Entering Gaussian System, Link 0=g09 Input=OH.inp Output=OH.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7583.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7584. 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 5-Apr-2019 ****************************************** ----------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint ----------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 16:32:04 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 O H 1 ROH Variables: ROH 0.97613 NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 IAtWgt= 16 1 AtmWgt= 15.9949146 1.0078250 NucSpn= 0 1 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 AtZNuc= 8.0000000 1.0000000 Leave Link 101 at Fri Apr 5 16:32:04 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.976133 --------------------------------------------------------------------- Stoichiometry HO(2) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.108459 2 1 0 0.000000 0.000000 -0.867674 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 559.4364579 559.4364579 Leave Link 202 at Fri Apr 5 16:32:04 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 2 primitive shells out of 32 were deleted. AO basis set (Overlap normalization): Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.204958291676 0.1172000000D+05 0.7118644339D-03 0.1759000000D+04 0.5485201992D-02 0.4008000000D+03 0.2790992963D-01 0.1137000000D+03 0.1051332075D+00 0.3703000000D+02 0.2840024898D+00 0.1327000000D+02 0.4516739459D+00 0.5025000000D+01 0.2732081255D+00 Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.204958291676 0.1172000000D+05 0.7690300460D-05 0.4008000000D+03 0.3134845790D-03 0.1137000000D+03 -0.2966148530D-02 0.3703000000D+02 -0.1087535430D-01 0.1327000000D+02 -0.1207538168D+00 0.5025000000D+01 -0.1062752639D+00 0.1013000000D+01 0.1095975478D+01 Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.204958291676 0.3023000000D+00 0.1000000000D+01 Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.204958291676 0.7896000000D-01 0.1000000000D+01 Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.204958291676 0.1770000000D+02 0.6267916628D-01 0.3854000000D+01 0.3335365659D+00 0.1046000000D+01 0.7412396416D+00 Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.204958291676 0.2753000000D+00 0.1000000000D+01 Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.204958291676 0.6856000000D-01 0.1000000000D+01 Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.204958291676 0.1185000000D+01 0.1000000000D+01 Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.204958291676 0.3320000000D+00 0.1000000000D+01 Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 0.000000000000 -1.639666333411 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 0.000000000000 -1.639666333411 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.639666333411 0.2974000000D-01 0.1000000000D+01 Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 0.000000000000 -1.639666333411 0.7270000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 0.000000000000 -1.639666333411 0.1410000000D+00 0.1000000000D+01 There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 54 primitive gaussians, 34 cartesian basis functions 5 alpha electrons 4 beta electrons nuclear repulsion energy 4.3369257307 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Fri Apr 5 16:32:04 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 6.92D-03 NBF= 16 2 7 7 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 Leave Link 302 at Fri Apr 5 16:32:04 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 16:32:05 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -75.3456470087154 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) Leave Link 401 at Fri Apr 5 16:32:05 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=996614. IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861 LenX= 33452861 LenY= 33451264 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= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -75.3853490188824 DIIS: error= 3.09D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -75.3853490188824 IErMin= 1 ErrMin= 3.09D-02 ErrMax= 3.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-02 BMatP= 3.06D-02 IDIUse=3 WtCom= 6.91D-01 WtEn= 3.09D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.210 Goal= None Shift= 0.000 GapD= 0.210 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.27D-03 MaxDP=5.37D-02 OVMax= 4.95D-02 Cycle 2 Pass 1 IDiag 1: E= -75.3920685067074 Delta-E= -0.006719487825 Rises=F Damp=T DIIS: error= 1.72D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -75.3920685067074 IErMin= 2 ErrMin= 1.72D-02 ErrMax= 1.72D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-03 BMatP= 3.06D-02 IDIUse=3 WtCom= 8.28D-01 WtEn= 1.72D-01 Coeff-Com: -0.624D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.517D+00 0.152D+01 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.43D-03 MaxDP=1.86D-02 DE=-6.72D-03 OVMax= 2.92D-02 Cycle 3 Pass 1 IDiag 1: E= -75.3987576724712 Delta-E= -0.006689165764 Rises=F Damp=F DIIS: error= 3.55D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -75.3987576724712 IErMin= 3 ErrMin= 3.55D-03 ErrMax= 3.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-04 BMatP= 7.01D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.55D-02 Coeff-Com: -0.184D+00 0.310D+00 0.874D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.177D+00 0.299D+00 0.879D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=8.71D-04 MaxDP=2.03D-02 DE=-6.69D-03 OVMax= 2.13D-02 Cycle 4 Pass 1 IDiag 1: E= -75.3990729807375 Delta-E= -0.000315308266 Rises=F Damp=F DIIS: error= 7.44D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -75.3990729807375 IErMin= 4 ErrMin= 7.44D-04 ErrMax= 7.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-05 BMatP= 2.96D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.44D-03 Coeff-Com: -0.474D-01 0.699D-01 0.186D+00 0.792D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.470D-01 0.694D-01 0.184D+00 0.793D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.76D-04 MaxDP=6.27D-03 DE=-3.15D-04 OVMax= 6.29D-03 Cycle 5 Pass 1 IDiag 1: E= -75.3990948947109 Delta-E= -0.000021913973 Rises=F Damp=F DIIS: error= 4.18D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -75.3990948947109 IErMin= 5 ErrMin= 4.18D-04 ErrMax= 4.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-06 BMatP= 1.81D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.18D-03 Coeff-Com: 0.286D-01-0.509D-01-0.117D+00 0.109D+00 0.103D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.236D-01 0.976D+00 Coeff: 0.285D-01-0.507D-01-0.117D+00 0.109D+00 0.103D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.98D-05 MaxDP=2.13D-03 DE=-2.19D-05 OVMax= 2.53D-03 Cycle 6 Pass 1 IDiag 1: E= -75.3990993538079 Delta-E= -0.000004459097 Rises=F Damp=F DIIS: error= 9.01D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -75.3990993538079 IErMin= 6 ErrMin= 9.01D-05 ErrMax= 9.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 2.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.361D-02-0.632D-02 0.216D-02-0.610D-01 0.541D-01 0.101D+01 Coeff: 0.361D-02-0.632D-02 0.216D-02-0.610D-01 0.541D-01 0.101D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=3.48D-04 DE=-4.46D-06 OVMax= 5.01D-04 Cycle 7 Pass 1 IDiag 1: E= -75.3990996745390 Delta-E= -0.000000320731 Rises=F Damp=F DIIS: error= 2.98D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -75.3990996745390 IErMin= 7 ErrMin= 2.98D-05 ErrMax= 2.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.986D-03 0.177D-02 0.820D-02-0.167D-01-0.749D-01 0.255D-01 Coeff-Com: 0.106D+01 Coeff: -0.986D-03 0.177D-02 0.820D-02-0.167D-01-0.749D-01 0.255D-01 Coeff: 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.15D-06 MaxDP=9.18D-05 DE=-3.21D-07 OVMax= 9.13D-05 Cycle 8 Pass 1 IDiag 1: E= -75.3990996980086 Delta-E= -0.000000023470 Rises=F Damp=F DIIS: error= 4.59D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -75.3990996980086 IErMin= 8 ErrMin= 4.59D-06 ErrMax= 4.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-10 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-03 0.576D-03-0.118D-02 0.506D-02-0.156D-02-0.587D-01 Coeff-Com: -0.661D-01 0.112D+01 Coeff: -0.306D-03 0.576D-03-0.118D-02 0.506D-02-0.156D-02-0.587D-01 Coeff: -0.661D-01 0.112D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=1.92D-05 DE=-2.35D-08 OVMax= 1.84D-05 Cycle 9 Pass 1 IDiag 1: E= -75.3990996992932 Delta-E= -0.000000001285 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -75.3990996992932 IErMin= 9 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-11 BMatP= 7.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-04 0.795D-04-0.146D-03 0.471D-03 0.102D-02 0.833D-02 Coeff-Com: -0.512D-01-0.342D-01 0.108D+01 Coeff: -0.389D-04 0.795D-04-0.146D-03 0.471D-03 0.102D-02 0.833D-02 Coeff: -0.512D-01-0.342D-01 0.108D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.63D-07 MaxDP=4.89D-06 DE=-1.28D-09 OVMax= 5.24D-06 Cycle 10 Pass 1 IDiag 1: E= -75.3990996993518 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -75.3990996993518 IErMin=10 ErrMin= 2.11D-07 ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 4.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-04 0.191D-04 0.128D-03-0.268D-03-0.761D-03 0.168D-02 Coeff-Com: 0.980D-02-0.299D-01-0.172D+00 0.119D+01 Coeff: -0.116D-04 0.191D-04 0.128D-03-0.268D-03-0.761D-03 0.168D-02 Coeff: 0.980D-02-0.299D-01-0.172D+00 0.119D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.07D-08 MaxDP=5.48D-07 DE=-5.85D-11 OVMax= 6.81D-07 Cycle 11 Pass 1 IDiag 1: E= -75.3990996993536 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.20D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -75.3990996993536 IErMin=11 ErrMin= 4.20D-08 ErrMax= 4.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-14 BMatP= 1.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-05-0.337D-05-0.100D-04 0.575D-05 0.515D-04 0.413D-04 Coeff-Com: 0.704D-04-0.111D-03-0.105D-01-0.685D-01 0.108D+01 Coeff: 0.191D-05-0.337D-05-0.100D-04 0.575D-05 0.515D-04 0.413D-04 Coeff: 0.704D-04-0.111D-03-0.105D-01-0.685D-01 0.108D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.92D-09 MaxDP=1.83D-07 DE=-1.82D-12 OVMax= 2.11D-07 SCF Done: E(ROHF) = -75.3990996994 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0013 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 7.529929176503D+01 PE=-1.878455429326D+02 EE= 3.281022573750D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Fri Apr 5 16:32:05 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 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 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 5 NBE= 4 NFC= 0 NFV= 0 NROrb= 32 NOA= 5 NOB= 4 NVA= 27 NVB= 28 Singles contribution to E2= -0.2961906460D-02 Leave Link 801 at Fri Apr 5 16:32:05 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 5 LenV= 33369594 LASXX= 19035 LTotXX= 19035 LenRXX= 19035 LTotAB= 22116 MaxLAS= 95200 LenRXY= 95200 NonZer= 102400 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 835131 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 5. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 2 MOrb= 4 LenV= 33369594 LASXX= 15825 LTotXX= 15825 LenRXX= 76160 LTotAB= 13008 MaxLAS= 76160 LenRXY= 13008 NonZer= 81920 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 810064 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7096283616D-02 E2= -0.2748490242D-01 alpha-beta T2 = 0.3199792076D-01 E2= -0.1252051345D+00 beta-beta T2 = 0.3472970990D-02 E2= -0.1312994021D-01 ANorm= 0.1021607254D+01 E2 = -0.1687818836D+00 EUMP2 = -0.75567881582984D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.75399099699D+02 E(PMP2)= -0.75567881583D+02 Leave Link 804 at Fri Apr 5 16:32:06 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=963130. 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= 528 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= 56 NAB= 20 NAA= 10 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. MP4(R+Q)= 0.14429663D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.6280881D-02 conv= 1.00D-05. RLE energy= -0.1666020131 E3= -0.12224013D-01 EROMP3= -0.75580105596D+02 E4(SDQ)= -0.20027891D-02 ROMP4(SDQ)= -0.75582108385D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.16657242 E(Corr)= -75.565672123 NORM(A)= 0.10209373D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.2273469D-01 conv= 1.00D-05. RLE energy= -0.1685276738 DE(Corr)= -0.17853017 E(CORR)= -75.577629874 Delta=-1.20D-02 NORM(A)= 0.10214259D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.0848313D-01 conv= 1.00D-05. RLE energy= -0.1725027606 DE(Corr)= -0.17908373 E(CORR)= -75.578183429 Delta=-5.54D-04 NORM(A)= 0.10227564D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 8.2424928D-02 conv= 1.00D-05. RLE energy= -0.2002872042 DE(Corr)= -0.18015009 E(CORR)= -75.579249789 Delta=-1.07D-03 NORM(A)= 0.10388049D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.2524836D-01 conv= 1.00D-05. RLE energy= -0.1815851693 DE(Corr)= -0.18838706 E(CORR)= -75.587486756 Delta=-8.24D-03 NORM(A)= 0.10268329D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.5135854D-02 conv= 1.00D-05. RLE energy= -0.1835151478 DE(Corr)= -0.18289932 E(CORR)= -75.581999017 Delta= 5.49D-03 NORM(A)= 0.10279242D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.0736347D-03 conv= 1.00D-05. RLE energy= -0.1834950034 DE(Corr)= -0.18350446 E(CORR)= -75.582604158 Delta=-6.05D-04 NORM(A)= 0.10279120D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 3.5165764D-04 conv= 1.00D-05. RLE energy= -0.1834926700 DE(Corr)= -0.18349595 E(CORR)= -75.582595645 Delta= 8.51D-06 NORM(A)= 0.10279057D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.2621979D-04 conv= 1.00D-05. RLE energy= -0.1834938625 DE(Corr)= -0.18349292 E(CORR)= -75.582592623 Delta= 3.02D-06 NORM(A)= 0.10279063D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 5.3356649D-05 conv= 1.00D-05. RLE energy= -0.1834941837 DE(Corr)= -0.18349397 E(CORR)= -75.582593670 Delta=-1.05D-06 NORM(A)= 0.10279062D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 2.0562364D-05 conv= 1.00D-05. RLE energy= -0.1834941411 DE(Corr)= -0.18349399 E(CORR)= -75.582593693 Delta=-2.30D-08 NORM(A)= 0.10279064D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 7.4220949D-06 conv= 1.00D-05. RLE energy= -0.1834941392 DE(Corr)= -0.18349414 E(CORR)= -75.582593837 Delta=-1.44D-07 NORM(A)= 0.10279064D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 3.4138335D-06 conv= 1.00D-05. RLE energy= -0.1834941514 DE(Corr)= -0.18349413 E(CORR)= -75.582593833 Delta= 4.00D-09 NORM(A)= 0.10279065D+01 CI/CC converged in 13 iterations to DelEn= 4.00D-09 Conv= 1.00D-07 ErrA1= 3.41D-06 Conv= 1.00D-05 Largest amplitude= 3.86D-02 Time for triples= 4.68 seconds. T4(CCSD)= -0.37224990D-02 T5(CCSD)= 0.30234852D-03 CCSD(T)= -0.75586013983D+02 Discarding MO integrals. Leave Link 913 at Fri Apr 5 16:32:26 2019, MaxMem= 33554432 cpu: 7.2 (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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (?A) (?A) (?A) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -20.64916 -1.38059 -0.68083 -0.64663 -0.55588 Alpha virt. eigenvalues -- 0.03555 0.17880 0.18572 0.19862 0.22464 Alpha virt. eigenvalues -- 0.31473 0.38507 0.39491 0.62576 0.83529 Alpha virt. eigenvalues -- 0.95570 0.95675 1.08640 1.11506 1.31755 Alpha virt. eigenvalues -- 1.33003 1.38948 1.65978 2.00732 2.02438 Alpha virt. eigenvalues -- 2.48356 2.75840 3.48749 3.48826 3.59515 Alpha virt. eigenvalues -- 3.65384 4.08855 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.64916 -1.38059 -0.68083 -0.64663 -0.55588 1 1 O 1S 0.99733 -0.21492 -0.06627 0.00000 0.00000 2 2S 0.01560 0.47159 0.15046 0.00000 0.00000 3 3S -0.00697 0.45650 0.29178 0.00000 0.00000 4 4S -0.00325 0.04441 0.06105 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.68001 6 5PY 0.00000 0.00000 0.00000 0.64966 0.00000 7 5PZ -0.00147 -0.08287 0.53019 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.44187 9 6PY 0.00000 0.00000 0.00000 0.45188 0.00000 10 6PZ 0.00196 0.00275 0.27037 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.03630 12 7PY 0.00000 0.00000 0.00000 0.06284 0.00000 13 7PZ 0.00101 -0.01280 0.02587 0.00000 0.00000 14 8D 0 0.00021 0.00985 -0.02130 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01234 16 8D-1 0.00000 0.00000 0.00000 -0.01189 0.00000 17 8D+2 -0.00026 -0.00040 0.00029 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00037 -0.01994 0.00955 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.02008 21 9D-1 0.00000 0.00000 0.00000 -0.01640 0.00000 22 9D+2 -0.00002 -0.00317 -0.00083 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00064 0.23357 -0.38398 0.00000 0.00000 25 2S 0.00579 -0.03657 -0.08799 0.00000 0.00000 26 3S 0.00040 -0.00238 -0.00515 0.00000 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.01958 28 4PY 0.00000 0.00000 0.00000 0.02586 0.00000 29 4PZ -0.00043 0.04553 -0.04565 0.00000 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00160 31 5PY 0.00000 0.00000 0.00000 0.01540 0.00000 32 5PZ 0.00247 -0.01505 0.00819 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.03555 0.17880 0.18572 0.19862 0.22464 1 1 O 1S 0.02403 0.00034 0.00000 0.00000 0.06192 2 2S -0.05433 -0.06758 0.00000 0.00000 -0.15250 3 3S -0.16415 0.37013 0.00000 0.00000 -0.23397 4 4S -1.28395 2.87385 0.00000 0.00000 2.55194 5 5PX 0.00000 0.00000 -0.15168 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 -0.17654 0.00000 7 5PZ 0.06344 0.19004 0.00000 0.00000 0.10229 8 6PX 0.00000 0.00000 -0.30199 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 -0.31770 0.00000 10 6PZ 0.14766 0.00447 0.00000 0.00000 -0.18724 11 7PX 0.00000 0.00000 1.27005 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 1.27206 0.00000 13 7PZ 0.32414 -1.89539 0.00000 0.00000 0.24322 14 8D 0 -0.00119 -0.00917 0.00000 0.00000 0.01141 15 8D+1 0.00000 0.00000 0.01251 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.01317 0.00000 17 8D+2 -0.00112 -0.00034 0.00000 0.00000 -0.00287 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.01430 0.06628 0.00000 0.00000 0.00969 20 9D+1 0.00000 0.00000 -0.04242 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 -0.04262 0.00000 22 9D+2 0.00159 0.00089 0.00000 0.00000 0.00476 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.02666 -0.02714 0.00000 0.00000 0.07330 25 2S 0.67746 -2.32523 0.00000 0.00000 -0.63222 26 3S 1.57673 -1.09350 0.00000 0.00000 -1.20890 27 4PX 0.00000 0.00000 0.01018 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00000 0.00957 0.00000 29 4PZ -0.00534 -0.04940 0.00000 0.00000 -0.03056 30 5PX 0.00000 0.00000 -0.23804 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 -0.24594 0.00000 32 5PZ 0.18402 -0.72196 0.00000 0.00000 -0.92327 11 12 13 14 15 V V V V V Eigenvalues -- 0.31473 0.38507 0.39491 0.62576 0.83529 1 1 O 1S 0.01759 0.00000 0.00000 0.09445 -0.00011 2 2S -0.03267 0.00000 0.00000 -0.01215 0.15737 3 3S -0.13600 0.00000 0.00000 -2.31914 -0.83101 4 4S 4.12013 0.00000 0.00000 -5.45249 -3.37171 5 5PX 0.00000 -0.08828 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 -0.10117 0.00000 0.00000 7 5PZ -0.18246 0.00000 0.00000 0.26782 -0.16607 8 6PX 0.00000 -0.42161 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 -0.43268 0.00000 0.00000 10 6PZ -0.63627 0.00000 0.00000 0.96757 0.41175 11 7PX 0.00000 -0.80635 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 -0.80304 0.00000 0.00000 13 7PZ -1.62175 0.00000 0.00000 1.33540 1.50628 14 8D 0 -0.00952 0.00000 0.00000 -0.01249 -0.05265 15 8D+1 0.00000 -0.03103 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 -0.03159 0.00000 0.00000 17 8D+2 -0.00179 0.00000 0.00000 -0.00399 -0.00079 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.09069 0.00000 0.00000 0.03352 -0.68468 20 9D+1 0.00000 0.09675 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.10134 0.00000 0.00000 22 9D+2 0.00775 0.00000 0.00000 0.01560 0.05259 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S -0.20491 0.00000 0.00000 0.21023 -0.69711 25 2S -3.76820 0.00000 0.00000 6.37687 4.64787 26 3S -0.71272 0.00000 0.00000 1.02941 0.31000 27 4PX 0.00000 0.00375 0.00000 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00483 0.00000 0.00000 29 4PZ -0.05543 0.00000 0.00000 -0.00337 0.27939 30 5PX 0.00000 1.63000 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00000 1.63146 0.00000 0.00000 32 5PZ 0.05217 0.00000 0.00000 2.97312 0.56742 16 17 18 19 20 V V V V V Eigenvalues -- 0.95570 0.95675 1.08640 1.11506 1.31755 1 1 O 1S 0.00000 -0.00195 0.00000 0.00000 0.03521 2 2S 0.00000 -0.02601 0.00000 0.00000 -0.05026 3 3S 0.00000 0.12043 0.00000 0.00000 -1.27385 4 4S 0.00000 0.23230 0.00000 0.00000 -2.96372 5 5PX 0.00000 0.00000 -0.16064 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 -0.16452 0.00000 7 5PZ 0.00000 0.00482 0.00000 0.00000 -0.66395 8 6PX 0.00000 0.00000 0.02238 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.02147 0.00000 10 6PZ 0.00000 -0.02853 0.00000 0.00000 1.55118 11 7PX 0.00000 0.00000 -0.58578 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 -0.58396 0.00000 13 7PZ 0.00000 -0.09284 0.00000 0.00000 0.50017 14 8D 0 0.00000 0.00459 0.00000 0.00000 -0.08597 15 8D+1 0.00000 0.00000 -0.01543 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 -0.01583 0.00000 17 8D+2 0.00000 -0.02796 0.00000 0.00000 -0.00192 18 8D-2 -0.02804 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.01840 0.00000 0.00000 0.55922 20 9D+1 0.00000 0.00000 1.15953 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 1.15693 0.00000 22 9D+2 0.00000 1.01246 0.00000 0.00000 0.00718 23 9D-2 1.01413 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.05323 0.00000 0.00000 -0.37397 25 2S 0.00000 -0.34996 0.00000 0.00000 4.00062 26 3S 0.00000 -0.02224 0.00000 0.00000 0.36552 27 4PX 0.00000 0.00000 -0.04854 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00000 -0.05424 0.00000 29 4PZ 0.00000 -0.01949 0.00000 0.00000 0.49946 30 5PX 0.00000 0.00000 0.91650 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 0.91340 0.00000 32 5PZ 0.00000 -0.08782 0.00000 0.00000 1.31767 21 22 23 24 25 V V V V V Eigenvalues -- 1.33003 1.38948 1.65978 2.00732 2.02438 1 1 O 1S 0.00000 0.00000 0.04785 0.00000 0.00000 2 2S 0.00000 0.00000 -0.88594 0.00000 0.00000 3 3S 0.00000 0.00000 1.10127 0.00000 0.00000 4 4S 0.00000 0.00000 -0.79467 0.00000 0.00000 5 5PX -0.95102 0.00000 0.00000 -0.00238 0.00000 6 5PY 0.00000 -0.96587 0.00000 0.00000 0.00087 7 5PZ 0.00000 0.00000 -0.45635 0.00000 0.00000 8 6PX 1.44966 0.00000 0.00000 -0.50589 0.00000 9 6PY 0.00000 1.43597 0.00000 0.00000 -0.51716 10 6PZ 0.00000 0.00000 1.32954 0.00000 0.00000 11 7PX -0.18818 0.00000 0.00000 0.12305 0.00000 12 7PY 0.00000 -0.18884 0.00000 0.00000 0.12272 13 7PZ 0.00000 0.00000 -0.05641 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.07965 0.00000 0.00000 15 8D+1 0.00065 0.00000 0.00000 -0.07195 0.00000 16 8D-1 0.00000 0.00071 0.00000 0.00000 -0.07114 17 8D+2 0.00000 0.00000 -0.00287 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 -1.06955 0.00000 0.00000 20 9D+1 -0.33335 0.00000 0.00000 0.77374 0.00000 21 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9D-1 0.00054 22 9D+2 0.00000 0.00002 23 9D-2 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.00000 0.00000 0.40400 25 2S 0.00000 0.00000 0.00000 0.03459 0.01823 26 3S 0.00000 0.00000 0.00000 0.00086 0.00077 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00047 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00018 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.00006 27 4PX 0.00000 0.00038 28 4PY 0.00000 0.00000 0.00134 29 4PZ 0.00000 0.00000 0.00000 0.00831 30 5PX 0.00000 0.00001 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00037 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 -0.00099 0.00000 31 32 31 5PY 0.00047 32 5PZ 0.00000 0.00060 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.99910 0.99955 0.99955 0.00000 2 2S 0.89695 0.44847 0.44847 0.00000 3 3S 0.94616 0.47308 0.47308 0.00000 4 4S 0.06411 0.03205 0.03205 0.00000 5 5PX 0.61892 0.61892 0.00000 0.61892 6 5PY 1.15894 0.57947 0.57947 0.00000 7 5PZ 0.87619 0.43809 0.43809 0.00000 8 6PX 0.35878 0.35878 0.00000 0.35878 9 6PY 0.75288 0.37644 0.37644 0.00000 10 6PZ 0.44900 0.22450 0.22450 0.00000 11 7PX 0.01388 0.01388 0.00000 0.01388 12 7PY 0.05302 0.02651 0.02651 0.00000 13 7PZ 0.02444 0.01222 0.01222 0.00000 14 8D 0 0.00608 0.00304 0.00304 0.00000 15 8D+1 0.00036 0.00036 0.00000 0.00036 16 8D-1 0.00070 0.00035 0.00035 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00701 -0.00350 -0.00350 0.00000 20 9D+1 0.00076 0.00076 0.00000 0.00076 21 9D-1 0.00139 0.00070 0.00070 0.00000 22 9D+2 0.00002 0.00001 0.00001 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.70651 0.35325 0.35325 0.00000 25 2S -0.00103 -0.00051 -0.00051 0.00000 26 3S -0.00127 -0.00063 -0.00063 0.00000 27 4PX 0.00659 0.00659 0.00000 0.00659 28 4PY 0.01812 0.00906 0.00906 0.00000 29 4PZ 0.04940 0.02470 0.02470 0.00000 30 5PX 0.00072 0.00072 0.00000 0.00072 31 5PY 0.01494 0.00747 0.00747 0.00000 32 5PZ -0.00866 -0.00433 -0.00433 0.00000 Condensed to atoms (all electrons): 1 2 1 O 7.933988 0.280690 2 H 0.280690 0.504632 Atomic-Atomic Spin Densities. 1 2 1 O 0.985797 0.006894 2 H 0.006894 0.000415 Mulliken charges and spin densities: 1 2 1 O -0.214678 0.992691 2 H 0.214678 0.007309 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O 0.000000 1.000000 Electronic spatial extent (au): = 15.4827 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7764 Tot= 1.7764 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4218 YY= -6.7772 ZZ= -4.5576 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1637 YY= -1.1917 ZZ= 1.0279 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0835 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1855 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2605 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.8091 YYYY= -5.9202 ZZZZ= -5.5119 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6215 XXZZ= -1.7946 YYZZ= -2.1755 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.336925730687D+00 E-N=-1.878455428216D+02 KE= 7.529929176503D+01 Symmetry A1 KE= 6.815316698019D+01 Symmetry A2 KE= 9.438377409742D-37 Symmetry B1 KE= 2.489761113459D+00 Symmetry B2 KE= 4.656363671383D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.649163 29.211773 2 O -1.380585 2.790012 3 O -0.680835 2.074799 4 O -0.646633 2.328182 5 O -0.555883 2.489761 6 V 0.035548 0.112671 7 V 0.178801 0.380447 8 V 0.185718 0.318158 9 V 0.198621 0.365764 10 V 0.224636 0.566327 11 V 0.314734 0.593696 12 V 0.385073 0.507562 13 V 0.394909 0.521525 14 V 0.625755 1.380008 15 V 0.835289 1.479221 16 V 0.955705 1.145238 17 V 0.956747 1.146322 18 V 1.086405 1.391732 19 V 1.115059 1.398056 20 V 1.317548 2.711940 21 V 1.330033 3.623194 22 V 1.389482 3.718799 23 V 1.659780 3.154768 24 V 2.007315 2.387967 25 V 2.024379 2.385434 26 V 2.483562 4.855937 27 V 2.758398 3.963770 28 V 3.487491 4.768413 29 V 3.488263 4.767744 30 V 3.595154 4.903125 31 V 3.653841 4.903738 32 V 4.088551 5.615846 Total kinetic energy from orbitals= 7.778905287849D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 3.697594 -1.850746 -1.846848 2 Atom -0.031033 -0.116896 0.147929 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.8507 133.919 47.786 44.670 0.0000 1.0000 0.0000 1 O(17) Bbb -1.8468 133.637 47.685 44.576 0.0000 0.0000 1.0000 Bcc 3.6976 -267.555 -95.470 -89.247 1.0000 0.0000 0.0000 Baa -0.1169 -62.370 -22.255 -20.804 0.0000 1.0000 0.0000 2 H(1) Bbb -0.0310 -16.558 -5.908 -5.523 1.0000 0.0000 0.0000 Bcc 0.1479 78.928 28.163 26.328 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 16:32:26 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H1O1(2)\LOOS\05-Apr -2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfp rint\\G2\\0,2\O\H,1,0.97613331\\Version=ES64L-G09RevD.01\HF=-75.399099 7\MP2=-75.5678816\MP3=-75.5801056\PUHF=-75.3990997\PMP2-0=-75.5678816\ MP4SDQ=-75.5821084\CCSD=-75.5825938\CCSD(T)=-75.586014\RMSD=9.915e-09\ PG=C*V [C*(H1O1)]\\@ THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 0 minutes 8.6 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 16:32:26 2019.