Entering Gaussian System, Link 0=g09 Input=SO.inp Output=SO.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7660.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7661. 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 16:46:35 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 O S 1 OS Variables: OS 1.49682 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 32 AtmWgt= 15.9949146 31.9720718 NucSpn= 0 0 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 AtZNuc= 8.0000000 16.0000000 Leave Link 101 at Fri Apr 5 16:46:35 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 16 0 0.000000 0.000000 1.496819 --------------------------------------------------------------------- Stoichiometry OS(3) Framework group C*V[C*(OS)] 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 -0.997879 2 16 0 0.000000 0.000000 0.498940 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 21.1576932 21.1576932 Leave Link 202 at Fri Apr 5 16:46:35 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: 12 primitive shells out of 78 were deleted. AO basis set (Overlap normalization): Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.885718729256 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 -1.885718729256 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 -1.885718729256 0.3023000000D+00 0.1000000000D+01 Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.885718729256 0.7896000000D-01 0.1000000000D+01 Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -1.885718729256 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 -1.885718729256 0.2753000000D+00 0.1000000000D+01 Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -1.885718729256 0.6856000000D-01 0.1000000000D+01 Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -1.885718729256 0.1185000000D+01 0.1000000000D+01 Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -1.885718729256 0.3320000000D+00 0.1000000000D+01 Atom S2 Shell 10 S 9 bf 24 - 24 0.000000000000 0.000000000000 0.942859364628 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 S2 Shell 11 S 8 bf 25 - 25 0.000000000000 0.000000000000 0.942859364628 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 S2 Shell 12 S 8 bf 26 - 26 0.000000000000 0.000000000000 0.942859364628 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 S2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 0.942859364628 0.1570000000D+00 0.1000000000D+01 Atom S2 Shell 14 S 1 bf 28 - 28 0.000000000000 0.000000000000 0.942859364628 0.5070000000D-01 0.1000000000D+01 Atom S2 Shell 15 P 6 bf 29 - 31 0.000000000000 0.000000000000 0.942859364628 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 S2 Shell 16 P 6 bf 32 - 34 0.000000000000 0.000000000000 0.942859364628 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 S2 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 0.942859364628 0.1407000000D+00 0.1000000000D+01 Atom S2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 0.942859364628 0.3990000000D-01 0.1000000000D+01 Atom S2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.942859364628 0.4790000000D+00 0.1000000000D+01 Atom S2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 0.942859364628 0.1520000000D+00 0.1000000000D+01 There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 50 basis functions, 124 primitive gaussians, 54 cartesian basis functions 13 alpha electrons 11 beta electrons nuclear repulsion energy 45.2524186187 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 16:46:35 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= 50 RedAO= T EigKep= 6.49D-03 NBF= 24 4 11 11 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 24 4 11 11 Leave Link 302 at Fri Apr 5 16:46:36 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 16:46:36 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 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= -471.936470532656 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state of the initial guess is 3-SG. Leave Link 401 at Fri Apr 5 16:46:36 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=1702414. IVT= 28092 IEndB= 28092 NGot= 33554432 MDV= 33088585 LenX= 33088585 LenY= 33085228 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= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -472.261735580824 DIIS: error= 4.06D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -472.261735580824 IErMin= 1 ErrMin= 4.06D-02 ErrMax= 4.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-01 BMatP= 1.48D-01 IDIUse=3 WtCom= 5.94D-01 WtEn= 4.06D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.237 Goal= None Shift= 0.000 GapD= 0.237 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.71D-03 MaxDP=1.61D-01 OVMax= 1.61D-01 Cycle 2 Pass 1 IDiag 1: E= -472.280806131248 Delta-E= -0.019070550423 Rises=F Damp=T DIIS: error= 2.13D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -472.280806131248 IErMin= 2 ErrMin= 2.13D-02 ErrMax= 2.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-02 BMatP= 1.48D-01 IDIUse=3 WtCom= 7.87D-01 WtEn= 2.13D-01 Coeff-Com: 0.116D+00 0.884D+00 Coeff-En: 0.345D+00 0.655D+00 Coeff: 0.164D+00 0.836D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=3.36D-03 MaxDP=3.95D-02 DE=-1.91D-02 OVMax= 1.49D-01 Cycle 3 Pass 1 IDiag 1: E= -472.339040435736 Delta-E= -0.058234304488 Rises=F Damp=F DIIS: error= 1.14D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -472.339040435736 IErMin= 3 ErrMin= 1.14D-02 ErrMax= 1.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-03 BMatP= 2.44D-02 IDIUse=3 WtCom= 8.86D-01 WtEn= 1.14D-01 Coeff-Com: -0.155D+00 0.292D+00 0.863D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.137D+00 0.258D+00 0.879D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.94D-03 MaxDP=2.86D-02 DE=-5.82D-02 OVMax= 5.90D-02 Cycle 4 Pass 1 IDiag 1: E= -472.347102461039 Delta-E= -0.008062025303 Rises=F Damp=F DIIS: error= 1.09D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -472.347102461039 IErMin= 4 ErrMin= 1.09D-03 ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-05 BMatP= 7.33D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Coeff-Com: 0.101D-01-0.162D-01-0.216D-01 0.103D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.998D-02-0.161D-01-0.213D-01 0.103D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.44D-04 MaxDP=5.30D-03 DE=-8.06D-03 OVMax= 5.94D-03 Cycle 5 Pass 1 IDiag 1: E= -472.347236920899 Delta-E= -0.000134459860 Rises=F Damp=F DIIS: error= 3.39D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -472.347236920899 IErMin= 5 ErrMin= 3.39D-04 ErrMax= 3.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-06 BMatP= 8.73D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03 Coeff-Com: -0.887D-02 0.145D-01 0.169D-01-0.200D+00 0.118D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.884D-02 0.145D-01 0.169D-01-0.199D+00 0.118D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.99D-05 MaxDP=1.22D-03 DE=-1.34D-04 OVMax= 1.60D-03 Cycle 6 Pass 1 IDiag 1: E= -472.347247395594 Delta-E= -0.000010474696 Rises=F Damp=F DIIS: error= 2.90D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -472.347247395594 IErMin= 6 ErrMin= 2.90D-04 ErrMax= 2.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-06 BMatP= 8.42D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03 Coeff-Com: -0.549D-02 0.109D-01 0.387D-02-0.850D-01 0.573D-01 0.102D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.547D-02 0.108D-01 0.386D-02-0.848D-01 0.571D-01 0.102D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.57D-05 MaxDP=7.77D-04 DE=-1.05D-05 OVMax= 1.19D-03 Cycle 7 Pass 1 IDiag 1: E= -472.347251023035 Delta-E= -0.000003627441 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -472.347251023035 IErMin= 7 ErrMin= 1.21D-04 ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-07 BMatP= 4.34D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: -0.695D-03 0.203D-02-0.700D-02-0.996D-02-0.950D-01 0.207D+00 Coeff-Com: 0.904D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.694D-03 0.203D-02-0.699D-02-0.994D-02-0.949D-01 0.206D+00 Coeff: 0.904D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.64D-05 MaxDP=4.63D-04 DE=-3.63D-06 OVMax= 7.72D-04 Cycle 8 Pass 1 IDiag 1: E= -472.347252019134 Delta-E= -0.000000996099 Rises=F Damp=F DIIS: error= 2.52D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -472.347252019134 IErMin= 8 ErrMin= 2.52D-05 ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-08 BMatP= 7.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.509D-04 0.517D-04 0.503D-03 0.275D-02-0.694D-02-0.849D-01 Coeff-Com: -0.697D-01 0.116D+01 Coeff: 0.509D-04 0.517D-04 0.503D-03 0.275D-02-0.694D-02-0.849D-01 Coeff: -0.697D-01 0.116D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.48D-06 MaxDP=7.51D-05 DE=-9.96D-07 OVMax= 1.33D-04 Cycle 9 Pass 1 IDiag 1: E= -472.347252059516 Delta-E= -0.000000040381 Rises=F Damp=F DIIS: error= 1.81D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -472.347252059516 IErMin= 9 ErrMin= 1.81D-06 ErrMax= 1.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 3.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.597D-04 0.688D-04 0.422D-03-0.674D-03 0.455D-02 0.237D-03 Coeff-Com: -0.202D-01-0.124D+00 0.114D+01 Coeff: -0.597D-04 0.688D-04 0.422D-03-0.674D-03 0.455D-02 0.237D-03 Coeff: -0.202D-01-0.124D+00 0.114D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=7.10D-07 MaxDP=1.03D-05 DE=-4.04D-08 OVMax= 1.27D-05 Cycle 10 Pass 1 IDiag 1: E= -472.347252060067 Delta-E= -0.000000000552 Rises=F Damp=F DIIS: error= 6.23D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -472.347252060067 IErMin=10 ErrMin= 6.23D-07 ErrMax= 6.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-11 BMatP= 3.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.733D-05-0.880D-05-0.109D-03-0.453D-04-0.132D-03 0.277D-02 Coeff-Com: 0.375D-02-0.320D-01-0.985D-01 0.112D+01 Coeff: 0.733D-05-0.880D-05-0.109D-03-0.453D-04-0.132D-03 0.277D-02 Coeff: 0.375D-02-0.320D-01-0.985D-01 0.112D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=2.68D-06 DE=-5.52D-10 OVMax= 5.75D-06 Cycle 11 Pass 1 IDiag 1: E= -472.347252060110 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 2.05D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -472.347252060110 IErMin=11 ErrMin= 2.05D-07 ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-12 BMatP= 2.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-05-0.498D-05 0.168D-04 0.182D-04-0.104D-03-0.456D-03 Coeff-Com: 0.718D-04 0.808D-02-0.253D-01-0.150D+00 0.117D+01 Coeff: 0.249D-05-0.498D-05 0.168D-04 0.182D-04-0.104D-03-0.456D-03 Coeff: 0.718D-04 0.808D-02-0.253D-01-0.150D+00 0.117D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.51D-08 MaxDP=4.15D-07 DE=-4.25D-11 OVMax= 7.11D-07 Cycle 12 Pass 1 IDiag 1: E= -472.347252060112 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -472.347252060112 IErMin=12 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-12 BMatP= 2.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-05-0.364D-05 0.925D-05 0.995D-05-0.110D-04-0.647D-04 Coeff-Com: -0.163D-03-0.372D-03 0.123D-01-0.547D-01-0.164D-01 0.106D+01 Coeff: 0.159D-05-0.364D-05 0.925D-05 0.995D-05-0.110D-04-0.647D-04 Coeff: -0.163D-03-0.372D-03 0.123D-01-0.547D-01-0.164D-01 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=1.57D-07 DE=-2.05D-12 OVMax= 2.95D-07 Cycle 13 Pass 1 IDiag 1: E= -472.347252060113 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.42D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -472.347252060113 IErMin=13 ErrMin= 9.42D-08 ErrMax= 9.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-13 BMatP= 1.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-06-0.782D-06 0.330D-05 0.261D-06-0.125D-04-0.557D-04 Coeff-Com: 0.737D-04 0.117D-02-0.595D-02-0.141D-01 0.252D+00-0.175D+01 Coeff-Com: 0.251D+01 Coeff: 0.357D-06-0.782D-06 0.330D-05 0.261D-06-0.125D-04-0.557D-04 Coeff: 0.737D-04 0.117D-02-0.595D-02-0.141D-01 0.252D+00-0.175D+01 Coeff: 0.251D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.58D-08 MaxDP=2.40D-07 DE=-1.36D-12 OVMax= 5.03D-07 Cycle 14 Pass 1 IDiag 1: E= -472.347252060114 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.76D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -472.347252060114 IErMin=14 ErrMin= 2.76D-08 ErrMax= 2.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-14 BMatP= 6.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-07-0.251D-07 0.188D-06-0.667D-06-0.377D-05-0.183D-04 Coeff-Com: -0.338D-06 0.471D-03-0.289D-02-0.359D-02 0.805D-01-0.314D+00 Coeff-Com: -0.119D+00 0.136D+01 Coeff: 0.323D-07-0.251D-07 0.188D-06-0.667D-06-0.377D-05-0.183D-04 Coeff: -0.338D-06 0.471D-03-0.289D-02-0.359D-02 0.805D-01-0.314D+00 Coeff: -0.119D+00 0.136D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=1.11D-07 DE=-9.09D-13 OVMax= 2.05D-07 Cycle 15 Pass 1 IDiag 1: E= -472.347252060114 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.47D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -472.347252060114 IErMin=15 ErrMin= 1.47D-09 ErrMax= 1.47D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-16 BMatP= 5.68D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.740D-08-0.226D-07 0.684D-09 0.154D-06 0.855D-06 0.242D-05 Coeff-Com: -0.937D-05-0.876D-04 0.729D-03-0.245D-03-0.173D-01 0.132D+00 Coeff-Com: -0.140D+00-0.117D+00 0.114D+01 Coeff: 0.740D-08-0.226D-07 0.684D-09 0.154D-06 0.855D-06 0.242D-05 Coeff: -0.937D-05-0.876D-04 0.729D-03-0.245D-03-0.173D-01 0.132D+00 Coeff: -0.140D+00-0.117D+00 0.114D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.75D-10 MaxDP=7.28D-09 DE= 4.55D-13 OVMax= 1.08D-08 SCF Done: E(ROHF) = -472.347252060 A.U. after 15 cycles NFock= 15 Conv=0.67D-09 -V/T= 2.0005 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 4.721263864371D+02 PE=-1.214306520451D+03 EE= 2.245804633349D+02 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Fri Apr 5 16:46:37 2019, MaxMem= 33554432 cpu: 0.5 (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 = 1.0000 = 2.0000 S= 1.0000 ExpMin= 3.99D-02 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 7.00D-06 Largest core mixing into a valence orbital is 5.50D-06 Largest valence mixing into a core orbital is 7.45D-06 Largest core mixing into a valence orbital is 5.87D-06 Range of M.O.s used for correlation: 2 50 NBasis= 50 NAE= 13 NBE= 11 NFC= 1 NFV= 0 NROrb= 49 NOA= 12 NOB= 10 NVA= 37 NVB= 39 Singles contribution to E2= -0.7865690339D-02 Leave Link 801 at Fri Apr 5 16:46:37 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= 2 MOrb= 12 LenV= 33323935 LASXX= 148632 LTotXX= 148632 LenRXX= 148632 LTotAB= 170373 MaxLAS= 873180 LenRXY= 873180 NonZer= 920808 LenScr= 1966080 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2987892 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 12. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Begin second half transformation for I= 10. Complete sort for second half transformation. Second half transformation complete. ModeAB= 2 MOrb= 10 LenV= 33323935 LASXX= 129815 LTotXX= 129815 LenRXX= 727650 LTotAB= 83511 MaxLAS= 727650 LenRXY= 83511 NonZer= 767340 LenScr= 1572864 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2384025 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 10. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Begin second half transformation for I= 10. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1554315951D-01 E2= -0.4753360767D-01 alpha-beta T2 = 0.8523735063D-01 E2= -0.2421102270D+00 beta-beta T2 = 0.2479587116D-01 E2= -0.5272807008D-01 ANorm= 0.1063785515D+01 E2 = -0.3502375951D+00 EUMP2 = -0.47269748965517D+03 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.47234725206D+03 E(PMP2)= -0.47269748966D+03 Leave Link 804 at Fri Apr 5 16:46:39 2019, MaxMem= 33554432 cpu: 1.4 (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=1639108. 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= 1275 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= 352 NAB= 120 NAA= 66 NBB= 45. DD1Dir will call FoFMem 1 times, MxPair= 352 NAB= 120 NAA= 66 NBB= 45. MP4(R+Q)= -0.25593324D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 9.9018614D-02 conv= 1.00D-05. RLE energy= -0.3433896104 E3= 0.93580491D-02 EROMP3= -0.47268813161D+03 E4(SDQ)= -0.12516401D-01 ROMP4(SDQ)= -0.47270064801D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.34324204 E(Corr)= -472.69049410 NORM(A)= 0.10604307D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 352 NAB= 120 NAA= 66 NBB= 45. Norm of the A-vectors is 5.8805386D-01 conv= 1.00D-05. RLE energy= -0.3412710857 DE(Corr)= -0.33308738 E(CORR)= -472.68033944 Delta= 1.02D-02 NORM(A)= 0.10592516D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 352 NAB= 120 NAA= 66 NBB= 45. Norm of the A-vectors is 4.5077573D-01 conv= 1.00D-05. RLE energy= -0.3454227862 DE(Corr)= -0.33653896 E(CORR)= -472.68379102 Delta=-3.45D-03 NORM(A)= 0.10619528D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 352 NAB= 120 NAA= 66 NBB= 45. Norm of the A-vectors is 2.8948321D-01 conv= 1.00D-05. RLE energy= -0.3500211948 DE(Corr)= -0.34087671 E(CORR)= -472.68812877 Delta=-4.34D-03 NORM(A)= 0.10716352D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 352 NAB= 120 NAA= 66 NBB= 45. Norm of the A-vectors is 1.0724649D-01 conv= 1.00D-05. RLE energy= -0.3493598442 DE(Corr)= -0.35194667 E(CORR)= -472.69919873 Delta=-1.11D-02 NORM(A)= 0.10696967D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 352 NAB= 120 NAA= 66 NBB= 45. Norm of the A-vectors is 1.6663148D-02 conv= 1.00D-05. RLE energy= -0.3494276521 DE(Corr)= -0.34898354 E(CORR)= -472.69623560 Delta= 2.96D-03 NORM(A)= 0.10706465D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 352 NAB= 120 NAA= 66 NBB= 45. Norm of the A-vectors is 4.0775994D-03 conv= 1.00D-05. RLE energy= -0.3493985340 DE(Corr)= -0.34942000 E(CORR)= -472.69667206 Delta=-4.36D-04 NORM(A)= 0.10707526D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 352 NAB= 120 NAA= 66 NBB= 45. Norm of the A-vectors is 2.1172024D-03 conv= 1.00D-05. RLE energy= -0.3494116541 DE(Corr)= -0.34942225 E(CORR)= -472.69667431 Delta=-2.25D-06 NORM(A)= 0.10707627D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 352 NAB= 120 NAA= 66 NBB= 45. Norm of the A-vectors is 7.2869130D-04 conv= 1.00D-05. RLE energy= -0.3494120730 DE(Corr)= -0.34940669 E(CORR)= -472.69665875 Delta= 1.56D-05 NORM(A)= 0.10707699D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 352 NAB= 120 NAA= 66 NBB= 45. Norm of the A-vectors is 2.1135364D-04 conv= 1.00D-05. RLE energy= -0.3494078357 DE(Corr)= -0.34941053 E(CORR)= -472.69666259 Delta=-3.84D-06 NORM(A)= 0.10707656D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 352 NAB= 120 NAA= 66 NBB= 45. Norm of the A-vectors is 7.4598920D-05 conv= 1.00D-05. RLE energy= -0.3494096520 DE(Corr)= -0.34940950 E(CORR)= -472.69666156 Delta= 1.03D-06 NORM(A)= 0.10707662D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 352 NAB= 120 NAA= 66 NBB= 45. Norm of the A-vectors is 2.4296221D-05 conv= 1.00D-05. RLE energy= -0.3494094503 DE(Corr)= -0.34940946 E(CORR)= -472.69666152 Delta= 3.68D-08 NORM(A)= 0.10707664D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 352 NAB= 120 NAA= 66 NBB= 45. Norm of the A-vectors is 1.1908856D-05 conv= 1.00D-05. RLE energy= -0.3494097541 DE(Corr)= -0.34940965 E(CORR)= -472.69666171 Delta=-1.88D-07 NORM(A)= 0.10707668D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 352 NAB= 120 NAA= 66 NBB= 45. Norm of the A-vectors is 5.5232444D-06 conv= 1.00D-05. RLE energy= -0.3494097157 DE(Corr)= -0.34940966 E(CORR)= -472.69666172 Delta=-9.47D-09 NORM(A)= 0.10707671D+01 CI/CC converged in 14 iterations to DelEn=-9.47D-09 Conv= 1.00D-07 ErrA1= 5.52D-06 Conv= 1.00D-05 Largest amplitude= 6.81D-02 Time for triples= 31.75 seconds. T4(CCSD)= -0.15015204D-01 T5(CCSD)= 0.10931506D-02 CCSD(T)= -0.47271058377D+03 Discarding MO integrals. Leave Link 913 at Fri Apr 5 16:48:56 2019, MaxMem= 33554432 cpu: 43.1 (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) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state is 3-SG. Alpha occ. eigenvalues -- -92.08764 -20.64023 -9.08230 -6.77008 -6.77008 Alpha occ. eigenvalues -- -6.75946 -1.43548 -0.95385 -0.64933 -0.64933 Alpha occ. eigenvalues -- -0.63008 -0.41569 -0.41569 Alpha virt. eigenvalues -- 0.07070 0.09228 0.10299 0.10299 0.19956 Alpha virt. eigenvalues -- 0.23513 0.24548 0.24548 0.31852 0.31852 Alpha virt. eigenvalues -- 0.40314 0.44364 0.44364 0.61097 0.74111 Alpha virt. eigenvalues -- 0.74111 0.77651 0.94403 1.00882 1.00882 Alpha virt. eigenvalues -- 1.01039 1.01039 1.04654 1.04654 1.26972 Alpha virt. eigenvalues -- 1.29416 1.29416 1.51346 1.55352 1.55352 Alpha virt. eigenvalues -- 1.73211 2.84130 3.54173 3.54173 3.63892 Alpha virt. eigenvalues -- 3.63892 3.69014 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -92.08764 -20.64023 -9.08230 -6.77008 -6.77008 1 1 O 1S 0.00001 0.99735 -0.00013 0.00052 0.00000 2 2S 0.00002 0.01613 0.00056 -0.00075 0.00000 3 3S 0.00001 -0.00873 0.00063 -0.00025 0.00000 4 4S 0.00028 -0.00294 0.00573 -0.00075 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00011 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.00002 0.00170 0.00017 -0.00111 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00003 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ -0.00006 -0.00400 -0.00133 0.00031 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00012 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00012 -0.00079 0.00259 -0.00017 0.00000 14 8D 0 -0.00003 0.00011 -0.00005 -0.00060 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00013 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 9D 0 -0.00009 -0.00113 -0.00192 0.00041 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00008 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 S 1S 1.00127 0.00000 -0.27493 -0.00191 0.00000 25 2S -0.00444 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45 41 10D 0 0.01962 42 10D+1 0.00000 0.01308 43 10D-1 0.00000 0.00000 0.01308 44 10D+2 0.00000 0.00000 0.00000 0.00000 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 11D 0 -0.00417 0.00000 0.00000 0.00000 0.00000 47 11D+1 0.00000 0.00053 0.00000 0.00000 0.00000 48 11D-1 0.00000 0.00000 0.00053 0.00000 0.00000 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 11D 0 0.00343 47 11D+1 0.00000 0.00138 48 11D-1 0.00000 0.00000 0.00138 49 11D+2 0.00000 0.00000 0.00000 0.00000 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.99921 0.99961 0.99961 0.00000 2 2S 0.86761 0.43380 0.43380 0.00000 3 3S 1.06264 0.53132 0.53132 0.00000 4 4S 0.11440 0.05720 0.05720 0.00000 5 5PX 0.92971 0.55807 0.37163 0.18644 6 5PY 0.92971 0.55807 0.37163 0.18644 7 5PZ 0.83565 0.41783 0.41783 0.00000 8 6PX 0.68097 0.38218 0.29879 0.08339 9 6PY 0.68097 0.38218 0.29879 0.08339 10 6PZ 0.49342 0.24671 0.24671 0.00000 11 7PX 0.03763 0.01396 0.02366 -0.00970 12 7PY 0.03763 0.01396 0.02366 -0.00970 13 7PZ -0.00129 -0.00065 -0.00065 0.00000 14 8D 0 0.00749 0.00375 0.00375 0.00000 15 8D+1 0.00384 0.00192 0.00193 -0.00001 16 8D-1 0.00384 0.00192 0.00193 -0.00001 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 0.00415 0.00207 0.00207 0.00000 20 9D+1 0.01571 0.00501 0.01070 -0.00568 21 9D-1 0.01571 0.00501 0.01070 -0.00568 22 9D+2 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 2 S 1S 2.00010 1.00005 1.00005 0.00000 25 2S 2.00651 1.00325 1.00325 0.00000 26 3S 0.99612 0.49806 0.49806 0.00000 27 4S 0.80739 0.40370 0.40370 0.00000 28 5S -0.00170 -0.00085 -0.00085 0.00000 29 6PX 1.99611 0.99882 0.99729 0.00153 30 6PY 1.99611 0.99882 0.99729 0.00153 31 6PZ 1.99591 0.99795 0.99795 0.00000 32 7PX 0.72442 0.55404 0.17038 0.38366 33 7PY 0.72442 0.55404 0.17038 0.38366 34 7PZ 0.64612 0.32306 0.32306 0.00000 35 8PX 0.54413 0.42912 0.11501 0.31411 36 8PY 0.54413 0.42912 0.11501 0.31411 37 8PZ 0.12604 0.06302 0.06302 0.00000 38 9PX 0.01066 0.01317 -0.00251 0.01568 39 9PY 0.01066 0.01317 -0.00251 0.01568 40 9PZ -0.00796 -0.00398 -0.00398 0.00000 41 10D 0 0.06327 0.03163 0.03163 0.00000 42 10D+1 0.05260 0.03533 0.01727 0.01805 43 10D-1 0.05260 0.03533 0.01727 0.01805 44 10D+2 0.00000 0.00000 0.00000 0.00000 45 10D-2 0.00000 0.00000 0.00000 0.00000 46 11D 0 -0.01507 -0.00753 -0.00753 0.00000 47 11D+1 0.00421 0.00837 -0.00415 0.01252 48 11D-1 0.00421 0.00837 -0.00415 0.01252 49 11D+2 0.00000 0.00000 0.00000 0.00000 50 11D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 O 8.579130 0.139870 2 S 0.139870 15.141130 Atomic-Atomic Spin Densities. 1 2 1 O 0.832698 -0.323823 2 S -0.323823 1.814949 Mulliken charges and spin densities: 1 2 1 O -0.719000 0.508874 2 S 0.719000 1.491126 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O -0.719000 0.508874 2 S 0.719000 1.491126 Electronic spatial extent (au): = 83.0177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.2094 Tot= 2.2094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6173 YY= -17.6173 ZZ= -19.0328 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4719 YY= 0.4719 ZZ= -0.9437 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.9525 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7537 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7537 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19.5247 YYYY= -19.5247 ZZZZ= -69.9265 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.5082 XXZZ= -15.7133 YYZZ= -15.7133 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.525241861867D+01 E-N=-1.214306520458D+03 KE= 4.721263864371D+02 Symmetry A1 KE= 3.893584955648D+02 Symmetry A2 KE= 5.143567880008D-52 Symmetry B1 KE= 4.138394543615D+01 Symmetry B2 KE= 4.138394543615D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -92.087645 121.181076 2 O -20.640233 29.209203 3 O -9.082297 18.709038 4 O -6.770083 17.584157 5 O -6.770083 17.594542 6 O -6.759459 17.594542 7 O -1.435480 2.816684 8 O -0.953847 2.790906 9 O -0.649334 2.388182 10 O -0.649334 1.990294 11 O -0.630084 1.990294 12 O -0.415689 2.214273 13 O -0.415689 2.214273 14 V 0.070703 0.306955 15 V 0.092284 0.305430 16 V 0.102990 0.222996 17 V 0.102990 0.222996 18 V 0.199561 0.729299 19 V 0.235129 1.033417 20 V 0.245481 0.393225 21 V 0.245481 0.393225 22 V 0.318518 0.591957 23 V 0.318518 0.591957 24 V 0.403139 0.937490 25 V 0.443640 0.919330 26 V 0.443640 0.919330 27 V 0.610972 1.732836 28 V 0.741111 2.630964 29 V 0.741111 2.630964 30 V 0.776511 2.804307 31 V 0.944030 2.159975 32 V 1.008823 1.281013 33 V 1.008823 1.281013 34 V 1.010390 1.718408 35 V 1.010390 1.718408 36 V 1.046541 1.854467 37 V 1.046541 1.854467 38 V 1.269721 2.510797 39 V 1.294163 2.589927 40 V 1.294163 2.589927 41 V 1.513462 4.088107 42 V 1.553519 3.351842 43 V 1.553519 3.351842 44 V 1.732112 3.833418 45 V 2.841296 5.423416 46 V 3.541725 4.802253 47 V 3.541725 4.802253 48 V 3.638919 4.938745 49 V 3.638919 4.938745 50 V 3.690139 5.338446 Total kinetic energy from orbitals= 4.765549332543D+02 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 S(33) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.561111 0.561111 -1.122223 2 Atom 1.442502 1.442502 -2.885004 -------------------------------------------------------- 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 -1.1222 81.203 28.975 27.086 0.0000 0.0000 1.0000 1 O(17) Bbb 0.5611 -40.602 -14.488 -13.543 1.0000 0.0000 0.0000 Bcc 0.5611 -40.602 -14.488 -13.543 0.0000 1.0000 0.0000 Baa -2.8850 -118.282 -42.206 -39.455 0.0000 0.0000 1.0000 2 S(33) Bbb 1.4425 59.141 21.103 19.727 0.0000 1.0000 0.0000 Bcc 1.4425 59.141 21.103 19.727 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 16:48:56 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\O1S1(3)\LOOS\05-Apr -2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfp rint\\G2\\0,3\O\S,1,1.49681906\\Version=ES64L-G09RevD.01\State=3-SG\HF =-472.3472521\MP2=-472.6974897\MP3=-472.6881316\PUHF=-472.3472521\PMP2 -0=-472.6974897\MP4SDQ=-472.700648\CCSD=-472.6966617\CCSD(T)=-472.7105 838\RMSD=6.749e-10\PG=C*V [C*(O1S1)]\\@ THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 0 hours 0 minutes 46.4 seconds. File lengths (MBytes): RWF= 98 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 16:48:56 2019.