Entering Gaussian System, Link 0=g09 Input=Be.inp Output=Be.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-43512.inp" -scrdir="/mnt/beegfs/tmpdir/42184/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 43513. 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 29-Mar-2019 ****************************************** ------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint ------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Mar 29 11:48:45 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Be NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 IAtWgt= 9 AtmWgt= 9.0121825 NucSpn= 3 AtZEff= 0.0000000 NQMom= 5.2880000 NMagM= -1.1779000 AtZNuc= 4.0000000 Leave Link 101 at Fri Mar 29 11:48:45 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 4 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Be Framework group OH[O(Be)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Leave Link 202 at Fri Mar 29 11:48:46 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 4 primitive shells out of 33 were deleted. AO basis set (Overlap normalization): Atom Be1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.1463000000D+05 0.1327516170D-03 0.2191000000D+04 0.1035835056D-02 0.4982000000D+03 0.5434143175D-02 0.1409000000D+03 0.2232446363D-01 0.4586000000D+02 0.7612320048D-01 0.1647000000D+02 0.2034707062D+00 0.6319000000D+01 0.4053901546D+00 0.2535000000D+01 0.4144369862D+00 Atom Be1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.1409000000D+03 -0.3522177829D-03 0.4586000000D+02 -0.1571478792D-02 0.1647000000D+02 -0.1660997957D-01 0.6319000000D+01 -0.6834562510D-01 0.2535000000D+01 -0.3412886698D+00 0.1035000000D+01 -0.6320379960D+00 Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.2528000000D+00 0.1000000000D+01 Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.1052000000D+00 0.1000000000D+01 Atom Be1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.4261000000D-01 0.1000000000D+01 Atom Be1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 0.1403000000D+02 0.3343303856D-01 0.3168000000D+01 0.2090156248D+00 0.9024000000D+00 0.8463721749D+00 Atom Be1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 0.3036000000D+00 0.1000000000D+01 Atom Be1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 0.1130000000D+00 0.1000000000D+01 Atom Be1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 0.4286000000D-01 0.1000000000D+01 Atom Be1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 0.1072000000D+01 0.1000000000D+01 Atom Be1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 0.4410000000D+00 0.1000000000D+01 Atom Be1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 0.1811000000D+00 0.1000000000D+01 Atom Be1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 0.4810000000D+00 0.1000000000D+01 Atom Be1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 0.2550000000D+00 0.1000000000D+01 Atom Be1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000 0.4150000000D+00 0.1000000000D+01 There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 6 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 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 10 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 8 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. 55 basis functions, 88 primitive gaussians, 70 cartesian basis functions 2 alpha electrons 2 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Fri Mar 29 11:48:46 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 55 RedAO= T EigKep= 6.30D-02 NBF= 14 5 5 5 2 8 8 8 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8 Leave Link 302 at Fri Mar 29 11:48:47 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 29 11:48:47 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 4.26D-02 ExpMax= 1.46D+04 ExpMxC= 1.41D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -14.5152977889659 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (?A) (?A) (A2U) (?A) (?A) (?A) (?A) (T2G) (T2G) (T2G) (EG) (EG) (A1G) The electronic state of the initial guess is 1-A1G. Leave Link 401 at Fri Mar 29 11:48:47 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=5757962. IVT= 34895 IEndB= 34895 NGot= 33554432 MDV= 33204941 LenX= 33204941 LenY= 33199600 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -14.5677236830854 DIIS: error= 3.93D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -14.5677236830854 IErMin= 1 ErrMin= 3.93D-02 ErrMax= 3.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-02 BMatP= 1.82D-02 IDIUse=3 WtCom= 6.07D-01 WtEn= 3.93D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.374 Goal= None Shift= 0.000 GapD= 0.374 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.24D-03 MaxDP=4.02D-02 OVMax= 1.66D-02 Cycle 2 Pass 1 IDiag 1: E= -14.5702323292458 Delta-E= -0.002508646160 Rises=F Damp=T DIIS: error= 2.11D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -14.5702323292458 IErMin= 2 ErrMin= 2.11D-02 ErrMax= 2.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-03 BMatP= 1.82D-02 IDIUse=3 WtCom= 7.89D-01 WtEn= 2.11D-01 Coeff-Com: -0.111D+01 0.211D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.878D+00 0.188D+01 Gap= 0.354 Goal= None Shift= 0.000 RMSDP=9.13D-04 MaxDP=3.54D-02 DE=-2.51D-03 OVMax= 4.46D-03 Cycle 3 Pass 1 IDiag 1: E= -14.5729639285467 Delta-E= -0.002731599301 Rises=F Damp=F DIIS: error= 4.64D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -14.5729639285467 IErMin= 3 ErrMin= 4.64D-04 ErrMax= 4.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 5.06D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.64D-03 Coeff-Com: 0.292D+00-0.570D+00 0.128D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.290D+00-0.567D+00 0.128D+01 Gap= 0.354 Goal= None Shift= 0.000 RMSDP=1.57D-04 MaxDP=7.11D-03 DE=-2.73D-03 OVMax= 2.01D-03 Cycle 4 Pass 1 IDiag 1: E= -14.5729679902360 Delta-E= -0.000004061689 Rises=F Damp=F DIIS: error= 2.89D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -14.5729679902360 IErMin= 4 ErrMin= 2.89D-05 ErrMax= 2.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-08 BMatP= 1.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.743D-01 0.146D+00-0.404D+00 0.133D+01 Coeff: -0.743D-01 0.146D+00-0.404D+00 0.133D+01 Gap= 0.354 Goal= None Shift= 0.000 RMSDP=2.93D-05 MaxDP=1.31D-03 DE=-4.06D-06 OVMax= 3.86D-04 Cycle 5 Pass 1 IDiag 1: E= -14.5729680886497 Delta-E= -0.000000098414 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -14.5729680886497 IErMin= 5 ErrMin= 1.34D-06 ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-11 BMatP= 1.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.596D-02-0.117D-01 0.323D-01-0.119D+00 0.109D+01 Coeff: 0.596D-02-0.117D-01 0.323D-01-0.119D+00 0.109D+01 Gap= 0.354 Goal= None Shift= 0.000 RMSDP=3.96D-07 MaxDP=1.44D-05 DE=-9.84D-08 OVMax= 8.61D-06 Cycle 6 Pass 1 IDiag 1: E= -14.5729680887089 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -14.5729680887089 IErMin= 6 ErrMin= 1.52D-07 ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-13 BMatP= 1.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-03 0.100D-02-0.272D-02 0.109D-01-0.192D+00 0.118D+01 Coeff: -0.508D-03 0.100D-02-0.272D-02 0.109D-01-0.192D+00 0.118D+01 Gap= 0.354 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=5.74D-07 DE=-5.93D-11 OVMax= 7.33D-07 Cycle 7 Pass 1 IDiag 1: E= -14.5729680887094 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.12D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -14.5729680887094 IErMin= 7 ErrMin= 2.12D-09 ErrMax= 2.12D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-17 BMatP= 1.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-05 0.486D-05-0.195D-04 0.252D-04 0.365D-02-0.298D-01 Coeff-Com: 0.103D+01 Coeff: -0.247D-05 0.486D-05-0.195D-04 0.252D-04 0.365D-02-0.298D-01 Coeff: 0.103D+01 Gap= 0.354 Goal= None Shift= 0.000 RMSDP=4.89D-10 MaxDP=2.23D-08 DE=-5.12D-13 OVMax= 6.40D-09 SCF Done: E(ROHF) = -14.5729680887 A.U. after 7 cycles NFock= 7 Conv=0.49D-09 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.457294686940D+01 PE=-3.363509746278D+01 EE= 4.489182504668D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Fri Mar 29 11:48:49 2019, MaxMem= 33554432 cpu: 1.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 2 NBE= 2 NFC= 0 NFV= 0 NROrb= 55 NOA= 2 NOB= 2 NVA= 53 NVB= 53 Singles contribution to E2= -0.1213500891D-20 Leave Link 801 at Fri Mar 29 11:48:50 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= 2 LenV= 33218570 LASXX= 20664 LTotXX= 20664 LenRXX= 20664 LTotAB= 22585 MaxLAS= 273350 LenRXY= 273350 NonZer= 301070 LenScr= 786432 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1080446 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 2. (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= 2 LenV= 33218570 LASXX= 20664 LTotXX= 20664 LenRXX= 20664 LTotAB= 20772 MaxLAS= 273350 LenRXY= 273350 NonZer= 301070 LenScr= 786432 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1080446 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 2. (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 = 0.6427688914D-04 E2= -0.4953970781D-03 alpha-beta T2 = 0.2998188190D-01 E2= -0.4788754978D-01 beta-beta T2 = 0.6427688914D-04 E2= -0.4953970781D-03 ANorm= 0.1014943563D+01 E2 = -0.4887834393D-01 EUMP2 = -0.14621846432641D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.14572968089D+02 E(PMP2)= -0.14621846433D+02 Leave Link 804 at Fri Mar 29 11:48:53 2019, MaxMem= 33554432 cpu: 3.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=5706150. 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= 1540 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= 10 NAB= 4 NAA= 1 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. MP4(R+Q)= 0.10611162D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 6.7532402D-03 conv= 1.00D-05. RLE energy= -0.0479151373 E3= -0.96285932D-02 EROMP3= -0.14631475026D+02 E4(SDQ)= -0.41568974D-02 ROMP4(SDQ)= -0.14635631923D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.47895775E-01 E(Corr)= -14.620863863 NORM(A)= 0.10139311D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 7.8383950D-02 conv= 1.00D-05. RLE energy= -0.0487717215 DE(Corr)= -0.57232971E-01 E(CORR)= -14.630201060 Delta=-9.34D-03 NORM(A)= 0.10148432D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 7.5024624D-02 conv= 1.00D-05. RLE energy= -0.0521036024 DE(Corr)= -0.57638683E-01 E(CORR)= -14.630606771 Delta=-4.06D-04 NORM(A)= 0.10192510D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 6.1650278D-02 conv= 1.00D-05. RLE energy= -0.1493472338 DE(Corr)= -0.59316468E-01 E(CORR)= -14.632284557 Delta=-1.68D-03 NORM(A)= 0.14555600D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 4.3643197D-01 conv= 1.00D-05. RLE energy= -0.0912949252 DE(Corr)= -0.99483643E-01 E(CORR)= -14.672451732 Delta=-4.02D-02 NORM(A)= 0.11297150D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 1.1356089D-01 conv= 1.00D-05. RLE energy= -0.0651706956 DE(Corr)= -0.77844318E-01 E(CORR)= -14.650812407 Delta= 2.16D-02 NORM(A)= 0.10447444D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 6.7675894D-03 conv= 1.00D-05. RLE energy= -0.0658069812 DE(Corr)= -0.65886658E-01 E(CORR)= -14.638854747 Delta= 1.20D-02 NORM(A)= 0.10464999D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 3.8305945D-03 conv= 1.00D-05. RLE energy= -0.0667851440 DE(Corr)= -0.66208866E-01 E(CORR)= -14.639176954 Delta=-3.22D-04 NORM(A)= 0.10492998D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 7.8796448D-04 conv= 1.00D-05. RLE energy= -0.0666729519 DE(Corr)= -0.66704376E-01 E(CORR)= -14.639672465 Delta=-4.96D-04 NORM(A)= 0.10489697D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 2.4758668D-04 conv= 1.00D-05. RLE energy= -0.0666197595 DE(Corr)= -0.66646635E-01 E(CORR)= -14.639614724 Delta= 5.77D-05 NORM(A)= 0.10488168D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 3.7324717D-06 conv= 1.00D-05. RLE energy= -0.0666201918 DE(Corr)= -0.66619935E-01 E(CORR)= -14.639588024 Delta= 2.67D-05 NORM(A)= 0.10488180D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 7.8401422D-07 conv= 1.00D-05. RLE energy= -0.0666200904 DE(Corr)= -0.66620137E-01 E(CORR)= -14.639588226 Delta=-2.02D-07 NORM(A)= 0.10488178D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 1.3361974D-07 conv= 1.00D-05. RLE energy= -0.0666200892 DE(Corr)= -0.66620091E-01 E(CORR)= -14.639588179 Delta= 4.63D-08 NORM(A)= 0.10488178D+01 CI/CC converged in 13 iterations to DelEn= 4.63D-08 Conv= 1.00D-07 ErrA1= 1.34D-07 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 2 2 3 3 -0.113232D+00 ABAB 2 2 5 5 -0.113232D+00 ABAB 2 2 4 4 -0.113232D+00 Largest amplitude= 1.13D-01 Time for triples= 4.81 seconds. T4(CCSD)= -0.50311438D-03 T5(CCSD)= 0.83010787D-05 CCSD(T)= -0.14640082993D+02 Discarding MO integrals. Leave Link 913 at Fri Mar 29 11:49:22 2019, MaxMem= 33554432 cpu: 8.1 (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 (A1G) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (?B) (?B) (?B) (?B) (T2G) (?B) (?B) (T2G) (T2G) (T1U) (T1U) (T1U) (?A) (A2U) (?A) (?A) (?A) (?A) (?A) (EG) (T2G) (EG) (T2G) (T2G) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -4.73263 -0.30926 Alpha virt. eigenvalues -- 0.04498 0.04498 0.04498 0.13319 0.20166 Alpha virt. eigenvalues -- 0.20166 0.20166 0.48047 0.48047 0.48047 Alpha virt. eigenvalues -- 0.48047 0.48047 0.69501 0.69501 0.69501 Alpha virt. eigenvalues -- 0.73199 0.94815 0.94815 0.94815 0.94815 Alpha virt. eigenvalues -- 0.94815 0.94815 0.94815 1.54540 1.54540 Alpha virt. eigenvalues -- 1.54540 1.54540 1.54540 2.13141 2.13141 Alpha virt. eigenvalues -- 2.13141 2.13141 2.13141 2.13141 2.13141 Alpha virt. eigenvalues -- 2.13141 2.13141 2.43797 2.43797 2.43797 Alpha virt. eigenvalues -- 2.53640 2.53640 2.53640 2.53640 2.53640 Alpha virt. eigenvalues -- 2.53640 2.53640 4.24783 4.24783 4.24783 Alpha virt. eigenvalues -- 4.24783 4.24783 7.10682 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V Eigenvalues -- -4.73263 -0.30926 0.04498 0.04498 0.04498 1 1 Be 1S 0.68732 -0.12496 0.00000 0.00000 0.00000 2 2S -0.35185 0.19176 0.00000 0.00000 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0.00000 49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000 53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000 54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (EG)--V (T2G)--V (T2G)--V (T2G)--V (T1U)--V Eigenvalues -- 0.48047 0.48047 0.48047 0.48047 0.69501 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 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 0.00000 0.00000 0.00000 0.00000 -0.13647 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 0.00000 0.00000 0.00000 0.00000 -1.52078 12 8PX 0.00000 0.00000 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0.00000 48 15G+1 0.00000 0.00000 0.00000 49 15G-1 0.00000 0.00000 0.00000 0.00000 50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000 53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000 54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 15G-2 0.00000 52 15G+3 0.00000 0.00000 53 15G-3 0.00000 0.00000 0.00000 54 15G+4 0.00000 0.00000 0.00000 0.00000 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Be 1S 1.36396 0.68198 0.68198 0.00000 2 2S 0.59411 0.29705 0.29705 0.00000 3 3S 0.40378 0.20189 0.20189 0.00000 4 4S 1.11644 0.55822 0.55822 0.00000 5 5S 0.52171 0.26086 0.26086 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 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13F+2 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 47 15G 0 0.00000 0.00000 0.00000 0.00000 48 15G+1 0.00000 0.00000 0.00000 0.00000 49 15G-1 0.00000 0.00000 0.00000 0.00000 50 15G+2 0.00000 0.00000 0.00000 0.00000 51 15G-2 0.00000 0.00000 0.00000 0.00000 52 15G+3 0.00000 0.00000 0.00000 0.00000 53 15G-3 0.00000 0.00000 0.00000 0.00000 54 15G+4 0.00000 0.00000 0.00000 0.00000 55 15G-4 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 Be 4.000000 Atomic-Atomic Spin Densities. 1 1 Be 0.000000 Mulliken charges and spin densities: 1 2 1 Be 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 Be 0.000000 0.000000 Electronic spatial extent (au): = 17.3135 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= -7.7624 YY= -7.7624 ZZ= -7.7624 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.3311 YYYY= -20.3311 ZZZZ= -20.3311 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.7770 XXZZ= -6.7770 YYZZ= -6.7770 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-3.363509746969D+01 KE= 1.457294686940D+01 Symmetry AG KE= 1.457294686940D+01 Symmetry B1G KE= 1.351310943375D-61 Symmetry B2G KE= 1.547089309799D-61 Symmetry B3G KE= 1.158349797158D-61 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 0.000000000000D+00 Symmetry B2U KE= 0.000000000000D+00 Symmetry B3U KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -4.732633 6.785344 2 (A1G)--O -0.309260 0.501130 3 (T1U)--V 0.044977 0.170963 4 (T1U)--V 0.044977 0.170963 5 (T1U)--V 0.044977 0.170963 6 (A1G)--V 0.133194 0.284117 7 (T1U)--V 0.201664 0.422276 8 (T1U)--V 0.201664 0.422276 9 (T1U)--V 0.201664 0.422276 10 (EG)--V 0.480468 0.576216 11 (EG)--V 0.480468 0.576216 12 (T2G)--V 0.480468 0.576216 13 (T2G)--V 0.480468 0.576216 14 (T2G)--V 0.480468 0.576216 15 (T1U)--V 0.695008 1.164013 16 (T1U)--V 0.695008 1.164013 17 (T1U)--V 0.695008 1.164013 18 (A1G)--V 0.731989 1.582463 19 V 0.948151 1.019604 20 V 0.948151 1.019604 21 V 0.948151 1.019604 22 (A2U)--V 0.948151 1.019604 23 V 0.948151 1.019604 24 V 0.948151 1.019604 25 V 0.948151 1.019604 26 (EG)--V 1.545400 1.876946 27 (EG)--V 1.545400 1.876946 28 (T2G)--V 1.545400 1.876946 29 (T2G)--V 1.545400 1.876946 30 (T2G)--V 1.545400 1.876946 31 V 2.131409 2.282500 32 V 2.131409 2.282500 33 V 2.131409 2.282500 34 V 2.131409 2.282500 35 (T2G)--V 2.131409 2.282500 36 V 2.131409 2.282500 37 V 2.131409 2.282500 38 (T2G)--V 2.131409 2.282500 39 (T2G)--V 2.131409 2.282500 40 (T1U)--V 2.437973 4.237383 41 (T1U)--V 2.437973 4.237383 42 (T1U)--V 2.437973 4.237383 43 V 2.536397 2.848542 44 (A2U)--V 2.536397 2.848542 45 V 2.536397 2.848542 46 V 2.536397 2.848542 47 V 2.536397 2.848542 48 V 2.536397 2.848542 49 V 2.536397 2.848542 50 (EG)--V 4.247832 5.210934 51 (T2G)--V 4.247832 5.210934 52 (EG)--V 4.247832 5.210934 53 (T2G)--V 4.247832 5.210934 54 (T2G)--V 4.247832 5.210934 55 (A1G)--V 7.106824 17.824500 Total kinetic energy from orbitals= 1.457294686940D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Be(9) 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 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 Be(9) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 29 11:49:22 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\Be1\LOOS\29-Mar-2019\0\ \#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\0, 1\Be\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-14.5729681\MP2=-14.6218 464\MP3=-14.631475\PUHF=-14.5729681\PMP2-0=-14.6218464\MP4SDQ=-14.6356 319\CCSD=-14.6395882\CCSD(T)=-14.640083\RMSD=4.887e-10\PG=OH [O(Be1)]\ \@ LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 0 hours 0 minutes 14.4 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 29 11:49:22 2019.