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/42960/Gau-10103.inp" -scrdir="/mnt/beegfs/tmpdir/42960/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10104. 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 3-Apr-2019 ****************************************** ----------------------------------------- #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Apr 3 23:26:50 2019, MaxMem= 0 cpu: 0.1 (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 Wed Apr 3 23:26:50 2019, MaxMem= 33554432 cpu: 0.2 (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 Wed Apr 3 23:26:51 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 2 primitive shells out of 25 were deleted. AO basis set (Overlap normalization): Atom Be1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.2940000000D+04 0.6808458737D-03 0.4412000000D+03 0.5242960077D-02 0.1005000000D+03 0.2663953212D-01 0.2843000000D+02 0.1001463950D+00 0.9169000000D+01 0.2701437812D+00 0.3196000000D+01 0.4529540905D+00 0.1159000000D+01 0.2973339273D+00 Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.2940000000D+04 0.5041655189D-05 0.1005000000D+03 0.1593778144D-03 0.2843000000D+02 -0.1778962862D-02 0.9169000000D+01 -0.7234511580D-02 0.3196000000D+01 -0.7688272080D-01 0.1159000000D+01 -0.1622588292D+00 0.1811000000D+00 0.1094969306D+01 Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.5890000000D-01 0.1000000000D+01 Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.1829485000D-01 0.1000000000D+01 Atom Be1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 0.3619000000D+01 0.4556067900D-01 0.7110000000D+00 0.2650676513D+00 0.1951000000D+00 0.8035964108D+00 Atom Be1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 0.6018000000D-01 0.1000000000D+01 Atom Be1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 0.1218579000D-01 0.1000000000D+01 Atom Be1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 0.2380000000D+00 0.1000000000D+01 Atom Be1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 0.6418714000D-01 0.1000000000D+01 There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 23 basis functions, 43 primitive gaussians, 25 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 Wed Apr 3 23:26:51 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= 23 RedAO= T EigKep= 2.02D-01 NBF= 8 2 2 2 0 3 3 3 NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 0 3 3 3 Leave Link 302 at Wed Apr 3 23:26:51 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 3 23:26:52 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 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= -14.5114957919222 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) The electronic state of the initial guess is 1-A1G. Leave Link 401 at Wed Apr 3 23:26:52 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=891095. IVT= 21210 IEndB= 21210 NGot= 33554432 MDV= 33519322 LenX= 33519322 LenY= 33518256 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= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -14.5706960604779 DIIS: error= 1.98D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -14.5706960604779 IErMin= 1 ErrMin= 1.98D-02 ErrMax= 1.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-03 BMatP= 3.24D-03 IDIUse=3 WtCom= 8.02D-01 WtEn= 1.98D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.365 Goal= None Shift= 0.000 GapD= 0.365 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.46D-03 MaxDP=2.46D-02 OVMax= 1.65D-02 Cycle 2 Pass 1 IDiag 1: E= -14.5714867396672 Delta-E= -0.000790679189 Rises=F Damp=T DIIS: error= 1.06D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -14.5714867396672 IErMin= 2 ErrMin= 1.06D-02 ErrMax= 1.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-04 BMatP= 3.24D-03 IDIUse=3 WtCom= 8.94D-01 WtEn= 1.06D-01 Coeff-Com: -0.114D+01 0.214D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.102D+01 0.202D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=1.51D-03 MaxDP=1.44D-02 DE=-7.91D-04 OVMax= 4.53D-03 Cycle 3 Pass 1 IDiag 1: E= -14.5723777755725 Delta-E= -0.000891035905 Rises=F Damp=F DIIS: error= 2.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -14.5723777755725 IErMin= 3 ErrMin= 2.40D-04 ErrMax= 2.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-07 BMatP= 9.23D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03 Coeff-Com: 0.513D+00-0.974D+00 0.146D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.512D+00-0.972D+00 0.146D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=1.32D-04 MaxDP=1.27D-03 DE=-8.91D-04 OVMax= 1.85D-03 Cycle 4 Pass 1 IDiag 1: E= -14.5723797812986 Delta-E= -0.000002005726 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -14.5723797812986 IErMin= 4 ErrMin= 1.38D-05 ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 3.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D+00 0.319D+00-0.496D+00 0.135D+01 Coeff: -0.168D+00 0.319D+00-0.496D+00 0.135D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=2.53D-04 DE=-2.01D-06 OVMax= 1.22D-04 Cycle 5 Pass 1 IDiag 1: E= -14.5723797897005 Delta-E= -0.000000008402 Rises=F Damp=F DIIS: error= 3.99D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -14.5723797897005 IErMin= 5 ErrMin= 3.99D-07 ErrMax= 3.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-12 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.469D-02-0.893D-02 0.135D-01-0.624D-01 0.105D+01 Coeff: 0.469D-02-0.893D-02 0.135D-01-0.624D-01 0.105D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=4.61D-07 MaxDP=6.67D-06 DE=-8.40D-09 OVMax= 4.00D-06 Cycle 6 Pass 1 IDiag 1: E= -14.5723797897083 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 8.66D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -14.5723797897083 IErMin= 6 ErrMin= 8.66D-09 ErrMax= 8.66D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-16 BMatP= 1.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-04 0.308D-04-0.328D-04 0.537D-03-0.424D-02 0.100D+01 Coeff: -0.159D-04 0.308D-04-0.328D-04 0.537D-03-0.424D-02 0.100D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=6.84D-09 MaxDP=8.65D-08 DE=-7.82D-12 OVMax= 6.91D-08 SCF Done: E(ROHF) = -14.5723797897 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0002 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.456972745504D+01 PE=-3.362915485035D+01 EE= 4.487047605597D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Apr 3 23:26:53 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= 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 ExpMin= 1.22D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 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 3.50D-04 Largest core mixing into a valence orbital is 2.09D-04 Largest valence mixing into a core orbital is 3.50D-04 Largest core mixing into a valence orbital is 2.09D-04 Range of M.O.s used for correlation: 2 23 NBasis= 23 NAE= 2 NBE= 2 NFC= 1 NFV= 0 NROrb= 22 NOA= 1 NOB= 1 NVA= 21 NVB= 21 Singles contribution to E2= -0.1109369006D-19 Leave Link 801 at Wed Apr 3 23:26:54 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33380145 LASXX= 657 LTotXX= 657 LenRXX= 657 LTotAB= 844 MaxLAS= 7150 LenRXY= 7150 NonZer= 8008 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 728703 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 1. (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= 1 LenV= 33380145 LASXX= 657 LTotXX= 657 LenRXX= 657 LTotAB= 756 MaxLAS= 7150 LenRXY= 7150 NonZer= 8008 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 728703 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 1. (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 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.2746697907D-01 E2= -0.2577044662D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1013640458D+01 E2 = -0.2577044662D-01 EUMP2 = -0.14598150236323D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.14572379790D+02 E(PMP2)= -0.14598150236D+02 Leave Link 804 at Wed Apr 3 23:26:54 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=862803. 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= 276 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= 2 NAB= 1 NAA= 0 NBB= 0. DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.10740078D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 5.0615890D-03 conv= 1.00D-05. RLE energy= -0.0250815327 E3= -0.10032242D-01 EROMP3= -0.14608182478D+02 E4(SDQ)= -0.45417499D-02 ROMP4(SDQ)= -0.14612724228D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.25062610E-01 E(Corr)= -14.597442400 NORM(A)= 0.10128677D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.0072186D-02 conv= 1.00D-05. RLE energy= -0.0255308715 DE(Corr)= -0.34829085E-01 E(CORR)= -14.607208874 Delta=-9.77D-03 NORM(A)= 0.10133876D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.8418038D-02 conv= 1.00D-05. RLE energy= -0.0314952677 DE(Corr)= -0.35038961E-01 E(CORR)= -14.607418750 Delta=-2.10D-04 NORM(A)= 0.10221024D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.4631604D-02 conv= 1.00D-05. RLE energy= -0.0396994308 DE(Corr)= -0.38121943E-01 E(CORR)= -14.610501733 Delta=-3.08D-03 NORM(A)= 0.10384985D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.0623347D-02 conv= 1.00D-05. RLE energy= -0.0442305743 DE(Corr)= -0.42207696E-01 E(CORR)= -14.614587485 Delta=-4.09D-03 NORM(A)= 0.10496428D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2618789D-03 conv= 1.00D-05. RLE energy= -0.0443652151 DE(Corr)= -0.44393655E-01 E(CORR)= -14.616773445 Delta=-2.19D-03 NORM(A)= 0.10499133D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.8214540D-04 conv= 1.00D-05. RLE energy= -0.0445279972 DE(Corr)= -0.44443761E-01 E(CORR)= -14.616823550 Delta=-5.01D-05 NORM(A)= 0.10503778D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0730470D-05 conv= 1.00D-05. RLE energy= -0.0445274869 DE(Corr)= -0.44527979E-01 E(CORR)= -14.616907769 Delta=-8.42D-05 NORM(A)= 0.10503758D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.2882660D-06 conv= 1.00D-05. RLE energy= -0.0445277915 DE(Corr)= -0.44527610E-01 E(CORR)= -14.616907400 Delta= 3.69D-07 NORM(A)= 0.10503768D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.8697003D-07 conv= 1.00D-05. RLE energy= -0.0445277505 DE(Corr)= -0.44527771E-01 E(CORR)= -14.616907561 Delta=-1.61D-07 NORM(A)= 0.10503768D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.4889793D-07 conv= 1.00D-05. RLE energy= -0.0445277513 DE(Corr)= -0.44527751E-01 E(CORR)= -14.616907540 Delta= 2.09D-08 NORM(A)= 0.10503768D+01 CI/CC converged in 11 iterations to DelEn= 2.09D-08 Conv= 1.00D-07 ErrA1= 1.49D-07 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 2 2 7 7 -0.119005D+00 ABAB 2 2 9 9 -0.119005D+00 ABAB 2 2 8 8 -0.119005D+00 Largest amplitude= 1.19D-01 Time for triples= 0.00 seconds. T4(CCSD)= 0.00000000D+00 T5(CCSD)= 0.00000000D+00 CCSD(T)= -0.14616907540D+02 Discarding MO integrals. Leave Link 913 at Wed Apr 3 23:26:58 2019, MaxMem= 33554432 cpu: 1.6 (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) (EG) (T2G) (T2G) (T2G) (EG) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -4.73328 -0.30938 Alpha virt. eigenvalues -- 0.02152 0.02152 0.02152 0.04799 0.07945 Alpha virt. eigenvalues -- 0.07945 0.07945 0.20050 0.20050 0.20050 Alpha virt. eigenvalues -- 0.20050 0.20050 0.37510 0.37510 0.37510 Alpha virt. eigenvalues -- 0.39881 0.76438 0.76438 0.76438 0.76438 Alpha virt. eigenvalues -- 0.76438 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V Eigenvalues -- -4.73328 -0.30938 0.02152 0.02152 0.02152 1 1 Be 1S 0.99875 -0.18360 0.00000 0.00000 0.00000 2 2S 0.01244 0.48888 0.00000 0.00000 0.00000 3 3S -0.00592 0.56579 0.00000 0.00000 0.00000 4 4S 0.00177 0.01458 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.15171 6 5PY 0.00000 0.00000 0.00000 0.15171 0.00000 7 5PZ 0.00000 0.00000 0.15171 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.12243 9 6PY 0.00000 0.00000 0.00000 0.12243 0.00000 10 6PZ 0.00000 0.00000 0.12243 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 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0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.00000 12 7PY 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 21 9D-1 0.00000 22 9D+2 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Be 1S 2.00004 1.00002 1.00002 0.00000 2 2S 0.91126 0.45563 0.45563 0.00000 3 3S 1.06895 0.53448 0.53448 0.00000 4 4S 0.01975 0.00987 0.00987 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 23 9D-2 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): = 17.3715 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= -7.7884 YY= -7.7884 ZZ= -7.7884 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= -20.4059 YYYY= -20.4059 ZZZZ= -20.4059 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.8020 XXZZ= -6.8020 YYZZ= -6.8020 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-3.362915479559D+01 KE= 1.456972745504D+01 Symmetry AG KE= 1.456972745504D+01 Symmetry B1G KE= 6.139714933122D-62 Symmetry B2G KE= 6.713199578942D-62 Symmetry B3G KE= 4.651321121903D-62 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 -4.733285 6.785270 2 (A1G)--O -0.309381 0.499593 3 (T1U)--V 0.021523 0.055285 4 (T1U)--V 0.021523 0.055285 5 (T1U)--V 0.021523 0.055285 6 (A1G)--V 0.047995 0.100004 7 (T1U)--V 0.079451 0.233526 8 (T1U)--V 0.079451 0.233526 9 (T1U)--V 0.079451 0.233526 10 (EG)--V 0.200499 0.219023 11 (EG)--V 0.200499 0.219023 12 (T2G)--V 0.200499 0.219023 13 (T2G)--V 0.200499 0.219023 14 (T2G)--V 0.200499 0.219023 15 (T1U)--V 0.375097 0.851315 16 (T1U)--V 0.375097 0.851315 17 (T1U)--V 0.375097 0.851315 18 (A1G)--V 0.398806 0.705237 19 (EG)--V 0.764377 0.952248 20 (T2G)--V 0.764377 0.952248 21 (T2G)--V 0.764377 0.952248 22 (T2G)--V 0.764377 0.952248 23 (EG)--V 0.764377 0.952248 Total kinetic energy from orbitals= 1.456972745504D+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 Wed Apr 3 23:26:58 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Be1\LOOS\03-Apr-2019 \0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Be\\Version=ES6 4L-G09RevD.01\State=1-A1G\HF=-14.5723798\MP2=-14.5981502\MP3=-14.60818 25\PUHF=-14.5723798\PMP2-0=-14.5981502\MP4SDQ=-14.6127242\CCSD=-14.616 9075\CCSD(T)=-14.6169075\RMSD=6.842e-09\PG=OH [O(Be1)]\\@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 3.9 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 3 23:26:58 2019.