Entering Gaussian System, Link 0=g09 Input=Mg.inp Output=Mg.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41746/Gau-2408.inp" -scrdir="/mnt/beegfs/tmpdir/41746/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2409. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Mar-2019 ****************************************** ------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint ------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 12:50:56 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mg 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= 24 AtmWgt= 23.9850450 NucSpn= 0 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 0.0000000 AtZNuc= 12.0000000 Leave Link 101 at Wed Mar 27 12:50:56 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Mg Framework group OH[O(Mg)] 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 12 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Leave Link 202 at Wed Mar 27 12:50:56 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 14 primitive shells out of 62 were deleted. AO basis set (Overlap normalization): Atom Mg1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.1649000000D+06 0.7284663978D-04 0.2471000000D+05 0.5655130773D-03 0.5628000000D+04 0.2956746840D-02 0.1596000000D+04 0.1227125841D-01 0.5210000000D+03 0.4264479769D-01 0.1880000000D+03 0.1227472434D+00 0.7301000000D+02 0.2741814630D+00 0.2990000000D+02 0.4005758598D+00 0.1254000000D+02 0.2635158449D+00 0.4306000000D+01 0.3470335685D-01 0.7417000000D+00 0.5027751519D-02 Atom Mg1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.1596000000D+04 -0.3592771708D-04 0.5210000000D+03 -0.2438981411D-03 0.1880000000D+03 -0.2467083263D-02 0.7301000000D+02 -0.1286847819D-01 0.2990000000D+02 -0.5657331513D-01 0.1254000000D+02 -0.8419644668D-01 0.4306000000D+01 0.1950408446D+00 0.1826000000D+01 0.5662146720D+00 0.7417000000D+00 0.3618685040D+00 Atom Mg1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.5210000000D+03 0.5330378663D-05 0.7301000000D+02 0.2440216066D-03 0.2990000000D+02 0.8853848983D-03 0.1254000000D+02 0.3091029187D-02 0.4306000000D+01 -0.1141639583D-01 0.1826000000D+01 -0.7041727597D-01 0.7417000000D+00 -0.2870483765D+00 0.7612000000D-01 0.1091535994D+01 Atom Mg1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.1457000000D+00 0.1000000000D+01 Atom Mg1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.3310000000D-01 0.1000000000D+01 Atom Mg1 Shell 6 P 7 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 0.3169000000D+03 0.2074665815D-02 0.7486000000D+02 0.1628176910D-01 0.2372000000D+02 0.7384205981D-01 0.8669000000D+01 0.2142052614D+00 0.3363000000D+01 0.3819521783D+00 0.1310000000D+01 0.3978743716D+00 0.4911000000D+00 0.1525000654D+00 Atom Mg1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 0.2372000000D+02 -0.1083719177D-02 0.8669000000D+01 -0.6019129471D-02 0.3363000000D+01 -0.2024619303D-01 0.1310000000D+01 -0.4432394861D-01 0.4911000000D+00 -0.8205727008D-01 0.2364000000D+00 0.1088480591D+01 Atom Mg1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 0.8733000000D-01 0.1000000000D+01 Atom Mg1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 0.3237000000D-01 0.1000000000D+01 Atom Mg1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 0.1260000000D+00 0.1000000000D+01 Atom Mg1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 0.2940000000D+00 0.1000000000D+01 Atom Mg1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000 0.2520000000D+00 0.1000000000D+01 There are 11 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 1 symmetry adapted cartesian basis functions of AU symmetry. There are 7 symmetry adapted cartesian basis functions of B1U symmetry. There are 7 symmetry adapted cartesian basis functions of B2U symmetry. There are 7 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 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 1 symmetry adapted basis functions of AU symmetry. There are 6 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 34 basis functions, 97 primitive gaussians, 39 cartesian basis functions 6 alpha electrons 6 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 Mar 27 12:50:57 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= 34 RedAO= T EigKep= 7.01D-02 NBF= 9 2 2 2 1 6 6 6 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 1 6 6 6 Leave Link 302 at Wed Mar 27 12:50:57 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 12:50:57 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 3.24D-02 ExpMax= 1.65D+05 ExpMxC= 1.60D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -199.340723743836 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (A1G) The electronic state of the initial guess is 1-A1G. Leave Link 401 at Wed Mar 27 12:50:57 2019, MaxMem= 33554432 cpu: 0.3 (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=2179093. IVT= 24221 IEndB= 24221 NGot= 33554432 MDV= 33477488 LenX= 33477488 LenY= 33475526 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= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -199.598772546479 DIIS: error= 6.13D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -199.598772546479 IErMin= 1 ErrMin= 6.13D-02 ErrMax= 6.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-02 BMatP= 3.50D-02 IDIUse=3 WtCom= 3.87D-01 WtEn= 6.13D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.305 Goal= None Shift= 0.000 GapD= 0.305 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.97D-03 MaxDP=8.24D-02 OVMax= 2.22D-02 Cycle 2 Pass 1 IDiag 1: E= -199.606006402245 Delta-E= -0.007233855766 Rises=F Damp=T DIIS: error= 2.94D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -199.606006402245 IErMin= 2 ErrMin= 2.94D-02 ErrMax= 2.94D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-03 BMatP= 3.50D-02 IDIUse=3 WtCom= 7.06D-01 WtEn= 2.94D-01 Coeff-Com: -0.943D+00 0.194D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.666D+00 0.167D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=2.98D-03 MaxDP=4.08D-02 DE=-7.23D-03 OVMax= 6.64D-03 Cycle 3 Pass 1 IDiag 1: E= -199.613325189316 Delta-E= -0.007318787071 Rises=F Damp=F DIIS: error= 9.09D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -199.613325189316 IErMin= 3 ErrMin= 9.09D-04 ErrMax= 9.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-06 BMatP= 8.32D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.09D-03 Coeff-Com: 0.281D+00-0.583D+00 0.130D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.279D+00-0.578D+00 0.130D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=3.04D-04 MaxDP=4.62D-03 DE=-7.32D-03 OVMax= 3.78D-03 Cycle 4 Pass 1 IDiag 1: E= -199.613347024048 Delta-E= -0.000021834732 Rises=F Damp=F DIIS: error= 9.57D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -199.613347024048 IErMin= 4 ErrMin= 9.57D-05 ErrMax= 9.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-08 BMatP= 7.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-01 0.102D+00-0.258D+00 0.121D+01 Coeff: -0.494D-01 0.102D+00-0.258D+00 0.121D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=4.13D-05 MaxDP=7.55D-04 DE=-2.18D-05 OVMax= 6.74D-04 Cycle 5 Pass 1 IDiag 1: E= -199.613347397874 Delta-E= -0.000000373827 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -199.613347397874 IErMin= 5 ErrMin= 1.31D-05 ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 8.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D-02-0.923D-02 0.259D-01-0.224D+00 0.120D+01 Coeff: 0.447D-02-0.923D-02 0.259D-01-0.224D+00 0.120D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=7.98D-06 MaxDP=1.66D-04 DE=-3.74D-07 OVMax= 1.10D-04 Cycle 6 Pass 1 IDiag 1: E= -199.613347405644 Delta-E= -0.000000007770 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -199.613347405644 IErMin= 6 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-12 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.653D-03 0.134D-02-0.372D-02 0.371D-01-0.256D+00 0.122D+01 Coeff: -0.653D-03 0.134D-02-0.372D-02 0.371D-01-0.256D+00 0.122D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=7.40D-07 MaxDP=1.67D-05 DE=-7.77D-09 OVMax= 8.45D-06 Cycle 7 Pass 1 IDiag 1: E= -199.613347405687 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 1.75D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -199.613347405687 IErMin= 7 ErrMin= 1.75D-08 ErrMax= 1.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-15 BMatP= 8.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-04-0.684D-04 0.174D-03-0.171D-02 0.106D-01-0.471D-01 Coeff-Com: 0.104D+01 Coeff: 0.336D-04-0.684D-04 0.174D-03-0.171D-02 0.106D-01-0.471D-01 Coeff: 0.104D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=6.33D-09 MaxDP=9.44D-08 DE=-4.26D-11 OVMax= 1.01D-07 SCF Done: E(ROHF) = -199.613347406 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.996109435746D+02 PE=-4.790401260785D+02 EE= 7.981583509824D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 12:50:58 2019, MaxMem= 33554432 cpu: 0.7 (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= 3.24D-02 ExpMax= 1.65D+05 ExpMxC= 1.60D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 2.03D-05 Largest core mixing into a valence orbital is 1.29D-05 Largest valence mixing into a core orbital is 2.03D-05 Largest core mixing into a valence orbital is 1.29D-05 Range of M.O.s used for correlation: 2 34 NBasis= 34 NAE= 6 NBE= 6 NFC= 1 NFV= 0 NROrb= 33 NOA= 5 NOB= 5 NVA= 28 NVB= 28 Singles contribution to E2= -0.6997175416D-17 Leave Link 801 at Wed Mar 27 12:50:59 2019, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 5 LenV= 33294467 LASXX= 10145 LTotXX= 10145 LenRXX= 10145 LTotAB= 11809 MaxLAS= 128700 LenRXY= 128700 NonZer= 143055 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 859741 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 5. (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= 5 LenV= 33294467 LASXX= 10145 LTotXX= 10145 LenRXX= 128700 LTotAB= 8436 MaxLAS= 128700 LenRXY= 8436 NonZer= 143055 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 858032 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 5. (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 = 0.5603422446D-03 E2= -0.2838422310D-02 alpha-beta T2 = 0.2984855633D-01 E2= -0.3612068605D-01 beta-beta T2 = 0.5603422446D-03 E2= -0.2838422310D-02 ANorm= 0.1015366555D+01 E2 = -0.4179753067D-01 EUMP2 = -0.19965514493635D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.19961334741D+03 E(PMP2)= -0.19965514494D+03 Leave Link 804 at Wed Mar 27 12:51:01 2019, MaxMem= 33554432 cpu: 1.8 (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=2123824. 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= 595 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= 70 NAB= 25 NAA= 10 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. MP4(R+Q)= 0.68750599D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 7.9030405D-03 conv= 1.00D-05. RLE energy= -0.0409590855 E3= -0.60194515D-02 EROMP3= -0.19966116439D+03 E4(SDQ)= -0.25229544D-02 ROMP4(SDQ)= -0.19966368734D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.40941922E-01 E(Corr)= -199.65428933 NORM(A)= 0.10143322D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 8.5553133D-02 conv= 1.00D-05. RLE energy= -0.0415224852 DE(Corr)= -0.46735614E-01 E(CORR)= -199.66008302 Delta=-5.79D-03 NORM(A)= 0.10151251D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 8.0131499D-02 conv= 1.00D-05. RLE energy= -0.0478908945 DE(Corr)= -0.47010641E-01 E(CORR)= -199.66035805 Delta=-2.75D-04 NORM(A)= 0.10262695D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.3088612D-02 conv= 1.00D-05. RLE energy= -0.0480511200 DE(Corr)= -0.49881413E-01 E(CORR)= -199.66322882 Delta=-2.87D-03 NORM(A)= 0.10272425D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.9842338D-02 conv= 1.00D-05. RLE energy= -0.0521145188 DE(Corr)= -0.50090344E-01 E(CORR)= -199.66343775 Delta=-2.09D-04 NORM(A)= 0.10375671D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.0576727D-03 conv= 1.00D-05. RLE energy= -0.0518225414 DE(Corr)= -0.51960638E-01 E(CORR)= -199.66530804 Delta=-1.87D-03 NORM(A)= 0.10367429D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.4304976D-04 conv= 1.00D-05. RLE energy= -0.0518317900 DE(Corr)= -0.51829954E-01 E(CORR)= -199.66517736 Delta= 1.31D-04 NORM(A)= 0.10367675D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.8031939D-05 conv= 1.00D-05. RLE energy= -0.0518359042 DE(Corr)= -0.51833981E-01 E(CORR)= -199.66518139 Delta=-4.03D-06 NORM(A)= 0.10367802D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 5.4869270D-06 conv= 1.00D-05. RLE energy= -0.0518358928 DE(Corr)= -0.51835902E-01 E(CORR)= -199.66518331 Delta=-1.92D-06 NORM(A)= 0.10367804D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.6419191D-06 conv= 1.00D-05. RLE energy= -0.0518358954 DE(Corr)= -0.51835907E-01 E(CORR)= -199.66518331 Delta=-4.79D-09 NORM(A)= 0.10367805D+01 CI/CC converged in 10 iterations to DelEn=-4.79D-09 Conv= 1.00D-07 ErrA1= 1.64D-06 Conv= 1.00D-05 Largest amplitude= 9.05D-02 Time for triples= 39.94 seconds. T4(CCSD)= -0.90610284D-03 T5(CCSD)= 0.28717439D-04 CCSD(T)= -0.19966606070D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 12:52:49 2019, MaxMem= 33554432 cpu: 44.4 (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) (T1U) (T1U) (T1U) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (?A) (A2U) (?A) (?A) (?A) (?A) (?A) (EG) (T2G) (T2G) (EG) (T2G) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -49.03178 -3.76770 -2.28208 -2.28208 -2.28208 Alpha occ. eigenvalues -- -0.25305 Alpha virt. eigenvalues -- 0.03666 0.03666 0.03666 0.13875 0.18354 Alpha virt. eigenvalues -- 0.18354 0.18354 0.32214 0.32214 0.32214 Alpha virt. eigenvalues -- 0.32214 0.32214 0.71461 0.71461 0.71461 Alpha virt. eigenvalues -- 0.96744 0.96744 0.96744 0.96744 0.96744 Alpha virt. eigenvalues -- 0.96744 0.96744 0.97020 0.97020 0.97020 Alpha virt. eigenvalues -- 0.97020 0.97020 1.04825 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -49.03178 -3.76770 -2.28208 -2.28208 -2.28208 1 1 Mg 1S 1.00201 -0.25322 0.00000 0.00000 0.00000 2 2S -0.00772 1.02293 0.00000 0.00000 0.00000 3 3S 0.00065 -0.01092 0.00000 0.00000 0.00000 4 4S -0.00084 0.02116 0.00000 0.00000 0.00000 5 5S -0.00020 0.00277 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 1.00031 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 1.00031 8 6PZ 0.00000 0.00000 1.00031 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 -0.00402 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 -0.00402 11 7PZ 0.00000 0.00000 -0.00402 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00630 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00630 14 8PZ 0.00000 0.00000 0.00630 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 -0.00157 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00157 17 9PZ 0.00000 0.00000 -0.00157 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--O (T1U)--V (T1U)--V (T1U)--V (A1G)--V Eigenvalues -- -0.25305 0.03666 0.03666 0.03666 0.13875 1 1 Mg 1S 0.04884 0.00000 0.00000 0.00000 -0.04651 2 2S -0.20452 0.00000 0.00000 0.00000 -0.10096 3 3S 0.50130 0.00000 0.00000 0.00000 -1.41480 4 4S 0.25987 0.00000 0.00000 0.00000 -0.49052 5 5S 0.32592 0.00000 0.00000 0.00000 1.97100 6 6PX 0.00000 0.00000 0.00000 -0.09052 0.00000 7 6PY 0.00000 0.00000 -0.09052 0.00000 0.00000 8 6PZ 0.00000 -0.09052 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.12034 0.00000 10 7PY 0.00000 0.00000 0.12034 0.00000 0.00000 11 7PZ 0.00000 0.12034 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.01577 0.00000 13 8PY 0.00000 0.00000 0.01577 0.00000 0.00000 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0.00000 0.00000 0.00000 11 12 13 14 15 (T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V Eigenvalues -- 0.18354 0.18354 0.18354 0.32214 0.32214 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6PX -0.15653 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 -0.15653 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 -0.15653 0.00000 0.00000 9 7PX -0.10729 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 -0.10729 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 -0.10729 0.00000 0.00000 12 8PX 1.62609 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 1.62609 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 1.62609 0.00000 0.00000 15 9PX -1.25480 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 -1.25480 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 -1.25480 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 1.09075 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 1.10403 21 10D+2 0.00000 0.00000 0.00000 0.17073 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 -0.14617 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.14794 26 11D+2 0.00000 0.00000 0.00000 -0.02288 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (T2G)--V (T2G)--V (EG)--V (T1U)--V (T1U)--V Eigenvalues -- 0.32214 0.32214 0.32214 0.71461 0.71461 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 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0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 -0.14617 0.00000 0.00000 27 11D-2 0.00000 -0.14794 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (T1U)--V V (A2U)--V V V Eigenvalues -- 0.71461 0.96744 0.96744 0.96744 0.96744 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.29799 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY -1.84677 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 1.90759 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY -0.70698 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 -0.15049 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.92214 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.99513 31 12F+2 0.00000 0.98861 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 1.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.38685 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 -0.09855 26 27 28 29 30 V V V (EG)--V (T2G)--V Eigenvalues -- 0.96744 0.96744 0.96744 0.97020 0.97020 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 -0.98339 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.98507 21 10D+2 0.00000 0.00000 0.00000 0.05747 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 1.46969 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 1.47220 26 11D+2 0.00000 0.00000 0.00000 -0.08589 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.98861 0.00000 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 -0.38685 0.00000 0.00000 30 12F-1 0.00000 0.09855 0.00000 0.00000 0.00000 31 12F+2 0.15049 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.92214 0.00000 0.00000 34 12F-3 0.00000 0.99513 0.00000 0.00000 0.00000 31 32 33 34 (T2G)--V (EG)--V 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11D-2 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 12F+2 0.00000 32 12F-2 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Mg 1S 1.99998 0.99999 0.99999 0.00000 2 2S 1.98256 0.99128 0.99128 0.00000 3 3S 0.99400 0.49700 0.49700 0.00000 4 4S 0.43054 0.21527 0.21527 0.00000 5 5S 0.59292 0.29646 0.29646 0.00000 6 6PX 2.00062 1.00031 1.00031 0.00000 7 6PY 2.00062 1.00031 1.00031 0.00000 8 6PZ 2.00062 1.00031 1.00031 0.00000 9 7PX -0.00244 -0.00122 -0.00122 0.00000 10 7PY -0.00244 -0.00122 -0.00122 0.00000 11 7PZ -0.00244 -0.00122 -0.00122 0.00000 12 8PX 0.00200 0.00100 0.00100 0.00000 13 8PY 0.00200 0.00100 0.00100 0.00000 14 8PZ 0.00200 0.00100 0.00100 0.00000 15 9PX -0.00017 -0.00009 -0.00009 0.00000 16 9PY -0.00017 -0.00009 -0.00009 0.00000 17 9PZ -0.00017 -0.00009 -0.00009 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 Mg 12.000000 Atomic-Atomic Spin Densities. 1 1 Mg 0.000000 Mulliken charges and spin densities: 1 2 1 Mg 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 Mg 0.000000 0.000000 Electronic spatial extent (au): = 29.6022 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= -13.2720 YY= -13.2720 ZZ= -13.2720 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= -41.6945 YYYY= -41.6945 ZZZZ= -41.6945 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.8982 XXZZ= -13.8982 YYZZ= -13.8982 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-4.790401253337D+02 KE= 1.996109435746D+02 Symmetry AG KE= 1.531071979779D+02 Symmetry B1G KE= 1.186416319546D-60 Symmetry B2G KE= 1.250649612197D-60 Symmetry B3G KE= 1.052658009238D-60 Symmetry AU KE= 2.103764779431D-61 Symmetry B1U KE= 1.550124853223D+01 Symmetry B2U KE= 1.550124853223D+01 Symmetry B3U KE= 1.550124853223D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -49.031780 67.274258 2 (A1G)--O -3.767703 8.743495 3 (T1U)--O -2.282076 7.750624 4 (T1U)--O -2.282076 7.750624 5 (T1U)--O -2.282076 7.750624 6 (A1G)--O -0.253047 0.535846 7 (T1U)--V 0.036659 0.158411 8 (T1U)--V 0.036659 0.158411 9 (T1U)--V 0.036659 0.158411 10 (A1G)--V 0.138747 0.378270 11 (T1U)--V 0.183536 0.441627 12 (T1U)--V 0.183536 0.441627 13 (T1U)--V 0.183536 0.441627 14 (EG)--V 0.322135 0.411398 15 (T2G)--V 0.322135 0.411398 16 (T2G)--V 0.322135 0.411398 17 (T2G)--V 0.322135 0.411398 18 (EG)--V 0.322135 0.411398 19 (T1U)--V 0.714614 1.801201 20 (T1U)--V 0.714614 1.801201 21 (T1U)--V 0.714614 1.801201 22 V 0.967435 1.134000 23 (A2U)--V 0.967435 1.134000 24 V 0.967435 1.134000 25 V 0.967435 1.134000 26 V 0.967435 1.134000 27 V 0.967435 1.134000 28 V 0.967435 1.134000 29 (EG)--V 0.970200 1.338313 30 (T2G)--V 0.970200 1.338313 31 (T2G)--V 0.970200 1.338313 32 (EG)--V 0.970200 1.338313 33 (T2G)--V 0.970200 1.338313 34 (A1G)--V 1.048253 3.802137 Total kinetic energy from orbitals= 1.996109435746D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Mg(25) 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 Mg(25) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 12:52:50 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVTZ\Mg1\LOOS\27-Mar-2019\0\ \#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0, 1\Mg\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-199.6133474\MP2=-199.65 51449\MP3=-199.6611644\PUHF=-199.6133474\PMP2-0=-199.6551449\MP4SDQ=-1 99.6636873\CCSD=-199.6651833\CCSD(T)=-199.6660607\RMSD=6.329e-09\PG=OH [O(Mg1)]\\@ SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 0 minutes 49.2 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 12:52:50 2019.