Entering Gaussian System, Link 0=g09 Input=PH2.inp Output=PH2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2868.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2869. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Mar-2019 ****************************************** ------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint ------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 13:53:32 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 P X 1 1. H 1 R 2 A H 1 R 2 A 3 180. 0 Variables: R 1.42692 A 45.79312 NAtoms= 3 NQM= 3 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 IAtWgt= 31 1 1 AtmWgt= 30.9737634 1.0078250 1.0078250 NucSpn= 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 1.1316000 2.7928460 2.7928460 AtZNuc= 15.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Mar 27 13:53:33 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 15 0 0.000000 0.000000 0.000000 2 1 0 1.022856 0.000000 0.994923 3 1 0 -1.022856 0.000000 0.994923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 P 0.000000 2 H 1.426922 0.000000 3 H 1.426922 2.045712 0.000000 Stoichiometry H2P(2) Framework group C2V[C2(P),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.117050 2 1 0 0.000000 1.022856 -0.877873 3 1 0 0.000000 -1.022856 -0.877873 --------------------------------------------------------------------- Rotational constants (GHZ): 269.7763343 239.6476930 126.9105356 Leave Link 202 at Wed Mar 27 13:53:33 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 60 were deleted. AO basis set (Overlap normalization): Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.221191969699 0.9484000000D+05 0.2552359878D-03 0.1422000000D+05 0.1979823882D-02 0.3236000000D+04 0.1026485203D-01 0.9171000000D+03 0.4143747364D-01 0.2995000000D+03 0.1318300687D+00 0.1081000000D+03 0.3082722231D+00 0.4218000000D+02 0.4198812898D+00 0.1728000000D+02 0.2224305272D+00 0.4858000000D+01 0.1841567602D-01 Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.221191969699 0.3236000000D+04 -0.5968380732D-04 0.9171000000D+03 -0.1893137803D-03 0.2995000000D+03 -0.3531267320D-02 0.1081000000D+03 -0.1578691497D-01 0.4218000000D+02 -0.8178538072D-01 0.1728000000D+02 -0.5315517357D-01 0.4858000000D+01 0.5091508541D+00 0.1818000000D+01 0.5935962500D+00 Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.221191969699 0.3236000000D+04 -0.4939578343D-05 0.9171000000D+03 0.1847442598D-04 0.1081000000D+03 0.1007488212D-02 0.4218000000D+02 0.3104108700D-02 0.1728000000D+02 0.7609426376D-02 0.4858000000D+01 -0.9223370252D-01 0.1818000000D+01 -0.3856048195D+00 0.3372000000D+00 0.1196823700D+01 Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.221191969699 0.1232000000D+00 0.1000000000D+01 Atom P1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.221191969699 0.3705000000D+03 0.3971948121D-02 0.8733000000D+02 0.3040942277D-01 0.2759000000D+02 0.1303107929D+00 0.1000000000D+02 0.3294093415D+00 0.3825000000D+01 0.4602762565D+00 0.1494000000D+01 0.2528480381D+00 Atom P1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.221191969699 0.8733000000D+02 0.4203417805D-03 0.2759000000D+02 -0.2170318972D-02 0.1000000000D+02 0.4277732466D-04 0.3825000000D+01 -0.4223986262D-01 0.1494000000D+01 0.9232244981D-01 0.3921000000D+00 0.9549145721D+00 Atom P1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.221191969699 0.1186000000D+00 0.1000000000D+01 Atom P1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.221191969699 0.3730000000D+00 0.1000000000D+01 Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 1.932917291972 -1.658939772743 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 1.932917291972 -1.658939772743 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 1.932917291972 -1.658939772743 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 12 S 3 bf 24 - 24 0.000000000000 -1.932917291972 -1.658939772743 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 0.000000000000 -1.932917291972 -1.658939772743 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 14 P 1 bf 26 - 28 0.000000000000 -1.932917291972 -1.658939772743 0.7270000000D+00 0.1000000000D+01 There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 13 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 28 basis functions, 85 primitive gaussians, 29 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 11.3842458882 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Mar 27 13:53:33 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= 28 RedAO= T EigKep= 4.46D-02 NBF= 13 2 5 8 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 5 8 Leave Link 302 at Wed Mar 27 13:53:33 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 13:53:33 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -341.528236292299 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (B2) (A1) (B2) (A1) (A1) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) The electronic state of the initial guess is 2-B1. Leave Link 401 at Wed Mar 27 13:53:34 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=952004. IVT= 21551 IEndB= 21551 NGot= 33554432 MDV= 33485906 LenX= 33485906 LenY= 33484624 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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -341.854033551783 DIIS: error= 3.18D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -341.854033551783 IErMin= 1 ErrMin= 3.18D-02 ErrMax= 3.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-02 BMatP= 2.93D-02 IDIUse=3 WtCom= 6.82D-01 WtEn= 3.18D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.281 Goal= None Shift= 0.000 GapD= 0.281 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.73D-03 MaxDP=4.05D-02 OVMax= 2.77D-02 Cycle 2 Pass 1 IDiag 1: E= -341.860371164160 Delta-E= -0.006337612377 Rises=F Damp=T DIIS: error= 1.62D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -341.860371164160 IErMin= 2 ErrMin= 1.62D-02 ErrMax= 1.62D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-03 BMatP= 2.93D-02 IDIUse=3 WtCom= 8.38D-01 WtEn= 1.62D-01 Coeff-Com: -0.105D+01 0.205D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.880D+00 0.188D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.13D-03 MaxDP=2.28D-02 DE=-6.34D-03 OVMax= 1.08D-02 Cycle 3 Pass 1 IDiag 1: E= -341.867415434549 Delta-E= -0.007044270389 Rises=F Damp=F DIIS: error= 1.95D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -341.867415434549 IErMin= 3 ErrMin= 1.95D-03 ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-05 BMatP= 7.84D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.95D-02 Coeff-Com: -0.212D+00 0.391D+00 0.821D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.208D+00 0.383D+00 0.824D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.44D-04 MaxDP=2.33D-03 DE=-7.04D-03 OVMax= 1.75D-03 Cycle 4 Pass 1 IDiag 1: E= -341.867476962943 Delta-E= -0.000061528394 Rises=F Damp=F DIIS: error= 5.40D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -341.867476962943 IErMin= 4 ErrMin= 5.40D-04 ErrMax= 5.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-06 BMatP= 4.20D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.40D-03 Coeff-Com: 0.349D-01-0.665D-01-0.368D+00 0.140D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.347D-01-0.661D-01-0.366D+00 0.140D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=1.07D-03 DE=-6.15D-05 OVMax= 1.50D-03 Cycle 5 Pass 1 IDiag 1: E= -341.867485042651 Delta-E= -0.000008079708 Rises=F Damp=F DIIS: error= 5.16D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -341.867485042651 IErMin= 5 ErrMin= 5.16D-05 ErrMax= 5.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-08 BMatP= 3.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-03 0.156D-02 0.335D-01-0.158D+00 0.112D+01 Coeff: -0.551D-03 0.156D-02 0.335D-01-0.158D+00 0.112D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=9.34D-05 DE=-8.08D-06 OVMax= 2.34D-04 Cycle 6 Pass 1 IDiag 1: E= -341.867485173636 Delta-E= -0.000000130985 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -341.867485173636 IErMin= 6 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 4.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-03-0.347D-03-0.586D-03-0.946D-03-0.170D+00 0.117D+01 Coeff: 0.117D-03-0.347D-03-0.586D-03-0.946D-03-0.170D+00 0.117D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.11D-06 MaxDP=2.82D-05 DE=-1.31D-07 OVMax= 5.88D-05 Cycle 7 Pass 1 IDiag 1: E= -341.867485181249 Delta-E= -0.000000007613 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -341.867485181249 IErMin= 7 ErrMin= 2.27D-06 ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-11 BMatP= 2.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-03-0.194D-03-0.108D-02 0.608D-02-0.158D-02-0.224D+00 Coeff-Com: 0.122D+01 Coeff: 0.113D-03-0.194D-03-0.108D-02 0.608D-02-0.158D-02-0.224D+00 Coeff: 0.122D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=8.45D-07 MaxDP=5.46D-06 DE=-7.61D-09 OVMax= 1.20D-05 Cycle 8 Pass 1 IDiag 1: E= -341.867485181548 Delta-E= -0.000000000299 Rises=F Damp=F DIIS: error= 2.80D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -341.867485181548 IErMin= 8 ErrMin= 2.80D-07 ErrMax= 2.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-12 BMatP= 9.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-04-0.655D-04 0.419D-04 0.332D-03 0.522D-02-0.529D-01 Coeff-Com: 0.380D-01 0.101D+01 Coeff: 0.342D-04-0.655D-04 0.419D-04 0.332D-03 0.522D-02-0.529D-01 Coeff: 0.380D-01 0.101D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=1.79D-06 DE=-2.99D-10 OVMax= 1.62D-06 Cycle 9 Pass 1 IDiag 1: E= -341.867485181557 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -341.867485181557 IErMin= 9 ErrMin= 1.25D-07 ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-13 BMatP= 3.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.432D-05-0.937D-05 0.379D-04-0.171D-03-0.100D-02 0.178D-01 Coeff-Com: -0.545D-01-0.142D+00 0.118D+01 Coeff: 0.432D-05-0.937D-05 0.379D-04-0.171D-03-0.100D-02 0.178D-01 Coeff: -0.545D-01-0.142D+00 0.118D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=3.97D-08 MaxDP=3.86D-07 DE=-8.64D-12 OVMax= 3.68D-07 Cycle 10 Pass 1 IDiag 1: E= -341.867485181558 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.18D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -341.867485181558 IErMin=10 ErrMin= 1.18D-08 ErrMax= 1.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-15 BMatP= 1.54D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.845D-06 0.183D-05-0.139D-04 0.686D-04 0.148D-03-0.462D-02 Coeff-Com: 0.164D-01 0.284D-01-0.399D+00 0.136D+01 Coeff: -0.845D-06 0.183D-05-0.139D-04 0.686D-04 0.148D-03-0.462D-02 Coeff: 0.164D-01 0.284D-01-0.399D+00 0.136D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=8.31D-09 MaxDP=7.36D-08 DE=-7.39D-13 OVMax= 8.34D-08 SCF Done: E(ROHF) = -341.867485182 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0002 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 3.418022874700D+02 PE=-8.371701757003D+02 EE= 1.421161571606D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Wed Mar 27 13:53:34 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+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 6.33D-06 Largest core mixing into a valence orbital is 5.07D-06 Largest valence mixing into a core orbital is 6.58D-06 Largest core mixing into a valence orbital is 5.28D-06 Range of M.O.s used for correlation: 2 28 NBasis= 28 NAE= 9 NBE= 8 NFC= 1 NFV= 0 NROrb= 27 NOA= 8 NOB= 7 NVA= 19 NVB= 20 Singles contribution to E2= -0.2654174032D-02 Leave Link 801 at Wed Mar 27 13:53:35 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 8 LenV= 33361382 LASXX= 15360 LTotXX= 15360 LenRXX= 34544 LTotAB= 19184 MaxLAS= 74520 LenRXY= 0 NonZer= 49904 LenScr= 720896 LnRSAI= 74520 LnScr1= 720896 LExtra= 0 Total= 1550856 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 8. (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= 7 LenV= 33361382 LASXX= 14159 LTotXX= 14159 LenRXX= 22919 LTotAB= 8760 MaxLAS= 65205 LenRXY= 0 NonZer= 37078 LenScr= 720896 LnRSAI= 65205 LnScr1= 720896 LExtra= 0 Total= 1529916 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 7. (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 = 0.6784529633D-02 E2= -0.1475594446D-01 alpha-beta T2 = 0.4157936448D-01 E2= -0.9546369383D-01 beta-beta T2 = 0.2747724598D-02 E2= -0.6776195364D-02 ANorm= 0.1026308000D+01 E2 = -0.1196500077D+00 EUMP2 = -0.34198713518924D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.34186748518D+03 E(PMP2)= -0.34198713519D+03 Leave Link 804 at Wed Mar 27 13:53:35 2019, MaxMem= 33554432 cpu: 0.5 (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=905543. 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= 406 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= 162 NAB= 56 NAA= 28 NBB= 21. DD1Dir will call FoFMem 1 times, MxPair= 162 NAB= 56 NAA= 28 NBB= 21. MP4(R+Q)= 0.23626649D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.4929844D-02 conv= 1.00D-05. RLE energy= -0.1171825860 E3= -0.21119471D-01 EROMP3= -0.34200825466D+03 E4(SDQ)= -0.34216927D-02 ROMP4(SDQ)= -0.34201167635D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.11712852 E(Corr)= -341.98461370 NORM(A)= 0.10250449D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 162 NAB= 56 NAA= 28 NBB= 21. Norm of the A-vectors is 2.0936861D-01 conv= 1.00D-05. RLE energy= -0.1203550353 DE(Corr)= -0.13782350 E(CORR)= -342.00530868 Delta=-2.07D-02 NORM(A)= 0.10265476D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 162 NAB= 56 NAA= 28 NBB= 21. Norm of the A-vectors is 1.8574021D-01 conv= 1.00D-05. RLE energy= -0.1321379865 DE(Corr)= -0.13856460 E(CORR)= -342.00604978 Delta=-7.41D-04 NORM(A)= 0.10330007D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 162 NAB= 56 NAA= 28 NBB= 21. Norm of the A-vectors is 9.7874282D-02 conv= 1.00D-05. RLE energy= -0.1413497096 DE(Corr)= -0.14151186 E(CORR)= -342.00899704 Delta=-2.95D-03 NORM(A)= 0.10390979D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 162 NAB= 56 NAA= 28 NBB= 21. Norm of the A-vectors is 2.6373220D-02 conv= 1.00D-05. RLE energy= -0.1460827290 DE(Corr)= -0.14389111 E(CORR)= -342.01137629 Delta=-2.38D-03 NORM(A)= 0.10425141D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 162 NAB= 56 NAA= 28 NBB= 21. Norm of the A-vectors is 1.0335666D-02 conv= 1.00D-05. RLE energy= -0.1447004334 DE(Corr)= -0.14505774 E(CORR)= -342.01254293 Delta=-1.17D-03 NORM(A)= 0.10415193D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 162 NAB= 56 NAA= 28 NBB= 21. Norm of the A-vectors is 4.7665715D-04 conv= 1.00D-05. RLE energy= -0.1447364051 DE(Corr)= -0.14472125 E(CORR)= -342.01220644 Delta= 3.36D-04 NORM(A)= 0.10415505D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 162 NAB= 56 NAA= 28 NBB= 21. Norm of the A-vectors is 1.6263363D-04 conv= 1.00D-05. RLE energy= -0.1447309299 DE(Corr)= -0.14473096 E(CORR)= -342.01221614 Delta=-9.70D-06 NORM(A)= 0.10415464D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 162 NAB= 56 NAA= 28 NBB= 21. Norm of the A-vectors is 5.0431194D-05 conv= 1.00D-05. RLE energy= -0.1447294291 DE(Corr)= -0.14472987 E(CORR)= -342.01221505 Delta= 1.08D-06 NORM(A)= 0.10415446D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 162 NAB= 56 NAA= 28 NBB= 21. Norm of the A-vectors is 1.8085650D-05 conv= 1.00D-05. RLE energy= -0.1447292761 DE(Corr)= -0.14472933 E(CORR)= -342.01221451 Delta= 5.42D-07 NORM(A)= 0.10415444D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 162 NAB= 56 NAA= 28 NBB= 21. Norm of the A-vectors is 6.3688494D-06 conv= 1.00D-05. RLE energy= -0.1447293548 DE(Corr)= -0.14472931 E(CORR)= -342.01221449 Delta= 2.18D-08 NORM(A)= 0.10415445D+01 CI/CC converged in 11 iterations to DelEn= 2.18D-08 Conv= 1.00D-07 ErrA1= 6.37D-06 Conv= 1.00D-05 Largest amplitude= 6.47D-02 Time for triples= 16.40 seconds. T4(CCSD)= -0.31136839D-02 T5(CCSD)= 0.10452312D-04 CCSD(T)= -0.34201531772D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 13:54:11 2019, MaxMem= 33554432 cpu: 21.6 (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) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (B2) (A1) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) The electronic state is 2-B1. Alpha occ. eigenvalues -- -79.96196 -7.50352 -5.40753 -5.39417 -5.39303 Alpha occ. eigenvalues -- -0.85149 -0.52324 -0.43258 -0.36452 Alpha virt. eigenvalues -- 0.16422 0.17334 0.45202 0.47215 0.57838 Alpha virt. eigenvalues -- 0.58145 0.62377 0.63043 0.63118 0.71631 Alpha virt. eigenvalues -- 0.76207 0.98676 1.15604 1.59796 1.62759 Alpha virt. eigenvalues -- 1.72270 1.81373 2.25940 2.28670 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -79.96196 -7.50352 -5.40753 -5.39417 -5.39303 1 1 P 1S 1.00107 -0.27022 0.00000 -0.00201 0.00000 2 2S -0.00386 1.03427 0.00000 0.00743 0.00000 3 3S 0.00072 0.03374 0.00000 -0.00191 0.00000 4 4S -0.00051 -0.01558 0.00000 0.00188 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99433 6 5PY 0.00000 0.00000 0.99435 0.00000 0.00000 7 5PZ -0.00006 -0.00651 0.00000 0.99465 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01810 9 6PY 0.00000 0.00000 0.01808 0.00000 0.00000 10 6PZ -0.00004 -0.00230 0.00000 0.01697 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00191 12 7PY 0.00000 0.00000 -0.00247 0.00000 0.00000 13 7PZ 0.00009 0.00319 0.00000 -0.00244 0.00000 14 8D 0 0.00000 0.00005 0.00000 -0.00044 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00035 16 8D-1 0.00000 0.00000 -0.00077 0.00000 0.00000 17 8D+2 -0.00002 -0.00018 0.00000 0.00002 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S -0.00005 -0.00069 -0.00008 -0.00025 0.00000 20 2S 0.00011 0.00340 0.00062 -0.00080 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00010 22 3PY 0.00004 0.00051 -0.00007 0.00006 0.00000 23 3PZ -0.00004 -0.00053 0.00002 -0.00026 0.00000 24 3 H 1S -0.00005 -0.00069 0.00008 -0.00025 0.00000 25 2S 0.00011 0.00340 -0.00062 -0.00080 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00010 27 3PY -0.00004 -0.00051 -0.00007 -0.00006 0.00000 28 3PZ -0.00004 -0.00053 -0.00002 -0.00026 0.00000 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (B1)--O (B2)--V Eigenvalues -- -0.85149 -0.52324 -0.43258 -0.36452 0.16422 1 1 P 1S 0.06292 0.00000 0.03235 0.00000 0.00000 2 2S -0.24090 0.00000 -0.13277 0.00000 0.00000 3 3S 0.43234 0.00000 0.22621 0.00000 0.00000 4 4S 0.35968 0.00000 0.42805 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 -0.23632 0.00000 6 5PY 0.00000 -0.17175 0.00000 0.00000 -0.13372 7 5PZ 0.05021 0.00000 -0.18872 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.54003 0.00000 9 6PY 0.00000 0.36638 0.00000 0.00000 0.25415 10 6PZ -0.09041 0.00000 0.41293 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.58489 0.00000 12 7PY 0.00000 0.20840 0.00000 0.00000 1.26293 13 7PZ -0.02967 0.00000 0.34881 0.00000 0.00000 14 8D 0 0.01036 0.00000 -0.03036 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 -0.02139 0.00000 16 8D-1 0.00000 -0.09808 0.00000 0.00000 0.10021 17 8D+2 -0.01704 0.00000 0.03532 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.20777 0.31241 -0.19569 0.00000 -0.17501 20 2S 0.04721 0.17755 -0.12521 0.00000 -1.06122 21 3PX 0.00000 0.00000 0.00000 0.01300 0.00000 22 3PY -0.01713 -0.00854 0.01080 0.00000 0.00960 23 3PZ 0.01555 0.01626 -0.00119 0.00000 0.00044 24 3 H 1S 0.20777 -0.31241 -0.19569 0.00000 0.17501 25 2S 0.04721 -0.17755 -0.12521 0.00000 1.06122 26 3PX 0.00000 0.00000 0.00000 0.01300 0.00000 27 3PY 0.01713 -0.00854 -0.01080 0.00000 0.00960 28 3PZ 0.01555 -0.01626 -0.00119 0.00000 -0.00044 11 12 13 14 15 (A1)--V (B2)--V (A1)--V (A1)--V (B1)--V Eigenvalues -- 0.17334 0.45202 0.47215 0.57838 0.58145 1 1 P 1S 0.02808 0.00000 0.01324 -0.07023 0.00000 2 2S -0.16540 0.00000 0.09819 -0.15566 0.00000 3 3S 0.12047 0.00000 0.38173 -1.35971 0.00000 4 4S 1.64080 0.00000 -0.47134 1.73178 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.30167 6 5PY 0.00000 0.12685 0.00000 0.00000 0.00000 7 5PZ 0.09828 0.00000 0.06028 0.21681 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 1.26265 9 6PY 0.00000 -0.55752 0.00000 0.00000 0.00000 10 6PZ -0.19208 0.00000 -0.34680 -0.87515 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -1.18563 12 7PY 0.00000 0.24122 0.00000 0.00000 0.00000 13 7PZ -1.20355 0.00000 0.65831 0.57023 0.00000 14 8D 0 -0.00162 0.00000 0.18826 0.01684 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.09046 16 8D-1 0.00000 0.39080 0.00000 0.00000 0.00000 17 8D+2 0.03956 0.00000 -0.50096 0.19903 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S -0.06695 -0.45648 0.51440 0.00042 0.00000 20 2S -1.35583 0.97568 -0.29052 -0.28536 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.03165 22 3PY 0.00508 -0.00422 0.01910 -0.02359 0.00000 23 3PZ -0.00584 0.01151 0.00981 -0.01629 0.00000 24 3 H 1S -0.06695 0.45648 0.51440 0.00042 0.00000 25 2S -1.35583 -0.97568 -0.29052 -0.28536 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.03165 27 3PY -0.00508 -0.00422 -0.01910 0.02359 0.00000 28 3PZ -0.00584 -0.01151 0.00981 -0.01629 0.00000 16 17 18 19 20 (A1)--V (A2)--V (B1)--V (B2)--V (A1)--V Eigenvalues -- 0.62377 0.63043 0.63118 0.71631 0.76207 1 1 P 1S 0.01268 0.00000 0.00000 0.00000 -0.07925 2 2S 0.03449 0.00000 0.00000 0.00000 -0.26220 3 3S 0.25702 0.00000 0.00000 0.00000 -1.67974 4 4S -0.38527 0.00000 0.00000 0.00000 3.34434 5 5PX 0.00000 0.00000 -0.04214 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.27794 0.00000 7 5PZ -0.02026 0.00000 0.00000 0.00000 -0.21016 8 6PX 0.00000 0.00000 0.15825 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 -1.15648 0.00000 10 6PZ 0.05942 0.00000 0.00000 0.00000 0.89268 11 7PX 0.00000 0.00000 -0.08161 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 1.76420 0.00000 13 7PZ 0.08976 0.00000 0.00000 0.00000 -1.70840 14 8D 0 0.84529 0.00000 0.00000 0.00000 0.16023 15 8D+1 0.00000 0.00000 0.95080 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 -0.51489 0.00000 17 8D+2 0.32629 0.00000 0.00000 0.00000 -0.21402 18 8D-2 0.00000 0.94899 0.00000 0.00000 0.00000 19 2 H 1S 0.00047 0.00000 0.00000 0.26296 0.32137 20 2S 0.10145 0.00000 0.00000 -1.22789 -1.51911 21 3PX 0.00000 0.09476 -0.08387 0.00000 0.00000 22 3PY -0.08228 0.00000 0.00000 0.05627 0.09879 23 3PZ -0.08513 0.00000 0.00000 -0.08979 -0.07645 24 3 H 1S 0.00047 0.00000 0.00000 -0.26296 0.32137 25 2S 0.10145 0.00000 0.00000 1.22789 -1.51911 26 3PX 0.00000 -0.09476 -0.08387 0.00000 0.00000 27 3PY 0.08228 0.00000 0.00000 0.05627 -0.09879 28 3PZ -0.08513 0.00000 0.00000 0.08979 -0.07645 21 22 23 24 25 (A1)--V (B2)--V (B2)--V (A2)--V (B1)--V Eigenvalues -- 0.98676 1.15604 1.59796 1.62759 1.72270 1 1 P 1S -0.01871 0.00000 0.00000 0.00000 0.00000 2 2S -0.18741 0.00000 0.00000 0.00000 0.00000 3 3S -0.62470 0.00000 0.00000 0.00000 0.00000 4 4S 1.36082 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.03576 6 5PY 0.00000 0.05955 0.01388 0.00000 0.00000 7 5PZ 0.04226 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.08734 9 6PY 0.00000 -0.17419 0.02841 0.00000 0.00000 10 6PZ -0.06224 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.24306 12 7PY 0.00000 -0.16350 -0.24432 0.00000 0.00000 13 7PZ -0.69582 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.33240 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.45177 16 8D-1 0.00000 1.01257 0.07853 0.00000 0.00000 17 8D+2 -0.85909 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 -0.46318 0.00000 19 2 H 1S -0.80732 0.88396 0.17348 0.00000 0.00000 20 2S -0.12895 -0.41745 -0.09646 0.00000 0.00000 21 3PX 0.00000 0.00000 0.00000 0.74231 0.76951 22 3PY -0.06861 -0.02303 0.60013 0.00000 0.00000 23 3PZ -0.01506 -0.14079 0.40844 0.00000 0.00000 24 3 H 1S -0.80732 -0.88396 -0.17348 0.00000 0.00000 25 2S -0.12895 0.41745 0.09646 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 -0.74231 0.76951 27 3PY 0.06861 -0.02303 0.60013 0.00000 0.00000 28 3PZ -0.01506 0.14079 -0.40844 0.00000 0.00000 26 27 28 (A1)--V (A1)--V (B2)--V Eigenvalues -- 1.81373 2.25940 2.28670 1 1 P 1S -0.01248 0.02999 0.00000 2 2S -0.03188 -0.13540 0.00000 3 3S -0.26621 0.30766 0.00000 4 4S 0.27521 1.19157 0.00000 5 5PX 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.18064 7 5PZ -0.00408 0.16070 0.00000 8 6PX 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 -0.90400 10 6PZ 0.11867 -0.80060 0.00000 11 7PX 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 -0.52166 13 7PZ -0.36474 -0.50085 0.00000 14 8D 0 0.55774 0.39887 0.00000 15 8D+1 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 1.10463 17 8D+2 0.29272 -0.42757 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 2 H 1S -0.09884 -0.44603 0.56734 20 2S -0.03115 -0.58124 0.56284 21 3PX 0.00000 0.00000 0.00000 22 3PY 0.39439 0.84542 -0.65068 23 3PZ 0.68654 -0.52303 0.83720 24 3 H 1S -0.09884 -0.44603 -0.56734 25 2S -0.03115 -0.58124 -0.56284 26 3PX 0.00000 0.00000 0.00000 27 3PY -0.39439 -0.84542 -0.65068 28 3PZ 0.68654 -0.52303 -0.83720 Alpha Density Matrix: 1 2 3 4 5 1 1 P 1S 1.08016 2 2S -0.30281 1.14544 3 3S 0.02613 -0.09930 0.23923 4 4S 0.04017 -0.15957 0.25180 0.31284 5 5PX 0.00000 0.00000 0.00000 0.00000 1.04454 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.00324 0.01361 -0.02310 -0.06075 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.10962 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00821 -0.03529 0.05421 0.14430 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.14012 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00865 -0.03588 0.06619 0.13858 0.00000 14 8D 0 -0.00034 0.00158 -0.00239 -0.00927 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00471 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00011 -0.00078 0.00062 0.00900 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00688 -0.02479 0.04554 -0.00902 0.00000 20 2S -0.00189 0.00876 -0.00780 -0.03667 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00317 22 3PY -0.00083 0.00322 -0.00495 -0.00155 0.00000 23 3PZ 0.00104 -0.00413 0.00644 0.00509 0.00000 24 3 H 1S 0.00688 -0.02479 0.04554 -0.00902 0.00000 25 2S -0.00189 0.00876 -0.00780 -0.03667 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00317 27 3PY 0.00083 -0.00322 0.00495 0.00155 0.00000 28 3PZ 0.00104 -0.00413 0.00644 0.00509 0.00000 6 7 8 9 10 6 5PY 1.01824 7 5PZ 0.00000 1.02751 8 6PX 0.00000 0.00000 0.29196 9 6PY -0.04495 0.00000 0.00000 0.13456 10 6PZ 0.00000 -0.06557 0.00000 0.00000 0.17898 11 7PX 0.00000 0.00000 0.31583 0.00000 0.00000 12 7PY -0.03825 0.00000 0.00000 0.07631 0.00000 13 7PZ 0.00000 -0.06977 0.00000 0.00000 0.14666 14 8D 0 0.00000 0.00581 0.00000 0.00000 -0.01348 15 8D+1 0.00000 0.00000 -0.01156 0.00000 0.00000 16 8D-1 0.01608 0.00000 0.00000 -0.03595 0.00000 17 8D+2 0.00000 -0.00750 0.00000 0.00000 0.01613 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S -0.05374 0.04712 0.00000 0.11446 -0.09959 20 2S -0.02988 0.02518 0.00000 0.06506 -0.05599 21 3PX 0.00000 0.00000 0.00702 0.00000 0.00000 22 3PY 0.00140 -0.00284 0.00000 -0.00313 0.00601 23 3PZ -0.00277 0.00075 0.00000 0.00596 -0.00190 24 3 H 1S 0.05374 0.04712 0.00000 -0.11446 -0.09959 25 2S 0.02988 0.02518 0.00000 -0.06506 -0.05599 26 3PX 0.00000 0.00000 0.00702 0.00000 0.00000 27 3PY 0.00140 0.00284 0.00000 -0.00313 -0.00601 28 3PZ 0.00277 0.00075 0.00000 -0.00596 -0.00190 11 12 13 14 15 11 7PX 0.34210 12 7PY 0.00000 0.04344 13 7PZ 0.00000 0.00000 0.12256 14 8D 0 0.00000 0.00000 -0.01090 0.00103 15 8D+1 -0.01251 0.00000 0.00000 0.00000 0.00046 16 8D-1 0.00000 -0.02044 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.01283 -0.00125 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.06511 -0.07442 0.00809 0.00000 20 2S 0.00000 0.03700 -0.04506 0.00429 0.00000 21 3PX 0.00761 0.00000 0.00000 0.00000 -0.00028 22 3PY 0.00000 -0.00178 0.00428 -0.00051 0.00000 23 3PZ 0.00000 0.00339 -0.00088 0.00020 0.00000 24 3 H 1S 0.00000 -0.06511 -0.07442 0.00809 0.00000 25 2S 0.00000 -0.03700 -0.04506 0.00429 0.00000 26 3PX 0.00761 0.00000 0.00000 0.00000 -0.00028 27 3PY 0.00000 -0.00178 -0.00428 0.00051 0.00000 28 3PZ 0.00000 -0.00339 -0.00088 0.00020 0.00000 16 17 18 19 20 16 8D-1 0.00962 17 8D+2 0.00000 0.00154 18 8D-2 0.00000 0.00000 0.00000 19 2 H 1S -0.03064 -0.01045 0.00000 0.17906 20 2S -0.01742 -0.00523 0.00000 0.08978 0.04944 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00084 0.00067 0.00000 -0.00834 -0.00368 23 3PZ -0.00159 -0.00031 0.00000 0.00854 0.00377 24 3 H 1S 0.03064 -0.01045 0.00000 -0.01613 -0.02116 25 2S 0.01742 -0.00523 0.00000 -0.02116 -0.01361 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00084 -0.00067 0.00000 0.00300 0.00064 28 3PZ 0.00159 -0.00031 0.00000 -0.00162 -0.00201 21 22 23 24 25 21 3PX 0.00017 22 3PY 0.00000 0.00048 23 3PZ 0.00000 -0.00042 0.00051 24 3 H 1S 0.00000 -0.00300 -0.00162 0.17906 25 2S 0.00000 -0.00064 -0.00201 0.08978 0.04944 26 3PX 0.00017 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.00034 0.00014 0.00834 0.00368 28 3PZ 0.00000 -0.00014 -0.00002 0.00854 0.00377 26 27 28 26 3PX 0.00017 27 3PY 0.00000 0.00048 28 3PZ 0.00000 0.00042 0.00051 Beta Density Matrix: 1 2 3 4 5 1 1 P 1S 1.08016 2 2S -0.30281 1.14544 3 3S 0.02613 -0.09930 0.23923 4 4S 0.04017 -0.15957 0.25180 0.31284 5 5PX 0.00000 0.00000 0.00000 0.00000 0.98870 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.00324 0.01361 -0.02310 -0.06075 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01800 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00821 -0.03529 0.05421 0.14430 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00190 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00865 -0.03588 0.06619 0.13858 0.00000 14 8D 0 -0.00034 0.00158 -0.00239 -0.00927 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00035 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00011 -0.00078 0.00062 0.00900 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00688 -0.02479 0.04554 -0.00902 0.00000 20 2S -0.00189 0.00876 -0.00780 -0.03667 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00010 22 3PY -0.00083 0.00322 -0.00495 -0.00155 0.00000 23 3PZ 0.00104 -0.00413 0.00644 0.00509 0.00000 24 3 H 1S 0.00688 -0.02479 0.04554 -0.00902 0.00000 25 2S -0.00189 0.00876 -0.00780 -0.03667 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00010 27 3PY 0.00083 -0.00322 0.00495 0.00155 0.00000 28 3PZ 0.00104 -0.00413 0.00644 0.00509 0.00000 6 7 8 9 10 6 5PY 1.01824 7 5PZ 0.00000 1.02751 8 6PX 0.00000 0.00000 0.00033 9 6PY -0.04495 0.00000 0.00000 0.13456 10 6PZ 0.00000 -0.06557 0.00000 0.00000 0.17898 11 7PX 0.00000 0.00000 -0.00003 0.00000 0.00000 12 7PY -0.03825 0.00000 0.00000 0.07631 0.00000 13 7PZ 0.00000 -0.06977 0.00000 0.00000 0.14666 14 8D 0 0.00000 0.00581 0.00000 0.00000 -0.01348 15 8D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 16 8D-1 0.01608 0.00000 0.00000 -0.03595 0.00000 17 8D+2 0.00000 -0.00750 0.00000 0.00000 0.01613 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S -0.05374 0.04712 0.00000 0.11446 -0.09959 20 2S -0.02988 0.02518 0.00000 0.06506 -0.05599 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00140 -0.00284 0.00000 -0.00313 0.00601 23 3PZ -0.00277 0.00075 0.00000 0.00596 -0.00190 24 3 H 1S 0.05374 0.04712 0.00000 -0.11446 -0.09959 25 2S 0.02988 0.02518 0.00000 -0.06506 -0.05599 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00140 0.00284 0.00000 -0.00313 -0.00601 28 3PZ 0.00277 0.00075 0.00000 -0.00596 -0.00190 11 12 13 14 15 11 7PX 0.00000 12 7PY 0.00000 0.04344 13 7PZ 0.00000 0.00000 0.12256 14 8D 0 0.00000 0.00000 -0.01090 0.00103 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 -0.02044 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.01283 -0.00125 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.06511 -0.07442 0.00809 0.00000 20 2S 0.00000 0.03700 -0.04506 0.00429 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 -0.00178 0.00428 -0.00051 0.00000 23 3PZ 0.00000 0.00339 -0.00088 0.00020 0.00000 24 3 H 1S 0.00000 -0.06511 -0.07442 0.00809 0.00000 25 2S 0.00000 -0.03700 -0.04506 0.00429 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.00178 -0.00428 0.00051 0.00000 28 3PZ 0.00000 -0.00339 -0.00088 0.00020 0.00000 16 17 18 19 20 16 8D-1 0.00962 17 8D+2 0.00000 0.00154 18 8D-2 0.00000 0.00000 0.00000 19 2 H 1S -0.03064 -0.01045 0.00000 0.17906 20 2S -0.01742 -0.00523 0.00000 0.08978 0.04944 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00084 0.00067 0.00000 -0.00834 -0.00368 23 3PZ -0.00159 -0.00031 0.00000 0.00854 0.00377 24 3 H 1S 0.03064 -0.01045 0.00000 -0.01613 -0.02116 25 2S 0.01742 -0.00523 0.00000 -0.02116 -0.01361 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00084 -0.00067 0.00000 0.00300 0.00064 28 3PZ 0.00159 -0.00031 0.00000 -0.00162 -0.00201 21 22 23 24 25 21 3PX 0.00000 22 3PY 0.00000 0.00048 23 3PZ 0.00000 -0.00042 0.00051 24 3 H 1S 0.00000 -0.00300 -0.00162 0.17906 25 2S 0.00000 -0.00064 -0.00201 0.08978 0.04944 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.00034 0.00014 0.00834 0.00368 28 3PZ 0.00000 -0.00014 -0.00002 0.00854 0.00377 26 27 28 26 3PX 0.00000 27 3PY 0.00000 0.00048 28 3PZ 0.00000 0.00042 0.00051 Full Mulliken population analysis: 1 2 3 4 5 1 1 P 1S 2.16032 2 2S -0.16145 2.29088 3 3S -0.00200 -0.03520 0.47846 4 4S 0.00321 -0.09045 0.42832 0.62568 5 5PX 0.00000 0.00000 0.00000 0.00000 2.03324 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 -0.02891 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 -0.01266 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 0.00005 -0.00168 0.02197 -0.00606 0.00000 20 2S -0.00006 0.00213 -0.00709 -0.04696 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 22 3PY 0.00000 -0.00023 0.00189 0.00041 0.00000 23 3PZ 0.00001 -0.00028 0.00239 0.00130 0.00000 24 3 H 1S 0.00005 -0.00168 0.02197 -0.00606 0.00000 25 2S -0.00006 0.00213 -0.00709 -0.04696 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 27 3PY 0.00000 -0.00023 0.00189 0.00041 0.00000 28 3PZ 0.00001 -0.00028 0.00239 0.00130 0.00000 6 7 8 9 10 6 5PY 2.03648 7 5PZ 0.00000 2.05501 8 6PX 0.00000 0.00000 0.29229 9 6PY -0.02836 0.00000 0.00000 0.26912 10 6PZ 0.00000 -0.04137 0.00000 0.00000 0.35795 11 7PX 0.00000 0.00000 0.20247 0.00000 0.00000 12 7PY -0.00682 0.00000 0.00000 0.09785 0.00000 13 7PZ 0.00000 -0.01243 0.00000 0.00000 0.18807 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 -0.00260 -0.00222 0.00000 0.05760 0.04875 20 2S -0.00160 -0.00131 0.00000 0.02909 0.02435 21 3PX 0.00000 0.00000 0.00095 0.00000 0.00000 22 3PY -0.00008 -0.00020 0.00000 0.00079 0.00305 23 3PZ -0.00020 -0.00004 0.00000 0.00302 0.00042 24 3 H 1S -0.00260 -0.00222 0.00000 0.05760 0.04875 25 2S -0.00160 -0.00131 0.00000 0.02909 0.02435 26 3PX 0.00000 0.00000 0.00095 0.00000 0.00000 27 3PY -0.00008 -0.00020 0.00000 0.00079 0.00305 28 3PZ -0.00020 -0.00004 0.00000 0.00302 0.00042 11 12 13 14 15 11 7PX 0.34211 12 7PY 0.00000 0.08688 13 7PZ 0.00000 0.00000 0.24512 14 8D 0 0.00000 0.00000 0.00000 0.00206 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00046 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 0.04709 0.05235 0.00153 0.00000 20 2S 0.00000 0.03226 0.03821 0.00031 0.00000 21 3PX 0.00146 0.00000 0.00000 0.00000 0.00006 22 3PY 0.00000 -0.00016 0.00121 0.00024 0.00000 23 3PZ 0.00000 0.00096 -0.00009 -0.00006 0.00000 24 3 H 1S 0.00000 0.04709 0.05235 0.00153 0.00000 25 2S 0.00000 0.03226 0.03821 0.00031 0.00000 26 3PX 0.00146 0.00000 0.00000 0.00000 0.00006 27 3PY 0.00000 -0.00016 0.00121 0.00024 0.00000 28 3PZ 0.00000 0.00096 -0.00009 -0.00006 0.00000 16 17 18 19 20 16 8D-1 0.01924 17 8D+2 0.00000 0.00308 18 8D-2 0.00000 0.00000 0.00000 19 2 H 1S 0.02187 0.00383 0.00000 0.35812 20 2S 0.00470 0.00073 0.00000 0.12297 0.09889 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00031 -0.00002 0.00000 0.00000 0.00000 23 3PZ 0.00054 0.00012 0.00000 0.00000 0.00000 24 3 H 1S 0.02187 0.00383 0.00000 -0.00081 -0.00673 25 2S 0.00470 0.00073 0.00000 -0.00673 -0.01094 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00031 -0.00002 0.00000 0.00019 0.00015 28 3PZ 0.00054 0.00012 0.00000 0.00000 0.00000 21 22 23 24 25 21 3PX 0.00017 22 3PY 0.00000 0.00097 23 3PZ 0.00000 0.00000 0.00102 24 3 H 1S 0.00000 0.00019 0.00000 0.35812 25 2S 0.00000 0.00015 0.00000 0.12297 0.09889 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00003 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 26 3PX 0.00017 27 3PY 0.00000 0.00097 28 3PZ 0.00000 0.00000 0.00102 Gross orbital populations: Total Alpha Beta Spin 1 1 P 1S 2.00007 1.00004 1.00004 0.00000 2 2S 2.00366 1.00183 1.00183 0.00000 3 3S 0.90789 0.45394 0.45394 0.00000 4 4S 0.86412 0.43206 0.43206 0.00000 5 5PX 1.99162 0.99741 0.99421 0.00321 6 5PY 1.99235 0.99618 0.99618 0.00000 7 5PZ 1.99367 0.99683 0.99683 0.00000 8 6PX 0.46775 0.46177 0.00598 0.45578 9 6PY 0.51961 0.25980 0.25980 0.00000 10 6PZ 0.65779 0.32890 0.32890 0.00000 11 7PX 0.53483 0.53502 -0.00019 0.53521 12 7PY 0.33820 0.16910 0.16910 0.00000 13 7PZ 0.60413 0.30206 0.30206 0.00000 14 8D 0 0.00610 0.00305 0.00305 0.00000 15 8D+1 0.00058 0.00058 0.00000 0.00058 16 8D-1 0.07409 0.03704 0.03704 0.00000 17 8D+2 0.01240 0.00620 0.00620 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.71622 0.35811 0.35811 0.00000 20 2S 0.27908 0.13954 0.13954 0.00000 21 3PX 0.00261 0.00261 0.00000 0.00261 22 3PY 0.00855 0.00427 0.00427 0.00000 23 3PZ 0.00911 0.00455 0.00455 0.00000 24 3 H 1S 0.71622 0.35811 0.35811 0.00000 25 2S 0.27908 0.13954 0.13954 0.00000 26 3PX 0.00261 0.00261 0.00000 0.00261 27 3PY 0.00855 0.00427 0.00427 0.00000 28 3PZ 0.00911 0.00455 0.00455 0.00000 Condensed to atoms (all electrons): 1 2 3 1 P 14.298911 0.334972 0.334972 2 H 0.334972 0.705097 -0.024496 3 H 0.334972 -0.024496 0.705097 Atomic-Atomic Spin Densities. 1 2 3 1 P 0.989900 0.002440 0.002440 2 H 0.002440 0.000169 0.000001 3 H 0.002440 0.000001 0.000169 Mulliken charges and spin densities: 1 2 1 P 0.031146 0.994780 2 H -0.015573 0.002610 3 H -0.015573 0.002610 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 P 0.000000 1.000000 Electronic spatial extent (au): = 46.9777 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7204 Tot= 0.7204 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9587 YY= -14.1168 ZZ= -15.6701 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0435 YY= 0.7984 ZZ= -0.7549 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2591 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3934 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0592 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21.3415 YYYY= -30.4806 ZZZZ= -33.1434 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.8341 XXZZ= -9.2695 YYZZ= -9.8853 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.138424588818D+01 E-N=-8.371701758399D+02 KE= 3.418022874700D+02 Symmetry A1 KE= 2.793798623968D+02 Symmetry A2 KE= 1.136743577344D-34 Symmetry B1 KE= 3.085913571752D+01 Symmetry B2 KE= 3.156328935577D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -79.961959 106.214427 2 (A1)--O -7.503524 15.862815 3 (B2)--O -5.407525 14.771827 4 (A1)--O -5.394172 14.780631 5 (B1)--O -5.393031 14.771285 6 (A1)--O -0.851488 1.500112 7 (B2)--O -0.523244 1.009818 8 (A1)--O -0.432575 1.331946 9 (B1)--O -0.364518 1.316565 10 (B2)--V 0.164223 0.787964 11 (A1)--V 0.173342 0.842627 12 (B2)--V 0.452023 1.065752 13 (A1)--V 0.472149 1.071268 14 (A1)--V 0.578380 2.214506 15 (B1)--V 0.581449 2.309581 16 (A1)--V 0.623766 1.274326 17 (A2)--V 0.630428 1.277160 18 (B1)--V 0.631176 1.306437 19 (B2)--V 0.716314 2.345632 20 (A1)--V 0.762072 2.514832 21 (A1)--V 0.986762 1.760429 22 (B2)--V 1.156040 2.012938 23 (B2)--V 1.597964 1.990677 24 (A2)--V 1.627589 2.030853 25 (B1)--V 1.722704 2.139207 26 (A1)--V 1.813731 2.250927 27 (A1)--V 2.259396 3.436326 28 (B2)--V 2.286702 3.312300 Total kinetic energy from orbitals= 3.431188528131D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 P(31) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 2.523917 -1.261984 -1.261933 2 Atom 0.005477 -0.001119 -0.004358 3 Atom 0.005477 -0.001119 -0.004358 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.027105 3 Atom 0.000000 0.000000 0.027105 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.2620 -272.820 -97.349 -91.003 0.0000 1.0000 0.0000 1 P(31) Bbb -1.2619 -272.810 -97.345 -90.999 0.0000 0.0000 1.0000 Bcc 2.5239 545.630 194.694 182.003 1.0000 0.0000 0.0000 Baa -0.0299 -15.949 -5.691 -5.320 0.0000 0.6857 0.7279 2 H(1) Bbb 0.0055 2.922 1.043 0.975 1.0000 0.0000 0.0000 Bcc 0.0244 13.026 4.648 4.345 0.0000 0.7279 -0.6857 Baa -0.0299 -15.949 -5.691 -5.320 0.0000 -0.6857 0.7279 3 H(1) Bbb 0.0055 2.922 1.043 0.975 1.0000 0.0000 0.0000 Bcc 0.0244 13.026 4.648 4.345 0.0000 0.7279 0.6857 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 13:54:12 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\H2P1(2)\LOOS\27-Mar-201 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2 \\0,2\P\X,1,1.\H,1,1.42692167,2,45.79311753\H,1,1.42692167,2,45.793117 53,3,180.,0\\Version=ES64L-G09RevD.01\State=2-B1\HF=-341.8674852\MP2=- 341.9871352\MP3=-342.0082547\PUHF=-341.8674852\PMP2-0=-341.9871352\MP4 SDQ=-342.0116764\CCSD=-342.0122145\CCSD(T)=-342.0153177\RMSD=8.314e-09 \PG=C02V [C2(P1),SGV(H2)]\\@ LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 0 minutes 24.4 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 13:54:12 2019.