Entering Gaussian System, Link 0=g09 Input=Na2.inp Output=Na2.out AtFile(1): Na.gbs Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44038/Gau-8816.inp" -scrdir="/mnt/beegfs/tmpdir/44038/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8817. 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 9-Apr-2019 ****************************************** --------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint --------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=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 Tue Apr 9 11:28:03 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 Apr 9 11:28:03 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 Apr 9 11:28:03 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 2 S 11 1.00 Exponent= 3.1700000000D+04 Coefficients= 4.5887800000D-04 Exponent= 4.7550000000D+03 Coefficients= 3.5507000000D-03 Exponent= 1.0820000000D+03 Coefficients= 1.8261800000D-02 Exponent= 3.0640000000D+02 Coefficients= 7.1665000000D-02 Exponent= 9.9530000000D+01 Coefficients= 2.1234600000D-01 Exponent= 3.5420000000D+01 Coefficients= 4.1620300000D-01 Exponent= 1.3300000000D+01 Coefficients= 3.7302000000D-01 Exponent= 4.3920000000D+00 Coefficients= 6.2505400000D-02 Exponent= 1.6760000000D+00 Coefficients= -6.2453200000D-03 Exponent= 5.8890000000D-01 Coefficients= 2.4337400000D-03 Exponent= 5.6400000000D-02 Coefficients= -4.4238100000D-04 S 11 1.00 Exponent= 3.1700000000D+04 Coefficients= -1.1216200000D-04 Exponent= 4.7550000000D+03 Coefficients= -8.6851200000D-04 Exponent= 1.0820000000D+03 Coefficients= -4.5133000000D-03 Exponent= 3.0640000000D+02 Coefficients= -1.8143600000D-02 Exponent= 9.9530000000D+01 Coefficients= -5.8079900000D-02 Exponent= 3.5420000000D+01 Coefficients= -1.3765300000D-01 Exponent= 1.3300000000D+01 Coefficients= -1.9390800000D-01 Exponent= 4.3920000000D+00 Coefficients= 8.5800900000D-02 Exponent= 1.6760000000D+00 Coefficients= 6.0441900000D-01 Exponent= 5.8890000000D-01 Coefficients= 4.4171900000D-01 Exponent= 5.6400000000D-02 Coefficients= 1.3054700000D-02 S 11 1.00 Exponent= 3.1700000000D+04 Coefficients= 1.7016000000D-05 Exponent= 4.7550000000D+03 Coefficients= 1.3069300000D-04 Exponent= 1.0820000000D+03 Coefficients= 6.8778400000D-04 Exponent= 3.0640000000D+02 Coefficients= 2.7235900000D-03 Exponent= 9.9530000000D+01 Coefficients= 8.9552900000D-03 Exponent= 3.5420000000D+01 Coefficients= 2.0783200000D-02 Exponent= 1.3300000000D+01 Coefficients= 3.1938000000D-02 Exponent= 4.3920000000D+00 Coefficients= -1.9136800000D-02 Exponent= 1.6760000000D+00 Coefficients= -1.0259500000D-01 Exponent= 5.8890000000D-01 Coefficients= -1.9894500000D-01 Exponent= 5.6400000000D-02 Coefficients= 6.5595200000D-01 S 1 1.00 Exponent= 2.3070000000D-02 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 7.0400000000D-01 Coefficients= 1.0000000000D+00 P 7 1.00 Exponent= 1.3810000000D+02 Coefficients= 5.7964100000D-03 Exponent= 3.2240000000D+01 Coefficients= 4.1575600000D-02 Exponent= 9.9850000000D+00 Coefficients= 1.6287300000D-01 Exponent= 3.4840000000D+00 Coefficients= 3.5940100000D-01 Exponent= 1.2310000000D+00 Coefficients= 4.4998800000D-01 Exponent= 4.1770000000D-01 Coefficients= 2.2750700000D-01 Exponent= 6.5130000000D-02 Coefficients= 8.0824700000D-03 P 7 1.00 Exponent= 1.3810000000D+02 Coefficients= -5.8153100000D-04 Exponent= 3.2240000000D+01 Coefficients= -4.0730600000D-03 Exponent= 9.9850000000D+00 Coefficients= -1.6793700000D-02 Exponent= 3.4840000000D+00 Coefficients= -3.5326800000D-02 Exponent= 1.2310000000D+00 Coefficients= -5.2197100000D-02 Exponent= 4.1770000000D-01 Coefficients= -1.6835900000D-02 Exponent= 6.5130000000D-02 Coefficients= 4.3461300000D-01 P 1 1.00 Exponent= 2.0530000000D-02 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 7.6100000000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 9.7300000000D-02 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 2.9490000000D+00 Coefficients= 1.0000000000D+00 **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 20 primitive shells out of 106 were deleted. AO basis set (Overlap normalization): Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 2.848722839022 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 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.848722839022 0.7040000000D+00 0.1000000000D+01 Atom Na1 Shell 6 P 6 bf 6 - 8 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 7 P 6 bf 9 - 11 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 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 2.848722839022 0.2053000000D-01 0.1000000000D+01 Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 2.848722839022 0.7610000000D+00 0.1000000000D+01 Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 2.848722839022 0.9730000000D-01 0.1000000000D+01 Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 2.848722839022 0.2949000000D+01 0.1000000000D+01 Atom Na2 Shell 12 S 9 bf 28 - 28 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 13 S 8 bf 29 - 29 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 14 S 8 bf 30 - 30 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 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -2.848722839022 0.2307000000D-01 0.1000000000D+01 Atom Na2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 -2.848722839022 0.7040000000D+00 0.1000000000D+01 Atom Na2 Shell 17 P 6 bf 33 - 35 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 18 P 6 bf 36 - 38 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 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 -2.848722839022 0.2053000000D-01 0.1000000000D+01 Atom Na2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 -2.848722839022 0.7610000000D+00 0.1000000000D+01 Atom Na2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 -2.848722839022 0.9730000000D-01 0.1000000000D+01 Atom Na2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 -2.848722839022 0.2949000000D+01 0.1000000000D+01 There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 54 basis functions, 162 primitive gaussians, 58 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 Apr 9 11:28:03 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= 54 RedAO= T EigKep= 5.16D-03 NBF= 13 2 6 6 2 13 6 6 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 Leave Link 302 at Tue Apr 9 11:28:03 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 9 11:28:03 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= -323.306949128350 JPrj=0 DoOrth=F DoCkMO=F. Initial guess 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) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) The electronic state of the initial guess is 1-SGG. Leave Link 401 at Tue Apr 9 11:28:03 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=2011560. IVT= 29654 IEndB= 29654 NGot= 33554432 MDV= 33222993 LenX= 33222993 LenY= 33219188 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -323.682054766193 DIIS: error= 8.36D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -323.682054766193 IErMin= 1 ErrMin= 8.36D-02 ErrMax= 8.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-02 BMatP= 8.33D-02 IDIUse=3 WtCom= 1.64D-01 WtEn= 8.36D-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=6.35D-03 MaxDP=1.16D-01 OVMax= 6.95D-02 Cycle 2 Pass 1 IDiag 1: E= -323.692755398514 Delta-E= -0.010700632321 Rises=F Damp=T DIIS: error= 4.09D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -323.692755398514 IErMin= 2 ErrMin= 4.09D-02 ErrMax= 4.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-02 BMatP= 8.33D-02 IDIUse=3 WtCom= 5.91D-01 WtEn= 4.09D-01 Coeff-Com: -0.853D+00 0.185D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.504D+00 0.150D+01 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=3.50D-03 MaxDP=5.08D-02 DE=-1.07D-02 OVMax= 2.01D-02 Cycle 3 Pass 1 IDiag 1: E= -323.704426347984 Delta-E= -0.011670949470 Rises=F Damp=F DIIS: error= 1.36D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -323.704426347984 IErMin= 3 ErrMin= 1.36D-03 ErrMax= 1.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-05 BMatP= 1.94D-02 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 Coeff-Com: 0.415D-01-0.125D+00 0.108D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.409D-01-0.124D+00 0.108D+01 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=6.08D-04 MaxDP=1.19D-02 DE=-1.17D-02 OVMax= 1.38D-02 Cycle 4 Pass 1 IDiag 1: E= -323.704582827502 Delta-E= -0.000156479518 Rises=F Damp=F DIIS: error= 4.12D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -323.704582827502 IErMin= 4 ErrMin= 4.12D-04 ErrMax= 4.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 6.60D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.12D-03 Coeff-Com: 0.672D-02-0.736D-02-0.181D+00 0.118D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.669D-02-0.733D-02-0.180D+00 0.118D+01 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.10D-04 MaxDP=4.24D-03 DE=-1.56D-04 OVMax= 4.81D-03 Cycle 5 Pass 1 IDiag 1: E= -323.704596427683 Delta-E= -0.000013600181 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -323.704596427683 IErMin= 5 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 2.09D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.443D-02 0.861D-02 0.178D-01-0.373D+00 0.135D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.443D-02 0.860D-02 0.178D-01-0.373D+00 0.135D+01 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=6.42D-05 MaxDP=1.30D-03 DE=-1.36D-05 OVMax= 1.44D-03 Cycle 6 Pass 1 IDiag 1: E= -323.704597276616 Delta-E= -0.000000848934 Rises=F Damp=F DIIS: error= 9.28D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -323.704597276616 IErMin= 6 ErrMin= 9.28D-06 ErrMax= 9.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-09 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-03 0.345D-03 0.662D-02-0.359D-01 0.518D-01 0.977D+00 Coeff: -0.281D-03 0.345D-03 0.662D-02-0.359D-01 0.518D-01 0.977D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=3.54D-06 MaxDP=6.70D-05 DE=-8.49D-07 OVMax= 1.16D-04 Cycle 7 Pass 1 IDiag 1: E= -323.704597286167 Delta-E= -0.000000009551 Rises=F Damp=F DIIS: error= 4.02D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -323.704597286167 IErMin= 7 ErrMin= 4.02D-06 ErrMax= 4.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-10 BMatP= 1.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-03-0.236D-03-0.288D-02 0.147D-01-0.142D-01-0.715D+00 Coeff-Com: 0.172D+01 Coeff: 0.158D-03-0.236D-03-0.288D-02 0.147D-01-0.142D-01-0.715D+00 Coeff: 0.172D+01 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=3.57D-05 DE=-9.55D-09 OVMax= 7.99D-05 Cycle 8 Pass 1 IDiag 1: E= -323.704597288160 Delta-E= -0.000000001993 Rises=F Damp=F DIIS: error= 2.56D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -323.704597288160 IErMin= 8 ErrMin= 2.56D-07 ErrMax= 2.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-13 BMatP= 2.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-04 0.610D-04 0.585D-03-0.316D-02 0.309D-02 0.150D+00 Coeff-Com: -0.386D+00 0.124D+01 Coeff: -0.386D-04 0.610D-04 0.585D-03-0.316D-02 0.309D-02 0.150D+00 Coeff: -0.386D+00 0.124D+01 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=1.49D-06 DE=-1.99D-09 OVMax= 5.05D-06 Cycle 9 Pass 1 IDiag 1: E= -323.704597288170 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 4.86D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -323.704597288170 IErMin= 9 ErrMin= 4.86D-08 ErrMax= 4.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-14 BMatP= 8.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-04-0.178D-04-0.157D-03 0.890D-03-0.968D-03-0.393D-01 Coeff-Com: 0.103D+00-0.465D+00 0.140D+01 Coeff: 0.111D-04-0.178D-04-0.157D-03 0.890D-03-0.968D-03-0.393D-01 Coeff: 0.103D+00-0.465D+00 0.140D+01 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=3.16D-08 MaxDP=3.72D-07 DE=-9.55D-12 OVMax= 1.15D-06 Cycle 10 Pass 1 IDiag 1: E= -323.704597288170 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.18D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -323.704597288170 IErMin=10 ErrMin= 5.18D-09 ErrMax= 5.18D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-16 BMatP= 3.30D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-05 0.229D-05 0.234D-04-0.128D-03 0.142D-03 0.567D-02 Coeff-Com: -0.152D-01 0.749D-01-0.286D+00 0.122D+01 Coeff: -0.147D-05 0.229D-05 0.234D-04-0.128D-03 0.142D-03 0.567D-02 Coeff: -0.152D-01 0.749D-01-0.286D+00 0.122D+01 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=3.12D-09 MaxDP=3.91D-08 DE=-2.84D-13 OVMax= 9.85D-08 SCF Done: E(ROHF) = -323.704597288 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 3.236830191490D+02 PE=-8.221588070941D+02 EE= 1.535336033524D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Apr 9 11:28:04 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 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 3.55D-05 Largest core mixing into a valence orbital is 1.38D-05 Largest valence mixing into a core orbital is 3.55D-05 Largest core mixing into a valence orbital is 1.38D-05 Range of M.O.s used for correlation: 3 54 NBasis= 54 NAE= 11 NBE= 11 NFC= 2 NFV= 0 NROrb= 52 NOA= 9 NOB= 9 NVA= 43 NVB= 43 Singles contribution to E2= -0.9092893977D-17 Leave Link 801 at Tue Apr 9 11:28:04 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= 9 LenV= 33301828 LASXX= 71822 LTotXX= 71822 LenRXX= 151518 LTotAB= 79696 MaxLAS= 429624 LenRXY= 0 NonZer= 223340 LenScr= 720896 LnRSAI= 429624 LnScr1= 1179648 LExtra= 0 Total= 2481686 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= 33301828 LASXX= 71822 LTotXX= 71822 LenRXX= 126058 LTotAB= 54236 MaxLAS= 429624 LenRXY= 0 NonZer= 197880 LenScr= 720896 LnRSAI= 429624 LnScr1= 1179648 LExtra= 0 Total= 2456226 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 = 0.5057748879D-02 E2= -0.5163565916D-01 alpha-beta T2 = 0.5828451628D-01 E2= -0.2875204281D+00 beta-beta T2 = 0.5057748879D-02 E2= -0.5163565916D-01 ANorm= 0.1033634372D+01 E2 = -0.3907917464D+00 EUMP2 = -0.32409538903462D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.32370459729D+03 E(PMP2)= -0.32409538903D+03 Leave Link 804 at Tue Apr 9 11:28:05 2019, MaxMem= 33554432 cpu: 0.7 (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=1930757. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. MP4(R+Q)= 0.13709518D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.3008501D-02 conv= 1.00D-05. RLE energy= -0.3890890611 E3= -0.11999381D-01 EROMP3= -0.32410738842D+03 E4(SDQ)= -0.32715525D-02 ROMP4(SDQ)= -0.32411065997D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.38908161 E(Corr)= -324.09367890 NORM(A)= 0.10319133D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 2.3156791D-01 conv= 1.00D-05. RLE energy= -0.3906801867 DE(Corr)= -0.40077827 E(CORR)= -324.10537556 Delta=-1.17D-02 NORM(A)= 0.10332842D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 2.0765854D-01 conv= 1.00D-05. RLE energy= -0.3960492504 DE(Corr)= -0.40133779 E(CORR)= -324.10593507 Delta=-5.60D-04 NORM(A)= 0.10393278D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 1.4316931D-01 conv= 1.00D-05. RLE energy= -0.4097160254 DE(Corr)= -0.40310629 E(CORR)= -324.10770358 Delta=-1.77D-03 NORM(A)= 0.10645322D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 3.6655003D-02 conv= 1.00D-05. RLE energy= -0.4069189092 DE(Corr)= -0.40801366 E(CORR)= -324.11261094 Delta=-4.91D-03 NORM(A)= 0.10590863D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 3.7924925D-03 conv= 1.00D-05. RLE energy= -0.4071667538 DE(Corr)= -0.40706176 E(CORR)= -324.11165905 Delta= 9.52D-04 NORM(A)= 0.10598786D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 6.4339465D-04 conv= 1.00D-05. RLE energy= -0.4071605338 DE(Corr)= -0.40716159 E(CORR)= -324.11175888 Delta=-9.98D-05 NORM(A)= 0.10598757D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 2.8093095D-04 conv= 1.00D-05. RLE energy= -0.4071573774 DE(Corr)= -0.40716062 E(CORR)= -324.11175791 Delta= 9.65D-07 NORM(A)= 0.10598574D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 1.0029024D-04 conv= 1.00D-05. RLE energy= -0.4071585423 DE(Corr)= -0.40715780 E(CORR)= -324.11175509 Delta= 2.82D-06 NORM(A)= 0.10598621D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 3.8815414D-05 conv= 1.00D-05. RLE energy= -0.4071585663 DE(Corr)= -0.40715844 E(CORR)= -324.11175573 Delta=-6.39D-07 NORM(A)= 0.10598633D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 1.7953037D-05 conv= 1.00D-05. RLE energy= -0.4071586275 DE(Corr)= -0.40715851 E(CORR)= -324.11175580 Delta=-7.47D-08 NORM(A)= 0.10598640D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 6.1055885D-06 conv= 1.00D-05. RLE energy= -0.4071585575 DE(Corr)= -0.40715857 E(CORR)= -324.11175586 Delta=-5.34D-08 NORM(A)= 0.10598640D+01 CI/CC converged in 12 iterations to DelEn=-5.34D-08 Conv= 1.00D-07 ErrA1= 6.11D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 11 11 12 12 -0.106297D+00 Largest amplitude= 1.06D-01 Time for triples= 71.59 seconds. T4(CCSD)= -0.18787976D-02 T5(CCSD)= 0.92179665D-04 CCSD(T)= -0.32411354247D+03 Discarding MO integrals. Leave Link 913 at Tue Apr 9 11:33:23 2019, MaxMem= 33554432 cpu: 80.2 (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) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -40.46697 -40.46697 -2.78511 -2.78498 -1.50704 Alpha occ. eigenvalues -- -1.50547 -1.50547 -1.50513 -1.50513 -1.50482 Alpha occ. eigenvalues -- -0.16721 Alpha virt. eigenvalues -- 0.00451 0.02831 0.02831 0.04067 0.05613 Alpha virt. eigenvalues -- 0.05613 0.06728 0.10679 0.14846 0.14846 Alpha virt. eigenvalues -- 0.15904 0.16565 0.19366 0.19366 0.25748 Alpha virt. eigenvalues -- 0.25942 0.25942 0.28034 0.28034 0.32198 Alpha virt. eigenvalues -- 0.32198 0.36250 0.42254 0.42254 0.56681 Alpha virt. eigenvalues -- 2.84651 2.84651 2.85583 2.86220 2.86220 Alpha virt. eigenvalues -- 2.89126 3.16280 3.36163 6.34303 6.34303 Alpha virt. eigenvalues -- 6.34446 6.34446 6.34463 6.34463 6.34707 Alpha virt. eigenvalues -- 6.34707 6.34776 6.35003 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -40.46697 -40.46697 -2.78511 -2.78498 -1.50704 1 1 Na 1S 0.70893 0.70894 -0.17338 -0.17335 0.00072 2 2S -0.00781 -0.00775 0.72919 0.72926 -0.00632 3 3S -0.00138 -0.00028 0.00791 0.01978 0.00141 4 4S 0.00072 0.00014 -0.00335 -0.01758 -0.00141 5 5S 0.00020 0.00023 -0.00045 0.00087 0.00393 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 0.00008 0.00007 0.00236 0.00243 0.70486 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 0.00098 -0.00001 0.00015 -0.00878 0.00692 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 -0.00027 -0.00001 0.00012 0.00563 -0.00208 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 -0.00007 -0.00006 0.00140 0.00126 0.00055 18 10D 0 -0.00039 -0.00002 0.00058 0.00327 -0.00044 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 0.00000 0.00000 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11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11D+2 0.00000 27 11D-2 0.00000 0.00000 28 2 Na 1S 0.00000 0.00000 2.13203 29 2S 0.00000 0.00000 -0.13271 2.16503 30 3S 0.00000 0.00000 0.00002 -0.00748 0.19409 31 4S 0.00000 0.00000 0.00045 -0.01702 0.13834 32 5S 0.00000 0.00000 -0.00017 0.00651 -0.00318 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4S 0.13089 32 5S -0.00243 0.00112 33 6PX 0.00000 0.00000 1.99258 34 6PY 0.00000 0.00000 0.00000 1.99258 35 6PZ 0.00000 0.00000 0.00000 0.00000 1.99403 36 7PX 0.00000 0.00000 0.00254 0.00000 0.00000 37 7PY 0.00000 0.00000 0.00000 0.00254 0.00000 38 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00054 39 8PX 0.00000 0.00000 -0.00022 0.00000 0.00000 40 8PY 0.00000 0.00000 0.00000 -0.00022 0.00000 41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00019 42 9PX 0.00000 0.00000 0.00125 0.00000 0.00000 43 9PY 0.00000 0.00000 0.00000 0.00125 0.00000 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00147 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 7PX 0.00014 37 7PY 0.00000 0.00014 38 7PZ 0.00000 0.00000 0.00884 39 8PX -0.00003 0.00000 0.00000 0.00001 40 8PY 0.00000 -0.00003 0.00000 0.00000 0.00001 41 8PZ 0.00000 0.00000 0.00162 0.00000 0.00000 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 9PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 8PZ 0.00083 42 9PX 0.00000 0.00000 43 9PY 0.00000 0.00000 0.00000 44 9PZ 0.00000 0.00000 0.00000 0.00001 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00046 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 10D+1 0.00000 47 10D-1 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 51 11D+1 0.00000 52 11D-1 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Na 1S 1.99999 0.99999 0.99999 0.00000 2 2S 1.99938 0.99969 0.99969 0.00000 3 3S 0.50828 0.25414 0.25414 0.00000 4 4S 0.43536 0.21768 0.21768 0.00000 5 5S -0.00114 -0.00057 -0.00057 0.00000 6 6PX 1.99623 0.99812 0.99812 0.00000 7 6PY 1.99623 0.99812 0.99812 0.00000 8 6PZ 1.99585 0.99792 0.99792 0.00000 9 7PX 0.00267 0.00133 0.00133 0.00000 10 7PY 0.00267 0.00133 0.00133 0.00000 11 7PZ 0.04210 0.02105 0.02105 0.00000 12 8PX -0.00020 -0.00010 -0.00010 0.00000 13 8PY -0.00020 -0.00010 -0.00010 0.00000 14 8PZ 0.01574 0.00787 0.00787 0.00000 15 9PX 0.00125 0.00063 0.00063 0.00000 16 9PY 0.00125 0.00063 0.00063 0.00000 17 9PZ 0.00141 0.00070 0.00070 0.00000 18 10D 0 0.00305 0.00153 0.00153 0.00000 19 10D+1 0.00005 0.00003 0.00003 0.00000 20 10D-1 0.00005 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 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 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 2 Na 1S 1.99999 0.99999 0.99999 0.00000 29 2S 1.99938 0.99969 0.99969 0.00000 30 3S 0.50828 0.25414 0.25414 0.00000 31 4S 0.43536 0.21768 0.21768 0.00000 32 5S -0.00114 -0.00057 -0.00057 0.00000 33 6PX 1.99623 0.99812 0.99812 0.00000 34 6PY 1.99623 0.99812 0.99812 0.00000 35 6PZ 1.99585 0.99792 0.99792 0.00000 36 7PX 0.00267 0.00133 0.00133 0.00000 37 7PY 0.00267 0.00133 0.00133 0.00000 38 7PZ 0.04210 0.02105 0.02105 0.00000 39 8PX -0.00020 -0.00010 -0.00010 0.00000 40 8PY -0.00020 -0.00010 -0.00010 0.00000 41 8PZ 0.01574 0.00787 0.00787 0.00000 42 9PX 0.00125 0.00063 0.00063 0.00000 43 9PY 0.00125 0.00063 0.00063 0.00000 44 9PZ 0.00141 0.00070 0.00070 0.00000 45 10D 0 0.00305 0.00153 0.00153 0.00000 46 10D+1 0.00005 0.00003 0.00003 0.00000 47 10D-1 0.00005 0.00003 0.00003 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00000 0.00000 51 11D+1 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Na 10.596272 0.403728 2 Na 0.403728 10.596272 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): = 222.8087 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= -24.8437 YY= -24.8437 ZZ= -9.8624 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9938 YY= -4.9938 ZZ= 9.9876 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= -122.5067 YYYY= -122.5067 ZZZZ= -255.5533 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.8356 XXZZ= -69.4645 YYZZ= -69.4645 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.123758730448D+01 E-N=-8.221588072854D+02 KE= 3.236830191490D+02 Symmetry AG KE= 1.385669808155D+02 Symmetry B1G KE= 1.277701050996D-36 Symmetry B2G KE= 1.177561045395D+01 Symmetry B3G KE= 1.177561045395D+01 Symmetry AU KE= 2.310574011747D-36 Symmetry B1U KE= 1.380320382377D+02 Symmetry B2U KE= 1.176638959399D+01 Symmetry B3U KE= 1.176638959399D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -40.466972 56.274516 2 (SGG)--O -40.466971 56.274457 3 (SGG)--O -2.785105 6.842744 4 (SGU)--O -2.784977 6.843371 5 (SGG)--O -1.507040 5.869155 6 (PIU)--O -1.505466 5.883195 7 (PIU)--O -1.505466 5.883195 8 (PIG)--O -1.505133 5.887805 9 (PIG)--O -1.505133 5.887805 10 (SGU)--O -1.504819 5.898132 11 (SGG)--O -0.167210 0.297134 12 (SGU)--V 0.004510 0.128896 13 (PIU)--V 0.028309 0.074670 14 (PIU)--V 0.028309 0.074670 15 (SGG)--V 0.040671 0.096469 16 (PIG)--V 0.056131 0.072248 17 (PIG)--V 0.056131 0.072248 18 (SGU)--V 0.067276 0.159903 19 (SGG)--V 0.106787 0.274254 20 (PIU)--V 0.148462 0.356389 21 (PIU)--V 0.148462 0.356389 22 (SGG)--V 0.159044 0.440237 23 (SGU)--V 0.165649 0.380197 24 (PIG)--V 0.193662 0.419150 25 (PIG)--V 0.193662 0.419150 26 (SGU)--V 0.257484 0.512434 27 (DLTG)--V 0.259423 0.314991 28 (DLTG)--V 0.259423 0.314991 29 (PIU)--V 0.280336 0.353724 30 (PIU)--V 0.280336 0.353724 31 (DLTU)--V 0.321984 0.381344 32 (DLTU)--V 0.321984 0.381344 33 (SGG)--V 0.362496 0.506847 34 (PIG)--V 0.422542 0.515054 35 (PIG)--V 0.422542 0.515054 36 (SGU)--V 0.566808 0.973581 37 (PIU)--V 2.846507 9.511648 38 (PIU)--V 2.846507 9.511648 39 (SGU)--V 2.855831 9.549273 40 (PIG)--V 2.862200 9.511764 41 (PIG)--V 2.862200 9.511764 42 (SGG)--V 2.891263 9.478775 43 (SGG)--V 3.162796 9.134784 44 (SGU)--V 3.361630 9.098215 45 (DLTG)--V 6.343025 10.326467 46 (DLTG)--V 6.343025 10.326467 47 (PIU)--V 6.344464 10.327653 48 (PIU)--V 6.344464 10.327653 49 (DLTU)--V 6.344629 10.327709 50 (DLTU)--V 6.344629 10.327709 51 (PIG)--V 6.347070 10.329666 52 (PIG)--V 6.347070 10.329666 53 (SGU)--V 6.347765 10.330306 54 (SGG)--V 6.350030 10.332068 Total kinetic energy from orbitals= 3.236830191490D+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 Apr 9 11:33:23 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-3\SP\ROCCSD(T)-FC1\Gen\Na2\LOOS\09-Apr-2019\0\\#p R OCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,1\Na\Na,1 ,3.0149584\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-323.7045973\MP2=- 324.095389\MP3=-324.1073884\PUHF=-323.7045973\PMP2-0=-324.095389\MP4SD Q=-324.11066\CCSD=-324.1117559\CCSD(T)=-324.1135425\RMSD=3.115e-09\PG= D*H [C*(Na1.Na1)]\\@ THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 1 minutes 22.4 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 9 11:33:23 2019.