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/43352/Gau-7043.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7044. 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 5-Apr-2019 ****************************************** ----------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint ----------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=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 Fri Apr 5 15:00:08 2019, MaxMem= 0 cpu: 0.0 (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 Fri Apr 5 15:00:08 2019, MaxMem= 33554432 cpu: 0.1 (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 Fri Apr 5 15:00:08 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 12 primitive shells out of 106 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 S 1 bf 4 - 4 -0.090635670085 2.193060453655 0.000000000000 0.4690000000D-01 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 -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 6 P 1 bf 8 - 10 -0.090635670085 2.193060453655 0.000000000000 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 -0.090635670085 2.193060453655 0.000000000000 0.4041000000D-01 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 -0.090635670085 2.193060453655 0.000000000000 0.5500000000D+00 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 -0.090635670085 2.193060453655 0.000000000000 0.1510000000D+00 0.1000000000D+01 Atom S2 Shell 10 S 9 bf 24 - 24 -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 11 S 8 bf 25 - 25 -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 12 S 8 bf 26 - 26 -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 13 S 1 bf 27 - 27 -0.090635670085 -1.263985693276 0.000000000000 0.1570000000D+00 0.1000000000D+01 Atom S2 Shell 14 S 1 bf 28 - 28 -0.090635670085 -1.263985693276 0.000000000000 0.5070000000D-01 0.1000000000D+01 Atom S2 Shell 15 P 6 bf 29 - 31 -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 16 P 6 bf 32 - 34 -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 17 P 1 bf 35 - 37 -0.090635670085 -1.263985693276 0.000000000000 0.1407000000D+00 0.1000000000D+01 Atom S2 Shell 18 P 1 bf 38 - 40 -0.090635670085 -1.263985693276 0.000000000000 0.3990000000D-01 0.1000000000D+01 Atom S2 Shell 19 D 1 bf 41 - 45 -0.090635670085 -1.263985693276 0.000000000000 0.4790000000D+00 0.1000000000D+01 Atom S2 Shell 20 D 1 bf 46 - 50 -0.090635670085 -1.263985693276 0.000000000000 0.1520000000D+00 0.1000000000D+01 Atom H3 Shell 21 S 3 bf 51 - 51 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 22 S 1 bf 52 - 52 2.433116402610 -1.578496271018 0.000000000000 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 23 S 1 bf 53 - 53 2.433116402610 -1.578496271018 0.000000000000 0.2974000000D-01 0.1000000000D+01 Atom H3 Shell 24 P 1 bf 54 - 56 2.433116402610 -1.578496271018 0.000000000000 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 25 P 1 bf 57 - 59 2.433116402610 -1.578496271018 0.000000000000 0.1410000000D+00 0.1000000000D+01 Atom H4 Shell 26 S 3 bf 60 - 60 -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 27 S 1 bf 61 - 61 -2.072954395657 2.762352079608 0.000000000000 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 28 S 1 bf 62 - 62 -2.072954395657 2.762352079608 0.000000000000 0.2974000000D-01 0.1000000000D+01 Atom H4 Shell 29 P 1 bf 63 - 65 -2.072954395657 2.762352079608 0.000000000000 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 30 P 1 bf 66 - 68 -2.072954395657 2.762352079608 0.000000000000 0.1410000000D+00 0.1000000000D+01 Atom H5 Shell 31 S 3 bf 69 - 69 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 32 S 1 bf 70 - 70 0.816911367463 2.940776280946 1.692778433249 0.1220000000D+00 0.1000000000D+01 Atom H5 Shell 33 S 1 bf 71 - 71 0.816911367463 2.940776280946 1.692778433249 0.2974000000D-01 0.1000000000D+01 Atom H5 Shell 34 P 1 bf 72 - 74 0.816911367463 2.940776280946 1.692778433249 0.7270000000D+00 0.1000000000D+01 Atom H5 Shell 35 P 1 bf 75 - 77 0.816911367463 2.940776280946 1.692778433249 0.1410000000D+00 0.1000000000D+01 Atom H6 Shell 36 S 3 bf 78 - 78 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 37 S 1 bf 79 - 79 0.816911367463 2.940776280946 -1.692778433249 0.1220000000D+00 0.1000000000D+01 Atom H6 Shell 38 S 1 bf 80 - 80 0.816911367463 2.940776280946 -1.692778433249 0.2974000000D-01 0.1000000000D+01 Atom H6 Shell 39 P 1 bf 81 - 83 0.816911367463 2.940776280946 -1.692778433249 0.7270000000D+00 0.1000000000D+01 Atom H6 Shell 40 P 1 bf 84 - 86 0.816911367463 2.940776280946 -1.692778433249 0.1410000000D+00 0.1000000000D+01 There are 62 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 86 basis functions, 168 primitive gaussians, 90 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 Fri Apr 5 15:00:08 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= 86 RedAO= T EigKep= 5.42D-04 NBF= 58 28 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 58 28 Leave Link 302 at Fri Apr 5 15:00:09 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 15:00:09 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.97D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -437.486433364715 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') (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 Fri Apr 5 15:00:09 2019, MaxMem= 33554432 cpu: 0.5 (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=10736985. IVT= 44198 IEndB= 44198 NGot= 33554432 MDV= 26378937 LenX= 26378937 LenY= 26370396 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -437.629973771830 DIIS: error= 2.55D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -437.629973771830 IErMin= 1 ErrMin= 2.55D-02 ErrMax= 2.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 1.28D-01 IDIUse=3 WtCom= 7.45D-01 WtEn= 2.55D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.483 Goal= None Shift= 0.000 GapD= 0.483 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=6.94D-03 MaxDP=1.14D-01 OVMax= 1.26D-01 Cycle 2 Pass 1 IDiag 1: E= -437.710564347173 Delta-E= -0.080590575343 Rises=F Damp=F DIIS: error= 1.49D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -437.710564347173 IErMin= 2 ErrMin= 1.49D-02 ErrMax= 1.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-02 BMatP= 1.28D-01 IDIUse=3 WtCom= 8.51D-01 WtEn= 1.49D-01 Coeff-Com: 0.234D+00 0.766D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.199D+00 0.801D+00 Gap= 0.398 Goal= None Shift= 0.000 RMSDP=1.46D-03 MaxDP=3.38D-02 DE=-8.06D-02 OVMax= 4.49D-02 Cycle 3 Pass 1 IDiag 1: E= -437.729134424729 Delta-E= -0.018570077555 Rises=F Damp=F DIIS: error= 3.06D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -437.729134424729 IErMin= 3 ErrMin= 3.06D-03 ErrMax= 3.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-04 BMatP= 1.89D-02 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.06D-02 Coeff-Com: -0.253D-01 0.130D+00 0.896D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.245D-01 0.126D+00 0.899D+00 Gap= 0.394 Goal= None Shift= 0.000 RMSDP=3.70D-04 MaxDP=7.72D-03 DE=-1.86D-02 OVMax= 1.17D-02 Cycle 4 Pass 1 IDiag 1: E= -437.730223981724 Delta-E= -0.001089556995 Rises=F Damp=F DIIS: error= 6.36D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -437.730223981724 IErMin= 4 ErrMin= 6.36D-04 ErrMax= 6.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 8.85D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.36D-03 Coeff-Com: -0.544D-03-0.349D-01-0.930D-01 0.113D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.541D-03-0.347D-01-0.924D-01 0.113D+01 Gap= 0.392 Goal= None Shift= 0.000 RMSDP=7.32D-05 MaxDP=1.00D-03 DE=-1.09D-03 OVMax= 2.44D-03 Cycle 5 Pass 1 IDiag 1: E= -437.730262177147 Delta-E= -0.000038195424 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -437.730262177147 IErMin= 5 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 1.62D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: 0.127D-02-0.783D-02-0.523D-01-0.774D-01 0.114D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.127D-02-0.783D-02-0.523D-01-0.773D-01 0.114D+01 Gap= 0.392 Goal= None Shift= 0.000 RMSDP=2.86D-05 MaxDP=5.44D-04 DE=-3.82D-05 OVMax= 8.83D-04 Cycle 6 Pass 1 IDiag 1: E= -437.730265399951 Delta-E= -0.000003222804 Rises=F Damp=F DIIS: error= 2.52D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -437.730265399951 IErMin= 6 ErrMin= 2.52D-05 ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-08 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.778D-04 0.220D-02 0.108D-01-0.178D-01-0.226D+00 0.123D+01 Coeff: -0.778D-04 0.220D-02 0.108D-01-0.178D-01-0.226D+00 0.123D+01 Gap= 0.392 Goal= None Shift= 0.000 RMSDP=7.39D-06 MaxDP=9.66D-05 DE=-3.22D-06 OVMax= 1.99D-04 Cycle 7 Pass 1 IDiag 1: E= -437.730265554106 Delta-E= -0.000000154155 Rises=F Damp=F DIIS: error= 7.26D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -437.730265554106 IErMin= 7 ErrMin= 7.26D-06 ErrMax= 7.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-09 BMatP= 4.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03 0.449D-03 0.363D-02 0.688D-02-0.741D-01-0.372D-01 Coeff-Com: 0.110D+01 Coeff: -0.110D-03 0.449D-03 0.363D-02 0.688D-02-0.741D-01-0.372D-01 Coeff: 0.110D+01 Gap= 0.392 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=2.89D-05 DE=-1.54D-07 OVMax= 5.81D-05 Cycle 8 Pass 1 IDiag 1: E= -437.730265565751 Delta-E= -0.000000011645 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -437.730265565751 IErMin= 8 ErrMin= 1.88D-06 ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-10 BMatP= 3.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-04-0.248D-03-0.140D-02-0.860D-04 0.332D-01-0.117D+00 Coeff-Com: -0.107D+00 0.119D+01 Coeff: 0.224D-04-0.248D-03-0.140D-02-0.860D-04 0.332D-01-0.117D+00 Coeff: -0.107D+00 0.119D+01 Gap= 0.392 Goal= None Shift= 0.000 RMSDP=6.47D-07 MaxDP=8.17D-06 DE=-1.16D-08 OVMax= 2.38D-05 Cycle 9 Pass 1 IDiag 1: E= -437.730265566878 Delta-E= -0.000000001127 Rises=F Damp=F DIIS: error= 3.99D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -437.730265566878 IErMin= 9 ErrMin= 3.99D-07 ErrMax= 3.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 2.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-05 0.474D-04 0.227D-03-0.724D-03-0.397D-02 0.339D-01 Coeff-Com: -0.439D-01-0.301D+00 0.132D+01 Coeff: -0.161D-05 0.474D-04 0.227D-03-0.724D-03-0.397D-02 0.339D-01 Coeff: -0.439D-01-0.301D+00 0.132D+01 Gap= 0.392 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=2.27D-06 DE=-1.13D-09 OVMax= 5.85D-06 Cycle 10 Pass 1 IDiag 1: E= -437.730265566936 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 7.08D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -437.730265566936 IErMin=10 ErrMin= 7.08D-08 ErrMax= 7.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-13 BMatP= 1.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.975D-06 0.113D-04 0.658D-04-0.298D-04-0.140D-02 0.549D-02 Coeff-Com: 0.369D-02-0.549D-01 0.302D-01 0.102D+01 Coeff: -0.975D-06 0.113D-04 0.658D-04-0.298D-04-0.140D-02 0.549D-02 Coeff: 0.369D-02-0.549D-01 0.302D-01 0.102D+01 Gap= 0.392 Goal= None Shift= 0.000 RMSDP=2.44D-08 MaxDP=3.27D-07 DE=-5.88D-11 OVMax= 7.97D-07 Cycle 11 Pass 1 IDiag 1: E= -437.730265566940 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.84D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -437.730265566940 IErMin=11 ErrMin= 2.84D-08 ErrMax= 2.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-14 BMatP= 4.76D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-06-0.526D-05-0.251D-04 0.588D-04 0.488D-03-0.336D-02 Coeff-Com: 0.308D-02 0.296D-01-0.102D+00-0.136D+00 0.121D+01 Coeff: 0.249D-06-0.526D-05-0.251D-04 0.588D-04 0.488D-03-0.336D-02 Coeff: 0.308D-02 0.296D-01-0.102D+00-0.136D+00 0.121D+01 Gap= 0.392 Goal= None Shift= 0.000 RMSDP=8.07D-09 MaxDP=1.09D-07 DE=-3.41D-12 OVMax= 1.93D-07 SCF Done: E(ROHF) = -437.730265567 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0003 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 4.375977579290D+02 PE=-1.152059838926D+03 EE= 2.206858909730D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Fri Apr 5 15:00:11 2019, MaxMem= 33554432 cpu: 1.7 (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= 2.97D-02 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 7.13D-06 Largest core mixing into a valence orbital is 5.60D-06 Largest valence mixing into a core orbital is 7.13D-06 Largest core mixing into a valence orbital is 5.60D-06 Range of M.O.s used for correlation: 2 86 NBasis= 86 NAE= 13 NBE= 13 NFC= 1 NFV= 0 NROrb= 85 NOA= 12 NOB= 12 NVA= 73 NVB= 73 **** Warning!!: The largest alpha MO coefficient is 0.16086998D+02 **** Warning!!: The largest beta MO coefficient is 0.16086998D+02 Singles contribution to E2= -0.3123567485D-14 Leave Link 801 at Fri Apr 5 15:00:12 2019, MaxMem= 33554432 cpu: 1.0 (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= 33193421 LASXX= 1678992 LTotXX= 1678992 LenRXX= 3459930 LTotAB= 1780938 MaxLAS= 3540420 LenRXY= 0 NonZer= 5138922 LenScr= 8257536 LnRSAI= 3540420 LnScr1= 5898240 LExtra= 0 Total= 21156126 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= 33193421 LASXX= 1678992 LTotXX= 1678992 LenRXX= 2991750 LTotAB= 1312758 MaxLAS= 3540420 LenRXY= 0 NonZer= 4670742 LenScr= 7340032 LnRSAI= 3540420 LnScr1= 5898240 LExtra= 0 Total= 19770442 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 = 0.1452107107D-01 E2= -0.3569354250D-01 alpha-beta T2 = 0.9221263570D-01 E2= -0.2421556468D+00 beta-beta T2 = 0.1452107107D-01 E2= -0.3569354250D-01 ANorm= 0.1058893185D+01 E2 = -0.3135427318D+00 EUMP2 = -0.43804380829870D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.43773026557D+03 E(PMP2)= -0.43804380830D+03 Leave Link 804 at Fri Apr 5 15:00:17 2019, MaxMem= 33554432 cpu: 4.6 (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=10694217. 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= 3741 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)= 0.38035058D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 8.7752866D-02 conv= 1.00D-05. RLE energy= -0.3065440384 E3= -0.30876578D-01 EROMP3= -0.43807468488D+03 E4(SDQ)= -0.31495910D-02 ROMP4(SDQ)= -0.43807783447D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.30638425 E(Corr)= -438.03664982 NORM(A)= 0.10558952D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 4.9208710D-01 conv= 1.00D-05. RLE energy= -0.3134171651 DE(Corr)= -0.33673516 E(CORR)= -438.06700073 Delta=-3.04D-02 NORM(A)= 0.10584843D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 4.0769600D-01 conv= 1.00D-05. RLE energy= -0.3325022892 DE(Corr)= -0.33856222 E(CORR)= -438.06882779 Delta=-1.83D-03 NORM(A)= 0.10671329D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 1.9034252D-01 conv= 1.00D-05. RLE energy= -0.3492477766 DE(Corr)= -0.34341171 E(CORR)= -438.07367727 Delta=-4.85D-03 NORM(A)= 0.10765416D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 2.1997438D-02 conv= 1.00D-05. RLE energy= -0.3477288494 DE(Corr)= -0.34807177 E(CORR)= -438.07833734 Delta=-4.66D-03 NORM(A)= 0.10757328D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 2.8577942D-03 conv= 1.00D-05. RLE energy= -0.3476680997 DE(Corr)= -0.34767836 E(CORR)= -438.07794392 Delta= 3.93D-04 NORM(A)= 0.10757127D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 7.9251428D-04 conv= 1.00D-05. RLE energy= -0.3476674570 DE(Corr)= -0.34766671 E(CORR)= -438.07793228 Delta= 1.16D-05 NORM(A)= 0.10757156D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 3.1119759D-04 conv= 1.00D-05. RLE energy= -0.3476672267 DE(Corr)= -0.34766824 E(CORR)= -438.07793380 Delta=-1.53D-06 NORM(A)= 0.10757146D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 9.9466559D-05 conv= 1.00D-05. RLE energy= -0.3476672387 DE(Corr)= -0.34766691 E(CORR)= -438.07793248 Delta= 1.33D-06 NORM(A)= 0.10757150D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 3.7241359D-05 conv= 1.00D-05. RLE energy= -0.3476671001 DE(Corr)= -0.34766717 E(CORR)= -438.07793273 Delta=-2.55D-07 NORM(A)= 0.10757149D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 1.1606315D-05 conv= 1.00D-05. RLE energy= -0.3476670840 DE(Corr)= -0.34766707 E(CORR)= -438.07793264 Delta= 9.35D-08 NORM(A)= 0.10757149D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 4.2115614D-06 conv= 1.00D-05. RLE energy= -0.3476670873 DE(Corr)= -0.34766708 E(CORR)= -438.07793265 Delta=-1.15D-08 NORM(A)= 0.10757149D+01 CI/CC converged in 12 iterations to DelEn=-1.15D-08 Conv= 1.00D-07 ErrA1= 4.21D-06 Conv= 1.00D-05 Largest amplitude= 2.60D-02 Time for triples= 126.97 seconds. T4(CCSD)= -0.11144766D-01 T5(CCSD)= 0.24126187D-03 CCSD(T)= -0.43808883616D+03 Discarding MO integrals. Leave Link 913 at Fri Apr 5 15:05:35 2019, MaxMem= 33554432 cpu: 192.1 (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') (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 -- -91.95683 -11.26799 -8.95834 -6.64046 -6.63908 Alpha occ. eigenvalues -- -6.63691 -1.03650 -0.86844 -0.60675 -0.59114 Alpha occ. eigenvalues -- -0.52676 -0.45871 -0.35725 Alpha virt. eigenvalues -- 0.03498 0.04972 0.05842 0.06276 0.10284 Alpha virt. eigenvalues -- 0.11919 0.13821 0.14356 0.16100 0.16257 Alpha virt. eigenvalues -- 0.16997 0.21460 0.24789 0.26331 0.26595 Alpha virt. eigenvalues -- 0.28381 0.33141 0.34424 0.37379 0.38412 Alpha virt. eigenvalues -- 0.41913 0.43988 0.44699 0.48550 0.49354 Alpha virt. eigenvalues -- 0.51913 0.55121 0.55368 0.57216 0.58931 Alpha virt. eigenvalues -- 0.60731 0.61854 0.63625 0.64248 0.66382 Alpha virt. eigenvalues -- 0.66707 0.69239 0.76116 0.77449 0.93034 Alpha virt. eigenvalues -- 0.95889 0.97802 1.02861 1.08056 1.10376 Alpha virt. eigenvalues -- 1.16212 1.16655 1.21375 1.23164 1.26057 Alpha virt. eigenvalues -- 1.32666 1.39838 1.41846 1.42428 1.66584 Alpha virt. eigenvalues -- 1.77868 1.79794 1.87004 1.89521 1.91226 Alpha virt. eigenvalues -- 2.05421 2.06417 2.10466 2.20351 2.21183 Alpha virt. eigenvalues -- 2.22154 2.39100 2.43676 2.50768 2.54256 Alpha virt. eigenvalues -- 2.82735 2.91682 2.94175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -91.95683 -11.26799 -8.95834 -6.64046 -6.63908 1 1 C 1S -0.00001 0.99764 -0.00015 0.00008 -0.00012 2 2S -0.00005 0.02059 -0.00030 -0.00022 0.00014 3 3S 0.00012 -0.02904 0.00112 0.00060 -0.00003 4 4S -0.00022 -0.01031 -0.00395 0.00036 -0.00010 5 5PX -0.00001 -0.00006 -0.00007 0.00003 0.00005 6 5PY 0.00002 -0.00039 0.00011 0.00014 -0.00023 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00021 0.00031 0.00324 -0.00013 -0.00051 9 6PY -0.00095 0.00300 -0.01260 0.00036 -0.00075 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX -0.00001 0.00003 -0.00051 -0.00002 -0.00026 12 7PY -0.00004 0.00111 -0.00012 -0.00031 -0.00007 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00018 0.00015 -0.00001 -0.00009 15 8D+1 0.00000 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0.00435 0.00000 16 8D-1 0.01427 0.00713 0.00713 0.00000 17 8D+2 0.01745 0.00872 0.00872 0.00000 18 8D-2 0.00616 0.00308 0.00308 0.00000 19 9D 0 -0.00758 -0.00379 -0.00379 0.00000 20 9D+1 -0.00701 -0.00351 -0.00351 0.00000 21 9D-1 0.00641 0.00320 0.00320 0.00000 22 9D+2 -0.00848 -0.00424 -0.00424 0.00000 23 9D-2 0.00445 0.00222 0.00222 0.00000 24 2 S 1S 2.00013 1.00006 1.00006 0.00000 25 2S 2.00959 1.00479 1.00479 0.00000 26 3S 0.90564 0.45282 0.45282 0.00000 27 4S 0.87752 0.43876 0.43876 0.00000 28 5S -0.00400 -0.00200 -0.00200 0.00000 29 6PX 1.99564 0.99782 0.99782 0.00000 30 6PY 1.99544 0.99772 0.99772 0.00000 31 6PZ 1.99760 0.99880 0.99880 0.00000 32 7PX 0.67844 0.33922 0.33922 0.00000 33 7PY 0.66111 0.33056 0.33056 0.00000 34 7PZ 0.97887 0.48944 0.48944 0.00000 35 8PX 0.50743 0.25371 0.25371 0.00000 36 8PY 0.27681 0.13840 0.13840 0.00000 37 8PZ 0.90637 0.45318 0.45318 0.00000 38 9PX 0.00002 0.00001 0.00001 0.00000 39 9PY -0.01415 -0.00708 -0.00708 0.00000 40 9PZ 0.05643 0.02822 0.02822 0.00000 41 10D 0 0.01392 0.00696 0.00696 0.00000 42 10D+1 0.00046 0.00023 0.00023 0.00000 43 10D-1 0.00674 0.00337 0.00337 0.00000 44 10D+2 0.05507 0.02753 0.02753 0.00000 45 10D-2 0.00935 0.00467 0.00467 0.00000 46 11D 0 0.00172 0.00086 0.00086 0.00000 47 11D+1 0.00062 0.00031 0.00031 0.00000 48 11D-1 -0.00666 -0.00333 -0.00333 0.00000 49 11D+2 -0.01075 -0.00538 -0.00538 0.00000 50 11D-2 0.00197 0.00099 0.00099 0.00000 51 3 H 1S 0.70534 0.35267 0.35267 0.00000 52 2S 0.15300 0.07650 0.07650 0.00000 53 3S 0.00360 0.00180 0.00180 0.00000 54 4PX 0.02125 0.01062 0.01062 0.00000 55 4PY 0.00342 0.00171 0.00171 0.00000 56 4PZ 0.00849 0.00425 0.00425 0.00000 57 5PX -0.01079 -0.00540 -0.00540 0.00000 58 5PY -0.01453 -0.00726 -0.00726 0.00000 59 5PZ 0.02086 0.01043 0.01043 0.00000 60 4 H 1S 0.75440 0.37720 0.37720 0.00000 61 2S 0.29888 0.14944 0.14944 0.00000 62 3S 0.01415 0.00707 0.00707 0.00000 63 4PX 0.02033 0.01017 0.01017 0.00000 64 4PY 0.00509 0.00255 0.00255 0.00000 65 4PZ 0.00562 0.00281 0.00281 0.00000 66 5PX -0.00048 -0.00024 -0.00024 0.00000 67 5PY -0.02289 -0.01145 -0.01145 0.00000 68 5PZ -0.00276 -0.00138 -0.00138 0.00000 69 5 H 1S 0.75781 0.37891 0.37891 0.00000 70 2S 0.30659 0.15330 0.15330 0.00000 71 3S 0.00546 0.00273 0.00273 0.00000 72 4PX 0.00867 0.00433 0.00433 0.00000 73 4PY 0.00566 0.00283 0.00283 0.00000 74 4PZ 0.01630 0.00815 0.00815 0.00000 75 5PX -0.00736 -0.00368 -0.00368 0.00000 76 5PY -0.02036 -0.01018 -0.01018 0.00000 77 5PZ -0.00755 -0.00378 -0.00378 0.00000 78 6 H 1S 0.75781 0.37891 0.37891 0.00000 79 2S 0.30659 0.15330 0.15330 0.00000 80 3S 0.00546 0.00273 0.00273 0.00000 81 4PX 0.00867 0.00433 0.00433 0.00000 82 4PY 0.00566 0.00283 0.00283 0.00000 83 4PZ 0.01630 0.00815 0.00815 0.00000 84 5PX -0.00736 -0.00368 -0.00368 0.00000 85 5PY -0.02036 -0.01018 -0.01018 0.00000 86 5PZ -0.00755 -0.00378 -0.00378 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.589052 0.272337 -0.099250 0.438822 0.402138 0.402138 2 S 0.272337 15.533759 0.320371 -0.126822 -0.049159 -0.049159 3 H -0.099250 0.320371 0.703618 0.019484 -0.026789 -0.026789 4 H 0.438822 -0.126822 0.019484 0.918720 -0.088930 -0.088930 5 H 0.402138 -0.049159 -0.026789 -0.088930 0.962602 -0.134638 6 H 0.402138 -0.049159 -0.026789 -0.088930 -0.134638 0.962602 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 -0.005237 0.000000 2 S 0.098673 0.000000 3 H 0.109355 0.000000 4 H -0.072343 0.000000 5 H -0.065224 0.000000 6 H -0.065224 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 -0.208028 0.000000 2 S 0.208028 0.000000 Electronic spatial extent (au): = 146.0888 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7912 Y= 1.5292 Z= 0.0000 Tot= 1.7217 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.3695 YY= -20.5791 ZZ= -22.9815 XY= -1.3328 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6072 YY= 0.3976 ZZ= -2.0048 XY= -1.3328 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9338 YYY= 0.2630 ZZZ= 0.0000 XYY= 1.4505 XXY= 0.0036 XXZ= 0.0000 XZZ= 0.9710 YZZ= 3.0451 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.9808 YYYY= -137.1138 ZZZZ= -37.7695 XXXY= -0.9080 XXXZ= 0.0000 YYYX= 0.4974 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -27.9341 XXZZ= -12.9758 YYZZ= -29.5749 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6584 N-N= 5.604592445669D+01 E-N=-1.152059838872D+03 KE= 4.375977579290D+02 Symmetry A' KE= 3.970558274828D+02 Symmetry A" KE= 4.054193044619D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -91.956830 121.179076 2 O -11.267986 16.030087 3 O -8.958340 18.694355 4 O -6.640458 17.576367 5 O -6.639082 17.587110 6 O -6.636911 17.604841 7 O -1.036501 1.655207 8 O -0.868437 1.734090 9 O -0.606748 1.068622 10 O -0.591137 0.971356 11 O -0.526757 1.334396 12 O -0.458712 1.668604 13 O -0.357252 1.694769 14 V 0.034980 0.107938 15 V 0.049723 0.106011 16 V 0.058423 0.084191 17 V 0.062761 0.113336 18 V 0.102844 0.209633 19 V 0.119186 0.202634 20 V 0.138210 0.184840 21 V 0.143557 0.227059 22 V 0.160998 0.232640 23 V 0.162575 0.420892 24 V 0.169970 0.336997 25 V 0.214603 0.802929 26 V 0.247889 1.022830 27 V 0.263313 0.521483 28 V 0.265950 0.618438 29 V 0.283815 0.761306 30 V 0.331410 0.570522 31 V 0.344242 0.584366 32 V 0.373787 0.508646 33 V 0.384116 0.672443 34 V 0.419130 0.673060 35 V 0.439877 0.725603 36 V 0.446993 0.655748 37 V 0.485495 0.747583 38 V 0.493537 0.568315 39 V 0.519126 0.698126 40 V 0.551213 1.026087 41 V 0.553683 0.766365 42 V 0.572158 0.749622 43 V 0.589310 1.003754 44 V 0.607309 0.953306 45 V 0.618538 1.267654 46 V 0.636250 0.919394 47 V 0.642482 0.928886 48 V 0.663817 0.867769 49 V 0.667073 0.843616 50 V 0.692386 1.046761 51 V 0.761164 1.125392 52 V 0.774487 1.154560 53 V 0.930341 2.402021 54 V 0.958891 2.749704 55 V 0.978020 2.399192 56 V 1.028613 2.032597 57 V 1.080562 2.298385 58 V 1.103756 2.245481 59 V 1.162116 2.235432 60 V 1.166551 1.936511 61 V 1.213746 1.897655 62 V 1.231636 2.196206 63 V 1.260565 2.035911 64 V 1.326663 2.350652 65 V 1.398385 2.752315 66 V 1.418457 2.157629 67 V 1.424279 2.264237 68 V 1.665838 3.263783 69 V 1.778683 2.278227 70 V 1.797941 2.332298 71 V 1.870039 2.245230 72 V 1.895214 2.346358 73 V 1.912265 2.380280 74 V 2.054210 2.495571 75 V 2.064167 2.791966 76 V 2.104659 2.645636 77 V 2.203508 3.049234 78 V 2.211831 3.036747 79 V 2.221543 3.185452 80 V 2.391000 3.553498 81 V 2.436763 3.130972 82 V 2.507678 2.972749 83 V 2.542560 3.068168 84 V 2.827350 4.162030 85 V 2.916824 4.435308 86 V 2.941748 4.417159 Total kinetic energy from orbitals= 4.375977579290D+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 Fri Apr 5 15:05:36 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1H4S1\LOOS\05-Apr- 2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpr int\\G2\\0,1\C\S,1,1.82939003\H,2,1.34584251,1,97.1035912\H,1,1.091399 03,2,106.02325623,3,180.,0\X,1,1.,2,129.48465195,3,0.,0\H,1,1.09069821 ,5,55.21415843,2,90.,0\H,1,1.09069821,5,55.21415843,2,-90.,0\\Version= ES64L-G09RevD.01\State=1-A'\HF=-437.7302656\MP2=-438.0438083\MP3=-438. 0746849\PUHF=-437.7302656\PMP2-0=-438.0438083\MP4SDQ=-438.0778345\CCSD =-438.0779327\CCSD(T)=-438.0888362\RMSD=8.073e-09\PG=CS [SG(C1H2S1),X( H2)]\\@ Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 0 hours 3 minutes 20.7 seconds. File lengths (MBytes): RWF= 270 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 15:05:36 2019.