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/41754/Gau-875.inp" -scrdir="/mnt/beegfs/tmpdir/41754/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 876. 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 27-Mar-2019 ****************************************** ------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint ------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=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 Wed Mar 27 20:15:45 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 Wed Mar 27 20:15:45 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 Wed Mar 27 20:15:45 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 26 primitive shells out of 130 were deleted. AO basis set (Overlap normalization): Atom Na1 Shell 1 S 12 bf 1 - 1 0.000000000000 0.000000000000 2.848722839022 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 2.848722839022 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 2.848722839022 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 2.848722839022 0.4540000000D+00 0.1000000000D+01 Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.848722839022 0.2382000000D-01 0.1000000000D+01 Atom Na1 Shell 6 P 7 bf 6 - 8 0.000000000000 0.000000000000 2.848722839022 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 7 P 7 bf 9 - 11 0.000000000000 0.000000000000 2.848722839022 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 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 2.848722839022 0.3734000000D-01 0.1000000000D+01 Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 2.848722839022 0.1500000000D-01 0.1000000000D+01 Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 2.848722839022 0.1367000000D+00 0.1000000000D+01 Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 2.848722839022 0.6360000000D-01 0.1000000000D+01 Atom Na1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 2.848722839022 0.1397000000D+00 0.1000000000D+01 Atom Na2 Shell 13 S 12 bf 35 - 35 0.000000000000 0.000000000000 -2.848722839022 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 Na2 Shell 14 S 10 bf 36 - 36 0.000000000000 0.000000000000 -2.848722839022 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 Na2 Shell 15 S 9 bf 37 - 37 0.000000000000 0.000000000000 -2.848722839022 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 Na2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -2.848722839022 0.4540000000D+00 0.1000000000D+01 Atom Na2 Shell 17 S 1 bf 39 - 39 0.000000000000 0.000000000000 -2.848722839022 0.2382000000D-01 0.1000000000D+01 Atom Na2 Shell 18 P 7 bf 40 - 42 0.000000000000 0.000000000000 -2.848722839022 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 Na2 Shell 19 P 7 bf 43 - 45 0.000000000000 0.000000000000 -2.848722839022 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 Na2 Shell 20 P 1 bf 46 - 48 0.000000000000 0.000000000000 -2.848722839022 0.3734000000D-01 0.1000000000D+01 Atom Na2 Shell 21 P 1 bf 49 - 51 0.000000000000 0.000000000000 -2.848722839022 0.1500000000D-01 0.1000000000D+01 Atom Na2 Shell 22 D 1 bf 52 - 56 0.000000000000 0.000000000000 -2.848722839022 0.1367000000D+00 0.1000000000D+01 Atom Na2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 -2.848722839022 0.6360000000D-01 0.1000000000D+01 Atom Na2 Shell 24 F 1 bf 62 - 68 0.000000000000 0.000000000000 -2.848722839022 0.1397000000D+00 0.1000000000D+01 There are 18 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 18 symmetry adapted cartesian basis functions of B1U symmetry. There are 9 symmetry adapted cartesian basis functions of B2U symmetry. There are 9 symmetry adapted cartesian basis functions of B3U symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 68 basis functions, 206 primitive gaussians, 78 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 Wed Mar 27 20:15:45 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. One-electron integral symmetry used in STVInt NBasis= 68 RedAO= T EigKep= 1.69D-03 NBF= 15 3 8 8 3 15 8 8 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 15 3 8 8 3 15 8 8 Leave Link 302 at Wed Mar 27 20:15:45 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 20:15:45 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.50D-02 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= -323.319947723979 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (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) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (PHIU) (PHIU) (DLTU) (DLTU) (DLTG) (DLTG) (PHIG) (PHIG) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Leave Link 401 at Wed Mar 27 20:15:46 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=4819144. IVT= 38098 IEndB= 38098 NGot= 33554432 MDV= 32790873 LenX= 32790873 LenY= 32784348 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -323.686703236245 DIIS: error= 5.44D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -323.686703236245 IErMin= 1 ErrMin= 5.44D-02 ErrMax= 5.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-02 BMatP= 6.74D-02 IDIUse=3 WtCom= 4.56D-01 WtEn= 5.44D-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=5.21D-03 MaxDP=7.56D-02 OVMax= 6.96D-02 Cycle 2 Pass 1 IDiag 1: E= -323.700034018761 Delta-E= -0.013330782517 Rises=F Damp=T DIIS: error= 2.70D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -323.700034018761 IErMin= 2 ErrMin= 2.70D-02 ErrMax= 2.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-02 BMatP= 6.74D-02 IDIUse=3 WtCom= 7.30D-01 WtEn= 2.70D-01 Coeff-Com: -0.988D+00 0.199D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.721D+00 0.172D+01 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=2.86D-03 MaxDP=4.93D-02 DE=-1.33D-02 OVMax= 2.33D-02 Cycle 3 Pass 1 IDiag 1: E= -323.714434246658 Delta-E= -0.014400227897 Rises=F Damp=F DIIS: error= 1.25D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -323.714434246658 IErMin= 3 ErrMin= 1.25D-03 ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-05 BMatP= 1.68D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02 Coeff-Com: 0.334D+00-0.677D+00 0.134D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.330D+00-0.669D+00 0.134D+01 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=5.30D-04 MaxDP=1.36D-02 DE=-1.44D-02 OVMax= 1.44D-02 Cycle 4 Pass 1 IDiag 1: E= -323.714554321247 Delta-E= -0.000120074589 Rises=F Damp=F DIIS: error= 1.89D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -323.714554321247 IErMin= 4 ErrMin= 1.89D-04 ErrMax= 1.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-07 BMatP= 1.71D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03 Coeff-Com: -0.882D-01 0.180D+00-0.463D+00 0.137D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.880D-01 0.179D+00-0.462D+00 0.137D+01 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.48D-04 MaxDP=3.79D-03 DE=-1.20D-04 OVMax= 3.56D-03 Cycle 5 Pass 1 IDiag 1: E= -323.714559793710 Delta-E= -0.000005472463 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -323.714559793710 IErMin= 5 ErrMin= 1.59D-05 ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-09 BMatP= 6.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.798D-02-0.163D-01 0.440D-01-0.181D+00 0.115D+01 Coeff: 0.798D-02-0.163D-01 0.440D-01-0.181D+00 0.115D+01 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=3.38D-04 DE=-5.47D-06 OVMax= 3.48D-04 Cycle 6 Pass 1 IDiag 1: E= -323.714559858896 Delta-E= -0.000000065186 Rises=F Damp=F DIIS: error= 5.33D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -323.714559858896 IErMin= 6 ErrMin= 5.33D-06 ErrMax= 5.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-10 BMatP= 6.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-02 0.532D-02-0.167D-01 0.826D-01-0.657D+00 0.159D+01 Coeff: -0.261D-02 0.532D-02-0.167D-01 0.826D-01-0.657D+00 0.159D+01 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=3.19D-06 MaxDP=6.85D-05 DE=-6.52D-08 OVMax= 1.36D-04 Cycle 7 Pass 1 IDiag 1: E= -323.714559865001 Delta-E= -0.000000006105 Rises=F Damp=F DIIS: error= 6.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -323.714559865001 IErMin= 7 ErrMin= 6.51D-07 ErrMax= 6.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-12 BMatP= 6.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.535D-03-0.109D-02 0.345D-02-0.186D-01 0.159D+00-0.441D+00 Coeff-Com: 0.130D+01 Coeff: 0.535D-03-0.109D-02 0.345D-02-0.186D-01 0.159D+00-0.441D+00 Coeff: 0.130D+01 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=3.27D-06 DE=-6.11D-09 OVMax= 1.43D-05 Cycle 8 Pass 1 IDiag 1: E= -323.714559865069 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 8.23D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -323.714559865069 IErMin= 8 ErrMin= 8.23D-08 ErrMax= 8.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-13 BMatP= 6.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-03 0.254D-03-0.781D-03 0.428D-02-0.367D-01 0.105D+00 Coeff-Com: -0.378D+00 0.131D+01 Coeff: -0.125D-03 0.254D-03-0.781D-03 0.428D-02-0.367D-01 0.105D+00 Coeff: -0.378D+00 0.131D+01 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=5.62D-08 MaxDP=9.63D-07 DE=-6.78D-11 OVMax= 1.98D-06 Cycle 9 Pass 1 IDiag 1: E= -323.714559865071 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.20D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -323.714559865071 IErMin= 9 ErrMin= 1.20D-08 ErrMax= 1.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-15 BMatP= 1.24D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.900D-05-0.182D-04 0.504D-04-0.273D-03 0.220D-02-0.729D-02 Coeff-Com: 0.333D-01-0.266D+00 0.124D+01 Coeff: 0.900D-05-0.182D-04 0.504D-04-0.273D-03 0.220D-02-0.729D-02 Coeff: 0.333D-01-0.266D+00 0.124D+01 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=8.72D-09 MaxDP=1.23D-07 DE=-1.88D-12 OVMax= 3.75D-07 SCF Done: E(ROHF) = -323.714559865 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 1.9999 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 3.237493536632D+02 PE=-8.222639737682D+02 EE= 1.535624729354D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 20:15:46 2019, MaxMem= 33554432 cpu: 0.6 (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= 1.50D-02 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 Largest valence mixing into a core orbital is 2.84D-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 1.38D-05 Range of M.O.s used for correlation: 3 68 NBasis= 68 NAE= 11 NBE= 11 NFC= 2 NFV= 0 NROrb= 66 NOA= 9 NOB= 9 NVA= 57 NVB= 57 **** Warning!!: The largest alpha MO coefficient is 0.10678292D+02 **** Warning!!: The largest beta MO coefficient is 0.10678292D+02 Singles contribution to E2= -0.8437997359D-16 Leave Link 801 at Wed Mar 27 20:15:47 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= 4 MOrb= 9 LenV= 33194573 LASXX= 149598 LTotXX= 149598 LenRXX= 310920 LTotAB= 161322 MaxLAS= 1029402 LenRXY= 0 NonZer= 460518 LenScr= 1310720 LnRSAI= 1029402 LnScr1= 2162688 LExtra= 0 Total= 4813730 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 9. (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= 9 LenV= 33194573 LASXX= 149598 LTotXX= 149598 LenRXX= 269386 LTotAB= 119788 MaxLAS= 1029402 LenRXY= 0 NonZer= 418984 LenScr= 1179648 LnRSAI= 1029402 LnScr1= 2162688 LExtra= 0 Total= 4641124 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 9. (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 = 0.7639814001D-03 E2= -0.3114507741D-02 alpha-beta T2 = 0.3732376361D-01 E2= -0.3789810483D-01 beta-beta T2 = 0.7639814001D-03 E2= -0.3114507741D-02 ANorm= 0.1019240760D+01 E2 = -0.4412712031D-01 EUMP2 = -0.32375868698538D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.32371455987D+03 E(PMP2)= -0.32375868699D+03 Leave Link 804 at Wed Mar 27 20:15:49 2019, MaxMem= 33554432 cpu: 1.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 2 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=4702969. 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= 2346 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= 234 NAB= 81 NAA= 36 NBB= 36. DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. MP4(R+Q)= 0.62387500D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.1479062D-02 conv= 1.00D-05. RLE energy= -0.0433060399 E3= -0.54021019D-02 EROMP3= -0.32376408909D+03 E4(SDQ)= -0.25963280D-02 ROMP4(SDQ)= -0.32376668542D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.43290472E-01 E(Corr)= -323.75785034 NORM(A)= 0.10177266D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 1.4808986D-01 conv= 1.00D-05. RLE energy= -0.0440723063 DE(Corr)= -0.48498396E-01 E(CORR)= -323.76305826 Delta=-5.21D-03 NORM(A)= 0.10190719D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 1.3206484D-01 conv= 1.00D-05. RLE energy= -0.0468696531 DE(Corr)= -0.48926675E-01 E(CORR)= -323.76348654 Delta=-4.28D-04 NORM(A)= 0.10246376D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 9.6867538D-02 conv= 1.00D-05. RLE energy= -0.0528338490 DE(Corr)= -0.50194140E-01 E(CORR)= -323.76475401 Delta=-1.27D-03 NORM(A)= 0.10429195D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 1.1054815D-02 conv= 1.00D-05. RLE energy= -0.0541062364 DE(Corr)= -0.53194261E-01 E(CORR)= -323.76775413 Delta=-3.00D-03 NORM(A)= 0.10478716D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 8.0620512D-03 conv= 1.00D-05. RLE energy= -0.0535251593 DE(Corr)= -0.53817155E-01 E(CORR)= -323.76837702 Delta=-6.23D-04 NORM(A)= 0.10457037D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 7.7241754D-04 conv= 1.00D-05. RLE energy= -0.0535628795 DE(Corr)= -0.53541797E-01 E(CORR)= -323.76810166 Delta= 2.75D-04 NORM(A)= 0.10458836D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 2.2018901D-04 conv= 1.00D-05. RLE energy= -0.0535588640 DE(Corr)= -0.53559123E-01 E(CORR)= -323.76811899 Delta=-1.73D-05 NORM(A)= 0.10458805D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 8.4688630D-05 conv= 1.00D-05. RLE energy= -0.0535573295 DE(Corr)= -0.53558215E-01 E(CORR)= -323.76811808 Delta= 9.09D-07 NORM(A)= 0.10458746D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 3.2675287D-05 conv= 1.00D-05. RLE energy= -0.0535574576 DE(Corr)= -0.53557495E-01 E(CORR)= -323.76811736 Delta= 7.20D-07 NORM(A)= 0.10458743D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 1.0935670D-05 conv= 1.00D-05. RLE energy= -0.0535573584 DE(Corr)= -0.53557397E-01 E(CORR)= -323.76811726 Delta= 9.72D-08 NORM(A)= 0.10458740D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 4.7086386D-06 conv= 1.00D-05. RLE energy= -0.0535574137 DE(Corr)= -0.53557398E-01 E(CORR)= -323.76811726 Delta=-1.73D-10 NORM(A)= 0.10458742D+01 CI/CC converged in 12 iterations to DelEn=-1.73D-10 Conv= 1.00D-07 ErrA1= 4.71D-06 Conv= 1.00D-05 Largest amplitude= 9.63D-02 Time for triples= 83.23 seconds. T4(CCSD)= -0.10128206D-02 T5(CCSD)= 0.46624850D-04 CCSD(T)= -0.32376908346D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 20:29:31 2019, MaxMem= 33554432 cpu: 92.4 (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) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PHIU) (PHIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (PHIG) (PHIG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -40.46425 -40.46425 -2.78437 -2.78422 -1.50664 Alpha occ. eigenvalues -- -1.50505 -1.50505 -1.50471 -1.50471 -1.50440 Alpha occ. eigenvalues -- -0.16720 Alpha virt. eigenvalues -- 0.00269 0.02183 0.02183 0.03170 0.04094 Alpha virt. eigenvalues -- 0.04094 0.04991 0.08611 0.08611 0.08991 Alpha virt. eigenvalues -- 0.11695 0.12245 0.12245 0.12249 0.16780 Alpha virt. eigenvalues -- 0.16780 0.18886 0.19682 0.19682 0.21661 Alpha virt. eigenvalues -- 0.21661 0.26387 0.27733 0.27733 0.29679 Alpha virt. eigenvalues -- 0.30730 0.32146 0.32146 0.35319 0.35319 Alpha virt. eigenvalues -- 0.47921 0.50397 0.50397 0.51824 0.51824 Alpha virt. eigenvalues -- 0.55231 0.55231 0.55725 0.55725 0.56122 Alpha virt. eigenvalues -- 0.56305 0.56305 0.61475 0.61475 0.62541 Alpha virt. eigenvalues -- 0.62541 0.66217 0.68021 0.68857 0.68857 Alpha virt. eigenvalues -- 0.72737 0.72737 0.89190 0.89190 1.00162 Alpha virt. eigenvalues -- 1.84565 2.25719 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -40.46425 -40.46425 -2.78437 -2.78422 -1.50664 1 1 Na 1S 0.70693 0.70693 -0.17353 -0.17356 0.00100 2 2S 0.00062 0.00062 0.58024 0.58020 -0.00481 3 3S 0.00003 -0.00001 0.00224 0.00098 0.00055 4 4S 0.00014 0.00014 0.17334 0.17383 0.00141 5 5S 0.00000 0.00000 -0.00057 -0.00006 -0.00056 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00003 0.00003 0.00409 0.00412 0.70570 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ -0.00004 -0.00001 0.00061 0.00274 0.00322 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 -0.00078 -0.00145 0.00072 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00032 0.00035 -0.00010 18 10D 0 0.00001 0.00000 0.00011 -0.00132 0.00083 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00001 0.00000 0.00033 0.00012 -0.00088 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 -0.00001 0.00000 -0.00023 0.00059 -0.00002 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 35 2 Na 1S -0.70693 0.70693 -0.17353 0.17356 0.00100 36 2S -0.00062 0.00062 0.58024 -0.58020 -0.00481 37 3S -0.00003 -0.00001 0.00224 -0.00098 0.00055 38 4S -0.00014 0.00014 0.17334 -0.17383 0.00141 39 5S 0.00000 0.00000 -0.00057 0.00006 -0.00056 40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 6PZ 0.00003 -0.00003 -0.00409 0.00412 -0.70570 43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 7PZ -0.00004 0.00001 -0.00061 0.00274 -0.00322 46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 8PZ 0.00000 0.00000 0.00078 -0.00145 -0.00072 49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 9PZ 0.00000 0.00000 -0.00032 0.00035 0.00010 52 10D 0 -0.00001 0.00000 0.00011 0.00132 0.00083 53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 11D 0 -0.00001 0.00000 0.00033 -0.00012 -0.00088 58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 62 12F 0 -0.00001 0.00000 0.00023 0.00059 0.00002 63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 68 12F-3 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 -- -1.50505 -1.50505 -1.50471 -1.50471 -1.50440 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00143 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00571 3 3S 0.00000 0.00000 0.00000 0.00000 0.01560 4 4S 0.00000 0.00000 0.00000 0.00000 -0.00091 5 5S 0.00000 0.00000 0.00000 0.00000 -0.00177 6 6PX 0.00000 0.70646 0.70680 0.00000 0.00000 7 6PY 0.70646 0.00000 0.00000 0.70680 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.70731 9 7PX 0.00000 0.00207 0.00094 0.00000 0.00000 10 7PY 0.00207 0.00000 0.00000 0.00094 0.00000 11 7PZ 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0.00000 58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 8PX 0.00001 47 8PY 0.00000 0.00001 48 8PZ 0.00000 0.00000 0.00470 49 9PX 0.00000 0.00000 0.00000 0.00000 50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 9PZ 0.00000 0.00000 0.00011 0.00000 0.00000 52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 9PZ 0.00001 52 10D 0 0.00000 0.00018 53 10D+1 0.00000 0.00000 0.00001 54 10D-1 0.00000 0.00000 0.00000 0.00001 55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 11D 0 0.00000 0.00009 0.00000 0.00000 0.00000 58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 10D-2 0.00000 57 11D 0 0.00000 0.00009 58 11D+1 0.00000 0.00000 0.00000 59 11D-1 0.00000 0.00000 0.00000 0.00000 60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 11D-2 0.00000 62 12F 0 0.00000 0.00002 63 12F+1 0.00000 0.00000 0.00000 64 12F-1 0.00000 0.00000 0.00000 0.00000 65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 66 12F-2 0.00000 67 12F+3 0.00000 0.00000 68 12F-3 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 1.58094 0.79047 0.79047 0.00000 3 3S 0.48625 0.24312 0.24312 0.00000 4 4S 0.39725 0.19863 0.19863 0.00000 5 5S 0.47615 0.23808 0.23808 0.00000 6 6PX 1.99863 0.99932 0.99932 0.00000 7 6PY 1.99863 0.99932 0.99932 0.00000 8 6PZ 1.99838 0.99919 0.99919 0.00000 9 7PX 0.00089 0.00044 0.00044 0.00000 10 7PY 0.00089 0.00044 0.00044 0.00000 11 7PZ 0.01885 0.00943 0.00943 0.00000 12 8PX 0.00035 0.00017 0.00017 0.00000 13 8PY 0.00035 0.00017 0.00017 0.00000 14 8PZ 0.03665 0.01832 0.01832 0.00000 15 9PX -0.00004 -0.00002 -0.00002 0.00000 16 9PY -0.00004 -0.00002 -0.00002 0.00000 17 9PZ 0.00108 0.00054 0.00054 0.00000 18 10D 0 0.00205 0.00102 0.00102 0.00000 19 10D+1 0.00006 0.00003 0.00003 0.00000 20 10D-1 0.00006 0.00003 0.00003 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00194 0.00097 0.00097 0.00000 24 11D+1 0.00001 0.00000 0.00000 0.00000 25 11D-1 0.00001 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00047 0.00023 0.00023 0.00000 29 12F+1 0.00011 0.00005 0.00005 0.00000 30 12F-1 0.00011 0.00005 0.00005 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 35 2 Na 1S 1.99999 1.00000 1.00000 0.00000 36 2S 1.58094 0.79047 0.79047 0.00000 37 3S 0.48625 0.24312 0.24312 0.00000 38 4S 0.39725 0.19863 0.19863 0.00000 39 5S 0.47615 0.23808 0.23808 0.00000 40 6PX 1.99863 0.99932 0.99932 0.00000 41 6PY 1.99863 0.99932 0.99932 0.00000 42 6PZ 1.99838 0.99919 0.99919 0.00000 43 7PX 0.00089 0.00044 0.00044 0.00000 44 7PY 0.00089 0.00044 0.00044 0.00000 45 7PZ 0.01885 0.00943 0.00943 0.00000 46 8PX 0.00035 0.00017 0.00017 0.00000 47 8PY 0.00035 0.00017 0.00017 0.00000 48 8PZ 0.03665 0.01832 0.01832 0.00000 49 9PX -0.00004 -0.00002 -0.00002 0.00000 50 9PY -0.00004 -0.00002 -0.00002 0.00000 51 9PZ 0.00108 0.00054 0.00054 0.00000 52 10D 0 0.00205 0.00102 0.00102 0.00000 53 10D+1 0.00006 0.00003 0.00003 0.00000 54 10D-1 0.00006 0.00003 0.00003 0.00000 55 10D+2 0.00000 0.00000 0.00000 0.00000 56 10D-2 0.00000 0.00000 0.00000 0.00000 57 11D 0 0.00194 0.00097 0.00097 0.00000 58 11D+1 0.00001 0.00000 0.00000 0.00000 59 11D-1 0.00001 0.00000 0.00000 0.00000 60 11D+2 0.00000 0.00000 0.00000 0.00000 61 11D-2 0.00000 0.00000 0.00000 0.00000 62 12F 0 0.00047 0.00023 0.00023 0.00000 63 12F+1 0.00011 0.00005 0.00005 0.00000 64 12F-1 0.00011 0.00005 0.00005 0.00000 65 12F+2 0.00000 0.00000 0.00000 0.00000 66 12F-2 0.00000 0.00000 0.00000 0.00000 67 12F+3 0.00000 0.00000 0.00000 0.00000 68 12F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Na 10.593184 0.406816 2 Na 0.406816 10.593184 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): = 222.7272 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= -24.7922 YY= -24.7922 ZZ= -9.8558 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9788 YY= -4.9788 ZZ= 9.9577 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= -121.0245 YYYY= -121.0245 ZZZZ= -255.0570 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.3415 XXZZ= -69.3445 YYZZ= -69.3445 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.123758730448D+01 E-N=-8.222639739777D+02 KE= 3.237493536632D+02 Symmetry AG KE= 1.385657735069D+02 Symmetry B1G KE= 8.251389334352D-36 Symmetry B2G KE= 1.178898587097D+01 Symmetry B3G KE= 1.178898587097D+01 Symmetry AU KE= 4.412495444749D-35 Symmetry B1U KE= 1.380527221819D+02 Symmetry B2U KE= 1.177644311622D+01 Symmetry B3U KE= 1.177644311622D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -40.464245 56.275072 2 (SGG)--O -40.464245 56.275073 3 (SGG)--O -2.784368 6.841420 4 (SGU)--O -2.784218 6.843744 5 (SGG)--O -1.506638 5.874345 6 (PIU)--O -1.505049 5.888222 7 (PIU)--O -1.505049 5.888222 8 (PIG)--O -1.504712 5.894493 9 (PIG)--O -1.504712 5.894493 10 (SGU)--O -1.504405 5.907545 11 (SGG)--O -0.167195 0.292048 12 (SGU)--V 0.002691 0.111978 13 (PIU)--V 0.021830 0.056401 14 (PIU)--V 0.021830 0.056401 15 (SGG)--V 0.031696 0.064861 16 (PIG)--V 0.040936 0.049982 17 (PIG)--V 0.040936 0.049982 18 (SGU)--V 0.049913 0.140927 19 (PIU)--V 0.086106 0.166012 20 (PIU)--V 0.086106 0.166012 21 (SGG)--V 0.089913 0.221395 22 (SGU)--V 0.116954 0.141673 23 (PIG)--V 0.122454 0.188328 24 (PIG)--V 0.122454 0.188328 25 (SGG)--V 0.122485 0.280520 26 (DLTG)--V 0.167798 0.184967 27 (DLTG)--V 0.167798 0.184967 28 (SGU)--V 0.188857 0.420563 29 (PIU)--V 0.196818 0.230637 30 (PIU)--V 0.196818 0.230637 31 (DLTU)--V 0.216611 0.234236 32 (DLTU)--V 0.216611 0.234236 33 (SGG)--V 0.263874 0.422275 34 (PIG)--V 0.277332 0.299737 35 (PIG)--V 0.277332 0.299737 36 (SGU)--V 0.296794 0.530074 37 (SGG)--V 0.307304 0.563944 38 (PIU)--V 0.321459 0.671619 39 (PIU)--V 0.321459 0.671619 40 (PIG)--V 0.353191 0.738361 41 (PIG)--V 0.353191 0.738361 42 (SGU)--V 0.479212 0.892969 43 (PIU)--V 0.503971 0.614957 44 (PIU)--V 0.503971 0.614957 45 (DLTG)--V 0.518237 0.603540 46 (DLTG)--V 0.518237 0.603540 47 (PHIU)--V 0.552310 0.598919 48 (PHIU)--V 0.552310 0.598919 49 (DLTG)--V 0.557247 0.626462 50 (DLTG)--V 0.557247 0.626462 51 (SGG)--V 0.561218 0.688659 52 (DLTU)--V 0.563051 0.670523 53 (DLTU)--V 0.563051 0.670523 54 (PHIG)--V 0.614755 0.665251 55 (PHIG)--V 0.614755 0.665251 56 (PIG)--V 0.625405 0.734864 57 (PIG)--V 0.625405 0.734864 58 (SGG)--V 0.662168 0.892088 59 (SGU)--V 0.680214 0.777330 60 (PIU)--V 0.688574 0.760578 61 (PIU)--V 0.688574 0.760578 62 (DLTU)--V 0.727371 0.786448 63 (DLTU)--V 0.727371 0.786448 64 (PIG)--V 0.891905 1.045686 65 (PIG)--V 0.891905 1.045686 66 (SGU)--V 1.001618 1.872225 67 (SGG)--V 1.845650 5.995926 68 (SGU)--V 2.257193 6.099894 Total kinetic energy from orbitals= 3.237493536632D+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 Wed Mar 27 20:29:31 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\Na2\LOOS\27-Mar-2019\0\\ #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0,1 \Na\Na,1,3.0149584\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-323.71455 99\MP2=-323.758687\MP3=-323.7640891\PUHF=-323.7145599\PMP2-0=-323.7586 87\MP4SDQ=-323.7666854\CCSD=-323.7681173\CCSD(T)=-323.7690835\RMSD=8.7 20e-09\PG=D*H [C*(Na1.Na1)]\\@ THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE Job cpu time: 0 days 0 hours 1 minutes 36.1 seconds. File lengths (MBytes): RWF= 79 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 20:29:32 2019.