Entering Gaussian System, Link 0=g09 Input=BeH.inp Output=BeH.out AtFile(1): Be.gbs AtFile(1): H.gbs Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44040/Gau-35804.inp" -scrdir="/mnt/beegfs/tmpdir/44040/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35805. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 9-Apr-2019 ****************************************** --------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint --------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Tue Apr 9 11:31:12 2019, MaxMem= 0 cpu: 0.0 (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 Tue Apr 9 11:31:12 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 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 Tue Apr 9 11:31:12 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 S 9 1.00 Exponent= 6.8630000000D+03 Coefficients= 2.3600000000D-04 Exponent= 1.0300000000D+03 Coefficients= 1.8260000000D-03 Exponent= 2.3470000000D+02 Coefficients= 9.4520000000D-03 Exponent= 6.6560000000D+01 Coefficients= 3.7957000000D-02 Exponent= 2.1690000000D+01 Coefficients= 1.1996500000D-01 Exponent= 7.7340000000D+00 Coefficients= 2.8216200000D-01 Exponent= 2.9160000000D+00 Coefficients= 4.2740400000D-01 Exponent= 1.1300000000D+00 Coefficients= 2.6627800000D-01 Exponent= 1.1010000000D-01 Coefficients= -7.2750000000D-03 S 9 1.00 Exponent= 6.8630000000D+03 Coefficients= -4.3000000000D-05 Exponent= 1.0300000000D+03 Coefficients= -3.3300000000D-04 Exponent= 2.3470000000D+02 Coefficients= -1.7360000000D-03 Exponent= 6.6560000000D+01 Coefficients= -7.0120000000D-03 Exponent= 2.1690000000D+01 Coefficients= -2.3126000000D-02 Exponent= 7.7340000000D+00 Coefficients= -5.8138000000D-02 Exponent= 2.9160000000D+00 Coefficients= -1.1455600000D-01 Exponent= 1.1300000000D+00 Coefficients= -1.3590800000D-01 Exponent= 1.1010000000D-01 Coefficients= 5.7744100000D-01 S 1 1.00 Exponent= 2.5770000000D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 4.4090000000D-02 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 4.6040000000D+00 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 1.6170000000D+00 Coefficients= 1.0000000000D+00 P 3 1.00 Exponent= 7.4360000000D+00 Coefficients= 1.0736000000D-02 Exponent= 1.5770000000D+00 Coefficients= 6.2854000000D-02 Exponent= 4.3520000000D-01 Coefficients= 2.4818000000D-01 P 1 1.00 Exponent= 1.4380000000D-01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 4.9940000000D-02 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 1.4497000000D+01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 3.7870000000D+00 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 3.4800000000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 1.8030000000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 9.1830000000D+00 Coefficients= 1.0000000000D+00 F 1 1.00 Exponent= 3.2500000000D-01 Coefficients= 1.0000000000D+00 **** Centers: 2 S 3 1.00 Exponent= 3.3870000000D+01 Coefficients= 6.0680000000D-03 Exponent= 5.0950000000D+00 Coefficients= 4.5308000000D-02 Exponent= 1.1590000000D+00 Coefficients= 2.0282200000D-01 S 1 1.00 Exponent= 3.2580000000D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 1.0270000000D-01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 1.4070000000D+00 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 3.8800000000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 1.0570000000D+00 Coefficients= 1.0000000000D+00 **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 41 were deleted. AO basis set (Overlap normalization): Atom Be1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.507885565813 0.6863000000D+04 0.2378487177D-03 0.1030000000D+04 0.1840300287D-02 0.2347000000D+03 0.9525866910D-02 0.6656000000D+02 0.3825311494D-01 0.2169000000D+02 0.1208886148D+00 0.7734000000D+01 0.2842867166D+00 0.2916000000D+01 0.4302852592D+00 0.1130000000D+01 0.2672517088D+00 Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.507885565813 0.2347000000D+03 -0.2265484465D-04 0.6656000000D+02 -0.1659512842D-03 0.2169000000D+02 -0.2303610689D-02 0.7734000000D+01 -0.1232783480D-01 0.2916000000D+01 -0.6755400228D-01 0.1130000000D+01 -0.1611681351D+00 0.1101000000D+00 0.1063004003D+01 Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.507885565813 0.2577000000D+00 0.1000000000D+01 Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.507885565813 0.4409000000D-01 0.1000000000D+01 Atom Be1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.507885565813 0.4604000000D+01 0.1000000000D+01 Atom Be1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.507885565813 0.1617000000D+01 0.1000000000D+01 Atom Be1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.507885565813 0.7436000000D+01 0.3654877802D-01 0.1577000000D+01 0.2139751205D+00 0.4352000000D+00 0.8448841030D+00 Atom Be1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.507885565813 0.1438000000D+00 0.1000000000D+01 Atom Be1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.507885565813 0.4994000000D-01 0.1000000000D+01 Atom Be1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.507885565813 0.1449700000D+02 0.1000000000D+01 Atom Be1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.507885565813 0.3787000000D+01 0.1000000000D+01 Atom Be1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.507885565813 0.3480000000D+00 0.1000000000D+01 Atom Be1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.507885565813 0.1803000000D+00 0.1000000000D+01 Atom Be1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.507885565813 0.9183000000D+01 0.1000000000D+01 Atom Be1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.507885565813 0.3250000000D+00 0.1000000000D+01 Atom H2 Shell 16 S 3 bf 44 - 44 0.000000000000 0.000000000000 -2.031542263251 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H2 Shell 17 S 1 bf 45 - 45 0.000000000000 0.000000000000 -2.031542263251 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 18 S 1 bf 46 - 46 0.000000000000 0.000000000000 -2.031542263251 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 19 P 1 bf 47 - 49 0.000000000000 0.000000000000 -2.031542263251 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 20 P 1 bf 50 - 52 0.000000000000 0.000000000000 -2.031542263251 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 -2.031542263251 0.1057000000D+01 0.1000000000D+01 There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 14 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 85 primitive gaussians, 64 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 Tue Apr 9 11:31:12 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= 57 RedAO= T EigKep= 1.02D-02 NBF= 26 5 13 13 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 26 5 13 13 Leave Link 302 at Tue Apr 9 11:31:13 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 9 11:31:13 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 4.41D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 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= -15.1161526938034 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (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 Tue Apr 9 11:31:13 2019, MaxMem= 33554432 cpu: 0.1 (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=3365631. IVT= 31763 IEndB= 31763 NGot= 33554432 MDV= 32801193 LenX= 32801193 LenY= 32796656 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= 1653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -15.1330050667650 DIIS: error= 3.70D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -15.1330050667650 IErMin= 1 ErrMin= 3.70D-02 ErrMax= 3.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-02 BMatP= 2.89D-02 IDIUse=3 WtCom= 6.30D-01 WtEn= 3.70D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 GapD= 0.158 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.57D-03 MaxDP=1.34D-01 OVMax= 1.43D-01 Cycle 2 Pass 1 IDiag 1: E= -15.1412360788166 Delta-E= -0.008231012052 Rises=F Damp=T DIIS: error= 1.86D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -15.1412360788166 IErMin= 2 ErrMin= 1.86D-02 ErrMax= 1.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-03 BMatP= 2.89D-02 IDIUse=3 WtCom= 8.14D-01 WtEn= 1.86D-01 Coeff-Com: -0.916D+00 0.192D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.746D+00 0.175D+01 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=3.21D-03 MaxDP=1.04D-01 DE=-8.23D-03 OVMax= 1.10D-01 Cycle 3 Pass 1 IDiag 1: E= -15.1491236859457 Delta-E= -0.007887607129 Rises=F Damp=F DIIS: error= 7.41D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -15.1491236859457 IErMin= 3 ErrMin= 7.41D-03 ErrMax= 7.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-04 BMatP= 7.53D-03 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.41D-02 Coeff-Com: -0.503D+00 0.931D+00 0.572D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.466D+00 0.862D+00 0.604D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=3.12D-03 MaxDP=1.18D-01 DE=-7.89D-03 OVMax= 6.73D-02 Cycle 4 Pass 1 IDiag 1: E= -15.1518658420407 Delta-E= -0.002742156095 Rises=F Damp=F DIIS: error= 4.08D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -15.1518658420407 IErMin= 4 ErrMin= 4.08D-03 ErrMax= 4.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 9.67D-04 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.08D-02 Coeff-Com: -0.290D+00 0.538D+00 0.612D-01 0.690D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.278D+00 0.516D+00 0.587D-01 0.703D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=5.42D-04 MaxDP=1.53D-02 DE=-2.74D-03 OVMax= 1.56D-02 Cycle 5 Pass 1 IDiag 1: E= -15.1521898754401 Delta-E= -0.000324033399 Rises=F Damp=F DIIS: error= 2.57D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -15.1521898754401 IErMin= 5 ErrMin= 2.57D-03 ErrMax= 2.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-05 BMatP= 1.68D-04 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.57D-02 Coeff-Com: 0.350D-01-0.604D-01-0.125D+00-0.134D+01 0.249D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.341D-01-0.588D-01-0.122D+00-0.131D+01 0.246D+01 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=1.08D-03 MaxDP=2.99D-02 DE=-3.24D-04 OVMax= 3.10D-02 Cycle 6 Pass 1 IDiag 1: E= -15.1523976823954 Delta-E= -0.000207806955 Rises=F Damp=F DIIS: error= 2.54D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -15.1523976823954 IErMin= 6 ErrMin= 2.54D-04 ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 6.55D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 Coeff-Com: 0.218D-02-0.552D-02 0.421D-01-0.418D-01 0.376D-01 0.965D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.218D-02-0.550D-02 0.420D-01-0.417D-01 0.375D-01 0.966D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=1.65D-04 MaxDP=4.34D-03 DE=-2.08D-04 OVMax= 4.27D-03 Cycle 7 Pass 1 IDiag 1: E= -15.1524026218172 Delta-E= -0.000004939422 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -15.1524026218172 IErMin= 7 ErrMin= 1.44D-05 ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-09 BMatP= 1.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.739D-03-0.131D-02-0.466D-03 0.396D-01-0.583D-01 0.399D-01 Coeff-Com: 0.980D+00 Coeff: 0.739D-03-0.131D-02-0.466D-03 0.396D-01-0.583D-01 0.399D-01 Coeff: 0.980D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=7.81D-06 MaxDP=3.46D-04 DE=-4.94D-06 OVMax= 1.88D-04 Cycle 8 Pass 1 IDiag 1: E= -15.1524026347596 Delta-E= -0.000000012942 Rises=F Damp=F DIIS: error= 3.80D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -15.1524026347596 IErMin= 8 ErrMin= 3.80D-06 ErrMax= 3.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-10 BMatP= 4.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-03 0.227D-03 0.186D-03-0.580D-02 0.836D-02-0.188D-01 Coeff-Com: -0.235D+00 0.125D+01 Coeff: -0.130D-03 0.227D-03 0.186D-03-0.580D-02 0.836D-02-0.188D-01 Coeff: -0.235D+00 0.125D+01 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=4.22D-05 DE=-1.29D-08 OVMax= 5.12D-05 Cycle 9 Pass 1 IDiag 1: E= -15.1524026358821 Delta-E= -0.000000001123 Rises=F Damp=F DIIS: error= 9.13D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -15.1524026358821 IErMin= 9 ErrMin= 9.13D-07 ErrMax= 9.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 3.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D-04 0.839D-04 0.174D-03-0.166D-02 0.184D-02 0.103D-02 Coeff-Com: -0.388D-01-0.527D-01 0.109D+01 Coeff: -0.499D-04 0.839D-04 0.174D-03-0.166D-02 0.184D-02 0.103D-02 Coeff: -0.388D-01-0.527D-01 0.109D+01 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=5.88D-06 DE=-1.12D-09 OVMax= 7.59D-06 Cycle 10 Pass 1 IDiag 1: E= -15.1524026359237 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 3.42D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -15.1524026359237 IErMin=10 ErrMin= 3.42D-07 ErrMax= 3.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 1.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.642D-05-0.990D-05-0.423D-04 0.210D-03-0.315D-03 0.390D-04 Coeff-Com: 0.629D-02 0.325D-03-0.133D+00 0.113D+01 Coeff: 0.642D-05-0.990D-05-0.423D-04 0.210D-03-0.315D-03 0.390D-04 Coeff: 0.629D-02 0.325D-03-0.133D+00 0.113D+01 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=4.56D-06 DE=-4.15D-11 OVMax= 4.78D-06 Cycle 11 Pass 1 IDiag 1: E= -15.1524026359286 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 5.21D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -15.1524026359286 IErMin=11 ErrMin= 5.21D-08 ErrMax= 5.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-14 BMatP= 1.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.340D-06-0.860D-06 0.555D-05 0.122D-04 0.862D-05-0.402D-04 Coeff-Com: 0.313D-03 0.909D-03-0.623D-02-0.157D+00 0.116D+01 Coeff: 0.340D-06-0.860D-06 0.555D-05 0.122D-04 0.862D-05-0.402D-04 Coeff: 0.313D-03 0.909D-03-0.623D-02-0.157D+00 0.116D+01 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=7.15D-07 DE=-4.95D-12 OVMax= 7.18D-07 Cycle 12 Pass 1 IDiag 1: E= -15.1524026359288 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.68D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -15.1524026359288 IErMin=12 ErrMin= 1.68D-09 ErrMax= 1.68D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-17 BMatP= 4.07D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D-07 0.893D-07 0.345D-06-0.538D-05 0.920D-05-0.120D-06 Coeff-Com: -0.186D-03-0.204D-03 0.250D-02-0.174D-01 0.281D-01 0.987D+00 Coeff: -0.556D-07 0.893D-07 0.345D-06-0.538D-05 0.920D-05-0.120D-06 Coeff: -0.186D-03-0.204D-03 0.250D-02-0.174D-01 0.281D-01 0.987D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=1.05D-09 MaxDP=2.79D-08 DE=-1.35D-13 OVMax= 2.53D-08 SCF Done: E(ROHF) = -15.1524026359 A.U. after 12 cycles NFock= 12 Conv=0.11D-08 -V/T= 2.0003 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 1.514826470256D+01 PE=-3.793243035195D+01 EE= 6.056605037239D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Tue Apr 9 11:31:14 2019, MaxMem= 33554432 cpu: 0.5 (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 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 3 NBE= 2 NFC= 0 NFV= 0 NROrb= 57 NOA= 3 NOB= 2 NVA= 54 NVB= 55 Singles contribution to E2= -0.1559972053D-03 Leave Link 801 at Tue Apr 9 11:31:15 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 3 LenV= 33268392 LASXX= 71061 LTotXX= 71061 LenRXX= 71061 LTotAB= 77019 MaxLAS= 355680 LenRXY= 355680 NonZer= 377226 LenScr= 1048576 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1475317 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 3. (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= 33268392 LASXX= 47957 LTotXX= 47957 LenRXX= 237120 LTotAB= 45891 MaxLAS= 237120 LenRXY= 45891 NonZer= 251484 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1003907 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 = 0.9957769215D-03 E2= -0.2494919073D-02 alpha-beta T2 = 0.1568762576D-01 E2= -0.7095505957D-01 beta-beta T2 = 0.3828064829D-04 E2= -0.3963227191D-03 ANorm= 0.1008411091D+01 E2 = -0.7400229856D-01 EUMP2 = -0.15226404934492D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.15152402636D+02 E(PMP2)= -0.15226404934D+02 Leave Link 804 at Tue Apr 9 11:31:16 2019, MaxMem= 33554432 cpu: 0.7 (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=3313708. 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= 1653 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= 16 NAB= 6 NAA= 3 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. MP4(R+Q)= 0.10603387D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 4.7955169D-03 conv= 1.00D-05. RLE energy= -0.0733927232 E3= -0.99861514D-02 EROMP3= -0.15236391086D+02 E4(SDQ)= -0.21179128D-02 ROMP4(SDQ)= -0.15238508999D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.73387563E-01 E(Corr)= -15.225790199 NORM(A)= 0.10081029D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 6.6486599D-02 conv= 1.00D-05. RLE energy= -0.0742771286 DE(Corr)= -0.83248582E-01 E(CORR)= -15.235651218 Delta=-9.86D-03 NORM(A)= 0.10084577D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 6.2706518D-02 conv= 1.00D-05. RLE energy= -0.0789417591 DE(Corr)= -0.83466733E-01 E(CORR)= -15.235869369 Delta=-2.18D-04 NORM(A)= 0.10108892D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 4.0945457D-02 conv= 1.00D-05. RLE energy= 0.0135824390 DE(Corr)= -0.84762423E-01 E(CORR)= -15.237165059 Delta=-1.30D-03 NORM(A)= 0.10855554D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 4.5021490D-01 conv= 1.00D-05. RLE energy= -0.0776349653 DE(Corr)= -0.54999913E-01 E(CORR)= -15.207402549 Delta= 2.98D-02 NORM(A)= 0.10109796D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 4.4765806D-02 conv= 1.00D-05. RLE energy= -0.0879450521 DE(Corr)= -0.84629186E-01 E(CORR)= -15.237031822 Delta=-2.96D-02 NORM(A)= 0.10192981D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 5.3518192D-03 conv= 1.00D-05. RLE energy= -0.0873127669 DE(Corr)= -0.87545891E-01 E(CORR)= -15.239948527 Delta=-2.92D-03 NORM(A)= 0.10179471D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 5.9314416D-04 conv= 1.00D-05. RLE energy= -0.0872679948 DE(Corr)= -0.87272648E-01 E(CORR)= -15.239675284 Delta= 2.73D-04 NORM(A)= 0.10178724D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 1.8247449D-04 conv= 1.00D-05. RLE energy= -0.0872520900 DE(Corr)= -0.87256502E-01 E(CORR)= -15.239659138 Delta= 1.61D-05 NORM(A)= 0.10178379D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 4.5085096D-05 conv= 1.00D-05. RLE energy= -0.0872474041 DE(Corr)= -0.87249519E-01 E(CORR)= -15.239652155 Delta= 6.98D-06 NORM(A)= 0.10178276D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 9.7058090D-06 conv= 1.00D-05. RLE energy= -0.0872474356 DE(Corr)= -0.87247430E-01 E(CORR)= -15.239650066 Delta= 2.09D-06 NORM(A)= 0.10178276D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 3.2870023D-06 conv= 1.00D-05. RLE energy= -0.0872474342 DE(Corr)= -0.87247427E-01 E(CORR)= -15.239650063 Delta= 2.61D-09 NORM(A)= 0.10178277D+01 CI/CC converged in 12 iterations to DelEn= 2.61D-09 Conv= 1.00D-07 ErrA1= 3.29D-06 Conv= 1.00D-05 Largest amplitude= 3.46D-02 Time for triples= 2.95 seconds. T4(CCSD)= -0.68069021D-03 T5(CCSD)= 0.40708003D-05 CCSD(T)= -0.15240326683D+02 Discarding MO integrals. Leave Link 913 at Tue Apr 9 11:31:56 2019, MaxMem= 33554432 cpu: 4.8 (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) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (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 -- -4.71557 -0.48343 -0.31013 Alpha virt. eigenvalues -- 0.04259 0.04259 0.11780 0.15720 0.24345 Alpha virt. eigenvalues -- 0.24345 0.26222 0.44249 0.44249 0.45956 Alpha virt. eigenvalues -- 0.45956 0.50284 0.74321 0.77326 0.84165 Alpha virt. eigenvalues -- 0.96775 0.96775 1.06733 1.06733 1.28468 Alpha virt. eigenvalues -- 1.28468 1.29072 1.29072 1.36415 1.36415 Alpha virt. eigenvalues -- 1.37162 1.37162 1.42386 1.58694 1.60927 Alpha virt. eigenvalues -- 1.60927 1.79247 3.06205 3.69223 3.69223 Alpha virt. eigenvalues -- 3.99785 3.99785 4.22054 4.35731 4.35731 Alpha virt. eigenvalues -- 4.62184 5.71530 6.80681 6.80681 8.04562 Alpha virt. eigenvalues -- 26.93207 26.93207 26.94334 26.94334 26.96124 Alpha virt. eigenvalues -- 32.35664 35.89908 35.89908 36.65092 Molecular Orbital Coefficients: 1 2 3 4 5 O O O V V Eigenvalues -- -4.71557 -0.48343 -0.31013 0.04259 0.04259 1 1 Be 1S 0.99192 -0.12394 -0.12635 0.00000 0.00000 2 2S -0.00816 0.22235 0.45709 0.00000 0.00000 3 3S 0.02015 0.14018 0.15681 0.00000 0.00000 4 4S 0.00204 0.02925 0.23435 0.00000 0.00000 5 5S -0.00075 -0.00249 0.00262 0.00000 0.00000 6 6S -0.00007 -0.01985 0.01034 0.00000 0.00000 7 7PX 0.00000 0.00000 0.00000 0.16525 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.16525 9 7PZ 0.00121 -0.13492 0.20065 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 0.10221 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 0.10221 12 8PZ -0.00045 -0.13597 0.34456 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 0.85512 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.85512 15 9PZ 0.00020 -0.01432 0.17159 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00040 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00040 18 10PZ -0.00002 -0.00026 0.00034 0.00000 0.00000 19 11PX 0.00000 0.00000 0.00000 -0.00222 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 -0.00222 21 11PZ 0.00067 -0.00085 -0.00019 0.00000 0.00000 22 12D 0 -0.00012 0.02510 0.00413 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00099 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00099 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00035 0.01461 0.01735 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.01521 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.01521 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 -0.00015 0.00034 0.00005 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00002 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00002 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 -0.00005 -0.00508 0.00001 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 -0.00469 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.00469 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 2 H 1S 0.00075 0.17573 -0.05150 0.00000 0.00000 45 2S 0.00120 0.29706 -0.09593 0.00000 0.00000 46 3S 0.00045 0.22783 -0.06827 0.00000 0.00000 47 4PX 0.00000 0.00000 0.00000 0.00393 0.00000 48 4PY 0.00000 0.00000 0.00000 0.00000 0.00393 49 4PZ 0.00054 0.00650 -0.00099 0.00000 0.00000 50 5PX 0.00000 0.00000 0.00000 0.01867 0.00000 51 5PY 0.00000 0.00000 0.00000 0.00000 0.01867 52 5PZ 0.00056 0.02030 -0.00171 0.00000 0.00000 53 6D 0 0.00045 0.00312 -0.00035 0.00000 0.00000 54 6D+1 0.00000 0.00000 0.00000 0.00234 0.00000 55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00234 56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.11780 0.15720 0.24345 0.24345 0.26222 1 1 Be 1S 0.03074 -0.04303 0.00000 0.00000 0.01106 2 2S -1.06471 1.71525 0.00000 0.00000 -2.10070 3 3S 0.12243 -0.18966 0.00000 0.00000 -0.03189 4 4S 2.21321 -0.89376 0.00000 0.00000 -0.72743 5 5S -0.01493 0.01986 0.00000 0.00000 -0.05424 6 6S -0.16318 0.27716 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0.05966 0.10625 10 8PX 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.40817 0.32628 0.08189 0.24438 13 9PX 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 15 9PZ 0.10792 0.10180 0.00612 0.09567 16 10PX 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 18 10PZ 0.00003 0.00002 0.00001 0.00001 19 11PX 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 21 11PZ 0.00014 0.00006 0.00008 -0.00002 22 12D 0 0.01286 0.00633 0.00653 -0.00021 23 12D+1 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00763 0.00328 0.00434 -0.00106 28 13D+1 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00170 0.00085 0.00085 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 44 2 H 1S 0.23376 0.12128 0.11248 0.00880 45 2S 0.56508 0.29086 0.27423 0.01663 46 3S 0.39621 0.19550 0.20071 -0.00521 47 4PX 0.00000 0.00000 0.00000 0.00000 48 4PY 0.00000 0.00000 0.00000 0.00000 49 4PZ 0.00135 0.00068 0.00067 0.00001 50 5PX 0.00000 0.00000 0.00000 0.00000 51 5PY 0.00000 0.00000 0.00000 0.00000 52 5PZ 0.00802 0.00394 0.00408 -0.00014 53 6D 0 0.00029 0.00015 0.00014 0.00000 54 6D+1 0.00000 0.00000 0.00000 0.00000 55 6D-1 0.00000 0.00000 0.00000 0.00000 56 6D+2 0.00000 0.00000 0.00000 0.00000 57 6D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Be 3.391197 0.404085 2 H 0.404085 0.800632 Atomic-Atomic Spin Densities. 1 2 1 Be 0.996278 -0.016369 2 H -0.016369 0.036460 Mulliken charges and spin densities: 1 2 1 Be 0.204717 0.979909 2 H -0.204717 0.020091 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): = 23.3561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2935 Tot= 0.2935 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5898 YY= -6.5898 ZZ= -11.2962 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5688 YY= 1.5688 ZZ= -3.1376 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -5.6188 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0456 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.0456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.4024 YYYY= -12.4024 ZZZZ= -42.9384 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.1341 XXZZ= -9.0906 YYZZ= -9.0906 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.575157976226D+00 E-N=-3.793243035945D+01 KE= 1.514826470256D+01 Symmetry A1 KE= 1.514826470256D+01 Symmetry A2 KE= 2.190361656130D-52 Symmetry B1 KE= 0.000000000000D+00 Symmetry B2 KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -4.715567 6.774184 2 O -0.483431 0.562095 3 O -0.310131 0.475706 4 V 0.042591 0.187806 5 V 0.042591 0.187806 6 V 0.117797 0.189049 7 V 0.157205 0.302606 8 V 0.243450 0.514280 9 V 0.243450 0.514280 10 V 0.262218 0.421918 11 V 0.442493 0.558143 12 V 0.442493 0.558143 13 V 0.459557 0.555209 14 V 0.459557 0.555209 15 V 0.502840 0.703984 16 V 0.743214 1.312814 17 V 0.773260 1.049415 18 V 0.841648 1.666612 19 V 0.967748 1.761466 20 V 0.967748 1.761466 21 V 1.067328 1.224688 22 V 1.067328 1.224688 23 V 1.284677 1.462500 24 V 1.284677 1.462500 25 V 1.290716 1.463172 26 V 1.290716 1.463172 27 V 1.364154 1.690906 28 V 1.364154 1.690906 29 V 1.371618 1.707254 30 V 1.371618 1.707254 31 V 1.423862 1.777879 32 V 1.586941 1.775221 33 V 1.609271 1.762466 34 V 1.609271 1.762466 35 V 1.792471 2.624265 36 V 3.062054 4.259779 37 V 3.692228 3.895828 38 V 3.692228 3.895828 39 V 3.997846 4.433983 40 V 3.997846 4.433983 41 V 4.220540 5.023924 42 V 4.357311 4.727541 43 V 4.357311 4.727541 44 V 4.621841 5.272878 45 V 5.715302 10.891628 46 V 6.806812 10.375752 47 V 6.806812 10.375752 48 V 8.045617 11.374866 49 V 26.932066 32.193317 50 V 26.932066 32.193317 51 V 26.943337 32.198675 52 V 26.943337 32.198675 53 V 26.961237 32.215034 54 V 32.356641 54.763301 55 V 35.899080 45.939890 56 V 35.899080 45.939890 57 V 36.650922 46.728660 Total kinetic energy from orbitals= 1.562397098743D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Be(9) 0.27323 -171.69557 -61.26525 -57.27148 2 H(1) 0.01480 66.16140 23.60803 22.06907 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.058687 -0.058687 0.117374 2 Atom -0.011478 -0.011478 0.022957 -------------------------------------------------------- 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 -0.0587 4.402 1.571 1.468 1.0000 0.0000 0.0000 1 Be(9) Bbb -0.0587 4.402 1.571 1.468 0.0000 1.0000 0.0000 Bcc 0.1174 -8.804 -3.142 -2.937 0.0000 0.0000 1.0000 Baa -0.0115 -6.124 -2.185 -2.043 0.0000 1.0000 0.0000 2 H(1) Bbb -0.0115 -6.124 -2.185 -2.043 1.0000 0.0000 0.0000 Bcc 0.0230 12.249 4.371 4.086 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Apr 9 11:31:56 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\Gen\Be1H1(2)\LOOS\09-Apr-2019\0 \\#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,2\B e\H,1,1.34380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1524026\M P2=-15.2264049\MP3=-15.2363911\PUHF=-15.1524026\PMP2-0=-15.2264049\MP4 SDQ=-15.238509\CCSD=-15.2396501\CCSD(T)=-15.2403267\RMSD=1.052e-09\PG= C*V [C*(H1Be1)]\\@ ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 0 minutes 7.2 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 9 11:31:56 2019.