Entering Gaussian System, Link 0=g09 Input=CH3Cl.inp Output=CH3Cl.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7000.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7001. 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 14:56:40 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Cl 1 CCl H 1 CH 2 HCCl H 1 CH 2 HCCl 3 120. 0 H 1 CH 2 HCCl 3 240. 0 Variables: CCl 1.79886 CH 1.08881 HCCl 108.3078 NAtoms= 5 NQM= 5 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 IAtWgt= 12 35 1 1 1 AtmWgt= 12.0000000 34.9688527 1.0078250 1.0078250 1.0078250 NucSpn= 0 3 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 -8.1650000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.8218740 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 17.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Fri Apr 5 14:56:41 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 17 0 0.000000 0.000000 1.798856 3 1 0 1.033698 0.000000 -0.342019 4 1 0 -0.516849 -0.895209 -0.342019 5 1 0 -0.516849 0.895209 -0.342019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.798856 0.000000 3 H 1.088811 2.377369 0.000000 4 H 1.088811 2.377369 1.790418 0.000000 5 H 1.088811 2.377369 1.790418 1.790418 0.000000 Stoichiometry CH3Cl Framework group C3V[C3(CCl),3SGV(H)] Deg. of freedom 3 Full point group C3V NOp 6 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 0.000000 0.000000 -1.136712 2 17 0 0.000000 0.000000 0.662145 3 1 0 0.000000 1.033698 -1.478731 4 1 0 0.895209 -0.516849 -1.478731 5 1 0 -0.895209 -0.516849 -1.478731 --------------------------------------------------------------------- Rotational constants (GHZ): 156.4310754 13.1080532 13.1080532 Leave Link 202 at Fri Apr 5 14:56:41 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 99 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.148073696472 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 0.000000000000 0.000000000000 -2.148073696472 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 0.000000000000 0.000000000000 -2.148073696472 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.148073696472 0.4690000000D-01 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.148073696472 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 0.000000000000 0.000000000000 -2.148073696472 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.148073696472 0.4041000000D-01 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.148073696472 0.5500000000D+00 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.148073696472 0.1510000000D+00 0.1000000000D+01 Atom Cl2 Shell 10 S 9 bf 24 - 24 0.000000000000 0.000000000000 1.251272403095 0.1279000000D+06 0.2408031561D-03 0.1917000000D+05 0.1868281399D-02 0.4363000000D+04 0.9694154040D-02 0.1236000000D+04 0.3925828587D-01 0.4036000000D+03 0.1257356400D+00 0.1457000000D+03 0.2988351996D+00 0.5681000000D+02 0.4208754485D+00 0.2323000000D+02 0.2365405891D+00 0.6644000000D+01 0.2173229091D-01 Atom Cl2 Shell 11 S 8 bf 25 - 25 0.000000000000 0.000000000000 1.251272403095 0.4363000000D+04 -0.5509651144D-04 0.1236000000D+04 -0.1827052095D-03 0.4036000000D+03 -0.3349963673D-02 0.1457000000D+03 -0.1551112657D-01 0.5681000000D+02 -0.8105480450D-01 0.2323000000D+02 -0.6242986825D-01 0.6644000000D+01 0.5017502668D+00 0.2575000000D+01 0.6035924775D+00 Atom Cl2 Shell 12 S 8 bf 26 - 26 0.000000000000 0.000000000000 1.251272403095 0.4363000000D+04 -0.8775576945D-05 0.1236000000D+04 0.3255402581D-04 0.1457000000D+03 0.1779675118D-02 0.5681000000D+02 0.5055938978D-02 0.2323000000D+02 0.1351339040D-01 0.6644000000D+01 -0.1324943422D+00 0.2575000000D+01 -0.4360576759D+00 0.5371000000D+00 0.1237601371D+01 Atom Cl2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 1.251272403095 0.1938000000D+00 0.1000000000D+01 Atom Cl2 Shell 14 S 1 bf 28 - 28 0.000000000000 0.000000000000 1.251272403095 0.6080000000D-01 0.1000000000D+01 Atom Cl2 Shell 15 P 6 bf 29 - 31 0.000000000000 0.000000000000 1.251272403095 0.4176000000D+03 0.5264464995D-02 0.9833000000D+02 0.3986808520D-01 0.3104000000D+02 0.1648068774D+00 0.1119000000D+02 0.3876806852D+00 0.4249000000D+01 0.4575650195D+00 0.1624000000D+01 0.1513597742D+00 Atom Cl2 Shell 16 P 6 bf 32 - 34 0.000000000000 0.000000000000 1.251272403095 0.9833000000D+02 0.1400555738D-03 0.3104000000D+02 -0.3104349717D-02 0.1119000000D+02 -0.7983955198D-02 0.4249000000D+01 -0.4288879095D-01 0.1624000000D+01 0.1968140533D+00 0.5322000000D+00 0.8722929134D+00 Atom Cl2 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 1.251272403095 0.1620000000D+00 0.1000000000D+01 Atom Cl2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 1.251272403095 0.4660000000D-01 0.1000000000D+01 Atom Cl2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 1.251272403095 0.6000000000D+00 0.1000000000D+01 Atom Cl2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 1.251272403095 0.1960000000D+00 0.1000000000D+01 Atom H3 Shell 21 S 3 bf 51 - 51 0.000000000000 1.953407058067 -2.794396224594 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 0.000000000000 1.953407058067 -2.794396224594 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 23 S 1 bf 53 - 53 0.000000000000 1.953407058067 -2.794396224594 0.2974000000D-01 0.1000000000D+01 Atom H3 Shell 24 P 1 bf 54 - 56 0.000000000000 1.953407058067 -2.794396224594 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 25 P 1 bf 57 - 59 0.000000000000 1.953407058067 -2.794396224594 0.1410000000D+00 0.1000000000D+01 Atom H4 Shell 26 S 3 bf 60 - 60 1.691700136218 -0.976703529034 -2.794396224594 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 1.691700136218 -0.976703529034 -2.794396224594 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 28 S 1 bf 62 - 62 1.691700136218 -0.976703529034 -2.794396224594 0.2974000000D-01 0.1000000000D+01 Atom H4 Shell 29 P 1 bf 63 - 65 1.691700136218 -0.976703529034 -2.794396224594 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 30 P 1 bf 66 - 68 1.691700136218 -0.976703529034 -2.794396224594 0.1410000000D+00 0.1000000000D+01 Atom H5 Shell 31 S 3 bf 69 - 69 -1.691700136218 -0.976703529034 -2.794396224594 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 -1.691700136218 -0.976703529034 -2.794396224594 0.1220000000D+00 0.1000000000D+01 Atom H5 Shell 33 S 1 bf 71 - 71 -1.691700136218 -0.976703529034 -2.794396224594 0.2974000000D-01 0.1000000000D+01 Atom H5 Shell 34 P 1 bf 72 - 74 -1.691700136218 -0.976703529034 -2.794396224594 0.7270000000D+00 0.1000000000D+01 Atom H5 Shell 35 P 1 bf 75 - 77 -1.691700136218 -0.976703529034 -2.794396224594 0.1410000000D+00 0.1000000000D+01 There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 51 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 77 basis functions, 157 primitive gaussians, 81 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 50.9927639643 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= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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 14:56:41 2019, MaxMem= 33554432 cpu: 0.0 (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= 77 RedAO= T EigKep= 5.97D-04 NBF= 51 26 NBsUse= 77 1.00D-06 EigRej= -1.00D+00 NBFU= 51 26 Leave Link 302 at Fri Apr 5 14:56:41 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 14:56:41 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.97D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+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= -498.769325027558 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Leave Link 401 at Fri Apr 5 14:56:42 2019, MaxMem= 33554432 cpu: 0.4 (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=6906971. IVT= 39583 IEndB= 39583 NGot= 33554432 MDV= 28934343 LenX= 28934343 LenY= 28927341 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= 3003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -499.043037614878 DIIS: error= 2.37D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -499.043037614878 IErMin= 1 ErrMin= 2.37D-02 ErrMax= 2.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-01 BMatP= 1.18D-01 IDIUse=3 WtCom= 7.63D-01 WtEn= 2.37D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.577 Goal= None Shift= 0.000 GapD= 0.577 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=7.00D-03 MaxDP=1.01D-01 OVMax= 1.32D-01 Cycle 2 Pass 1 IDiag 1: E= -499.107387554725 Delta-E= -0.064349939847 Rises=F Damp=F DIIS: error= 1.17D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -499.107387554725 IErMin= 2 ErrMin= 1.17D-02 ErrMax= 1.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-02 BMatP= 1.18D-01 IDIUse=3 WtCom= 8.83D-01 WtEn= 1.17D-01 Coeff-Com: 0.206D+00 0.794D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.182D+00 0.818D+00 Gap= 0.491 Goal= None Shift= 0.000 RMSDP=1.51D-03 MaxDP=2.96D-02 DE=-6.43D-02 OVMax= 4.42D-02 Cycle 3 Pass 1 IDiag 1: E= -499.121119694082 Delta-E= -0.013732139357 Rises=F Damp=F DIIS: error= 2.78D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -499.121119694082 IErMin= 3 ErrMin= 2.78D-03 ErrMax= 2.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-04 BMatP= 1.47D-02 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.78D-02 Coeff-Com: -0.227D-01 0.152D+00 0.870D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.220D-01 0.148D+00 0.874D+00 Gap= 0.472 Goal= None Shift= 0.000 RMSDP=4.10D-04 MaxDP=7.99D-03 DE=-1.37D-02 OVMax= 1.45D-02 Cycle 4 Pass 1 IDiag 1: E= -499.122155053331 Delta-E= -0.001035359248 Rises=F Damp=F DIIS: error= 4.33D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -499.122155053331 IErMin= 4 ErrMin= 4.33D-04 ErrMax= 4.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 8.72D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.33D-03 Coeff-Com: -0.233D-02-0.316D-01-0.273D-01 0.106D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.232D-02-0.315D-01-0.272D-01 0.106D+01 Gap= 0.470 Goal= None Shift= 0.000 RMSDP=7.45D-05 MaxDP=9.37D-04 DE=-1.04D-03 OVMax= 2.44D-03 Cycle 5 Pass 1 IDiag 1: E= -499.122187345746 Delta-E= -0.000032292415 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -499.122187345746 IErMin= 5 ErrMin= 1.04D-04 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 1.74D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: 0.161D-02-0.990D-02-0.548D-01-0.114D+00 0.118D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.161D-02-0.989D-02-0.548D-01-0.114D+00 0.118D+01 Gap= 0.470 Goal= None Shift= 0.000 RMSDP=3.11D-05 MaxDP=6.39D-04 DE=-3.23D-05 OVMax= 1.11D-03 Cycle 6 Pass 1 IDiag 1: E= -499.122190735511 Delta-E= -0.000003389765 Rises=F Damp=F DIIS: error= 2.55D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -499.122190735511 IErMin= 6 ErrMin= 2.55D-05 ErrMax= 2.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-08 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-03 0.380D-02 0.185D-01 0.330D-02-0.381D+00 0.136D+01 Coeff: -0.429D-03 0.380D-02 0.185D-01 0.330D-02-0.381D+00 0.136D+01 Gap= 0.470 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=2.13D-04 DE=-3.39D-06 OVMax= 3.12D-04 Cycle 7 Pass 1 IDiag 1: E= -499.122190953498 Delta-E= -0.000000217987 Rises=F Damp=F DIIS: error= 6.61D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -499.122190953498 IErMin= 7 ErrMin= 6.61D-06 ErrMax= 6.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-09 BMatP= 6.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.962D-04 0.862D-03 0.447D-02 0.631D-02-0.990D-01 0.660D-01 Coeff-Com: 0.102D+01 Coeff: -0.962D-04 0.862D-03 0.447D-02 0.631D-02-0.990D-01 0.660D-01 Coeff: 0.102D+01 Gap= 0.470 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=3.62D-05 DE=-2.18D-07 OVMax= 6.70D-05 Cycle 8 Pass 1 IDiag 1: E= -499.122190966670 Delta-E= -0.000000013172 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -499.122190966670 IErMin= 8 ErrMin= 1.62D-06 ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 4.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-04-0.325D-03-0.141D-02-0.317D-03 0.349D-01-0.115D+00 Coeff-Com: -0.111D+00 0.119D+01 Coeff: 0.221D-04-0.325D-03-0.141D-02-0.317D-03 0.349D-01-0.115D+00 Coeff: -0.111D+00 0.119D+01 Gap= 0.470 Goal= None Shift= 0.000 RMSDP=6.38D-07 MaxDP=8.51D-06 DE=-1.32D-08 OVMax= 2.25D-05 Cycle 9 Pass 1 IDiag 1: E= -499.122190967666 Delta-E= -0.000000000995 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -499.122190967666 IErMin= 9 ErrMin= 2.65D-07 ErrMax= 2.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-12 BMatP= 3.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-05 0.588D-04 0.237D-03-0.414D-03-0.484D-02 0.272D-01 Coeff-Com: -0.149D-01-0.265D+00 0.126D+01 Coeff: -0.320D-05 0.588D-04 0.237D-03-0.414D-03-0.484D-02 0.272D-01 Coeff: -0.149D-01-0.265D+00 0.126D+01 Gap= 0.470 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=1.56D-06 DE=-9.95D-10 OVMax= 2.77D-06 Cycle 10 Pass 1 IDiag 1: E= -499.122190967682 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 2.52D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -499.122190967682 IErMin=10 ErrMin= 2.52D-08 ErrMax= 2.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-14 BMatP= 7.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.683D-07-0.301D-05-0.946D-05 0.714D-04 0.114D-03-0.198D-02 Coeff-Com: 0.345D-02 0.200D-01-0.175D+00 0.115D+01 Coeff: 0.683D-07-0.301D-05-0.946D-05 0.714D-04 0.114D-03-0.198D-02 Coeff: 0.345D-02 0.200D-01-0.175D+00 0.115D+01 Gap= 0.470 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.13D-07 DE=-1.66D-11 OVMax= 1.83D-07 Cycle 11 Pass 1 IDiag 1: E= -499.122190967682 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 5.45D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -499.122190967682 IErMin=11 ErrMin= 5.45D-09 ErrMax= 5.45D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-15 BMatP= 5.36D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-07-0.197D-06-0.457D-06-0.581D-05 0.165D-04 0.111D-03 Coeff-Com: -0.656D-03-0.298D-03 0.188D-01-0.263D+00 0.125D+01 Coeff: 0.130D-07-0.197D-06-0.457D-06-0.581D-05 0.165D-04 0.111D-03 Coeff: -0.656D-03-0.298D-03 0.188D-01-0.263D+00 0.125D+01 Gap= 0.470 Goal= None Shift= 0.000 RMSDP=1.73D-09 MaxDP=2.38D-08 DE= 6.82D-13 OVMax= 3.68D-08 SCF Done: E(ROHF) = -499.122190968 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0002 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 4.990410120764D+02 PE=-1.288435796128D+03 EE= 2.392798291195D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Fri Apr 5 14:56:43 2019, MaxMem= 33554432 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 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= 1.28D+05 ExpMxC= 1.24D+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 3.16D-06 Largest core mixing into a valence orbital is 2.26D-06 Largest valence mixing into a core orbital is 3.16D-06 Largest core mixing into a valence orbital is 2.26D-06 Range of M.O.s used for correlation: 2 77 NBasis= 77 NAE= 13 NBE= 13 NFC= 1 NFV= 0 NROrb= 76 NOA= 12 NOB= 12 NVA= 64 NVB= 64 **** Warning!!: The largest alpha MO coefficient is 0.17292028D+02 **** Warning!!: The largest beta MO coefficient is 0.17292028D+02 Singles contribution to E2= -0.1119431844D-15 Leave Link 801 at Fri Apr 5 14:56:44 2019, MaxMem= 33554432 cpu: 0.6 (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= 33239371 LASXX= 1176366 LTotXX= 1176366 LenRXX= 2435580 LTotAB= 1259214 MaxLAS= 2528064 LenRXY= 0 NonZer= 3611946 LenScr= 5898240 LnRSAI= 2528064 LnScr1= 4325376 LExtra= 0 Total= 15187260 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= 33239371 LASXX= 1176366 LTotXX= 1176366 LenRXX= 2069010 LTotAB= 892644 MaxLAS= 2528064 LenRXY= 0 NonZer= 3245376 LenScr= 5308416 LnRSAI= 2528064 LnScr1= 4325376 LExtra= 0 Total= 14230866 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 = 0.1433084714D-01 E2= -0.3765330278D-01 alpha-beta T2 = 0.8533386791D-01 E2= -0.2379167836D+00 beta-beta T2 = 0.1433084714D-01 E2= -0.3765330278D-01 ANorm= 0.1055459882D+01 E2 = -0.3132233892D+00 EUMP2 = -0.49943541435684D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.49912219097D+03 E(PMP2)= -0.49943541436D+03 Leave Link 804 at Fri Apr 5 14:56:47 2019, MaxMem= 33554432 cpu: 3.1 (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=6868930. 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= 3003 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)= 0.33241329D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 7.6941556D-02 conv= 1.00D-05. RLE energy= -0.3067041253 E3= -0.26583493D-01 EROMP3= -0.49946199785D+03 E4(SDQ)= -0.22646580D-02 ROMP4(SDQ)= -0.49946426251D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.30656555 E(Corr)= -499.42875652 NORM(A)= 0.10528746D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 4.4115557D-01 conv= 1.00D-05. RLE energy= -0.3127875243 DE(Corr)= -0.33269591 E(CORR)= -499.45488687 Delta=-2.61D-02 NORM(A)= 0.10549807D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 3.6166352D-01 conv= 1.00D-05. RLE energy= -0.3286139795 DE(Corr)= -0.33432785 E(CORR)= -499.45651882 Delta=-1.63D-03 NORM(A)= 0.10615712D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 1.7591388D-01 conv= 1.00D-05. RLE energy= -0.3432032459 DE(Corr)= -0.33827406 E(CORR)= -499.46046503 Delta=-3.95D-03 NORM(A)= 0.10690712D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 1.7966972D-02 conv= 1.00D-05. RLE energy= -0.3419790034 DE(Corr)= -0.34233182 E(CORR)= -499.46452279 Delta=-4.06D-03 NORM(A)= 0.10684745D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 2.5740326D-03 conv= 1.00D-05. RLE energy= -0.3420343475 DE(Corr)= -0.34201352 E(CORR)= -499.46420448 Delta= 3.18D-04 NORM(A)= 0.10685169D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 6.9630207D-04 conv= 1.00D-05. RLE energy= -0.3420331552 DE(Corr)= -0.34203308 E(CORR)= -499.46422404 Delta=-1.96D-05 NORM(A)= 0.10685172D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 2.5535001D-04 conv= 1.00D-05. RLE energy= -0.3420333559 DE(Corr)= -0.34203408 E(CORR)= -499.46422504 Delta=-9.99D-07 NORM(A)= 0.10685163D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 7.4525177D-05 conv= 1.00D-05. RLE energy= -0.3420334569 DE(Corr)= -0.34203317 E(CORR)= -499.46422414 Delta= 9.08D-07 NORM(A)= 0.10685165D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 2.4054212D-05 conv= 1.00D-05. RLE energy= -0.3420332824 DE(Corr)= -0.34203339 E(CORR)= -499.46422436 Delta=-2.27D-07 NORM(A)= 0.10685163D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 144 NAA= 66 NBB= 66. Norm of the A-vectors is 7.7281171D-06 conv= 1.00D-05. RLE energy= -0.3420333289 DE(Corr)= -0.34203332 E(CORR)= -499.46422428 Delta= 7.85D-08 NORM(A)= 0.10685164D+01 CI/CC converged in 11 iterations to DelEn= 7.85D-08 Conv= 1.00D-07 ErrA1= 7.73D-06 Conv= 1.00D-05 Largest amplitude= 4.68D-02 Time for triples= 74.59 seconds. T4(CCSD)= -0.10024536D-01 T5(CCSD)= 0.25963415D-03 CCSD(T)= -0.49947398918D+03 Discarding MO integrals. Leave Link 913 at Fri Apr 5 15:00:07 2019, MaxMem= 33554432 cpu: 118.0 (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 (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -104.82435 -11.30165 -10.55029 -8.01799 -8.01472 Alpha occ. eigenvalues -- -8.01472 -1.12612 -0.91736 -0.61730 -0.61730 Alpha occ. eigenvalues -- -0.54342 -0.43617 -0.43617 Alpha virt. eigenvalues -- 0.03356 0.05748 0.05748 0.07652 0.13836 Alpha virt. eigenvalues -- 0.15039 0.15039 0.15927 0.16784 0.16784 Alpha virt. eigenvalues -- 0.23168 0.26807 0.26807 0.29964 0.35393 Alpha virt. eigenvalues -- 0.35393 0.38148 0.44074 0.44074 0.46558 Alpha virt. eigenvalues -- 0.48261 0.48261 0.50309 0.55243 0.57735 Alpha virt. eigenvalues -- 0.57735 0.64293 0.65803 0.65803 0.66774 Alpha virt. eigenvalues -- 0.66774 0.71718 0.79263 0.79263 0.97235 Alpha virt. eigenvalues -- 1.00049 1.00049 1.07462 1.07462 1.08836 Alpha virt. eigenvalues -- 1.30132 1.32461 1.32461 1.43082 1.44954 Alpha virt. eigenvalues -- 1.44954 1.50905 1.50905 1.73561 1.76338 Alpha virt. eigenvalues -- 1.76338 1.84756 2.04212 2.04459 2.04459 Alpha virt. eigenvalues -- 2.19794 2.19794 2.23221 2.40117 2.50005 Alpha virt. eigenvalues -- 2.50005 2.81793 2.89436 2.89436 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (A1)--O (E)--O Eigenvalues -- -104.82435 -11.30165 -10.55029 -8.01799 -8.01472 1 1 C 1S -0.00001 0.99766 -0.00036 0.00015 0.00000 2 2S -0.00008 0.02027 -0.00086 0.00000 0.00000 3 3S 0.00031 -0.02913 0.00400 -0.00058 0.00000 4 4S -0.00040 -0.01002 -0.00749 0.00073 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.00002 0.00067 -0.00008 -0.00026 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00140 10 6PZ 0.00152 -0.00134 0.02293 -0.00181 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00037 13 7PZ 0.00009 -0.00068 0.00086 -0.00003 0.00000 14 8D 0 0.00002 -0.00044 0.00003 -0.00033 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00012 17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00048 -0.00010 0.00735 -0.00034 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00077 22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00016 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 Cl 1S 1.00145 -0.00005 -0.27891 -0.00146 0.00000 25 2S -0.00482 -0.00006 1.03918 0.00511 0.00000 26 3S 0.00128 -0.00037 0.04326 -0.00126 0.00000 27 4S -0.00223 0.00308 -0.03863 0.00211 0.00000 28 5S -0.00020 0.00396 -0.00116 -0.00010 0.00000 29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 6PY 0.00000 0.00000 0.00000 0.00000 0.99975 31 6PZ -0.00005 0.00006 -0.00467 0.99913 0.00000 32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 7PY 0.00000 0.00000 0.00000 0.00000 0.00025 34 7PZ -0.00004 -0.00038 -0.00171 0.00228 0.00000 35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 8PY 0.00000 0.00000 0.00000 0.00000 0.00232 37 8PZ 0.00118 -0.00264 0.01870 -0.00022 0.00000 38 9PX 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0.02442 0.01221 0.01221 0.00000 15 8D+1 0.01229 0.00615 0.00615 0.00000 16 8D-1 0.01229 0.00615 0.00615 0.00000 17 8D+2 0.01041 0.00520 0.00520 0.00000 18 8D-2 0.01041 0.00520 0.00520 0.00000 19 9D 0 -0.01380 -0.00690 -0.00690 0.00000 20 9D+1 0.00512 0.00256 0.00256 0.00000 21 9D-1 0.00512 0.00256 0.00256 0.00000 22 9D+2 -0.00957 -0.00479 -0.00479 0.00000 23 9D-2 -0.00957 -0.00479 -0.00479 0.00000 24 2 Cl 1S 2.00014 1.00007 1.00007 0.00000 25 2S 2.01073 1.00537 1.00537 0.00000 26 3S 0.92823 0.46411 0.46411 0.00000 27 4S 1.01739 0.50870 0.50870 0.00000 28 5S 0.02709 0.01354 0.01354 0.00000 29 6PX 2.00035 1.00017 1.00017 0.00000 30 6PY 2.00035 1.00017 1.00017 0.00000 31 6PZ 1.99942 0.99971 0.99971 0.00000 32 7PX 1.11770 0.55885 0.55885 0.00000 33 7PY 1.11770 0.55885 0.55885 0.00000 34 7PZ 0.79681 0.39840 0.39840 0.00000 35 8PX 0.82731 0.41365 0.41365 0.00000 36 8PY 0.82731 0.41365 0.41365 0.00000 37 8PZ 0.42456 0.21228 0.21228 0.00000 38 9PX 0.02988 0.01494 0.01494 0.00000 39 9PY 0.02988 0.01494 0.01494 0.00000 40 9PZ -0.00813 -0.00406 -0.00406 0.00000 41 10D 0 0.02327 0.01164 0.01164 0.00000 42 10D+1 0.00496 0.00248 0.00248 0.00000 43 10D-1 0.00496 0.00248 0.00248 0.00000 44 10D+2 0.00002 0.00001 0.00001 0.00000 45 10D-2 0.00002 0.00001 0.00001 0.00000 46 11D 0 0.00987 0.00493 0.00493 0.00000 47 11D+1 0.00279 0.00140 0.00140 0.00000 48 11D-1 0.00279 0.00140 0.00140 0.00000 49 11D+2 0.00034 0.00017 0.00017 0.00000 50 11D-2 0.00034 0.00017 0.00017 0.00000 51 3 H 1S 0.75551 0.37776 0.37776 0.00000 52 2S 0.22114 0.11057 0.11057 0.00000 53 3S 0.00389 0.00194 0.00194 0.00000 54 4PX 0.00543 0.00271 0.00271 0.00000 55 4PY 0.02072 0.01036 0.01036 0.00000 56 4PZ 0.00469 0.00235 0.00235 0.00000 57 5PX -0.00942 -0.00471 -0.00471 0.00000 58 5PY -0.00453 -0.00227 -0.00227 0.00000 59 5PZ -0.02358 -0.01179 -0.01179 0.00000 60 4 H 1S 0.75551 0.37776 0.37776 0.00000 61 2S 0.22114 0.11057 0.11057 0.00000 62 3S 0.00389 0.00194 0.00194 0.00000 63 4PX 0.01690 0.00845 0.00845 0.00000 64 4PY 0.00925 0.00462 0.00462 0.00000 65 4PZ 0.00469 0.00235 0.00235 0.00000 66 5PX -0.00576 -0.00288 -0.00288 0.00000 67 5PY -0.00820 -0.00410 -0.00410 0.00000 68 5PZ -0.02358 -0.01179 -0.01179 0.00000 69 5 H 1S 0.75551 0.37776 0.37776 0.00000 70 2S 0.22114 0.11057 0.11057 0.00000 71 3S 0.00389 0.00194 0.00194 0.00000 72 4PX 0.01690 0.00845 0.00845 0.00000 73 4PY 0.00925 0.00462 0.00462 0.00000 74 4PZ 0.00469 0.00235 0.00235 0.00000 75 5PX -0.00576 -0.00288 -0.00288 0.00000 76 5PY -0.00820 -0.00410 -0.00410 0.00000 77 5PZ -0.02358 -0.01179 -0.01179 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.453957 0.265955 0.387499 0.387499 0.387499 2 Cl 0.265955 17.182847 -0.084242 -0.084242 -0.084242 3 H 0.387499 -0.084242 0.842644 -0.086032 -0.086032 4 H 0.387499 -0.084242 -0.086032 0.842644 -0.086032 5 H 0.387499 -0.084242 -0.086032 -0.086032 0.842644 Atomic-Atomic Spin Densities. 1 2 3 4 5 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C 0.117589 0.000000 2 Cl -0.196076 0.000000 3 H 0.026162 0.000000 4 H 0.026162 0.000000 5 H 0.026162 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 0.196076 0.000000 2 Cl -0.196076 0.000000 Electronic spatial extent (au): = 132.5862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.2254 Tot= 2.2254 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1122 YY= -20.1122 ZZ= -18.1647 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6492 YY= -0.6492 ZZ= 1.2983 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8656 ZZZ= 1.4684 XYY= 0.0000 XXY= -0.8656 XXZ= -1.2588 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2588 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.8144 YYYY= -28.8144 ZZZZ= -117.9063 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.2701 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.6048 XXZZ= -24.5223 YYZZ= -24.5223 XXYZ= 1.2701 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.099276396429D+01 E-N=-1.288435796030D+03 KE= 4.990410120764D+02 Symmetry A' KE= 4.512851780810D+02 Symmetry A" KE= 4.775583399539D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -104.824352 137.135517 2 (A1)--O -11.301653 16.031488 3 (A1)--O -10.550295 21.770887 4 (A1)--O -8.017987 20.627800 5 (E)--O -8.014724 20.650589 6 (E)--O -8.014724 20.650589 7 (A1)--O -1.126117 2.418015 8 (A1)--O -0.917359 1.852212 9 (E)--O -0.617298 1.055602 10 (E)--O -0.617298 1.055602 11 (A1)--O -0.543424 1.928754 12 (E)--O -0.436167 2.171726 13 (E)--O -0.436167 2.171726 14 (A1)--V 0.033559 0.104054 15 (E)--V 0.057479 0.083340 16 (E)--V 0.057479 0.083340 17 (A1)--V 0.076520 0.215681 18 (A1)--V 0.138365 0.232171 19 (E)--V 0.150391 0.194343 20 (E)--V 0.150391 0.194343 21 (A1)--V 0.159271 0.495589 22 (E)--V 0.167835 0.292475 23 (E)--V 0.167835 0.292475 24 (A1)--V 0.231680 1.486464 25 (E)--V 0.268071 0.577021 26 (E)--V 0.268071 0.577021 27 (A1)--V 0.299640 0.668811 28 (E)--V 0.353934 0.542421 29 (E)--V 0.353934 0.542421 30 (A1)--V 0.381477 0.873872 31 (E)--V 0.440737 0.654892 32 (E)--V 0.440737 0.654892 33 (A1)--V 0.465577 0.783266 34 (E)--V 0.482611 0.714205 35 (E)--V 0.482611 0.714205 36 (A2)--V 0.503094 0.553979 37 (A1)--V 0.552429 0.952096 38 (E)--V 0.577347 0.786273 39 (E)--V 0.577347 0.786273 40 (A1)--V 0.642931 0.795396 41 (E)--V 0.658031 0.977639 42 (E)--V 0.658031 0.977639 43 (E)--V 0.667736 1.024180 44 (E)--V 0.667736 1.024180 45 (A1)--V 0.717180 1.765692 46 (E)--V 0.792627 1.444103 47 (E)--V 0.792627 1.444103 48 (A1)--V 0.972353 2.761515 49 (E)--V 1.000494 2.061458 50 (E)--V 1.000494 2.061458 51 (E)--V 1.074624 2.983525 52 (E)--V 1.074624 2.983525 53 (A1)--V 1.088360 2.452689 54 (A1)--V 1.301320 2.640989 55 (E)--V 1.324605 2.020554 56 (E)--V 1.324605 2.020554 57 (A1)--V 1.430821 2.772074 58 (E)--V 1.449541 2.434317 59 (E)--V 1.449541 2.434317 60 (E)--V 1.509046 2.420089 61 (E)--V 1.509046 2.420089 62 (A1)--V 1.735605 3.831299 63 (E)--V 1.763375 2.341601 64 (E)--V 1.763375 2.341601 65 (A2)--V 1.847563 2.236080 66 (A1)--V 2.042119 2.838801 67 (E)--V 2.044586 2.514236 68 (E)--V 2.044586 2.514236 69 (E)--V 2.197936 3.026060 70 (E)--V 2.197936 3.026060 71 (A1)--V 2.232210 3.233842 72 (A1)--V 2.401168 3.528689 73 (E)--V 2.500052 3.007135 74 (E)--V 2.500052 3.007135 75 (A1)--V 2.817927 4.166435 76 (E)--V 2.894359 4.423651 77 (E)--V 2.894359 4.423651 Total kinetic energy from orbitals= 4.990410120764D+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 Cl(35) 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 -------------------------------------------------------- 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 -------------------------------------------------------- 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 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 Cl(35) 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 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 15:00:08 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\C1H3Cl1\LOOS\05-Apr -2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfp rint\\G2\\0,1\C\Cl,1,1.79885648\H,1,1.08881113,2,108.3077969\H,1,1.088 81113,2,108.3077969,3,120.,0\H,1,1.08881113,2,108.3077969,3,240.,0\\Ve rsion=ES64L-G09RevD.01\State=1-A1\HF=-499.122191\MP2=-499.4354144\MP3= -499.4619978\PUHF=-499.122191\PMP2-0=-499.4354144\MP4SDQ=-499.4642625\ CCSD=-499.4642243\CCSD(T)=-499.4739892\RMSD=1.726e-09\PG=C03V [C3(C1Cl 1),3SGV(H1)]\\@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 2 minutes 4.1 seconds. File lengths (MBytes): RWF= 212 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 15:00:08 2019.