Entering Gaussian System, Link 0=g09 Input=P.inp Output=P.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42961/Gau-10258.inp" -scrdir="/mnt/beegfs/tmpdir/42961/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10259. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 3-Apr-2019 ****************************************** ----------------------------------------- #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Apr 3 23:43:20 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 4 P NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 IAtWgt= 31 AtmWgt= 30.9737634 NucSpn= 1 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 1.1316000 AtZNuc= 15.0000000 Leave Link 101 at Wed Apr 3 23:43:20 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry P(4) Framework group OH[O(P)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Leave Link 202 at Wed Apr 3 23:43:20 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 12 primitive shells out of 64 were deleted. AO basis set (Overlap normalization): Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.3124000000D+06 0.5764091004D-04 0.4680000000D+05 0.4478410293D-03 0.1065000000D+05 0.2346978532D-02 0.3018000000D+04 0.9772573146D-02 0.9868000000D+03 0.3411096726D-01 0.3574000000D+03 0.1000955474D+00 0.1396000000D+03 0.2340950740D+00 0.5763000000D+02 0.3818858240D+00 0.2460000000D+02 0.3174111914D+00 0.1012000000D+02 0.7089576183D-01 0.1805000000D+01 0.4038263680D-02 Atom P1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.3018000000D+04 -0.1081317431D-04 0.9868000000D+03 -0.2023738393D-03 0.3574000000D+03 -0.1662574110D-02 0.1396000000D+03 -0.1076395590D-01 0.5763000000D+02 -0.4608972279D-01 0.2460000000D+02 -0.1034635888D+00 0.1012000000D+02 0.5591776592D-01 0.4283000000D+01 0.5310306353D+00 0.1805000000D+01 0.5202543715D+00 Atom P1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.3018000000D+04 -0.1892550663D-05 0.9868000000D+03 0.5428187278D-05 0.1396000000D+03 0.2660144015D-03 0.5763000000D+02 0.9877977341D-03 0.2460000000D+02 0.4720659090D-02 0.1012000000D+02 -0.3298171869D-02 0.4283000000D+01 -0.7260629942D-01 0.1805000000D+01 -0.3366220404D+00 0.2782000000D+00 0.1153296401D+01 Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.6158000000D+00 0.1000000000D+01 Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.1055000000D+00 0.1000000000D+01 Atom P1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 0.4090000000D-01 0.1000000000D+01 Atom P1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 0.5049000000D+03 0.2432259834D-02 0.1194000000D+03 0.1929407536D-01 0.3796000000D+02 0.8841910987D-01 0.1395000000D+02 0.2545303458D+00 0.5457000000D+01 0.4398877607D+00 0.2177000000D+01 0.3832874854D+00 Atom P1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 0.1194000000D+03 -0.9580976701D-04 0.3796000000D+02 -0.7898985479D-03 0.1395000000D+02 -0.6425118319D-02 0.5457000000D+01 -0.1491216401D-01 0.2177000000D+01 -0.3173538774D-01 0.2877000000D+00 0.1011555363D+01 Atom P1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 0.8010000000D+00 0.1000000000D+01 Atom P1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 0.9714000000D-01 0.1000000000D+01 Atom P1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 0.3070000000D-01 0.1000000000D+01 Atom P1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 0.2160000000D+00 0.1000000000D+01 Atom P1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 0.6520000000D+00 0.1000000000D+01 Atom P1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 0.7750000000D-01 0.1000000000D+01 Atom P1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 0.4520000000D+00 0.1000000000D+01 Atom P1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 0.1650000000D+00 0.1000000000D+01 There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 11 symmetry adapted cartesian basis functions of B2U symmetry. There are 11 symmetry adapted cartesian basis functions of B3U symmetry. There are 12 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. 50 basis functions, 115 primitive gaussians, 59 cartesian basis functions 9 alpha electrons 6 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Apr 3 23:43:21 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= 4.50D-02 NBF= 12 3 3 3 2 9 9 9 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 3 3 2 9 9 9 Leave Link 302 at Wed Apr 3 23:43:21 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 3 23:43:21 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 3.07D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+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= -340.227801739251 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) The electronic state of the initial guess is 4-A1G. Leave Link 401 at Wed Apr 3 23:43:21 2019, MaxMem= 33554432 cpu: 0.3 (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=2828317. IVT= 30549 IEndB= 30549 NGot= 33554432 MDV= 33302248 LenX= 33302248 LenY= 33298326 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= -340.695028754972 DIIS: error= 6.61D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -340.695028754972 IErMin= 1 ErrMin= 6.61D-02 ErrMax= 6.61D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-02 BMatP= 8.10D-02 IDIUse=3 WtCom= 3.39D-01 WtEn= 6.61D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.204 Goal= None Shift= 0.000 GapD= 0.204 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.28D-03 MaxDP=8.58D-02 OVMax= 1.03D-01 Cycle 2 Pass 1 IDiag 1: E= -340.703548067987 Delta-E= -0.008519313014 Rises=F Damp=T DIIS: error= 3.19D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -340.703548067987 IErMin= 2 ErrMin= 3.19D-02 ErrMax= 3.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-02 BMatP= 8.10D-02 IDIUse=3 WtCom= 6.81D-01 WtEn= 3.19D-01 Coeff-Com: -0.728D+00 0.173D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.496D+00 0.150D+01 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=4.46D-03 MaxDP=8.02D-02 DE=-8.52D-03 OVMax= 1.57D-01 Cycle 3 Pass 1 IDiag 1: E= -340.700720795746 Delta-E= 0.002827272241 Rises=F Damp=F DIIS: error= 1.50D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -340.703548067987 IErMin= 3 ErrMin= 1.50D-02 ErrMax= 1.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-03 BMatP= 1.85D-02 IDIUse=3 WtCom= 8.50D-01 WtEn= 1.50D-01 Coeff-Com: -0.471D+00 0.968D+00 0.503D+00 Coeff-En: 0.000D+00 0.571D+00 0.429D+00 Coeff: -0.401D+00 0.909D+00 0.492D+00 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=3.08D-03 MaxDP=5.88D-02 DE= 2.83D-03 OVMax= 8.83D-02 Cycle 4 Pass 1 IDiag 1: E= -340.715055115208 Delta-E= -0.014334319463 Rises=F Damp=F DIIS: error= 3.85D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -340.715055115208 IErMin= 4 ErrMin= 3.85D-03 ErrMax= 3.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-04 BMatP= 6.04D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.85D-02 Coeff-Com: -0.157D+00 0.319D+00-0.314D-01 0.869D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.151D+00 0.307D+00-0.302D-01 0.874D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=7.49D-04 MaxDP=1.40D-02 DE=-1.43D-02 OVMax= 2.20D-02 Cycle 5 Pass 1 IDiag 1: E= -340.716017537496 Delta-E= -0.000962422288 Rises=F Damp=F DIIS: error= 1.19D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -340.716017537496 IErMin= 5 ErrMin= 1.19D-03 ErrMax= 1.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-05 BMatP= 3.99D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02 Coeff-Com: -0.705D-01 0.138D+00 0.104D+00-0.566D+00 0.139D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.696D-01 0.137D+00 0.103D+00-0.560D+00 0.139D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.53D-04 MaxDP=3.29D-03 DE=-9.62D-04 OVMax= 3.81D-03 Cycle 6 Pass 1 IDiag 1: E= -340.716085921765 Delta-E= -0.000068384269 Rises=F Damp=F DIIS: error= 7.12D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -340.716085921765 IErMin= 6 ErrMin= 7.12D-04 ErrMax= 7.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 4.09D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.12D-03 Coeff-Com: -0.391D-03 0.221D-02-0.137D-01-0.168D+00 0.514D-01 0.113D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.388D-03 0.219D-02-0.136D-01-0.166D+00 0.510D-01 0.113D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.18D-04 MaxDP=4.20D-03 DE=-6.84D-05 OVMax= 6.22D-03 Cycle 7 Pass 1 IDiag 1: E= -340.716123464667 Delta-E= -0.000037542902 Rises=F Damp=F DIIS: error= 3.48D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -340.716123464667 IErMin= 7 ErrMin= 3.48D-05 ErrMax= 3.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-08 BMatP= 1.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-03 0.114D-02-0.234D-02-0.182D-01-0.578D-01 0.271D+00 Coeff-Com: 0.806D+00 Coeff: -0.302D-03 0.114D-02-0.234D-02-0.182D-01-0.578D-01 0.271D+00 Coeff: 0.806D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=2.28D-04 DE=-3.75D-05 OVMax= 2.35D-04 Cycle 8 Pass 1 IDiag 1: E= -340.716123524984 Delta-E= -0.000000060316 Rises=F Damp=F DIIS: error= 2.93D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -340.716123524984 IErMin= 8 ErrMin= 2.93D-06 ErrMax= 2.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-10 BMatP= 2.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-04 0.178D-04-0.120D-03-0.175D-02 0.449D-02-0.192D-02 Coeff-Com: -0.113D+00 0.111D+01 Coeff: -0.165D-04 0.178D-04-0.120D-03-0.175D-02 0.449D-02-0.192D-02 Coeff: -0.113D+00 0.111D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=7.01D-07 MaxDP=1.96D-05 DE=-6.03D-08 OVMax= 2.07D-05 Cycle 9 Pass 1 IDiag 1: E= -340.716123525556 Delta-E= -0.000000000572 Rises=F Damp=F DIIS: error= 2.36D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -340.716123525556 IErMin= 9 ErrMin= 2.36D-07 ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 3.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.446D-05-0.513D-05 0.267D-05 0.883D-04-0.644D-03 0.187D-02 Coeff-Com: 0.171D-01-0.224D+00 0.121D+01 Coeff: 0.446D-05-0.513D-05 0.267D-05 0.883D-04-0.644D-03 0.187D-02 Coeff: 0.171D-01-0.224D+00 0.121D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=7.08D-08 MaxDP=1.18D-06 DE=-5.72D-10 OVMax= 1.25D-06 Cycle 10 Pass 1 IDiag 1: E= -340.716123525559 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.87D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -340.716123525559 IErMin=10 ErrMin= 1.87D-08 ErrMax= 1.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-15 BMatP= 1.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.742D-07-0.182D-06 0.223D-06-0.534D-06 0.456D-04-0.181D-03 Coeff-Com: -0.126D-02 0.221D-01-0.125D+00 0.110D+01 Coeff: -0.742D-07-0.182D-06 0.223D-06-0.534D-06 0.456D-04-0.181D-03 Coeff: -0.126D-02 0.221D-01-0.125D+00 0.110D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.07D-09 MaxDP=9.08D-08 DE=-3.30D-12 OVMax= 1.28D-07 SCF Done: E(ROHF) = -340.716123526 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 = 0.000000000000E+00 KE= 3.407056721808D+02 PE=-8.121947565637D+02 EE= 1.307729608574D+02 Annihilation of the first spin contaminant: S**2 before annihilation 3.7500, after 3.7500 Leave Link 502 at Wed Apr 3 23:43:23 2019, MaxMem= 33554432 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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 = 1.5000 = 3.7500 S= 1.5000 ExpMin= 3.07D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 5.10D-04 Largest core mixing into a valence orbital is 1.91D-04 Largest valence mixing into a core orbital is 5.96D-04 Largest core mixing into a valence orbital is 2.77D-04 Range of M.O.s used for correlation: 6 50 NBasis= 50 NAE= 9 NBE= 6 NFC= 5 NFV= 0 NROrb= 45 NOA= 4 NOB= 1 NVA= 41 NVB= 44 Singles contribution to E2= -0.2321709154D-03 Leave Link 801 at Wed Apr 3 23:43:23 2019, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 33269959 LASXX= 21445 LTotXX= 21445 LenRXX= 21445 LTotAB= 23654 MaxLAS= 318600 LenRXY= 318600 NonZer= 345600 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1257549 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 2 MOrb= 1 LenV= 33269959 LASXX= 5722 LTotXX= 5722 LenRXX= 79650 LTotAB= 5217 MaxLAS= 79650 LenRXY= 5217 NonZer= 86400 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 805763 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 1. (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 = 0.1208584787D-01 E2= -0.2309009609D-01 alpha-beta T2 = 0.3195248279D-01 E2= -0.6122841305D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1021857533D+01 E2 = -0.8455068005D-01 EUMP2 = -0.34080067420561D+03 (S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01 E(PUHF)= -0.34071612353D+03 E(PMP2)= -0.34080067421D+03 Leave Link 804 at Wed Apr 3 23:43:25 2019, MaxMem= 33554432 cpu: 1.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 5 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=2763196. 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= 14 NAB= 4 NAA= 6 NBB= 0. DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. MP4(R+Q)= 0.19426830D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.2027397D-02 conv= 1.00D-05. RLE energy= -0.0817741853 E3= -0.16561991D-01 EROMP3= -0.34081723620D+03 E4(SDQ)= -0.15622054D-02 ROMP4(SDQ)= -0.34081879840D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.81679866E-01 E(Corr)= -340.79780339 NORM(A)= 0.10202709D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 1.3065070D-01 conv= 1.00D-05. RLE energy= -0.0850369993 DE(Corr)= -0.97826819E-01 E(CORR)= -340.81395034 Delta=-1.61D-02 NORM(A)= 0.10220595D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 1.1009490D-01 conv= 1.00D-05. RLE energy= -0.0968332816 DE(Corr)= -0.98465947E-01 E(CORR)= -340.81458947 Delta=-6.39D-04 NORM(A)= 0.10296244D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 3.3542248D-02 conv= 1.00D-05. RLE energy= -0.0990081944 DE(Corr)= -0.10095868 E(CORR)= -340.81708220 Delta=-2.49D-03 NORM(A)= 0.10312353D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 1.9610304D-02 conv= 1.00D-05. RLE energy= -0.1024097340 DE(Corr)= -0.10141967 E(CORR)= -340.81754320 Delta=-4.61D-04 NORM(A)= 0.10337875D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 2.5097403D-03 conv= 1.00D-05. RLE energy= -0.1020129930 DE(Corr)= -0.10210237 E(CORR)= -340.81822590 Delta=-6.83D-04 NORM(A)= 0.10334814D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 9.5836275D-05 conv= 1.00D-05. RLE energy= -0.1020264929 DE(Corr)= -0.10202286 E(CORR)= -340.81814639 Delta= 7.95D-05 NORM(A)= 0.10334924D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 1.4888871D-05 conv= 1.00D-05. RLE energy= -0.1020253727 DE(Corr)= -0.10202570 E(CORR)= -340.81814922 Delta=-2.84D-06 NORM(A)= 0.10334916D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 4.5913713D-06 conv= 1.00D-05. RLE energy= -0.1020255001 DE(Corr)= -0.10202548 E(CORR)= -340.81814900 Delta= 2.20D-07 NORM(A)= 0.10334917D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 1.1088420D-06 conv= 1.00D-05. RLE energy= -0.1020254967 DE(Corr)= -0.10202550 E(CORR)= -340.81814902 Delta=-2.03D-08 NORM(A)= 0.10334916D+01 CI/CC converged in 10 iterations to DelEn=-2.03D-08 Conv= 1.00D-07 ErrA1= 1.11D-06 Conv= 1.00D-05 Largest amplitude= 3.81D-02 Time for triples= 13.19 seconds. T4(CCSD)= -0.39961927D-02 T5(CCSD)= 0.24465623D-05 CCSD(T)= -0.34082214277D+03 Discarding MO integrals. Leave Link 913 at Wed Apr 3 23:44:04 2019, MaxMem= 33554432 cpu: 16.8 (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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (EG) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (EG) (T2G) (A1G) (?A) (A2U) (?A) (?A) (?A) (?A) (?A) (T2G) (T2G) (T2G) (EG) (EG) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (T1U) (T1U) (T1U) (A1G) The electronic state is 4-A1G. Alpha occ. eigenvalues -- -79.98031 -7.52242 -5.42034 -5.42034 -5.42034 Alpha occ. eigenvalues -- -0.83552 -0.39185 -0.39185 -0.39185 Alpha virt. eigenvalues -- 0.08116 0.08526 0.08526 0.08526 0.19484 Alpha virt. eigenvalues -- 0.19484 0.19484 0.19484 0.19484 0.49010 Alpha virt. eigenvalues -- 0.49010 0.49010 0.55601 0.55601 0.55601 Alpha virt. eigenvalues -- 0.55601 0.55601 0.58812 0.63890 0.63890 Alpha virt. eigenvalues -- 0.63890 0.63890 0.63890 0.63890 0.63890 Alpha virt. eigenvalues -- 1.63586 1.63586 1.63586 1.63586 1.63586 Alpha virt. eigenvalues -- 1.85395 1.85395 1.85395 1.85395 1.85395 Alpha virt. eigenvalues -- 1.85395 1.85395 2.26959 2.26959 2.26959 Alpha virt. eigenvalues -- 3.30774 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -79.98031 -7.52242 -5.42034 -5.42034 -5.42034 1 1 P 1S 1.00104 -0.27258 0.00000 0.00000 0.00000 2 2S -0.00338 0.99460 0.00000 0.00000 0.00000 3 3S 0.00045 -0.00902 0.00000 0.00000 0.00000 4 4S -0.00086 0.06077 0.00000 0.00000 0.00000 5 5S -0.00020 0.00308 0.00000 0.00000 0.00000 6 6S 0.00006 -0.00075 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 0.96092 8 7PY 0.00000 0.00000 0.00000 0.96092 0.00000 9 7PZ 0.00000 0.00000 0.96092 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00413 11 8PY 0.00000 0.00000 0.00000 -0.00413 0.00000 12 8PZ 0.00000 0.00000 -0.00413 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 0.07739 14 9PY 0.00000 0.00000 0.00000 0.07739 0.00000 15 9PZ 0.00000 0.00000 0.07739 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00226 17 10PY 0.00000 0.00000 0.00000 0.00226 0.00000 18 10PZ 0.00000 0.00000 0.00226 0.00000 0.00000 19 11PX 0.00000 0.00000 0.00000 0.00000 -0.00065 20 11PY 0.00000 0.00000 0.00000 -0.00065 0.00000 21 11PZ 0.00000 0.00000 -0.00065 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--O (T1U)--O (T1U)--O (T1U)--O (A1G)--V Eigenvalues -- -0.83552 -0.39185 -0.39185 -0.39185 0.08116 1 1 P 1S 0.07487 0.00000 0.00000 0.00000 -0.01703 2 2S -0.28570 0.00000 0.00000 0.00000 0.15410 3 3S 0.61052 0.00000 0.00000 0.00000 0.02532 4 4S 0.07388 0.00000 0.00000 0.00000 -0.04831 5 5S 0.39850 0.00000 0.00000 0.00000 -1.40886 6 6S 0.00459 0.00000 0.00000 0.00000 1.87277 7 7PX 0.00000 0.00000 -0.22785 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 -0.22785 0.00000 9 7PZ 0.00000 -0.22785 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00000 0.57440 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.57440 0.00000 12 8PZ 0.00000 0.57440 0.00000 0.00000 0.00000 13 9PX 0.00000 0.00000 0.15238 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.15238 0.00000 15 9PZ 0.00000 0.15238 0.00000 0.00000 0.00000 16 10PX 0.00000 0.00000 0.41054 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.41054 0.00000 18 10PZ 0.00000 0.41054 0.00000 0.00000 0.00000 19 11PX 0.00000 0.00000 0.01567 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.01567 0.00000 21 11PZ 0.00000 0.01567 0.00000 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V Eigenvalues -- 0.08526 0.08526 0.08526 0.19484 0.19484 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 7 7PX 0.06247 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.06247 0.00000 0.00000 9 7PZ 0.00000 0.06247 0.00000 0.00000 0.00000 10 8PX -0.02780 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 -0.02780 0.00000 0.00000 12 8PZ 0.00000 -0.02780 0.00000 0.00000 0.00000 13 9PX -0.06602 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 -0.06602 0.00000 0.00000 15 9PZ 0.00000 -0.06602 0.00000 0.00000 0.00000 16 10PX -0.60997 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 -0.60997 0.00000 0.00000 18 10PZ 0.00000 -0.60997 0.00000 0.00000 0.00000 19 11PX 1.29360 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 1.29360 0.00000 0.00000 21 11PZ 0.00000 1.29360 0.00000 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.02531 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 -0.06573 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.07043 27 13D 0 0.00000 0.00000 0.00000 -0.03786 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.09832 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.10536 32 14D 0 0.00000 0.00000 0.00000 -0.36747 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.95443 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 1.02273 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13D-2 0.00000 32 14D 0 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 14D-2 0.00000 37 15F 0 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 15F-2 0.00000 42 15F+3 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 16F-1 0.00000 47 16F+2 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 P 1S 1.99998 0.99999 0.99999 0.00000 2 2S 1.93024 0.96512 0.96512 0.00000 3 3S 1.17436 0.58718 0.58718 0.00000 4 4S 0.16975 0.08488 0.08488 0.00000 5 5S 0.71961 0.35981 0.35981 0.00000 6 6S 0.00605 0.00303 0.00303 0.00000 7 7PX 1.92776 0.96889 0.95886 0.01003 8 7PY 1.92776 0.96889 0.95886 0.01003 9 7PZ 1.92776 0.96889 0.95886 0.01003 10 8PX 0.54013 0.54094 -0.00081 0.54175 11 8PY 0.54013 0.54094 -0.00081 0.54175 12 8PZ 0.54013 0.54094 -0.00081 0.54175 13 9PX 0.17127 0.12949 0.04178 0.08771 14 9PY 0.17127 0.12949 0.04178 0.08771 15 9PZ 0.17127 0.12949 0.04178 0.08771 16 10PX 0.35370 0.35352 0.00018 0.35334 17 10PY 0.35370 0.35352 0.00018 0.35334 18 10PZ 0.35370 0.35352 0.00018 0.35334 19 11PX 0.00714 0.00716 -0.00001 0.00717 20 11PY 0.00714 0.00716 -0.00001 0.00717 21 11PZ 0.00714 0.00716 -0.00001 0.00717 22 12D 0 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 P 15.000000 Atomic-Atomic Spin Densities. 1 1 P 3.000000 Mulliken charges and spin densities: 1 2 1 P 0.000000 3.000000 Sum of Mulliken charges = 0.00000 3.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 P 0.000000 3.000000 Electronic spatial extent (au): = 30.3293 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.5980 YY= -13.5980 ZZ= -13.5980 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21.9147 YYYY= -21.9147 ZZZZ= -21.9147 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.3049 XXZZ= -7.3049 YYZZ= -7.3049 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-8.121947554618D+02 KE= 3.407056721808D+02 Symmetry AG KE= 2.479583376509D+02 Symmetry B1G KE= 4.088799706393D-61 Symmetry B2G KE= 4.048070285305D-61 Symmetry B3G KE= 4.594855377703D-61 Symmetry AU KE= 1.187655763849D-60 Symmetry B1U KE= 3.091577817663D+01 Symmetry B2U KE= 3.091577817663D+01 Symmetry B3U KE= 3.091577817663D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -79.980307 106.217912 2 (A1G)--O -7.522424 15.875337 3 (T1U)--O -5.420337 14.776311 4 (T1U)--O -5.420337 14.776311 5 (T1U)--O -5.420337 14.776311 6 (A1G)--O -0.835519 1.885920 7 (T1U)--O -0.391845 1.363155 8 (T1U)--O -0.391845 1.363155 9 (T1U)--O -0.391845 1.363155 10 (A1G)--V 0.081161 0.270896 11 (T1U)--V 0.085260 0.168786 12 (T1U)--V 0.085260 0.168786 13 (T1U)--V 0.085260 0.168786 14 (EG)--V 0.194838 0.284854 15 (T2G)--V 0.194838 0.284854 16 (EG)--V 0.194838 0.284854 17 (T2G)--V 0.194838 0.284854 18 (T2G)--V 0.194838 0.284854 19 (T1U)--V 0.490103 1.237253 20 (T1U)--V 0.490103 1.237253 21 (T1U)--V 0.490103 1.237253 22 (EG)--V 0.556013 0.996312 23 (T2G)--V 0.556013 0.996312 24 (T2G)--V 0.556013 0.996312 25 (EG)--V 0.556013 0.996312 26 (T2G)--V 0.556013 0.996312 27 (A1G)--V 0.588116 1.882372 28 V 0.638904 0.710678 29 (A2U)--V 0.638904 0.710678 30 V 0.638904 0.710678 31 V 0.638904 0.710678 32 V 0.638904 0.710678 33 V 0.638904 0.710678 34 V 0.638904 0.710678 35 (T2G)--V 1.635865 2.754806 36 (T2G)--V 1.635865 2.754806 37 (T2G)--V 1.635865 2.754806 38 (EG)--V 1.635865 2.754806 39 (EG)--V 1.635865 2.754806 40 V 1.853955 2.366845 41 V 1.853955 2.366845 42 V 1.853955 2.366845 43 V 1.853955 2.366845 44 (A2U)--V 1.853955 2.366845 45 V 1.853955 2.366845 46 V 1.853955 2.366845 47 (T1U)--V 2.269594 7.747309 48 (T1U)--V 2.269594 7.747309 49 (T1U)--V 2.269594 7.747309 50 (A1G)--V 3.307740 10.085198 Total kinetic energy from orbitals= 3.447951381315D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 P(31) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 P(31) 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 Apr 3 23:44:04 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\P1(4)\LOOS\03-Apr-20 19\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,4\P\\Version=ES 64L-G09RevD.01\State=4-A1G\HF=-340.7161235\MP2=-340.8006742\MP3=-340.8 172362\PUHF=-340.7161235\PMP2-0=-340.8006742\MP4SDQ=-340.8187984\CCSD= -340.818149\CCSD(T)=-340.8221428\RMSD=4.072e-09\PG=OH [O(P1)]\\@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 3 23:44:04 2019.