000000 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H4 Shell 19 S 1 bf 39 - 39 -2.072954395657 2.762352079608 0.000000000000 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 20 P 1 bf 40 - 42 -2.072954395657 2.762352079608 0.000000000000 0.7270000000D+00 0.1000000000D+01 Atom H5 Shell 21 S 3 bf 43 - 43 0.816911367463 2.940776280946 1.692778433249 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H5 Shell 22 S 1 bf 44 - 44 0.816911367463 2.940776280946 1.692778433249 0.1220000000D+00 0.1000000000D+01 Atom H5 Shell 23 P 1 bf 45 - 47 0.816911367463 2.940776280946 1.692778433249 0.7270000000D+00 0.1000000000D+01 Atom H6 Shell 24 S 3 bf 48 - 48 0.816911367463 2.940776280946 -1.692778433249 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H6 Shell 25 S 1 bf 49 - 49 0.816911367463 2.940776280946 -1.692778433249 0.1220000000D+00 0.1000000000D+01 Atom H6 Shell 26 P 1 bf 50 - 52 0.816911367463 2.940776280946 -1.692778433249 0.7270000000D+00 0.1000000000D+01 There are 38 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 36 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 52 basis functions, 132 primitive gaussians, 54 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 56.0459244567 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Mar 27 13:23:30 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 52 RedAO= T EigKep= 2.05D-02 NBF= 36 16 NBsUse= 52 1.00D-06 EigRej= -1.00D+00 NBFU= 36 16 Leave Link 302 at Wed Mar 27 13:23:30 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 13:23:30 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -437.479890162877 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') The electronic state of the initial guess is 1-A'. Leave Link 401 at Wed Mar 27 13:23:30 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1877412. IVT= 28118 IEndB= 28118 NGot= 33554432 MDV= 32546585 LenX= 32546585 LenY= 32543228 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -437.628312923654 DIIS: error= 3.64D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -437.628312923654 IErMin= 1 ErrMin= 3.64D-02 ErrMax= 3.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 1.20D-01 IDIUse=3 WtCom= 6.36D-01 WtEn= 3.64D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.598 Goal= None Shift= 0.000 GapD= 0.598 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=6.25D-03 MaxDP=1.10D-01 OVMax= 1.25D-01 Cycle 2 Pass 1 IDiag 1: E= -437.707158966163 Delta-E= -0.078846042509 Rises=F Damp=F DIIS: error= 1.54D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -437.707158966163 IErMin= 2 ErrMin= 1.54D-02 ErrMax= 1.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-02 BMatP= 1.20D-01 IDIUse=3 WtCom= 8.46D-01 WtEn= 1.54D-01 Coeff-Com: 0.237D+00 0.763D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.200D+00 0.800D+00 Gap= 0.519 Goal= None Shift= 0.000 RMSDP=2.15D-03 MaxDP=3.31D-02 DE=-7.88D-02 OVMax= 4.12D-02 Cycle 3 Pass 1 IDiag 1: E= -437.724599074304 Delta-E= -0.017440108141 Rises=F Damp=F DIIS: error= 3.22D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -437.724599074304 IErMin= 3 ErrMin= 3.22D-03 ErrMax= 3.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-04 BMatP= 1.79D-02 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.22D-02 Coeff-Com: -0.241D-01 0.124D+00 0.900D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.233D-01 0.120D+00 0.904D+00 Gap= 0.512 Goal= None Shift= 0.000 RMSDP=4.86D-04 MaxDP=7.29D-03 DE=-1.74D-02 OVMax= 1.08D-02 Cycle 4 Pass 1 IDiag 1: E= -437.725507477847 Delta-E= -0.000908403543 Rises=F Damp=F DIIS: error= 6.44D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -437.725507477847 IErMin= 4 ErrMin= 6.44D-04 ErrMax= 6.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 7.49D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.44D-03 Coeff-Com: -0.190D-03-0.319D-01-0.867D-01 0.112D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.189D-03-0.317D-01-0.861D-01 0.112D+01 Gap= 0.511 Goal= None Shift= 0.000 RMSDP=9.24D-05 MaxDP=8.50D-04 DE=-9.08D-04 OVMax= 1.87D-03 Cycle 5 Pass 1 IDiag 1: E= -437.725532506808 Delta-E= -0.000025028960 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -437.725532506808 IErMin= 5 ErrMin= 1.30D-04 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-07 BMatP= 1.25D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: 0.963D-03-0.677D-02-0.450D-01-0.717D-01 0.112D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.962D-03-0.676D-02-0.449D-01-0.716D-01 0.112D+01 Gap= 0.511 Goal= None Shift= 0.000 RMSDP=3.45D-05 MaxDP=5.23D-04 DE=-2.50D-05 OVMax= 7.05D-04 Cycle 6 Pass 1 IDiag 1: E= -437.725534340546 Delta-E= -0.000001833738 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -437.725534340546 IErMin= 6 ErrMin= 1.76D-05 ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-08 BMatP= 6.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.545D-04 0.182D-02 0.900D-02-0.211D-01-0.187D+00 0.120D+01 Coeff: -0.545D-04 0.182D-02 0.900D-02-0.211D-01-0.187D+00 0.120D+01 Gap= 0.511 Goal= None Shift= 0.000 RMSDP=8.10D-06 MaxDP=6.86D-05 DE=-1.83D-06 OVMax= 1.57D-04 Cycle 7 Pass 1 IDiag 1: E= -437.725534422904 Delta-E= -0.000000082358 Rises=F Damp=F DIIS: error= 6.91D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -437.725534422904 IErMin= 7 ErrMin= 6.91D-06 ErrMax= 6.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 2.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.917D-04 0.449D-03 0.357D-02 0.554D-02-0.806D-01-0.914D-02 Coeff-Com: 0.108D+01 Coeff: -0.917D-04 0.449D-03 0.357D-02 0.554D-02-0.806D-01-0.914D-02 Coeff: 0.108D+01 Gap= 0.511 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=2.42D-05 DE=-8.24D-08 OVMax= 4.81D-05 Cycle 8 Pass 1 IDiag 1: E= -437.725534428988 Delta-E= -0.000000006084 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -437.725534428988 IErMin= 8 ErrMin= 1.66D-06 ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 2.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-04-0.202D-03-0.120D-02-0.266D-03 0.311D-01-0.914D-01 Coeff-Com: -0.178D+00 0.124D+01 Coeff: 0.197D-04-0.202D-03-0.120D-02-0.266D-03 0.311D-01-0.914D-01 Coeff: -0.178D+00 0.124D+01 Gap= 0.511 Goal= None Shift= 0.000 RMSDP=6.81D-07 MaxDP=7.37D-06 DE=-6.08D-09 OVMax= 1.58D-05 Cycle 9 Pass 1 IDiag 1: E= -437.725534429473 Delta-E= -0.000000000485 Rises=F Damp=F DIIS: error= 2.31D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -437.725534429473 IErMin= 9 ErrMin= 2.31D-07 ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-12 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-05 0.309D-04 0.151D-03-0.427D-03-0.301D-02 0.216D-01 Coeff-Com: -0.156D-01-0.275D+00 0.127D+01 Coeff: -0.169D-05 0.309D-04 0.151D-03-0.427D-03-0.301D-02 0.216D-01 Coeff: -0.156D-01-0.275D+00 0.127D+01 Gap= 0.511 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=1.46D-06 DE=-4.85D-10 OVMax= 3.10D-06 Cycle 10 Pass 1 IDiag 1: E= -437.725534429488 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 4.66D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -437.725534429488 IErMin=10 ErrMin= 4.66D-08 ErrMax= 4.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-13 BMatP= 5.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.804D-06 0.776D-05 0.477D-04 0.961D-06-0.113D-02 0.326D-02 Coeff-Com: 0.740D-02-0.409D-01-0.299D-01 0.106D+01 Coeff: -0.804D-06 0.776D-05 0.477D-04 0.961D-06-0.113D-02 0.326D-02 Coeff: 0.740D-02-0.409D-01-0.299D-01 0.106D+01 Gap= 0.511 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=2.24D-07 DE=-1.47D-11 OVMax= 4.43D-07 Cycle 11 Pass 1 IDiag 1: E= -437.725534429489 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.41D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -437.725534429489 IErMin=11 ErrMin= 1.41D-08 ErrMax= 1.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-14 BMatP= 1.88D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-06-0.295D-05-0.147D-04 0.261D-04 0.328D-03-0.185D-02 Coeff-Com: 0.234D-03 0.229D-01-0.830D-01-0.113D+00 0.117D+01 Coeff: 0.196D-06-0.295D-05-0.147D-04 0.261D-04 0.328D-03-0.185D-02 Coeff: 0.234D-03 0.229D-01-0.830D-01-0.113D+00 0.117D+01 Gap= 0.511 Goal= None Shift= 0.000 RMSDP=6.12D-09 MaxDP=6.23D-08 DE=-1.82D-12 OVMax= 1.15D-07 SCF Done: E(ROHF) = -437.725534429 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0002 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 4.376441995462D+02 PE=-1.152224314456D+03 EE= 2.208086560233D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 13:23:31 2019, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 7.05D-06 Largest core mixing into a valence orbital is 5.59D-06 Largest valence mixing into a core orbital is 7.05D-06 Largest core mixing into a valence orbital is 5.59D-06 Range of M.O.s used for correlation: 2 52 NBasis= 52 NAE= 13 NBE= 13 NFC= 1 NFV= 0 NROrb= 51 NOA= 12 NOB= 12 NVA= 39 NVB= 39 Singles contribution to E2= -0.7149808938D-15 Leave Link 801 at Wed Mar 27 13:23:32 2019, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 12 LenV= 33310826 LASXX= 330396 LTotXX= 330396 LenRXX= 702900 LTotAB= 372504 MaxLAS= 793764 LenRXY= 0 NonZer= 1033296 LenScr= 2162688 LnRSAI= 793764 LnScr1= 1769472 LExtra= 0 Total= 5428824 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 12. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 12 LenV= 33310826 LASXX= 330396 LTotXX= 330396 LenRXX= 548640 LTotAB= 218244 MaxLAS= 793764 LenRXY= 0 NonZer= 879036 LenScr= 1966080 LnRSAI= 793764 LnScr1= 1769472 LExtra= 0 Total= 5077956 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 12. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1285194280D-01 E2= -0.3333144685D-01 alpha-beta T2 = 0.8494013442D-01 E2= -0.2291315073D+00 beta-beta T2 = 0.1285194280D-01 E2= -0.3333144685D-01 ANorm= 0.1053870969D+01 E2 = -0.2957944010D+00 EUMP2 = -0.43802132883054D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.43772553443D+03 E(PMP2)= -0.43802132883D+03 Leave Link 804 at Wed Mar 27 13:23:34 2019, MaxMem= 33554432 cpu: 1.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1801064. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. MP4(R+Q)= 0.36190930D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 7.2003796D-02 conv= 1.00D-05. RLE energy= -0.2899247905 E3= -0.30202488D-01 EROMP3= -0.43805153132D+03 E4(SDQ)= -0.35972728D-02 ROMP4(SDQ)= -0.43805512859D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.28980596 E(Corr)= -438.01534039 NORM(A)= 0.10515259D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 4.7075662D-01 conv= 1.00D-05. RLE energy= -0.2953255309 DE(Corr)= -0.31947188 E(CORR)= -438.04500631 Delta=-2.97D-02 NORM(A)= 0.10534959D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 4.0670371D-01 conv= 1.00D-05. RLE energy= -0.3156310326 DE(Corr)= -0.32085987 E(CORR)= -438.04639430 Delta=-1.39D-03 NORM(A)= 0.10622724D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 1.7741332D-01 conv= 1.00D-05. RLE energy= -0.3299461461 DE(Corr)= -0.32601384 E(CORR)= -438.05154827 Delta=-5.15D-03 NORM(A)= 0.10699014D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 8.3837231D-03 conv= 1.00D-05. RLE energy= -0.3299067711 DE(Corr)= -0.32996393 E(CORR)= -438.05549836 Delta=-3.95D-03 NORM(A)= 0.10699408D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 2.5215603D-03 conv= 1.00D-05. RLE energy= -0.3299851660 DE(Corr)= -0.32995991 E(CORR)= -438.05549434 Delta= 4.02D-06 NORM(A)= 0.10699965D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 5.9902445D-04 conv= 1.00D-05. RLE energy= -0.3299846788 DE(Corr)= -0.32998436 E(CORR)= -438.05551879 Delta=-2.45D-05 NORM(A)= 0.10699978D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 1.7170538D-04 conv= 1.00D-05. RLE energy= -0.3299845962 DE(Corr)= -0.32998492 E(CORR)= -438.05551935 Delta=-5.51D-07 NORM(A)= 0.10699975D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 5.6285572D-05 conv= 1.00D-05. RLE energy= -0.3299841304 DE(Corr)= -0.32998433 E(CORR)= -438.05551876 Delta= 5.84D-07 NORM(A)= 0.10699975D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 2.3806727D-05 conv= 1.00D-05. RLE energy= -0.3299844188 DE(Corr)= -0.32998436 E(CORR)= -438.05551879 Delta=-2.75D-08 NORM(A)= 0.10699977D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 6.1958315D-06 conv= 1.00D-05. RLE energy= -0.3299844486 DE(Corr)= -0.32998442 E(CORR)= -438.05551885 Delta=-6.46D-08 NORM(A)= 0.10699978D+01 CI/CC converged in 11 iterations to DelEn=-6.46D-08 Conv= 1.00D-07 ErrA1= 6.20D-06 Conv= 1.00D-05 Largest amplitude= 3.79D-02 Time for triples= 20.18 seconds. T4(CCSD)= -0.86625317D-02 T5(CCSD)= 0.17431197D-03 CCSD(T)= -0.43806400707D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 13:24:41 2019, MaxMem= 33554432 cpu: 43.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -91.94837 -11.26531 -8.95086 -6.63295 -6.63148 Alpha occ. eigenvalues -- -6.62910 -1.03304 -0.86533 -0.60411 -0.58908 Alpha occ. eigenvalues -- -0.52369 -0.45423 -0.35386 Alpha virt. eigenvalues -- 0.15719 0.19638 0.24414 0.25035 0.25064 Alpha virt. eigenvalues -- 0.50753 0.57139 0.58444 0.61704 0.68996 Alpha virt. eigenvalues -- 0.71777 0.78823 0.79279 0.83342 0.85250 Alpha virt. eigenvalues -- 0.87135 0.88506 0.89647 0.91455 1.17668 Alpha virt. eigenvalues -- 1.25269 1.30740 1.33786 1.42533 1.66133 Alpha virt. eigenvalues -- 1.71197 1.72052 1.87116 1.87774 1.90798 Alpha virt. eigenvalues -- 1.98686 2.00726 2.21037 2.36570 2.41124 Alpha virt. eigenvalues -- 2.43056 2.73938 2.76920 2.78685 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -91.94837 -11.26531 -8.95086 -6.63295 -6.63148 1 1 C 1S 0.00000 0.99735 -0.00009 0.00007 -0.00011 2 2S -0.00002 0.01830 -0.00021 -0.00024 0.00014 3 3S 0.00017 -0.00882 0.00253 0.00082 -0.00013 4 4PX 0.00000 -0.00007 0.00002 0.00003 0.00005 5 4PY 0.00001 -0.00013 0.00011 0.00005 -0.00018 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00006 0.00008 -0.00010 -0.00026 8 5PY -0.00012 0.00070 -0.00215 -0.00033 -0.00008 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00002 0.00022 0.00033 -0.00003 -0.00006 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00002 0.00038 0.00044 -0.00007 -0.00007 14 6D-2 -0.00001 0.00003 -0.00009 0.00001 0.00008 15 2 S 1S 1.00126 -0.00001 -0.27496 0.00022 0.00208 16 2S -0.00443 -0.00007 1.03572 -0.00072 -0.00766 17 3S 0.00083 -0.00017 0.03593 0.00038 0.00143 18 4S -0.00068 0.00180 -0.01566 -0.00084 -0.00087 19 5PX 0.00005 -0.00001 0.00509 0.72721 0.68088 20 5PY 0.00004 -0.00004 0.00451 -0.68065 0.72739 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 6PX 0.00003 0.00002 0.00172 0.00868 0.00736 23 6PY 0.00000 0.00031 0.00112 -0.00823 0.00805 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7PX -0.00006 0.00005 -0.00196 -0.00078 -0.00052 26 7PY -0.00014 0.00100 -0.00272 0.00029 -0.00047 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 8D 0 0.00000 -0.00002 -0.00015 0.00003 -0.00025 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 8D+2 0.00004 0.00005 0.00055 0.00075 -0.00009 32 8D-2 -0.00001 -0.00001 -0.00019 -0.00002 0.00042 33 3 H 1S -0.00003 -0.00018 -0.00041 0.00021 0.00035 34 2S 0.00011 0.00010 0.00269 0.00028 0.00028 35 3PX 0.00006 0.00003 0.00097 -0.00004 -0.00021 36 3PY 0.00000 0.00007 0.00002 -0.00002 -0.00005 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 4 H 1S -0.00002 0.00008 -0.00030 -0.00009 0.00000 39 2S 0.00002 0.00127 0.00049 -0.00028 -0.00012 40 3PX 0.00000 -0.00038 0.00002 -0.00001 0.00003 41 3PY 0.00000 0.00010 -0.00003 0.00008 0.00001 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5 H 1S -0.00002 0.00008 -0.00032 -0.00008 0.00008 44 2S 0.00003 0.00122 0.00064 -0.00001 0.00018 45 3PX 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0.00470 0.00115 0.00000 39 2S 0.00000 0.00000 0.00041 0.00011 -0.00001 40 3PX 0.00000 0.00000 0.00005 0.00005 0.00000 41 3PY 0.00000 0.00000 -0.00005 -0.00007 0.00000 42 3PZ -0.00025 0.00004 0.00000 0.00000 0.00000 43 5 H 1S 0.00357 0.00214 0.00002 0.00038 0.00000 44 2S 0.00027 0.00022 0.00001 0.00004 0.00000 45 3PX -0.00010 0.00005 -0.00007 0.00001 0.00000 46 3PY 0.00007 -0.00005 -0.00011 -0.00001 0.00000 47 3PZ 0.00008 0.00003 0.00000 0.00004 0.00000 48 6 H 1S 0.00357 0.00214 0.00002 0.00038 0.00000 49 2S 0.00027 0.00022 0.00001 0.00004 0.00000 50 3PX -0.00010 0.00005 -0.00007 0.00001 0.00000 51 3PY 0.00007 -0.00005 -0.00011 -0.00001 0.00000 52 3PZ 0.00008 0.00003 0.00000 0.00004 0.00000 16 17 18 19 20 16 2S 2.31180 17 3S -0.03487 0.46758 18 4S -0.10224 0.43695 0.64472 19 5PX 0.00000 0.00000 0.00000 2.06749 20 5PY 0.00000 0.00000 0.00000 0.00000 2.06439 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 6PX 0.00000 0.00000 0.00000 -0.05256 0.00000 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.05166 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7PX 0.00000 0.00000 0.00000 -0.01103 0.00000 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.01037 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 3 H 1S -0.00179 0.01922 -0.00490 -0.00547 -0.00009 34 2S 0.00210 -0.00784 -0.03697 -0.00205 -0.00005 35 3PX -0.00075 0.00515 0.00257 -0.00074 -0.00002 36 3PY 0.00000 -0.00001 -0.00012 -0.00003 -0.00004 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 4 H 1S 0.00000 -0.00036 -0.00381 0.00000 0.00000 39 2S 0.00025 -0.00184 -0.00656 0.00008 0.00016 40 3PX 0.00000 -0.00001 -0.00006 0.00000 0.00000 41 3PY 0.00000 0.00001 -0.00012 0.00000 0.00000 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5 H 1S 0.00000 -0.00016 0.00075 0.00000 0.00000 44 2S -0.00007 0.00048 0.00666 0.00002 0.00020 45 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 46 3PY 0.00000 0.00001 0.00001 0.00000 0.00000 47 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 48 6 H 1S 0.00000 -0.00016 0.00075 0.00000 0.00000 49 2S -0.00007 0.00048 0.00666 0.00002 0.00020 50 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 51 3PY 0.00000 0.00001 0.00001 0.00000 0.00000 52 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 21 22 23 24 25 21 5PZ 2.11162 22 6PX 0.00000 0.39827 23 6PY 0.00000 0.00000 0.40197 24 6PZ -0.08874 0.00000 0.00000 0.66011 25 7PX 0.00000 0.16775 0.00000 0.00000 0.18716 26 7PY 0.00000 0.00000 0.16193 0.00000 0.00000 27 7PZ -0.02538 0.00000 0.00000 0.41005 0.00000 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 3 H 1S 0.00000 0.11545 0.00184 0.00000 0.11412 34 2S 0.00000 0.03800 0.00098 0.00000 0.05321 35 3PX 0.00000 0.00943 0.00020 0.00000 0.00161 36 3PY 0.00000 0.00040 0.00111 0.00000 0.00020 37 3PZ -0.00011 0.00000 0.00000 0.00329 0.00000 38 4 H 1S 0.00000 -0.00025 -0.00066 0.00000 -0.00231 39 2S 0.00000 -0.00189 -0.00383 0.00000 -0.00435 40 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 41 3PY 0.00000 -0.00001 0.00018 0.00000 -0.00013 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5 H 1S 0.00000 -0.00004 -0.00081 -0.00034 -0.00061 44 2S 0.00009 -0.00058 -0.00490 -0.00239 -0.00184 45 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 46 3PY 0.00000 0.00000 0.00013 0.00000 0.00000 47 3PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 48 6 H 1S 0.00000 -0.00004 -0.00081 -0.00034 -0.00061 49 2S 0.00009 -0.00058 -0.00490 -0.00239 -0.00184 50 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 51 3PY 0.00000 0.00000 0.00013 0.00000 0.00000 52 3PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 26 27 28 29 30 26 7PY 0.17338 27 7PZ 0.00000 0.65645 28 8D 0 0.00000 0.00000 0.00453 29 8D+1 0.00000 0.00000 0.00000 0.00037 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00145 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 3 H 1S -0.00028 0.00000 0.00436 0.00000 0.00000 34 2S 0.00021 0.00000 0.00048 0.00000 0.00000 35 3PX 0.00001 0.00000 0.00030 0.00000 0.00000 36 3PY 0.00127 0.00000 0.00002 0.00000 0.00000 37 3PZ 0.00000 0.00509 0.00000 0.00017 -0.00001 38 4 H 1S -0.00369 0.00000 0.00013 0.00000 0.00000 39 2S -0.00650 0.00000 0.00008 0.00000 0.00000 40 3PX -0.00013 0.00000 0.00001 0.00000 0.00000 41 3PY 0.00061 0.00000 0.00002 0.00000 0.00000 42 3PZ 0.00000 -0.00008 0.00000 0.00000 0.00001 43 5 H 1S -0.00696 -0.00556 -0.00003 0.00000 0.00029 44 2S -0.01241 -0.00983 -0.00014 -0.00001 0.00025 45 3PX -0.00004 -0.00001 0.00000 0.00000 0.00000 46 3PY 0.00049 -0.00003 0.00001 0.00000 0.00001 47 3PZ -0.00017 0.00000 0.00000 0.00000 0.00000 48 6 H 1S -0.00696 -0.00556 -0.00003 0.00000 0.00029 49 2S -0.01241 -0.00983 -0.00014 -0.00001 0.00025 50 3PX -0.00004 -0.00001 0.00000 0.00000 0.00000 51 3PY 0.00049 -0.00003 0.00001 0.00000 0.00001 52 3PZ -0.00017 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 8D+2 0.01671 32 8D-2 0.00000 0.00214 33 3 H 1S 0.01657 0.00065 0.36443 34 2S 0.00236 0.00012 0.09534 0.06064 35 3PX 0.00092 0.00006 0.00000 0.00000 0.00276 36 3PY -0.00006 0.00003 0.00000 0.00000 0.00000 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 4 H 1S -0.00015 0.00066 0.00001 0.00064 0.00000 39 2S -0.00053 0.00059 0.00066 0.00250 0.00003 40 3PX 0.00001 0.00002 0.00000 0.00002 0.00000 41 3PY 0.00003 0.00002 0.00000 0.00000 0.00000 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5 H 1S 0.00002 0.00009 -0.00004 -0.00057 0.00000 44 2S -0.00016 0.00008 -0.00103 -0.00182 -0.00002 45 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 46 3PY 0.00004 0.00001 0.00000 -0.00006 0.00000 47 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 48 6 H 1S 0.00002 0.00009 -0.00004 -0.00057 0.00000 49 2S -0.00016 0.00008 -0.00103 -0.00182 -0.00002 50 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 51 3PY 0.00004 0.00001 0.00000 -0.00006 0.00000 52 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 36 37 38 39 40 36 3PY 0.00026 37 3PZ 0.00000 0.00083 38 4 H 1S 0.00000 0.00000 0.37258 39 2S 0.00000 0.00000 0.08204 0.04456 40 3PX 0.00000 0.00000 0.00000 0.00000 0.00231 41 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5 H 1S 0.00000 0.00000 -0.00189 -0.00591 0.00032 44 2S -0.00007 -0.00004 -0.00704 -0.00629 -0.00007 45 3PX 0.00000 0.00000 0.00066 0.00034 0.00008 46 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 47 3PZ 0.00000 0.00000 0.00000 -0.00012 0.00004 48 6 H 1S 0.00000 0.00000 -0.00189 -0.00591 0.00032 49 2S -0.00007 -0.00004 -0.00704 -0.00629 -0.00007 50 3PX 0.00000 0.00000 0.00066 0.00034 0.00008 51 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 52 3PZ 0.00000 0.00000 0.00000 -0.00012 0.00004 41 42 43 44 45 41 3PY 0.00041 42 3PZ 0.00000 0.00036 43 5 H 1S 0.00001 0.00034 0.37562 44 2S 0.00002 0.00024 0.08633 0.05105 45 3PX 0.00000 0.00002 0.00000 0.00000 0.00075 46 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 48 6 H 1S 0.00001 0.00034 -0.00238 -0.00767 0.00000 49 2S 0.00002 0.00024 -0.00767 -0.00736 0.00000 50 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 51 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PZ 0.00000 0.00001 0.00059 0.00016 0.00000 46 47 48 49 50 46 3PY 0.00048 47 3PZ 0.00000 0.00186 48 6 H 1S 0.00000 0.00059 0.37562 49 2S 0.00000 0.00016 0.08633 0.05105 50 3PX 0.00000 0.00000 0.00000 0.00000 0.00075 51 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PZ 0.00000 0.00014 0.00000 0.00000 0.00000 51 52 51 3PY 0.00048 52 3PZ 0.00000 0.00186 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99859 0.99929 0.99929 0.00000 2 2S 0.65158 0.32579 0.32579 0.00000 3 3S 0.48677 0.24338 0.24338 0.00000 4 4PX 0.70119 0.35059 0.35059 0.00000 5 4PY 0.58648 0.29324 0.29324 0.00000 6 4PZ 0.70333 0.35166 0.35166 0.00000 7 5PX 0.35124 0.17562 0.17562 0.00000 8 5PY 0.29437 0.14718 0.14718 0.00000 9 5PZ 0.32858 0.16429 0.16429 0.00000 10 6D 0 0.01206 0.00603 0.00603 0.00000 11 6D+1 0.00848 0.00424 0.00424 0.00000 12 6D-1 0.01453 0.00726 0.00726 0.00000 13 6D+2 0.01712 0.00856 0.00856 0.00000 14 6D-2 0.00613 0.00306 0.00306 0.00000 15 2 S 1S 2.00009 1.00005 1.00005 0.00000 16 2S 2.00503 1.00252 1.00252 0.00000 17 3S 0.89644 0.44822 0.44822 0.00000 18 4S 0.90764 0.45382 0.45382 0.00000 19 5PX 1.99568 0.99784 0.99784 0.00000 20 5PY 1.99549 0.99774 0.99774 0.00000 21 5PZ 1.99764 0.99882 0.99882 0.00000 22 6PX 0.67474 0.33737 0.33737 0.00000 23 6PY 0.66355 0.33178 0.33178 0.00000 24 6PZ 0.97876 0.48938 0.48938 0.00000 25 7PX 0.49899 0.24950 0.24950 0.00000 26 7PY 0.42434 0.21217 0.21217 0.00000 27 7PZ 0.99801 0.49901 0.49901 0.00000 28 8D 0 0.01526 0.00763 0.00763 0.00000 29 8D+1 0.00052 0.00026 0.00026 0.00000 30 8D-1 0.00662 0.00331 0.00331 0.00000 31 8D+2 0.05764 0.02882 0.02882 0.00000 32 8D-2 0.00960 0.00480 0.00480 0.00000 33 3 H 1S 0.70991 0.35495 0.35495 0.00000 34 2S 0.18549 0.09274 0.09274 0.00000 35 3PX 0.02135 0.01067 0.01067 0.00000 36 3PY 0.00342 0.00171 0.00171 0.00000 37 3PZ 0.00914 0.00457 0.00457 0.00000 38 4 H 1S 0.74473 0.37237 0.37237 0.00000 39 2S 0.14931 0.07465 0.07465 0.00000 40 3PX 0.02050 0.01025 0.01025 0.00000 41 3PY 0.00546 0.00273 0.00273 0.00000 42 3PZ 0.00547 0.00274 0.00274 0.00000 43 5 H 1S 0.74790 0.37395 0.37395 0.00000 44 2S 0.15022 0.07511 0.07511 0.00000 45 3PX 0.00843 0.00422 0.00422 0.00000 46 3PY 0.00613 0.00307 0.00307 0.00000 47 3PZ 0.01670 0.00835 0.00835 0.00000 48 6 H 1S 0.74790 0.37395 0.37395 0.00000 49 2S 0.15022 0.07511 0.07511 0.00000 50 3PX 0.00843 0.00422 0.00422 0.00000 51 3PY 0.00613 0.00307 0.00307 0.00000 52 3PZ 0.01670 0.00835 0.00835 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.662395 0.293132 -0.026929 0.410214 0.410806 0.410806 2 S 0.293132 15.602054 0.340160 -0.034415 -0.037441 -0.037441 3 H -0.026929 0.340160 0.619593 0.003862 -0.003692 -0.003692 4 H 0.410214 -0.034415 0.003862 0.584309 -0.019251 -0.019251 5 H 0.410806 -0.037441 -0.003692 -0.019251 0.602414 -0.023456 6 H 0.410806 -0.037441 -0.003692 -0.019251 -0.023456 0.602414 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -0.160425 0.000000 2 S -0.126049 0.000000 3 H 0.070699 0.000000 4 H 0.074533 0.000000 5 H 0.070621 0.000000 6 H 0.070621 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.055350 0.000000 2 S -0.055350 0.000000 Electronic spatial extent (au): = 145.4729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8536 Y= 1.4293 Z= 0.0000 Tot= 1.6648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.1807 YY= -20.4228 ZZ= -22.4982 XY= -1.3745 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5199 YY= 0.2777 ZZ= -1.7976 XY= -1.3745 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9683 YYY= -0.4044 ZZZ= 0.0000 XYY= 1.4885 XXY= -0.2086 XXZ= 0.0000 XZZ= 0.9061 YZZ= 2.3832 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33.6639 YYYY= -134.3217 ZZZZ= -34.2713 XXXY= -0.7294 XXXZ= 0.0000 YYYX= 0.6136 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -27.3446 XXZZ= -12.0844 YYZZ= -28.3481 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5361 N-N= 5.604592445669D+01 E-N=-1.152224314399D+03 KE= 4.376441995462D+02 Symmetry A' KE= 3.970722362093D+02 Symmetry A" KE= 4.057196333688D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -91.948367 121.177531 2 O -11.265311 16.028898 3 O -8.950861 18.704756 4 O -6.632955 17.577100 5 O -6.631478 17.587485 6 O -6.629104 17.604826 7 O -1.033035 1.650217 8 O -0.865329 1.733519 9 O -0.604110 1.062641 10 O -0.589077 0.968833 11 O -0.523688 1.335552 12 O -0.454228 1.678419 13 O -0.353856 1.712323 14 V 0.157188 0.832453 15 V 0.196379 1.089962 16 V 0.244143 1.048351 17 V 0.250345 0.662289 18 V 0.250636 0.577748 19 V 0.507533 1.267792 20 V 0.571388 1.321623 21 V 0.584442 1.252308 22 V 0.617042 1.375775 23 V 0.689956 2.819277 24 V 0.717768 2.747752 25 V 0.788226 1.649231 26 V 0.792788 2.770808 27 V 0.833417 2.314164 28 V 0.852498 1.881887 29 V 0.871355 2.004731 30 V 0.885058 2.425071 31 V 0.896471 1.749952 32 V 0.914547 2.221113 33 V 1.176677 2.365026 34 V 1.252687 2.249127 35 V 1.307401 1.897036 36 V 1.337865 2.019485 37 V 1.425332 2.231208 38 V 1.661333 2.036954 39 V 1.711971 2.167839 40 V 1.720522 2.249349 41 V 1.871158 2.373609 42 V 1.877739 2.399854 43 V 1.907984 2.896948 44 V 1.986863 2.611151 45 V 2.007262 2.603227 46 V 2.210365 2.715574 47 V 2.365701 3.684504 48 V 2.411238 2.896679 49 V 2.430565 3.021880 50 V 2.739383 4.142917 51 V 2.769205 4.445990 52 V 2.786853 4.432293 Total kinetic energy from orbitals= 4.376441995462D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 S(33) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 13:24:41 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\C1H4S1\LOOS\27-Mar-2019 \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\ \0,1\C\S,1,1.82939003\H,2,1.34584251,1,97.1035912\H,1,1.09139903,2,106 .02325623,3,180.,0\X,1,1.,2,129.48465195,3,0.,0\H,1,1.09069821,5,55.21 415843,2,90.,0\H,1,1.09069821,5,55.21415843,2,-90.,0\\Version=ES64L-G0 9RevD.01\State=1-A'\HF=-437.7255344\MP2=-438.0213288\MP3=-438.0515313\ PUHF=-437.7255344\PMP2-0=-438.0213288\MP4SDQ=-438.0551286\CCSD=-438.05 55189\CCSD(T)=-438.0640071\RMSD=6.123e-09\PG=CS [SG(C1H2S1),X(H2)]\\@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 48.4 seconds. File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 13:24:41 2019.