Entering Gaussian System, Link 0=g09 Input=Si2.inp Output=Si2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2891.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2892. 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-pVDZ pop=full gfprint ------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=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 13:59:26 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 Si Si 1 R Variables: R 2.27043 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= 28 28 AtmWgt= 27.9769284 27.9769284 NucSpn= 0 0 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 AtZNuc= 14.0000000 14.0000000 Leave Link 101 at Wed Mar 27 13:59:26 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000000 2 14 0 0.000000 0.000000 2.270428 --------------------------------------------------------------------- Stoichiometry Si2(3) Framework group D*H[C*(Si.Si)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 1.135214 2 14 0 0.000000 0.000000 -1.135214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 7.0086069 7.0086069 Leave Link 202 at Wed Mar 27 13:59:26 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 20 primitive shells out of 100 were deleted. AO basis set (Overlap normalization): Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 2.145243533872 0.7886000000D+05 0.2702091351D-03 0.1182000000D+05 0.2095396936D-02 0.2692000000D+04 0.1084122576D-01 0.7634000000D+03 0.4363783127D-01 0.2496000000D+03 0.1375247993D+00 0.9028000000D+02 0.3163244534D+00 0.3529000000D+02 0.4179629285D+00 0.1451000000D+02 0.2098882371D+00 0.4053000000D+01 0.1615411384D-01 Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 2.145243533872 0.2692000000D+04 -0.6381459875D-04 0.7634000000D+03 -0.2017358541D-03 0.2496000000D+03 -0.3736158831D-02 0.9028000000D+02 -0.1629459583D-01 0.3529000000D+02 -0.8316291647D-01 0.1451000000D+02 -0.4542923975D-01 0.4053000000D+01 0.5166796286D+00 0.1482000000D+01 0.5842349871D+00 Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 2.145243533872 0.2692000000D+04 -0.2564766326D-05 0.7634000000D+03 0.9059832756D-05 0.9028000000D+02 0.5287894452D-03 0.3529000000D+02 0.1972166806D-02 0.1451000000D+02 0.4312525404D-02 0.4053000000D+01 -0.6824649980D-01 0.1482000000D+01 -0.3481863201D+00 0.2517000000D+00 0.1169658641D+01 Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.145243533872 0.9243000000D-01 0.1000000000D+01 Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 2.145243533872 0.3159000000D+03 0.3948866915D-02 0.7442000000D+02 0.3004244620D-01 0.2348000000D+02 0.1279721966D+00 0.8488000000D+01 0.3227405721D+00 0.3217000000D+01 0.4587505918D+00 0.1229000000D+01 0.2686619932D+00 Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 2.145243533872 0.7442000000D+02 0.4294247736D-03 0.2348000000D+02 -0.1915009785D-02 0.8488000000D+01 0.1313176898D-02 0.3217000000D+01 -0.3749655624D-01 0.1229000000D+01 0.7285614267D-01 0.2964000000D+00 0.9672092266D+00 Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 2.145243533872 0.8768000000D-01 0.1000000000D+01 Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 2.145243533872 0.2750000000D+00 0.1000000000D+01 Atom Si2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -2.145243533872 0.7886000000D+05 0.2702091351D-03 0.1182000000D+05 0.2095396936D-02 0.2692000000D+04 0.1084122576D-01 0.7634000000D+03 0.4363783127D-01 0.2496000000D+03 0.1375247993D+00 0.9028000000D+02 0.3163244534D+00 0.3529000000D+02 0.4179629285D+00 0.1451000000D+02 0.2098882371D+00 0.4053000000D+01 0.1615411384D-01 Atom Si2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -2.145243533872 0.2692000000D+04 -0.6381459875D-04 0.7634000000D+03 -0.2017358541D-03 0.2496000000D+03 -0.3736158831D-02 0.9028000000D+02 -0.1629459583D-01 0.3529000000D+02 -0.8316291647D-01 0.1451000000D+02 -0.4542923975D-01 0.4053000000D+01 0.5166796286D+00 0.1482000000D+01 0.5842349871D+00 Atom Si2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -2.145243533872 0.2692000000D+04 -0.2564766326D-05 0.7634000000D+03 0.9059832756D-05 0.9028000000D+02 0.5287894452D-03 0.3529000000D+02 0.1972166806D-02 0.1451000000D+02 0.4312525404D-02 0.4053000000D+01 -0.6824649980D-01 0.1482000000D+01 -0.3481863201D+00 0.2517000000D+00 0.1169658641D+01 Atom Si2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -2.145243533872 0.9243000000D-01 0.1000000000D+01 Atom Si2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -2.145243533872 0.3159000000D+03 0.3948866915D-02 0.7442000000D+02 0.3004244620D-01 0.2348000000D+02 0.1279721966D+00 0.8488000000D+01 0.3227405721D+00 0.3217000000D+01 0.4587505918D+00 0.1229000000D+01 0.2686619932D+00 Atom Si2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -2.145243533872 0.7442000000D+02 0.4294247736D-03 0.2348000000D+02 -0.1915009785D-02 0.8488000000D+01 0.1313176898D-02 0.3217000000D+01 -0.3749655624D-01 0.1229000000D+01 0.7285614267D-01 0.2964000000D+00 0.9672092266D+00 Atom Si2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -2.145243533872 0.8768000000D-01 0.1000000000D+01 Atom Si2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -2.145243533872 0.2750000000D+00 0.1000000000D+01 There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 36 basis functions, 142 primitive gaussians, 38 cartesian basis functions 15 alpha electrons 13 beta electrons nuclear repulsion energy 45.6824591020 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= 1 SFac= 4.00D+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 13:59:26 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. One-electron integral symmetry used in STVInt NBasis= 36 RedAO= T EigKep= 1.92D-02 NBF= 9 1 4 4 1 9 4 4 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4 Leave Link 302 at Wed Mar 27 13:59:27 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 13:59:27 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 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= -577.061999085023 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) The electronic state of the initial guess is 3-SGG. Leave Link 401 at Wed Mar 27 13:59:27 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1111824. IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865 LenX= 33465865 LenY= 33463980 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= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -577.736418995362 DIIS: error= 3.89D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -577.736418995362 IErMin= 1 ErrMin= 3.89D-02 ErrMax= 3.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-02 BMatP= 3.67D-02 IDIUse=3 WtCom= 6.11D-01 WtEn= 3.89D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.149 Goal= None Shift= 0.000 GapD= 0.149 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.21D-03 MaxDP=2.94D-02 OVMax= 3.38D-02 Cycle 2 Pass 1 IDiag 1: E= -577.745484837109 Delta-E= -0.009065841747 Rises=F Damp=T DIIS: error= 1.97D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -577.745484837109 IErMin= 2 ErrMin= 1.97D-02 ErrMax= 1.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-03 BMatP= 3.67D-02 IDIUse=3 WtCom= 8.03D-01 WtEn= 1.97D-01 Coeff-Com: -0.103D+01 0.203D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.827D+00 0.183D+01 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=2.53D-03 MaxDP=1.71D-02 DE=-9.07D-03 OVMax= 8.38D-03 Cycle 3 Pass 1 IDiag 1: E= -577.755932174614 Delta-E= -0.010447337505 Rises=F Damp=F DIIS: error= 3.34D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -577.755932174614 IErMin= 3 ErrMin= 3.34D-03 ErrMax= 3.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-04 BMatP= 9.65D-03 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.34D-02 Coeff-Com: -0.466D+00 0.888D+00 0.578D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.450D+00 0.858D+00 0.592D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=4.11D-04 MaxDP=3.75D-03 DE=-1.04D-02 OVMax= 3.20D-03 Cycle 4 Pass 1 IDiag 1: E= -577.756220522417 Delta-E= -0.000288347803 Rises=F Damp=F DIIS: error= 1.60D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -577.756220522417 IErMin= 4 ErrMin= 1.60D-03 ErrMax= 1.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-05 BMatP= 1.98D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 Coeff-Com: 0.685D-03-0.198D-02-0.915D+00 0.192D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.674D-03-0.195D-02-0.901D+00 0.190D+01 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=4.39D-04 MaxDP=3.74D-03 DE=-2.88D-04 OVMax= 3.63D-03 Cycle 5 Pass 1 IDiag 1: E= -577.756319009230 Delta-E= -0.000098486813 Rises=F Damp=F DIIS: error= 7.99D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -577.756319009230 IErMin= 5 ErrMin= 7.99D-05 ErrMax= 7.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 4.73D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.743D-02-0.129D-01 0.139D+00-0.349D+00 0.122D+01 Coeff: 0.743D-02-0.129D-01 0.139D+00-0.349D+00 0.122D+01 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=4.78D-05 MaxDP=6.13D-04 DE=-9.85D-05 OVMax= 3.28D-04 Cycle 6 Pass 1 IDiag 1: E= -577.756319568461 Delta-E= -0.000000559231 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -577.756319568461 IErMin= 6 ErrMin= 2.25D-05 ErrMax= 2.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-09 BMatP= 1.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.792D-03-0.173D-02-0.122D-01 0.452D-01-0.177D+00 0.114D+01 Coeff: 0.792D-03-0.173D-02-0.122D-01 0.452D-01-0.177D+00 0.114D+01 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=5.13D-06 MaxDP=3.92D-05 DE=-5.59D-07 OVMax= 1.36D-05 Cycle 7 Pass 1 IDiag 1: E= -577.756319583768 Delta-E= -0.000000015308 Rises=F Damp=F DIIS: error= 4.24D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -577.756319583768 IErMin= 7 ErrMin= 4.24D-06 ErrMax= 4.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-10 BMatP= 8.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-03-0.594D-03-0.389D-02 0.110D-01-0.331D-01 0.178D-01 Coeff-Com: 0.101D+01 Coeff: 0.282D-03-0.594D-03-0.389D-02 0.110D-01-0.331D-01 0.178D-01 Coeff: 0.101D+01 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=6.86D-06 DE=-1.53D-08 OVMax= 3.79D-06 Cycle 8 Pass 1 IDiag 1: E= -577.756319584229 Delta-E= -0.000000000461 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -577.756319584229 IErMin= 8 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-11 BMatP= 2.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-04 0.749D-04 0.142D-02-0.400D-02 0.156D-01-0.856D-01 Coeff-Com: -0.879D-01 0.116D+01 Coeff: -0.289D-04 0.749D-04 0.142D-02-0.400D-02 0.156D-01-0.856D-01 Coeff: -0.879D-01 0.116D+01 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=3.40D-07 MaxDP=2.75D-06 DE=-4.61D-10 OVMax= 1.82D-06 Cycle 9 Pass 1 IDiag 1: E= -577.756319584278 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -577.756319584278 IErMin= 9 ErrMin= 1.50D-07 ErrMax= 1.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-13 BMatP= 2.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-04 0.156D-04-0.313D-03 0.818D-03-0.360D-02 0.232D-01 Coeff-Com: -0.558D-02-0.261D+00 0.125D+01 Coeff: -0.101D-04 0.156D-04-0.313D-03 0.818D-03-0.360D-02 0.232D-01 Coeff: -0.558D-02-0.261D+00 0.125D+01 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=4.18D-08 MaxDP=5.24D-07 DE=-4.87D-11 OVMax= 5.89D-08 Cycle 10 Pass 1 IDiag 1: E= -577.756319584279 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.68D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -577.756319584279 IErMin=10 ErrMin= 2.68D-08 ErrMax= 2.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-14 BMatP= 3.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.727D-06 0.194D-05 0.401D-04-0.110D-03 0.469D-03-0.304D-02 Coeff-Com: 0.342D-03 0.386D-01-0.280D+00 0.124D+01 Coeff: -0.727D-06 0.194D-05 0.401D-04-0.110D-03 0.469D-03-0.304D-02 Coeff: 0.342D-03 0.386D-01-0.280D+00 0.124D+01 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=5.24D-09 MaxDP=4.93D-08 DE=-6.82D-13 OVMax= 4.04D-09 SCF Done: E(ROHF) = -577.756319584 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 5.777324586795D+02 PE=-1.470309101000D+03 EE= 2.691378636340D+02 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Wed Mar 27 13:59:28 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 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 = 1.0000 = 2.0000 S= 1.0000 ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+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 4.24D-06 Largest core mixing into a valence orbital is 3.42D-06 Largest valence mixing into a core orbital is 4.40D-06 Largest core mixing into a valence orbital is 3.56D-06 Range of M.O.s used for correlation: 3 36 NBasis= 36 NAE= 15 NBE= 13 NFC= 2 NFV= 0 NROrb= 34 NOA= 13 NOB= 11 NVA= 21 NVB= 23 Singles contribution to E2= -0.1726196798D-02 Leave Link 801 at Wed Mar 27 13:59:28 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 13 LenV= 33337709 LASXX= 22771 LTotXX= 22771 LenRXX= 52205 LTotAB= 29434 MaxLAS= 188734 LenRXY= 0 NonZer= 74976 LenScr= 720896 LnRSAI= 188734 LnScr1= 720896 LExtra= 0 Total= 1682731 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 13. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 11 LenV= 33337709 LASXX= 20846 LTotXX= 20846 LenRXX= 30788 LTotAB= 9942 MaxLAS= 159698 LenRXY= 0 NonZer= 51634 LenScr= 720896 LnRSAI= 159698 LnScr1= 720896 LExtra= 0 Total= 1632278 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 11. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2292762666D-01 E2= -0.2884413046D-01 alpha-beta T2 = 0.6906235817D-01 E2= -0.1067171898D+00 beta-beta T2 = 0.3060252594D-02 E2= -0.6226966829D-02 ANorm= 0.1047394919D+01 E2 = -0.1435144839D+00 EUMP2 = -0.57789983406813D+03 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.57775631958D+03 E(PMP2)= -0.57789983407D+03 Leave Link 804 at Wed Mar 27 13:59:29 2019, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 2 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=1046801. 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= 666 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= 420 NAB= 143 NAA= 78 NBB= 55. DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 143 NAA= 78 NBB= 55. MP4(R+Q)= 0.31694516D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 7.1790714D-02 conv= 1.00D-05. RLE energy= -0.1384395769 E3= -0.26454332D-01 EROMP3= -0.57792628840D+03 E4(SDQ)= -0.41900185D-02 ROMP4(SDQ)= -0.57793047842D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.13825047 E(Corr)= -577.89457006 NORM(A)= 0.10434508D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 143 NAA= 78 NBB= 55. Norm of the A-vectors is 3.8406402D-01 conv= 1.00D-05. RLE energy= -0.1446126374 DE(Corr)= -0.16399011 E(CORR)= -577.92030969 Delta=-2.57D-02 NORM(A)= 0.10479348D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 143 NAA= 78 NBB= 55. Norm of the A-vectors is 3.1829115D-01 conv= 1.00D-05. RLE energy= -0.1603442512 DE(Corr)= -0.16566329 E(CORR)= -577.92198287 Delta=-1.67D-03 NORM(A)= 0.10618664D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 143 NAA= 78 NBB= 55. Norm of the A-vectors is 1.5430102D-01 conv= 1.00D-05. RLE energy= -0.1739124361 DE(Corr)= -0.17015589 E(CORR)= -577.92647547 Delta=-4.49D-03 NORM(A)= 0.10771336D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 143 NAA= 78 NBB= 55. Norm of the A-vectors is 8.7727666D-03 conv= 1.00D-05. RLE energy= -0.1750944930 DE(Corr)= -0.17414732 E(CORR)= -577.93046690 Delta=-3.99D-03 NORM(A)= 0.10786712D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 143 NAA= 78 NBB= 55. Norm of the A-vectors is 9.5696652D-03 conv= 1.00D-05. RLE energy= -0.1742279703 DE(Corr)= -0.17447759 E(CORR)= -577.93079718 Delta=-3.30D-04 NORM(A)= 0.10776716D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 143 NAA= 78 NBB= 55. Norm of the A-vectors is 9.0726209D-04 conv= 1.00D-05. RLE energy= -0.1742669449 DE(Corr)= -0.17424696 E(CORR)= -577.93056655 Delta= 2.31D-04 NORM(A)= 0.10777370D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 143 NAA= 78 NBB= 55. Norm of the A-vectors is 2.9661576D-04 conv= 1.00D-05. RLE energy= -0.1742563674 DE(Corr)= -0.17425947 E(CORR)= -577.93057905 Delta=-1.25D-05 NORM(A)= 0.10777232D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 143 NAA= 78 NBB= 55. Norm of the A-vectors is 8.6238254D-05 conv= 1.00D-05. RLE energy= -0.1742556582 DE(Corr)= -0.17425587 E(CORR)= -577.93057545 Delta= 3.60D-06 NORM(A)= 0.10777227D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 143 NAA= 78 NBB= 55. Norm of the A-vectors is 3.3632299D-05 conv= 1.00D-05. RLE energy= -0.1742556907 DE(Corr)= -0.17425571 E(CORR)= -577.93057530 Delta= 1.59D-07 NORM(A)= 0.10777226D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 143 NAA= 78 NBB= 55. Norm of the A-vectors is 1.2019975D-05 conv= 1.00D-05. RLE energy= -0.1742557800 DE(Corr)= -0.17425569 E(CORR)= -577.93057528 Delta= 1.69D-08 NORM(A)= 0.10777229D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 143 NAA= 78 NBB= 55. Norm of the A-vectors is 3.5273124D-06 conv= 1.00D-05. RLE energy= -0.1742557570 DE(Corr)= -0.17425576 E(CORR)= -577.93057535 Delta=-6.73D-08 NORM(A)= 0.10777229D+01 CI/CC converged in 12 iterations to DelEn=-6.73D-08 Conv= 1.00D-07 ErrA1= 3.53D-06 Conv= 1.00D-05 Largest amplitude= 9.58D-02 Time for triples= 48.03 seconds. T4(CCSD)= -0.79756391D-02 T5(CCSD)= 0.76219530D-04 CCSD(T)= -0.57793847477D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 14:01:36 2019, MaxMem= 33554432 cpu: 61.8 (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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) The electronic state is 3-SGG. Alpha occ. eigenvalues -- -68.80606 -68.80606 -6.15175 -6.15152 -4.25615 Alpha occ. eigenvalues -- -4.25615 -4.25603 -4.25603 -4.25032 -4.24938 Alpha occ. eigenvalues -- -0.72528 -0.49455 -0.30900 -0.30900 -0.30505 Alpha virt. eigenvalues -- 0.01796 0.01796 0.16008 0.29697 0.38917 Alpha virt. eigenvalues -- 0.38917 0.40894 0.45941 0.45941 0.46031 Alpha virt. eigenvalues -- 0.49384 0.49384 0.49997 0.49997 0.57848 Alpha virt. eigenvalues -- 0.57848 0.58309 0.75433 0.78174 0.78174 Alpha virt. eigenvalues -- 1.07181 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -68.80606 -68.80606 -6.15175 -6.15152 -4.25615 1 1 Si 1S 0.70770 0.70771 -0.18730 -0.18725 -0.00082 2 2S -0.00223 -0.00223 0.73004 0.73036 0.00321 3 3S 0.00039 0.00045 0.02063 0.02247 -0.00081 4 4S -0.00019 -0.00043 -0.00659 -0.01369 -0.00011 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.00003 -0.00002 -0.00259 -0.00239 0.70317 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00001 -0.00003 -0.00065 -0.00142 0.01258 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 0.00001 0.00013 0.00053 0.00410 -0.00157 14 8D 0 -0.00003 0.00001 -0.00059 0.00033 -0.00037 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 2 Si 1S 0.70770 -0.70771 -0.18730 0.18725 -0.00082 20 2S -0.00223 0.00223 0.73004 -0.73036 0.00321 21 3S 0.00039 -0.00045 0.02063 -0.02247 -0.00081 22 4S -0.00019 0.00043 -0.00659 0.01369 -0.00011 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 5PZ 0.00003 -0.00002 0.00259 -0.00239 -0.70317 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 6PZ -0.00001 -0.00003 0.00065 -0.00142 -0.01258 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 7PZ -0.00001 0.00013 -0.00053 0.00410 0.00157 32 8D 0 -0.00003 -0.00001 -0.00059 -0.00033 -0.00037 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O Eigenvalues -- -4.25615 -4.25603 -4.25603 -4.25032 -4.24938 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00072 2 2S 0.00000 0.00000 0.00000 0.00000 0.00282 3 3S 0.00000 0.00000 0.00000 0.00000 -0.00076 4 4S 0.00000 0.00000 0.00000 0.00000 -0.00075 5 5PX 0.00000 0.70299 0.70299 0.00000 0.00000 6 5PY 0.70299 0.00000 0.00000 0.70299 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.70359 8 6PX 0.00000 0.01418 0.01438 0.00000 0.00000 9 6PY 0.01418 0.00000 0.00000 0.01438 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.01313 11 7PX 0.00000 -0.00202 -0.00265 0.00000 0.00000 12 7PY -0.00202 0.00000 0.00000 -0.00265 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00077 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00106 15 8D+1 0.00000 0.00001 -0.00027 0.00000 0.00000 16 8D-1 0.00001 0.00000 0.00000 -0.00027 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 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00072 20 2S 0.00000 0.00000 0.00000 0.00000 -0.00282 21 3S 0.00000 0.00000 0.00000 0.00000 0.00076 22 4S 0.00000 0.00000 0.00000 0.00000 0.00075 23 5PX 0.00000 0.70299 -0.70299 0.00000 0.00000 24 5PY 0.70299 0.00000 0.00000 -0.70299 0.00000 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.70359 26 6PX 0.00000 0.01418 -0.01438 0.00000 0.00000 27 6PY 0.01418 0.00000 0.00000 -0.01438 0.00000 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.01313 29 7PX 0.00000 -0.00202 0.00265 0.00000 0.00000 30 7PY -0.00202 0.00000 0.00000 0.00265 0.00000 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00077 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00106 33 8D+1 0.00000 -0.00001 -0.00027 0.00000 0.00000 34 8D-1 -0.00001 0.00000 0.00000 -0.00027 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.72528 -0.49455 -0.30900 -0.30900 -0.30505 1 1 Si 1S 0.04540 0.04639 0.01182 0.00000 0.00000 2 2S -0.18496 -0.18848 -0.05690 0.00000 0.00000 3 3S 0.34464 0.36913 0.08082 0.00000 0.00000 4 4S 0.26307 0.39318 0.27898 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.13949 6 5PY 0.00000 0.00000 0.00000 -0.13949 0.00000 7 5PZ 0.05808 -0.05246 -0.16243 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.31294 9 6PY 0.00000 0.00000 0.00000 0.31294 0.00000 10 6PZ -0.11616 0.12097 0.37773 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.36531 12 7PY 0.00000 0.00000 0.00000 0.36531 0.00000 13 7PZ -0.03833 0.09965 0.32161 0.00000 0.00000 14 8D 0 0.03997 -0.01820 -0.05212 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.08710 16 8D-1 0.00000 0.00000 0.00000 -0.08710 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 2 Si 1S 0.04540 -0.04639 0.01182 0.00000 0.00000 20 2S -0.18496 0.18848 -0.05690 0.00000 0.00000 21 3S 0.34464 -0.36913 0.08082 0.00000 0.00000 22 4S 0.26307 -0.39318 0.27898 0.00000 0.00000 23 5PX 0.00000 0.00000 0.00000 0.00000 -0.13949 24 5PY 0.00000 0.00000 0.00000 -0.13949 0.00000 25 5PZ -0.05808 -0.05246 0.16243 0.00000 0.00000 26 6PX 0.00000 0.00000 0.00000 0.00000 0.31294 27 6PY 0.00000 0.00000 0.00000 0.31294 0.00000 28 6PZ 0.11616 0.12097 -0.37773 0.00000 0.00000 29 7PX 0.00000 0.00000 0.00000 0.00000 0.36531 30 7PY 0.00000 0.00000 0.00000 0.36531 0.00000 31 7PZ 0.03833 0.09965 -0.32161 0.00000 0.00000 32 8D 0 0.03997 0.01820 -0.05212 0.00000 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.08710 34 8D-1 0.00000 0.00000 0.00000 0.08710 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V Eigenvalues -- 0.01796 0.01796 0.16008 0.29697 0.38917 1 1 Si 1S 0.00000 0.00000 -0.02257 0.03635 0.00000 2 2S 0.00000 0.00000 0.13493 0.08505 0.00000 3 3S 0.00000 0.00000 -0.10852 0.83184 0.00000 4 4S 0.00000 0.00000 -1.44370 -0.68184 0.00000 5 5PX 0.00000 -0.13307 0.00000 0.00000 0.10329 6 5PY -0.13307 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 -0.08454 0.06111 0.00000 8 6PX 0.00000 0.27619 0.00000 0.00000 -0.48944 9 6PY 0.27619 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.15912 -0.34849 0.00000 11 7PX 0.00000 0.68613 0.00000 0.00000 0.52538 12 7PY 0.68613 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 1.51255 0.50006 0.00000 14 8D 0 0.00000 0.00000 0.04271 0.27558 0.00000 15 8D+1 0.00000 0.02783 0.00000 0.00000 0.48305 16 8D-1 0.02783 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 2 Si 1S 0.00000 0.00000 0.02257 0.03635 0.00000 20 2S 0.00000 0.00000 -0.13493 0.08505 0.00000 21 3S 0.00000 0.00000 0.10852 0.83184 0.00000 22 4S 0.00000 0.00000 1.44370 -0.68184 0.00000 23 5PX 0.00000 0.13307 0.00000 0.00000 0.10329 24 5PY 0.13307 0.00000 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 -0.08454 -0.06111 0.00000 26 6PX 0.00000 -0.27619 0.00000 0.00000 -0.48944 27 6PY -0.27619 0.00000 0.00000 0.00000 0.00000 28 6PZ 0.00000 0.00000 0.15912 0.34849 0.00000 29 7PX 0.00000 -0.68613 0.00000 0.00000 0.52538 30 7PY -0.68613 0.00000 0.00000 0.00000 0.00000 31 7PZ 0.00000 0.00000 1.51255 -0.50006 0.00000 32 8D 0 0.00000 0.00000 -0.04271 0.27558 0.00000 33 8D+1 0.00000 0.02783 0.00000 0.00000 -0.48305 34 8D-1 0.02783 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (SGG)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues 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0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Si 1S 0.00000 0.00000 -0.00198 0.00219 0.00000 20 2S 0.00000 0.00000 0.00497 -0.00852 0.00000 21 3S 0.00000 0.00000 -0.02408 0.01626 0.00000 22 4S 0.00000 0.00000 0.04051 0.00314 0.00000 23 5PX 0.00044 0.00000 0.00000 0.00000 0.00020 24 5PY 0.00000 0.00044 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 0.04979 -0.01033 0.00000 26 6PX 0.00001 0.00000 0.00000 0.00000 0.00000 27 6PY 0.00000 0.00001 0.00000 0.00000 0.00000 28 6PZ 0.00000 0.00000 -0.11387 0.02212 0.00000 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 7PZ 0.00000 0.00000 -0.09496 0.01648 0.00000 32 8D 0 0.00000 0.00000 -0.01648 0.00398 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 2 Si 1S 0.00000 0.00000 0.00000 1.07619 20 2S 0.00000 0.00000 0.00000 -0.29447 1.13938 21 3S 0.00000 0.00000 0.00000 0.02625 -0.10645 22 4S 0.00000 0.00000 0.00000 0.03684 -0.15345 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PY 0.00020 0.00000 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 0.00000 0.00190 -0.00899 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 6PZ 0.00000 0.00000 0.00000 -0.00515 0.02424 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 7PZ 0.00000 0.00000 0.00000 -0.00592 0.02662 32 8D 0 0.00000 0.00000 0.00000 0.00039 -0.00119 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.26250 22 4S 0.25790 0.30185 23 5PX 0.00000 0.00000 0.98840 24 5PY 0.00000 0.00000 0.00000 0.98840 25 5PZ 0.01369 0.05122 0.00000 0.00000 1.02200 26 6PX 0.00000 0.00000 0.02008 0.00000 0.00000 27 6PY 0.00000 0.00000 0.00000 0.02008 0.00000 28 6PZ -0.03508 -0.12240 0.00000 0.00000 -0.05636 29 7PX 0.00000 0.00000 -0.00328 0.00000 0.00000 30 7PY 0.00000 0.00000 0.00000 -0.00328 0.00000 31 7PZ -0.04967 -0.11876 0.00000 0.00000 -0.06135 32 8D 0 0.00284 -0.01118 0.00000 0.00000 -0.01074 33 8D+1 0.00000 0.00000 0.00018 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 0.00018 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 6PX 0.00041 27 6PY 0.00000 0.00041 28 6PZ 0.00000 0.00000 0.17114 29 7PX -0.00007 0.00000 0.00000 0.00001 30 7PY 0.00000 -0.00007 0.00000 0.00000 0.00001 31 7PZ 0.00000 0.00000 0.13795 0.00000 0.00000 32 8D 0 0.00000 0.00000 0.02655 0.00000 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 7PZ 0.11485 32 8D 0 0.02011 0.00465 33 8D+1 0.00000 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 36 8D-2 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 Si 1S 2.15239 2 2S -0.15352 2.27875 3 3S -0.00152 -0.03943 0.52500 4 4S 0.00264 -0.08144 0.44016 0.60371 5 5PX 0.00000 0.00000 0.00000 0.00000 1.99625 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00103 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00464 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 2 Si 1S 0.00000 0.00000 0.00000 -0.00005 0.00000 20 2S 0.00000 0.00000 0.00000 0.00155 0.00000 21 3S 0.00000 0.00000 -0.00276 -0.01630 0.00000 22 4S -0.00005 0.00155 -0.01630 -0.00658 0.00000 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 -0.00056 0.00040 0.00000 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00011 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 6PZ 0.00002 -0.00091 0.02049 -0.01274 0.00000 29 7PX 0.00000 0.00000 0.00000 0.00000 -0.00087 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 7PZ 0.00007 -0.00132 0.02329 -0.04612 0.00000 32 8D 0 0.00003 -0.00097 0.00814 0.00105 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00016 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 1.99625 7 5PZ 0.00000 2.04401 8 6PX 0.00000 0.00000 0.09875 9 6PY -0.00103 0.00000 0.00000 0.09875 10 6PZ 0.00000 -0.03308 0.00000 0.00000 0.34228 11 7PX 0.00000 0.00000 0.07252 0.00000 0.00000 12 7PY -0.00464 0.00000 0.00000 0.07252 0.00000 13 7PZ 0.00000 -0.00989 0.00000 0.00000 0.17522 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 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00002 20 2S 0.00000 0.00000 0.00000 0.00000 -0.00091 21 3S 0.00000 -0.00056 0.00000 0.00000 0.02049 22 4S 0.00000 0.00040 0.00000 0.00000 -0.01274 23 5PX 0.00000 0.00000 -0.00011 0.00000 0.00000 24 5PY 0.00000 0.00000 0.00000 -0.00011 0.00000 25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00267 26 6PX 0.00000 0.00000 0.00607 0.00000 0.00000 27 6PY -0.00011 0.00000 0.00000 0.00607 0.00000 28 6PZ 0.00000 -0.00267 0.00000 0.00000 0.07895 29 7PX 0.00000 0.00000 0.02082 0.00000 0.00000 30 7PY -0.00087 0.00000 0.00000 0.02082 0.00000 31 7PZ 0.00000 -0.00358 0.00000 0.00000 0.06211 32 8D 0 0.00000 -0.00103 0.00000 0.00000 0.01385 33 8D+1 0.00000 0.00000 0.00450 0.00000 0.00000 34 8D-1 -0.00016 0.00000 0.00000 0.00450 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.13347 12 7PY 0.00000 0.13347 13 7PZ 0.00000 0.00000 0.22970 14 8D 0 0.00000 0.00000 0.00000 0.00929 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00759 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 2 Si 1S 0.00000 0.00000 0.00007 0.00003 0.00000 20 2S 0.00000 0.00000 -0.00132 -0.00097 0.00000 21 3S 0.00000 0.00000 0.02329 0.00814 0.00000 22 4S 0.00000 0.00000 -0.04612 0.00105 0.00000 23 5PX -0.00087 0.00000 0.00000 0.00000 -0.00016 24 5PY 0.00000 -0.00087 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 -0.00358 -0.00103 0.00000 26 6PX 0.02082 0.00000 0.00000 0.00000 0.00450 27 6PY 0.00000 0.02082 0.00000 0.00000 0.00000 28 6PZ 0.00000 0.00000 0.06211 0.01385 0.00000 29 7PX 0.05954 0.00000 0.00000 0.00000 0.00691 30 7PY 0.00000 0.05954 0.00000 0.00000 0.00000 31 7PZ 0.00000 0.00000 0.05203 0.00185 0.00000 32 8D 0 0.00000 0.00000 0.00185 0.00177 0.00000 33 8D+1 0.00691 0.00000 0.00000 0.00000 0.00245 34 8D-1 0.00000 0.00691 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00759 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 2 Si 1S 0.00000 0.00000 0.00000 2.15239 20 2S 0.00000 0.00000 0.00000 -0.15352 2.27875 21 3S 0.00000 0.00000 0.00000 -0.00152 -0.03943 22 4S 0.00000 0.00000 0.00000 0.00264 -0.08144 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PY -0.00016 0.00000 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 6PY 0.00450 0.00000 0.00000 0.00000 0.00000 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 7PY 0.00691 0.00000 0.00000 0.00000 0.00000 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00245 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.52500 22 4S 0.44016 0.60371 23 5PX 0.00000 0.00000 1.99625 24 5PY 0.00000 0.00000 0.00000 1.99625 25 5PZ 0.00000 0.00000 0.00000 0.00000 2.04401 26 6PX 0.00000 0.00000 -0.00103 0.00000 0.00000 27 6PY 0.00000 0.00000 0.00000 -0.00103 0.00000 28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.03308 29 7PX 0.00000 0.00000 -0.00464 0.00000 0.00000 30 7PY 0.00000 0.00000 0.00000 -0.00464 0.00000 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00989 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 6PX 0.09875 27 6PY 0.00000 0.09875 28 6PZ 0.00000 0.00000 0.34228 29 7PX 0.07252 0.00000 0.00000 0.13347 30 7PY 0.00000 0.07252 0.00000 0.00000 0.13347 31 7PZ 0.00000 0.00000 0.17522 0.00000 0.00000 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 7PZ 0.22970 32 8D 0 0.00000 0.00929 33 8D+1 0.00000 0.00000 0.00759 34 8D-1 0.00000 0.00000 0.00000 0.00759 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 36 8D-2 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Si 1S 2.00005 1.00003 1.00003 0.00000 2 2S 2.00270 1.00135 1.00135 0.00000 3 3S 0.95651 0.47825 0.47825 0.00000 4 4S 0.88628 0.44314 0.44314 0.00000 5 5PX 1.98945 0.99541 0.99403 0.00138 6 5PY 1.98945 0.99541 0.99403 0.00138 7 5PZ 1.99359 0.99680 0.99680 0.00000 8 6PX 0.20152 0.19526 0.00626 0.18900 9 6PY 0.20152 0.19526 0.00626 0.18900 10 6PZ 0.64352 0.32176 0.32176 0.00000 11 7PX 0.28776 0.28805 -0.00029 0.28833 12 7PY 0.28776 0.28805 -0.00029 0.28833 13 7PZ 0.48337 0.24168 0.24168 0.00000 14 8D 0 0.03398 0.01699 0.01699 0.00000 15 8D+1 0.02128 0.02128 0.00000 0.02129 16 8D-1 0.02128 0.02128 0.00000 0.02129 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 2 Si 1S 2.00005 1.00003 1.00003 0.00000 20 2S 2.00270 1.00135 1.00135 0.00000 21 3S 0.95651 0.47825 0.47825 0.00000 22 4S 0.88628 0.44314 0.44314 0.00000 23 5PX 1.98945 0.99541 0.99403 0.00138 24 5PY 1.98945 0.99541 0.99403 0.00138 25 5PZ 1.99359 0.99680 0.99680 0.00000 26 6PX 0.20152 0.19526 0.00626 0.18900 27 6PY 0.20152 0.19526 0.00626 0.18900 28 6PZ 0.64352 0.32176 0.32176 0.00000 29 7PX 0.28776 0.28805 -0.00029 0.28833 30 7PY 0.28776 0.28805 -0.00029 0.28833 31 7PZ 0.48337 0.24168 0.24168 0.00000 32 8D 0 0.03398 0.01699 0.01699 0.00000 33 8D+1 0.02128 0.02128 0.00000 0.02129 34 8D-1 0.02128 0.02128 0.00000 0.02129 35 8D+2 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Si 13.522954 0.477046 2 Si 0.477046 13.522954 Atomic-Atomic Spin Densities. 1 2 1 Si 0.739600 0.260400 2 Si 0.260400 0.739600 Mulliken charges and spin densities: 1 2 1 Si 0.000000 1.000000 2 Si 0.000000 1.000000 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Si 0.000000 1.000000 2 Si 0.000000 1.000000 Electronic spatial extent (au): = 193.0307 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= -26.2816 YY= -26.2816 ZZ= -33.7514 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4899 YY= 2.4899 ZZ= -4.9799 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= -49.6247 YYYY= -49.6247 ZZZZ= -329.1170 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.5416 XXZZ= -54.3603 YYZZ= -54.3603 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.568245910203D+01 E-N=-1.470309100363D+03 KE= 5.777324586795D+02 Symmetry AG KE= 2.403258101332D+02 Symmetry B1G KE= 1.357019967456D-35 Symmetry B2G KE= 2.438523168822D+01 Symmetry B3G KE= 2.438523168822D+01 Symmetry AU KE= 1.095656438660D-34 Symmetry B1U KE= 2.382730717686D+02 Symmetry B2U KE= 2.518155670060D+01 Symmetry B3U KE= 2.518155670060D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -68.806063 92.242051 2 (SGU)--O -68.806060 92.242645 3 (SGG)--O -6.151750 13.259413 4 (SGU)--O -6.151524 13.256751 5 (SGG)--O -4.256145 12.197036 6 (PIU)--O -4.256145 12.192365 7 (PIU)--O -4.256033 12.192365 8 (PIG)--O -4.256033 12.192616 9 (PIG)--O -4.250319 12.192616 10 (SGU)--O -4.249379 12.213069 11 (SGG)--O -0.725282 1.331410 12 (SGU)--O -0.494545 1.424071 13 (SGG)--O -0.308998 1.132995 14 (PIU)--O -0.308998 0.796827 15 (PIU)--O -0.305054 0.796827 16 (PIG)--V 0.017965 0.796478 17 (PIG)--V 0.017965 0.796478 18 (SGU)--V 0.160076 0.898853 19 (SGG)--V 0.296966 0.946633 20 (PIU)--V 0.389172 1.004085 21 (PIU)--V 0.389172 1.004085 22 (SGG)--V 0.408941 1.580798 23 (SGU)--V 0.459406 1.665624 24 (DLTG)--V 0.459406 0.911197 25 (DLTG)--V 0.460310 0.911197 26 (PIU)--V 0.493836 1.704488 27 (PIU)--V 0.493836 1.704488 28 (PIG)--V 0.499966 2.011547 29 (PIG)--V 0.499966 2.011547 30 (SGU)--V 0.578477 1.840334 31 (DLTU)--V 0.578477 1.022672 32 (DLTU)--V 0.583091 1.022672 33 (SGG)--V 0.754332 1.625611 34 (PIG)--V 0.781740 1.247461 35 (PIG)--V 0.781740 1.247461 36 (SGU)--V 1.071815 2.332979 Total kinetic energy from orbitals= 5.793261128416D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Si(29) 0.00000 0.00000 0.00000 0.00000 2 Si(29) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.328524 0.328524 -0.657049 2 Atom 0.328524 0.328524 -0.657049 -------------------------------------------------------- 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 -0.6570 69.702 24.872 23.250 0.0000 0.0000 1.0000 1 Si(29) Bbb 0.3285 -34.851 -12.436 -11.625 1.0000 0.0000 0.0000 Bcc 0.3285 -34.851 -12.436 -11.625 0.0000 1.0000 0.0000 Baa -0.6570 69.702 24.872 23.250 0.0000 0.0000 1.0000 2 Si(29) Bbb 0.3285 -34.851 -12.436 -11.625 1.0000 0.0000 0.0000 Bcc 0.3285 -34.851 -12.436 -11.625 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 14:01:36 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Si2(3)\LOOS\27-Mar-2019 \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\ \0,3\Si\Si,1,2.27042797\\Version=ES64L-G09RevD.01\State=3-SGG\HF=-577. 7563196\MP2=-577.8998341\MP3=-577.9262884\PUHF=-577.7563196\PMP2-0=-57 7.8998341\MP4SDQ=-577.9304784\CCSD=-577.9305753\CCSD(T)=-577.9384748\R MSD=5.245e-09\PG=D*H [C*(Si1.Si1)]\\@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 14:01:37 2019.