Entering Gaussian System, Link 0=g09 Input=SiH3.inp Output=SiH3.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40045.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40046. 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 26-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) 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=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Tue Mar 26 00:11:22 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Si X 1 1. H 1 R 2 BETA H 1 R 2 BETA 3 120. 0 H 1 R 2 BETA 3 -120. 0 Variables: R 1.48481 BETA 107.8909 NAtoms= 4 NQM= 4 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 3 4 IAtWgt= 28 1 1 1 AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Mar 26 00:11:22 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 14 0 0.000000 0.000000 0.000000 2 1 0 1.413007 0.000000 -0.456141 3 1 0 -0.706504 -1.223700 -0.456141 4 1 0 -0.706504 1.223700 -0.456141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.484808 0.000000 3 H 1.484808 2.447400 0.000000 4 H 1.484808 2.447400 2.447400 0.000000 Stoichiometry H3Si(2) Framework group C3V[C3(Si),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.080495 2 1 0 0.000000 1.413007 -0.375646 3 1 0 1.223700 -0.706504 -0.375646 4 1 0 -1.223700 -0.706504 -0.375646 --------------------------------------------------------------------- Rotational constants (GHZ): 140.9294079 140.9294079 83.7186163 Leave Link 202 at Tue Mar 26 00:11:22 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: 10 primitive shells out of 65 were deleted. AO basis set (Overlap normalization): Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.152114449914 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 0.152114449914 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 0.152114449914 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 0.152114449914 0.9243000000D-01 0.1000000000D+01 Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.152114449914 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 0.152114449914 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 0.152114449914 0.8768000000D-01 0.1000000000D+01 Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.152114449914 0.2750000000D+00 0.1000000000D+01 Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 2.670196653469 -0.709867432932 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 2.670196653469 -0.709867432932 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 2.670196653469 -0.709867432932 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 12 S 3 bf 24 - 24 2.312458135004 -1.335098326734 -0.709867432932 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 13 S 1 bf 25 - 25 2.312458135004 -1.335098326734 -0.709867432932 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 14 P 1 bf 26 - 28 2.312458135004 -1.335098326734 -0.709867432932 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 15 S 3 bf 29 - 29 -2.312458135004 -1.335098326734 -0.709867432932 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H4 Shell 16 S 1 bf 30 - 30 -2.312458135004 -1.335098326734 -0.709867432932 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 17 P 1 bf 31 - 33 -2.312458135004 -1.335098326734 -0.709867432932 0.7270000000D+00 0.1000000000D+01 There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 22 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 33 basis functions, 92 primitive gaussians, 34 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 15.6172260609 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= 4 NActive= 4 NUniq= 2 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 Tue Mar 26 00:11:22 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= 33 RedAO= T EigKep= 2.36D-02 NBF= 22 11 NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 22 11 Leave Link 302 at Tue Mar 26 00:11:23 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 26 00:11:23 2019, MaxMem= 33554432 cpu: 0.0 (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= -290.343523312241 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state of the initial guess is 2-A1. Leave Link 401 at Tue Mar 26 00:11:23 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=1035203. IVT= 22606 IEndB= 22606 NGot= 33554432 MDV= 33369450 LenX= 33369450 LenY= 33367853 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= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -290.601797704543 DIIS: error= 3.46D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -290.601797704543 IErMin= 1 ErrMin= 3.46D-02 ErrMax= 3.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-02 BMatP= 2.82D-02 IDIUse=3 WtCom= 6.54D-01 WtEn= 3.46D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.276 Goal= None Shift= 0.000 GapD= 0.276 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.22D-03 MaxDP=6.94D-02 OVMax= 7.80D-02 Cycle 2 Pass 1 IDiag 1: E= -290.611294604153 Delta-E= -0.009496899610 Rises=F Damp=T DIIS: error= 1.77D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -290.611294604153 IErMin= 2 ErrMin= 1.77D-02 ErrMax= 1.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-03 BMatP= 2.82D-02 IDIUse=3 WtCom= 8.23D-01 WtEn= 1.77D-01 Coeff-Com: -0.997D+00 0.200D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.820D+00 0.182D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=2.77D-03 MaxDP=3.04D-02 DE=-9.50D-03 OVMax= 2.70D-02 Cycle 3 Pass 1 IDiag 1: E= -290.622711580518 Delta-E= -0.011416976365 Rises=F Damp=F DIIS: error= 6.71D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -290.622711580518 IErMin= 3 ErrMin= 6.71D-03 ErrMax= 6.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-04 BMatP= 7.37D-03 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.71D-02 Coeff-Com: -0.489D+00 0.915D+00 0.574D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.456D+00 0.854D+00 0.602D+00 Gap= 0.259 Goal= None Shift= 0.000 RMSDP=1.50D-03 MaxDP=3.17D-02 DE=-1.14D-02 OVMax= 2.19D-02 Cycle 4 Pass 1 IDiag 1: E= -290.623354122983 Delta-E= -0.000642542465 Rises=F Damp=F DIIS: error= 3.39D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -290.623354122983 IErMin= 4 ErrMin= 3.39D-03 ErrMax= 3.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-05 BMatP= 3.79D-04 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.39D-02 Coeff-Com: -0.199D-01 0.457D-01-0.882D+00 0.186D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.193D-01 0.441D-01-0.852D+00 0.183D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.04D-03 MaxDP=2.10D-02 DE=-6.43D-04 OVMax= 1.97D-02 Cycle 5 Pass 1 IDiag 1: E= -290.623613289939 Delta-E= -0.000259166956 Rises=F Damp=F DIIS: error= 5.92D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -290.623613289939 IErMin= 5 ErrMin= 5.92D-04 ErrMax= 5.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-06 BMatP= 9.64D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.92D-03 Coeff-Com: 0.639D-02-0.116D-01-0.784D-01-0.343D-01 0.112D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.635D-02-0.116D-01-0.780D-01-0.341D-01 0.112D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=2.25D-04 MaxDP=4.09D-03 DE=-2.59D-04 OVMax= 4.24D-03 Cycle 6 Pass 1 IDiag 1: E= -290.623621790695 Delta-E= -0.000008500756 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -290.623621790695 IErMin= 6 ErrMin= 1.78D-05 ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 2.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.973D-03 0.212D-02 0.920D-02 0.273D-03-0.852D-01 0.107D+01 Coeff: -0.973D-03 0.212D-02 0.920D-02 0.273D-03-0.852D-01 0.107D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=4.82D-04 DE=-8.50D-06 OVMax= 1.58D-04 Cycle 7 Pass 1 IDiag 1: E= -290.623621835061 Delta-E= -0.000000044366 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -290.623621835061 IErMin= 7 ErrMin= 1.45D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-09 BMatP= 1.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-03-0.491D-03-0.175D-02 0.645D-02-0.441D-01-0.546D-02 Coeff-Com: 0.105D+01 Coeff: 0.236D-03-0.491D-03-0.175D-02 0.645D-02-0.441D-01-0.546D-02 Coeff: 0.105D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=6.99D-06 MaxDP=1.02D-04 DE=-4.44D-08 OVMax= 1.25D-04 Cycle 8 Pass 1 IDiag 1: E= -290.623621841995 Delta-E= -0.000000006934 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -290.623621841995 IErMin= 8 ErrMin= 1.46D-06 ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-11 BMatP= 2.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-04-0.559D-04 0.348D-03-0.962D-03 0.997D-02-0.101D-01 Coeff-Com: -0.238D+00 0.124D+01 Coeff: 0.335D-04-0.559D-04 0.348D-03-0.962D-03 0.997D-02-0.101D-01 Coeff: -0.238D+00 0.124D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=7.55D-07 MaxDP=1.94D-05 DE=-6.93D-09 OVMax= 8.77D-06 Cycle 9 Pass 1 IDiag 1: E= -290.623621842062 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -290.623621842062 IErMin= 9 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-13 BMatP= 3.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-05-0.384D-05-0.762D-04 0.219D-03-0.130D-02 0.194D-02 Coeff-Com: 0.293D-01-0.202D+00 0.117D+01 Coeff: 0.176D-05-0.384D-05-0.762D-04 0.219D-03-0.130D-02 0.194D-02 Coeff: 0.293D-01-0.202D+00 0.117D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.63D-08 MaxDP=7.63D-07 DE=-6.71D-11 OVMax= 9.75D-07 Cycle 10 Pass 1 IDiag 1: E= -290.623621842063 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.35D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -290.623621842063 IErMin=10 ErrMin= 1.35D-08 ErrMax= 1.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-15 BMatP= 3.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-06 0.188D-06-0.829D-05 0.265D-04-0.253D-03 0.186D-03 Coeff-Com: 0.505D-02-0.277D-01-0.339D-01 0.106D+01 Coeff: -0.233D-06 0.188D-06-0.829D-05 0.265D-04-0.253D-03 0.186D-03 Coeff: 0.505D-02-0.277D-01-0.339D-01 0.106D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=2.75D-07 DE=-6.82D-13 OVMax= 1.07D-07 Cycle 11 Pass 1 IDiag 1: E= -290.623621842063 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.30D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -290.623621842063 IErMin=11 ErrMin= 1.30D-09 ErrMax= 1.30D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-17 BMatP= 3.93D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.316D-07 0.107D-06 0.115D-05-0.471D-05 0.500D-04-0.524D-04 Coeff-Com: -0.102D-02 0.699D-02-0.173D-01-0.135D+00 0.115D+01 Coeff: -0.316D-07 0.107D-06 0.115D-05-0.471D-05 0.500D-04-0.524D-04 Coeff: -0.102D-02 0.699D-02-0.173D-01-0.135D+00 0.115D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=9.70D-10 MaxDP=9.21D-09 DE=-5.68D-13 OVMax= 5.63D-09 SCF Done: E(ROHF) = -290.623621842 A.U. after 11 cycles NFock= 11 Conv=0.97D-09 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 2.906118241647D+02 PE=-7.240870581643D+02 EE= 1.272343860967D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Tue Mar 26 00:11:23 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 ExpMin= 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 1.99D-04 Largest core mixing into a valence orbital is 9.38D-05 Largest valence mixing into a core orbital is 2.09D-04 Largest core mixing into a valence orbital is 9.25D-05 Range of M.O.s used for correlation: 6 33 NBasis= 33 NAE= 9 NBE= 8 NFC= 5 NFV= 0 NROrb= 28 NOA= 4 NOB= 3 NVA= 24 NVB= 25 Singles contribution to E2= -0.9342172983D-03 Leave Link 801 at Tue Mar 26 00:11:24 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= 4 MOrb= 4 LenV= 33355458 LASXX= 19092 LTotXX= 19092 LenRXX= 40978 LTotAB= 21886 MaxLAS= 54096 LenRXY= 0 NonZer= 60070 LenScr= 720896 LnRSAI= 54096 LnScr1= 720896 LExtra= 0 Total= 1536866 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 4. (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= 4 MOrb= 3 LenV= 33355458 LASXX= 14686 LTotXX= 14686 LenRXX= 26971 LTotAB= 12285 MaxLAS= 40572 LenRXY= 0 NonZer= 41657 LenScr= 720896 LnRSAI= 40572 LnScr1= 720896 LExtra= 0 Total= 1509335 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4721583631D-02 E2= -0.8567211669D-02 alpha-beta T2 = 0.3614534237D-01 E2= -0.8314438151D-01 beta-beta T2 = 0.1496284987D-02 E2= -0.2963203699D-02 ANorm= 0.1021364940D+01 E2 = -0.9560901417D-01 EUMP2 = -0.29071923085624D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.29062362184D+03 E(PMP2)= -0.29071923086D+03 Leave Link 804 at Tue Mar 26 00:11:24 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 5 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=983723. 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= 561 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= 34 NAB= 12 NAA= 6 NBB= 3. DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. MP4(R+Q)= 0.22876261D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.9068359D-02 conv= 1.00D-05. RLE energy= -0.0939451137 E3= -0.21192736D-01 EROMP3= -0.29074042359D+03 E4(SDQ)= -0.44355554D-02 ROMP4(SDQ)= -0.29074485915D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.93915251E-01 E(Corr)= -290.71753709 NORM(A)= 0.10205280D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.0768261D-01 conv= 1.00D-05. RLE energy= -0.0979950095 DE(Corr)= -0.11478120 E(CORR)= -290.73840304 Delta=-2.09D-02 NORM(A)= 0.10224189D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.7931827D-01 conv= 1.00D-05. RLE energy= -0.1027584830 DE(Corr)= -0.11579791 E(CORR)= -290.73941975 Delta=-1.02D-03 NORM(A)= 0.10249801D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.4445657D-01 conv= 1.00D-05. RLE energy= -0.1207713113 DE(Corr)= -0.11713694 E(CORR)= -290.74075879 Delta=-1.34D-03 NORM(A)= 0.10366174D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.2678715D-02 conv= 1.00D-05. RLE energy= -0.1284340755 DE(Corr)= -0.12198900 E(CORR)= -290.74561084 Delta=-4.85D-03 NORM(A)= 0.10425954D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 4.4421807D-02 conv= 1.00D-05. RLE energy= -0.1223425787 DE(Corr)= -0.12399657 E(CORR)= -290.74761841 Delta=-2.01D-03 NORM(A)= 0.10378725D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 9.6112970D-04 conv= 1.00D-05. RLE energy= -0.1224540536 DE(Corr)= -0.12240537 E(CORR)= -290.74602722 Delta= 1.59D-03 NORM(A)= 0.10379852D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.3055721D-04 conv= 1.00D-05. RLE energy= -0.1224377301 DE(Corr)= -0.12243982 E(CORR)= -290.74606166 Delta=-3.44D-05 NORM(A)= 0.10379720D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 6.5121719D-05 conv= 1.00D-05. RLE energy= -0.1224337173 DE(Corr)= -0.12243512 E(CORR)= -290.74605697 Delta= 4.70D-06 NORM(A)= 0.10379676D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.6266320D-05 conv= 1.00D-05. RLE energy= -0.1224338195 DE(Corr)= -0.12243381 E(CORR)= -290.74605565 Delta= 1.31D-06 NORM(A)= 0.10379675D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 5.2746571D-06 conv= 1.00D-05. RLE energy= -0.1224338585 DE(Corr)= -0.12243383 E(CORR)= -290.74605567 Delta=-1.76D-08 NORM(A)= 0.10379675D+01 CI/CC converged in 11 iterations to DelEn=-1.76D-08 Conv= 1.00D-07 ErrA1= 5.27D-06 Conv= 1.00D-05 Largest amplitude= 3.22D-02 Time for triples= 5.32 seconds. T4(CCSD)= -0.22371953D-02 T5(CCSD)= 0.48108537D-04 CCSD(T)= -0.29074824476D+03 Discarding MO integrals. Leave Link 913 at Tue Mar 26 00:11:44 2019, MaxMem= 33554432 cpu: 7.4 (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 (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 2-A1. Alpha occ. eigenvalues -- -68.79115 -6.14183 -4.25400 -4.24459 -4.24459 Alpha occ. eigenvalues -- -0.73055 -0.49415 -0.49415 -0.33425 Alpha virt. eigenvalues -- 0.16098 0.16098 0.18711 0.37803 0.41025 Alpha virt. eigenvalues -- 0.41025 0.44463 0.49760 0.49760 0.60414 Alpha virt. eigenvalues -- 0.60414 0.64063 0.80579 1.11544 1.11544 Alpha virt. eigenvalues -- 1.47525 1.59659 1.59659 1.74243 1.89323 Alpha virt. eigenvalues -- 1.89323 2.09535 2.25746 2.25746 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -68.79115 -6.14183 -4.25400 -4.24459 -4.24459 1 1 Si 1S 1.00084 -0.26475 0.00000 0.00000 -0.00015 2 2S -0.00312 1.03254 0.00000 0.00000 0.00057 3 3S 0.00063 0.03248 0.00000 0.00000 -0.00013 4 4S -0.00049 -0.01842 0.00000 0.00000 0.00087 5 5PX 0.00000 0.00000 0.99449 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.99449 0.00000 7 5PZ 0.00000 -0.00036 0.00000 0.00000 0.99446 8 6PX 0.00000 0.00000 0.01848 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.01848 0.00000 10 6PZ -0.00003 -0.00054 0.00000 0.00000 0.01910 11 7PX 0.00000 0.00000 -0.00348 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 -0.00348 0.00000 13 7PZ 0.00006 0.00183 0.00000 0.00000 -0.00314 14 8D 0 -0.00002 0.00007 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00014 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00014 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00015 0.00000 18 8D-2 0.00000 0.00000 0.00015 0.00000 0.00000 19 2 H 1S -0.00006 -0.00084 0.00000 0.00101 -0.00036 20 2S 0.00010 0.00365 0.00000 0.00112 -0.00044 21 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 22 3PY 0.00004 0.00013 0.00000 -0.00095 0.00029 23 3PZ -0.00002 -0.00012 0.00000 0.00031 -0.00012 24 3 H 1S -0.00006 -0.00084 0.00087 -0.00050 -0.00036 25 2S 0.00010 0.00365 0.00097 -0.00056 -0.00044 26 3PX 0.00004 0.00011 -0.00071 0.00041 0.00025 27 3PY -0.00002 -0.00006 0.00041 -0.00024 -0.00015 28 3PZ -0.00002 -0.00012 0.00027 -0.00016 -0.00012 29 4 H 1S -0.00006 -0.00084 -0.00087 -0.00050 -0.00036 30 2S 0.00010 0.00365 -0.00097 -0.00056 -0.00044 31 3PX -0.00004 -0.00011 -0.00071 -0.00041 -0.00025 32 3PY -0.00002 -0.00006 -0.00041 -0.00024 -0.00015 33 3PZ -0.00002 -0.00012 -0.00027 -0.00016 -0.00012 6 7 8 9 10 (A1)--O (E)--O (E)--O (A1)--O (E)--V Eigenvalues -- -0.73055 -0.49415 -0.49415 -0.33425 0.16098 1 1 Si 1S 0.05416 0.00000 0.00000 0.02528 0.00000 2 2S -0.21823 0.00000 0.00000 -0.11065 0.00000 3 3S 0.40212 0.00000 0.00000 0.19201 0.00000 4 4S 0.23784 0.00000 0.00000 0.43957 0.00000 5 5PX 0.00000 -0.16022 0.00000 0.00000 -0.08420 6 5PY 0.00000 0.00000 -0.16022 0.00000 0.00000 7 5PZ 0.04155 0.00000 0.00000 -0.19764 0.00000 8 6PX 0.00000 0.33815 0.00000 0.00000 0.14628 9 6PY 0.00000 0.00000 0.33815 0.00000 0.00000 10 6PZ -0.07897 0.00000 0.00000 0.47769 0.00000 11 7PX 0.00000 0.15146 0.00000 0.00000 1.69896 12 7PY 0.00000 0.00000 0.15146 0.00000 0.00000 13 7PZ -0.04057 0.00000 0.00000 0.45336 0.00000 14 8D 0 -0.02312 0.00000 0.00000 0.08741 0.00000 15 8D+1 0.00000 -0.04774 0.00000 0.00000 0.05304 16 8D-1 0.00000 0.00000 -0.04774 0.00000 0.00000 17 8D+2 0.00000 0.00000 -0.07600 0.00000 0.00000 18 8D-2 0.00000 -0.07600 0.00000 0.00000 0.08584 19 2 H 1S 0.20261 0.00000 0.36215 -0.08518 0.00000 20 2S 0.07103 0.00000 0.22225 -0.11732 0.00000 21 3PX 0.00000 0.00493 0.00000 0.00000 0.01531 22 3PY -0.01840 0.00000 -0.01843 0.00290 0.00000 23 3PZ 0.00500 0.00000 0.00750 0.00911 0.00000 24 3 H 1S 0.20261 0.31363 -0.18108 -0.08518 -0.12647 25 2S 0.07103 0.19247 -0.11112 -0.11732 -1.19963 26 3PX -0.01594 -0.01259 0.01011 0.00251 0.01542 27 3PY 0.00920 0.01011 -0.00091 -0.00145 -0.00007 28 3PZ 0.00500 0.00650 -0.00375 0.00911 0.00112 29 4 H 1S 0.20261 -0.31363 -0.18108 -0.08518 0.12647 30 2S 0.07103 -0.19247 -0.11112 -0.11732 1.19963 31 3PX 0.01594 -0.01259 -0.01011 -0.00251 0.01542 32 3PY 0.00920 -0.01011 -0.00091 -0.00145 0.00007 33 3PZ 0.00500 -0.00650 -0.00375 0.00911 -0.00112 11 12 13 14 15 (E)--V (A1)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.16098 0.18711 0.37803 0.41025 0.41025 1 1 Si 1S 0.00000 0.03744 -0.05422 0.00000 0.00000 2 2S 0.00000 -0.18923 -0.15931 0.00000 0.00000 3 3S 0.00000 0.25756 -1.30900 0.00000 0.00000 4 4S 0.00000 2.26245 1.71225 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 -0.22548 0.00000 6 5PY -0.08420 0.00000 0.00000 0.00000 -0.22548 7 5PZ 0.00000 0.04536 -0.05545 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 1.00019 0.00000 9 6PY 0.14628 0.00000 0.00000 0.00000 1.00019 10 6PZ 0.00000 -0.07635 0.29237 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 -0.41055 0.00000 12 7PY 1.69896 0.00000 0.00000 0.00000 -0.41055 13 7PZ 0.00000 -0.92164 -0.51625 0.00000 0.00000 14 8D 0 0.00000 0.09243 0.39860 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 -0.10175 0.00000 16 8D-1 0.05304 0.00000 0.00000 0.00000 -0.10175 17 8D+2 0.08584 0.00000 0.00000 0.00000 -0.18933 18 8D-2 0.00000 0.00000 0.00000 -0.18933 0.00000 19 2 H 1S -0.14604 -0.08346 -0.25140 0.00000 0.29507 20 2S -1.38522 -1.20090 -0.01818 0.00000 -0.89115 21 3PX 0.00000 0.00000 0.00000 0.01127 0.00000 22 3PY 0.01546 -0.00023 0.00333 0.00000 -0.00040 23 3PZ 0.00130 -0.00890 -0.01255 0.00000 0.00457 24 3 H 1S 0.07302 -0.08346 -0.25140 0.25554 -0.14753 25 2S 0.69261 -1.20090 -0.01818 -0.77176 0.44558 26 3PX -0.00007 -0.00020 0.00289 0.00252 0.00505 27 3PY 0.01534 0.00012 -0.00167 0.00505 0.00835 28 3PZ -0.00065 -0.00890 -0.01255 0.00396 -0.00228 29 4 H 1S 0.07302 -0.08346 -0.25140 -0.25554 -0.14753 30 2S 0.69261 -1.20090 -0.01818 0.77176 0.44558 31 3PX 0.00007 0.00020 -0.00289 0.00252 -0.00505 32 3PY 0.01534 0.00012 -0.00167 -0.00505 0.00835 33 3PZ -0.00065 -0.00890 -0.01255 -0.00396 -0.00228 16 17 18 19 20 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.44463 0.49760 0.49760 0.60414 0.60414 1 1 Si 1S -0.02960 0.00000 0.00000 0.00000 0.00000 2 2S -0.08364 0.00000 0.00000 0.00000 0.00000 3 3S -0.71071 0.00000 0.00000 0.00000 0.00000 4 4S 1.29596 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00240 0.00000 0.16154 6 5PY 0.00000 0.00240 0.00000 0.16154 0.00000 7 5PZ 0.26741 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 -0.01345 0.00000 -0.65174 9 6PY 0.00000 -0.01345 0.00000 -0.65174 0.00000 10 6PZ -1.16810 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.04242 0.00000 1.91332 12 7PY 0.00000 0.04242 0.00000 1.91332 0.00000 13 7PZ 0.90216 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.08900 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.80440 0.00000 -0.52651 16 8D-1 0.00000 0.80440 0.00000 -0.52651 0.00000 17 8D+2 0.00000 -0.52376 0.00000 -0.78689 0.00000 18 8D-2 0.00000 0.00000 -0.52376 0.00000 -0.78689 19 2 H 1S 0.01867 -0.00838 0.00000 0.30057 0.00000 20 2S -0.30763 -0.01445 0.00000 -1.89970 0.00000 21 3PX 0.00000 0.00000 -0.04240 0.00000 -0.02667 22 3PY -0.00734 0.01554 0.00000 0.08340 0.00000 23 3PZ -0.02408 0.04747 0.00000 -0.03837 0.00000 24 3 H 1S 0.01867 0.00419 -0.00725 -0.15028 0.26030 25 2S -0.30763 0.00723 -0.01251 0.94985 -1.64519 26 3PX -0.00636 -0.02509 0.00105 -0.04766 0.05588 27 3PY 0.00367 -0.02792 -0.02509 0.00085 -0.04766 28 3PZ -0.02408 -0.02373 0.04111 0.01919 -0.03323 29 4 H 1S 0.01867 0.00419 0.00725 -0.15028 -0.26030 30 2S -0.30763 0.00723 0.01251 0.94985 1.64519 31 3PX 0.00636 0.02509 0.00105 0.04766 0.05588 32 3PY 0.00367 -0.02792 0.02509 0.00085 0.04766 33 3PZ -0.02408 -0.02373 -0.04111 0.01919 0.03323 21 22 23 24 25 (A1)--V (A1)--V (E)--V (E)--V (A2)--V Eigenvalues -- 0.64063 0.80579 1.11544 1.11544 1.47525 1 1 Si 1S -0.05883 -0.04122 0.00000 0.00000 0.00000 2 2S -0.25924 0.02739 0.00000 0.00000 0.00000 3 3S -1.59806 -0.68968 0.00000 0.00000 0.00000 4 4S 4.33784 1.48249 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.13454 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.13454 0.00000 7 5PZ -0.04767 -0.08942 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 -0.48798 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 -0.48798 0.00000 10 6PZ 0.19817 0.35149 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 -0.02050 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 -0.02050 0.00000 13 7PZ -0.94830 -0.36802 0.00000 0.00000 0.00000 14 8D 0 -0.90838 0.48636 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.50138 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.50138 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.74616 0.00000 18 8D-2 0.00000 0.00000 0.74616 0.00000 0.00000 19 2 H 1S 0.06804 0.76935 0.00000 1.18677 0.00000 20 2S -1.47982 -0.89508 0.00000 -0.59101 0.00000 21 3PX 0.00000 0.00000 0.05004 0.00000 0.57842 22 3PY 0.04624 0.02703 0.00000 0.12342 0.00000 23 3PZ 0.00740 -0.02365 0.00000 -0.01243 0.00000 24 3 H 1S 0.06804 0.76935 1.02777 -0.59338 0.00000 25 2S -1.47982 -0.89508 -0.51183 0.29551 0.00000 26 3PX 0.04005 0.02341 0.10507 -0.03177 -0.28921 27 3PY -0.02312 -0.01352 -0.03177 0.06838 -0.50092 28 3PZ 0.00740 -0.02365 -0.01076 0.00621 0.00000 29 4 H 1S 0.06804 0.76935 -1.02777 -0.59338 0.00000 30 2S -1.47982 -0.89508 0.51183 0.29551 0.00000 31 3PX -0.04005 -0.02341 0.10507 0.03177 -0.28921 32 3PY -0.02312 -0.01352 0.03177 0.06838 0.50092 33 3PZ 0.00740 -0.02365 0.01076 0.00621 0.00000 26 27 28 29 30 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 1.59659 1.59659 1.74243 1.89323 1.89323 1 1 Si 1S 0.00000 0.00000 -0.00591 0.00000 0.00000 2 2S 0.00000 0.00000 -0.00698 0.00000 0.00000 3 3S 0.00000 0.00000 -0.13172 0.00000 0.00000 4 4S 0.00000 0.00000 0.20410 0.00000 0.00000 5 5PX 0.01258 0.00000 0.00000 0.01295 0.00000 6 5PY 0.00000 0.01258 0.00000 0.00000 0.01295 7 5PZ 0.00000 0.00000 0.04947 0.00000 0.00000 8 6PX -0.01954 0.00000 0.00000 -0.01303 0.00000 9 6PY 0.00000 -0.01954 0.00000 0.00000 -0.01303 10 6PZ 0.00000 0.00000 -0.15795 0.00000 0.00000 11 7PX -0.16996 0.00000 0.00000 -0.18954 0.00000 12 7PY 0.00000 -0.16996 0.00000 0.00000 -0.18954 13 7PZ 0.00000 0.00000 -0.22790 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.38646 0.00000 0.00000 15 8D+1 -0.32709 0.00000 0.00000 0.31038 0.00000 16 8D-1 0.00000 -0.32709 0.00000 0.00000 0.31038 17 8D+2 0.00000 -0.15189 0.00000 0.00000 -0.57765 18 8D-2 -0.15189 0.00000 0.00000 -0.57765 0.00000 19 2 H 1S 0.00000 -0.14666 0.05780 0.00000 -0.14105 20 2S 0.00000 0.13479 -0.08507 0.00000 0.13150 21 3PX 0.39870 0.00000 0.00000 0.83379 0.00000 22 3PY 0.00000 0.26361 0.14954 0.00000 -0.08749 23 3PZ 0.00000 0.70915 0.61528 0.00000 -0.43880 24 3 H 1S -0.12701 0.07333 0.05780 -0.12215 0.07052 25 2S 0.11673 -0.06739 -0.08507 0.11388 -0.06575 26 3PX 0.29738 0.05850 0.12951 0.14283 0.39893 27 3PY 0.05850 0.36492 -0.07477 0.39893 0.60347 28 3PZ 0.61414 -0.35457 0.61528 -0.38001 0.21940 29 4 H 1S 0.12701 0.07333 0.05780 0.12215 0.07052 30 2S -0.11673 -0.06739 -0.08507 -0.11388 -0.06575 31 3PX 0.29738 -0.05850 -0.12951 0.14283 -0.39893 32 3PY -0.05850 0.36492 -0.07477 -0.39893 0.60347 33 3PZ -0.61414 -0.35457 0.61528 0.38001 0.21940 31 32 33 (A1)--V (E)--V (E)--V Eigenvalues -- 2.09535 2.25746 2.25746 1 1 Si 1S 0.03890 0.00000 0.00000 2 2S -0.07298 0.00000 0.00000 3 3S 0.68986 0.00000 0.00000 4 4S 1.04367 0.00000 0.00000 5 5PX 0.00000 -0.19151 0.00000 6 5PY 0.00000 0.00000 -0.19151 7 5PZ 0.06704 0.00000 0.00000 8 6PX 0.00000 1.18950 0.00000 9 6PY 0.00000 0.00000 1.18950 10 6PZ -0.43738 0.00000 0.00000 11 7PX 0.00000 0.52080 0.00000 12 7PY 0.00000 0.00000 0.52080 13 7PZ -0.17557 0.00000 0.00000 14 8D 0 -0.35837 0.00000 0.00000 15 8D+1 0.00000 -0.57670 0.00000 16 8D-1 0.00000 0.00000 -0.57670 17 8D+2 0.00000 0.00000 -0.87222 18 8D-2 0.00000 -0.87222 0.00000 19 2 H 1S -0.15243 0.00000 -0.66244 20 2S -0.57522 0.00000 -0.82045 21 3PX 0.00000 -0.02161 0.00000 22 3PY 0.72380 0.00000 1.13331 23 3PZ -0.19915 0.00000 -0.36359 24 3 H 1S -0.15243 -0.57369 0.33122 25 2S -0.57522 -0.71053 0.41022 26 3PX 0.62683 0.84458 -0.50009 27 3PY -0.36190 -0.50009 0.26712 28 3PZ -0.19915 -0.31488 0.18180 29 4 H 1S -0.15243 0.57369 0.33122 30 2S -0.57522 0.71053 0.41022 31 3PX -0.62683 0.84458 0.50009 32 3PY -0.36190 0.50009 0.26712 33 3PZ -0.19915 0.31488 0.18180 Alpha Density Matrix: 1 2 3 4 5 1 1 Si 1S 1.07535 2 2S -0.29110 1.12601 3 3S 0.01866 -0.07547 0.19962 4 4S 0.02838 -0.11955 0.17945 0.25013 5 5PX 0.00000 0.00000 0.00000 0.00000 1.01468 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.00280 0.01300 -0.02138 -0.07612 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03580 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00791 -0.03617 0.05995 0.19122 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02773 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00884 -0.03942 0.07080 0.18960 0.00000 14 8D 0 0.00092 -0.00455 0.00749 0.03292 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00779 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 0.01233 19 2 H 1S 0.00898 -0.03566 0.06509 0.01076 0.00000 20 2S 0.00001 0.00125 0.00615 -0.03475 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00080 22 3PY -0.00091 0.00382 -0.00684 -0.00310 0.00000 23 3PZ 0.00052 -0.00222 0.00376 0.00520 0.00000 24 3 H 1S 0.00898 -0.03566 0.06509 0.01076 -0.04939 25 2S 0.00001 0.00125 0.00615 -0.03475 -0.02987 26 3PX -0.00079 0.00331 -0.00592 -0.00269 0.00131 27 3PY 0.00046 -0.00191 0.00342 0.00155 -0.00122 28 3PZ 0.00052 -0.00222 0.00376 0.00520 -0.00077 29 4 H 1S 0.00898 -0.03566 0.06509 0.01076 0.04939 30 2S 0.00001 0.00125 0.00615 -0.03475 0.02987 31 3PX 0.00079 -0.00331 0.00592 0.00269 0.00131 32 3PY 0.00046 -0.00191 0.00342 0.00155 0.00122 33 3PZ 0.00052 -0.00222 0.00376 0.00520 0.00077 6 7 8 9 10 6 5PY 1.01468 7 5PZ 0.00000 1.02974 8 6PX 0.00000 0.00000 0.11469 9 6PY -0.03580 0.00000 0.00000 0.11469 10 6PZ 0.00000 -0.07870 0.00000 0.00000 0.23479 11 7PX 0.00000 0.00000 0.05115 0.00000 0.00000 12 7PY -0.02773 0.00000 0.00000 0.05115 0.00000 13 7PZ 0.00000 -0.09441 0.00000 0.00000 0.21971 14 8D 0 0.00000 -0.01824 0.00000 0.00000 0.04358 15 8D+1 0.00000 0.00000 -0.01614 0.00000 0.00000 16 8D-1 0.00779 0.00000 0.00000 -0.01614 0.00000 17 8D+2 0.01233 0.00000 0.00000 -0.02570 0.00000 18 8D-2 0.00000 0.00000 -0.02570 0.00000 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0.10487 0.06822 21 3PX 0.00000 0.00000 -0.00037 0.00000 0.00000 22 3PY 0.00088 0.00140 0.00000 -0.01065 -0.00574 23 3PZ -0.00036 -0.00057 0.00000 0.00295 0.00095 24 3 H 1S 0.00864 0.01376 -0.02384 -0.01727 -0.01586 25 2S 0.00530 0.00845 -0.01463 -0.01586 -0.00587 26 3PX -0.00048 -0.00077 0.00096 0.00022 0.00082 27 3PY 0.00004 0.00007 -0.00077 0.00166 0.00062 28 3PZ 0.00018 0.00029 -0.00049 -0.00112 -0.00155 29 4 H 1S 0.00864 0.01376 0.02384 -0.01727 -0.01586 30 2S 0.00530 0.00845 0.01463 -0.01586 -0.00587 31 3PX 0.00048 0.00077 0.00096 -0.00022 -0.00082 32 3PY 0.00004 0.00007 0.00077 0.00166 0.00062 33 3PZ 0.00018 0.00029 0.00049 -0.00112 -0.00155 21 22 23 24 25 21 3PX 0.00002 22 3PY 0.00000 0.00069 23 3PZ 0.00000 -0.00020 0.00016 24 3 H 1S 0.00155 -0.00064 -0.00112 0.17946 25 2S 0.00095 0.00040 -0.00155 0.10487 0.06822 26 3PX -0.00006 0.00011 0.00002 -0.00922 -0.00497 27 3PY 0.00005 -0.00016 0.00003 0.00533 0.00287 28 3PZ 0.00003 0.00000 0.00008 0.00295 0.00095 29 4 H 1S -0.00155 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0.02851 0.00807 0.10607 -0.06124 -0.01601 25 2S 0.01725 0.00251 0.06510 -0.03759 -0.00562 26 3PX -0.00122 -0.00041 -0.00427 0.00343 0.00126 27 3PY -0.00010 0.00024 0.00343 -0.00031 -0.00073 28 3PZ 0.00044 0.00008 0.00220 -0.00127 -0.00040 29 4 H 1S 0.02851 0.00807 -0.10607 -0.06124 -0.01601 30 2S 0.01725 0.00251 -0.06510 -0.03759 -0.00562 31 3PX 0.00122 0.00041 -0.00427 -0.00343 -0.00126 32 3PY -0.00010 0.00024 -0.00343 -0.00031 -0.00073 33 3PZ 0.00044 0.00008 -0.00220 -0.00127 -0.00040 11 12 13 14 15 11 7PX 0.02295 12 7PY 0.00000 0.02295 13 7PZ 0.00000 0.00000 0.00166 14 8D 0 0.00000 0.00000 0.00094 0.00053 15 8D+1 -0.00723 0.00000 0.00000 0.00000 0.00228 16 8D-1 0.00000 -0.00723 0.00000 0.00000 0.00000 17 8D+2 0.00000 -0.01151 0.00000 0.00000 0.00000 18 8D-2 -0.01151 0.00000 0.00000 0.00000 0.00363 19 2 H 1S 0.00000 0.05485 -0.00822 -0.00468 0.00000 20 2S 0.00000 0.03366 -0.00287 -0.00164 0.00000 21 3PX 0.00075 0.00000 0.00000 0.00000 -0.00024 22 3PY 0.00000 -0.00279 0.00075 0.00043 0.00000 23 3PZ 0.00000 0.00113 -0.00020 -0.00012 0.00000 24 3 H 1S 0.04750 -0.02742 -0.00822 -0.00468 -0.01497 25 2S 0.02915 -0.01683 -0.00287 -0.00164 -0.00919 26 3PX -0.00190 0.00153 0.00065 0.00037 0.00060 27 3PY 0.00153 -0.00014 -0.00037 -0.00021 -0.00048 28 3PZ 0.00098 -0.00057 -0.00020 -0.00012 -0.00031 29 4 H 1S -0.04750 -0.02742 -0.00822 -0.00468 0.01497 30 2S -0.02915 -0.01683 -0.00287 -0.00164 0.00919 31 3PX -0.00190 -0.00153 -0.00065 -0.00037 0.00060 32 3PY -0.00153 -0.00014 -0.00037 -0.00021 0.00048 33 3PZ -0.00098 -0.00057 -0.00020 -0.00012 0.00031 16 17 18 19 20 16 8D-1 0.00228 17 8D+2 0.00363 0.00578 18 8D-2 0.00000 0.00000 0.00578 19 2 H 1S -0.01729 -0.02753 0.00000 0.17221 20 2S -0.01061 -0.01689 0.00000 0.09488 0.05445 21 3PX 0.00000 0.00000 -0.00037 0.00000 0.00000 22 3PY 0.00088 0.00140 0.00000 -0.01040 -0.00540 23 3PZ -0.00036 -0.00057 0.00000 0.00373 0.00202 24 3 H 1S 0.00864 0.01376 -0.02384 -0.02452 -0.02586 25 2S 0.00530 0.00845 -0.01463 -0.02586 -0.01964 26 3PX -0.00048 -0.00077 0.00096 0.00043 0.00112 27 3PY 0.00004 0.00007 -0.00077 0.00153 0.00045 28 3PZ 0.00018 0.00029 -0.00049 -0.00034 -0.00048 29 4 H 1S 0.00864 0.01376 0.02384 -0.02452 -0.02586 30 2S 0.00530 0.00845 0.01463 -0.02586 -0.01964 31 3PX 0.00048 0.00077 0.00096 -0.00043 -0.00112 32 3PY 0.00004 0.00007 0.00077 0.00153 0.00045 33 3PZ 0.00018 0.00029 0.00049 -0.00034 -0.00048 21 22 23 24 25 21 3PX 0.00002 22 3PY 0.00000 0.00068 23 3PZ 0.00000 -0.00023 0.00008 24 3 H 1S 0.00155 -0.00039 -0.00034 0.17221 25 2S 0.00095 0.00074 -0.00048 0.09488 0.05445 26 3PX -0.00006 0.00011 0.00000 -0.00901 -0.00468 27 3PY 0.00005 -0.00015 0.00004 0.00520 0.00270 28 3PZ 0.00003 -0.00002 0.00000 0.00373 0.00202 29 4 H 1S -0.00155 -0.00039 -0.00034 -0.02452 -0.02586 30 2S -0.00095 0.00074 -0.00048 -0.02586 -0.01964 31 3PX -0.00006 -0.00011 0.00000 0.00111 -0.00017 32 3PY -0.00005 -0.00015 0.00004 -0.00114 -0.00119 33 3PZ -0.00003 -0.00002 0.00000 -0.00034 -0.00048 26 27 28 29 30 26 3PX 0.00052 27 3PY -0.00028 0.00019 28 3PZ -0.00020 0.00012 0.00008 29 4 H 1S -0.00111 -0.00114 -0.00034 0.17221 30 2S 0.00017 -0.00119 -0.00048 0.09488 0.05445 31 3PX -0.00020 0.00003 0.00004 0.00901 0.00468 32 3PY -0.00003 -0.00002 -0.00002 0.00520 0.00270 33 3PZ -0.00004 -0.00002 0.00000 0.00373 0.00202 31 32 33 31 3PX 0.00052 32 3PY 0.00028 0.00019 33 3PZ 0.00020 0.00012 0.00008 Full Mulliken population analysis: 1 2 3 4 5 1 1 Si 1S 2.15005 2 2S -0.15103 2.23978 3 3S -0.00094 -0.02402 0.36238 4 4S 0.00163 -0.05055 0.23424 0.30704 5 5PX 0.00000 0.00000 0.00000 0.00000 2.02936 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 -0.02102 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 -0.00447 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 H 1S 0.00006 -0.00265 0.03835 0.01914 0.00000 20 2S 0.00005 -0.00136 0.01727 -0.01168 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 22 3PY 0.00001 -0.00035 0.00334 0.00101 0.00000 23 3PZ 0.00000 -0.00005 0.00044 0.00028 0.00000 24 3 H 1S 0.00006 -0.00265 0.03835 0.01914 -0.00302 25 2S 0.00005 -0.00136 0.01727 -0.01168 -0.00229 26 3PX 0.00000 -0.00026 0.00251 0.00076 -0.00011 27 3PY 0.00000 -0.00009 0.00084 0.00025 -0.00007 28 3PZ 0.00000 -0.00005 0.00044 0.00028 -0.00003 29 4 H 1S 0.00006 -0.00265 0.03835 0.01914 -0.00302 30 2S 0.00005 -0.00136 0.01727 -0.01168 -0.00229 31 3PX 0.00000 -0.00026 0.00251 0.00076 -0.00011 32 3PY 0.00000 -0.00009 0.00084 0.00025 -0.00007 33 3PZ 0.00000 -0.00005 0.00044 0.00028 -0.00003 6 7 8 9 10 6 5PY 2.02936 7 5PZ 0.00000 2.02041 8 6PX 0.00000 0.00000 0.22938 9 6PY -0.02102 0.00000 0.00000 0.22938 10 6PZ 0.00000 -0.01849 0.00000 0.00000 0.24139 11 7PX 0.00000 0.00000 0.06497 0.00000 0.00000 12 7PY -0.00447 0.00000 0.00000 0.06497 0.00000 13 7PZ 0.00000 -0.00800 0.00000 0.00000 0.14153 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 H 1S -0.00403 -0.00038 0.00000 0.09234 0.00885 20 2S -0.00305 -0.00040 0.00000 0.05499 0.00794 21 3PX 0.00000 0.00000 0.00049 0.00000 0.00000 22 3PY -0.00023 -0.00003 0.00000 0.00373 0.00062 23 3PZ -0.00004 0.00000 0.00000 0.00073 0.00036 24 3 H 1S -0.00101 -0.00038 0.06925 0.02308 0.00885 25 2S -0.00076 -0.00040 0.04124 0.01375 0.00794 26 3PX -0.00007 -0.00002 0.00160 0.00132 0.00046 27 3PY 0.00000 -0.00001 0.00132 -0.00002 0.00015 28 3PZ -0.00001 0.00000 0.00055 0.00018 0.00036 29 4 H 1S -0.00101 -0.00038 0.06925 0.02308 0.00885 30 2S -0.00076 -0.00040 0.04124 0.01375 0.00794 31 3PX -0.00007 -0.00002 0.00160 0.00132 0.00046 32 3PY 0.00000 -0.00001 0.00132 -0.00002 0.00015 33 3PZ -0.00001 0.00000 0.00055 0.00018 0.00036 11 12 13 14 15 11 7PX 0.04590 12 7PY 0.00000 0.04590 13 7PZ 0.00000 0.00000 0.20885 14 8D 0 0.00000 0.00000 0.00000 0.00871 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00456 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 H 1S 0.00000 0.04770 0.00773 0.00280 0.00000 20 2S 0.00000 0.04061 0.01148 0.00104 0.00000 21 3PX 0.00024 0.00000 0.00000 0.00000 0.00005 22 3PY 0.00000 0.00011 0.00017 0.00003 0.00000 23 3PZ 0.00000 0.00013 0.00054 -0.00010 0.00000 24 3 H 1S 0.03577 0.01192 0.00773 0.00280 0.00611 25 2S 0.03046 0.01015 0.01148 0.00104 0.00173 26 3PX -0.00010 0.00024 0.00012 0.00002 0.00014 27 3PY 0.00024 -0.00003 0.00004 0.00001 0.00012 28 3PZ 0.00010 0.00003 0.00054 -0.00010 -0.00012 29 4 H 1S 0.03577 0.01192 0.00773 0.00280 0.00611 30 2S 0.03046 0.01015 0.01148 0.00104 0.00173 31 3PX -0.00010 0.00024 0.00012 0.00002 0.00014 32 3PY 0.00024 -0.00003 0.00004 0.00001 0.00012 33 3PZ 0.00010 0.00003 0.00054 -0.00010 -0.00012 16 17 18 19 20 16 8D-1 0.00456 17 8D+2 0.00000 0.01155 18 8D-2 0.00000 0.00000 0.01155 19 2 H 1S 0.00815 0.02009 0.00000 0.35167 20 2S 0.00231 0.00570 0.00000 0.13680 0.12267 21 3PX 0.00000 0.00000 -0.00024 0.00000 0.00000 22 3PY 0.00033 0.00038 0.00000 0.00000 0.00000 23 3PZ -0.00016 0.00017 0.00000 0.00000 0.00000 24 3 H 1S 0.00204 0.00502 0.01507 -0.00024 -0.00354 25 2S 0.00058 0.00143 0.00428 -0.00354 -0.00692 26 3PX 0.00012 -0.00012 0.00034 0.00000 -0.00007 27 3PY 0.00000 0.00004 -0.00012 0.00002 0.00007 28 3PZ -0.00004 0.00004 0.00012 0.00000 0.00000 29 4 H 1S 0.00204 0.00502 0.01507 -0.00024 -0.00354 30 2S 0.00058 0.00143 0.00428 -0.00354 -0.00692 31 3PX 0.00012 -0.00012 0.00034 0.00000 -0.00007 32 3PY 0.00000 0.00004 -0.00012 0.00002 0.00007 33 3PZ -0.00004 0.00004 0.00012 0.00000 0.00000 21 22 23 24 25 21 3PX 0.00005 22 3PY 0.00000 0.00137 23 3PZ 0.00000 0.00000 0.00025 24 3 H 1S 0.00001 0.00001 0.00000 0.35167 25 2S 0.00007 -0.00007 0.00000 0.13680 0.12267 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4 H 1S 0.00001 0.00001 0.00000 -0.00024 -0.00354 30 2S 0.00007 -0.00007 0.00000 -0.00354 -0.00692 31 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.00104 27 3PY 0.00000 0.00038 28 3PZ 0.00000 0.00000 0.00025 29 4 H 1S 0.00002 0.00000 0.00000 0.35167 30 2S 0.00000 0.00000 0.00000 0.13680 0.12267 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 31 3PX 0.00104 32 3PY 0.00000 0.00038 33 3PZ 0.00000 0.00000 0.00025 Gross orbital populations: Total Alpha Beta Spin 1 1 Si 1S 2.00006 1.00003 1.00003 0.00000 2 2S 2.00093 1.00080 1.00014 0.00066 3 3S 0.74986 0.40417 0.34569 0.05847 4 4S 0.51864 0.31706 0.20158 0.11548 5 5PX 1.99282 0.99641 0.99641 0.00000 6 5PY 1.99282 0.99641 0.99641 0.00000 7 5PZ 1.99148 0.99700 0.99448 0.00251 8 6PX 0.50173 0.25086 0.25086 0.00000 9 6PY 0.50173 0.25086 0.25086 0.00000 10 6PZ 0.41772 0.39617 0.02155 0.37462 11 7PX 0.23959 0.11980 0.11980 0.00000 12 7PY 0.23959 0.11980 0.11980 0.00000 13 7PZ 0.40211 0.39366 0.00845 0.38521 14 8D 0 0.02002 0.01667 0.00335 0.01332 15 8D+1 0.02058 0.01029 0.01029 0.00000 16 8D-1 0.02058 0.01029 0.01029 0.00000 17 8D+2 0.05070 0.02535 0.02535 0.00000 18 8D-2 0.05070 0.02535 0.02535 0.00000 19 2 H 1S 0.71907 0.36512 0.35395 0.01117 20 2S 0.36344 0.18378 0.17966 0.00412 21 3PX 0.00073 0.00037 0.00037 0.00000 22 3PY 0.01034 0.00518 0.00515 0.00003 23 3PZ 0.00253 0.00189 0.00064 0.00126 24 3 H 1S 0.71907 0.36512 0.35395 0.01117 25 2S 0.36344 0.18378 0.17966 0.00412 26 3PX 0.00793 0.00398 0.00395 0.00002 27 3PY 0.00313 0.00157 0.00156 0.00001 28 3PZ 0.00253 0.00189 0.00064 0.00126 29 4 H 1S 0.71907 0.36512 0.35395 0.01117 30 2S 0.36344 0.18378 0.17966 0.00412 31 3PX 0.00793 0.00398 0.00395 0.00002 32 3PY 0.00313 0.00157 0.00156 0.00001 33 3PZ 0.00253 0.00189 0.00064 0.00126 Condensed to atoms (all electrons): 1 2 3 4 1 Si 12.586783 0.374962 0.374962 0.374962 2 H 0.374962 0.749595 -0.014223 -0.014223 3 H 0.374962 -0.014223 0.749595 -0.014223 4 H 0.374962 -0.014223 -0.014223 0.749595 Atomic-Atomic Spin Densities. 1 2 3 4 1 Si 1.038034 -0.029257 -0.029257 -0.029257 2 H -0.029257 0.034799 0.005518 0.005518 3 H -0.029257 0.005518 0.034799 0.005518 4 H -0.029257 0.005518 0.005518 0.034799 Mulliken charges and spin densities: 1 2 1 Si 0.288331 0.950263 2 H -0.096110 0.016579 3 H -0.096110 0.016579 4 H -0.096110 0.016579 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Si 0.000000 1.000000 Electronic spatial extent (au): = 59.5171 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1726 Tot= 0.1726 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.2640 YY= -16.2640 ZZ= -16.2855 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0072 YY= 0.0072 ZZ= -0.0143 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.0301 ZZZ= -1.0448 XYY= 0.0000 XXY= 1.0301 XXZ= 0.5661 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5661 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.8456 YYYY= -43.8456 ZZZZ= -31.7689 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.1299 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.6152 XXZZ= -12.5848 YYZZ= -12.5848 XXYZ= 0.1299 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.561722606086D+01 E-N=-7.240870581682D+02 KE= 2.906118241647D+02 Symmetry A' KE= 2.645660863913D+02 Symmetry A" KE= 2.604573777341D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -68.791153 92.240538 2 (A1)--O -6.141826 13.248319 3 (E)--O -4.253996 12.199004 4 (E)--O -4.244587 12.199004 5 (A1)--O -4.244587 12.198665 6 (A1)--O -0.730553 1.057446 7 (E)--O -0.494152 0.823865 8 (E)--O -0.494152 0.823865 9 (A1)--O -0.334252 1.030412 10 (E)--V 0.160983 0.484818 11 (E)--V 0.160983 0.484818 12 (A1)--V 0.187112 0.854994 13 (A1)--V 0.378032 0.977856 14 (E)--V 0.410251 1.294925 15 (E)--V 0.410251 1.294925 16 (A1)--V 0.444632 1.682059 17 (E)--V 0.497604 0.954102 18 (E)--V 0.497604 0.954102 19 (E)--V 0.604136 1.328664 20 (E)--V 0.604136 1.328664 21 (A1)--V 0.640633 1.223395 22 (A1)--V 0.805785 1.927969 23 (E)--V 1.115439 2.084165 24 (E)--V 1.115439 2.084165 25 (A2)--V 1.475246 1.836028 26 (E)--V 1.596585 1.961085 27 (E)--V 1.596585 1.961085 28 (A1)--V 1.742425 2.126992 29 (E)--V 1.893235 2.256550 30 (E)--V 1.893235 2.256550 31 (A1)--V 2.095352 2.865335 32 (E)--V 2.257457 3.170199 33 (E)--V 2.257457 3.170199 Total kinetic energy from orbitals= 2.916422364223D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Si(29) 0.52426 -465.92415 -166.25332 -155.41557 2 H(1) 0.00661 29.52923 10.53676 9.84989 3 H(1) 0.00661 29.52923 10.53676 9.84989 4 H(1) 0.00661 29.52923 10.53676 9.84989 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.680564 -0.680564 1.361128 2 Atom -0.016691 0.010010 0.006681 3 Atom 0.003335 -0.010016 0.006681 4 Atom 0.003335 -0.010016 0.006681 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.011066 3 Atom -0.011562 -0.009584 0.005533 4 Atom 0.011562 0.009584 0.005533 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.6806 72.197 25.762 24.082 0.9035 -0.4286 0.0000 1 Si(29) Bbb -0.6806 72.197 25.762 24.082 0.4286 0.9035 0.0000 Bcc 1.3611 -144.394 -51.523 -48.165 0.0000 0.0000 1.0000 Baa -0.0167 -8.906 -3.178 -2.971 1.0000 0.0000 0.0000 2 H(1) Bbb -0.0028 -1.518 -0.542 -0.506 0.0000 0.6524 0.7579 Bcc 0.0195 10.424 3.719 3.477 0.0000 0.7579 -0.6524 Baa -0.0167 -8.906 -3.178 -2.971 0.5000 0.8660 0.0000 3 H(1) Bbb -0.0028 -1.518 -0.542 -0.506 0.5650 -0.3262 0.7579 Bcc 0.0195 10.424 3.719 3.477 0.6563 -0.3789 -0.6524 Baa -0.0167 -8.906 -3.178 -2.971 -0.5000 0.8660 0.0000 4 H(1) Bbb -0.0028 -1.518 -0.542 -0.506 -0.5650 -0.3262 0.7579 Bcc 0.0195 10.424 3.719 3.477 0.6563 0.3789 0.6524 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Mar 26 00:11:44 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H3Si1(2)\LOOS\26-Mar-201 9\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\Si\X,1,1.\H,1,1.48 480778,2,107.89090342\H,1,1.48480778,2,107.89090342,3,120.,0\H,1,1.484 80778,2,107.89090342,3,-120.,0\\Version=ES64L-G09RevD.01\State=2-A1\HF =-290.6236218\MP2=-290.7192309\MP3=-290.7404236\PUHF=-290.6236218\PMP2 -0=-290.7192309\MP4SDQ=-290.7448591\CCSD=-290.7460557\CCSD(T)=-290.748 2448\RMSD=9.703e-10\PG=C03V [C3(Si1),3SGV(H1)]\\@ IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 0 hours 0 minutes 9.2 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 26 00:11:44 2019.