Entering Gaussian System, Link 0=g09 Input=H2S.inp Output=H2S.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2739.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2740. 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 13:38:44 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S X 1 1. H 1 R 2 A H 1 R 2 A 3 180. 0 Variables: R 1.34532 A 46.20926 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= 32 1 1 AtmWgt= 31.9720718 1.0078250 1.0078250 NucSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 AtZNuc= 16.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Mar 27 13:38:44 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 16 0 0.000000 0.000000 0.000000 2 1 0 0.971148 0.000000 0.930996 3 1 0 -0.971148 0.000000 0.930996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.345318 0.000000 3 H 1.345318 1.942295 0.000000 Stoichiometry H2S Framework group C2V[C2(S),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 16 0 0.000000 0.000000 0.103444 2 1 0 0.000000 0.971148 -0.827552 3 1 0 0.000000 -0.971148 -0.827552 --------------------------------------------------------------------- Rotational constants (GHZ): 307.5089473 265.8468824 142.5821291 Leave Link 202 at Wed Mar 27 13:38:44 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 S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.195480818068 0.1108000000D+06 0.2473264502D-03 0.1661000000D+05 0.1917849609D-02 0.3781000000D+04 0.9949164926D-02 0.1071000000D+04 0.4024606574D-01 0.3498000000D+03 0.1284272288D+00 0.1263000000D+03 0.3030281224D+00 0.4926000000D+02 0.4205361301D+00 0.2016000000D+02 0.2302228118D+00 0.5720000000D+01 0.2021310901D-01 Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.195480818068 0.3781000000D+04 -0.5704258203D-04 0.1071000000D+04 -0.1860388020D-03 0.3498000000D+03 -0.3427009259D-02 0.1263000000D+03 -0.1562304640D-01 0.4926000000D+02 -0.8130386109D-01 0.2016000000D+02 -0.5831059483D-01 0.5720000000D+01 0.5046764331D+00 0.2182000000D+01 0.5994579212D+00 Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.195480818068 0.3781000000D+04 -0.7060308248D-05 0.1071000000D+04 0.2628275250D-04 0.1263000000D+03 0.1430252033D-02 0.4926000000D+02 0.4150870042D-02 0.2016000000D+02 0.1071433285D-01 0.5720000000D+01 -0.1137041117D+00 0.2182000000D+01 -0.4134807352D+00 0.4327000000D+00 0.1219112878D+01 Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.195480818068 0.1570000000D+00 0.1000000000D+01 Atom S1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.195480818068 0.3997000000D+03 0.4492098529D-02 0.9419000000D+02 0.3429423432D-01 0.2975000000D+02 0.1448173162D+00 0.1077000000D+02 0.3552755390D+00 0.4119000000D+01 0.4613191954D+00 0.1625000000D+01 0.2056299248D+00 Atom S1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.195480818068 0.9419000000D+02 0.3591120971D-03 0.2975000000D+02 -0.2649934096D-02 0.1077000000D+02 -0.2500977796D-02 0.4119000000D+01 -0.4704960514D-01 0.1625000000D+01 0.1371651777D+00 0.4726000000D+00 0.9235408885D+00 Atom S1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.195480818068 0.1407000000D+00 0.1000000000D+01 Atom S1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.195480818068 0.4790000000D+00 0.1000000000D+01 Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 1.835203005100 -1.563846544547 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 1.835203005100 -1.563846544547 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 1.835203005100 -1.563846544547 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 12 S 3 bf 24 - 24 0.000000000000 -1.835203005100 -1.563846544547 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 -1.835203005100 -1.563846544547 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 14 P 1 bf 26 - 28 0.000000000000 -1.835203005100 -1.563846544547 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 9 beta electrons nuclear repulsion energy 12.8595610991 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 13:38:45 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= 5.56D-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 13:38:45 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 13:38:45 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -398.344209760541 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) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Leave Link 401 at Wed Mar 27 13:38:45 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= -398.676845283009 DIIS: error= 2.49D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -398.676845283009 IErMin= 1 ErrMin= 2.49D-02 ErrMax= 2.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-02 BMatP= 3.58D-02 IDIUse=3 WtCom= 7.51D-01 WtEn= 2.49D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.532 Goal= None Shift= 0.000 GapD= 0.532 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.59D-03 MaxDP=4.84D-02 OVMax= 4.40D-02 Cycle 2 Pass 1 IDiag 1: E= -398.693870668058 Delta-E= -0.017025385048 Rises=F Damp=F DIIS: error= 3.32D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -398.693870668058 IErMin= 2 ErrMin= 3.32D-03 ErrMax= 3.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-04 BMatP= 3.58D-02 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.32D-02 Coeff-Com: -0.182D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.176D-01 0.102D+01 Gap= 0.545 Goal= None Shift= 0.000 RMSDP=1.29D-03 MaxDP=1.67D-02 DE=-1.70D-02 OVMax= 8.43D-03 Cycle 3 Pass 1 IDiag 1: E= -398.694493731983 Delta-E= -0.000623063925 Rises=F Damp=F DIIS: error= 1.22D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -398.694493731983 IErMin= 3 ErrMin= 1.22D-03 ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-05 BMatP= 6.12D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 Coeff-Com: -0.730D-02 0.153D+00 0.854D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.721D-02 0.151D+00 0.856D+00 Gap= 0.539 Goal= None Shift= 0.000 RMSDP=2.63D-04 MaxDP=2.32D-03 DE=-6.23D-04 OVMax= 3.66D-03 Cycle 4 Pass 1 IDiag 1: E= -398.694552590215 Delta-E= -0.000058858232 Rises=F Damp=F DIIS: error= 4.07D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -398.694552590215 IErMin= 4 ErrMin= 4.07D-04 ErrMax= 4.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-06 BMatP= 4.05D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.07D-03 Coeff-Com: 0.213D-02-0.896D-01-0.243D+00 0.133D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.212D-02-0.893D-01-0.242D+00 0.133D+01 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=9.91D-05 MaxDP=6.96D-04 DE=-5.89D-05 OVMax= 1.48D-03 Cycle 5 Pass 1 IDiag 1: E= -398.694559283277 Delta-E= -0.000006693062 Rises=F Damp=F DIIS: error= 4.69D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -398.694559283277 IErMin= 5 ErrMin= 4.69D-05 ErrMax= 4.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-08 BMatP= 2.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-06 0.673D-02 0.140D-01-0.165D+00 0.114D+01 Coeff: 0.348D-06 0.673D-02 0.140D-01-0.165D+00 0.114D+01 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=9.95D-05 DE=-6.69D-06 OVMax= 2.30D-04 Cycle 6 Pass 1 IDiag 1: E= -398.694559391843 Delta-E= -0.000000108566 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -398.694559391843 IErMin= 6 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 3.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.833D-04 0.359D-02 0.115D-01-0.533D-01-0.866D-01 0.112D+01 Coeff: -0.833D-04 0.359D-02 0.115D-01-0.533D-01-0.866D-01 0.112D+01 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=1.92D-05 DE=-1.09D-07 OVMax= 3.70D-05 Cycle 7 Pass 1 IDiag 1: E= -398.694559396192 Delta-E= -0.000000004349 Rises=F Damp=F DIIS: error= 8.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -398.694559396192 IErMin= 7 ErrMin= 8.31D-07 ErrMax= 8.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-11 BMatP= 1.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.733D-05-0.512D-03-0.133D-02 0.931D-02-0.241D-01-0.952D-01 Coeff-Com: 0.111D+01 Coeff: 0.733D-05-0.512D-03-0.133D-02 0.931D-02-0.241D-01-0.952D-01 Coeff: 0.111D+01 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=3.45D-07 MaxDP=2.71D-06 DE=-4.35D-09 OVMax= 4.03D-06 Cycle 8 Pass 1 IDiag 1: E= -398.694559396245 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -398.694559396245 IErMin= 8 ErrMin= 1.04D-07 ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-13 BMatP= 2.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.913D-06 0.698D-04 0.146D-03-0.128D-02 0.517D-02 0.955D-02 Coeff-Com: -0.218D+00 0.120D+01 Coeff: -0.913D-06 0.698D-04 0.146D-03-0.128D-02 0.517D-02 0.955D-02 Coeff: -0.218D+00 0.120D+01 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=5.02D-08 MaxDP=3.86D-07 DE=-5.29D-11 OVMax= 4.10D-07 Cycle 9 Pass 1 IDiag 1: E= -398.694559396245 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.63D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -398.694559396245 IErMin= 9 ErrMin= 1.63D-08 ErrMax= 1.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-15 BMatP= 2.97D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-06-0.106D-04-0.198D-04 0.208D-03-0.111D-02-0.988D-03 Coeff-Com: 0.423D-01-0.331D+00 0.129D+01 Coeff: 0.117D-06-0.106D-04-0.198D-04 0.208D-03-0.111D-02-0.988D-03 Coeff: 0.423D-01-0.331D+00 0.129D+01 Gap= 0.540 Goal= None Shift= 0.000 RMSDP=8.97D-09 MaxDP=7.24D-08 DE=-2.27D-13 OVMax= 8.50D-08 SCF Done: E(ROHF) = -398.694559396 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 3.986485064155D+02 PE=-9.751499944474D+02 EE= 1.649473675365D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 13:38:46 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 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+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 7.05D-06 Largest core mixing into a valence orbital is 5.59D-06 Largest valence mixing into a core orbital is 7.05D-06 Largest core mixing into a valence orbital is 5.59D-06 Range of M.O.s used for correlation: 2 28 NBasis= 28 NAE= 9 NBE= 9 NFC= 1 NFV= 0 NROrb= 27 NOA= 8 NOB= 8 NVA= 19 NVB= 19 Singles contribution to E2= -0.1641273072D-15 Leave Link 801 at Wed Mar 27 13:38:46 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= 33361554 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= 8 LenV= 33361554 LASXX= 15360 LTotXX= 15360 LenRXX= 24984 LTotAB= 9624 MaxLAS= 74520 LenRXY= 0 NonZer= 40344 LenScr= 720896 LnRSAI= 74520 LnScr1= 720896 LExtra= 0 Total= 1541296 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6632086730D-02 E2= -0.1665853871D-01 alpha-beta T2 = 0.4665846616D-01 E2= -0.1185717402D+00 beta-beta T2 = 0.6632086730D-02 E2= -0.1665853871D-01 ANorm= 0.1029525444D+01 E2 = -0.1518888176D+00 EUMP2 = -0.39884644821387D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.39869455940D+03 E(PMP2)= -0.39884644821D+03 Leave Link 804 at Wed Mar 27 13:38:47 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= 184 NAB= 64 NAA= 28 NBB= 28. DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. MP4(R+Q)= 0.22483682D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.8049265D-02 conv= 1.00D-05. RLE energy= -0.1488558297 E3= -0.19388896D-01 EROMP3= -0.39886583711D+03 E4(SDQ)= -0.20640896D-02 ROMP4(SDQ)= -0.39886790120D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.14879403 E(Corr)= -398.84335343 NORM(A)= 0.10282283D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 2.0161882D-01 conv= 1.00D-05. RLE energy= -0.1518168206 DE(Corr)= -0.16785903 E(CORR)= -398.86241843 Delta=-1.91D-02 NORM(A)= 0.10294459D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.7800978D-01 conv= 1.00D-05. RLE energy= -0.1619327063 DE(Corr)= -0.16849968 E(CORR)= -398.86305908 Delta=-6.41D-04 NORM(A)= 0.10341835D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 9.7021179D-02 conv= 1.00D-05. RLE energy= -0.1702776501 DE(Corr)= -0.17086166 E(CORR)= -398.86542105 Delta=-2.36D-03 NORM(A)= 0.10387833D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 2.7669506D-02 conv= 1.00D-05. RLE energy= -0.1737439622 DE(Corr)= -0.17287558 E(CORR)= -398.86743498 Delta=-2.01D-03 NORM(A)= 0.10408407D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 8.9463607D-04 conv= 1.00D-05. RLE energy= -0.1736518416 DE(Corr)= -0.17367708 E(CORR)= -398.86823648 Delta=-8.02D-04 NORM(A)= 0.10407886D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.7332992D-04 conv= 1.00D-05. RLE energy= -0.1736581578 DE(Corr)= -0.17365640 E(CORR)= -398.86821579 Delta= 2.07D-05 NORM(A)= 0.10407935D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 4.5765518D-05 conv= 1.00D-05. RLE energy= -0.1736583144 DE(Corr)= -0.17365786 E(CORR)= -398.86821725 Delta=-1.46D-06 NORM(A)= 0.10407939D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.1973814D-05 conv= 1.00D-05. RLE energy= -0.1736578796 DE(Corr)= -0.17365797 E(CORR)= -398.86821737 Delta=-1.15D-07 NORM(A)= 0.10407936D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 3.1876367D-06 conv= 1.00D-05. RLE energy= -0.1736578585 DE(Corr)= -0.17365787 E(CORR)= -398.86821727 Delta= 9.92D-08 NORM(A)= 0.10407936D+01 CI/CC converged in 10 iterations to DelEn= 9.92D-08 Conv= 1.00D-07 ErrA1= 3.19D-06 Conv= 1.00D-05 Largest amplitude= 5.15D-02 Time for triples= 18.30 seconds. T4(CCSD)= -0.36140941D-02 T5(CCSD)= 0.54048041D-04 CCSD(T)= -0.39887177732D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 13:39:24 2019, MaxMem= 33554432 cpu: 23.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -91.96353 -8.96563 -6.64769 -6.64655 -6.64391 Alpha occ. eigenvalues -- -0.97729 -0.58353 -0.49508 -0.38017 Alpha virt. eigenvalues -- 0.16013 0.17130 0.45922 0.55341 0.69283 Alpha virt. eigenvalues -- 0.69858 0.73786 0.77613 0.78791 0.79954 Alpha virt. eigenvalues -- 0.86664 1.17017 1.25916 1.61159 1.64556 Alpha virt. eigenvalues -- 1.74753 1.82429 2.32126 2.40015 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -91.96353 -8.96563 -6.64769 -6.64655 -6.64391 1 1 S 1S 1.00126 -0.27498 0.00000 -0.00200 0.00000 2 2S -0.00445 1.03552 0.00000 0.00732 0.00000 3 3S 0.00080 0.03546 0.00000 -0.00151 0.00000 4 4S -0.00054 -0.01398 0.00000 0.00114 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99692 6 5PY 0.00000 0.00000 0.99609 0.00000 0.00000 7 5PZ -0.00006 -0.00640 0.00000 0.99635 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00920 9 6PY 0.00000 0.00000 0.01182 0.00000 0.00000 10 6PZ -0.00004 -0.00225 0.00000 0.01086 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00006 12 7PY 0.00000 0.00000 -0.00096 0.00000 0.00000 13 7PZ 0.00008 0.00242 0.00000 -0.00087 0.00000 14 8D 0 0.00001 0.00019 0.00000 -0.00041 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00030 16 8D-1 0.00000 0.00000 -0.00065 0.00000 0.00000 17 8D+2 -0.00002 -0.00047 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S -0.00003 -0.00051 0.00012 -0.00039 0.00000 20 2S 0.00010 0.00258 0.00022 -0.00030 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 22 3PY 0.00004 0.00065 -0.00001 0.00009 0.00000 23 3PZ -0.00004 -0.00065 0.00003 -0.00020 0.00000 24 3 H 1S -0.00003 -0.00051 -0.00012 -0.00039 0.00000 25 2S 0.00010 0.00258 -0.00022 -0.00030 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 27 3PY -0.00004 -0.00065 -0.00001 -0.00009 0.00000 28 3PZ -0.00004 -0.00065 -0.00003 -0.00020 0.00000 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (B1)--O (A1)--V Eigenvalues -- -0.97729 -0.58353 -0.49508 -0.38017 0.16013 1 1 S 1S 0.07048 0.00000 0.02927 0.00000 0.02535 2 2S -0.26176 0.00000 -0.11659 0.00000 -0.16823 3 3S 0.44539 0.00000 0.18903 0.00000 0.06420 4 4S 0.41329 0.00000 0.36848 0.00000 1.43435 5 5PX 0.00000 0.00000 0.00000 -0.24739 0.00000 6 5PY 0.00000 -0.19110 0.00000 0.00000 0.00000 7 5PZ 0.04162 0.00000 -0.20843 0.00000 0.10081 8 6PX 0.00000 0.00000 0.00000 0.57053 0.00000 9 6PY 0.00000 0.41685 0.00000 0.00000 0.00000 10 6PZ -0.07381 0.00000 0.46358 0.00000 -0.21255 11 7PX 0.00000 0.00000 0.00000 0.56054 0.00000 12 7PY 0.00000 0.22872 0.00000 0.00000 0.00000 13 7PZ -0.01775 0.00000 0.34800 0.00000 -0.93043 14 8D 0 0.00611 0.00000 -0.02821 0.00000 0.00633 15 8D+1 0.00000 0.00000 0.00000 -0.02027 0.00000 16 8D-1 0.00000 -0.08643 0.00000 0.00000 0.00000 17 8D+2 -0.01060 0.00000 0.02933 0.00000 0.01855 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.18288 0.31390 -0.21590 0.00000 -0.07824 20 2S 0.02503 0.13298 -0.08964 0.00000 -1.16473 21 3PX 0.00000 0.00000 0.00000 0.02028 0.00000 22 3PY -0.02004 -0.01076 0.01739 0.00000 0.00550 23 3PZ 0.01716 0.02077 -0.00317 0.00000 -0.00707 24 3 H 1S 0.18288 -0.31390 -0.21590 0.00000 -0.07824 25 2S 0.02503 -0.13298 -0.08964 0.00000 -1.16473 26 3PX 0.00000 0.00000 0.00000 0.02028 0.00000 27 3PY 0.02004 -0.01076 -0.01739 0.00000 -0.00550 28 3PZ 0.01716 -0.02077 -0.00317 0.00000 -0.00707 11 12 13 14 15 (B2)--V (B2)--V (A1)--V (A1)--V (B1)--V Eigenvalues -- 0.17130 0.45922 0.55341 0.69283 0.69858 1 1 S 1S 0.00000 0.00000 -0.01171 0.04427 0.00000 2 2S 0.00000 0.00000 0.05706 0.07490 0.00000 3 3S 0.00000 0.00000 -0.06424 0.73155 0.00000 4 4S 0.00000 0.00000 0.04159 -0.57661 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.31002 6 5PY -0.14613 0.06637 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.02139 -0.26787 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 1.23849 9 6PY 0.30265 -0.31415 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 -0.18818 1.04481 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -1.17673 12 7PY 1.14517 0.23664 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.57005 -1.03800 0.00000 14 8D 0 0.00000 0.00000 0.12779 -0.10054 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.05472 16 8D-1 0.09730 0.36211 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 -0.45023 -0.26128 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S -0.18873 -0.56779 0.66982 0.11591 0.00000 20 2S -1.11941 0.97492 -0.43240 -0.19808 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.03036 22 3PY 0.00718 -0.00048 0.05041 0.09370 0.00000 23 3PZ 0.00460 0.01951 0.01160 0.00744 0.00000 24 3 H 1S 0.18873 0.56779 0.66982 0.11591 0.00000 25 2S 1.11941 -0.97492 -0.43240 -0.19808 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.03036 27 3PY 0.00718 -0.00048 -0.05041 -0.09370 0.00000 28 3PZ -0.00460 -0.01951 0.01160 0.00744 0.00000 16 17 18 19 20 (A1)--V (A2)--V (B1)--V (B2)--V (A1)--V Eigenvalues -- 0.73786 0.77613 0.78791 0.79954 0.86664 1 1 S 1S 0.01123 0.00000 0.00000 0.00000 -0.10025 2 2S 0.02966 0.00000 0.00000 0.00000 -0.30409 3 3S 0.20332 0.00000 0.00000 0.00000 -1.85109 4 4S -0.19548 0.00000 0.00000 0.00000 3.09199 5 5PX 0.00000 0.00000 -0.03456 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.30052 0.00000 7 5PZ -0.07686 0.00000 0.00000 0.00000 -0.13440 8 6PX 0.00000 0.00000 0.11488 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 -1.20212 0.00000 10 6PZ 0.26770 0.00000 0.00000 0.00000 0.54081 11 7PX 0.00000 0.00000 -0.00647 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 1.76251 0.00000 13 7PZ -0.11565 0.00000 0.00000 0.00000 -1.11569 14 8D 0 0.80859 0.00000 0.00000 0.00000 -0.06802 15 8D+1 0.00000 0.00000 0.91730 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 -0.31529 0.00000 17 8D+2 0.21525 0.00000 0.00000 0.00000 0.19303 18 8D-2 0.00000 0.90409 0.00000 0.00000 0.00000 19 2 H 1S 0.09596 0.00000 0.00000 0.24787 0.24385 20 2S -0.06488 0.00000 0.00000 -1.15249 -1.10317 21 3PX 0.00000 0.16134 -0.14436 0.00000 0.00000 22 3PY -0.10622 0.00000 0.00000 0.07965 0.12275 23 3PZ -0.14186 0.00000 0.00000 -0.11559 -0.10543 24 3 H 1S 0.09596 0.00000 0.00000 -0.24787 0.24385 25 2S -0.06488 0.00000 0.00000 1.15249 -1.10317 26 3PX 0.00000 -0.16134 -0.14436 0.00000 0.00000 27 3PY 0.10622 0.00000 0.00000 0.07965 -0.12275 28 3PZ -0.14186 0.00000 0.00000 0.11559 -0.10543 21 22 23 24 25 (A1)--V (B2)--V (B2)--V (A2)--V (B1)--V Eigenvalues -- 1.17017 1.25916 1.61159 1.64556 1.74753 1 1 S 1S -0.05052 0.00000 0.00000 0.00000 0.00000 2 2S -0.26164 0.00000 0.00000 0.00000 0.00000 3 3S -1.11449 0.00000 0.00000 0.00000 0.00000 4 4S 1.99989 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.03176 6 5PY 0.00000 0.01012 0.00771 0.00000 0.00000 7 5PZ -0.01299 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.06400 9 6PY 0.00000 0.02774 0.05420 0.00000 0.00000 10 6PZ 0.15207 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.30431 12 7PY 0.00000 -0.28513 -0.33643 0.00000 0.00000 13 7PZ -0.91436 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.28198 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.51780 16 8D-1 0.00000 0.96122 0.11432 0.00000 0.00000 17 8D+2 -0.85974 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 -0.54369 0.00000 19 2 H 1S -0.72400 0.75286 0.20191 0.00000 0.00000 20 2S -0.30634 -0.33607 -0.07941 0.00000 0.00000 21 3PX 0.00000 0.00000 0.00000 0.73120 0.76670 22 3PY -0.07484 0.00312 0.59397 0.00000 0.00000 23 3PZ -0.02765 -0.19843 0.42916 0.00000 0.00000 24 3 H 1S -0.72400 -0.75286 -0.20191 0.00000 0.00000 25 2S -0.30634 0.33607 0.07941 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 -0.73120 0.76670 27 3PY 0.07484 0.00312 0.59397 0.00000 0.00000 28 3PZ -0.02765 0.19843 -0.42916 0.00000 0.00000 26 27 28 (A1)--V (A1)--V (B2)--V Eigenvalues -- 1.82429 2.32126 2.40015 1 1 S 1S -0.01536 0.02631 0.00000 2 2S -0.05142 -0.17208 0.00000 3 3S -0.30482 0.16434 0.00000 4 4S 0.37798 1.40899 0.00000 5 5PX 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.19453 7 5PZ -0.00572 0.17621 0.00000 8 6PX 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 -0.92784 10 6PZ 0.11760 -0.83261 0.00000 11 7PX 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 -0.57209 13 7PZ -0.44690 -0.52763 0.00000 14 8D 0 0.63798 0.39112 0.00000 15 8D+1 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 1.16810 17 8D+2 0.29217 -0.49913 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 2 H 1S -0.15058 -0.56765 0.65126 20 2S -0.04409 -0.49590 0.50099 21 3PX 0.00000 0.00000 0.00000 22 3PY 0.41435 0.85175 -0.70383 23 3PZ 0.65437 -0.57887 0.84415 24 3 H 1S -0.15058 -0.56765 -0.65126 25 2S -0.04409 -0.49590 -0.50099 26 3PX 0.00000 0.00000 0.00000 27 3PY -0.41435 -0.85175 -0.70383 28 3PZ 0.65437 -0.57887 -0.84415 Alpha Density Matrix: 1 2 3 4 5 1 1 S 1S 1.08396 2 2S -0.31107 1.15449 3 3S 0.02797 -0.10192 0.23536 4 4S 0.04321 -0.16561 0.25323 0.30678 5 5PX 0.00000 0.00000 0.00000 0.00000 1.05505 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.00346 0.01408 -0.02259 -0.05838 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.13197 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00892 -0.03698 0.05466 0.14036 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13873 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00835 -0.03343 0.05796 0.12086 0.00000 14 8D 0 -0.00044 0.00189 -0.00261 -0.00787 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00472 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00022 -0.00113 0.00081 0.00643 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00668 -0.02323 0.04062 -0.00397 0.00000 20 2S -0.00147 0.00657 -0.00571 -0.02272 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00500 22 3PY -0.00104 0.00389 -0.00561 -0.00188 0.00000 23 3PZ 0.00126 -0.00480 0.00702 0.00593 0.00000 24 3 H 1S 0.00668 -0.02323 0.04062 -0.00397 0.00000 25 2S -0.00147 0.00657 -0.00571 -0.02272 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00500 27 3PY 0.00104 -0.00389 0.00561 0.00188 0.00000 28 3PZ 0.00126 -0.00480 0.00702 0.00593 0.00000 6 7 8 9 10 6 5PY 1.02871 7 5PZ 0.00000 1.03793 8 6PX 0.00000 0.00000 0.32559 9 6PY -0.06788 0.00000 0.00000 0.17390 10 6PZ 0.00000 -0.08886 0.00000 0.00000 0.22048 11 7PX 0.00000 0.00000 0.31981 0.00000 0.00000 12 7PY -0.04466 0.00000 0.00000 0.09533 0.00000 13 7PZ 0.00000 -0.07416 0.00000 0.00000 0.16262 14 8D 0 0.00000 0.00573 0.00000 0.00000 -0.01353 15 8D+1 0.00000 0.00000 -0.01157 0.00000 0.00000 16 8D-1 0.01587 0.00000 0.00000 -0.03604 0.00000 17 8D+2 0.00000 -0.00655 0.00000 0.00000 0.01438 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S -0.05987 0.05222 0.00000 0.13085 -0.11359 20 2S -0.02520 0.01941 0.00000 0.05543 -0.04341 21 3PX 0.00000 0.00000 0.01157 0.00000 0.00000 22 3PY 0.00205 -0.00438 0.00000 -0.00449 0.00954 23 3PZ -0.00394 0.00118 0.00000 0.00866 -0.00274 24 3 H 1S 0.05987 0.05222 0.00000 -0.13085 -0.11359 25 2S 0.02520 0.01941 0.00000 -0.05543 -0.04341 26 3PX 0.00000 0.00000 0.01157 0.00000 0.00000 27 3PY 0.00205 0.00438 0.00000 -0.00449 -0.00954 28 3PZ 0.00394 0.00118 0.00000 -0.00866 -0.00274 11 12 13 14 15 11 7PX 0.31421 12 7PY 0.00000 0.05232 13 7PZ 0.00000 0.00000 0.12142 14 8D 0 0.00000 0.00000 -0.00993 0.00083 15 8D+1 -0.01136 0.00000 0.00000 0.00000 0.00041 16 8D-1 0.00000 -0.01977 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.01039 -0.00089 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.07180 -0.07838 0.00721 0.00000 20 2S 0.00000 0.03041 -0.03163 0.00268 0.00000 21 3PX 0.01137 0.00000 0.00000 0.00000 -0.00041 22 3PY 0.00000 -0.00246 0.00641 -0.00061 0.00000 23 3PZ 0.00000 0.00475 -0.00141 0.00019 0.00000 24 3 H 1S 0.00000 -0.07180 -0.07838 0.00721 0.00000 25 2S 0.00000 -0.03041 -0.03163 0.00268 0.00000 26 3PX 0.01137 0.00000 0.00000 0.00000 -0.00041 27 3PY 0.00000 -0.00246 -0.00641 0.00061 0.00000 28 3PZ 0.00000 -0.00475 -0.00141 0.00019 0.00000 16 17 18 19 20 16 8D-1 0.00747 17 8D+2 0.00000 0.00097 18 8D-2 0.00000 0.00000 0.00000 19 2 H 1S -0.02713 -0.00827 0.00000 0.17859 20 2S -0.01149 -0.00290 0.00000 0.06567 0.02635 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00093 0.00072 0.00000 -0.01080 -0.00349 23 3PZ -0.00180 -0.00027 0.00000 0.01034 0.00347 24 3 H 1S 0.02713 -0.00827 0.00000 -0.01848 -0.01781 25 2S 0.01149 -0.00290 0.00000 -0.01781 -0.00901 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00093 -0.00072 0.00000 0.00404 0.00063 28 3PZ 0.00180 -0.00027 0.00000 -0.00270 -0.00205 21 22 23 24 25 21 3PX 0.00041 22 3PY 0.00000 0.00082 23 3PZ 0.00000 -0.00062 0.00074 24 3 H 1S 0.00000 -0.00404 -0.00270 0.17859 25 2S 0.00000 -0.00063 -0.00205 0.06567 0.02635 26 3PX 0.00041 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.00059 0.00018 0.01080 0.00349 28 3PZ 0.00000 -0.00018 -0.00013 0.01034 0.00347 26 27 28 26 3PX 0.00041 27 3PY 0.00000 0.00082 28 3PZ 0.00000 0.00062 0.00074 Beta Density Matrix: 1 2 3 4 5 1 1 S 1S 1.08396 2 2S -0.31107 1.15449 3 3S 0.02797 -0.10192 0.23536 4 4S 0.04321 -0.16561 0.25323 0.30678 5 5PX 0.00000 0.00000 0.00000 0.00000 1.05505 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.00346 0.01408 -0.02259 -0.05838 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.13197 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00892 -0.03698 0.05466 0.14036 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13873 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00835 -0.03343 0.05796 0.12086 0.00000 14 8D 0 -0.00044 0.00189 -0.00261 -0.00787 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00472 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00022 -0.00113 0.00081 0.00643 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00668 -0.02323 0.04062 -0.00397 0.00000 20 2S -0.00147 0.00657 -0.00571 -0.02272 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00500 22 3PY -0.00104 0.00389 -0.00561 -0.00188 0.00000 23 3PZ 0.00126 -0.00480 0.00702 0.00593 0.00000 24 3 H 1S 0.00668 -0.02323 0.04062 -0.00397 0.00000 25 2S -0.00147 0.00657 -0.00571 -0.02272 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00500 27 3PY 0.00104 -0.00389 0.00561 0.00188 0.00000 28 3PZ 0.00126 -0.00480 0.00702 0.00593 0.00000 6 7 8 9 10 6 5PY 1.02871 7 5PZ 0.00000 1.03793 8 6PX 0.00000 0.00000 0.32559 9 6PY -0.06788 0.00000 0.00000 0.17390 10 6PZ 0.00000 -0.08886 0.00000 0.00000 0.22048 11 7PX 0.00000 0.00000 0.31981 0.00000 0.00000 12 7PY -0.04466 0.00000 0.00000 0.09533 0.00000 13 7PZ 0.00000 -0.07416 0.00000 0.00000 0.16262 14 8D 0 0.00000 0.00573 0.00000 0.00000 -0.01353 15 8D+1 0.00000 0.00000 -0.01157 0.00000 0.00000 16 8D-1 0.01587 0.00000 0.00000 -0.03604 0.00000 17 8D+2 0.00000 -0.00655 0.00000 0.00000 0.01438 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S -0.05987 0.05222 0.00000 0.13085 -0.11359 20 2S -0.02520 0.01941 0.00000 0.05543 -0.04341 21 3PX 0.00000 0.00000 0.01157 0.00000 0.00000 22 3PY 0.00205 -0.00438 0.00000 -0.00449 0.00954 23 3PZ -0.00394 0.00118 0.00000 0.00866 -0.00274 24 3 H 1S 0.05987 0.05222 0.00000 -0.13085 -0.11359 25 2S 0.02520 0.01941 0.00000 -0.05543 -0.04341 26 3PX 0.00000 0.00000 0.01157 0.00000 0.00000 27 3PY 0.00205 0.00438 0.00000 -0.00449 -0.00954 28 3PZ 0.00394 0.00118 0.00000 -0.00866 -0.00274 11 12 13 14 15 11 7PX 0.31421 12 7PY 0.00000 0.05232 13 7PZ 0.00000 0.00000 0.12142 14 8D 0 0.00000 0.00000 -0.00993 0.00083 15 8D+1 -0.01136 0.00000 0.00000 0.00000 0.00041 16 8D-1 0.00000 -0.01977 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.01039 -0.00089 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.07180 -0.07838 0.00721 0.00000 20 2S 0.00000 0.03041 -0.03163 0.00268 0.00000 21 3PX 0.01137 0.00000 0.00000 0.00000 -0.00041 22 3PY 0.00000 -0.00246 0.00641 -0.00061 0.00000 23 3PZ 0.00000 0.00475 -0.00141 0.00019 0.00000 24 3 H 1S 0.00000 -0.07180 -0.07838 0.00721 0.00000 25 2S 0.00000 -0.03041 -0.03163 0.00268 0.00000 26 3PX 0.01137 0.00000 0.00000 0.00000 -0.00041 27 3PY 0.00000 -0.00246 -0.00641 0.00061 0.00000 28 3PZ 0.00000 -0.00475 -0.00141 0.00019 0.00000 16 17 18 19 20 16 8D-1 0.00747 17 8D+2 0.00000 0.00097 18 8D-2 0.00000 0.00000 0.00000 19 2 H 1S -0.02713 -0.00827 0.00000 0.17859 20 2S -0.01149 -0.00290 0.00000 0.06567 0.02635 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00093 0.00072 0.00000 -0.01080 -0.00349 23 3PZ -0.00180 -0.00027 0.00000 0.01034 0.00347 24 3 H 1S 0.02713 -0.00827 0.00000 -0.01848 -0.01781 25 2S 0.01149 -0.00290 0.00000 -0.01781 -0.00901 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00093 -0.00072 0.00000 0.00404 0.00063 28 3PZ 0.00180 -0.00027 0.00000 -0.00270 -0.00205 21 22 23 24 25 21 3PX 0.00041 22 3PY 0.00000 0.00082 23 3PZ 0.00000 -0.00062 0.00074 24 3 H 1S 0.00000 -0.00404 -0.00270 0.17859 25 2S 0.00000 -0.00063 -0.00205 0.06567 0.02635 26 3PX 0.00041 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.00059 0.00018 0.01080 0.00349 28 3PZ 0.00000 -0.00018 -0.00013 0.01034 0.00347 26 27 28 26 3PX 0.00041 27 3PY 0.00000 0.00082 28 3PZ 0.00000 0.00062 0.00074 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 2.16791 2 2S -0.16907 2.30899 3 3S -0.00257 -0.03495 0.47072 4 4S 0.00375 -0.09837 0.42896 0.61356 5 5PX 0.00000 0.00000 0.00000 0.00000 2.11010 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 -0.08751 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 -0.02477 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00006 -0.00182 0.01934 -0.00280 0.00000 20 2S -0.00005 0.00155 -0.00491 -0.02882 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00011 22 3PY 0.00001 -0.00034 0.00235 0.00061 0.00000 23 3PZ 0.00001 -0.00040 0.00282 0.00183 0.00000 24 3 H 1S 0.00006 -0.00182 0.01934 -0.00280 0.00000 25 2S -0.00005 0.00155 -0.00491 -0.02882 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00011 27 3PY 0.00001 -0.00034 0.00235 0.00061 0.00000 28 3PZ 0.00001 -0.00040 0.00282 0.00183 0.00000 6 7 8 9 10 6 5PY 2.05743 7 5PZ 0.00000 2.07587 8 6PX 0.00000 0.00000 0.65117 9 6PY -0.04501 0.00000 0.00000 0.34780 10 6PZ 0.00000 -0.05892 0.00000 0.00000 0.44095 11 7PX 0.00000 0.00000 0.39964 0.00000 0.00000 12 7PY -0.00797 0.00000 0.00000 0.11913 0.00000 13 7PZ 0.00000 -0.01324 0.00000 0.00000 0.20321 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 -0.00302 -0.00253 0.00000 0.06394 0.05321 20 2S -0.00116 -0.00086 0.00000 0.02133 0.01601 21 3PX 0.00000 0.00000 0.00326 0.00000 0.00000 22 3PY -0.00012 -0.00035 0.00000 0.00123 0.00508 23 3PZ -0.00031 -0.00006 0.00000 0.00461 0.00062 24 3 H 1S -0.00302 -0.00253 0.00000 0.06394 0.05321 25 2S -0.00116 -0.00086 0.00000 0.02133 0.01601 26 3PX 0.00000 0.00000 0.00326 0.00000 0.00000 27 3PY -0.00012 -0.00035 0.00000 0.00123 0.00508 28 3PZ -0.00031 -0.00006 0.00000 0.00461 0.00062 11 12 13 14 15 11 7PX 0.62842 12 7PY 0.00000 0.10463 13 7PZ 0.00000 0.00000 0.24285 14 8D 0 0.00000 0.00000 0.00000 0.00167 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00082 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 0.05518 0.05775 0.00116 0.00000 20 2S 0.00000 0.02540 0.02532 0.00013 0.00000 21 3PX 0.00495 0.00000 0.00000 0.00000 0.00018 22 3PY 0.00000 -0.00022 0.00213 0.00029 0.00000 23 3PZ 0.00000 0.00158 -0.00017 -0.00006 0.00000 24 3 H 1S 0.00000 0.05518 0.05775 0.00116 0.00000 25 2S 0.00000 0.02540 0.02532 0.00013 0.00000 26 3PX 0.00495 0.00000 0.00000 0.00000 0.00018 27 3PY 0.00000 -0.00022 0.00213 0.00029 0.00000 28 3PZ 0.00000 0.00158 -0.00017 -0.00006 0.00000 16 17 18 19 20 16 8D-1 0.01494 17 8D+2 0.00000 0.00195 18 8D-2 0.00000 0.00000 0.00000 19 2 H 1S 0.01736 0.00276 0.00000 0.35718 20 2S 0.00226 0.00030 0.00000 0.08995 0.05270 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00038 -0.00001 0.00000 0.00000 0.00000 23 3PZ 0.00063 0.00011 0.00000 0.00000 0.00000 24 3 H 1S 0.01736 0.00276 0.00000 -0.00130 -0.00654 25 2S 0.00226 0.00030 0.00000 -0.00654 -0.00793 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00038 -0.00001 0.00000 0.00037 0.00016 28 3PZ 0.00063 0.00011 0.00000 0.00000 0.00000 21 22 23 24 25 21 3PX 0.00082 22 3PY 0.00000 0.00164 23 3PZ 0.00000 0.00000 0.00147 24 3 H 1S 0.00000 0.00037 0.00000 0.35718 25 2S 0.00000 0.00016 0.00000 0.08995 0.05270 26 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00008 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 26 3PX 0.00082 27 3PY 0.00000 0.00164 28 3PZ 0.00000 0.00000 0.00147 Gross orbital populations: Total Alpha Beta Spin 1 1 S 1S 2.00009 1.00005 1.00005 0.00000 2 2S 2.00458 1.00229 1.00229 0.00000 3 3S 0.90134 0.45067 0.45067 0.00000 4 4S 0.88955 0.44478 0.44478 0.00000 5 5PX 1.99760 0.99880 0.99880 0.00000 6 5PY 1.99521 0.99760 0.99760 0.00000 7 5PZ 1.99612 0.99806 0.99806 0.00000 8 6PX 0.96983 0.48491 0.48491 0.00000 9 6PY 0.60412 0.30206 0.30206 0.00000 10 6PZ 0.73509 0.36755 0.36755 0.00000 11 7PX 1.01319 0.50659 0.50659 0.00000 12 7PY 0.37966 0.18983 0.18983 0.00000 13 7PZ 0.60289 0.30145 0.30145 0.00000 14 8D 0 0.00472 0.00236 0.00236 0.00000 15 8D+1 0.00118 0.00059 0.00059 0.00000 16 8D-1 0.05619 0.02810 0.02810 0.00000 17 8D+2 0.00827 0.00413 0.00413 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.70027 0.35014 0.35014 0.00000 20 2S 0.18485 0.09242 0.09242 0.00000 21 3PX 0.00911 0.00455 0.00455 0.00000 22 3PY 0.01327 0.00663 0.00663 0.00000 23 3PZ 0.01269 0.00634 0.00634 0.00000 24 3 H 1S 0.70027 0.35014 0.35014 0.00000 25 2S 0.18485 0.09242 0.09242 0.00000 26 3PX 0.00911 0.00455 0.00455 0.00000 27 3PY 0.01327 0.00663 0.00663 0.00000 28 3PZ 0.01269 0.00634 0.00634 0.00000 Condensed to atoms (all electrons): 1 2 3 1 S 15.464386 0.347622 0.347622 2 H 0.347622 0.593726 -0.021164 3 H 0.347622 -0.021164 0.593726 Atomic-Atomic Spin Densities. 1 2 3 1 S 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 S -0.159630 0.000000 2 H 0.079815 0.000000 3 H 0.079815 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 S 0.000000 0.000000 Electronic spatial extent (au): = 43.5238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.2984 Tot= 1.2984 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.4315 YY= -12.1694 ZZ= -13.4789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4049 YY= 1.8572 ZZ= 0.5477 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7039 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4676 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.1990 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21.8062 YYYY= -21.6475 ZZZZ= -23.2180 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.6324 XXZZ= -7.7889 YYZZ= -6.2981 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.285956109908D+01 E-N=-9.751499944488D+02 KE= 3.986485064155D+02 Symmetry A1 KE= 3.223252131909D+02 Symmetry A2 KE= 9.278331336978D-35 Symmetry B1 KE= 3.857771080251D+01 Symmetry B2 KE= 3.774558242213D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -91.963525 121.177560 2 (A1)--O -8.965633 18.704704 3 (B2)--O -6.647695 17.578298 4 (A1)--O -6.646545 17.587543 5 (B1)--O -6.643912 17.604959 6 (A1)--O -0.977288 2.028279 7 (B2)--O -0.583535 1.294494 8 (A1)--O -0.495076 1.664521 9 (B1)--O -0.380168 1.683897 10 (A1)--V 0.160130 0.886916 11 (B2)--V 0.171302 0.971666 12 (B2)--V 0.459223 1.020253 13 (A1)--V 0.553410 1.305762 14 (A1)--V 0.692830 2.762673 15 (B1)--V 0.698579 2.839090 16 (A1)--V 0.737858 1.656783 17 (A2)--V 0.776132 1.589180 18 (B1)--V 0.787910 1.624024 19 (B2)--V 0.799544 2.953188 20 (A1)--V 0.866642 2.907453 21 (A1)--V 1.170167 2.142956 22 (B2)--V 1.259165 2.170842 23 (B2)--V 1.611593 2.044272 24 (A2)--V 1.645559 2.116193 25 (B1)--V 1.747534 2.220285 26 (A1)--V 1.824294 2.369134 27 (A1)--V 2.321255 3.807462 28 (B2)--V 2.400153 3.750242 Total kinetic energy from orbitals= 3.986485064155D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 S(33) 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 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 13:39:24 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\H2S1\LOOS\27-Mar-2019\0 \\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0 ,1\S\X,1,1.\H,1,1.34531822,2,46.20925632\H,1,1.34531822,2,46.20925632, 3,180.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-398.6945594\MP2=-398 .8464482\MP3=-398.8658371\PUHF=-398.6945594\PMP2-0=-398.8464482\MP4SDQ =-398.8679012\CCSD=-398.8682173\CCSD(T)=-398.8717773\RMSD=8.973e-09\PG =C02V [C2(S1),SGV(H2)]\\@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 0 minutes 26.7 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 13:39:24 2019.