Entering Gaussian System, Link 0=g09 Input=Na2.inp Output=Na2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39998.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39999. 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 00:03:00 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Na Na 1 R Variables: R 3.01496 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 23 AtmWgt= 22.9897697 22.9897697 NucSpn= 3 3 AtZEff= 0.0000000 0.0000000 NQMom= 10.4000000 10.4000000 NMagM= 2.2175200 2.2175200 AtZNuc= 11.0000000 11.0000000 Leave Link 101 at Tue Mar 26 00:03:00 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 11 0 0.000000 0.000000 3.014958 --------------------------------------------------------------------- Stoichiometry Na2 Framework group D*H[C*(Na.Na)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 1.507479 2 11 0 0.000000 0.000000 -1.507479 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 4.8367086 4.8367086 Leave Link 202 at Tue Mar 26 00:03:00 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 2.848722839022 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 2.848722839022 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 2.848722839022 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 2.848722839022 0.2307000000D-01 0.1000000000D+01 Atom Na1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 2.848722839022 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 2.848722839022 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 2.848722839022 0.2053000000D-01 0.1000000000D+01 Atom Na1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 2.848722839022 0.9730000000D-01 0.1000000000D+01 Atom Na2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -2.848722839022 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 Na2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -2.848722839022 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 Na2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -2.848722839022 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 Na2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -2.848722839022 0.2307000000D-01 0.1000000000D+01 Atom Na2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -2.848722839022 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 Na2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -2.848722839022 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 Na2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -2.848722839022 0.2053000000D-01 0.1000000000D+01 Atom Na2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -2.848722839022 0.9730000000D-01 0.1000000000D+01 There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 36 basis functions, 142 primitive gaussians, 38 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 21.2375873045 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= 1 SFac= 4.00D+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 00:03:00 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= 36 RedAO= T EigKep= 5.17D-03 NBF= 9 1 4 4 1 9 4 4 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4 Leave Link 302 at Tue Mar 26 00:03:01 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 00:03:01 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+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= -323.299127004220 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) The electronic state of the initial guess is 1-SGG. Leave Link 401 at Tue Mar 26 00:03:01 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=1113321. IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865 LenX= 33465865 LenY= 33463980 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= -323.693296891994 DIIS: error= 1.47D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -323.693296891994 IErMin= 1 ErrMin= 1.47D-02 ErrMax= 1.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-03 BMatP= 7.85D-03 IDIUse=3 WtCom= 8.53D-01 WtEn= 1.47D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.183 Goal= None Shift= 0.000 GapD= 0.183 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.77D-03 MaxDP=4.83D-02 OVMax= 4.02D-02 Cycle 2 Pass 1 IDiag 1: E= -323.698096574920 Delta-E= -0.004799682926 Rises=F Damp=T DIIS: error= 7.60D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -323.698096574920 IErMin= 2 ErrMin= 7.60D-03 ErrMax= 7.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-03 BMatP= 7.85D-03 IDIUse=3 WtCom= 9.24D-01 WtEn= 7.60D-02 Coeff-Com: -0.116D+01 0.216D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.107D+01 0.207D+01 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=3.96D-03 MaxDP=4.24D-02 DE=-4.80D-03 OVMax= 1.09D-02 Cycle 3 Pass 1 IDiag 1: E= -323.704013802846 Delta-E= -0.005917227926 Rises=F Damp=F DIIS: error= 6.89D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -323.704013802846 IErMin= 3 ErrMin= 6.89D-04 ErrMax= 6.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-06 BMatP= 2.30D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.89D-03 Coeff-Com: 0.396D+00-0.761D+00 0.136D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.394D+00-0.755D+00 0.136D+01 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=5.80D-04 MaxDP=7.79D-03 DE=-5.92D-03 OVMax= 3.92D-03 Cycle 4 Pass 1 IDiag 1: E= -323.704055764505 Delta-E= -0.000041961659 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -323.704055764505 IErMin= 4 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-08 BMatP= 4.92D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.408D-01 0.799D-01-0.239D+00 0.120D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.408D-01 0.798D-01-0.238D+00 0.120D+01 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=7.95D-05 MaxDP=1.09D-03 DE=-4.20D-05 OVMax= 2.08D-04 Cycle 5 Pass 1 IDiag 1: E= -323.704056363087 Delta-E= -0.000000598582 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -323.704056363087 IErMin= 5 ErrMin= 1.19D-05 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 6.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-01-0.262D-01 0.836D-01-0.460D+00 0.139D+01 Coeff: 0.133D-01-0.262D-01 0.836D-01-0.460D+00 0.139D+01 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=8.51D-06 MaxDP=1.14D-04 DE=-5.99D-07 OVMax= 1.03D-04 Cycle 6 Pass 1 IDiag 1: E= -323.704056378984 Delta-E= -0.000000015897 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -323.704056378984 IErMin= 6 ErrMin= 1.73D-06 ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-11 BMatP= 1.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-02 0.482D-02-0.166D-01 0.931D-01-0.374D+00 0.130D+01 Coeff: -0.244D-02 0.482D-02-0.166D-01 0.931D-01-0.374D+00 0.130D+01 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=1.60D-05 DE=-1.59D-08 OVMax= 2.64D-05 Cycle 7 Pass 1 IDiag 1: E= -323.704056379451 Delta-E= -0.000000000467 Rises=F Damp=F DIIS: error= 3.54D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -323.704056379451 IErMin= 7 ErrMin= 3.54D-07 ErrMax= 3.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 4.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.714D-03-0.142D-02 0.504D-02-0.283D-01 0.132D+00-0.588D+00 Coeff-Com: 0.148D+01 Coeff: 0.714D-03-0.142D-02 0.504D-02-0.283D-01 0.132D+00-0.588D+00 Coeff: 0.148D+01 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=2.38D-06 DE=-4.67D-10 OVMax= 7.35D-06 Cycle 8 Pass 1 IDiag 1: E= -323.704056379470 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 4.05D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -323.704056379470 IErMin= 8 ErrMin= 4.05D-08 ErrMax= 4.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-14 BMatP= 1.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.941D-04 0.187D-03-0.650D-03 0.362D-02-0.185D-01 0.858D-01 Coeff-Com: -0.280D+00 0.121D+01 Coeff: -0.941D-04 0.187D-03-0.650D-03 0.362D-02-0.185D-01 0.858D-01 Coeff: -0.280D+00 0.121D+01 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=3.29D-08 MaxDP=2.77D-07 DE=-1.90D-11 OVMax= 7.90D-07 Cycle 9 Pass 1 IDiag 1: E= -323.704056379470 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.60D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -323.704056379470 IErMin= 9 ErrMin= 6.60D-09 ErrMax= 6.60D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-16 BMatP= 1.30D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-04-0.484D-04 0.165D-03-0.911D-03 0.486D-02-0.224D-01 Coeff-Com: 0.739D-01-0.400D+00 0.134D+01 Coeff: 0.244D-04-0.484D-04 0.165D-03-0.911D-03 0.486D-02-0.224D-01 Coeff: 0.739D-01-0.400D+00 0.134D+01 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=4.30D-09 MaxDP=3.48D-08 DE= 3.98D-13 OVMax= 5.99D-08 SCF Done: E(ROHF) = -323.704056379 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.9998 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 3.237631256312D+02 PE=-8.223267296823D+02 EE= 1.536219603672D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 26 00:03:01 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 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= 3.17D+04 ExpMxC= 1.08D+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 1.05D-04 Largest core mixing into a valence orbital is 7.62D-05 Largest valence mixing into a core orbital is 1.05D-04 Largest core mixing into a valence orbital is 7.62D-05 Range of M.O.s used for correlation: 11 36 NBasis= 36 NAE= 11 NBE= 11 NFC= 10 NFV= 0 NROrb= 26 NOA= 1 NOB= 1 NVA= 25 NVB= 25 Singles contribution to E2= -0.4756456404D-17 Leave Link 801 at Tue Mar 26 00:03:02 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= 1 LenV= 33340300 LASXX= 1104 LTotXX= 1104 LenRXX= 2406 LTotAB= 1302 MaxLAS= 11128 LenRXY= 0 NonZer= 3510 LenScr= 720896 LnRSAI= 11128 LnScr1= 720896 LExtra= 0 Total= 1455326 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 1. (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= 1 LenV= 33340300 LASXX= 1104 LTotXX= 1104 LenRXX= 2296 LTotAB= 1192 MaxLAS= 11128 LenRXY= 0 NonZer= 3400 LenScr= 720896 LnRSAI= 11128 LnScr1= 720896 LExtra= 0 Total= 1455216 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 1. (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 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.3228379599D-01 E2= -0.1726009130D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1016013679D+01 E2 = -0.1726009130D-01 EUMP2 = -0.32372131647077D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.32370405638D+03 E(PMP2)= -0.32372131647D+03 Leave Link 804 at Tue Mar 26 00:03:02 2019, MaxMem= 33554432 cpu: 0.3 (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=1046801. 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= 2 NAB= 1 NAA= 0 NBB= 0. DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.59089194D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 6.5605426D-03 conv= 1.00D-05. RLE energy= -0.0167202967 E3= -0.53516981D-02 EROMP3= -0.32372666817D+03 E4(SDQ)= -0.21392798D-02 ROMP4(SDQ)= -0.32372880745D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.16702870E-01 E(Corr)= -323.72075925 NORM(A)= 0.10149488D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.3001532D-02 conv= 1.00D-05. RLE energy= -0.0171260160 DE(Corr)= -0.21903125E-01 E(CORR)= -323.72595950 Delta=-5.20D-03 NORM(A)= 0.10157645D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.0179781D-02 conv= 1.00D-05. RLE energy= -0.0182271049 DE(Corr)= -0.22081815E-01 E(CORR)= -323.72613819 Delta=-1.79D-04 NORM(A)= 0.10182643D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.2150541D-02 conv= 1.00D-05. RLE energy= -0.0279255846 DE(Corr)= -0.22606855E-01 E(CORR)= -323.72666323 Delta=-5.25D-04 NORM(A)= 0.10521928D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2605737D-02 conv= 1.00D-05. RLE energy= -0.0267547366 DE(Corr)= -0.27052698E-01 E(CORR)= -323.73110908 Delta=-4.45D-03 NORM(A)= 0.10470664D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.9654080D-03 conv= 1.00D-05. RLE energy= -0.0263719422 DE(Corr)= -0.26538911E-01 E(CORR)= -323.73059529 Delta= 5.14D-04 NORM(A)= 0.10455260D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.1806354D-04 conv= 1.00D-05. RLE energy= -0.0263808404 DE(Corr)= -0.26374103E-01 E(CORR)= -323.73043048 Delta= 1.65D-04 NORM(A)= 0.10455848D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.7361230D-05 conv= 1.00D-05. RLE energy= -0.0263744695 DE(Corr)= -0.26378912E-01 E(CORR)= -323.73043529 Delta=-4.81D-06 NORM(A)= 0.10455560D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.7410347D-05 conv= 1.00D-05. RLE energy= -0.0263761911 DE(Corr)= -0.26375402E-01 E(CORR)= -323.73043178 Delta= 3.51D-06 NORM(A)= 0.10455643D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0358328D-05 conv= 1.00D-05. RLE energy= -0.0263763942 DE(Corr)= -0.26376230E-01 E(CORR)= -323.73043261 Delta=-8.28D-07 NORM(A)= 0.10455658D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.4227166D-06 conv= 1.00D-05. RLE energy= -0.0263763474 DE(Corr)= -0.26376374E-01 E(CORR)= -323.73043275 Delta=-1.44D-07 NORM(A)= 0.10455656D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.1155135D-06 conv= 1.00D-05. RLE energy= -0.0263763401 DE(Corr)= -0.26376347E-01 E(CORR)= -323.73043273 Delta= 2.69D-08 NORM(A)= 0.10455656D+01 CI/CC converged in 12 iterations to DelEn= 2.69D-08 Conv= 1.00D-07 ErrA1= 1.12D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 11 11 12 12 -0.113569D+00 Largest amplitude= 1.14D-01 Time for triples= 0.00 seconds. T4(CCSD)= 0.00000000D+00 T5(CCSD)= 0.00000000D+00 CCSD(T)= -0.32373043273D+03 Discarding MO integrals. Leave Link 913 at Tue Mar 26 00:03:06 2019, MaxMem= 33554432 cpu: 1.8 (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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -40.46000 -40.46000 -2.78149 -2.78136 -1.50329 Alpha occ. eigenvalues -- -1.50172 -1.50172 -1.50138 -1.50138 -1.50106 Alpha occ. eigenvalues -- -0.16648 Alpha virt. eigenvalues -- 0.00477 0.02866 0.02866 0.04109 0.05630 Alpha virt. eigenvalues -- 0.05630 0.07045 0.11652 0.14906 0.14906 Alpha virt. eigenvalues -- 0.16076 0.17454 0.19438 0.19438 0.26036 Alpha virt. eigenvalues -- 0.26036 0.26483 0.28154 0.28154 0.32304 Alpha virt. eigenvalues -- 0.32304 0.36917 0.42382 0.42382 0.77352 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -40.46000 -40.46000 -2.78149 -2.78136 -1.50329 1 1 Na 1S 0.70893 0.70893 -0.17338 -0.17336 0.00087 2 2S -0.00761 -0.00752 0.72876 0.73001 -0.00334 3 3S -0.00133 -0.00027 0.00803 0.01916 0.00135 4 4S 0.00072 0.00014 -0.00343 -0.01780 -0.00132 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00002 0.00002 0.00429 0.00425 0.70527 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00094 -0.00001 0.00025 -0.00784 0.00720 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ -0.00027 -0.00001 0.00008 0.00558 -0.00231 14 8D 0 -0.00038 -0.00001 0.00054 0.00291 -0.00039 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 Na 1S -0.70893 0.70893 -0.17338 0.17336 0.00087 20 2S 0.00761 -0.00752 0.72876 -0.73001 -0.00334 21 3S 0.00133 -0.00027 0.00803 -0.01916 0.00135 22 4S -0.00072 0.00014 -0.00343 0.01780 -0.00132 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 5PZ 0.00002 -0.00002 -0.00429 0.00425 -0.70527 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 6PZ 0.00094 0.00001 -0.00025 -0.00784 -0.00720 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 7PZ -0.00027 0.00001 -0.00008 0.00558 0.00231 32 8D 0 0.00038 -0.00001 0.00054 -0.00291 -0.00039 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 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O Eigenvalues -- -1.50172 -1.50172 -1.50138 -1.50138 -1.50106 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00128 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00477 3 3S 0.00000 0.00000 0.00000 0.00000 0.01070 4 4S 0.00000 0.00000 0.00000 0.00000 -0.00085 5 5PX 0.00000 0.70604 0.00000 0.70634 0.00000 6 5PY 0.70604 0.00000 0.70634 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.70684 8 6PX 0.00000 0.00626 0.00000 0.00606 0.00000 9 6PY 0.00626 0.00000 0.00606 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00219 11 7PX 0.00000 -0.00137 0.00000 -0.00244 0.00000 12 7PY -0.00137 0.00000 -0.00244 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00075 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00411 15 8D+1 0.00000 0.00017 0.00000 0.00080 0.00000 16 8D-1 0.00017 0.00000 0.00080 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 Na 1S 0.00000 0.00000 0.00000 0.00000 -0.00128 20 2S 0.00000 0.00000 0.00000 0.00000 0.00477 21 3S 0.00000 0.00000 0.00000 0.00000 -0.01070 22 4S 0.00000 0.00000 0.00000 0.00000 0.00085 23 5PX 0.00000 0.70604 0.00000 -0.70634 0.00000 24 5PY 0.70604 0.00000 -0.70634 0.00000 0.00000 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.70684 26 6PX 0.00000 0.00626 0.00000 -0.00606 0.00000 27 6PY 0.00626 0.00000 -0.00606 0.00000 0.00000 28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00219 29 7PX 0.00000 -0.00137 0.00000 0.00244 0.00000 30 7PY -0.00137 0.00000 0.00244 0.00000 0.00000 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00075 32 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00411 33 8D+1 0.00000 -0.00017 0.00000 0.00080 0.00000 34 8D-1 -0.00017 0.00000 0.00080 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 (SGG)--O (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- -0.16648 0.00477 0.02866 0.02866 0.04109 1 1 Na 1S 0.02743 0.01520 0.00000 0.00000 -0.00554 2 2S -0.15831 -0.08444 0.00000 0.00000 0.01771 3 3S 0.32181 0.21023 0.00000 0.00000 -0.18535 4 4S 0.24602 -0.64561 0.00000 0.00000 0.57381 5 5PX 0.00000 0.00000 0.00000 -0.04516 0.00000 6 5PY 0.00000 0.00000 -0.04516 0.00000 0.00000 7 5PZ 0.03510 -0.03276 0.00000 0.00000 -0.04397 8 6PX 0.00000 0.00000 0.00000 0.03491 0.00000 9 6PY 0.00000 0.00000 0.03491 0.00000 0.00000 10 6PZ -0.06310 0.04629 0.00000 0.00000 -0.00397 11 7PX 0.00000 0.00000 0.00000 0.51811 0.00000 12 7PY 0.00000 0.00000 0.51811 0.00000 0.00000 13 7PZ -0.01593 0.82240 0.00000 0.00000 0.90353 14 8D 0 0.01084 0.00238 0.00000 0.00000 -0.00787 15 8D+1 0.00000 0.00000 0.00000 -0.00143 0.00000 16 8D-1 0.00000 0.00000 -0.00143 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 Na 1S 0.02743 -0.01520 0.00000 0.00000 -0.00554 20 2S -0.15831 0.08444 0.00000 0.00000 0.01771 21 3S 0.32181 -0.21023 0.00000 0.00000 -0.18535 22 4S 0.24602 0.64561 0.00000 0.00000 0.57381 23 5PX 0.00000 0.00000 0.00000 -0.04516 0.00000 24 5PY 0.00000 0.00000 -0.04516 0.00000 0.00000 25 5PZ -0.03510 -0.03276 0.00000 0.00000 0.04397 26 6PX 0.00000 0.00000 0.00000 0.03491 0.00000 27 6PY 0.00000 0.00000 0.03491 0.00000 0.00000 28 6PZ 0.06310 0.04629 0.00000 0.00000 0.00397 29 7PX 0.00000 0.00000 0.00000 0.51811 0.00000 30 7PY 0.00000 0.00000 0.51811 0.00000 0.00000 31 7PZ 0.01593 0.82240 0.00000 0.00000 -0.90353 32 8D 0 0.01084 -0.00238 0.00000 0.00000 -0.00787 33 8D+1 0.00000 0.00000 0.00000 0.00143 0.00000 34 8D-1 0.00000 0.00000 0.00143 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 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V Eigenvalues -- 0.05630 0.05630 0.07045 0.11652 0.14906 1 1 Na 1S 0.00000 0.00000 0.01714 0.02138 0.00000 2 2S 0.00000 0.00000 -0.14020 0.01210 0.00000 3 3S 0.00000 0.00000 -0.06300 1.30411 0.00000 4 4S 0.00000 0.00000 6.12093 -1.01992 0.00000 5 5PX -0.02210 0.00000 0.00000 0.00000 -0.12174 6 5PY 0.00000 -0.02210 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 -0.02707 0.03280 0.00000 8 6PX -0.07495 0.00000 0.00000 0.00000 0.86838 9 6PY 0.00000 -0.07495 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 -0.00411 -0.17443 0.00000 11 7PX 1.38837 0.00000 0.00000 0.00000 -0.56386 12 7PY 0.00000 1.38837 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 -2.95557 0.61651 0.00000 14 8D 0 0.00000 0.00000 0.08186 -0.01482 0.00000 15 8D+1 0.01372 0.00000 0.00000 0.00000 -0.01578 16 8D-1 0.00000 0.01372 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 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1.06603 20 2S 0.00000 0.00000 0.00000 -0.26799 1.08921 21 3S 0.00000 0.00000 0.00000 0.00300 -0.03115 22 4S 0.00000 0.00000 0.00000 0.01103 -0.05444 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PY -0.00045 0.00000 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 0.00000 -0.00103 0.00505 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 6PZ 0.00000 0.00000 0.00000 -0.00025 -0.00442 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 7PZ 0.00000 0.00000 0.00000 0.00162 -0.00667 32 8D 0 0.00000 0.00000 0.00000 -0.00057 0.00078 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 21 22 23 24 25 21 3S 0.10411 22 4S 0.07879 0.06086 23 5PX 0.00000 0.00000 0.99741 24 5PY 0.00000 0.00000 0.00000 0.99741 25 5PZ -0.01992 -0.00701 0.00000 0.00000 0.99829 26 6PX 0.00000 0.00000 0.00870 0.00000 0.00000 27 6PY 0.00000 0.00000 0.00000 0.00870 0.00000 28 6PZ 0.02047 0.01539 0.00000 0.00000 0.00129 29 7PX 0.00000 0.00000 -0.00269 0.00000 0.00000 30 7PY 0.00000 0.00000 0.00000 -0.00269 0.00000 31 7PZ 0.00503 0.00401 0.00000 0.00000 -0.00269 32 8D 0 0.00359 0.00261 0.00000 0.00000 -0.00303 33 8D+1 0.00000 0.00000 -0.00068 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 -0.00068 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 0.00008 27 6PY 0.00000 0.00008 28 6PZ 0.00000 0.00000 0.00410 29 7PX -0.00002 0.00000 0.00000 0.00001 30 7PY 0.00000 -0.00002 0.00000 0.00000 0.00001 31 7PZ 0.00000 0.00000 0.00095 0.00000 0.00000 32 8D 0 0.00000 0.00000 0.00072 0.00000 0.00000 33 8D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 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 31 32 33 34 35 31 7PZ 0.00029 32 8D 0 0.00016 0.00014 33 8D+1 0.00000 0.00000 0.00000 34 8D-1 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 36 36 8D-2 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 Na 1S 2.13207 2 2S -0.13291 2.17843 3 3S 0.00002 -0.01039 0.20822 4 4S 0.00044 -0.01845 0.13830 0.12172 5 5PX 0.00000 0.00000 0.00000 0.00000 1.99482 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00269 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00024 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 Na 1S 0.00000 0.00000 0.00016 0.00007 0.00000 20 2S 0.00000 0.00000 -0.00709 -0.00466 0.00000 21 3S 0.00016 -0.00709 0.08714 0.08270 0.00000 22 4S 0.00007 -0.00466 0.08270 0.08283 0.00000 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 -0.00034 -0.00036 0.00000 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 6PZ 0.00012 -0.00412 0.02022 0.01128 0.00000 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00004 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 7PZ -0.00002 0.00039 0.00646 0.00462 0.00000 32 8D 0 0.00004 -0.00104 0.00185 0.00056 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00004 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 6 5PY 1.99482 7 5PZ 0.00000 1.99659 8 6PX 0.00000 0.00000 0.00015 9 6PY 0.00269 0.00000 0.00000 0.00015 10 6PZ 0.00000 0.00040 0.00000 0.00000 0.00820 11 7PX 0.00000 0.00000 -0.00003 0.00000 0.00000 12 7PY -0.00024 0.00000 0.00000 -0.00003 0.00000 13 7PZ 0.00000 -0.00024 0.00000 0.00000 0.00127 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00012 20 2S 0.00000 0.00000 0.00000 0.00000 -0.00412 21 3S 0.00000 -0.00034 0.00000 0.00000 0.02022 22 4S 0.00000 -0.00036 0.00000 0.00000 0.01128 23 5PX 0.00000 0.00000 0.00001 0.00000 0.00000 24 5PY 0.00000 0.00000 0.00000 0.00001 0.00000 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00059 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 6PY 0.00001 0.00000 0.00000 0.00000 0.00000 28 6PZ 0.00000 0.00059 0.00000 0.00000 0.00307 29 7PX 0.00000 0.00000 0.00001 0.00000 0.00000 30 7PY 0.00004 0.00000 0.00000 0.00001 0.00000 31 7PZ 0.00000 -0.00002 0.00000 0.00000 0.00001 32 8D 0 0.00000 0.00053 0.00000 0.00000 0.00016 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00004 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 11 12 13 14 15 11 7PX 0.00002 12 7PY 0.00000 0.00002 13 7PZ 0.00000 0.00000 0.00058 14 8D 0 0.00000 0.00000 0.00000 0.00029 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 Na 1S 0.00000 0.00000 -0.00002 0.00004 0.00000 20 2S 0.00000 0.00000 0.00039 -0.00104 0.00000 21 3S 0.00000 0.00000 0.00646 0.00185 0.00000 22 4S 0.00000 0.00000 0.00462 0.00056 0.00000 23 5PX 0.00004 0.00000 0.00000 0.00000 0.00004 24 5PY 0.00000 0.00004 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 -0.00002 0.00053 0.00000 26 6PX 0.00001 0.00000 0.00000 0.00000 0.00000 27 6PY 0.00000 0.00001 0.00000 0.00000 0.00000 28 6PZ 0.00000 0.00000 0.00001 0.00016 0.00000 29 7PX -0.00001 0.00000 0.00000 0.00000 0.00000 30 7PY 0.00000 -0.00001 0.00000 0.00000 0.00000 31 7PZ 0.00000 0.00000 -0.00011 -0.00003 0.00000 32 8D 0 0.00000 0.00000 -0.00003 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 16 17 18 19 20 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 2 Na 1S 0.00000 0.00000 0.00000 2.13207 20 2S 0.00000 0.00000 0.00000 -0.13291 2.17843 21 3S 0.00000 0.00000 0.00000 0.00002 -0.01039 22 4S 0.00000 0.00000 0.00000 0.00044 -0.01845 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PY 0.00004 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 0.00000 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 0.00000 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 0.00000 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 21 22 23 24 25 21 3S 0.20822 22 4S 0.13830 0.12172 23 5PX 0.00000 0.00000 1.99482 24 5PY 0.00000 0.00000 0.00000 1.99482 25 5PZ 0.00000 0.00000 0.00000 0.00000 1.99659 26 6PX 0.00000 0.00000 0.00269 0.00000 0.00000 27 6PY 0.00000 0.00000 0.00000 0.00269 0.00000 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00040 29 7PX 0.00000 0.00000 -0.00024 0.00000 0.00000 30 7PY 0.00000 0.00000 0.00000 -0.00024 0.00000 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00024 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 0.00015 27 6PY 0.00000 0.00015 28 6PZ 0.00000 0.00000 0.00820 29 7PX -0.00003 0.00000 0.00000 0.00002 30 7PY 0.00000 -0.00003 0.00000 0.00000 0.00002 31 7PZ 0.00000 0.00000 0.00127 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 0.00058 32 8D 0 0.00000 0.00029 33 8D+1 0.00000 0.00000 0.00000 34 8D-1 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 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 2.00016 1.00008 1.00008 0.00000 3 3S 0.52724 0.26362 0.26362 0.00000 4 4S 0.41905 0.20952 0.20952 0.00000 5 5PX 1.99735 0.99868 0.99868 0.00000 6 5PY 1.99735 0.99868 0.99868 0.00000 7 5PZ 1.99713 0.99857 0.99857 0.00000 8 6PX 0.00283 0.00141 0.00141 0.00000 9 6PY 0.00283 0.00141 0.00141 0.00000 10 6PZ 0.04120 0.02060 0.02060 0.00000 11 7PX -0.00022 -0.00011 -0.00011 0.00000 12 7PY -0.00022 -0.00011 -0.00011 0.00000 13 7PZ 0.01290 0.00645 0.00645 0.00000 14 8D 0 0.00234 0.00117 0.00117 0.00000 15 8D+1 0.00004 0.00002 0.00002 0.00000 16 8D-1 0.00004 0.00002 0.00002 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 Na 1S 1.99998 0.99999 0.99999 0.00000 20 2S 2.00016 1.00008 1.00008 0.00000 21 3S 0.52724 0.26362 0.26362 0.00000 22 4S 0.41905 0.20952 0.20952 0.00000 23 5PX 1.99735 0.99868 0.99868 0.00000 24 5PY 1.99735 0.99868 0.99868 0.00000 25 5PZ 1.99713 0.99857 0.99857 0.00000 26 6PX 0.00283 0.00141 0.00141 0.00000 27 6PY 0.00283 0.00141 0.00141 0.00000 28 6PZ 0.04120 0.02060 0.02060 0.00000 29 7PX -0.00022 -0.00011 -0.00011 0.00000 30 7PY -0.00022 -0.00011 -0.00011 0.00000 31 7PZ 0.01290 0.00645 0.00645 0.00000 32 8D 0 0.00234 0.00117 0.00117 0.00000 33 8D+1 0.00004 0.00002 0.00002 0.00000 34 8D-1 0.00004 0.00002 0.00002 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 10.602616 0.397384 2 Na 0.397384 10.602616 Atomic-Atomic Spin Densities. 1 2 1 Na 0.000000 0.000000 2 Na 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 Na 0.000000 0.000000 2 Na 0.000000 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 0.000000 0.000000 2 Na 0.000000 0.000000 Electronic spatial extent (au): = 222.4319 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.5460 YY= -24.5460 ZZ= -9.9509 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8650 YY= -4.8650 ZZ= 9.7301 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -118.5216 YYYY= -118.5216 ZZZZ= -256.0022 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -39.5072 XXZZ= -68.9046 YYZZ= -68.9046 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.123758730448D+01 E-N=-8.223267297123D+02 KE= 3.237631256312D+02 Symmetry AG KE= 1.386060772981D+02 Symmetry B1G KE= 1.228109671276D-36 Symmetry B2G KE= 1.178351559852D+01 Symmetry B3G KE= 1.178351559852D+01 Symmetry AU KE= 2.209604798731D-36 Symmetry B1U KE= 1.380433271590D+02 Symmetry B2U KE= 1.177334498849D+01 Symmetry B3U KE= 1.177334498849D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -40.459997 56.272179 2 (SGG)--O -40.459995 56.271857 3 (SGG)--O -2.781486 6.840917 4 (SGU)--O -2.781357 6.847326 5 (SGG)--O -1.503292 5.872943 6 (PIU)--O -1.501716 5.886672 7 (PIU)--O -1.501716 5.886672 8 (PIG)--O -1.501376 5.891758 9 (PIG)--O -1.501376 5.891758 10 (SGU)--O -1.501055 5.902158 11 (SGG)--O -0.166475 0.317321 12 (SGU)--V 0.004775 0.133807 13 (PIU)--V 0.028656 0.074253 14 (PIU)--V 0.028656 0.074253 15 (SGG)--V 0.041094 0.093387 16 (PIG)--V 0.056302 0.071760 17 (PIG)--V 0.056302 0.071760 18 (SGU)--V 0.070449 0.226641 19 (SGG)--V 0.116522 0.214174 20 (PIU)--V 0.149057 0.370600 21 (PIU)--V 0.149057 0.370600 22 (SGG)--V 0.160760 0.443859 23 (SGU)--V 0.174544 0.310118 24 (PIG)--V 0.194384 0.434186 25 (PIG)--V 0.194384 0.434186 26 (DLTG)--V 0.260361 0.314289 27 (DLTG)--V 0.260361 0.314289 28 (SGU)--V 0.264832 0.444234 29 (PIU)--V 0.281541 0.353364 30 (PIU)--V 0.281541 0.353364 31 (DLTU)--V 0.323040 0.380449 32 (DLTU)--V 0.323040 0.380449 33 (SGG)--V 0.369175 0.529643 34 (PIG)--V 0.423816 0.516483 35 (PIG)--V 0.423816 0.516483 36 (SGU)--V 0.773524 0.948733 Total kinetic energy from orbitals= 3.237631256312D+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 Na(23) 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 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 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Mar 26 00:03:06 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\Na2\LOOS\26-Mar-2019\0\\ #p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Na\Na,1,3.0149584\\Vers ion=ES64L-G09RevD.01\State=1-SGG\HF=-323.7040564\MP2=-323.7213165\MP3= -323.7266682\PUHF=-323.7040564\PMP2-0=-323.7213165\MP4SDQ=-323.7288074 \CCSD=-323.7304327\CCSD(T)=-323.7304327\RMSD=4.304e-09\PG=D*H [C*(Na1. Na1)]\\@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 0 minutes 3.4 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 26 00:03:06 2019.