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/41496/Gau-39849.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39850. 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 25-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) 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=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Mon Mar 25 23:47:31 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 Mon Mar 25 23:47:31 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 Mon Mar 25 23:47:31 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 87 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 P 3 bf 4 - 6 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 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -2.148073696472 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -2.148073696472 0.5500000000D+00 0.1000000000D+01 Atom Cl2 Shell 7 S 9 bf 15 - 15 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 8 S 8 bf 16 - 16 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 9 S 8 bf 17 - 17 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 10 S 1 bf 18 - 18 0.000000000000 0.000000000000 1.251272403095 0.1938000000D+00 0.1000000000D+01 Atom Cl2 Shell 11 P 6 bf 19 - 21 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 12 P 6 bf 22 - 24 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 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 1.251272403095 0.1620000000D+00 0.1000000000D+01 Atom Cl2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 1.251272403095 0.6000000000D+00 0.1000000000D+01 Atom H3 Shell 15 S 3 bf 33 - 33 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 16 S 1 bf 34 - 34 0.000000000000 1.953407058067 -2.794396224594 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 17 P 1 bf 35 - 37 0.000000000000 1.953407058067 -2.794396224594 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 18 S 3 bf 38 - 38 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 19 S 1 bf 39 - 39 1.691700136218 -0.976703529034 -2.794396224594 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 20 P 1 bf 40 - 42 1.691700136218 -0.976703529034 -2.794396224594 0.7270000000D+00 0.1000000000D+01 Atom H5 Shell 21 S 3 bf 43 - 43 -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 22 S 1 bf 44 - 44 -1.691700136218 -0.976703529034 -2.794396224594 0.1220000000D+00 0.1000000000D+01 Atom H5 Shell 23 P 1 bf 45 - 47 -1.691700136218 -0.976703529034 -2.794396224594 0.7270000000D+00 0.1000000000D+01 There are 34 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 47 basis functions, 125 primitive gaussians, 49 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 Mon Mar 25 23:47:31 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= 47 RedAO= T EigKep= 2.37D-02 NBF= 32 15 NBsUse= 47 1.00D-06 EigRej= -1.00D+00 NBFU= 32 15 Leave Link 302 at Mon Mar 25 23:47:31 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 25 23:47:31 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+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= -498.761337407081 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) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Leave Link 401 at Mon Mar 25 23:47:31 2019, MaxMem= 33554432 cpu: 0.2 (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=1544690. IVT= 26587 IEndB= 26587 NGot= 33554432 MDV= 32873607 LenX= 32873607 LenY= 32870765 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= 1128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -499.043267668794 DIIS: error= 4.29D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -499.043267668794 IErMin= 1 ErrMin= 4.29D-02 ErrMax= 4.29D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-01 BMatP= 1.07D-01 IDIUse=3 WtCom= 5.71D-01 WtEn= 4.29D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.700 Goal= None Shift= 0.000 GapD= 0.700 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.89D-03 MaxDP=9.66D-02 OVMax= 1.26D-01 Cycle 2 Pass 1 IDiag 1: E= -499.104424073472 Delta-E= -0.061156404678 Rises=F Damp=F DIIS: error= 1.37D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -499.104424073472 IErMin= 2 ErrMin= 1.37D-02 ErrMax= 1.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-02 BMatP= 1.07D-01 IDIUse=3 WtCom= 8.63D-01 WtEn= 1.37D-01 Coeff-Com: 0.208D+00 0.792D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.179D+00 0.821D+00 Gap= 0.613 Goal= None Shift= 0.000 RMSDP=2.15D-03 MaxDP=2.92D-02 DE=-6.12D-02 OVMax= 4.04D-02 Cycle 3 Pass 1 IDiag 1: E= -499.116889169509 Delta-E= -0.012465096037 Rises=F Damp=F DIIS: error= 2.90D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -499.116889169509 IErMin= 3 ErrMin= 2.90D-03 ErrMax= 2.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-04 BMatP= 1.35D-02 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.90D-02 Coeff-Com: -0.208D-01 0.151D+00 0.870D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.202D-01 0.146D+00 0.874D+00 Gap= 0.602 Goal= None Shift= 0.000 RMSDP=5.40D-04 MaxDP=7.68D-03 DE=-1.25D-02 OVMax= 1.37D-02 Cycle 4 Pass 1 IDiag 1: E= -499.117768805675 Delta-E= -0.000879636166 Rises=F Damp=F DIIS: error= 5.13D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -499.117768805675 IErMin= 4 ErrMin= 5.13D-04 ErrMax= 5.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 7.45D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.13D-03 Coeff-Com: -0.178D-02-0.314D-01-0.340D-01 0.107D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.177D-02-0.312D-01-0.339D-01 0.107D+01 Gap= 0.600 Goal= None Shift= 0.000 RMSDP=9.40D-05 MaxDP=1.03D-03 DE=-8.80D-04 OVMax= 1.99D-03 Cycle 5 Pass 1 IDiag 1: E= -499.117793420968 Delta-E= -0.000024615293 Rises=F Damp=F DIIS: error= 9.54D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -499.117793420968 IErMin= 5 ErrMin= 9.54D-05 ErrMax= 9.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-07 BMatP= 1.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-02-0.820D-02-0.476D-01-0.141D+00 0.120D+01 Coeff: 0.131D-02-0.820D-02-0.476D-01-0.141D+00 0.120D+01 Gap= 0.600 Goal= None Shift= 0.000 RMSDP=4.21D-05 MaxDP=6.37D-04 DE=-2.46D-05 OVMax= 1.00D-03 Cycle 6 Pass 1 IDiag 1: E= -499.117796002404 Delta-E= -0.000002581436 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -499.117796002404 IErMin= 6 ErrMin= 2.58D-05 ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-08 BMatP= 9.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-03 0.383D-02 0.192D-01 0.999D-02-0.427D+00 0.139D+01 Coeff: -0.431D-03 0.383D-02 0.192D-01 0.999D-02-0.427D+00 0.139D+01 Gap= 0.600 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.73D-04 DE=-2.58D-06 OVMax= 2.68D-04 Cycle 7 Pass 1 IDiag 1: E= -499.117796148959 Delta-E= -0.000000146555 Rises=F Damp=F DIIS: error= 6.46D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -499.117796148959 IErMin= 7 ErrMin= 6.46D-06 ErrMax= 6.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 4.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-04 0.539D-03 0.292D-02 0.558D-02-0.692D-01 0.448D-01 Coeff-Com: 0.102D+01 Coeff: -0.548D-04 0.539D-03 0.292D-02 0.558D-02-0.692D-01 0.448D-01 Coeff: 0.102D+01 Gap= 0.600 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=2.32D-05 DE=-1.47D-07 OVMax= 3.82D-05 Cycle 8 Pass 1 IDiag 1: E= -499.117796153441 Delta-E= -0.000000004482 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -499.117796153441 IErMin= 8 ErrMin= 1.34D-06 ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 1.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-04-0.260D-03-0.117D-02-0.453D-03 0.296D-01-0.983D-01 Coeff-Com: -0.389D-01 0.111D+01 Coeff: 0.191D-04-0.260D-03-0.117D-02-0.453D-03 0.296D-01-0.983D-01 Coeff: -0.389D-01 0.111D+01 Gap= 0.600 Goal= None Shift= 0.000 RMSDP=5.29D-07 MaxDP=5.23D-06 DE=-4.48D-09 OVMax= 9.84D-06 Cycle 9 Pass 1 IDiag 1: E= -499.117796153701 Delta-E= -0.000000000259 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -499.117796153701 IErMin= 9 ErrMin= 1.93D-07 ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-12 BMatP= 1.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-05 0.310D-04 0.120D-03-0.239D-03-0.252D-02 0.140D-01 Coeff-Com: -0.228D-01-0.165D+00 0.118D+01 Coeff: -0.172D-05 0.310D-04 0.120D-03-0.239D-03-0.252D-02 0.140D-01 Coeff: -0.228D-01-0.165D+00 0.118D+01 Gap= 0.600 Goal= None Shift= 0.000 RMSDP=7.09D-08 MaxDP=6.04D-07 DE=-2.59D-10 OVMax= 1.09D-06 Cycle 10 Pass 1 IDiag 1: E= -499.117796153704 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.19D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -499.117796153704 IErMin=10 ErrMin= 1.19D-08 ErrMax= 1.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-14 BMatP= 1.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.531D-07-0.167D-05-0.562D-05 0.357D-04 0.954D-04-0.113D-02 Coeff-Com: 0.397D-02 0.129D-01-0.174D+00 0.116D+01 Coeff: 0.531D-07-0.167D-05-0.562D-05 0.357D-04 0.954D-04-0.113D-02 Coeff: 0.397D-02 0.129D-01-0.174D+00 0.116D+01 Gap= 0.600 Goal= None Shift= 0.000 RMSDP=4.63D-09 MaxDP=4.61D-08 DE=-3.52D-12 OVMax= 5.32D-08 SCF Done: E(ROHF) = -499.117796154 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 4.990844462170D+02 PE=-1.288592551846D+03 EE= 2.393975455109D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 25 23:47:32 2019, MaxMem= 33554432 cpu: 0.3 (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= 1.22D-01 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 2.80D-04 Largest core mixing into a valence orbital is 1.00D-04 Largest valence mixing into a core orbital is 2.80D-04 Largest core mixing into a valence orbital is 1.00D-04 Range of M.O.s used for correlation: 7 47 NBasis= 47 NAE= 13 NBE= 13 NFC= 6 NFV= 0 NROrb= 41 NOA= 7 NOB= 7 NVA= 34 NVB= 34 Singles contribution to E2= -0.2330600257D-15 Leave Link 801 at Mon Mar 25 23:47:32 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 7 LenV= 33328085 LASXX= 104568 LTotXX= 104568 LenRXX= 221076 LTotAB= 116508 MaxLAS= 303933 LenRXY= 0 NonZer= 325644 LenScr= 917504 LnRSAI= 303933 LnScr1= 786432 LExtra= 0 Total= 2228945 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 7 LenV= 33328085 LASXX= 104568 LTotXX= 104568 LenRXX= 184976 LTotAB= 80408 MaxLAS= 303933 LenRXY= 0 NonZer= 289544 LenScr= 786432 LnRSAI= 303933 LnScr1= 786432 LExtra= 0 Total= 2061773 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1242979007D-01 E2= -0.3367799255D-01 alpha-beta T2 = 0.7716476036D-01 E2= -0.2177630060D+00 beta-beta T2 = 0.1242979007D-01 E2= -0.3367799255D-01 ANorm= 0.1049773471D+01 E2 = -0.2851189911D+00 EUMP2 = -0.49940291514476D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.49911779615D+03 E(PMP2)= -0.49940291514D+03 Leave Link 804 at Mon Mar 25 23:47:33 2019, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 6 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=1475649. 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= 1128 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= 140 NAB= 49 NAA= 21 NBB= 21. DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. MP4(R+Q)= 0.32228545D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 5.9764877D-02 conv= 1.00D-05. RLE energy= -0.2798802939 E3= -0.26891792D-01 EROMP3= -0.49942980694D+03 E4(SDQ)= -0.28282611D-02 ROMP4(SDQ)= -0.49943263520D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.27978224 E(Corr)= -499.39757839 NORM(A)= 0.10478455D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.9500354D-01 conv= 1.00D-05. RLE energy= -0.2849390911 DE(Corr)= -0.30621541 E(CORR)= -499.42401156 Delta=-2.64D-02 NORM(A)= 0.10495228D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.3835401D-01 conv= 1.00D-05. RLE energy= -0.3009494173 DE(Corr)= -0.30746239 E(CORR)= -499.42525855 Delta=-1.25D-03 NORM(A)= 0.10558073D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.6625229D-01 conv= 1.00D-05. RLE energy= -0.3158207591 DE(Corr)= -0.31135360 E(CORR)= -499.42914976 Delta=-3.89D-03 NORM(A)= 0.10629670D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.1633460D-02 conv= 1.00D-05. RLE energy= -0.3149530127 DE(Corr)= -0.31528525 E(CORR)= -499.43308141 Delta=-3.93D-03 NORM(A)= 0.10625906D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.8484624D-03 conv= 1.00D-05. RLE energy= -0.3151209764 DE(Corr)= -0.31507235 E(CORR)= -499.43286851 Delta= 2.13D-04 NORM(A)= 0.10626904D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.8416737D-04 conv= 1.00D-05. RLE energy= -0.3151199731 DE(Corr)= -0.31512012 E(CORR)= -499.43291627 Delta=-4.78D-05 NORM(A)= 0.10626909D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.3182568D-04 conv= 1.00D-05. RLE energy= -0.3151200379 DE(Corr)= -0.31512035 E(CORR)= -499.43291651 Delta=-2.34D-07 NORM(A)= 0.10626907D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.5176515D-05 conv= 1.00D-05. RLE energy= -0.3151199395 DE(Corr)= -0.31511988 E(CORR)= -499.43291603 Delta= 4.72D-07 NORM(A)= 0.10626908D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.1999154D-05 conv= 1.00D-05. RLE energy= -0.3151199861 DE(Corr)= -0.31511996 E(CORR)= -499.43291611 Delta=-7.79D-08 NORM(A)= 0.10626908D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.1798206D-06 conv= 1.00D-05. RLE energy= -0.3151199845 DE(Corr)= -0.31511997 E(CORR)= -499.43291613 Delta=-1.55D-08 NORM(A)= 0.10626908D+01 CI/CC converged in 11 iterations to DelEn=-1.55D-08 Conv= 1.00D-07 ErrA1= 3.18D-06 Conv= 1.00D-05 Largest amplitude= 4.92D-02 Time for triples= 7.82 seconds. T4(CCSD)= -0.73150631D-02 T5(CCSD)= 0.17685914D-03 CCSD(T)= -0.49944005433D+03 Discarding MO integrals. Leave Link 913 at Mon Mar 25 23:47:59 2019, MaxMem= 33554432 cpu: 12.3 (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) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -104.81653 -11.29948 -10.54305 -8.01061 -8.00722 Alpha occ. eigenvalues -- -8.00722 -1.12221 -0.91504 -0.61590 -0.61590 Alpha occ. eigenvalues -- -0.53867 -0.43234 -0.43234 Alpha virt. eigenvalues -- 0.16719 0.22236 0.24289 0.24289 0.58337 Alpha virt. eigenvalues -- 0.58337 0.59416 0.72547 0.78393 0.78393 Alpha virt. eigenvalues -- 0.84729 0.84729 0.85630 0.93402 0.93402 Alpha virt. eigenvalues -- 0.97806 1.00752 1.00752 1.24205 1.34430 Alpha virt. eigenvalues -- 1.34430 1.49407 1.64071 1.84751 1.84751 Alpha virt. eigenvalues -- 1.93997 1.99703 1.99703 2.16349 2.40576 Alpha virt. eigenvalues -- 2.40576 2.72961 2.75325 2.75325 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (A1)--O (E)--O Eigenvalues -- -104.81653 -11.29948 -10.54305 -8.01061 -8.00722 1 1 C 1S 0.00000 0.99737 -0.00023 0.00014 0.00000 2 2S -0.00004 0.01803 -0.00047 -0.00011 0.00000 3 3S 0.00021 -0.00870 0.00327 0.00009 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00006 6 4PZ -0.00001 0.00043 -0.00008 -0.00029 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00031 9 5PZ 0.00017 -0.00055 0.00292 -0.00012 0.00000 10 6D 0 -0.00001 -0.00049 -0.00042 -0.00026 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00009 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 Cl 1S 1.00143 -0.00004 -0.27920 -0.00148 0.00000 16 2S -0.00496 0.00004 1.03689 0.00542 0.00000 17 3S 0.00086 -0.00017 0.03632 -0.00080 0.00000 18 4S -0.00067 0.00156 -0.01389 0.00033 0.00000 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 5PY 0.00000 0.00000 0.00000 0.00000 0.99971 21 5PZ -0.00005 0.00004 -0.00482 0.99911 0.00000 22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 6PY 0.00000 0.00000 0.00000 0.00000 0.00049 24 6PZ -0.00001 -0.00029 -0.00124 0.00234 0.00000 25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 7PY 0.00000 0.00000 0.00000 0.00000 0.00145 27 7PZ 0.00017 -0.00075 0.00327 0.00071 0.00000 28 8D 0 -0.00002 -0.00010 -0.00021 -0.00033 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 -0.00029 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 -0.00003 0.00012 -0.00048 -0.00004 0.00010 34 2S 0.00002 0.00133 0.00059 -0.00001 -0.00003 35 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PY 0.00000 0.00028 -0.00006 0.00002 -0.00001 37 3PZ -0.00001 -0.00012 -0.00012 0.00002 -0.00008 38 4 H 1S -0.00003 0.00012 -0.00048 -0.00004 -0.00005 39 2S 0.00002 0.00133 0.00059 -0.00001 0.00002 40 3PX 0.00000 0.00024 -0.00005 0.00001 0.00002 41 3PY 0.00000 -0.00014 0.00003 -0.00001 0.00003 42 3PZ -0.00001 -0.00012 -0.00012 0.00002 0.00004 43 5 H 1S -0.00003 0.00012 -0.00048 -0.00004 -0.00005 44 2S 0.00002 0.00133 0.00059 -0.00001 0.00002 45 3PX 0.00000 -0.00024 0.00005 -0.00001 -0.00002 46 3PY 0.00000 -0.00014 0.00003 -0.00001 0.00003 47 3PZ -0.00001 -0.00012 -0.00012 0.00002 0.00004 6 7 8 9 10 (E)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -8.00722 -1.12221 -0.91504 -0.61590 -0.61590 1 1 C 1S 0.00000 -0.10494 0.15479 0.00000 0.00000 2 2S 0.00000 0.20996 -0.31904 0.00000 0.00000 3 3S 0.00000 0.12494 -0.23915 0.00000 0.00000 4 4PX 0.00006 0.00000 0.00000 0.42089 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.42089 6 4PZ 0.00000 0.07695 0.09429 0.00000 0.00000 7 5PX -0.00031 0.00000 0.00000 0.19259 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.19259 9 5PZ 0.00000 0.02134 0.03316 0.00000 0.00000 10 6D 0 0.00000 0.02119 0.00845 0.00000 0.00000 11 6D+1 0.00009 0.00000 0.00000 -0.00104 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00104 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.02141 14 6D-2 -0.00001 0.00000 0.00000 -0.02141 0.00000 15 2 Cl 1S 0.00000 0.06825 0.04476 0.00000 0.00000 16 2S 0.00000 -0.24982 -0.16232 0.00000 0.00000 17 3S 0.00000 0.40348 0.27276 0.00000 0.00000 18 4S 0.00000 0.43598 0.33018 0.00000 0.00000 19 5PX 0.99971 0.00000 0.00000 -0.08005 0.00000 20 5PY 0.00000 0.00000 0.00000 0.00000 -0.08005 21 5PZ 0.00000 0.03926 -0.04223 0.00000 0.00000 22 6PX 0.00049 0.00000 0.00000 0.19088 0.00000 23 6PY 0.00000 0.00000 0.00000 0.00000 0.19088 24 6PZ 0.00000 -0.08498 0.09632 0.00000 0.00000 25 7PX 0.00145 0.00000 0.00000 0.11383 0.00000 26 7PY 0.00000 0.00000 0.00000 0.00000 0.11383 27 7PZ 0.00000 -0.03210 0.04834 0.00000 0.00000 28 8D 0 0.00000 0.02724 -0.02021 0.00000 0.00000 29 8D+1 -0.00029 0.00000 0.00000 -0.02644 0.00000 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02644 31 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00162 32 8D-2 0.00000 0.00000 0.00000 -0.00162 0.00000 33 3 H 1S 0.00000 0.08160 -0.18258 0.00000 0.33686 34 2S 0.00000 0.00444 -0.02027 0.00000 0.10222 35 3PX 0.00004 0.00000 0.00000 0.01227 0.00000 36 3PY 0.00000 -0.01236 0.02272 0.00000 -0.02032 37 3PZ 0.00000 0.00552 -0.00498 0.00000 0.00854 38 4 H 1S 0.00009 0.08160 -0.18258 0.29173 -0.16843 39 2S -0.00003 0.00444 -0.02027 0.08853 -0.05111 40 3PX 0.00001 -0.01070 0.01968 -0.01217 0.01411 41 3PY 0.00002 0.00618 -0.01136 0.01411 0.00412 42 3PZ -0.00007 0.00552 -0.00498 0.00739 -0.00427 43 5 H 1S -0.00009 0.08160 -0.18258 -0.29173 -0.16843 44 2S 0.00003 0.00444 -0.02027 -0.08853 -0.05111 45 3PX 0.00001 0.01070 -0.01968 -0.01217 -0.01411 46 3PY -0.00002 0.00618 -0.01136 -0.01411 0.00412 47 3PZ 0.00007 0.00552 -0.00498 -0.00739 -0.00427 11 12 13 14 15 (A1)--O (E)--O (E)--O (A1)--V (A1)--V Eigenvalues -- -0.53867 -0.43234 -0.43234 0.16719 0.22236 1 1 C 1S 0.00274 0.00000 0.00000 -0.13572 0.00077 2 2S -0.00668 0.00000 0.00000 0.13918 0.04991 3 3S -0.05571 0.00000 0.00000 2.15873 -0.53670 4 4PX 0.00000 -0.14936 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 -0.14936 0.00000 0.00000 6 4PZ -0.34772 0.00000 0.00000 0.11024 0.37846 7 5PX 0.00000 -0.06645 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 -0.06645 0.00000 0.00000 9 5PZ -0.16955 0.00000 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0.00008 0.00247 0.00009 0.00003 40 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 41 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PZ 0.00000 0.00001 -0.00004 0.00000 0.00000 43 5 H 1S 0.00000 -0.00013 -0.00048 0.00000 0.00000 44 2S -0.00001 0.00008 0.00247 0.00009 0.00003 45 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 46 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 3PZ 0.00000 0.00001 -0.00004 0.00000 0.00000 21 22 23 24 25 21 5PZ 2.09307 22 6PX 0.00000 0.83078 23 6PY 0.00000 0.00000 0.83078 24 6PZ -0.07618 0.00000 0.00000 0.54131 25 7PX 0.00000 0.40547 0.00000 0.00000 0.51879 26 7PY 0.00000 0.00000 0.40547 0.00000 0.00000 27 7PZ -0.01191 0.00000 0.00000 0.19726 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 0.00001 0.00000 -0.00047 -0.00072 0.00000 34 2S 0.00017 0.00000 -0.00305 -0.00448 0.00000 35 3PX 0.00000 0.00000 0.00000 0.00000 -0.00008 36 3PY 0.00000 0.00000 0.00000 -0.00003 0.00000 37 3PZ 0.00000 0.00000 -0.00001 0.00012 0.00000 38 4 H 1S 0.00001 -0.00035 -0.00012 -0.00072 -0.00468 39 2S 0.00017 -0.00229 -0.00076 -0.00448 -0.00765 40 3PX 0.00000 0.00000 0.00000 -0.00002 0.00000 41 3PY 0.00000 0.00000 0.00000 -0.00001 -0.00002 42 3PZ 0.00000 -0.00001 0.00000 0.00012 -0.00008 43 5 H 1S 0.00001 -0.00035 -0.00012 -0.00072 -0.00468 44 2S 0.00017 -0.00229 -0.00076 -0.00448 -0.00765 45 3PX 0.00000 0.00000 0.00000 -0.00002 0.00000 46 3PY 0.00000 0.00000 0.00000 -0.00001 -0.00002 47 3PZ 0.00000 -0.00001 0.00000 0.00012 -0.00008 26 27 28 29 30 26 7PY 0.51879 27 7PZ 0.00000 0.18824 28 8D 0 0.00000 0.00000 0.00913 29 8D+1 0.00000 0.00000 0.00000 0.00145 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 -0.00624 -0.00576 0.00001 0.00000 0.00026 34 2S -0.01020 -0.00983 -0.00024 0.00000 0.00021 35 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PY 0.00000 -0.00020 0.00001 0.00000 0.00001 37 3PZ -0.00010 0.00053 0.00002 0.00000 0.00001 38 4 H 1S -0.00156 -0.00576 0.00001 0.00020 0.00007 39 2S -0.00255 -0.00983 -0.00024 0.00015 0.00005 40 3PX -0.00002 -0.00015 0.00000 0.00000 0.00000 41 3PY -0.00004 -0.00005 0.00000 0.00000 0.00000 42 3PZ -0.00003 0.00053 0.00002 0.00001 0.00000 43 5 H 1S -0.00156 -0.00576 0.00001 0.00020 0.00007 44 2S -0.00255 -0.00983 -0.00024 0.00015 0.00005 45 3PX -0.00002 -0.00015 0.00000 0.00000 0.00000 46 3PY -0.00004 -0.00005 0.00000 0.00000 0.00000 47 3PZ -0.00003 0.00053 0.00002 0.00001 0.00000 31 32 33 34 35 31 8D+2 0.00001 32 8D-2 0.00000 0.00001 33 3 H 1S 0.00001 0.00000 0.37591 34 2S 0.00001 0.00000 0.07835 0.04206 35 3PX 0.00000 0.00000 0.00000 0.00000 0.00035 36 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 4 H 1S 0.00000 0.00000 -0.00222 -0.00668 0.00032 39 2S 0.00000 0.00001 -0.00668 -0.00579 0.00022 40 3PX 0.00000 0.00000 -0.00002 -0.00014 0.00001 41 3PY 0.00000 0.00000 0.00062 0.00029 0.00002 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5 H 1S 0.00000 0.00000 -0.00222 -0.00668 0.00032 44 2S 0.00000 0.00001 -0.00668 -0.00579 0.00022 45 3PX 0.00000 0.00000 -0.00002 -0.00014 0.00001 46 3PY 0.00000 0.00000 0.00062 0.00029 0.00002 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3PY 0.00241 37 3PZ 0.00000 0.00035 38 4 H 1S 0.00028 0.00000 0.37591 39 2S -0.00007 0.00000 0.07835 0.04206 40 3PX 0.00004 0.00000 0.00000 0.00000 0.00190 41 3PY 0.00008 0.00000 0.00000 0.00000 0.00000 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5 H 1S 0.00028 0.00000 -0.00222 -0.00668 0.00060 44 2S -0.00007 0.00000 -0.00668 -0.00579 0.00014 45 3PX 0.00004 0.00000 0.00060 0.00014 0.00014 46 3PY 0.00008 0.00000 0.00000 0.00000 0.00000 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PY 0.00087 42 3PZ 0.00000 0.00035 43 5 H 1S 0.00000 0.00000 0.37591 44 2S 0.00000 0.00000 0.07835 0.04206 45 3PX 0.00000 0.00000 0.00000 0.00000 0.00190 46 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 46 3PY 0.00087 47 3PZ 0.00000 0.00035 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99859 0.99930 0.99930 0.00000 2 2S 0.66124 0.33062 0.33062 0.00000 3 3S 0.47835 0.23917 0.23917 0.00000 4 4PX 0.72505 0.36253 0.36253 0.00000 5 4PY 0.72505 0.36253 0.36253 0.00000 6 4PZ 0.50808 0.25404 0.25404 0.00000 7 5PX 0.33319 0.16660 0.16660 0.00000 8 5PY 0.33319 0.16660 0.16660 0.00000 9 5PZ 0.22641 0.11320 0.11320 0.00000 10 6D 0 0.02441 0.01220 0.01220 0.00000 11 6D+1 0.01278 0.00639 0.00639 0.00000 12 6D-1 0.01278 0.00639 0.00639 0.00000 13 6D+2 0.00998 0.00499 0.00499 0.00000 14 6D-2 0.00998 0.00499 0.00499 0.00000 15 2 Cl 1S 2.00010 1.00005 1.00005 0.00000 16 2S 2.00622 1.00311 1.00311 0.00000 17 3S 0.92835 0.46417 0.46417 0.00000 18 4S 1.00377 0.50189 0.50189 0.00000 19 5PX 2.00027 1.00014 1.00014 0.00000 20 5PY 2.00027 1.00014 1.00014 0.00000 21 5PZ 1.99938 0.99969 0.99969 0.00000 22 6PX 1.11597 0.55798 0.55798 0.00000 23 6PY 1.11597 0.55798 0.55798 0.00000 24 6PZ 0.79727 0.39864 0.39864 0.00000 25 7PX 0.86446 0.43223 0.43223 0.00000 26 7PY 0.86446 0.43223 0.43223 0.00000 27 7PZ 0.46631 0.23316 0.23316 0.00000 28 8D 0 0.02602 0.01301 0.01301 0.00000 29 8D+1 0.00520 0.00260 0.00260 0.00000 30 8D-1 0.00520 0.00260 0.00260 0.00000 31 8D+2 0.00003 0.00002 0.00002 0.00000 32 8D-2 0.00003 0.00002 0.00002 0.00000 33 3 H 1S 0.74737 0.37369 0.37369 0.00000 34 2S 0.13530 0.06765 0.06765 0.00000 35 3PX 0.00537 0.00269 0.00269 0.00000 36 3PY 0.02108 0.01054 0.01054 0.00000 37 3PZ 0.00476 0.00238 0.00238 0.00000 38 4 H 1S 0.74737 0.37369 0.37369 0.00000 39 2S 0.13530 0.06765 0.06765 0.00000 40 3PX 0.01715 0.00858 0.00858 0.00000 41 3PY 0.00930 0.00465 0.00465 0.00000 42 3PZ 0.00476 0.00238 0.00238 0.00000 43 5 H 1S 0.74737 0.37369 0.37369 0.00000 44 2S 0.13530 0.06765 0.06765 0.00000 45 3PX 0.01715 0.00858 0.00858 0.00000 46 3PY 0.00930 0.00465 0.00465 0.00000 47 3PZ 0.00476 0.00238 0.00238 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.573452 0.244774 0.413614 0.413614 0.413614 2 Cl 0.244774 17.068611 -0.038032 -0.038032 -0.038032 3 H 0.413614 -0.038032 0.577779 -0.019740 -0.019740 4 H 0.413614 -0.038032 -0.019740 0.577779 -0.019740 5 H 0.413614 -0.038032 -0.019740 -0.019740 0.577779 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 -0.059067 0.000000 2 Cl -0.199289 0.000000 3 H 0.086119 0.000000 4 H 0.086119 0.000000 5 H 0.086119 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 0.199289 0.000000 2 Cl -0.199289 0.000000 Electronic spatial extent (au): = 132.1189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.2268 Tot= 2.2268 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8466 YY= -19.8466 ZZ= -18.0676 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5930 YY= -0.5930 ZZ= 1.1860 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7727 ZZZ= 1.4339 XYY= 0.0000 XXY= -0.7727 XXZ= -0.9259 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9259 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.2315 YYYY= -27.2315 ZZZZ= -115.8664 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.1984 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.0772 XXZZ= -23.8839 YYZZ= -23.8839 XXYZ= 1.1984 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.099276396429D+01 E-N=-1.288592552159D+03 KE= 4.990844462170D+02 Symmetry A' KE= 4.513230216053D+02 Symmetry A" KE= 4.776142461174D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -104.816526 137.133333 2 (A1)--O -11.299483 16.030336 3 (A1)--O -10.543047 21.786531 4 (A1)--O -8.010613 20.627077 5 (E)--O -8.007224 20.649064 6 (E)--O -8.007224 20.649064 7 (A1)--O -1.122214 2.408382 8 (A1)--O -0.915037 1.858517 9 (E)--O -0.615896 1.050512 10 (E)--O -0.615896 1.050512 11 (A1)--O -0.538672 1.936623 12 (E)--O -0.432338 2.181137 13 (E)--O -0.432338 2.181137 14 (A1)--V 0.167193 1.016417 15 (A1)--V 0.222359 1.415459 16 (E)--V 0.242894 0.584374 17 (E)--V 0.242894 0.584374 18 (E)--V 0.583365 1.288969 19 (E)--V 0.583365 1.288969 20 (A1)--V 0.594160 1.540269 21 (A1)--V 0.725469 3.070975 22 (E)--V 0.783927 3.060792 23 (E)--V 0.783927 3.060792 24 (E)--V 0.847288 2.104942 25 (E)--V 0.847288 2.104942 26 (A1)--V 0.856304 2.557705 27 (E)--V 0.934018 1.892215 28 (E)--V 0.934018 1.892215 29 (A1)--V 0.978063 2.927372 30 (E)--V 1.007517 2.083741 31 (E)--V 1.007517 2.083741 32 (A1)--V 1.242050 2.504960 33 (E)--V 1.344296 2.072845 34 (E)--V 1.344296 2.072845 35 (A1)--V 1.494072 3.016917 36 (A2)--V 1.640714 2.030918 37 (E)--V 1.847515 2.382467 38 (E)--V 1.847515 2.382467 39 (A1)--V 1.939975 3.000643 40 (E)--V 1.997031 2.615928 41 (E)--V 1.997031 2.615928 42 (A1)--V 2.163495 2.720927 43 (E)--V 2.405764 2.925640 44 (E)--V 2.405764 2.925640 45 (A1)--V 2.729610 4.140749 46 (E)--V 2.753254 4.439118 47 (E)--V 2.753254 4.439118 Total kinetic energy from orbitals= 4.990844462170D+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 Mon Mar 25 23:47:59 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H3Cl1\LOOS\25-Mar-2019 \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\Cl,1,1.79885648\H ,1,1.08881113,2,108.3077969\H,1,1.08881113,2,108.3077969,3,120.,0\H,1, 1.08881113,2,108.3077969,3,240.,0\\Version=ES64L-G09RevD.01\State=1-A1 \HF=-499.1177962\MP2=-499.4029151\MP3=-499.4298069\PUHF=-499.1177962\P MP2-0=-499.4029151\MP4SDQ=-499.4326352\CCSD=-499.4329161\CCSD(T)=-499. 4400543\RMSD=4.628e-09\PG=C03V [C3(C1Cl1),3SGV(H1)]\\@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 0 minutes 14.4 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 25 23:47:59 2019.