Entering Gaussian System, Link 0=g09 Input=Na.inp Output=Na.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43350/Gau-34384.inp" -scrdir="/mnt/beegfs/tmpdir/43350/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34385. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 5-Apr-2019 ****************************************** ----------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint ----------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 15:07:55 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Na NAtoms= 1 NQM= 1 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 IAtWgt= 23 AtmWgt= 22.9897697 NucSpn= 3 AtZEff= 0.0000000 NQMom= 10.4000000 NMagM= 2.2175200 AtZNuc= 11.0000000 Leave Link 101 at Fri Apr 5 15:07:55 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 --------------------------------------------------------------------- Stoichiometry Na(2) Framework group OH[O(Na)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 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 0.000000 --------------------------------------------------------------------- Leave Link 202 at Fri Apr 5 15:07:55 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 13 primitive shells out of 69 were deleted. AO basis set (Overlap normalization): Atom Na1 Shell 1 S 12 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.4230000000D+06 0.1806633663D-04 0.6334000000D+05 0.1404653610D-03 0.1441000000D+05 0.7386234306D-03 0.4077000000D+04 0.3112606613D-02 0.1328000000D+04 0.1121093439D-01 0.4786000000D+03 0.3529193050D-01 0.1862000000D+03 0.9601527433D-01 0.7692000000D+02 0.2137976842D+00 0.3332000000D+02 0.3488089869D+00 0.1500000000D+02 0.3247361511D+00 0.6869000000D+01 0.1126787738D+00 0.2683000000D+01 0.6708051710D-02 Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.1441000000D+05 0.1412362109D-05 0.1328000000D+04 -0.1329351083D-05 0.4786000000D+03 -0.2421566066D-03 0.1862000000D+03 -0.1498404072D-02 0.7692000000D+02 -0.9903755099D-02 0.3332000000D+02 -0.3757682336D-01 0.1500000000D+02 -0.1008063813D+00 0.6869000000D+01 -0.1978746630D-01 0.2683000000D+01 0.4137681560D+00 0.1109000000D+01 0.6841266772D+00 Atom Na1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.1328000000D+04 0.3268366361D-05 0.4786000000D+03 -0.8866438771D-05 0.7692000000D+02 -0.2997176206D-03 0.3332000000D+02 -0.5982616368D-03 0.1500000000D+02 -0.2569340336D-02 0.6869000000D+01 0.9374788683D-03 0.2683000000D+01 -0.1634511811D-02 0.1109000000D+01 -0.2472541237D-01 0.6015000000D-01 0.1007247249D+01 Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.4540000000D+00 0.1000000000D+01 Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.2382000000D-01 0.1000000000D+01 Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 0.7416600000D-02 0.1000000000D+01 Atom Na1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 0.2433000000D+03 0.2245300678D-02 0.5739000000D+02 0.1741063875D-01 0.1810000000D+02 0.7746117816D-01 0.6575000000D+01 0.2192470596D+00 0.2521000000D+01 0.3787666021D+00 0.9607000000D+00 0.3952199963D+00 0.3512000000D+00 0.1605649911D+00 Atom Na1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 0.5739000000D+02 -0.1016218231D-03 0.1810000000D+02 -0.4568732466D-03 0.6575000000D+01 -0.4473652440D-02 0.2521000000D+01 -0.5107454228D-02 0.9607000000D+00 -0.3275057616D-01 0.3512000000D+00 -0.1846024484D-01 0.9827000000D-01 0.1019243986D+01 Atom Na1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 0.3734000000D-01 0.1000000000D+01 Atom Na1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 0.1500000000D-01 0.1000000000D+01 Atom Na1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 0.7416600000D-02 0.1000000000D+01 Atom Na1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 0.1367000000D+00 0.1000000000D+01 Atom Na1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 0.6360000000D-01 0.1000000000D+01 Atom Na1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 0.2413344000D-01 0.1000000000D+01 Atom Na1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 0.1397000000D+00 0.1000000000D+01 Atom Na1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 0.7015854000D-01 0.1000000000D+01 There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 11 symmetry adapted cartesian basis functions of B2U symmetry. There are 11 symmetry adapted cartesian basis functions of B3U symmetry. There are 12 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. 50 basis functions, 123 primitive gaussians, 59 cartesian basis functions 6 alpha electrons 5 beta electrons nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Fri Apr 5 15:07:55 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= 50 RedAO= T EigKep= 8.75D-02 NBF= 12 3 3 3 2 9 9 9 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 3 3 2 9 9 9 Leave Link 302 at Fri Apr 5 15:07:56 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 15:07:56 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 7.42D-03 ExpMax= 4.23D+05 ExpMxC= 1.33D+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= -161.634074843327 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (A1G) The electronic state of the initial guess is 2-A1G. Leave Link 401 at Fri Apr 5 15:07:57 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2834187. IVT= 30549 IEndB= 30549 NGot= 33554432 MDV= 33302248 LenX= 33302248 LenY= 33298326 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= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -161.846857863656 DIIS: error= 6.87D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -161.846857863656 IErMin= 1 ErrMin= 6.87D-02 ErrMax= 6.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-02 BMatP= 3.11D-02 IDIUse=3 WtCom= 3.13D-01 WtEn= 6.87D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.077 Goal= None Shift= 0.000 GapD= 0.077 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.03D-03 MaxDP=5.95D-02 OVMax= 2.21D-02 Cycle 2 Pass 1 IDiag 1: E= -161.849626457718 Delta-E= -0.002768594062 Rises=F Damp=T DIIS: error= 5.14D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -161.849626457718 IErMin= 2 ErrMin= 5.14D-02 ErrMax= 5.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 3.11D-02 IDIUse=3 WtCom= 4.86D-01 WtEn= 5.14D-01 Coeff-Com: -0.294D+01 0.394D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.143D+01 0.243D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.49D-03 MaxDP=4.39D-02 DE=-2.77D-03 OVMax= 4.34D-02 Cycle 3 Pass 1 IDiag 1: E= -161.857788592106 Delta-E= -0.008162134388 Rises=F Damp=F DIIS: error= 2.73D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -161.857788592106 IErMin= 3 ErrMin= 2.73D-03 ErrMax= 2.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-05 BMatP= 1.73D-02 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.73D-02 Coeff-Com: -0.158D+01 0.212D+01 0.464D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.154D+01 0.206D+01 0.479D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=8.59D-04 MaxDP=3.20D-02 DE=-8.16D-03 OVMax= 1.61D-02 Cycle 4 Pass 1 IDiag 1: E= -161.857933353629 Delta-E= -0.000144761523 Rises=F Damp=F DIIS: error= 1.47D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -161.857933353629 IErMin= 4 ErrMin= 1.47D-03 ErrMax= 1.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 5.39D-05 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02 Coeff-Com: -0.404D+00 0.535D+00-0.869D+00 0.174D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.398D+00 0.527D+00-0.856D+00 0.173D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.79D-04 MaxDP=3.12D-02 DE=-1.45D-04 OVMax= 1.47D-02 Cycle 5 Pass 1 IDiag 1: E= -161.857993436016 Delta-E= -0.000060082387 Rises=F Damp=F DIIS: error= 3.51D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -161.857993436016 IErMin= 5 ErrMin= 3.51D-04 ErrMax= 3.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-07 BMatP= 1.52D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.51D-03 Coeff-Com: -0.454D-01 0.613D-01-0.427D-01-0.238D+00 0.127D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.453D-01 0.611D-01-0.425D-01-0.237D+00 0.126D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.57D-04 MaxDP=1.06D-02 DE=-6.01D-05 OVMax= 4.90D-03 Cycle 6 Pass 1 IDiag 1: E= -161.857997990485 Delta-E= -0.000004554469 Rises=F Damp=F DIIS: error= 3.60D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -161.857997990485 IErMin= 6 ErrMin= 3.60D-05 ErrMax= 3.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 9.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.990D-02-0.133D-01 0.905D-02 0.189D-01-0.276D+00 0.125D+01 Coeff: 0.990D-02-0.133D-01 0.905D-02 0.189D-01-0.276D+00 0.125D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.47D-05 MaxDP=1.46D-03 DE=-4.55D-06 OVMax= 6.40D-04 Cycle 7 Pass 1 IDiag 1: E= -161.857998034599 Delta-E= -0.000000044115 Rises=F Damp=F DIIS: error= 8.00D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -161.857998034599 IErMin= 7 ErrMin= 8.00D-06 ErrMax= 8.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-10 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-02 0.191D-02-0.882D-03 0.149D-02 0.394D-01-0.138D+00 Coeff-Com: 0.110D+01 Coeff: -0.142D-02 0.191D-02-0.882D-03 0.149D-02 0.394D-01-0.138D+00 Coeff: 0.110D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.77D-06 MaxDP=2.85D-04 DE=-4.41D-08 OVMax= 1.27D-04 Cycle 8 Pass 1 IDiag 1: E= -161.857998036518 Delta-E= -0.000000001919 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -161.857998036518 IErMin= 8 ErrMin= 1.15D-06 ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-12 BMatP= 4.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-04 0.174D-04-0.434D-04-0.350D-04-0.878D-03-0.163D-02 Coeff-Com: 0.667D-01 0.936D+00 Coeff: -0.132D-04 0.174D-04-0.434D-04-0.350D-04-0.878D-03-0.163D-02 Coeff: 0.667D-01 0.936D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=8.66D-07 MaxDP=3.63D-05 DE=-1.92D-09 OVMax= 1.64D-05 Cycle 9 Pass 1 IDiag 1: E= -161.857998036562 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 8.26D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -161.857998036562 IErMin= 9 ErrMin= 8.26D-09 ErrMax= 8.26D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-16 BMatP= 9.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-05 0.137D-05-0.526D-06-0.109D-04 0.125D-03-0.446D-03 Coeff-Com: -0.402D-02-0.451D-01 0.105D+01 Coeff: -0.100D-05 0.137D-05-0.526D-06-0.109D-04 0.125D-03-0.446D-03 Coeff: -0.402D-02-0.451D-01 0.105D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.98D-09 MaxDP=2.09D-07 DE=-4.34D-11 OVMax= 9.36D-08 SCF Done: E(ROHF) = -161.857998037 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 1.618565229865D+02 PE=-3.897304103939D+02 EE= 6.601588937084D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Fri Apr 5 15:07:58 2019, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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 = 0.5000 = 0.7500 S= 0.5000 ExpMin= 7.42D-03 ExpMax= 4.23D+05 ExpMxC= 1.33D+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 DSYEVD-2 returned Info= 101 IAlg= 4 N= 50 NDim= 50 NE2= 670683 trying DSYEV. Largest valence mixing into a core orbital is 2.86D-05 Largest core mixing into a valence orbital is 1.38D-05 Largest valence mixing into a core orbital is 2.84D-05 Largest core mixing into a valence orbital is 1.36D-05 Range of M.O.s used for correlation: 2 50 NBasis= 50 NAE= 6 NBE= 5 NFC= 1 NFV= 0 NROrb= 49 NOA= 5 NOB= 4 NVA= 44 NVB= 45 Singles contribution to E2= -0.3162104209D-04 Leave Link 801 at Fri Apr 5 15:07:59 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 5 LenV= 33260064 LASXX= 34791 LTotXX= 34791 LenRXX= 34791 LTotAB= 38311 MaxLAS= 433650 LenRXY= 433650 NonZer= 470400 LenScr= 1310720 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1779161 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 5. (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= 33260064 LASXX= 28111 LTotXX= 28111 LenRXX= 346920 LTotAB= 24708 MaxLAS= 346920 LenRXY= 24708 NonZer= 376320 LenScr= 1048576 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1420204 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 = 0.4238306452D-03 E2= -0.1606933696D-02 alpha-beta T2 = 0.1624752116D-02 E2= -0.8331237462D-02 beta-beta T2 = 0.2014696353D-03 E2= -0.9855272656D-03 ANorm= 0.1001132918D+01 E2 = -0.1095531947D-01 EUMP2 = -0.16186895335603D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.16185799804D+03 E(PMP2)= -0.16186895336D+03 Leave Link 804 at Fri Apr 5 15:08:01 2019, MaxMem= 33554432 cpu: 1.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2763196. 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= 1275 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= 56 NAB= 20 NAA= 10 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. MP4(R+Q)= 0.56076471D-03 Maximum subspace dimension= 5 Norm of the A-vectors is 3.1123675D-04 conv= 1.00D-05. RLE energy= -0.0109534963 E3= -0.55880622D-03 EROMP3= -0.16186951216D+03 E4(SDQ)= -0.36819042D-03 ROMP4(SDQ)= -0.16186988035D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.10953496E-01 E(Corr)= -161.86895153 NORM(A)= 0.10011325D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 3.0278367D-02 conv= 1.00D-05. RLE energy= -0.0109612507 DE(Corr)= -0.11501431E-01 E(CORR)= -161.86949947 Delta=-5.48D-04 NORM(A)= 0.10011342D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 2.9896357D-02 conv= 1.00D-05. RLE energy= -0.0108547218 DE(Corr)= -0.11506308E-01 E(CORR)= -161.86950434 Delta=-4.88D-06 NORM(A)= 0.10011113D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 3.3245583D-02 conv= 1.00D-05. RLE energy= -0.0117275257 DE(Corr)= -0.11459861E-01 E(CORR)= -161.86945790 Delta= 4.64D-05 NORM(A)= 0.10014031D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 6.1811374D-03 conv= 1.00D-05. RLE energy= -0.0115566354 DE(Corr)= -0.11839650E-01 E(CORR)= -161.86983769 Delta=-3.80D-04 NORM(A)= 0.10013290D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.1643240D-02 conv= 1.00D-05. RLE energy= -0.0119278476 DE(Corr)= -0.11764024E-01 E(CORR)= -161.86976206 Delta= 7.56D-05 NORM(A)= 0.10015092D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 5.5556856D-05 conv= 1.00D-05. RLE energy= -0.0119277394 DE(Corr)= -0.11928079E-01 E(CORR)= -161.86992612 Delta=-1.64D-04 NORM(A)= 0.10015090D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 7.3332919D-06 conv= 1.00D-05. RLE energy= -0.0119277288 DE(Corr)= -0.11927740E-01 E(CORR)= -161.86992578 Delta= 3.39D-07 NORM(A)= 0.10015090D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.7132846D-06 conv= 1.00D-05. RLE energy= -0.0119277298 DE(Corr)= -0.11927725E-01 E(CORR)= -161.86992576 Delta= 1.50D-08 NORM(A)= 0.10015090D+01 CI/CC converged in 9 iterations to DelEn= 1.50D-08 Conv= 1.00D-07 ErrA1= 1.71D-06 Conv= 1.00D-05 Largest amplitude= 1.29D-02 Time for triples= 144.01 seconds. T4(CCSD)= -0.26085614D-03 T5(CCSD)= 0.21230136D-04 CCSD(T)= -0.16187016539D+03 Discarding MO integrals. Leave Link 913 at Fri Apr 5 15:23:18 2019, MaxMem= 33554432 cpu: 148.9 (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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (?A) (?A) (?A) (?A) (?A) (A2U) (?A) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G) (EG) (?A) (?A) (?A) (?A) (?A) (?A) (A2U) (A1G) The electronic state is 2-A1G. Alpha occ. eigenvalues -- -40.48005 -2.80069 -1.51970 -1.51970 -1.51970 Alpha occ. eigenvalues -- -0.18212 Alpha virt. eigenvalues -- 0.01103 0.01103 0.01103 0.01909 0.03433 Alpha virt. eigenvalues -- 0.03433 0.03433 0.07117 0.07117 0.07117 Alpha virt. eigenvalues -- 0.07117 0.07117 0.10664 0.10664 0.10664 Alpha virt. eigenvalues -- 0.13984 0.22544 0.22544 0.22544 0.22544 Alpha virt. eigenvalues -- 0.22544 0.26950 0.26950 0.26950 0.26950 Alpha virt. eigenvalues -- 0.26950 0.26950 0.26950 0.33711 0.33711 Alpha virt. eigenvalues -- 0.33711 0.57370 0.57370 0.57370 0.57370 Alpha virt. eigenvalues -- 0.57370 0.73782 0.73782 0.73782 0.73782 Alpha virt. eigenvalues -- 0.73782 0.73782 0.73782 1.75227 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -40.48005 -2.80069 -1.51970 -1.51970 -1.51970 1 1 Na 1S 0.99975 -0.24542 0.00000 0.00000 0.00000 2 2S 0.00088 0.82074 0.00000 0.00000 0.00000 3 3S -0.00001 0.00450 0.00000 0.00000 0.00000 4 4S 0.00021 0.24512 0.00000 0.00000 0.00000 5 5S 0.00000 -0.00208 0.00000 0.00000 0.00000 6 6S 0.00000 0.00057 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 0.99939 8 7PY 0.00000 0.00000 0.00000 0.99939 0.00000 9 7PZ 0.00000 0.00000 0.99939 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00210 11 8PY 0.00000 0.00000 0.00000 0.00210 0.00000 12 8PZ 0.00000 0.00000 0.00210 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00259 14 9PY 0.00000 0.00000 0.00000 0.00259 0.00000 15 9PZ 0.00000 0.00000 0.00259 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 -0.00183 17 10PY 0.00000 0.00000 0.00000 -0.00183 0.00000 18 10PZ 0.00000 0.00000 -0.00183 0.00000 0.00000 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00077 20 11PY 0.00000 0.00000 0.00000 0.00077 0.00000 21 11PZ 0.00000 0.00000 0.00077 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--O (T1U)--V (T1U)--V (T1U)--V (A1G)--V Eigenvalues -- -0.18212 0.01103 0.01103 0.01103 0.01909 1 1 Na 1S 0.03686 0.00000 0.00000 0.00000 -0.00638 2 2S -0.14666 0.00000 0.00000 0.00000 0.04034 3 3S 0.62448 0.00000 0.00000 0.00000 0.14952 4 4S -0.15908 0.00000 0.00000 0.00000 0.02219 5 5S 0.46962 0.00000 0.00000 0.00000 -1.30473 6 6S 0.00477 0.00000 0.00000 0.00000 1.66915 7 7PX 0.00000 0.00000 0.00000 -0.02194 0.00000 8 7PY 0.00000 -0.02194 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 -0.02194 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 -0.01025 0.00000 11 8PY 0.00000 -0.01025 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 -0.01025 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 0.26417 0.00000 14 9PY 0.00000 0.26417 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.26417 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 -0.62822 0.00000 17 10PY 0.00000 -0.62822 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 -0.62822 0.00000 0.00000 19 11PX 0.00000 0.00000 0.00000 1.39847 0.00000 20 11PY 0.00000 1.39847 0.00000 0.00000 0.00000 21 11PZ 0.00000 0.00000 1.39847 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (T1U)--V (T1U)--V (T1U)--V (EG)--V (EG)--V Eigenvalues -- 0.03433 0.03433 0.03433 0.07117 0.07117 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00000 -0.05559 0.00000 0.00000 8 7PY -0.05559 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.00000 -0.05559 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00000 0.15843 0.00000 0.00000 11 8PY 0.15843 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.15843 0.00000 0.00000 0.00000 13 9PX 0.00000 0.00000 -0.27531 0.00000 0.00000 14 9PY -0.27531 0.00000 0.00000 0.00000 0.00000 15 9PZ 0.00000 -0.27531 0.00000 0.00000 0.00000 16 10PX 0.00000 0.00000 2.18276 0.00000 0.00000 17 10PY 2.18276 0.00000 0.00000 0.00000 0.00000 18 10PZ 0.00000 2.18276 0.00000 0.00000 0.00000 19 11PX 0.00000 0.00000 -1.63211 0.00000 0.00000 20 11PY -1.63211 0.00000 0.00000 0.00000 0.00000 21 11PZ 0.00000 -1.63211 0.00000 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.04808 0.10897 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.10897 -0.04808 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00000 0.00000 -0.13363 -0.30287 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 -0.30287 0.13363 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 0.00000 0.47321 1.07248 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 1.07248 -0.47321 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (T2G)--V (T2G)--V (T2G)--V (T1U)--V (T1U)--V Eigenvalues -- 0.07117 0.07117 0.07117 0.10664 0.10664 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 0.09714 8 7PY 0.00000 0.00000 0.00000 0.09714 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 0.15808 11 8PY 0.00000 0.00000 0.00000 0.15808 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 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0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 16F-1 0.00000 47 16F+2 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Na 1S 1.99999 1.00000 1.00000 0.00000 2 2S 1.58031 0.79420 0.78611 0.00809 3 3S 0.57573 0.57433 0.00140 0.57293 4 4S 0.39791 0.18509 0.21282 -0.02773 5 5S 0.44283 0.44321 -0.00037 0.44358 6 6S 0.00322 0.00317 0.00004 0.00313 7 7PX 1.99877 0.99938 0.99938 0.00000 8 7PY 1.99877 0.99938 0.99938 0.00000 9 7PZ 1.99877 0.99938 0.99938 0.00000 10 8PX 0.00085 0.00042 0.00042 0.00000 11 8PY 0.00085 0.00042 0.00042 0.00000 12 8PZ 0.00085 0.00042 0.00042 0.00000 13 9PX 0.00048 0.00024 0.00024 0.00000 14 9PY 0.00048 0.00024 0.00024 0.00000 15 9PZ 0.00048 0.00024 0.00024 0.00000 16 10PX -0.00012 -0.00006 -0.00006 0.00000 17 10PY -0.00012 -0.00006 -0.00006 0.00000 18 10PZ -0.00012 -0.00006 -0.00006 0.00000 19 11PX 0.00002 0.00001 0.00001 0.00000 20 11PY 0.00002 0.00001 0.00001 0.00000 21 11PZ 0.00002 0.00001 0.00001 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 Na 11.000000 Atomic-Atomic Spin Densities. 1 1 Na 1.000000 Mulliken charges and spin densities: 1 2 1 Na 0.000000 1.000000 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Na 0.000000 1.000000 Electronic spatial extent (au): = 27.1719 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= -12.1824 YY= -12.1824 ZZ= -12.1824 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= -57.3974 YYYY= -57.3974 ZZZZ= -57.3974 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -19.1325 XXZZ= -19.1325 YYZZ= -19.1325 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-3.897304103916D+02 KE= 1.618565229865D+02 Symmetry AG KE= 1.265036488314D+02 Symmetry B1G KE= 2.899779405359D-61 Symmetry B2G KE= 2.369447467932D-61 Symmetry B3G KE= 3.577092432441D-61 Symmetry AU KE= 1.176005057372D-61 Symmetry B1U KE= 1.178429138505D+01 Symmetry B2U KE= 1.178429138505D+01 Symmetry B3U KE= 1.178429138505D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -40.480049 56.275097 2 (A1G)--O -2.800687 6.842945 3 (T1U)--O -1.519698 5.892146 4 (T1U)--O -1.519698 5.892146 5 (T1U)--O -1.519698 5.892146 6 (A1G)--O -0.182116 0.267565 7 (T1U)--V 0.011031 0.019476 8 (T1U)--V 0.011031 0.019476 9 (T1U)--V 0.011031 0.019476 10 (A1G)--V 0.019092 0.032551 11 (T1U)--V 0.034331 0.076839 12 (T1U)--V 0.034331 0.076839 13 (T1U)--V 0.034331 0.076839 14 (EG)--V 0.071172 0.076953 15 (EG)--V 0.071172 0.076953 16 (T2G)--V 0.071172 0.076953 17 (T2G)--V 0.071172 0.076953 18 (T2G)--V 0.071172 0.076953 19 (T1U)--V 0.106641 0.192946 20 (T1U)--V 0.106641 0.192946 21 (T1U)--V 0.106641 0.192946 22 (A1G)--V 0.139840 0.376773 23 (EG)--V 0.225444 0.259286 24 (EG)--V 0.225444 0.259286 25 (T2G)--V 0.225444 0.259286 26 (T2G)--V 0.225444 0.259286 27 (T2G)--V 0.225444 0.259286 28 V 0.269495 0.283908 29 V 0.269495 0.283908 30 V 0.269495 0.283908 31 V 0.269495 0.283908 32 V 0.269495 0.283908 33 (A2U)--V 0.269495 0.283908 34 V 0.269495 0.283908 35 (T1U)--V 0.337112 0.730128 36 (T1U)--V 0.337112 0.730128 37 (T1U)--V 0.337112 0.730128 38 (EG)--V 0.573698 0.694523 39 (T2G)--V 0.573698 0.694523 40 (T2G)--V 0.573698 0.694523 41 (T2G)--V 0.573698 0.694523 42 (EG)--V 0.573698 0.694523 43 V 0.737824 0.811222 44 V 0.737824 0.811222 45 V 0.737824 0.811222 46 V 0.737824 0.811222 47 V 0.737824 0.811222 48 V 0.737824 0.811222 49 (A2U)--V 0.737824 0.811222 50 (A1G)--V 1.752268 5.937311 Total kinetic energy from orbitals= 1.621240877615D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Na(23) 0.52536 621.51726 221.77281 207.31584 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 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 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 15:23:19 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVTZ\Na1(2)\LOOS\05-Apr- 2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfpr int\\G2\\0,2\Na\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.857998\M P2=-161.8689534\MP3=-161.8695122\PUHF=-161.857998\PMP2-0=-161.8689534\ MP4SDQ=-161.8698804\CCSD=-161.8699258\CCSD(T)=-161.8701654\RMSD=4.984e -09\PG=OH [O(Na1)]\\@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 2 minutes 32.8 seconds. File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 15:23:19 2019.