Entering Gaussian System, Link 0=g09 Input=BeH.inp Output=BeH.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-98004.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 98005. 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 4-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #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 Thu Apr 4 17:56:34 2019, MaxMem= 13421772800 cpu: 2.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Be H 1 RBEH Variables: RBEH 1.34381 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= 9 1 AtmWgt= 9.0121825 1.0078250 NucSpn= 3 1 AtZEff= 0.0000000 0.0000000 NQMom= 5.2880000 0.0000000 NMagM= -1.1779000 2.7928460 AtZNuc= 4.0000000 1.0000000 Leave Link 101 at Thu Apr 4 17:56:34 2019, MaxMem= 13421772800 cpu: 1.1 (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 2 1 0 0.000000 0.000000 1.343807 --------------------------------------------------------------------- Stoichiometry BeH(2) Framework group C*V[C*(HBe)] 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 4 0 0.000000 0.000000 0.268761 2 1 0 0.000000 0.000000 -1.075046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835 Leave Link 202 at Thu Apr 4 17:56:35 2019, MaxMem= 13421772800 cpu: 0.3 (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 32 were deleted. AO basis set (Overlap normalization): Atom Be1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.507885565813 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 0.507885565813 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 0.507885565813 0.5890000000D-01 0.1000000000D+01 Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.507885565813 0.1829485000D-01 0.1000000000D+01 Atom Be1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.507885565813 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 0.507885565813 0.6018000000D-01 0.1000000000D+01 Atom Be1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.507885565813 0.1218579000D-01 0.1000000000D+01 Atom Be1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.507885565813 0.2380000000D+00 0.1000000000D+01 Atom Be1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.507885565813 0.6418714000D-01 0.1000000000D+01 Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 0.000000000000 -2.031542263251 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 0.000000000000 -2.031542263251 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -2.031542263251 0.2974000000D-01 0.1000000000D+01 Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 0.000000000000 -2.031542263251 0.7270000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 0.000000000000 -2.031542263251 0.1410000000D+00 0.1000000000D+01 There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 54 primitive gaussians, 34 cartesian basis functions 3 alpha electrons 2 beta electrons nuclear repulsion energy 1.5751579762 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 Thu Apr 4 17:56:35 2019, MaxMem= 13421772800 cpu: 1.0 (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= 32 RedAO= T EigKep= 6.66D-03 NBF= 16 2 7 7 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 Leave Link 302 at Thu Apr 4 17:56:35 2019, MaxMem= 13421772800 cpu: 3.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 17:56:35 2019, MaxMem= 13421772800 cpu: 0.5 (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= -15.1084411276571 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) The electronic state of the initial guess is 2-SG. Leave Link 401 at Thu Apr 4 17:56:35 2019, MaxMem= 13421772800 cpu: 4.8 (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=997226. IVT= 23142 IEndB= 23142 NGot= 13421772800 MDV= 13421670617 LenX= 13421670617 LenY= 13421669020 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= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -15.1356181508686 DIIS: error= 1.94D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -15.1356181508686 IErMin= 1 ErrMin= 1.94D-02 ErrMax= 1.94D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-02 BMatP= 1.05D-02 IDIUse=3 WtCom= 8.06D-01 WtEn= 1.94D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.146 Goal= None Shift= 0.000 GapD= 0.146 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.70D-03 MaxDP=6.84D-02 OVMax= 1.52D-01 Cycle 2 Pass 1 IDiag 1: E= -15.1413656413370 Delta-E= -0.005747490468 Rises=F Damp=T DIIS: error= 8.55D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -15.1413656413370 IErMin= 2 ErrMin= 8.55D-03 ErrMax= 8.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-03 BMatP= 1.05D-02 IDIUse=3 WtCom= 9.15D-01 WtEn= 8.55D-02 Coeff-Com: -0.631D+00 0.163D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.577D+00 0.158D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.02D-02 MaxDP=1.36D-01 DE=-5.75D-03 OVMax= 1.84D-01 Cycle 3 Pass 1 IDiag 1: E= -15.1440020051834 Delta-E= -0.002636363846 Rises=F Damp=F DIIS: error= 8.40D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -15.1440020051834 IErMin= 3 ErrMin= 8.40D-03 ErrMax= 8.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-03 BMatP= 2.39D-03 IDIUse=3 WtCom= 9.16D-01 WtEn= 8.40D-02 Coeff-Com: -0.522D+00 0.100D+01 0.519D+00 Coeff-En: 0.000D+00 0.261D+00 0.739D+00 Coeff: -0.478D+00 0.940D+00 0.538D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=8.39D-03 MaxDP=1.16D-01 DE=-2.64D-03 OVMax= 1.16D-01 Cycle 4 Pass 1 IDiag 1: E= -15.1493305607688 Delta-E= -0.005328555585 Rises=F Damp=F DIIS: error= 4.15D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -15.1493305607688 IErMin= 4 ErrMin= 4.15D-03 ErrMax= 4.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-04 BMatP= 1.46D-03 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.15D-02 Coeff-Com: -0.376D+00 0.696D+00 0.210D+00 0.470D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.360D+00 0.667D+00 0.201D+00 0.492D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.17D-03 MaxDP=1.62D-02 DE=-5.33D-03 OVMax= 1.56D-02 Cycle 5 Pass 1 IDiag 1: E= -15.1496680297194 Delta-E= -0.000337468951 Rises=F Damp=F DIIS: error= 2.88D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -15.1496680297194 IErMin= 5 ErrMin= 2.88D-03 ErrMax= 2.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 2.31D-04 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.88D-02 Coeff-Com: -0.196D+00 0.367D+00-0.854D-02-0.419D+00 0.126D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.190D+00 0.356D+00-0.829D-02-0.407D+00 0.125D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.66D-03 MaxDP=2.29D-02 DE=-3.37D-04 OVMax= 2.43D-02 Cycle 6 Pass 1 IDiag 1: E= -15.1500187775922 Delta-E= -0.000350747873 Rises=F Damp=F DIIS: error= 1.51D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -15.1500187775922 IErMin= 6 ErrMin= 1.51D-03 ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-05 BMatP= 1.30D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02 Coeff-Com: 0.348D-01-0.563D-01-0.103D+00-0.101D+01 0.923D+00 0.121D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.342D-01-0.554D-01-0.102D+00-0.992D+00 0.909D+00 0.121D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.84D-04 MaxDP=8.95D-03 DE=-3.51D-04 OVMax= 2.90D-02 Cycle 7 Pass 1 IDiag 1: E= -15.1501386509331 Delta-E= -0.000119873341 Rises=F Damp=F DIIS: error= 4.20D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -15.1501386509331 IErMin= 7 ErrMin= 4.20D-04 ErrMax= 4.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-06 BMatP= 3.67D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.20D-03 Coeff-Com: 0.510D-03-0.234D-02 0.286D-01-0.884D-01-0.163D-01 0.288D+00 Coeff-Com: 0.790D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.507D-03-0.233D-02 0.285D-01-0.880D-01-0.162D-01 0.287D+00 Coeff: 0.791D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.12D-04 MaxDP=6.16D-03 DE=-1.20D-04 OVMax= 7.72D-03 Cycle 8 Pass 1 IDiag 1: E= -15.1501500626795 Delta-E= -0.000011411746 Rises=F Damp=F DIIS: error= 2.80D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -15.1501500626795 IErMin= 8 ErrMin= 2.80D-05 ErrMax= 2.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-08 BMatP= 2.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-03-0.601D-03 0.422D-02 0.145D-01-0.270D-01 0.292D-01 Coeff-Com: 0.203D+00 0.776D+00 Coeff: 0.216D-03-0.601D-03 0.422D-02 0.145D-01-0.270D-01 0.292D-01 Coeff: 0.203D+00 0.776D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.50D-05 MaxDP=1.11D-03 DE=-1.14D-05 OVMax= 6.32D-04 Cycle 9 Pass 1 IDiag 1: E= -15.1501501832586 Delta-E= -0.000000120579 Rises=F Damp=F DIIS: error= 6.22D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -15.1501501832586 IErMin= 9 ErrMin= 6.22D-06 ErrMax= 6.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-10 BMatP= 3.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D-03-0.603D-03-0.131D-02 0.652D-02-0.384D-02-0.365D-02 Coeff-Com: 0.213D-01 0.203D+00 0.779D+00 Coeff: 0.372D-03-0.603D-03-0.131D-02 0.652D-02-0.384D-02-0.365D-02 Coeff: 0.213D-01 0.203D+00 0.779D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.24D-06 MaxDP=2.04D-04 DE=-1.21D-07 OVMax= 1.87D-04 Cycle 10 Pass 1 IDiag 1: E= -15.1501501866106 Delta-E= -0.000000003352 Rises=F Damp=F DIIS: error= 3.04D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -15.1501501866106 IErMin=10 ErrMin= 3.04D-06 ErrMax= 3.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-10 BMatP= 9.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-04 0.859D-04 0.516D-04-0.303D-03 0.153D-02-0.161D-02 Coeff-Com: -0.666D-02-0.151D-01 0.378D-01 0.984D+00 Coeff: -0.540D-04 0.859D-04 0.516D-04-0.303D-03 0.153D-02-0.161D-02 Coeff: -0.666D-02-0.151D-01 0.378D-01 0.984D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.64D-06 MaxDP=5.68D-05 DE=-3.35D-09 OVMax= 6.65D-05 Cycle 11 Pass 1 IDiag 1: E= -15.1501501874220 Delta-E= -0.000000000811 Rises=F Damp=F DIIS: error= 4.43D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -15.1501501874220 IErMin=11 ErrMin= 4.43D-07 ErrMax= 4.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-12 BMatP= 1.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-04 0.322D-04 0.485D-04-0.288D-03-0.176D-03 0.469D-03 Coeff-Com: -0.170D-03-0.805D-02-0.424D-01-0.123D+00 0.117D+01 Coeff: -0.195D-04 0.322D-04 0.485D-04-0.288D-03-0.176D-03 0.469D-03 Coeff: -0.170D-03-0.805D-02-0.424D-01-0.123D+00 0.117D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.49D-07 MaxDP=3.73D-06 DE=-8.11D-10 OVMax= 5.51D-06 Cycle 12 Pass 1 IDiag 1: E= -15.1501501874367 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -15.1501501874367 IErMin=12 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-13 BMatP= 3.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D-05-0.763D-05-0.964D-05 0.870D-04-0.901D-04-0.299D-04 Coeff-Com: 0.371D-03 0.233D-02 0.653D-02 0.116D-02-0.169D+00 0.116D+01 Coeff: 0.451D-05-0.763D-05-0.964D-05 0.870D-04-0.901D-04-0.299D-04 Coeff: 0.371D-03 0.233D-02 0.653D-02 0.116D-02-0.169D+00 0.116D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=2.26D-06 DE=-1.47D-11 OVMax= 2.87D-06 Cycle 13 Pass 1 IDiag 1: E= -15.1501501874378 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.37D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -15.1501501874378 IErMin=13 ErrMin= 3.37D-08 ErrMax= 3.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-14 BMatP= 3.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-06-0.876D-06-0.102D-05-0.182D-05 0.285D-04-0.172D-04 Coeff-Com: -0.387D-04 0.562D-04 0.123D-02 0.269D-02-0.151D-01-0.765D-01 Coeff-Com: 0.109D+01 Coeff: 0.506D-06-0.876D-06-0.102D-05-0.182D-05 0.285D-04-0.172D-04 Coeff: -0.387D-04 0.562D-04 0.123D-02 0.269D-02-0.151D-01-0.765D-01 Coeff: 0.109D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=4.79D-07 DE=-1.14D-12 OVMax= 5.77D-07 Cycle 14 Pass 1 IDiag 1: E= -15.1501501874379 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.05D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -15.1501501874379 IErMin=14 ErrMin= 3.05D-09 ErrMax= 3.05D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-16 BMatP= 2.27D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-08-0.419D-08 0.206D-06-0.939D-06-0.722D-06 0.361D-05 Coeff-Com: 0.249D-05-0.162D-04-0.144D-03-0.504D-03 0.469D-03-0.978D-02 Coeff-Com: -0.815D-01 0.109D+01 Coeff: 0.137D-08-0.419D-08 0.206D-06-0.939D-06-0.722D-06 0.361D-05 Coeff: 0.249D-05-0.162D-04-0.144D-03-0.504D-03 0.469D-03-0.978D-02 Coeff: -0.815D-01 0.109D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.72D-09 MaxDP=2.42D-08 DE=-6.75D-14 OVMax= 4.55D-08 SCF Done: E(ROHF) = -15.1501501874 A.U. after 14 cycles NFock= 14 Conv=0.17D-08 -V/T= 2.0006 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 1.514107758498D+01 PE=-3.791723072720D+01 EE= 6.050844978558D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Thu Apr 4 17:56:36 2019, MaxMem= 13421772800 cpu: 9.5 (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 = 0.5000 = 0.7500 S= 0.5000 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 2.65D-04 Largest core mixing into a valence orbital is 8.48D-05 Largest valence mixing into a core orbital is 2.90D-04 Largest core mixing into a valence orbital is 7.46D-05 Range of M.O.s used for correlation: 2 32 NBasis= 32 NAE= 3 NBE= 2 NFC= 1 NFV= 0 NROrb= 31 NOA= 2 NOB= 1 NVA= 29 NVB= 30 Singles contribution to E2= -0.1425333643D-03 Leave Link 801 at Thu Apr 4 17:56:36 2019, MaxMem= 13421772800 cpu: 3.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 2 LenV= 13421587836 LASXX= 7618 LTotXX= 7618 LenRXX= 7618 LTotAB= 8839 MaxLAS= 36890 LenRXY= 36890 NonZer= 39680 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 765404 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 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= 1 LenV= 13421587836 LASXX= 3896 LTotXX= 3896 LenRXX= 18445 LTotAB= 3870 MaxLAS= 18445 LenRXY= 3870 NonZer= 19840 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 743211 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 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 = 0.8392159331D-03 E2= -0.1260017677D-02 alpha-beta T2 = 0.1322472452D-01 E2= -0.2722760910D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1007089767D+01 E2 = -0.2863016014D-01 EUMP2 = -0.15178780347581D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.15150150187D+02 E(PMP2)= -0.15178780348D+02 Leave Link 804 at Thu Apr 4 17:56:36 2019, MaxMem= 13421772800 cpu: 2.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. 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=963130. 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= 528 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= 6 NAB= 2 NAA= 1 NBB= 0. DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. MP4(R+Q)= 0.79669999D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 3.5560245D-03 conv= 1.00D-05. RLE energy= -0.0282353518 E3= -0.75629522D-02 EROMP3= -0.15186343300D+02 E4(SDQ)= -0.21202769D-02 ROMP4(SDQ)= -0.15188463577D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.28229668E-01 E(Corr)= -15.178379856 NORM(A)= 0.10068541D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 6.2036432D-02 conv= 1.00D-05. RLE energy= -0.0288663711 DE(Corr)= -0.35691416E-01 E(CORR)= -15.185841603 Delta=-7.46D-03 NORM(A)= 0.10072009D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 5.8920106D-02 conv= 1.00D-05. RLE energy= -0.0306006895 DE(Corr)= -0.35883228E-01 E(CORR)= -15.186033416 Delta=-1.92D-04 NORM(A)= 0.10083130D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 4.9605645D-02 conv= 1.00D-05. RLE energy= -0.0062319833 DE(Corr)= -0.36469258E-01 E(CORR)= -15.186619445 Delta=-5.86D-04 NORM(A)= 0.10067691D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 1.7817136D-01 conv= 1.00D-05. RLE energy= -0.0384832155 DE(Corr)= -0.27721155E-01 E(CORR)= -15.177871342 Delta= 8.75D-03 NORM(A)= 0.10162819D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 5.6451810D-03 conv= 1.00D-05. RLE energy= -0.0395723111 DE(Corr)= -0.39258680E-01 E(CORR)= -15.189408868 Delta=-1.15D-02 NORM(A)= 0.10170710D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 5.2620261D-04 conv= 1.00D-05. RLE energy= -0.0395164257 DE(Corr)= -0.39559823E-01 E(CORR)= -15.189710010 Delta=-3.01D-04 NORM(A)= 0.10169517D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 2.7784147D-04 conv= 1.00D-05. RLE energy= -0.0395592052 DE(Corr)= -0.39535150E-01 E(CORR)= -15.189685337 Delta= 2.47D-05 NORM(A)= 0.10170391D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 8.0190902D-05 conv= 1.00D-05. RLE energy= -0.0395485902 DE(Corr)= -0.39554524E-01 E(CORR)= -15.189704711 Delta=-1.94D-05 NORM(A)= 0.10170168D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 3.2018083D-05 conv= 1.00D-05. RLE energy= -0.0395507134 DE(Corr)= -0.39549763E-01 E(CORR)= -15.189699951 Delta= 4.76D-06 NORM(A)= 0.10170210D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 9.3841775D-06 conv= 1.00D-05. RLE energy= -0.0395506887 DE(Corr)= -0.39550716E-01 E(CORR)= -15.189700903 Delta=-9.52D-07 NORM(A)= 0.10170208D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 3.1032093D-06 conv= 1.00D-05. RLE energy= -0.0395506951 DE(Corr)= -0.39550684E-01 E(CORR)= -15.189700871 Delta= 3.21D-08 NORM(A)= 0.10170208D+01 CI/CC converged in 12 iterations to DelEn= 3.21D-08 Conv= 1.00D-07 ErrA1= 3.10D-06 Conv= 1.00D-05 Largest amplitude= 3.32D-02 Time for triples= 65.12 seconds. T4(CCSD)= -0.44244919D-03 T5(CCSD)= -0.44375243D-05 CCSD(T)= -0.15190147758D+02 Discarding MO integrals. Leave Link 913 at Thu Apr 4 17:56:42 2019, MaxMem= 13421772800 cpu: 139.8 (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) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) The electronic state is 2-SG. Alpha occ. eigenvalues -- -4.71785 -0.48299 -0.31031 Alpha virt. eigenvalues -- 0.01887 0.01887 0.02848 0.04153 0.07141 Alpha virt. eigenvalues -- 0.07141 0.11105 0.17171 0.18757 0.18757 Alpha virt. eigenvalues -- 0.19363 0.19363 0.29559 0.34642 0.34642 Alpha virt. eigenvalues -- 0.36503 0.42908 0.51750 0.51750 0.68550 Alpha virt. eigenvalues -- 0.75129 0.75129 0.79653 0.79653 1.13664 Alpha virt. eigenvalues -- 1.32966 1.99335 1.99335 2.33433 Molecular Orbital Coefficients: 1 2 3 4 5 O O O V V Eigenvalues -- -4.71785 -0.48299 -0.31031 0.01887 0.01887 1 1 Be 1S 0.99853 -0.12104 -0.12886 0.00000 0.00000 2 2S 0.01457 0.31112 0.36296 0.00000 0.00000 3 3S -0.00909 0.25784 0.45521 0.00000 0.00000 4 4S 0.00034 0.02520 0.00134 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.13264 6 5PY 0.00000 0.00000 0.00000 0.13264 0.00000 7 5PZ 0.00110 -0.27028 0.43785 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.09514 9 6PY 0.00000 0.00000 0.00000 0.09514 0.00000 10 6PZ 0.00084 -0.10810 0.25026 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.91367 12 7PY 0.00000 0.00000 0.00000 0.91367 0.00000 13 7PZ 0.00068 -0.01154 0.00137 0.00000 0.00000 14 8D 0 0.00003 0.04019 0.01801 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00346 16 8D-1 0.00000 0.00000 0.00000 0.00346 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 -0.00061 0.02874 0.01237 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.01587 21 9D-1 0.00000 0.00000 0.00000 0.01587 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 24 2 H 1S 0.00174 0.40588 -0.12180 0.00000 0.00000 25 2S 0.00137 0.10025 -0.07712 0.00000 0.00000 26 3S 0.00286 -0.07123 0.00040 0.00000 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00445 28 4PY 0.00000 0.00000 0.00000 0.00445 0.00000 29 4PZ 0.00132 0.02226 -0.00473 0.00000 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.01091 31 5PY 0.00000 0.00000 0.00000 0.01091 0.00000 32 5PZ -0.00054 -0.04498 0.01499 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.02848 0.04153 0.07141 0.07141 0.11105 1 1 Be 1S -0.01044 0.05362 0.00000 0.00000 0.02162 2 2S 0.01358 -0.01860 0.00000 0.00000 -0.08513 3 3S -0.47663 -0.60246 0.00000 0.00000 -2.64358 4 4S -1.93191 1.98990 0.00000 0.00000 -3.49905 5 5PX 0.00000 0.00000 0.29588 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.29588 0.00000 7 5PZ -0.01565 -0.04683 0.00000 0.00000 0.18688 8 6PX 0.00000 0.00000 0.93510 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.93510 0.00000 10 6PZ 0.34606 -0.40390 0.00000 0.00000 1.45643 11 7PX 0.00000 0.00000 -0.66804 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 -0.66804 0.00000 13 7PZ 1.38660 0.30871 0.00000 0.00000 1.12100 14 8D 0 0.00248 0.00252 0.00000 0.00000 -0.04375 15 8D+1 0.00000 0.00000 -0.00625 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 -0.00625 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 -0.11955 0.05880 0.00000 0.00000 -0.34650 20 9D+1 0.00000 0.00000 -0.02971 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 -0.02971 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 24 2 H 1S 0.02632 0.00137 0.00000 0.00000 -0.08818 25 2S 0.27275 -0.11090 0.00000 0.00000 0.84746 26 3S 2.07796 -0.91055 0.00000 0.00000 6.09795 27 4PX 0.00000 0.00000 0.01518 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00000 0.01518 0.00000 29 4PZ 0.00158 -0.00409 0.00000 0.00000 -0.01398 30 5PX 0.00000 0.00000 -0.07296 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 -0.07296 0.00000 32 5PZ 0.05582 0.00226 0.00000 0.00000 0.27492 11 12 13 14 15 V V V V V Eigenvalues -- 0.17171 0.18757 0.18757 0.19363 0.19363 1 1 Be 1S 0.01288 0.00000 0.00000 0.00000 0.00000 2 2S -0.06338 0.00000 0.00000 0.00000 0.00000 3 3S -0.29825 0.00000 0.00000 0.00000 0.00000 4 4S 0.48478 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 -0.01527 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 -0.01527 0.00000 0.00000 7 5PZ 0.05324 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 -0.17979 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 -0.17979 0.00000 0.00000 10 6PZ 0.27711 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.02206 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.02206 0.00000 0.00000 13 7PZ -0.23980 0.00000 0.00000 0.00000 0.00000 14 8D 0 -0.02969 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 -0.00604 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 -0.00604 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 -0.05867 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.05867 19 9D 0 0.97313 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 1.13814 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 1.13814 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 1.02774 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 1.02774 24 2 H 1S 0.13561 0.00000 0.00000 0.00000 0.00000 25 2S 0.09738 0.00000 0.00000 0.00000 0.00000 26 3S -0.43443 0.00000 0.00000 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0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.09929 0.00000 0.00000 0.08601 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00090 0.00000 0.00000 0.00138 14 8D 0 0.00000 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 24 2 H 1S 0.00000 0.13548 0.00000 0.00000 0.04386 25 2S 0.00000 0.04065 0.00000 0.00000 0.02405 26 3S 0.00000 -0.00473 0.00000 0.00000 -0.00513 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00387 0.00000 0.00000 -0.00024 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 -0.00177 0.00000 0.00000 0.00376 11 12 13 14 15 11 7PX 0.00000 12 7PY 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00027 14 8D 0 0.00000 0.00000 0.00000 0.00355 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 0.00125 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 24 2 H 1S 0.00000 0.00000 0.00079 0.01536 0.00000 25 2S 0.00000 0.00000 0.00050 0.00149 0.00000 26 3S 0.00000 0.00000 -0.00054 -0.00011 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00000 -0.00001 0.00012 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00018 0.00079 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 0.00181 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 24 2 H 1S 0.00000 0.00000 0.00000 0.00555 0.00000 25 2S 0.00000 0.00000 0.00000 0.00139 0.00000 26 3S 0.00000 0.00000 0.00000 -0.00031 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00000 0.00000 -0.00016 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00109 0.00000 21 22 23 24 25 21 9D-1 0.00000 22 9D+2 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.00000 0.00000 0.34432 25 2S 0.00000 0.00000 0.00000 0.06217 0.02605 26 3S 0.00000 0.00000 0.00000 -0.01757 -0.01012 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.01016 27 4PX 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00000 0.00000 0.00102 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 31 32 31 5PY 0.00000 32 5PZ 0.00000 0.00427 Gross orbital populations: Total Alpha Beta Spin 1 1 Be 1S 1.99936 1.00003 0.99934 0.00069 2 2S 0.64569 0.43744 0.20825 0.22918 3 3S 0.62185 0.45715 0.16470 0.29245 4 4S 0.02193 0.01127 0.01066 0.00061 5 5PX 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.61151 0.45517 0.15635 0.29882 8 6PX 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.25297 0.20206 0.05091 0.15116 11 7PX 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00346 0.00188 0.00159 0.00029 14 8D 0 0.02247 0.01071 0.01176 -0.00105 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 0.01063 0.00508 0.00555 -0.00047 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 24 2 H 1S 0.71565 0.36987 0.34579 0.02408 25 2S 0.18012 0.08904 0.09108 -0.00204 26 3S -0.08167 -0.04077 -0.04090 0.00013 27 4PX 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00720 0.00358 0.00362 -0.00004 30 5PX 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 0.00000 32 5PZ -0.01119 -0.00249 -0.00870 0.00620 Condensed to atoms (all electrons): 1 2 1 Be 3.832598 0.357283 2 H 0.357283 0.452836 Atomic-Atomic Spin Densities. 1 2 1 Be 0.977084 -0.005420 2 H -0.005420 0.033757 Mulliken charges and spin densities: 1 2 1 Be -0.189881 0.971664 2 H 0.189881 0.028336 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Be 0.000000 1.000000 Electronic spatial extent (au): = 23.4697 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2830 Tot= 0.2830 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5946 YY= -6.5946 ZZ= -11.4395 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6150 YY= 1.6150 ZZ= -3.2299 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -5.8320 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0582 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.0582 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.4542 YYYY= -12.4542 ZZZZ= -44.4607 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.1514 XXZZ= -9.2526 YYZZ= -9.2526 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.575157976226D+00 E-N=-3.791723071961D+01 KE= 1.514107758498D+01 Symmetry A1 KE= 1.514107758498D+01 Symmetry A2 KE= 4.093125882290D-52 Symmetry B1 KE= 0.000000000000D+00 Symmetry B2 KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -4.717855 6.779312 2 O -0.482993 0.552807 3 O -0.310305 0.476840 4 V 0.018867 0.049923 5 V 0.018867 0.049923 6 V 0.028480 0.031889 7 V 0.041534 0.075734 8 V 0.071413 0.230408 9 V 0.071413 0.230408 10 V 0.111049 0.136857 11 V 0.171714 0.235926 12 V 0.187567 0.213542 13 V 0.187567 0.213542 14 V 0.193633 0.219034 15 V 0.193633 0.219034 16 V 0.295589 0.416996 17 V 0.346424 0.716585 18 V 0.346424 0.716585 19 V 0.365029 0.704042 20 V 0.429084 0.741123 21 V 0.517497 0.707144 22 V 0.517497 0.707144 23 V 0.685495 0.941643 24 V 0.751290 0.952237 25 V 0.751290 0.952237 26 V 0.796530 1.005590 27 V 0.796530 1.005590 28 V 1.136640 1.755459 29 V 1.329659 2.082413 30 V 1.993349 2.278441 31 V 1.993349 2.278441 32 V 2.334334 2.904726 Total kinetic energy from orbitals= 1.561791770290D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Be(9) 0.26945 -169.32350 -60.41883 -56.48024 2 H(1) 0.01358 60.68810 21.65502 20.24337 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.057260 -0.057260 0.114520 2 Atom -0.011342 -0.011342 0.022683 -------------------------------------------------------- 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 -0.0573 4.295 1.533 1.433 1.0000 0.0000 0.0000 1 Be(9) Bbb -0.0573 4.295 1.533 1.433 0.0000 1.0000 0.0000 Bcc 0.1145 -8.590 -3.065 -2.865 0.0000 0.0000 1.0000 Baa -0.0113 -6.051 -2.159 -2.018 1.0000 0.0000 0.0000 2 H(1) Bbb -0.0113 -6.051 -2.159 -2.018 0.0000 1.0000 0.0000 Bcc 0.0227 12.103 4.319 4.037 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 17:56:43 2019, MaxMem= 13421772800 cpu: 6.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Be1H1(2)\LOOS\04-Apr- 2019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34 380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1501502\MP2=-15.178 7803\MP3=-15.1863433\PUHF=-15.1501502\PMP2-0=-15.1787803\MP4SDQ=-15.18 84636\CCSD=-15.1897009\CCSD(T)=-15.1901478\RMSD=1.717e-09\PG=C*V [C*(H 1Be1)]\\@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 3 minutes 0.9 seconds. File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 17:56:43 2019.