Entering Gaussian System, Link 0=g09 Input=NaCl.inp Output=NaCl.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-110764.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 110765. 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 4-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) 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=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Thu Apr 4 19:17:30 2019, MaxMem= 13421772800 cpu: 1.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Na Cl 1 NaCl Variables: NaCl 2.36076 NAtoms= 2 NQM= 2 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 IAtWgt= 23 35 AtmWgt= 22.9897697 34.9688527 NucSpn= 3 3 AtZEff= 0.0000000 0.0000000 NQMom= 10.4000000 -8.1650000 NMagM= 2.2175200 0.8218740 AtZNuc= 11.0000000 17.0000000 Leave Link 101 at Thu Apr 4 19:17:30 2019, MaxMem= 13421772800 cpu: 1.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.360764 --------------------------------------------------------------------- Stoichiometry ClNa Framework group C*V[C*(NaCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 -1.433321 2 17 0 0.000000 0.000000 0.927443 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.5375350 6.5375350 Leave Link 202 at Thu Apr 4 19:17:30 2019, MaxMem= 13421772800 cpu: 0.3 (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: 20 primitive shells out of 106 were deleted. AO basis set (Overlap normalization): Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 -2.708584379981 0.3170000000D+05 0.4576968739D-03 0.4755000000D+04 0.3541553722D-02 0.1082000000D+04 0.1821428338D-01 0.3064000000D+03 0.7147404359D-01 0.9953000000D+02 0.2117356273D+00 0.3542000000D+02 0.4147602122D+00 0.1330000000D+02 0.3709987233D+00 0.4392000000D+01 0.6338688302D-01 0.5889000000D+00 0.6939680803D-02 Atom Na1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 -2.708584379981 0.1082000000D+04 -0.4526150790D-04 0.3064000000D+03 -0.5966383369D-03 0.9953000000D+02 -0.5970014817D-02 0.3542000000D+02 -0.3483655995D-01 0.1330000000D+02 -0.9981709905D-01 0.4392000000D+01 0.9835167592D-01 0.1676000000D+01 0.5860734427D+00 0.5889000000D+00 0.4323455809D+00 Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 -2.708584379981 0.1082000000D+04 0.1131296858D-04 0.3064000000D+03 -0.4558907345D-04 0.3542000000D+02 -0.1922093388D-02 0.1330000000D+02 -0.1365091354D-02 0.4392000000D+01 -0.4329042791D-02 0.1676000000D+01 0.1538630902D-01 0.5889000000D+00 -0.1890802127D+00 0.5640000000D-01 0.1064412228D+01 Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.708584379981 0.2307000000D-01 0.1000000000D+01 Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -2.708584379981 0.7245400000D-02 0.1000000000D+01 Atom Na1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 -2.708584379981 0.1381000000D+03 0.5803313987D-02 0.3224000000D+02 0.4162329754D-01 0.9985000000D+01 0.1630754189D+00 0.3484000000D+01 0.3598154996D+00 0.1231000000D+01 0.4506550210D+00 0.4177000000D+00 0.2276666773D+00 Atom Na1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 -2.708584379981 0.3224000000D+02 0.2244409400D-03 0.9985000000D+01 -0.1037541740D-02 0.3484000000D+01 0.1672012306D-02 0.1231000000D+01 -0.1614034108D-01 0.4177000000D+00 0.1370817258D-01 0.6513000000D-01 0.9966411495D+00 Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 -2.708584379981 0.2053000000D-01 0.1000000000D+01 Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 -2.708584379981 0.6157530000D-02 0.1000000000D+01 Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 -2.708584379981 0.9730000000D-01 0.1000000000D+01 Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 -2.708584379981 0.4674443000D-01 0.1000000000D+01 Atom Cl2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 1.752613422340 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 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 1.752613422340 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 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 1.752613422340 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 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 1.752613422340 0.1938000000D+00 0.1000000000D+01 Atom Cl2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 1.752613422340 0.6080000000D-01 0.1000000000D+01 Atom Cl2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 1.752613422340 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 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 1.752613422340 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 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 1.752613422340 0.1620000000D+00 0.1000000000D+01 Atom Cl2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 1.752613422340 0.4660000000D-01 0.1000000000D+01 Atom Cl2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 1.752613422340 0.6000000000D+00 0.1000000000D+01 Atom Cl2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 1.752613422340 0.1960000000D+00 0.1000000000D+01 There are 30 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 54 basis functions, 162 primitive gaussians, 58 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 41.9169936609 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= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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 Thu Apr 4 19:17:30 2019, MaxMem= 13421772800 cpu: 1.1 (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. NBasis= 54 RedAO= T EigKep= 7.67D-03 NBF= 26 4 12 12 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 26 4 12 12 Leave Link 302 at Thu Apr 4 19:17:30 2019, MaxMem= 13421772800 cpu: 3.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 19:17:31 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 6.16D-03 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= -620.796190158976 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Thu Apr 4 19:17:31 2019, MaxMem= 13421772800 cpu: 3.7 (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=2011393. IVT= 30540 IEndB= 30540 NGot= 13421772800 MDV= 13421147923 LenX= 13421147923 LenY= 13421144118 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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -621.402705521438 DIIS: error= 2.56D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -621.402705521438 IErMin= 1 ErrMin= 2.56D-02 ErrMax= 2.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-02 BMatP= 5.99D-02 IDIUse=3 WtCom= 7.44D-01 WtEn= 2.56D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.294 Goal= None Shift= 0.000 GapD= 0.294 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.99D-03 MaxDP=8.22D-02 OVMax= 6.14D-02 Cycle 2 Pass 1 IDiag 1: E= -621.421393191312 Delta-E= -0.018687669874 Rises=F Damp=T DIIS: error= 1.44D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -621.421393191312 IErMin= 2 ErrMin= 1.44D-02 ErrMax= 1.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-02 BMatP= 5.99D-02 IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01 Coeff-Com: -0.863D+00 0.186D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.739D+00 0.174D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=1.87D-03 MaxDP=3.09D-02 DE=-1.87D-02 OVMax= 1.72D-02 Cycle 3 Pass 1 IDiag 1: E= -621.438282277966 Delta-E= -0.016889086654 Rises=F Damp=F DIIS: error= 1.49D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -621.438282277966 IErMin= 3 ErrMin= 1.49D-03 ErrMax= 1.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.47D-02 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02 Coeff-Com: -0.164D+00 0.313D+00 0.852D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.162D+00 0.308D+00 0.854D+00 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=2.12D-04 MaxDP=4.25D-03 DE=-1.69D-02 OVMax= 2.74D-03 Cycle 4 Pass 1 IDiag 1: E= -621.438401785111 Delta-E= -0.000119507145 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -621.438401785111 IErMin= 4 ErrMin= 1.48D-04 ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-07 BMatP= 1.10D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: 0.326D-01-0.631D-01-0.183D+00 0.121D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.326D-01-0.630D-01-0.182D+00 0.121D+01 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=3.32D-05 MaxDP=4.66D-04 DE=-1.20D-04 OVMax= 7.64D-04 Cycle 5 Pass 1 IDiag 1: E= -621.438403381996 Delta-E= -0.000001596885 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -621.438403381996 IErMin= 5 ErrMin= 2.26D-05 ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-08 BMatP= 5.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-02-0.303D-02-0.761D-02-0.162D+00 0.117D+01 Coeff: 0.166D-02-0.303D-02-0.761D-02-0.162D+00 0.117D+01 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=8.49D-06 MaxDP=1.41D-04 DE=-1.60D-06 OVMax= 2.38D-04 Cycle 6 Pass 1 IDiag 1: E= -621.438403491318 Delta-E= -0.000000109322 Rises=F Damp=F DIIS: error= 9.21D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -621.438403491318 IErMin= 6 ErrMin= 9.21D-06 ErrMax= 9.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 2.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-02 0.290D-02 0.925D-02-0.679D-01 0.115D-01 0.105D+01 Coeff: -0.149D-02 0.290D-02 0.925D-02-0.679D-01 0.115D-01 0.105D+01 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=3.27D-05 DE=-1.09D-07 OVMax= 5.44D-05 Cycle 7 Pass 1 IDiag 1: E= -621.438403497021 Delta-E= -0.000000005703 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -621.438403497021 IErMin= 7 ErrMin= 1.18D-06 ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-11 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.389D-03-0.757D-03-0.206D-02 0.240D-01-0.636D-01-0.212D+00 Coeff-Com: 0.125D+01 Coeff: 0.389D-03-0.757D-03-0.206D-02 0.240D-01-0.636D-01-0.212D+00 Coeff: 0.125D+01 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=5.25D-07 MaxDP=6.57D-06 DE=-5.70D-09 OVMax= 1.21D-05 Cycle 8 Pass 1 IDiag 1: E= -621.438403497287 Delta-E= -0.000000000266 Rises=F Damp=F DIIS: error= 2.25D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -621.438403497287 IErMin= 8 ErrMin= 2.25D-07 ErrMax= 2.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 8.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-04 0.622D-04 0.195D-03-0.299D-02 0.115D-01 0.187D-01 Coeff-Com: -0.240D+00 0.121D+01 Coeff: -0.315D-04 0.622D-04 0.195D-03-0.299D-02 0.115D-01 0.187D-01 Coeff: -0.240D+00 0.121D+01 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=5.17D-08 MaxDP=6.73D-07 DE=-2.66D-10 OVMax= 9.62D-07 Cycle 9 Pass 1 IDiag 1: E= -621.438403497290 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.39D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -621.438403497290 IErMin= 9 ErrMin= 3.39D-08 ErrMax= 3.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-14 BMatP= 1.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.617D-05-0.123D-04-0.444D-04 0.777D-03-0.328D-02-0.455D-02 Coeff-Com: 0.752D-01-0.497D+00 0.143D+01 Coeff: 0.617D-05-0.123D-04-0.444D-04 0.777D-03-0.328D-02-0.455D-02 Coeff: 0.752D-01-0.497D+00 0.143D+01 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=1.17D-07 DE=-2.73D-12 OVMax= 2.66D-07 Cycle 10 Pass 1 IDiag 1: E= -621.438403497291 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.49D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -621.438403497291 IErMin=10 ErrMin= 3.49D-09 ErrMax= 3.49D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-16 BMatP= 3.53D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-05 0.287D-05 0.944D-05-0.160D-03 0.710D-03 0.749D-03 Coeff-Com: -0.161D-01 0.114D+00-0.412D+00 0.131D+01 Coeff: -0.144D-05 0.287D-05 0.944D-05-0.160D-03 0.710D-03 0.749D-03 Coeff: -0.161D-01 0.114D+00-0.412D+00 0.131D+01 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=1.41D-09 MaxDP=1.35D-08 DE=-7.96D-13 OVMax= 3.28D-08 SCF Done: E(ROHF) = -621.438403497 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 6.214609613531D+02 PE=-1.570560588364D+03 EE= 2.857442298524D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Apr 4 19:17:31 2019, MaxMem= 13421772800 cpu: 9.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 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= 6.16D-03 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 3.82D-04 Largest core mixing into a valence orbital is 3.61D-04 Largest valence mixing into a core orbital is 3.82D-04 Largest core mixing into a valence orbital is 3.61D-04 Range of M.O.s used for correlation: 11 54 NBasis= 54 NAE= 14 NBE= 14 NFC= 10 NFV= 0 NROrb= 44 NOA= 4 NOB= 4 NVA= 40 NVB= 40 Singles contribution to E2= -0.3404084612D-16 Leave Link 801 at Thu Apr 4 19:17:31 2019, MaxMem= 13421772800 cpu: 4.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 13421528906 LASXX= 40508 LTotXX= 40508 LenRXX= 40508 LTotAB= 44490 MaxLAS= 301136 LenRXY= 301136 NonZer= 315920 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1259148 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 4. (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= 2 MOrb= 4 LenV= 13421528906 LASXX= 40508 LTotXX= 40508 LenRXX= 301136 LTotAB= 36752 MaxLAS= 301136 LenRXY= 36752 NonZer= 315920 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1255392 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 4. (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 = 0.9358060125D-02 E2= -0.2140559453D-01 alpha-beta T2 = 0.4804726333D-01 E2= -0.1149979703D+00 beta-beta T2 = 0.9358060125D-02 E2= -0.2140559453D-01 ANorm= 0.1032842381D+01 E2 = -0.1578091593D+00 EUMP2 = -0.62159621265660D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.62143840350D+03 E(PMP2)= -0.62159621266D+03 Leave Link 804 at Thu Apr 4 19:17:32 2019, MaxMem= 13421772800 cpu: 10.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 10 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=1929589. 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= 1485 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= 44 NAB= 16 NAA= 6 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. MP4(R+Q)= 0.16087604D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 3.2137404D-02 conv= 1.00D-05. RLE energy= -0.1544112916 E3= -0.12614966D-01 EROMP3= -0.62160882762D+03 E4(SDQ)= 0.73991836D-03 ROMP4(SDQ)= -0.62160808770D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.15433652 E(Corr)= -621.59274002 NORM(A)= 0.10312541D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.3378789D-01 conv= 1.00D-05. RLE energy= -0.1608291706 DE(Corr)= -0.16681933 E(CORR)= -621.60522282 Delta=-1.25D-02 NORM(A)= 0.10338265D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 8.1397447D-02 conv= 1.00D-05. RLE energy= -0.1621978932 DE(Corr)= -0.16786100 E(CORR)= -621.60626450 Delta=-1.04D-03 NORM(A)= 0.10346135D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 6.7779454D-02 conv= 1.00D-05. RLE energy= -0.1693895136 DE(Corr)= -0.16816285 E(CORR)= -621.60656635 Delta=-3.02D-04 NORM(A)= 0.10384566D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.0558257D-03 conv= 1.00D-05. RLE energy= -0.1694384374 DE(Corr)= -0.16951154 E(CORR)= -621.60791503 Delta=-1.35D-03 NORM(A)= 0.10385544D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.0365987D-03 conv= 1.00D-05. RLE energy= -0.1695400723 DE(Corr)= -0.16951930 E(CORR)= -621.60792280 Delta=-7.76D-06 NORM(A)= 0.10386406D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 6.7300925D-04 conv= 1.00D-05. RLE energy= -0.1695390062 DE(Corr)= -0.16953876 E(CORR)= -621.60794226 Delta=-1.95D-05 NORM(A)= 0.10386495D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.7598833D-04 conv= 1.00D-05. RLE energy= -0.1695397248 DE(Corr)= -0.16953978 E(CORR)= -621.60794328 Delta=-1.02D-06 NORM(A)= 0.10386510D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.2582434D-04 conv= 1.00D-05. RLE energy= -0.1695398144 DE(Corr)= -0.16953978 E(CORR)= -621.60794328 Delta=-1.79D-09 NORM(A)= 0.10386509D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 4.1422993D-05 conv= 1.00D-05. RLE energy= -0.1695396474 DE(Corr)= -0.16953969 E(CORR)= -621.60794319 Delta= 8.74D-08 NORM(A)= 0.10386508D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.5665687D-05 conv= 1.00D-05. RLE energy= -0.1695397662 DE(Corr)= -0.16953977 E(CORR)= -621.60794327 Delta=-7.95D-08 NORM(A)= 0.10386508D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 7.4116735D-06 conv= 1.00D-05. RLE energy= -0.1695397838 DE(Corr)= -0.16953977 E(CORR)= -621.60794327 Delta= 5.21D-09 NORM(A)= 0.10386508D+01 CI/CC converged in 12 iterations to DelEn= 5.21D-09 Conv= 1.00D-07 ErrA1= 7.41D-06 Conv= 1.00D-05 Largest amplitude= 2.93D-02 Time for triples= 1443.34 seconds. T4(CCSD)= -0.40464690D-02 T5(CCSD)= 0.91208941D-04 CCSD(T)= -0.62161189853D+03 Discarding MO integrals. Leave Link 913 at Thu Apr 4 19:18:43 2019, MaxMem= 13421772800 cpu: 1644.5 (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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -104.70467 -40.50126 -10.42981 -7.89624 -7.89541 Alpha occ. eigenvalues -- -7.89541 -2.82447 -1.54673 -1.54661 -1.54661 Alpha occ. eigenvalues -- -0.94258 -0.37060 -0.35260 -0.35260 Alpha virt. eigenvalues -- -0.02059 0.01116 0.01116 0.01362 0.02666 Alpha virt. eigenvalues -- 0.04121 0.04121 0.06737 0.12263 0.12263 Alpha virt. eigenvalues -- 0.12593 0.13525 0.13815 0.13815 0.17667 Alpha virt. eigenvalues -- 0.17667 0.21819 0.21819 0.22532 0.26161 Alpha virt. eigenvalues -- 0.36889 0.36889 0.39509 0.39509 0.40435 Alpha virt. eigenvalues -- 0.53763 0.57655 0.57655 0.66308 0.66308 Alpha virt. eigenvalues -- 0.69695 1.06331 1.06331 1.22616 1.40631 Alpha virt. eigenvalues -- 1.51492 1.51492 1.58388 1.58388 1.61323 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -104.70467 -40.50126 -10.42981 -7.89624 -7.89541 1 1 Na 1S 0.00000 1.00257 0.00001 -0.00001 0.00000 2 2S -0.00001 -0.01067 -0.00012 0.00029 0.00000 3 3S 0.00001 -0.00096 0.00040 0.00205 0.00000 4 4S -0.00019 0.00024 -0.00351 0.00058 0.00000 5 5S 0.00003 -0.00006 0.00049 -0.00008 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 -0.00001 8 6PZ 0.00001 -0.00008 0.00016 0.00010 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 -0.00010 11 7PZ 0.00003 -0.00044 0.00077 0.00206 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00032 14 8PZ -0.00014 -0.00003 -0.00266 0.00021 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00005 17 9PZ 0.00003 0.00002 0.00063 -0.00002 0.00000 18 10D 0 0.00010 -0.00018 0.00179 0.00053 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00031 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00008 -0.00003 -0.00139 0.00041 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00028 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 Cl 1S 1.00143 0.00000 -0.27911 -0.00043 0.00000 29 2S -0.00493 -0.00001 1.03749 0.00161 0.00000 30 3S 0.00095 -0.00001 0.03832 -0.00022 0.00000 31 4S -0.00090 0.00007 -0.01911 0.00007 0.00000 32 5S 0.00049 0.00063 0.00939 -0.00322 0.00000 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 6PY 0.00000 0.00000 0.00000 0.00000 0.99959 35 6PZ -0.00001 0.00000 -0.00140 0.99954 0.00000 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00077 38 7PZ 0.00000 0.00001 -0.00038 0.00084 0.00000 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00176 41 8PZ 0.00005 -0.00017 0.00115 0.00244 0.00000 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00075 44 9PZ -0.00006 -0.00024 -0.00111 0.00038 0.00000 45 10D 0 0.00000 0.00002 0.00001 -0.00009 0.00000 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00007 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 -0.00002 -0.00005 -0.00023 0.00000 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00007 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -7.89541 -2.82447 -1.54673 -1.54661 -1.54661 1 1 Na 1S 0.00000 -0.24518 -0.00388 0.00000 0.00000 2 2S 0.00000 1.03118 0.01796 0.00000 0.00000 3 3S 0.00000 0.01730 0.00522 0.00000 0.00000 4 4S 0.00000 -0.00792 0.00980 0.00000 0.00000 5 5S 0.00000 0.00203 -0.00237 0.00000 0.00000 6 6PX -0.00001 0.00000 0.00000 0.99889 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.99889 8 6PZ 0.00000 -0.01573 0.99801 0.00000 0.00000 9 7PX -0.00010 0.00000 0.00000 0.00753 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00753 11 7PZ 0.00000 0.00165 0.01700 0.00000 0.00000 12 8PX 0.00032 0.00000 0.00000 -0.00148 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 -0.00148 14 8PZ 0.00000 0.00118 -0.00019 0.00000 0.00000 15 9PX -0.00005 0.00000 0.00000 0.00059 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00059 17 9PZ 0.00000 -0.00051 -0.00014 0.00000 0.00000 18 10D 0 0.00000 0.00039 -0.00291 0.00000 0.00000 19 10D+1 -0.00031 0.00000 0.00000 -0.00505 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00505 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00069 0.00436 0.00000 0.00000 24 11D+1 0.00028 0.00000 0.00000 0.00393 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00393 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 Cl 1S 0.00000 0.00014 0.00190 0.00000 0.00000 29 2S 0.00000 -0.00070 -0.00724 0.00000 0.00000 30 3S 0.00000 0.00044 0.01040 0.00000 0.00000 31 4S 0.00000 0.00124 0.01580 0.00000 0.00000 32 5S 0.00000 -0.00505 -0.02219 0.00000 0.00000 33 6PX 0.99959 0.00000 0.00000 -0.00068 0.00000 34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00068 35 6PZ 0.00000 0.00065 0.00473 0.00000 0.00000 36 7PX 0.00077 0.00000 0.00000 0.00143 0.00000 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00143 38 7PZ 0.00000 -0.00145 -0.01176 0.00000 0.00000 39 8PX 0.00176 0.00000 0.00000 0.00181 0.00000 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00181 41 8PZ 0.00000 0.00031 0.00037 0.00000 0.00000 42 9PX -0.00075 0.00000 0.00000 -0.00227 0.00000 43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00227 44 9PZ 0.00000 0.00209 0.00764 0.00000 0.00000 45 10D 0 0.00000 0.00090 0.00394 0.00000 0.00000 46 10D+1 -0.00007 0.00000 0.00000 -0.00097 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00097 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00003 -0.00445 0.00000 0.00000 51 11D+1 -0.00007 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0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 8PZ 0.48894 42 9PX 0.00000 0.01132 43 9PY 0.00000 0.00000 0.01132 44 9PZ 0.02659 0.00000 0.00000 0.00374 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00024 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00043 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 10D+1 0.00011 47 10D-1 0.00000 0.00011 48 10D+2 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00280 51 11D+1 0.00020 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00020 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 51 11D+1 0.00103 52 11D-1 0.00000 0.00103 53 11D+2 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Na 1S 1.99998 0.99999 0.99999 0.00000 2 2S 1.99925 0.99962 0.99962 0.00000 3 3S 0.07706 0.03853 0.03853 0.00000 4 4S -0.01457 -0.00729 -0.00729 0.00000 5 5S 0.00106 0.00053 0.00053 0.00000 6 6PX 1.99790 0.99895 0.99895 0.00000 7 6PY 1.99790 0.99895 0.99895 0.00000 8 6PZ 1.99977 0.99988 0.99988 0.00000 9 7PX 0.02595 0.01297 0.01297 0.00000 10 7PY 0.02595 0.01297 0.01297 0.00000 11 7PZ 0.02039 0.01019 0.01019 0.00000 12 8PX -0.00451 -0.00226 -0.00226 0.00000 13 8PY -0.00451 -0.00226 -0.00226 0.00000 14 8PZ 0.00068 0.00034 0.00034 0.00000 15 9PX 0.00040 0.00020 0.00020 0.00000 16 9PY 0.00040 0.00020 0.00020 0.00000 17 9PZ -0.00024 -0.00012 -0.00012 0.00000 18 10D 0 0.00267 0.00133 0.00133 0.00000 19 10D+1 0.02079 0.01039 0.01039 0.00000 20 10D-1 0.02079 0.01039 0.01039 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00048 0.00024 0.00024 0.00000 24 11D+1 -0.00342 -0.00171 -0.00171 0.00000 25 11D-1 -0.00342 -0.00171 -0.00171 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 2 Cl 1S 2.00011 1.00006 1.00006 0.00000 29 2S 2.00743 1.00371 1.00371 0.00000 30 3S 0.90446 0.45223 0.45223 0.00000 31 4S 1.02468 0.51234 0.51234 0.00000 32 5S 0.06294 0.03147 0.03147 0.00000 33 6PX 2.00013 1.00006 1.00006 0.00000 34 6PY 2.00013 1.00006 1.00006 0.00000 35 6PZ 2.00009 1.00005 1.00005 0.00000 36 7PX 1.01069 0.50534 0.50534 0.00000 37 7PY 1.01069 0.50534 0.50534 0.00000 38 7PZ 0.99134 0.49567 0.49567 0.00000 39 8PX 0.87142 0.43571 0.43571 0.00000 40 8PY 0.87142 0.43571 0.43571 0.00000 41 8PZ 0.87920 0.43960 0.43960 0.00000 42 9PX 0.07819 0.03909 0.03909 0.00000 43 9PY 0.07819 0.03909 0.03909 0.00000 44 9PZ 0.04179 0.02090 0.02090 0.00000 45 10D 0 0.00089 0.00045 0.00045 0.00000 46 10D+1 0.00040 0.00020 0.00020 0.00000 47 10D-1 0.00040 0.00020 0.00020 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00054 0.00027 0.00027 0.00000 51 11D+1 0.00207 0.00104 0.00104 0.00000 52 11D-1 0.00207 0.00104 0.00104 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Na 10.070519 0.090213 2 Cl 0.090213 17.749054 Atomic-Atomic Spin Densities. 1 2 1 Na 0.000000 0.000000 2 Cl 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 Na 0.839268 0.000000 2 Cl -0.839268 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Na 0.839268 0.000000 2 Cl -0.839268 0.000000 Electronic spatial extent (au): = 169.7009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -9.3638 Tot= 9.3638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4073 YY= -19.4073 ZZ= -10.6585 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9163 YY= -2.9163 ZZ= 5.8325 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -42.9809 XYY= 0.0000 XXY= 0.0000 XXZ= -9.5597 XZZ= 0.0000 YZZ= 0.0000 YYZ= -9.5597 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.4194 YYYY= -25.4194 ZZZZ= -113.0584 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.4731 XXZZ= -26.5165 YYZZ= -26.5165 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.191699366092D+01 E-N=-1.570560588350D+03 KE= 6.214609613531D+02 Symmetry A1 KE= 5.072182298174D+02 Symmetry A2 KE=-7.179707645740D-52 Symmetry B1 KE= 5.712136576785D+01 Symmetry B2 KE= 5.712136576785D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -104.704667 137.134040 2 O -40.501263 56.271295 3 O -10.429807 21.780644 4 O -7.896241 20.642928 5 O -7.895405 20.644830 6 O -7.895405 20.644830 7 O -2.824471 6.843537 8 O -1.546726 5.883051 9 O -1.546609 5.891381 10 O -1.546609 5.891381 11 O -0.942577 2.960152 12 O -0.370598 2.093467 13 O -0.352603 2.024472 14 O -0.352603 2.024472 15 V -0.020589 0.126914 16 V 0.011160 0.023951 17 V 0.011160 0.023951 18 V 0.013617 0.085638 19 V 0.026655 0.031163 20 V 0.041210 0.099032 21 V 0.041210 0.099032 22 V 0.067372 0.165973 23 V 0.122633 0.147061 24 V 0.122633 0.147061 25 V 0.125934 0.329266 26 V 0.135246 0.235151 27 V 0.138150 0.220071 28 V 0.138150 0.220071 29 V 0.176667 0.458480 30 V 0.176667 0.458480 31 V 0.218194 0.281678 32 V 0.218194 0.281678 33 V 0.225319 0.325872 34 V 0.261611 0.634445 35 V 0.368885 0.464712 36 V 0.368885 0.464712 37 V 0.395087 0.601011 38 V 0.395087 0.601011 39 V 0.404352 0.695723 40 V 0.537630 0.948631 41 V 0.576546 0.760942 42 V 0.576546 0.760942 43 V 0.663084 0.901006 44 V 0.663084 0.901006 45 V 0.696947 1.224894 46 V 1.063306 3.579612 47 V 1.063306 3.579612 48 V 1.226163 3.790536 49 V 1.406315 4.271565 50 V 1.514923 2.451918 51 V 1.514923 2.451918 52 V 1.583880 2.514406 53 V 1.583880 2.514406 54 V 1.613229 2.881935 Total kinetic energy from orbitals= 6.214609613531D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Na(23) 0.00000 0.00000 0.00000 0.00000 2 Cl(35) 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 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 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 Na(23) 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 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 19:18:43 2019, MaxMem= 13421772800 cpu: 4.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Cl1Na1\LOOS\04-Apr-20 19\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Na\Cl,1,2.360 7642\\Version=ES64L-G09RevD.01\State=1-SG\HF=-621.4384035\MP2=-621.596 2127\MP3=-621.6088276\PUHF=-621.4384035\PMP2-0=-621.5962127\MP4SDQ=-62 1.6080877\CCSD=-621.6079433\CCSD(T)=-621.6118985\RMSD=1.411e-09\PG=C*V [C*(Na1Cl1)]\\@ REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903) Job cpu time: 0 days 0 hours 28 minutes 10.6 seconds. File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 19:18:43 2019.