Entering Gaussian System, Link 0=g09 Input=O.inp Output=O.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42961/Gau-10251.inp" -scrdir="/mnt/beegfs/tmpdir/42961/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10252. 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 3-Apr-2019 ****************************************** ----------------------------------------- #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Apr 3 23:40:43 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 O NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 IAtWgt= 16 AtmWgt= 15.9949146 NucSpn= 0 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 0.0000000 AtZNuc= 8.0000000 Leave Link 101 at Wed Apr 3 23:40:44 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 8 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry O(3) Framework group OH[O(O)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Leave Link 202 at Wed Apr 3 23:40:44 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 30 were deleted. AO basis set (Overlap normalization): Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.1752000000D+01 0.1000000000D+01 Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.2384000000D+00 0.1000000000D+01 Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.7376000000D-01 0.1000000000D+01 Atom O1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 Atom O1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 0.7156000000D+00 0.1000000000D+01 Atom O1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 0.2140000000D+00 0.1000000000D+01 Atom O1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 0.5974000000D-01 0.1000000000D+01 Atom O1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 0.2314000000D+01 0.1000000000D+01 Atom O1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 0.6450000000D+00 0.1000000000D+01 Atom O1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 0.2140000000D+00 0.1000000000D+01 Atom O1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 0.1428000000D+01 0.1000000000D+01 Atom O1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 0.5000000000D+00 0.1000000000D+01 There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 10 symmetry adapted cartesian basis functions of B3U symmetry. There are 11 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 46 basis functions, 72 primitive gaussians, 55 cartesian basis functions 5 alpha electrons 3 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Apr 3 23:40:44 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 46 RedAO= T EigKep= 9.57D-02 NBF= 11 3 3 3 2 8 8 8 NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 3 3 3 2 8 8 8 Leave Link 302 at Wed Apr 3 23:40:44 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 3 23:40:44 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 5.97D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 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= -74.6209472611266 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (EG) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A1G) (A2U) (?A) (?A) (?A) (?A) (?A) (?A) (EG) (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (?A) (A2U) (?A) (?A) (?A) (?A) (?A) (T2G) (T2G) (T2G) (EG) (EG) (A1G) Leave Link 401 at Wed Apr 3 23:40:44 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=2573764. IVT= 29033 IEndB= 29033 NGot= 33554432 MDV= 33365414 LenX= 33365414 LenY= 33361948 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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. E= -74.7880450257299 DIIS: error= 7.44D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -74.7880450257299 IErMin= 1 ErrMin= 7.44D-02 ErrMax= 7.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-02 BMatP= 8.16D-02 IDIUse=3 WtCom= 2.56D-01 WtEn= 7.44D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.368 Goal= None Shift= 0.000 GapD= 0.368 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.96D-03 MaxDP=5.55D-02 OVMax= 1.17D-01 Cycle 2 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -74.7941054423651 Delta-E= -0.006060416635 Rises=F Damp=T DIIS: error= 3.63D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -74.7941054423651 IErMin= 2 ErrMin= 3.63D-02 ErrMax= 3.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-02 BMatP= 8.16D-02 IDIUse=3 WtCom= 6.37D-01 WtEn= 3.63D-01 Coeff-Com: -0.487D+00 0.149D+01 Coeff-En: 0.238D+00 0.762D+00 Coeff: -0.224D+00 0.122D+01 Gap= 0.322 Goal= None Shift= 0.000 RMSDP=2.92D-03 MaxDP=6.08D-02 DE=-6.06D-03 OVMax= 1.55D-01 Cycle 3 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -74.7910314935094 Delta-E= 0.003073948856 Rises=F Damp=F DIIS: error= 3.30D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -74.7941054423651 IErMin= 3 ErrMin= 3.30D-02 ErrMax= 3.30D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-02 BMatP= 2.03D-02 IDIUse=3 WtCom= 6.70D-01 WtEn= 3.30D-01 Coeff-Com: -0.443D+00 0.848D+00 0.595D+00 Coeff-En: 0.000D+00 0.566D+00 0.434D+00 Coeff: -0.297D+00 0.755D+00 0.542D+00 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.18D-03 MaxDP=4.64D-02 DE= 3.07D-03 OVMax= 8.36D-02 Cycle 4 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -74.8056136157648 Delta-E= -0.014582122255 Rises=F Damp=F DIIS: error= 7.48D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -74.8056136157648 IErMin= 4 ErrMin= 7.48D-03 ErrMax= 7.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-04 BMatP= 1.14D-02 IDIUse=3 WtCom= 9.25D-01 WtEn= 7.48D-02 Coeff-Com: -0.246D+00 0.460D+00 0.223D+00 0.563D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.227D+00 0.425D+00 0.206D+00 0.595D+00 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=2.12D-04 MaxDP=3.80D-03 DE=-1.46D-02 OVMax= 8.52D-03 Cycle 5 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -74.8061148433708 Delta-E= -0.000501227606 Rises=F Damp=F DIIS: error= 5.53D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -74.8061148433708 IErMin= 5 ErrMin= 5.53D-03 ErrMax= 5.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-04 BMatP= 6.08D-04 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.53D-02 Coeff-Com: -0.135D+00 0.259D+00 0.105D+00-0.591D+00 0.136D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.127D+00 0.245D+00 0.989D-01-0.558D+00 0.134D+01 Gap= 0.339 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=2.76D-03 DE=-5.01D-04 OVMax= 6.14D-03 Cycle 6 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -74.8063499606500 Delta-E= -0.000235117279 Rises=F Damp=F DIIS: error= 3.32D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -74.8063499606500 IErMin= 6 ErrMin= 3.32D-03 ErrMax= 3.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-04 BMatP= 2.65D-04 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.32D-02 Coeff-Com: 0.400D-01-0.660D-01-0.840D-01-0.265D+00-0.698D+00 0.207D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.386D-01-0.638D-01-0.812D-01-0.256D+00-0.675D+00 0.204D+01 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=3.47D-04 MaxDP=7.21D-03 DE=-2.35D-04 OVMax= 1.49D-02 Cycle 7 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -74.8064888761105 Delta-E= -0.000138915461 Rises=F Damp=F DIIS: error= 1.05D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -74.8064888761105 IErMin= 7 ErrMin= 1.05D-03 ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 1.00D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.05D-02 Coeff-Com: 0.584D-02-0.107D-01-0.143D-02 0.283D-01-0.265D+00 0.536D+00 Coeff-Com: 0.708D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.126D+00 Coeff-En: 0.874D+00 Coeff: 0.578D-02-0.106D-01-0.141D-02 0.280D-01-0.262D+00 0.531D+00 Coeff: 0.709D+00 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=8.73D-05 MaxDP=1.90D-03 DE=-1.39D-04 OVMax= 3.50D-03 Cycle 8 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -74.8065081584243 Delta-E= -0.000019282314 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -74.8065081584243 IErMin= 8 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 1.24D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: 0.737D-03-0.165D-02-0.530D-03 0.799D-02 0.421D-01-0.995D-01 Coeff-Com: -0.169D+00 0.122D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.736D-03-0.165D-02-0.529D-03 0.798D-02 0.420D-01-0.993D-01 Coeff: -0.169D+00 0.122D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=8.39D-06 MaxDP=1.72D-04 DE=-1.93D-05 OVMax= 3.61D-04 Cycle 9 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -74.8065083959416 Delta-E= -0.000000237517 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -74.8065083959416 IErMin= 9 ErrMin= 2.04D-05 ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-09 BMatP= 1.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-04-0.967D-05-0.613D-04-0.306D-03-0.731D-02 0.159D-01 Coeff-Com: 0.125D-01-0.219D+00 0.120D+01 Coeff: 0.221D-04-0.967D-05-0.613D-04-0.306D-03-0.731D-02 0.159D-01 Coeff: 0.125D-01-0.219D+00 0.120D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=3.51D-05 DE=-2.38D-07 OVMax= 6.99D-05 Cycle 10 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -74.8065084024405 Delta-E= -0.000000006499 Rises=F Damp=F DIIS: error= 3.26D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -74.8065084024405 IErMin=10 ErrMin= 3.26D-07 ErrMax= 3.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 4.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-05-0.962D-05-0.597D-05 0.805D-06 0.105D-02-0.218D-02 Coeff-Com: -0.242D-02 0.345D-01-0.188D+00 0.116D+01 Coeff: 0.317D-05-0.962D-05-0.597D-05 0.805D-06 0.105D-02-0.218D-02 Coeff: -0.242D-02 0.345D-01-0.188D+00 0.116D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=4.42D-07 DE=-6.50D-09 OVMax= 7.97D-07 Cycle 11 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -74.8065084024423 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -74.8065084024423 IErMin=11 ErrMin= 1.30D-07 ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-13 BMatP= 1.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.588D-06-0.805D-06-0.651D-06 0.452D-06-0.891D-04 0.205D-03 Coeff-Com: 0.131D-03-0.256D-02 0.141D-01-0.129D+00 0.112D+01 Coeff: 0.588D-06-0.805D-06-0.651D-06 0.452D-06-0.891D-04 0.205D-03 Coeff: 0.131D-03-0.256D-02 0.141D-01-0.129D+00 0.112D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=9.83D-09 MaxDP=2.08D-07 DE=-1.79D-12 OVMax= 4.14D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(ROHF) = -74.8065084024 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0003 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 7.478387436549D+01 PE=-1.780190364990D+02 EE= 2.842865373104D+01 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Wed Apr 3 23:40:45 2019, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. GenMOA: NOpAll= 48 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= 5.97D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 9.86D-05 Largest core mixing into a valence orbital is 1.26D-05 Largest valence mixing into a core orbital is 1.41D-04 Largest core mixing into a valence orbital is 5.53D-05 Range of M.O.s used for correlation: 2 46 NBasis= 46 NAE= 5 NBE= 3 NFC= 1 NFV= 0 NROrb= 45 NOA= 4 NOB= 2 NVA= 41 NVB= 43 Singles contribution to E2= -0.4360195560D-02 Leave Link 801 at Wed Apr 3 23:40:46 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 33295609 LASXX= 21445 LTotXX= 21445 LenRXX= 21445 LTotAB= 23654 MaxLAS= 277200 LenRXY= 277200 NonZer= 303660 LenScr= 786432 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1085077 MaxDsk= -1 SrtSym= F 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= 2 MOrb= 2 LenV= 33295609 LASXX= 11107 LTotXX= 11107 LenRXX= 138600 LTotAB= 10107 MaxLAS= 138600 LenRXY= 10107 NonZer= 151830 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 869603 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 2. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6306065116D-02 E2= -0.3196183758D-01 alpha-beta T2 = 0.2257154299D-01 E2= -0.1120554300D+00 beta-beta T2 = 0.1009689780D-02 E2= -0.4490845805D-02 ANorm= 0.1015678757D+01 E2 = -0.1528683090D+00 EUMP2 = -0.74959376711432D+02 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.74806508402D+02 E(PMP2)= -0.74959376711D+02 Leave Link 804 at Wed Apr 3 23:40:47 2019, MaxMem= 33554432 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2533663. 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= 1081 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= 24 NAB= 8 NAA= 6 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. MP4(R+Q)= 0.16927958D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.3070595D-02 conv= 1.00D-05. RLE energy= -0.1506447835 E3= -0.14695455D-01 EROMP3= -0.74974072166D+02 E4(SDQ)= -0.10196639D-02 ROMP4(SDQ)= -0.74975091830D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.15061013 E(Corr)= -74.957118534 NORM(A)= 0.10150737D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 8.6571482D-02 conv= 1.00D-05. RLE energy= -0.1530784074 DE(Corr)= -0.16505714 E(CORR)= -74.971565541 Delta=-1.44D-02 NORM(A)= 0.10156647D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 7.6159741D-02 conv= 1.00D-05. RLE energy= -0.1578063052 DE(Corr)= -0.16550850 E(CORR)= -74.972016905 Delta=-4.51D-04 NORM(A)= 0.10170501D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 5.3980286D-02 conv= 1.00D-05. RLE energy= -0.1817587225 DE(Corr)= -0.16648945 E(CORR)= -74.972997848 Delta=-9.81D-04 NORM(A)= 0.10266635D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 6.1919487D-02 conv= 1.00D-05. RLE energy= -0.1687257227 DE(Corr)= -0.17144245 E(CORR)= -74.977950855 Delta=-4.95D-03 NORM(A)= 0.10209876D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.6361711D-03 conv= 1.00D-05. RLE energy= -0.1688411547 DE(Corr)= -0.16880146 E(CORR)= -74.975309860 Delta= 2.64D-03 NORM(A)= 0.10210653D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 4.6272058D-04 conv= 1.00D-05. RLE energy= -0.1688423029 DE(Corr)= -0.16883710 E(CORR)= -74.975345503 Delta=-3.56D-05 NORM(A)= 0.10210656D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.5532955D-04 conv= 1.00D-05. RLE energy= -0.1688353059 DE(Corr)= -0.16883819 E(CORR)= -74.975346587 Delta=-1.08D-06 NORM(A)= 0.10210596D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 4.2378273D-05 conv= 1.00D-05. RLE energy= -0.1688359567 DE(Corr)= -0.16883576 E(CORR)= -74.975344167 Delta= 2.42D-06 NORM(A)= 0.10210598D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.5183476D-05 conv= 1.00D-05. RLE energy= -0.1688360177 DE(Corr)= -0.16883593 E(CORR)= -74.975344330 Delta=-1.62D-07 NORM(A)= 0.10210601D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 3.1186967D-06 conv= 1.00D-05. RLE energy= -0.1688360471 DE(Corr)= -0.16883602 E(CORR)= -74.975344423 Delta=-9.35D-08 NORM(A)= 0.10210601D+01 CI/CC converged in 11 iterations to DelEn=-9.35D-08 Conv= 1.00D-07 ErrA1= 3.12D-06 Conv= 1.00D-05 Largest amplitude= 3.87D-02 Time for triples= 48.47 seconds. T4(CCSD)= -0.35542204D-02 T5(CCSD)= 0.48564069D-04 CCSD(T)= -0.74978850079D+02 Discarding MO integrals. Leave Link 913 at Wed Apr 3 23:43:19 2019, MaxMem= 33554432 cpu: 52.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (?A) (?A) (?A) Virtual (?A) (?A) (?B) (?A) (T2G) (?B) (T2G) (T2G) (?B) (?A) (?A) (?A) (?B) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (EG) (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (?C) (?C) (?C) (A2U) (?C) (?C) (?C) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -20.70912 -1.40580 -0.70280 -0.70280 -0.60669 Alpha virt. eigenvalues -- 0.15340 0.15340 0.15519 0.16294 0.62221 Alpha virt. eigenvalues -- 0.62221 0.63816 0.63816 0.64284 0.86855 Alpha virt. eigenvalues -- 0.86855 0.91290 1.26381 1.99503 1.99503 Alpha virt. eigenvalues -- 2.01728 2.01728 2.03049 2.03049 2.03483 Alpha virt. eigenvalues -- 2.04261 2.04261 2.08914 2.08914 2.10286 Alpha virt. eigenvalues -- 4.06344 4.06344 4.13862 6.33514 6.33514 Alpha virt. eigenvalues -- 6.38091 6.38091 6.40814 6.40814 6.41710 Alpha virt. eigenvalues -- 6.83478 6.83478 6.90135 6.90135 6.92276 Alpha virt. eigenvalues -- 8.26711 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O O O O Eigenvalues -- -20.70912 -1.40580 -0.70280 -0.70280 -0.60669 1 1 O 1S 0.97731 -0.22167 0.00000 0.00000 0.00000 2 2S -0.00862 0.56499 0.00000 0.00000 0.00000 3 3S 0.04280 0.16108 0.00000 0.00000 0.00000 4 4S 0.00325 0.37157 0.00000 0.00000 0.00000 5 5S -0.00082 0.00624 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.39453 7 6PY 0.00000 0.00000 0.00000 0.39453 0.00000 8 6PZ 0.00000 0.00000 0.37824 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.50779 10 7PY 0.00000 0.00000 0.00000 0.50779 0.00000 11 7PZ 0.00000 0.00000 0.47922 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.30277 13 8PY 0.00000 0.00000 0.00000 0.30277 0.00000 14 8PZ 0.00000 0.00000 0.34584 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00866 16 9PY 0.00000 0.00000 0.00000 0.00866 0.00000 17 9PZ 0.00000 0.00000 0.03030 0.00000 0.00000 18 10D 0 0.00017 0.00069 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00020 0.00112 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 -0.00002 0.00359 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 -0.00313 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00577 35 13F-1 0.00000 0.00000 0.00000 -0.00577 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 -0.00318 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00467 42 14F-1 0.00000 0.00000 0.00000 -0.00467 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 V V V V (T2G)--V Eigenvalues -- 0.15340 0.15340 0.15519 0.16294 0.62221 1 1 O 1S 0.00000 0.00000 0.07430 0.00000 0.00000 2 2S 0.00000 0.00000 -0.04812 0.00000 0.00000 3 3S 0.00000 0.00000 -0.04914 0.00000 0.00000 4 4S 0.00000 0.00000 -0.90868 0.00000 0.00000 5 5S 0.00000 0.00000 1.52610 0.00000 0.00000 6 6PX 0.00000 -0.08570 0.00000 0.00000 0.00000 7 6PY -0.08570 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 -0.10117 0.00000 9 7PX 0.00000 -0.04725 0.00000 0.00000 0.00000 10 7PY -0.04725 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 -0.06177 0.00000 12 8PX 0.00000 -0.37332 0.00000 0.00000 0.00000 13 8PY -0.37332 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 -0.39195 0.00000 15 9PX 0.00000 1.17849 0.00000 0.00000 0.00000 16 9PY 1.17849 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 1.18015 0.00000 18 10D 0 0.00000 0.00000 0.00054 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.03989 23 11D 0 0.00000 0.00000 0.00499 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.11689 28 12D 0 0.00000 0.00000 -0.01591 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 1.06211 33 13F 0 0.00000 0.00000 0.00000 0.00138 0.00000 34 13F+1 0.00000 0.00103 0.00000 0.00000 0.00000 35 13F-1 0.00103 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 -0.00082 0.00000 41 14F+1 0.00000 -0.00073 0.00000 0.00000 0.00000 42 14F-1 -0.00073 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V (T2G)--V (T2G)--V V V Eigenvalues -- 0.62221 0.63816 0.63816 0.64284 0.86855 1 1 O 1S 0.00000 0.00000 0.00000 0.00180 0.00000 2 2S 0.00000 0.00000 0.00000 0.01652 0.00000 3 3S 0.00000 0.00000 0.00000 0.00206 0.00000 4 4S 0.00000 0.00000 0.00000 -0.04586 0.00000 5 5S 0.00000 0.00000 0.00000 0.03308 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 -0.23899 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 -0.78990 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 1.57434 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.63818 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.04077 0.00000 19 10D+1 0.00000 0.00000 0.04058 0.00000 0.00000 20 10D-1 0.00000 0.04058 0.00000 0.00000 0.00000 21 10D+2 0.03989 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 -0.11900 0.00000 24 11D+1 0.00000 0.00000 -0.11877 0.00000 0.00000 25 11D-1 0.00000 -0.11877 0.00000 0.00000 0.00000 26 11D+2 -0.11689 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00000 1.06299 0.00000 29 12D+1 0.00000 0.00000 1.06305 0.00000 0.00000 30 12D-1 0.00000 1.06305 0.00000 0.00000 0.00000 31 12D+2 1.06211 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00419 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.01010 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.86855 0.91290 1.26381 1.99503 1.99503 1 1 O 1S 0.00000 0.00000 0.03000 0.00000 0.00000 2 2S 0.00000 0.00000 -1.54624 0.00000 0.00000 3 3S 0.00000 0.00000 -0.33764 0.00000 0.00000 4 4S 0.00000 0.00000 2.63540 0.00000 0.00000 5 5S 0.00000 0.00000 -1.07288 0.00000 0.00000 6 6PX -0.23899 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 -0.25604 0.00000 0.00000 0.00000 9 7PX -0.78990 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 -0.80647 0.00000 0.00000 0.00000 12 8PX 1.57434 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 1.55933 0.00000 0.00000 0.00000 15 9PX -0.63818 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 -0.63459 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00640 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 -0.01224 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.01801 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00525 0.00000 0.00000 0.00000 34 13F+1 0.00419 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.12863 39 13F-3 0.00000 0.00000 0.00000 -0.12863 0.00000 40 14F 0 0.00000 -0.01269 0.00000 0.00000 0.00000 41 14F+1 -0.01010 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 1.06533 46 14F-3 0.00000 0.00000 0.00000 1.06533 0.00000 21 22 23 24 25 V (A2U)--V V V V Eigenvalues -- 2.01728 2.01728 2.03049 2.03049 2.03483 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00465 0.00000 7 6PY 0.00000 0.00000 0.00465 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00375 9 7PX 0.00000 0.00000 0.00000 -0.00735 0.00000 10 7PY 0.00000 0.00000 -0.00735 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.01179 12 8PX 0.00000 0.00000 0.00000 0.01734 0.00000 13 8PY 0.00000 0.00000 0.01734 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.02049 15 9PX 0.00000 0.00000 0.00000 -0.00558 0.00000 16 9PY 0.00000 0.00000 -0.00558 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00706 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.13043 34 13F+1 0.00000 0.00000 0.00000 -0.13026 0.00000 35 13F-1 0.00000 0.00000 -0.13026 0.00000 0.00000 36 13F+2 -0.12967 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 -0.12967 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 1.06609 41 14F+1 0.00000 0.00000 0.00000 1.06602 0.00000 42 14F-1 0.00000 0.00000 1.06602 0.00000 0.00000 43 14F+2 1.06581 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 1.06581 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (EG)--V (T2G)--V (T2G)--V (T2G)--V (EG)--V Eigenvalues -- 2.04261 2.04261 2.08914 2.08914 2.10286 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00320 2 2S 0.00000 0.00000 0.00000 0.00000 -0.01738 3 3S 0.00000 0.00000 0.00000 0.00000 0.00439 4 4S 0.00000 0.00000 0.00000 0.00000 0.02197 5 5S 0.00000 0.00000 0.00000 0.00000 -0.01251 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00132 19 10D+1 0.00000 0.00000 0.00000 0.00124 0.00000 20 10D-1 0.00000 0.00000 0.00124 0.00000 0.00000 21 10D+2 0.00129 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00129 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 1.24806 24 11D+1 0.00000 0.00000 0.00000 1.24816 0.00000 25 11D-1 0.00000 0.00000 1.24816 0.00000 0.00000 26 11D+2 1.24823 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 1.24823 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.67851 29 12D+1 0.00000 0.00000 0.00000 -0.67874 0.00000 30 12D-1 0.00000 0.00000 -0.67874 0.00000 0.00000 31 12D+2 -0.67992 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 -0.67992 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 (T1U)--V (T1U)--V (T1U)--V V V Eigenvalues -- 4.06344 4.06344 4.13862 6.33514 6.33514 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 -1.24113 0.00000 0.00000 0.00000 7 6PY -1.24113 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 -1.24163 0.00000 0.00000 9 7PX 0.00000 1.53603 0.00000 0.00000 0.00000 10 7PY 1.53603 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 1.53604 0.00000 0.00000 12 8PX 0.00000 -0.81286 0.00000 0.00000 0.00000 13 8PY -0.81286 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 -0.81572 0.00000 0.00000 15 9PX 0.00000 0.25121 0.00000 0.00000 0.00000 16 9PY 0.25121 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.25079 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 -0.00804 0.00000 0.00000 34 13F+1 0.00000 -0.00639 0.00000 0.00000 0.00000 35 13F-1 -0.00639 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 1.19300 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 1.19300 40 14F 0 0.00000 0.00000 0.00747 0.00000 0.00000 41 14F+1 0.00000 0.00598 0.00000 0.00000 0.00000 42 14F-1 0.00598 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 -0.55215 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.55215 36 37 38 39 40 V (A2U)--V V V V Eigenvalues -- 6.38091 6.38091 6.40814 6.40814 6.41710 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 -0.00332 0.00000 7 6PY 0.00000 0.00000 -0.00332 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00572 9 7PX 0.00000 0.00000 0.00000 0.01269 0.00000 10 7PY 0.00000 0.00000 0.01269 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.01394 12 8PX 0.00000 0.00000 0.00000 -0.00620 0.00000 13 8PY 0.00000 0.00000 -0.00620 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00875 15 9PX 0.00000 0.00000 0.00000 0.00200 0.00000 16 9PY 0.00000 0.00000 0.00200 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00242 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 1.19276 34 13F+1 0.00000 0.00000 0.00000 1.19278 0.00000 35 13F-1 0.00000 0.00000 1.19278 0.00000 0.00000 36 13F+2 1.19289 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 1.19289 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.55047 41 14F+1 0.00000 0.00000 0.00000 -0.55067 0.00000 42 14F-1 0.00000 0.00000 -0.55067 0.00000 0.00000 43 14F+2 -0.55122 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 -0.55122 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 (T2G)--V (T2G)--V (T2G)--V (T2G)--V (T2G)--V Eigenvalues -- 6.83478 6.83478 6.90135 6.90135 6.92276 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.01001 2 2S 0.00000 0.00000 0.00000 0.00000 0.03372 3 3S 0.00000 0.00000 0.00000 0.00000 -0.01859 4 4S 0.00000 0.00000 0.00000 0.00000 -0.02896 5 5S 0.00000 0.00000 0.00000 0.00000 0.00900 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 1.20500 19 10D+1 0.00000 0.00000 1.20507 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 1.20507 0.00000 21 10D+2 1.20509 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 1.20509 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.81866 24 11D+1 0.00000 0.00000 -0.81871 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 -0.81871 0.00000 26 11D+2 -0.81887 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 -0.81887 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.30382 29 12D+1 0.00000 0.00000 0.30406 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.30406 0.00000 31 12D+2 0.30471 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.30471 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 46 (T2G)--V Eigenvalues -- 8.26711 1 1 O 1S 1.26652 2 2S 3.24733 3 3S -2.49488 4 4S -2.05597 5 5S 0.62705 6 6PX 0.00000 7 6PY 0.00000 8 6PZ 0.00000 9 7PX 0.00000 10 7PY 0.00000 11 7PZ 0.00000 12 8PX 0.00000 13 8PY 0.00000 14 8PZ 0.00000 15 9PX 0.00000 16 9PY 0.00000 17 9PZ 0.00000 18 10D 0 -0.00977 19 10D+1 0.00000 20 10D-1 0.00000 21 10D+2 0.00000 22 10D-2 0.00000 23 11D 0 0.00983 24 11D+1 0.00000 25 11D-1 0.00000 26 11D+2 0.00000 27 11D-2 0.00000 28 12D 0 -0.00447 29 12D+1 0.00000 30 12D-1 0.00000 31 12D+2 0.00000 32 12D-2 0.00000 33 13F 0 0.00000 34 13F+1 0.00000 35 13F-1 0.00000 36 13F+2 0.00000 37 13F-2 0.00000 38 13F+3 0.00000 39 13F-3 0.00000 40 14F 0 0.00000 41 14F+1 0.00000 42 14F-1 0.00000 43 14F+2 0.00000 44 14F-2 0.00000 45 14F+3 0.00000 46 14F-3 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 O 1S 1.00427 2 2S -0.13366 0.31929 3 3S 0.00612 0.09064 0.02778 4 4S -0.07919 0.20990 0.05999 0.13807 5 5S -0.00219 0.00353 0.00097 0.00232 0.00004 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00001 0.00039 0.00012 0.00026 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00005 0.00063 0.00019 0.00042 0.00001 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 -0.00082 0.00203 0.00058 0.00133 0.00002 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6PX 0.15565 7 6PY 0.00000 0.15565 8 6PZ 0.00000 0.00000 0.14306 9 7PX 0.20034 0.00000 0.00000 0.25785 10 7PY 0.00000 0.20034 0.00000 0.00000 0.25785 11 7PZ 0.00000 0.00000 0.18126 0.00000 0.00000 12 8PX 0.11945 0.00000 0.00000 0.15375 0.00000 13 8PY 0.00000 0.11945 0.00000 0.00000 0.15375 14 8PZ 0.00000 0.00000 0.13081 0.00000 0.00000 15 9PX 0.00342 0.00000 0.00000 0.00440 0.00000 16 9PY 0.00000 0.00342 0.00000 0.00000 0.00440 17 9PZ 0.00000 0.00000 0.01146 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 -0.00118 0.00000 0.00000 34 13F+1 -0.00228 0.00000 0.00000 -0.00293 0.00000 35 13F-1 0.00000 -0.00228 0.00000 0.00000 -0.00293 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 -0.00120 0.00000 0.00000 41 14F+1 -0.00184 0.00000 0.00000 -0.00237 0.00000 42 14F-1 0.00000 -0.00184 0.00000 0.00000 -0.00237 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PZ 0.22966 12 8PX 0.00000 0.09167 13 8PY 0.00000 0.00000 0.09167 14 8PZ 0.16574 0.00000 0.00000 0.11961 15 9PX 0.00000 0.00262 0.00000 0.00000 0.00007 16 9PY 0.00000 0.00000 0.00262 0.00000 0.00000 17 9PZ 0.01452 0.00000 0.00000 0.01048 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 -0.00150 0.00000 0.00000 -0.00108 0.00000 34 13F+1 0.00000 -0.00175 0.00000 0.00000 -0.00005 35 13F-1 0.00000 0.00000 -0.00175 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 -0.00152 0.00000 0.00000 -0.00110 0.00000 41 14F+1 0.00000 -0.00141 0.00000 0.00000 -0.00004 42 14F-1 0.00000 0.00000 -0.00141 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 9PY 0.00007 17 9PZ 0.00000 0.00092 18 10D 0 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 -0.00009 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 -0.00005 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 -0.00010 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 -0.00004 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 10D+2 0.00000 22 10D-2 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11D+2 0.00000 27 11D-2 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00001 29 12D+1 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 12D+2 0.00000 32 12D-2 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00001 34 13F+1 0.00000 0.00000 0.00000 0.00003 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00003 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00003 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00003 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 13F+2 0.00000 37 13F-2 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00001 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 14F+1 0.00002 42 14F-1 0.00000 0.00002 43 14F+2 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 46 46 14F-3 0.00000 Beta Density Matrix: 1 2 3 4 5 1 1 O 1S 1.00427 2 2S -0.13366 0.31929 3 3S 0.00612 0.09064 0.02778 4 4S -0.07919 0.20990 0.05999 0.13807 5 5S -0.00219 0.00353 0.00097 0.00232 0.00004 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00001 0.00039 0.00012 0.00026 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00005 0.00063 0.00019 0.00042 0.00001 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 -0.00082 0.00203 0.00058 0.00133 0.00002 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6PX 0.00000 7 6PY 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.14306 9 7PX 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.18126 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.13081 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.01146 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 -0.00118 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 -0.00120 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PZ 0.22966 12 8PX 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 14 8PZ 0.16574 0.00000 0.00000 0.11961 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.01452 0.00000 0.00000 0.01048 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 -0.00150 0.00000 0.00000 -0.00108 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 -0.00152 0.00000 0.00000 -0.00110 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 9PY 0.00000 17 9PZ 0.00000 0.00092 18 10D 0 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 -0.00009 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 -0.00010 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 10D+2 0.00000 22 10D-2 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11D+2 0.00000 27 11D-2 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00001 29 12D+1 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 12D+2 0.00000 32 12D-2 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00001 34 13F+1 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 13F+2 0.00000 37 13F-2 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00001 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 14F+1 0.00000 42 14F-1 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 46 46 14F-3 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.00853 2 2S -0.02743 0.63857 3 3S 0.00649 0.13678 0.05556 4 4S -0.02341 0.34819 0.06279 0.27615 5 5S -0.00028 0.00330 0.00048 0.00363 0.00008 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6PX 0.15565 7 6PY 0.00000 0.15565 8 6PZ 0.00000 0.00000 0.28613 9 7PX 0.12024 0.00000 0.00000 0.25785 10 7PY 0.00000 0.12024 0.00000 0.00000 0.25785 11 7PZ 0.00000 0.00000 0.21758 0.00000 0.00000 12 8PX 0.02439 0.00000 0.00000 0.10000 0.00000 13 8PY 0.00000 0.02439 0.00000 0.00000 0.10000 14 8PZ 0.00000 0.00000 0.05342 0.00000 0.00000 15 9PX 0.00016 0.00000 0.00000 0.00091 0.00000 16 9PY 0.00000 0.00016 0.00000 0.00000 0.00091 17 9PZ 0.00000 0.00000 0.00110 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PZ 0.45931 12 8PX 0.00000 0.09167 13 8PY 0.00000 0.00000 0.09167 14 8PZ 0.21559 0.00000 0.00000 0.23921 15 9PX 0.00000 0.00163 0.00000 0.00000 0.00007 16 9PY 0.00000 0.00000 0.00163 0.00000 0.00000 17 9PZ 0.00603 0.00000 0.00000 0.01300 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 9PY 0.00007 17 9PZ 0.00000 0.00184 18 10D 0 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 10D+2 0.00000 22 10D-2 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11D+2 0.00000 27 11D-2 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00003 29 12D+1 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 12D+2 0.00000 32 12D-2 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00002 34 13F+1 0.00000 0.00000 0.00000 0.00003 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00003 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00001 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00001 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 13F+2 0.00000 37 13F-2 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00002 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 14F+1 0.00002 42 14F-1 0.00000 0.00002 43 14F+2 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 46 46 14F-3 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.96390 0.98195 0.98195 0.00000 2 2S 1.09941 0.54971 0.54971 0.00000 3 3S 0.26209 0.13105 0.13105 0.00000 4 4S 0.66734 0.33367 0.33367 0.00000 5 5S 0.00721 0.00361 0.00361 0.00000 6 6PX 0.30045 0.30045 0.00000 0.30045 7 6PY 0.30045 0.30045 0.00000 0.30045 8 6PZ 0.55823 0.27911 0.27911 0.00000 9 7PX 0.47900 0.47900 0.00000 0.47900 10 7PY 0.47900 0.47900 0.00000 0.47900 11 7PZ 0.89852 0.44926 0.44926 0.00000 12 8PX 0.21768 0.21768 0.00000 0.21768 13 8PY 0.21768 0.21768 0.00000 0.21768 14 8PZ 0.52122 0.26061 0.26061 0.00000 15 9PX 0.00278 0.00278 0.00000 0.00278 16 9PY 0.00278 0.00278 0.00000 0.00278 17 9PZ 0.02197 0.01099 0.01099 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00001 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00003 0.00002 0.00002 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00003 0.00002 0.00002 0.00000 34 13F+1 0.00005 0.00005 0.00000 0.00005 35 13F-1 0.00005 0.00005 0.00000 0.00005 36 13F+2 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00003 0.00002 0.00002 0.00000 41 14F+1 0.00004 0.00004 0.00000 0.00004 42 14F-1 0.00004 0.00004 0.00000 0.00004 43 14F+2 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 O 8.000000 Atomic-Atomic Spin Densities. 1 1 O 2.000000 Mulliken charges and spin densities: 1 2 1 O 0.000000 2.000000 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O 0.000000 2.000000 Electronic spatial extent (au): = 11.2349 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= -4.6226 YY= -4.6226 ZZ= -5.8661 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4145 YY= 0.4145 ZZ= -0.8290 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= -3.0915 YYYY= -3.0915 ZZZZ= -4.9283 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.0305 XXZZ= -1.3372 YYZZ= -1.3372 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-1.780190358414D+02 KE= 7.478387436549D+01 Symmetry AG KE= 6.463781083457D+01 Symmetry B1G KE= 2.737309748716D-54 Symmetry B2G KE= 2.914867484538D-37 Symmetry B3G KE= 2.914867484538D-37 Symmetry AU KE= 3.391167144167D-36 Symmetry B1U KE= 4.895159753071D+00 Symmetry B2U KE= 2.625451888926D+00 Symmetry B3U KE= 2.625451888926D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -20.709120 29.219852 2 (A1G)--O -1.405801 3.099054 3 O -0.702799 2.447580 4 O -0.702799 2.625452 5 O -0.606692 2.625452 6 V 0.153404 0.252722 7 V 0.153404 0.252722 8 V 0.155190 0.408246 9 V 0.162938 0.295059 10 (T2G)--V 0.622212 0.718649 11 V 0.622212 0.718649 12 (T2G)--V 0.638163 0.718446 13 (T2G)--V 0.638163 0.718446 14 V 0.642836 0.718467 15 V 0.868553 1.872875 16 V 0.868553 1.872875 17 V 0.912896 2.001743 18 V 1.263807 3.077971 19 V 1.995030 2.155053 20 V 1.995030 2.155053 21 V 2.017275 2.154774 22 (A2U)--V 2.017275 2.154774 23 V 2.030494 2.154533 24 V 2.030494 2.154533 25 V 2.034834 2.154457 26 (EG)--V 2.042615 2.719823 27 (T2G)--V 2.042615 2.719823 28 (T2G)--V 2.089141 2.720083 29 (T2G)--V 2.089141 2.720083 30 (EG)--V 2.102859 2.720251 31 (T1U)--V 4.063437 9.458189 32 (T1U)--V 4.063437 9.458189 33 (T1U)--V 4.138620 9.464763 34 V 6.335141 7.404943 35 V 6.335141 7.404943 36 V 6.380914 7.405222 37 (A2U)--V 6.380914 7.405222 38 V 6.408140 7.405078 39 V 6.408140 7.405078 40 V 6.417096 7.405246 41 (T2G)--V 6.834777 9.571391 42 (T2G)--V 6.834777 9.571391 43 (T2G)--V 6.901351 9.571334 44 (T2G)--V 6.901351 9.571334 45 (T2G)--V 6.922757 9.571810 46 (T2G)--V 8.267106 26.231414 Total kinetic energy from orbitals= 8.003477814334D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 2.026662 2.026662 -4.053324 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -4.0533 293.296 104.655 97.833 0.0000 0.0000 1.0000 1 O(17) Bbb 2.0267 -146.648 -52.328 -48.916 1.0000 0.0000 0.0000 Bcc 2.0267 -146.648 -52.328 -48.916 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 3 23:43:20 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\O1(3)\LOOS\03-Apr-20 19\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,3\O\\Version=ES 64L-G09RevD.01\HF=-74.8065084\MP2=-74.9593767\MP3=-74.9740722\PUHF=-74 .8065084\PMP2-0=-74.9593767\MP4SDQ=-74.9750918\CCSD=-74.9753444\CCSD(T )=-74.9788501\RMSD=9.831e-09\PG=OH [O(O1)]\\@ A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 0 minutes 56.6 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 3 23:43:20 2019.