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/41496/Gau-40000.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40001. 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 26-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 Tue Mar 26 00:03:06 2019, MaxMem= 0 cpu: 0.0 (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 Tue Mar 26 00:03:07 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 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 Tue Mar 26 00:03:07 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: 20 primitive shells out of 100 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 P 6 bf 5 - 7 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 6 P 6 bf 8 - 10 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 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.708584379981 0.2053000000D-01 0.1000000000D+01 Atom Na1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.708584379981 0.9730000000D-01 0.1000000000D+01 Atom Cl2 Shell 9 S 9 bf 19 - 19 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 10 S 8 bf 20 - 20 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 11 S 8 bf 21 - 21 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 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 1.752613422340 0.1938000000D+00 0.1000000000D+01 Atom Cl2 Shell 13 P 6 bf 23 - 25 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 14 P 6 bf 26 - 28 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 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 1.752613422340 0.1620000000D+00 0.1000000000D+01 Atom Cl2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.752613422340 0.6000000000D+00 0.1000000000D+01 There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 36 basis functions, 142 primitive gaussians, 38 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 Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 36 RedAO= T EigKep= 5.47D-02 NBF= 18 2 8 8 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 8 8 Leave Link 302 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.05D-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= -620.791969737309 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) (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 Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.1 (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=1112023. IVT= 23454 IEndB= 23454 NGot= 33554432 MDV= 33406005 LenX= 33406005 LenY= 33404120 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= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -621.398217417462 DIIS: error= 3.32D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -621.398217417462 IErMin= 1 ErrMin= 3.32D-02 ErrMax= 3.32D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-02 BMatP= 5.49D-02 IDIUse=3 WtCom= 6.68D-01 WtEn= 3.32D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.287 Goal= None Shift= 0.000 GapD= 0.287 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.66D-03 MaxDP=8.54D-02 OVMax= 4.49D-02 Cycle 2 Pass 1 IDiag 1: E= -621.416788859231 Delta-E= -0.018571441768 Rises=F Damp=T DIIS: error= 1.87D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -621.416788859231 IErMin= 2 ErrMin= 1.87D-02 ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-02 BMatP= 5.49D-02 IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01 Coeff-Com: -0.853D+00 0.185D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.693D+00 0.169D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=2.08D-03 MaxDP=1.89D-02 DE=-1.86D-02 OVMax= 9.47D-03 Cycle 3 Pass 1 IDiag 1: E= -621.433541660359 Delta-E= -0.016752801129 Rises=F Damp=F DIIS: error= 1.18D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -621.433541660359 IErMin= 3 ErrMin= 1.18D-03 ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-05 BMatP= 1.35D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 Coeff-Com: -0.126D+00 0.235D+00 0.891D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.124D+00 0.232D+00 0.892D+00 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=2.50D-04 MaxDP=3.16D-03 DE=-1.68D-02 OVMax= 1.76D-03 Cycle 4 Pass 1 IDiag 1: E= -621.433616005533 Delta-E= -0.000074345174 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -621.433616005533 IErMin= 4 ErrMin= 1.26D-04 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-07 BMatP= 6.21D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: 0.299D-01-0.564D-01-0.208D+00 0.123D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.298D-01-0.563D-01-0.207D+00 0.123D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=4.74D-05 MaxDP=4.46D-04 DE=-7.43D-05 OVMax= 6.76D-04 Cycle 5 Pass 1 IDiag 1: E= -621.433617465054 Delta-E= -0.000001459521 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -621.433617465054 IErMin= 5 ErrMin= 2.29D-05 ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-08 BMatP= 4.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-02 0.498D-02 0.207D-01-0.293D+00 0.127D+01 Coeff: -0.258D-02 0.498D-02 0.207D-01-0.293D+00 0.127D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=1.44D-04 DE=-1.46D-06 OVMax= 2.18D-04 Cycle 6 Pass 1 IDiag 1: E= -621.433617548282 Delta-E= -0.000000083228 Rises=F Damp=F DIIS: error= 3.18D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -621.433617548282 IErMin= 6 ErrMin= 3.18D-06 ErrMax= 3.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-10 BMatP= 1.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-03 0.778D-03 0.330D-02-0.143D-01-0.611D-01 0.107D+01 Coeff: -0.409D-03 0.778D-03 0.330D-02-0.143D-01-0.611D-01 0.107D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=2.30D-05 DE=-8.32D-08 OVMax= 3.85D-05 Cycle 7 Pass 1 IDiag 1: E= -621.433617550494 Delta-E= -0.000000002212 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -621.433617550494 IErMin= 7 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-11 BMatP= 4.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-03-0.485D-03-0.182D-02 0.204D-01-0.764D-01-0.102D+00 Coeff-Com: 0.116D+01 Coeff: 0.254D-03-0.485D-03-0.182D-02 0.204D-01-0.764D-01-0.102D+00 Coeff: 0.116D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=5.75D-07 MaxDP=5.77D-06 DE=-2.21D-09 OVMax= 1.38D-05 Cycle 8 Pass 1 IDiag 1: E= -621.433617550701 Delta-E= -0.000000000208 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -621.433617550701 IErMin= 8 ErrMin= 2.88D-07 ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-12 BMatP= 3.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.535D-04 0.103D-03 0.404D-03-0.568D-02 0.265D-01-0.113D-01 Coeff-Com: -0.396D+00 0.139D+01 Coeff: -0.535D-04 0.103D-03 0.404D-03-0.568D-02 0.265D-01-0.113D-01 Coeff: -0.396D+00 0.139D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=2.01D-06 DE=-2.08D-10 OVMax= 3.72D-06 Cycle 9 Pass 1 IDiag 1: E= -621.433617550715 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 4.36D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -621.433617550715 IErMin= 9 ErrMin= 4.36D-08 ErrMax= 4.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-14 BMatP= 2.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.417D-05-0.819D-05-0.391D-04 0.825D-03-0.479D-02 0.109D-01 Coeff-Com: 0.688D-01-0.463D+00 0.139D+01 Coeff: 0.417D-05-0.819D-05-0.391D-04 0.825D-03-0.479D-02 0.109D-01 Coeff: 0.688D-01-0.463D+00 0.139D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=4.18D-08 MaxDP=5.42D-07 DE=-1.41D-11 OVMax= 5.52D-07 Cycle 10 Pass 1 IDiag 1: E= -621.433617550717 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.02D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -621.433617550717 IErMin=10 ErrMin= 3.02D-09 ErrMax= 3.02D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-16 BMatP= 9.45D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.952D-06 0.184D-05 0.728D-05-0.144D-03 0.827D-03-0.208D-02 Coeff-Com: -0.113D-01 0.826D-01-0.275D+00 0.120D+01 Coeff: -0.952D-06 0.184D-05 0.728D-05-0.144D-03 0.827D-03-0.208D-02 Coeff: -0.113D-01 0.826D-01-0.275D+00 0.120D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=2.41D-09 MaxDP=2.15D-08 DE=-1.14D-12 OVMax= 1.84D-08 SCF Done: E(ROHF) = -621.433617551 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 6.214484917563D+02 PE=-1.570621048766D+03 EE= 2.858219457983D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 26 00:03:08 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= 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= 2.05D-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 3.64D-04 Largest core mixing into a valence orbital is 3.50D-04 Largest valence mixing into a core orbital is 3.64D-04 Largest core mixing into a valence orbital is 3.50D-04 Range of M.O.s used for correlation: 11 36 NBasis= 36 NAE= 14 NBE= 14 NFC= 10 NFV= 0 NROrb= 26 NOA= 4 NOB= 4 NVA= 22 NVB= 22 Singles contribution to E2= -0.2383498795D-16 Leave Link 801 at Tue Mar 26 00:03:08 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= 2 MOrb= 4 LenV= 33342433 LASXX= 7805 LTotXX= 7805 LenRXX= 7805 LTotAB= 9237 MaxLAS= 77064 LenRXY= 77064 NonZer= 82056 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 805765 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 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= 33342433 LASXX= 7805 LTotXX= 7805 LenRXX= 77064 LTotAB= 6635 MaxLAS= 77064 LenRXY= 6635 NonZer= 82056 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 804595 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 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 = 0.7324189965D-02 E2= -0.1912580595D-01 alpha-beta T2 = 0.3882410243D-01 E2= -0.1027059822D+00 beta-beta T2 = 0.7324189965D-02 E2= -0.1912580595D-01 ANorm= 0.1026388076D+01 E2 = -0.1409575941D+00 EUMP2 = -0.62157457514478D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.62143361755D+03 E(PMP2)= -0.62157457514D+03 Leave Link 804 at Tue Mar 26 00:03:09 2019, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=1046017. 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= 666 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)= 0.13992550D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.1751047D-02 conv= 1.00D-05. RLE energy= -0.1386965431 E3= -0.11694639D-01 EROMP3= -0.62158626978D+03 E4(SDQ)= -0.58975898D-04 ROMP4(SDQ)= -0.62158632876D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.13865968 E(Corr)= -621.57227723 NORM(A)= 0.10254601D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.2110791D-01 conv= 1.00D-05. RLE energy= -0.1434423958 DE(Corr)= -0.15023242 E(CORR)= -621.58384997 Delta=-1.16D-02 NORM(A)= 0.10271845D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 8.3039919D-02 conv= 1.00D-05. RLE energy= -0.1435885481 DE(Corr)= -0.15099832 E(CORR)= -621.58461587 Delta=-7.66D-04 NORM(A)= 0.10273652D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 8.1146164D-02 conv= 1.00D-05. RLE energy= -0.1520704870 DE(Corr)= -0.15108401 E(CORR)= -621.58470156 Delta=-8.57D-05 NORM(A)= 0.10314842D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 8.3638204D-03 conv= 1.00D-05. RLE energy= -0.1540729240 DE(Corr)= -0.15266025 E(CORR)= -621.58627780 Delta=-1.58D-03 NORM(A)= 0.10327287D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.1502496D-02 conv= 1.00D-05. RLE energy= -0.1527989086 DE(Corr)= -0.15303002 E(CORR)= -621.58664757 Delta=-3.70D-04 NORM(A)= 0.10320337D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 8.5768619D-04 conv= 1.00D-05. RLE energy= -0.1528000471 DE(Corr)= -0.15279903 E(CORR)= -621.58641658 Delta= 2.31D-04 NORM(A)= 0.10320485D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.9339281D-04 conv= 1.00D-05. RLE energy= -0.1528013907 DE(Corr)= -0.15280101 E(CORR)= -621.58641856 Delta=-1.98D-06 NORM(A)= 0.10320517D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.4233085D-04 conv= 1.00D-05. RLE energy= -0.1528012446 DE(Corr)= -0.15280129 E(CORR)= -621.58641884 Delta=-2.81D-07 NORM(A)= 0.10320515D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.1879368D-05 conv= 1.00D-05. RLE energy= -0.1528013106 DE(Corr)= -0.15280118 E(CORR)= -621.58641873 Delta= 1.08D-07 NORM(A)= 0.10320519D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.6724986D-05 conv= 1.00D-05. RLE energy= -0.1528012682 DE(Corr)= -0.15280130 E(CORR)= -621.58641885 Delta=-1.20D-07 NORM(A)= 0.10320516D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.0974019D-06 conv= 1.00D-05. RLE energy= -0.1528012843 DE(Corr)= -0.15280128 E(CORR)= -621.58641883 Delta= 2.86D-08 NORM(A)= 0.10320516D+01 CI/CC converged in 12 iterations to DelEn= 2.86D-08 Conv= 1.00D-07 ErrA1= 5.10D-06 Conv= 1.00D-05 Largest amplitude= 3.94D-02 Time for triples= 2.92 seconds. T4(CCSD)= -0.22162649D-02 T5(CCSD)= 0.57575143D-04 CCSD(T)= -0.62158857752D+03 Discarding MO integrals. Leave Link 913 at Tue Mar 26 00:03:23 2019, MaxMem= 33554432 cpu: 6.0 (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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -104.69835 -40.50498 -10.42297 -7.88940 -7.88860 Alpha occ. eigenvalues -- -7.88860 -2.82678 -1.54899 -1.54899 -1.54897 Alpha occ. eigenvalues -- -0.93718 -0.36436 -0.34808 -0.34808 Alpha virt. eigenvalues -- -0.01670 0.03592 0.03592 0.06730 0.11165 Alpha virt. eigenvalues -- 0.14666 0.14666 0.20779 0.25545 0.25545 Alpha virt. eigenvalues -- 0.30104 0.30104 0.38869 0.92277 0.92277 Alpha virt. eigenvalues -- 0.93387 1.09327 1.11158 1.11158 1.15553 Alpha virt. eigenvalues -- 1.15553 1.37708 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -104.69835 -40.50498 -10.42297 -7.88940 -7.88860 1 1 Na 1S 0.00000 1.00258 0.00002 -0.00001 0.00000 2 2S 0.00001 -0.01063 0.00020 0.00013 0.00000 3 3S 0.00019 -0.00050 0.00381 0.00060 0.00000 4 4S -0.00001 0.00026 -0.00024 -0.00029 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 0.00001 -0.00008 0.00015 0.00007 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00017 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00024 -0.00009 0.00474 0.00048 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00005 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ -0.00003 0.00001 -0.00059 -0.00026 0.00000 14 8D 0 0.00014 -0.00007 0.00275 0.00009 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00022 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 1.00143 0.00000 -0.27915 -0.00046 0.00000 20 2S -0.00495 -0.00002 1.03726 0.00179 0.00000 21 3S 0.00091 -0.00005 0.03752 -0.00010 0.00000 22 4S -0.00079 0.00017 -0.01694 -0.00048 0.00000 23 5PX 0.00000 0.00000 0.00000 0.00000 0.99958 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 5PZ -0.00001 0.00000 -0.00141 0.99951 0.00000 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00087 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 6PZ -0.00003 -0.00001 -0.00097 0.00107 0.00000 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00141 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 7PZ 0.00016 -0.00005 0.00329 0.00154 0.00000 32 8D 0 -0.00001 -0.00001 -0.00015 -0.00018 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00014 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -7.88860 -2.82678 -1.54899 -1.54899 -1.54897 1 1 Na 1S 0.00000 -0.24521 0.00000 0.00000 -0.00376 2 2S 0.00000 1.03078 0.00000 0.00000 0.01566 3 3S 0.00000 0.01239 0.00000 0.00000 -0.00803 4 4S 0.00000 -0.00584 0.00000 0.00000 0.00308 5 5PX 0.00000 0.00000 0.00000 0.99897 0.00000 6 5PY 0.00000 0.00000 0.99897 0.00000 0.00000 7 5PZ 0.00000 -0.01529 0.00000 0.00000 0.99762 8 6PX 0.00000 0.00000 0.00000 0.00679 0.00000 9 6PY -0.00017 0.00000 0.00679 0.00000 0.00000 10 6PZ 0.00000 -0.00091 0.00000 0.00000 0.00442 11 7PX 0.00000 0.00000 0.00000 -0.00190 0.00000 12 7PY -0.00005 0.00000 -0.00190 0.00000 0.00000 13 7PZ 0.00000 0.00052 0.00000 0.00000 -0.00138 14 8D 0 0.00000 0.00003 0.00000 0.00000 -0.00406 15 8D+1 0.00000 0.00000 0.00000 -0.00247 0.00000 16 8D-1 -0.00022 0.00000 -0.00247 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.00000 0.00015 0.00000 0.00000 0.00187 20 2S 0.00000 -0.00063 0.00000 0.00000 -0.00705 21 3S 0.00000 0.00061 0.00000 0.00000 0.01036 22 4S 0.00000 0.00047 0.00000 0.00000 0.01378 23 5PX 0.00000 0.00000 0.00000 -0.00069 0.00000 24 5PY 0.99958 0.00000 -0.00069 0.00000 0.00000 25 5PZ 0.00000 0.00063 0.00000 0.00000 0.00456 26 6PX 0.00000 0.00000 0.00000 0.00153 0.00000 27 6PY 0.00087 0.00000 0.00153 0.00000 0.00000 28 6PZ 0.00000 -0.00131 0.00000 0.00000 -0.01074 29 7PX 0.00000 0.00000 0.00000 0.00124 0.00000 30 7PY 0.00141 0.00000 0.00124 0.00000 0.00000 31 7PZ 0.00000 -0.00037 0.00000 0.00000 -0.00358 32 8D 0 0.00000 0.00102 0.00000 0.00000 0.00227 33 8D+1 0.00000 0.00000 0.00000 -0.00108 0.00000 34 8D-1 -0.00014 0.00000 -0.00108 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O O V Eigenvalues -- -0.93718 -0.36436 -0.34808 -0.34808 -0.01670 1 1 Na 1S 0.00556 -0.01607 0.00000 0.00000 0.01946 2 2S -0.02938 0.08806 0.00000 0.00000 -0.14346 3 3S 0.03056 -0.16867 0.00000 0.00000 -0.00006 4 4S 0.00464 0.05031 0.00000 0.00000 0.86151 5 5PX 0.00000 0.00000 0.00000 -0.02969 0.00000 6 5PY 0.00000 0.00000 -0.02969 0.00000 0.00000 7 5PZ -0.05545 0.08311 0.00000 0.00000 0.06492 8 6PX 0.00000 0.00000 0.00000 0.06877 0.00000 9 6PY 0.00000 0.00000 0.06877 0.00000 0.00000 10 6PZ 0.02595 -0.06372 0.00000 0.00000 -0.19543 11 7PX 0.00000 0.00000 0.00000 0.01986 0.00000 12 7PY 0.00000 0.00000 0.01986 0.00000 0.00000 13 7PZ 0.00458 0.03516 0.00000 0.00000 -0.38180 14 8D 0 0.01260 -0.00764 0.00000 0.00000 0.02547 15 8D+1 0.00000 0.00000 0.00000 0.05082 0.00000 16 8D-1 0.00000 0.00000 0.05082 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.08161 0.00615 0.00000 0.00000 -0.00320 20 2S -0.30567 -0.01734 0.00000 0.00000 0.01054 21 3S 0.47475 0.04726 0.00000 0.00000 -0.02215 22 4S 0.57272 0.05524 0.00000 0.00000 -0.02510 23 5PX 0.00000 0.00000 0.00000 -0.25241 0.00000 24 5PY 0.00000 0.00000 -0.25241 0.00000 0.00000 25 5PZ 0.00826 -0.24991 0.00000 0.00000 -0.02922 26 6PX 0.00000 0.00000 0.00000 0.59924 0.00000 27 6PY 0.00000 0.00000 0.59924 0.00000 0.00000 28 6PZ -0.01679 0.59005 0.00000 0.00000 0.06796 29 7PX 0.00000 0.00000 0.00000 0.50167 0.00000 30 7PY 0.00000 0.00000 0.50167 0.00000 0.00000 31 7PZ -0.01432 0.49918 0.00000 0.00000 0.08374 32 8D 0 0.00741 -0.02025 0.00000 0.00000 0.00048 33 8D+1 0.00000 0.00000 0.00000 -0.01578 0.00000 34 8D-1 0.00000 0.00000 -0.01578 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 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34 8D-1 0.00001 0.00000 0.00000 0.00013 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.00080 12 7PY 0.00000 0.00080 13 7PZ 0.00000 0.00000 0.00252 14 8D 0 0.00000 0.00000 0.00000 0.00048 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00518 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.00000 0.00000 0.00001 0.00001 0.00000 20 2S 0.00000 0.00000 -0.00027 -0.00021 0.00000 21 3S 0.00000 0.00000 0.00157 0.00452 0.00000 22 4S 0.00000 0.00000 0.00329 0.00670 0.00000 23 5PX -0.00005 0.00000 0.00000 0.00000 -0.00054 24 5PY 0.00000 -0.00005 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 -0.00002 -0.00009 0.00000 26 6PX 0.00130 0.00000 0.00000 0.00000 0.01149 27 6PY 0.00000 0.00130 0.00000 0.00000 0.00000 28 6PZ 0.00000 0.00000 0.00048 0.00132 0.00000 29 7PX 0.00440 0.00000 0.00000 0.00000 0.02440 30 7PY 0.00000 0.00440 0.00000 0.00000 0.00000 31 7PZ 0.00000 0.00000 0.00212 0.00092 0.00000 32 8D 0 0.00000 0.00000 0.00001 0.00001 0.00000 33 8D+1 0.00001 0.00000 0.00000 0.00000 0.00020 34 8D-1 0.00000 0.00001 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00518 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 2 Cl 1S 0.00000 0.00000 0.00000 2.17498 20 2S 0.00000 0.00000 0.00000 -0.17656 2.33945 21 3S 0.00000 0.00000 0.00000 -0.00310 -0.03545 22 4S 0.00000 0.00000 0.00000 0.00473 -0.11915 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PY -0.00054 0.00000 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 6PY 0.01149 0.00000 0.00000 0.00000 0.00000 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 7PY 0.02440 0.00000 0.00000 0.00000 0.00000 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00020 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.45827 22 4S 0.46231 0.66307 23 5PX 0.00000 0.00000 2.12574 24 5PY 0.00000 0.00000 0.00000 2.12574 25 5PZ 0.00000 0.00000 0.00000 0.00000 2.12313 26 6PX 0.00000 0.00000 -0.10232 0.00000 0.00000 27 6PY 0.00000 0.00000 0.00000 -0.10232 0.00000 28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.09973 29 7PX 0.00000 0.00000 -0.02243 0.00000 0.00000 30 7PY 0.00000 0.00000 0.00000 -0.02243 0.00000 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.02209 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 6PX 0.71819 27 6PY 0.00000 0.71819 28 6PZ 0.00000 0.00000 0.69713 29 7PX 0.37240 0.00000 0.00000 0.50335 30 7PY 0.00000 0.37240 0.00000 0.00000 0.50335 31 7PZ 0.00000 0.00000 0.36521 0.00000 0.00000 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 7PZ 0.49882 32 8D 0 0.00000 0.00094 33 8D+1 0.00000 0.00000 0.00050 34 8D-1 0.00000 0.00000 0.00000 0.00050 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 36 8D-2 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Na 1S 1.99998 0.99999 0.99999 0.00000 2 2S 1.99834 0.99917 0.99917 0.00000 3 3S 0.12420 0.06210 0.06210 0.00000 4 4S -0.01561 -0.00780 -0.00780 0.00000 5 5PX 1.99807 0.99903 0.99903 0.00000 6 5PY 1.99807 0.99903 0.99903 0.00000 7 5PZ 1.99881 0.99940 0.99940 0.00000 8 6PX 0.04127 0.02063 0.02063 0.00000 9 6PY 0.04127 0.02063 0.02063 0.00000 10 6PZ 0.04933 0.02467 0.02467 0.00000 11 7PX 0.00805 0.00402 0.00402 0.00000 12 7PY 0.00805 0.00402 0.00402 0.00000 13 7PZ 0.00695 0.00348 0.00348 0.00000 14 8D 0 0.01366 0.00683 0.00683 0.00000 15 8D+1 0.04072 0.02036 0.02036 0.00000 16 8D-1 0.04072 0.02036 0.02036 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 2.00011 1.00005 1.00005 0.00000 20 2S 2.00703 1.00351 1.00351 0.00000 21 3S 0.89825 0.44912 0.44912 0.00000 22 4S 1.03985 0.51992 0.51992 0.00000 23 5PX 2.00010 1.00005 1.00005 0.00000 24 5PY 2.00010 1.00005 1.00005 0.00000 25 5PZ 2.00002 1.00001 1.00001 0.00000 26 6PX 1.00832 0.50416 0.50416 0.00000 27 6PY 1.00832 0.50416 0.50416 0.00000 28 6PZ 0.98857 0.49429 0.49429 0.00000 29 7PX 0.90264 0.45132 0.45132 0.00000 30 7PY 0.90264 0.45132 0.45132 0.00000 31 7PZ 0.88931 0.44465 0.44465 0.00000 32 8D 0 0.00119 0.00059 0.00059 0.00000 33 8D+1 0.00083 0.00042 0.00042 0.00000 34 8D-1 0.00083 0.00042 0.00042 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Na 10.098042 0.253830 2 Cl 0.253830 17.394298 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 0.648128 0.000000 2 Cl -0.648128 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 0.648128 0.000000 2 Cl -0.648128 0.000000 Electronic spatial extent (au): = 169.3268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -9.3271 Tot= 9.3271 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.1367 YY= -19.1367 ZZ= -10.6964 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8134 YY= -2.8134 ZZ= 5.6269 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -41.9857 XYY= 0.0000 XXY= 0.0000 XXZ= -8.6932 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.6932 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.4127 YYYY= -24.4127 ZZZZ= -112.5304 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.1376 XXZZ= -25.8396 YYZZ= -25.8396 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.191699366092D+01 E-N=-1.570621048760D+03 KE= 6.214484917563D+02 Symmetry A1 KE= 5.071840117767D+02 Symmetry A2 KE= 1.123447584250D-51 Symmetry B1 KE= 5.713223998976D+01 Symmetry B2 KE= 5.713223998976D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -104.698351 137.133824 2 O -40.504985 56.271288 3 O -10.422974 21.783229 4 O -7.889398 20.641628 5 O -7.888600 20.644307 6 O -7.888600 20.644307 7 O -2.826780 6.843225 8 O -1.548990 5.892287 9 O -1.548990 5.892287 10 O -1.548972 5.879466 11 O -0.937184 2.954084 12 O -0.364357 2.085262 13 O -0.348076 2.029526 14 O -0.348076 2.029526 15 V -0.016697 0.181227 16 V 0.035924 0.102313 17 V 0.035924 0.102313 18 V 0.067304 0.196361 19 V 0.111652 0.308650 20 V 0.146658 0.404312 21 V 0.146658 0.404312 22 V 0.207793 0.493854 23 V 0.255453 0.341852 24 V 0.255453 0.341852 25 V 0.301042 0.531987 26 V 0.301042 0.531987 27 V 0.388686 0.876840 28 V 0.922775 3.296147 29 V 0.922775 3.296147 30 V 0.933867 3.482433 31 V 1.093270 2.203503 32 V 1.111576 2.103718 33 V 1.111576 2.103718 34 V 1.155529 2.251325 35 V 1.155529 2.251325 36 V 1.377076 4.251819 Total kinetic energy from orbitals= 6.214484917563D+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 Tue Mar 26 00:03:23 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\Cl1Na1\LOOS\26-Mar-2019\ 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Na\Cl,1,2.3607642\\V ersion=ES64L-G09RevD.01\State=1-SG\HF=-621.4336176\MP2=-621.5745751\MP 3=-621.5862698\PUHF=-621.4336176\PMP2-0=-621.5745751\MP4SDQ=-621.58632 88\CCSD=-621.5864188\CCSD(T)=-621.5885775\RMSD=2.408e-09\PG=C*V [C*(Na 1Cl1)]\\@ IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 0 hours 0 minutes 8.1 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 26 00:03:23 2019.