Entering Gaussian System, Link 0=g09 Input=NaCl.inp Output=NaCl.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193068.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193069. 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) 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=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 04:29:40 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Na Cl 1 NaCl Variables: NaCl 2.36076 NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 IAtWgt= 23 35 AtmWgt= 22.9897697 34.9688527 NucSpn= 3 3 AtZEff= 0.0000000 0.0000000 NQMom= 10.4000000 -8.1650000 NMagM= 2.2175200 0.8218740 AtZNuc= 11.0000000 17.0000000 Leave Link 101 at Wed Mar 27 04:29:40 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.360764 --------------------------------------------------------------------- Stoichiometry ClNa Framework group C*V[C*(NaCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 -1.433321 2 17 0 0.000000 0.000000 0.927443 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.5375350 6.5375350 Leave Link 202 at Wed Mar 27 04:29:40 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 125 were deleted. AO basis set (Overlap normalization): Atom Na1 Shell 1 S 12 bf 1 - 1 0.000000000000 0.000000000000 -2.708584379981 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 -2.708584379981 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 -2.708584379981 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 -2.708584379981 0.4540000000D+00 0.1000000000D+01 Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -2.708584379981 0.2382000000D-01 0.1000000000D+01 Atom Na1 Shell 6 P 7 bf 6 - 8 0.000000000000 0.000000000000 -2.708584379981 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 -2.708584379981 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 -2.708584379981 0.3734000000D-01 0.1000000000D+01 Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 -2.708584379981 0.1500000000D-01 0.1000000000D+01 Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 -2.708584379981 0.1367000000D+00 0.1000000000D+01 Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 -2.708584379981 0.6360000000D-01 0.1000000000D+01 Atom Na1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 -2.708584379981 0.1397000000D+00 0.1000000000D+01 Atom Cl2 Shell 13 S 11 bf 35 - 35 0.000000000000 0.000000000000 1.752613422340 0.4561000000D+06 0.4932294768D-04 0.6833000000D+05 0.3832079673D-03 0.1555000000D+05 0.2009478156D-02 0.4405000000D+04 0.8389501239D-02 0.1439000000D+04 0.2948439505D-01 0.5204000000D+03 0.8787599479D-01 0.2031000000D+03 0.2115897588D+00 0.8396000000D+02 0.3656115543D+00 0.3620000000D+02 0.3412463497D+00 0.1583000000D+02 0.1021625703D+00 0.6334000000D+01 0.2142499488D-02 Atom Cl2 Shell 14 S 9 bf 36 - 36 0.000000000000 0.000000000000 1.752613422340 0.4405000000D+04 -0.2217479249D-05 0.1439000000D+04 -0.1711897081D-03 0.5204000000D+03 -0.1279228461D-02 0.2031000000D+03 -0.9329562653D-02 0.8396000000D+02 -0.3989100624D-01 0.3620000000D+02 -0.1055360847D+00 0.1583000000D+02 0.9362024461D-02 0.6334000000D+01 0.5105111402D+00 0.2694000000D+01 0.5731507365D+00 Atom Cl2 Shell 15 S 8 bf 37 - 37 0.000000000000 0.000000000000 1.752613422340 0.1439000000D+04 0.4039492452D-05 0.2031000000D+03 0.2124817652D-03 0.8396000000D+02 0.8594844525D-03 0.3620000000D+02 0.4632481592D-02 0.1583000000D+02 0.4473434898D-03 0.6334000000D+01 -0.7384382448D-01 0.2694000000D+01 -0.3622719942D+00 0.4313000000D+00 0.1166203372D+01 Atom Cl2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 1.752613422340 0.9768000000D+00 0.1000000000D+01 Atom Cl2 Shell 17 S 1 bf 39 - 39 0.000000000000 0.000000000000 1.752613422340 0.1625000000D+00 0.1000000000D+01 Atom Cl2 Shell 18 P 6 bf 40 - 42 0.000000000000 0.000000000000 1.752613422340 0.6633000000D+03 0.2472064025D-02 0.1568000000D+03 0.1975502338D-01 0.4998000000D+02 0.9099173548D-01 0.1842000000D+02 0.2631878341D+00 0.7240000000D+01 0.4490780732D+00 0.2922000000D+01 0.3601830723D+00 Atom Cl2 Shell 19 P 6 bf 43 - 45 0.000000000000 0.000000000000 1.752613422340 0.1568000000D+03 0.3034278089D-04 0.4998000000D+02 -0.1224758259D-02 0.1842000000D+02 -0.6014297716D-02 0.7240000000D+01 -0.2764013227D-01 0.2922000000D+01 0.4351056122D-03 0.3818000000D+00 0.1003072725D+01 Atom Cl2 Shell 20 P 1 bf 46 - 48 0.000000000000 0.000000000000 1.752613422340 0.1022000000D+01 0.1000000000D+01 Atom Cl2 Shell 21 P 1 bf 49 - 51 0.000000000000 0.000000000000 1.752613422340 0.1301000000D+00 0.1000000000D+01 Atom Cl2 Shell 22 D 1 bf 52 - 56 0.000000000000 0.000000000000 1.752613422340 0.1046000000D+01 0.1000000000D+01 Atom Cl2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 1.752613422340 0.3440000000D+00 0.1000000000D+01 Atom Cl2 Shell 24 F 1 bf 62 - 68 0.000000000000 0.000000000000 1.752613422340 0.7060000000D+00 0.1000000000D+01 There are 36 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 16 symmetry adapted basis functions of B2 symmetry. 68 basis functions, 197 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 41.9169936609 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Mar 27 04:29:40 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 8.76D-03 NBF= 30 6 16 16 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 30 6 16 16 Leave Link 302 at Wed Mar 27 04:29:40 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 04:29:40 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.50D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -620.824408956473 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (PHI) (PHI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Wed Mar 27 04:29:40 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=4812688. IVT= 37918 IEndB= 37918 NGot= 33554432 MDV= 32078885 LenX= 32078885 LenY= 32072360 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= -621.400748040862 DIIS: error= 6.96D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -621.400748040862 IErMin= 1 ErrMin= 6.96D-02 ErrMax= 6.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-01 BMatP= 1.66D-01 IDIUse=3 WtCom= 3.04D-01 WtEn= 6.96D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.293 Goal= None Shift= 0.000 GapD= 0.293 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.25D-03 MaxDP=7.69D-02 OVMax= 7.06D-02 Cycle 2 Pass 1 IDiag 1: E= -621.428132097085 Delta-E= -0.027384056223 Rises=F Damp=T DIIS: error= 3.67D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -621.428132097085 IErMin= 2 ErrMin= 3.67D-02 ErrMax= 3.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-02 BMatP= 1.66D-01 IDIUse=3 WtCom= 6.33D-01 WtEn= 3.67D-01 Coeff-Com: -0.949D+00 0.195D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.601D+00 0.160D+01 Gap= 0.339 Goal= None Shift= 0.000 RMSDP=1.81D-03 MaxDP=3.49D-02 DE=-2.74D-02 OVMax= 2.11D-02 Cycle 3 Pass 1 IDiag 1: E= -621.453475991963 Delta-E= -0.025343894878 Rises=F Damp=F DIIS: error= 1.18D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -621.453475991963 IErMin= 3 ErrMin= 1.18D-03 ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-05 BMatP= 4.20D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 Coeff-Com: -0.121D+00 0.239D+00 0.881D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.119D+00 0.236D+00 0.883D+00 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=9.60D-05 MaxDP=1.08D-03 DE=-2.53D-02 OVMax= 2.03D-03 Cycle 4 Pass 1 IDiag 1: E= -621.453536627745 Delta-E= -0.000060635782 Rises=F Damp=F DIIS: error= 1.55D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -621.453536627745 IErMin= 4 ErrMin= 1.55D-04 ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 9.21D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 Coeff-Com: 0.101D-01-0.223D-01-0.118D+00 0.113D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.101D-01-0.223D-01-0.117D+00 0.113D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=2.71D-05 MaxDP=3.84D-04 DE=-6.06D-05 OVMax= 9.37D-04 Cycle 5 Pass 1 IDiag 1: E= -621.453538870288 Delta-E= -0.000002242542 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -621.453538870288 IErMin= 5 ErrMin= 3.25D-05 ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-08 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-03 0.367D-03 0.138D-01-0.276D+00 0.126D+01 Coeff: 0.119D-03 0.367D-03 0.138D-01-0.276D+00 0.126D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=9.48D-06 MaxDP=1.64D-04 DE=-2.24D-06 OVMax= 3.72D-04 Cycle 6 Pass 1 IDiag 1: E= -621.453539071603 Delta-E= -0.000000201315 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -621.453539071603 IErMin= 6 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 6.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-03 0.844D-03 0.661D-02-0.717D-01 0.544D-01 0.101D+01 Coeff: -0.344D-03 0.844D-03 0.661D-02-0.717D-01 0.544D-01 0.101D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=4.45D-05 DE=-2.01D-07 OVMax= 9.39D-05 Cycle 7 Pass 1 IDiag 1: E= -621.453539082534 Delta-E= -0.000000010931 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -621.453539082534 IErMin= 7 ErrMin= 2.05D-06 ErrMax= 2.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 3.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-03-0.309D-03-0.225D-02 0.303D-01-0.934D-01-0.150D+00 Coeff-Com: 0.122D+01 Coeff: 0.122D-03-0.309D-03-0.225D-02 0.303D-01-0.934D-01-0.150D+00 Coeff: 0.122D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=6.70D-07 MaxDP=1.32D-05 DE=-1.09D-08 OVMax= 2.56D-05 Cycle 8 Pass 1 IDiag 1: E= -621.453539083214 Delta-E= -0.000000000680 Rises=F Damp=F DIIS: error= 3.97D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -621.453539083214 IErMin= 8 ErrMin= 3.97D-07 ErrMax= 3.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-12 BMatP= 2.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-05 0.995D-05 0.199D-03-0.280D-02 0.135D-01-0.463D-02 Coeff-Com: -0.202D+00 0.120D+01 Coeff: -0.185D-05 0.995D-05 0.199D-03-0.280D-02 0.135D-01-0.463D-02 Coeff: -0.202D+00 0.120D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=8.82D-08 MaxDP=1.47D-06 DE=-6.80D-10 OVMax= 3.12D-06 Cycle 9 Pass 1 IDiag 1: E= -621.453539083225 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 5.46D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -621.453539083225 IErMin= 9 ErrMin= 5.46D-08 ErrMax= 5.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 3.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-05 0.246D-05-0.331D-04 0.402D-03-0.267D-02 0.329D-02 Coeff-Com: 0.481D-01-0.413D+00 0.136D+01 Coeff: -0.173D-05 0.246D-05-0.331D-04 0.402D-03-0.267D-02 0.329D-02 Coeff: 0.481D-01-0.413D+00 0.136D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=3.01D-07 DE=-1.18D-11 OVMax= 6.54D-07 Cycle 10 Pass 1 IDiag 1: E= -621.453539083226 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.84D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -621.453539083226 IErMin=10 ErrMin= 6.84D-09 ErrMax= 6.84D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-15 BMatP= 1.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.720D-06-0.149D-05-0.701D-06 0.405D-04-0.472D-05-0.623D-03 Coeff-Com: -0.153D-02 0.385D-01-0.285D+00 0.125D+01 Coeff: 0.720D-06-0.149D-05-0.701D-06 0.405D-04-0.472D-05-0.623D-03 Coeff: -0.153D-02 0.385D-01-0.285D+00 0.125D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=2.44D-09 MaxDP=4.09D-08 DE=-6.82D-13 OVMax= 9.89D-08 SCF Done: E(ROHF) = -621.453539083 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 1.9999 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 6.215026230719D+02 PE=-1.570713558467D+03 EE= 2.858404026512D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 04:29:42 2019, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 1.50D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+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 4.02D-04 Largest core mixing into a valence orbital is 3.63D-04 Largest valence mixing into a core orbital is 4.02D-04 Largest core mixing into a valence orbital is 3.63D-04 Range of M.O.s used for correlation: 11 68 NBasis= 68 NAE= 14 NBE= 14 NFC= 10 NFV= 0 NROrb= 58 NOA= 4 NOB= 4 NVA= 54 NVB= 54 Singles contribution to E2= -0.1426006656D-15 Leave Link 801 at Wed Mar 27 04:29:43 2019, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 33209655 LASXX= 93557 LTotXX= 93557 LenRXX= 93557 LTotAB= 100125 MaxLAS= 714792 LenRXY= 714792 NonZer= 754928 LenScr= 1572864 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2381213 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 2 MOrb= 4 LenV= 33209655 LASXX= 93557 LTotXX= 93557 LenRXX= 714792 LTotAB= 86707 MaxLAS= 714792 LenRXY= 86707 NonZer= 754928 LenScr= 1572864 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2374363 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1013497908D-01 E2= -0.2519545025D-01 alpha-beta T2 = 0.5506266465D-01 E2= -0.1504489111D+00 beta-beta T2 = 0.1013497908D-01 E2= -0.2519545025D-01 ANorm= 0.1036982460D+01 E2 = -0.2008398116D+00 EUMP2 = -0.62165437889481D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.62145353908D+03 E(PMP2)= -0.62165437889D+03 Leave Link 804 at Wed Mar 27 04:29:46 2019, MaxMem= 33554432 cpu: 2.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 10 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4701513. 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= 44 NAB= 16 NAA= 6 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. MP4(R+Q)= 0.22710972D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 4.3516486D-02 conv= 1.00D-05. RLE energy= -0.1956101574 E3= -0.17341503D-01 EROMP3= -0.62167172040D+03 E4(SDQ)= 0.10501423D-02 ROMP4(SDQ)= -0.62167067026D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.19547034 E(Corr)= -621.64900943 NORM(A)= 0.10347710D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.5892369D-01 conv= 1.00D-05. RLE energy= -0.2069205863 DE(Corr)= -0.21264070 E(CORR)= -621.66617978 Delta=-1.72D-02 NORM(A)= 0.10387946D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 7.6948929D-02 conv= 1.00D-05. RLE energy= -0.2103019034 DE(Corr)= -0.21480738 E(CORR)= -621.66834646 Delta=-2.17D-03 NORM(A)= 0.10402771D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.2003651D-02 conv= 1.00D-05. RLE energy= -0.2163905803 DE(Corr)= -0.21544024 E(CORR)= -621.66897933 Delta=-6.33D-04 NORM(A)= 0.10430061D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 6.8739937D-03 conv= 1.00D-05. RLE energy= -0.2158049574 DE(Corr)= -0.21668696 E(CORR)= -621.67022604 Delta=-1.25D-03 NORM(A)= 0.10428086D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 7.5267801D-03 conv= 1.00D-05. RLE energy= -0.2167694981 DE(Corr)= -0.21657899 E(CORR)= -621.67011807 Delta= 1.08D-04 NORM(A)= 0.10432801D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 8.5764908D-04 conv= 1.00D-05. RLE energy= -0.2167660661 DE(Corr)= -0.21676625 E(CORR)= -621.67030533 Delta=-1.87D-04 NORM(A)= 0.10432874D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 3.4346185D-04 conv= 1.00D-05. RLE energy= -0.2167654414 DE(Corr)= -0.21676621 E(CORR)= -621.67030529 Delta= 4.40D-08 NORM(A)= 0.10432884D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.0819835D-04 conv= 1.00D-05. RLE energy= -0.2167661399 DE(Corr)= -0.21676605 E(CORR)= -621.67030513 Delta= 1.58D-07 NORM(A)= 0.10432886D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.0789527D-05 conv= 1.00D-05. RLE energy= -0.2167660570 DE(Corr)= -0.21676607 E(CORR)= -621.67030515 Delta=-1.90D-08 NORM(A)= 0.10432886D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.8569354D-05 conv= 1.00D-05. RLE energy= -0.2167661359 DE(Corr)= -0.21676612 E(CORR)= -621.67030520 Delta=-5.47D-08 NORM(A)= 0.10432885D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 6.4873725D-06 conv= 1.00D-05. RLE energy= -0.2167661327 DE(Corr)= -0.21676613 E(CORR)= -621.67030521 Delta=-6.59D-09 NORM(A)= 0.10432885D+01 CI/CC converged in 12 iterations to DelEn=-6.59D-09 Conv= 1.00D-07 ErrA1= 6.49D-06 Conv= 1.00D-05 Largest amplitude= 3.26D-02 Time for triples= 66.92 seconds. T4(CCSD)= -0.81560052D-02 T5(CCSD)= 0.50894921D-04 CCSD(T)= -0.62167841032D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 04:36:10 2019, MaxMem= 33554432 cpu: 72.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PHI) (PHI) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -104.69967 -40.50010 -10.42558 -7.89175 -7.89149 Alpha occ. eigenvalues -- -7.89149 -2.82159 -1.54439 -1.54439 -1.54411 Alpha occ. eigenvalues -- -0.93985 -0.36786 -0.35140 -0.35140 Alpha virt. eigenvalues -- -0.01677 0.02422 0.02422 0.04354 0.08663 Alpha virt. eigenvalues -- 0.08663 0.09976 0.14026 0.16297 0.16297 Alpha virt. eigenvalues -- 0.20256 0.20256 0.23733 0.30371 0.30371 Alpha virt. eigenvalues -- 0.35957 0.48209 0.48209 0.50033 0.50033 Alpha virt. eigenvalues -- 0.50973 0.53663 0.53663 0.54662 0.54662 Alpha virt. eigenvalues -- 0.55875 0.59389 0.59389 0.67777 0.67777 Alpha virt. eigenvalues -- 0.83109 0.83801 0.83801 0.93494 1.04268 Alpha virt. eigenvalues -- 1.04268 1.42474 1.79182 2.39222 2.39222 Alpha virt. eigenvalues -- 2.46618 2.46618 2.49349 2.52818 2.52818 Alpha virt. eigenvalues -- 2.54920 2.54920 2.62194 2.65552 2.65552 Alpha virt. eigenvalues -- 2.75627 2.75627 2.94798 5.70142 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -104.69967 -40.50010 -10.42558 -7.89175 -7.89149 1 1 Na 1S 0.00000 0.99974 0.00000 -0.00002 0.00000 2 2S 0.00000 0.00092 -0.00008 -0.00013 0.00000 3 3S 0.00005 0.00005 -0.00110 -0.00197 0.00000 4 4S -0.00001 0.00017 0.00011 0.00058 0.00000 5 5S 0.00000 -0.00001 0.00006 0.00025 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 -0.00002 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 -0.00011 -0.00006 0.00008 0.00000 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 0.00008 -0.00087 -0.00223 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00040 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00001 -0.00002 -0.00037 0.00005 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00007 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00001 0.00012 -0.00011 0.00000 18 10D 0 0.00002 0.00003 -0.00032 -0.00171 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00023 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 0.00001 -0.00035 -0.00025 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00055 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 0.00002 -0.00015 -0.00110 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00002 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 Cl 1S 0.99953 0.00000 -0.28121 -0.00038 0.00000 36 2S 0.00198 0.00001 0.97814 0.00120 0.00000 37 3S 0.00020 0.00001 -0.00844 -0.00085 0.00000 38 4S -0.00042 0.00000 0.07993 -0.00018 0.00000 39 5S -0.00015 -0.00008 0.00476 0.00357 0.00000 40 6PX 0.00000 0.00000 0.00000 0.00000 0.97306 41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 6PZ -0.00002 0.00000 -0.00107 0.97290 0.00000 43 7PX 0.00000 0.00000 0.00000 0.00000 -0.00573 44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 7PZ -0.00001 0.00003 0.00014 -0.00643 0.00000 46 8PX 0.00000 0.00000 0.00000 0.00000 0.05822 47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 8PZ 0.00001 -0.00001 -0.00031 0.05869 0.00000 49 9PX 0.00000 0.00000 0.00000 0.00000 0.00228 50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 9PZ 0.00004 0.00003 -0.00092 0.00072 0.00000 52 10D 0 0.00000 0.00000 -0.00001 -0.00031 0.00000 53 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00011 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 -0.00001 0.00020 0.00056 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 -0.00003 -0.00001 0.00000 63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00002 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 O O O O O Eigenvalues -- -7.89149 -2.82159 -1.54439 -1.54439 -1.54411 1 1 Na 1S 0.00000 -0.24535 0.00000 0.00000 -0.00438 2 2S 0.00000 0.81908 0.00000 0.00000 0.01964 3 3S 0.00000 -0.00047 0.00000 0.00000 -0.01417 4 4S 0.00000 0.24738 0.00000 0.00000 -0.00213 5 5S 0.00000 -0.00038 0.00000 0.00000 0.00409 6 6PX 0.00000 0.00000 0.99952 0.00000 0.00000 7 6PY -0.00002 0.00000 0.00000 0.99952 0.00000 8 6PZ 0.00000 -0.01555 0.00000 0.00000 0.99825 9 7PX 0.00000 0.00000 0.00152 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00152 0.00000 11 7PZ 0.00000 -0.00589 0.00000 0.00000 -0.00765 12 8PX 0.00000 0.00000 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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 1.57353 0.78677 0.78677 0.00000 3 3S 0.13819 0.06910 0.06910 0.00000 4 4S 0.42016 0.21008 0.21008 0.00000 5 5S -0.01578 -0.00789 -0.00789 0.00000 6 6PX 1.99913 0.99956 0.99956 0.00000 7 6PY 1.99913 0.99956 0.99956 0.00000 8 6PZ 1.99975 0.99988 0.99988 0.00000 9 7PX 0.01884 0.00942 0.00942 0.00000 10 7PY 0.01884 0.00942 0.00942 0.00000 11 7PZ 0.07686 0.03843 0.03843 0.00000 12 8PX 0.01857 0.00929 0.00929 0.00000 13 8PY 0.01857 0.00929 0.00929 0.00000 14 8PZ 0.00606 0.00303 0.00303 0.00000 15 9PX 0.00141 0.00071 0.00071 0.00000 16 9PY 0.00141 0.00071 0.00071 0.00000 17 9PZ 0.00184 0.00092 0.00092 0.00000 18 10D 0 0.03707 0.01854 0.01854 0.00000 19 10D+1 0.01462 0.00731 0.00731 0.00000 20 10D-1 0.01462 0.00731 0.00731 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 0.00757 0.00378 0.00378 0.00000 24 11D+1 0.02337 0.01169 0.01169 0.00000 25 11D-1 0.02337 0.01169 0.01169 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 0.00801 0.00400 0.00400 0.00000 29 12F+1 0.01127 0.00564 0.00564 0.00000 30 12F-1 0.01127 0.00564 0.00564 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 Cl 1S 1.99998 0.99999 0.99999 0.00000 36 2S 1.90217 0.95108 0.95108 0.00000 37 3S 1.11872 0.55936 0.55936 0.00000 38 4S 0.18854 0.09427 0.09427 0.00000 39 5S 0.71270 0.35635 0.35635 0.00000 40 6PX 1.96055 0.98027 0.98027 0.00000 41 6PY 1.96055 0.98027 0.98027 0.00000 42 6PZ 1.96004 0.98002 0.98002 0.00000 43 7PX 0.95264 0.47632 0.47632 0.00000 44 7PY 0.95264 0.47632 0.47632 0.00000 45 7PZ 0.93513 0.46757 0.46757 0.00000 46 8PX 0.36155 0.18078 0.18078 0.00000 47 8PY 0.36155 0.18078 0.18078 0.00000 48 8PZ 0.35562 0.17781 0.17781 0.00000 49 9PX 0.63677 0.31838 0.31838 0.00000 50 9PY 0.63677 0.31838 0.31838 0.00000 51 9PZ 0.57180 0.28590 0.28590 0.00000 52 10D 0 0.00026 0.00013 0.00013 0.00000 53 10D+1 0.00015 0.00008 0.00008 0.00000 54 10D-1 0.00015 0.00008 0.00008 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 0.00174 0.00087 0.00087 0.00000 58 11D+1 0.00109 0.00054 0.00054 0.00000 59 11D-1 0.00109 0.00054 0.00054 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 0.00004 0.00002 0.00002 0.00000 63 12F+1 0.00004 0.00002 0.00002 0.00000 64 12F-1 0.00004 0.00002 0.00002 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 10.097227 0.330456 2 Cl 0.330456 17.241861 Atomic-Atomic Spin Densities. 1 2 1 Na 0.000000 0.000000 2 Cl 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 Na 0.572317 0.000000 2 Cl -0.572317 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 0.572317 0.000000 2 Cl -0.572317 0.000000 Electronic spatial extent (au): = 169.3378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -9.2291 Tot= 9.2291 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.2230 YY= -19.2230 ZZ= -10.5387 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8948 YY= -2.8948 ZZ= 5.7896 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -42.2310 XYY= 0.0000 XXY= 0.0000 XXZ= -9.1054 XZZ= 0.0000 YZZ= 0.0000 YYZ= -9.1054 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.7130 YYYY= -24.7130 ZZZZ= -111.5753 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.2377 XXZZ= -25.8705 YYZZ= -25.8705 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.191699366092D+01 E-N=-1.570713558738D+03 KE= 6.215026230719D+02 Symmetry A1 KE= 5.072106207084D+02 Symmetry A2 KE= 3.499338798273D-52 Symmetry B1 KE= 5.714600118172D+01 Symmetry B2 KE= 5.714600118172D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -104.699674 137.134277 2 O -40.500102 56.274155 3 O -10.425577 21.787835 4 O -7.891746 20.642812 5 O -7.891490 20.647225 6 O -7.891490 20.647225 7 O -2.821588 6.834351 8 O -1.544389 5.893621 9 O -1.544389 5.893621 10 O -1.544114 5.884263 11 O -0.939847 2.952265 12 O -0.367864 2.095353 13 O -0.351397 2.032155 14 O -0.351397 2.032155 15 V -0.016772 0.152064 16 V 0.024221 0.065322 17 V 0.024221 0.065322 18 V 0.043541 0.106440 19 V 0.086635 0.185018 20 V 0.086635 0.185018 21 V 0.099759 0.232596 22 V 0.140260 0.467038 23 V 0.162973 0.203261 24 V 0.162973 0.203261 25 V 0.202564 0.357433 26 V 0.202564 0.357433 27 V 0.237330 0.433088 28 V 0.303708 0.718637 29 V 0.303708 0.718637 30 V 0.359570 0.888154 31 V 0.482088 0.665527 32 V 0.482088 0.665527 33 V 0.500326 0.641122 34 V 0.500326 0.641122 35 V 0.509727 1.007398 36 V 0.536625 0.668019 37 V 0.536625 0.668019 38 V 0.546619 0.628663 39 V 0.546619 0.628663 40 V 0.558754 0.804070 41 V 0.593889 0.779435 42 V 0.593889 0.779435 43 V 0.677773 1.616802 44 V 0.677773 1.616802 45 V 0.831094 1.728247 46 V 0.838013 1.395055 47 V 0.838013 1.395055 48 V 0.934938 2.292083 49 V 1.042677 1.642174 50 V 1.042677 1.642174 51 V 1.424740 3.451218 52 V 1.791819 5.770086 53 V 2.392215 4.173557 54 V 2.392215 4.173557 55 V 2.466178 3.739264 56 V 2.466178 3.739264 57 V 2.493491 3.573360 58 V 2.528176 3.178837 59 V 2.528176 3.178837 60 V 2.549202 3.245432 61 V 2.549202 3.245432 62 V 2.621943 4.457671 63 V 2.655517 3.994169 64 V 2.655517 3.994169 65 V 2.756273 8.587334 66 V 2.756273 8.587334 67 V 2.947981 8.763651 68 V 5.701424 15.016953 Total kinetic energy from orbitals= 6.215026230719D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Na(23) 0.00000 0.00000 0.00000 0.00000 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 04:36:10 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Cl1Na1\LOOS\27-Mar-2019\0 \\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Na\Cl,1,2.3607642\\Ve rsion=ES64L-G09RevD.01\State=1-SG\HF=-621.4535391\MP2=-621.6543789\MP3 =-621.6717204\PUHF=-621.4535391\PMP2-0=-621.6543789\MP4SDQ=-621.670670 3\CCSD=-621.6703052\CCSD(T)=-621.6784103\RMSD=2.437e-09\PG=C*V [C*(Na1 Cl1)]\\@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 1 minutes 17.5 seconds. File lengths (MBytes): RWF= 100 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 04:36:10 2019.