Entering Gaussian System, Link 0=g09 Input=P2.inp Output=P2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193204.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193205. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVTZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=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 Mar 27 04:53:36 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P P 1 PP Variables: PP 1.89532 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= 31 31 AtmWgt= 30.9737634 30.9737634 NucSpn= 1 1 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 1.1316000 1.1316000 AtZNuc= 15.0000000 15.0000000 Leave Link 101 at Wed Mar 27 04:53:37 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 15 0 0.000000 0.000000 0.000000 2 15 0 0.000000 0.000000 1.895316 --------------------------------------------------------------------- Stoichiometry P2 Framework group D*H[C*(P.P)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.947658 2 15 0 0.000000 0.000000 -0.947658 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 9.0842665 9.0842665 Leave Link 202 at Wed Mar 27 04:53:37 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 24 primitive shells out of 120 were deleted. AO basis set (Overlap normalization): Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 1.790814276611 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 1.790814276611 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 1.790814276611 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 1.790814276611 0.6158000000D+00 0.1000000000D+01 Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.790814276611 0.1055000000D+00 0.1000000000D+01 Atom P1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.790814276611 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 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 1.790814276611 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 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.790814276611 0.8010000000D+00 0.1000000000D+01 Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.790814276611 0.9714000000D-01 0.1000000000D+01 Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.790814276611 0.2160000000D+00 0.1000000000D+01 Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.790814276611 0.6520000000D+00 0.1000000000D+01 Atom P1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 1.790814276611 0.4520000000D+00 0.1000000000D+01 Atom P2 Shell 13 S 11 bf 35 - 35 0.000000000000 0.000000000000 -1.790814276611 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 P2 Shell 14 S 9 bf 36 - 36 0.000000000000 0.000000000000 -1.790814276611 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 P2 Shell 15 S 9 bf 37 - 37 0.000000000000 0.000000000000 -1.790814276611 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 P2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -1.790814276611 0.6158000000D+00 0.1000000000D+01 Atom P2 Shell 17 S 1 bf 39 - 39 0.000000000000 0.000000000000 -1.790814276611 0.1055000000D+00 0.1000000000D+01 Atom P2 Shell 18 P 6 bf 40 - 42 0.000000000000 0.000000000000 -1.790814276611 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 P2 Shell 19 P 6 bf 43 - 45 0.000000000000 0.000000000000 -1.790814276611 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 P2 Shell 20 P 1 bf 46 - 48 0.000000000000 0.000000000000 -1.790814276611 0.8010000000D+00 0.1000000000D+01 Atom P2 Shell 21 P 1 bf 49 - 51 0.000000000000 0.000000000000 -1.790814276611 0.9714000000D-01 0.1000000000D+01 Atom P2 Shell 22 D 1 bf 52 - 56 0.000000000000 0.000000000000 -1.790814276611 0.2160000000D+00 0.1000000000D+01 Atom P2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 -1.790814276611 0.6520000000D+00 0.1000000000D+01 Atom P2 Shell 24 F 1 bf 62 - 68 0.000000000000 0.000000000000 -1.790814276611 0.4520000000D+00 0.1000000000D+01 There are 18 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 18 symmetry adapted cartesian basis functions of B1U symmetry. There are 9 symmetry adapted cartesian basis functions of B2U symmetry. There are 9 symmetry adapted cartesian basis functions of B3U symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 68 basis functions, 190 primitive gaussians, 78 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 62.8205847303 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= 1 SFac= 4.00D+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 Mar 27 04:53:37 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 68 RedAO= T EigKep= 2.78D-03 NBF= 15 3 8 8 3 15 8 8 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 15 3 8 8 3 15 8 8 Leave Link 302 at Wed Mar 27 04:53:37 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 04:53:37 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 9.71D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -680.814344916195 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTG) (DLTG) (DLTU) (DLTU) (PHIU) (PHIU) (PIG) (PIG) (PHIG) (PHIG) (SGU) (PIU) (PIU) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Leave Link 401 at Wed Mar 27 04:53:37 2019, MaxMem= 33554432 cpu: 0.1 (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=4809903. IVT= 38098 IEndB= 38098 NGot= 33554432 MDV= 32790873 LenX= 32790873 LenY= 32784348 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -681.432785046281 DIIS: error= 6.55D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -681.432785046281 IErMin= 1 ErrMin= 6.55D-02 ErrMax= 6.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-01 BMatP= 1.74D-01 IDIUse=3 WtCom= 3.45D-01 WtEn= 6.55D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.385 Goal= None Shift= 0.000 GapD= 0.385 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.68D-03 MaxDP=5.92D-02 OVMax= 7.22D-02 Cycle 2 Pass 1 IDiag 1: E= -681.461288349489 Delta-E= -0.028503303208 Rises=F Damp=T DIIS: error= 3.26D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -681.461288349489 IErMin= 2 ErrMin= 3.26D-02 ErrMax= 3.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-02 BMatP= 1.74D-01 IDIUse=3 WtCom= 6.74D-01 WtEn= 3.26D-01 Coeff-Com: -0.942D+00 0.194D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.635D+00 0.163D+01 Gap= 0.393 Goal= None Shift= 0.000 RMSDP=1.75D-03 MaxDP=2.93D-02 DE=-2.85D-02 OVMax= 1.99D-02 Cycle 3 Pass 1 IDiag 1: E= -681.489392094780 Delta-E= -0.028103745291 Rises=F Damp=F DIIS: error= 2.02D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -681.489392094780 IErMin= 3 ErrMin= 2.02D-03 ErrMax= 2.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-05 BMatP= 4.24D-02 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02 Coeff-Com: -0.102D-03-0.103D-01 0.101D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.100D-03-0.101D-01 0.101D+01 Gap= 0.393 Goal= None Shift= 0.000 RMSDP=2.12D-04 MaxDP=3.35D-03 DE=-2.81D-02 OVMax= 6.49D-03 Cycle 4 Pass 1 IDiag 1: E= -681.489553811245 Delta-E= -0.000161716464 Rises=F Damp=F DIIS: error= 5.53D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -681.489553811245 IErMin= 4 ErrMin= 5.53D-04 ErrMax= 5.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-06 BMatP= 8.46D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.53D-03 Coeff-Com: 0.332D-01-0.705D-01-0.826D-01 0.112D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.330D-01-0.702D-01-0.822D-01 0.112D+01 Gap= 0.394 Goal= None Shift= 0.000 RMSDP=7.05D-05 MaxDP=1.19D-03 DE=-1.62D-04 OVMax= 2.07D-03 Cycle 5 Pass 1 IDiag 1: E= -681.489575264623 Delta-E= -0.000021453379 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -681.489575264623 IErMin= 5 ErrMin= 1.24D-04 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-07 BMatP= 8.18D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: -0.495D-02 0.120D-01-0.424D-01-0.232D+00 0.127D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.495D-02 0.120D-01-0.424D-01-0.232D+00 0.127D+01 Gap= 0.394 Goal= None Shift= 0.000 RMSDP=2.25D-05 MaxDP=3.38D-04 DE=-2.15D-05 OVMax= 6.89D-04 Cycle 6 Pass 1 IDiag 1: E= -681.489576953765 Delta-E= -0.000001689142 Rises=F Damp=F DIIS: error= 2.45D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -681.489576953765 IErMin= 6 ErrMin= 2.45D-05 ErrMax= 2.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 5.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-03-0.119D-02 0.126D-01 0.139D-01-0.231D+00 0.121D+01 Coeff: 0.409D-03-0.119D-02 0.126D-01 0.139D-01-0.231D+00 0.121D+01 Gap= 0.394 Goal= None Shift= 0.000 RMSDP=2.91D-06 MaxDP=4.07D-05 DE=-1.69D-06 OVMax= 1.24D-04 Cycle 7 Pass 1 IDiag 1: E= -681.489576993041 Delta-E= -0.000000039276 Rises=F Damp=F DIIS: error= 6.96D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -681.489576993041 IErMin= 7 ErrMin= 6.96D-06 ErrMax= 6.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-10 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-03-0.228D-03-0.225D-02 0.930D-02 0.444D-02-0.403D+00 Coeff-Com: 0.139D+01 Coeff: 0.121D-03-0.228D-03-0.225D-02 0.930D-02 0.444D-02-0.403D+00 Coeff: 0.139D+01 Gap= 0.394 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=1.33D-05 DE=-3.93D-08 OVMax= 4.39D-05 Cycle 8 Pass 1 IDiag 1: E= -681.489576995740 Delta-E= -0.000000002699 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -681.489576995740 IErMin= 8 ErrMin= 2.10D-07 ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-12 BMatP= 7.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-04 0.480D-04 0.355D-03-0.170D-02-0.932D-04 0.736D-01 Coeff-Com: -0.285D+00 0.121D+01 Coeff: -0.250D-04 0.480D-04 0.355D-03-0.170D-02-0.932D-04 0.736D-01 Coeff: -0.285D+00 0.121D+01 Gap= 0.394 Goal= None Shift= 0.000 RMSDP=5.08D-08 MaxDP=6.39D-07 DE=-2.70D-09 OVMax= 1.60D-06 Cycle 9 Pass 1 IDiag 1: E= -681.489576995744 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.38D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -681.489576995744 IErMin= 9 ErrMin= 2.38D-08 ErrMax= 2.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-14 BMatP= 2.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-05-0.878D-05-0.580D-04 0.279D-03 0.517D-04-0.129D-01 Coeff-Com: 0.513D-01-0.266D+00 0.123D+01 Coeff: 0.463D-05-0.878D-05-0.580D-04 0.279D-03 0.517D-04-0.129D-01 Coeff: 0.513D-01-0.266D+00 0.123D+01 Gap= 0.394 Goal= None Shift= 0.000 RMSDP=5.99D-09 MaxDP=7.30D-08 DE=-4.09D-12 OVMax= 1.13D-07 SCF Done: E(ROHF) = -681.489576996 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 6.813876540484D+02 PE=-1.749863163571D+03 EE= 3.241653477964D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 04:53:38 2019, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 9.71D-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 5.44D-04 Largest core mixing into a valence orbital is 2.14D-04 Largest valence mixing into a core orbital is 5.44D-04 Largest core mixing into a valence orbital is 2.14D-04 Range of M.O.s used for correlation: 11 68 NBasis= 68 NAE= 15 NBE= 15 NFC= 10 NFV= 0 NROrb= 58 NOA= 5 NOB= 5 NVA= 53 NVB= 53 Singles contribution to E2= -0.7357130785D-15 Leave Link 801 at Wed Mar 27 04:53:39 2019, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 5 LenV= 33215346 LASXX= 58091 LTotXX= 58091 LenRXX= 120489 LTotAB= 62398 MaxLAS= 502860 LenRXY= 0 NonZer= 178580 LenScr= 720896 LnRSAI= 502860 LnScr1= 1441792 LExtra= 0 Total= 2786037 MaxDsk= -1 SrtSym= T 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= 4 MOrb= 5 LenV= 33215346 LASXX= 58091 LTotXX= 58091 LenRXX= 110009 LTotAB= 51918 MaxLAS= 502860 LenRXY= 0 NonZer= 168100 LenScr= 720896 LnRSAI= 502860 LnScr1= 1441792 LExtra= 0 Total= 2775557 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2198126352D-01 E2= -0.3398005649D-01 alpha-beta T2 = 0.1264437896D+00 E2= -0.2114663401D+00 beta-beta T2 = 0.2198126352D-01 E2= -0.3398005649D-01 ANorm= 0.1081853186D+01 E2 = -0.2794264531D+00 EUMP2 = -0.68176900344881D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.68148957700D+03 E(PMP2)= -0.68176900345D+03 Leave Link 804 at Wed Mar 27 04:53:40 2019, MaxMem= 33554432 cpu: 1.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 10 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=4702969. 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= 2346 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= 70 NAB= 25 NAA= 10 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. MP4(R+Q)= 0.31119378D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.5419130D-01 conv= 1.00D-05. RLE energy= -0.2657505069 E3= -0.16739646D-01 EROMP3= -0.68178574309D+03 E4(SDQ)= 0.12940951D-03 ROMP4(SDQ)= -0.68178561368D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.26504672 E(Corr)= -681.75462372 NORM(A)= 0.10725360D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 4.4639583D-01 conv= 1.00D-05. RLE energy= -0.2746025785 DE(Corr)= -0.28233096 E(CORR)= -681.77190796 Delta=-1.73D-02 NORM(A)= 0.10774881D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.6283172D-01 conv= 1.00D-05. RLE energy= -0.2827031973 DE(Corr)= -0.28814229 E(CORR)= -681.77771928 Delta=-5.81D-03 NORM(A)= 0.10836032D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.1079825D-01 conv= 1.00D-05. RLE energy= -0.2943215736 DE(Corr)= -0.28937839 E(CORR)= -681.77895539 Delta=-1.24D-03 NORM(A)= 0.10956057D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.4425000D-02 conv= 1.00D-05. RLE energy= -0.2949940490 DE(Corr)= -0.29522538 E(CORR)= -681.78480238 Delta=-5.85D-03 NORM(A)= 0.10967927D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.4840573D-02 conv= 1.00D-05. RLE energy= -0.2958475123 DE(Corr)= -0.29542397 E(CORR)= -681.78500097 Delta=-1.99D-04 NORM(A)= 0.10978859D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.4771964D-03 conv= 1.00D-05. RLE energy= -0.2958349184 DE(Corr)= -0.29583953 E(CORR)= -681.78541652 Delta=-4.16D-04 NORM(A)= 0.10978925D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 5.2122185D-04 conv= 1.00D-05. RLE energy= -0.2958397225 DE(Corr)= -0.29583904 E(CORR)= -681.78541604 Delta= 4.84D-07 NORM(A)= 0.10978920D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.5359233D-04 conv= 1.00D-05. RLE energy= -0.2958378665 DE(Corr)= -0.29583757 E(CORR)= -681.78541457 Delta= 1.47D-06 NORM(A)= 0.10978918D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 5.7068110D-05 conv= 1.00D-05. RLE energy= -0.2958388912 DE(Corr)= -0.29583857 E(CORR)= -681.78541557 Delta=-9.99D-07 NORM(A)= 0.10978921D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.2353878D-05 conv= 1.00D-05. RLE energy= -0.2958386360 DE(Corr)= -0.29583860 E(CORR)= -681.78541560 Delta=-3.00D-08 NORM(A)= 0.10978920D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.7576063D-06 conv= 1.00D-05. RLE energy= -0.2958387370 DE(Corr)= -0.29583871 E(CORR)= -681.78541570 Delta=-1.06D-07 NORM(A)= 0.10978921D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.5188566D-06 conv= 1.00D-05. RLE energy= -0.2958387061 DE(Corr)= -0.29583869 E(CORR)= -681.78541569 Delta= 1.23D-08 NORM(A)= 0.10978921D+01 CI/CC converged in 13 iterations to DelEn= 1.23D-08 Conv= 1.00D-07 ErrA1= 1.52D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 15 15 16 16 -0.117213D+00 ABAB 14 14 17 17 -0.117213D+00 Largest amplitude= 1.17D-01 Time for triples= 114.42 seconds. T4(CCSD)= -0.22241623D-01 T5(CCSD)= 0.59631063D-03 CCSD(T)= -0.68180706100D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 05:05:53 2019, MaxMem= 33554432 cpu: 122.5 (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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTG) (DLTG) (PHIU) (PHIU) (DLTU) (DLTU) (PHIG) (PHIG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -79.97334 -79.97333 -7.51630 -7.51561 -5.40821 Alpha occ. eigenvalues -- -5.40715 -5.40715 -5.40689 -5.40689 -5.40590 Alpha occ. eigenvalues -- -0.89983 -0.60600 -0.40640 -0.36971 -0.36971 Alpha virt. eigenvalues -- 0.02410 0.02410 0.17540 0.29180 0.33754 Alpha virt. eigenvalues -- 0.33754 0.37443 0.37840 0.37840 0.40006 Alpha virt. eigenvalues -- 0.46567 0.46567 0.47266 0.47266 0.55357 Alpha virt. eigenvalues -- 0.55357 0.62439 0.78541 0.78541 0.78591 Alpha virt. eigenvalues -- 1.07871 1.35158 1.35254 1.35254 1.42356 Alpha virt. eigenvalues -- 1.42356 1.50328 1.50328 1.51199 1.51199 Alpha virt. eigenvalues -- 1.55136 1.55136 1.64737 1.64737 1.65790 Alpha virt. eigenvalues -- 1.65790 1.71711 1.83016 1.83016 1.90484 Alpha virt. eigenvalues -- 1.93317 1.93317 2.08582 2.08582 2.15452 Alpha virt. eigenvalues -- 2.20460 2.20460 2.62328 2.62328 2.71723 Alpha virt. eigenvalues -- 2.84079 3.06320 4.66315 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -79.97334 -79.97333 -7.51630 -7.51561 -5.40821 1 1 P 1S 0.70783 0.70783 -0.19267 -0.19276 -0.00036 2 2S -0.00237 -0.00233 0.70288 0.70280 0.00156 3 3S 0.00026 0.00038 -0.00583 -0.00702 -0.00117 4 4S -0.00061 -0.00066 0.04315 0.04366 -0.00066 5 5S -0.00007 -0.00006 0.00164 0.00299 0.00034 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ -0.00003 -0.00004 -0.00040 -0.00031 0.67940 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ -0.00001 -0.00014 -0.00018 0.00090 -0.00150 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00004 0.00005 -0.00037 -0.00039 0.05408 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00001 0.00000 -0.00030 -0.00082 0.00074 18 10D 0 0.00000 0.00005 0.00050 0.00003 0.00030 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00001 0.00001 -0.00014 -0.00036 -0.00064 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 -0.00001 -0.00002 -0.00015 0.00005 -0.00006 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 35 2 P 1S 0.70783 -0.70783 -0.19267 0.19276 -0.00036 36 2S -0.00237 0.00233 0.70288 -0.70280 0.00156 37 3S 0.00026 -0.00038 -0.00583 0.00702 -0.00117 38 4S -0.00061 0.00066 0.04315 -0.04366 -0.00066 39 5S -0.00007 0.00006 0.00164 -0.00299 0.00034 40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 6PZ 0.00003 -0.00004 0.00040 -0.00031 -0.67940 43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 7PZ 0.00001 -0.00014 0.00018 0.00090 0.00150 46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 8PZ -0.00004 0.00005 0.00037 -0.00039 -0.05408 49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 9PZ -0.00001 0.00000 0.00030 -0.00082 -0.00074 52 10D 0 0.00000 -0.00005 0.00050 -0.00003 0.00030 53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 11D 0 -0.00001 -0.00001 -0.00014 0.00036 -0.00064 58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 62 12F 0 0.00001 -0.00002 0.00015 0.00005 0.00006 63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O Eigenvalues -- -5.40715 -5.40715 -5.40689 -5.40689 -5.40590 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.00006 2 2S 0.00000 0.00000 0.00000 0.00000 0.00076 3 3S 0.00000 0.00000 0.00000 0.00000 0.00060 4 4S 0.00000 0.00000 0.00000 0.00000 -0.00089 5 5S 0.00000 0.00000 0.00000 0.00000 0.00474 6 6PX 0.00000 0.67923 0.67926 0.00000 0.00000 7 6PY 0.67923 0.00000 0.00000 0.67926 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.68020 9 7PX 0.00000 -0.00277 -0.00366 0.00000 0.00000 10 7PY -0.00277 0.00000 0.00000 -0.00366 0.00000 11 7PZ 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0.00000 0.00000 0.00000 61 62 63 64 65 61 11D-2 0.00000 62 12F 0 0.00000 0.00020 63 12F+1 0.00000 0.00000 0.00031 64 12F-1 0.00000 0.00000 0.00000 0.00031 65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 66 12F-2 0.00000 67 12F+3 0.00000 0.00000 68 12F-3 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 1.92881 0.96441 0.96441 0.00000 3 3S 1.08570 0.54285 0.54285 0.00000 4 4S 0.16248 0.08124 0.08124 0.00000 5 5S 0.64074 0.32037 0.32037 0.00000 6 6PX 1.92610 0.96305 0.96305 0.00000 7 6PY 1.92610 0.96305 0.96305 0.00000 8 6PZ 1.93455 0.96727 0.96727 0.00000 9 7PX 0.48065 0.24032 0.24032 0.00000 10 7PY 0.48065 0.24032 0.24032 0.00000 11 7PZ 0.72745 0.36373 0.36373 0.00000 12 8PX 0.15917 0.07958 0.07958 0.00000 13 8PY 0.15917 0.07958 0.07958 0.00000 14 8PZ 0.21598 0.10799 0.10799 0.00000 15 9PX 0.38369 0.19184 0.19184 0.00000 16 9PY 0.38369 0.19184 0.19184 0.00000 17 9PZ 0.27007 0.13504 0.13504 0.00000 18 10D 0 0.01550 0.00775 0.00775 0.00000 19 10D+1 0.03569 0.01784 0.01784 0.00000 20 10D-1 0.03569 0.01784 0.01784 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.01657 0.00828 0.00828 0.00000 24 11D+1 0.01119 0.00560 0.00560 0.00000 25 11D-1 0.01119 0.00560 0.00560 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00216 0.00108 0.00108 0.00000 29 12F+1 0.00352 0.00176 0.00176 0.00000 30 12F-1 0.00352 0.00176 0.00176 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 35 2 P 1S 1.99998 0.99999 0.99999 0.00000 36 2S 1.92881 0.96441 0.96441 0.00000 37 3S 1.08570 0.54285 0.54285 0.00000 38 4S 0.16248 0.08124 0.08124 0.00000 39 5S 0.64074 0.32037 0.32037 0.00000 40 6PX 1.92610 0.96305 0.96305 0.00000 41 6PY 1.92610 0.96305 0.96305 0.00000 42 6PZ 1.93455 0.96727 0.96727 0.00000 43 7PX 0.48065 0.24032 0.24032 0.00000 44 7PY 0.48065 0.24032 0.24032 0.00000 45 7PZ 0.72745 0.36373 0.36373 0.00000 46 8PX 0.15917 0.07958 0.07958 0.00000 47 8PY 0.15917 0.07958 0.07958 0.00000 48 8PZ 0.21598 0.10799 0.10799 0.00000 49 9PX 0.38369 0.19184 0.19184 0.00000 50 9PY 0.38369 0.19184 0.19184 0.00000 51 9PZ 0.27007 0.13504 0.13504 0.00000 52 10D 0 0.01550 0.00775 0.00775 0.00000 53 10D+1 0.03569 0.01784 0.01784 0.00000 54 10D-1 0.03569 0.01784 0.01784 0.00000 55 10D+2 0.00000 0.00000 0.00000 0.00000 56 10D-2 0.00000 0.00000 0.00000 0.00000 57 11D 0 0.01657 0.00828 0.00828 0.00000 58 11D+1 0.01119 0.00560 0.00560 0.00000 59 11D-1 0.01119 0.00560 0.00560 0.00000 60 11D+2 0.00000 0.00000 0.00000 0.00000 61 11D-2 0.00000 0.00000 0.00000 0.00000 62 12F 0 0.00216 0.00108 0.00108 0.00000 63 12F+1 0.00352 0.00176 0.00176 0.00000 64 12F-1 0.00352 0.00176 0.00176 0.00000 65 12F+2 0.00000 0.00000 0.00000 0.00000 66 12F-2 0.00000 0.00000 0.00000 0.00000 67 12F+3 0.00000 0.00000 0.00000 0.00000 68 12F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 P 14.199844 0.800156 2 P 0.800156 14.199844 Atomic-Atomic Spin Densities. 1 2 1 P 0.000000 0.000000 2 P 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 P 0.000000 0.000000 2 P 0.000000 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 P 0.000000 0.000000 2 P 0.000000 0.000000 Electronic spatial extent (au): = 154.4965 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= -26.4336 YY= -26.4336 ZZ= -25.5295 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3014 YY= -0.3014 ZZ= 0.6027 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= -41.8029 YYYY= -41.8029 ZZZZ= -186.9798 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.9343 XXZZ= -35.5368 YYZZ= -35.5368 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.282058473027D+01 E-N=-1.749863163861D+03 KE= 6.813876540484D+02 Symmetry AG KE= 2.808067353271D+02 Symmetry B1G KE= 1.534214352023D-34 Symmetry B2G KE= 2.954138235717D+01 Symmetry B3G KE= 2.954138235717D+01 Symmetry AU KE= 1.065505033744D-33 Symmetry B1U KE= 2.776879391946D+02 Symmetry B2U KE= 3.190510740620D+01 Symmetry B3U KE= 3.190510740620D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -79.973335 106.215049 2 (SGU)--O -79.973329 106.214978 3 (SGG)--O -7.516302 15.860054 4 (SGU)--O -7.515607 15.872389 5 (SGG)--O -5.408214 14.766719 6 (PIU)--O -5.407147 14.767245 7 (PIU)--O -5.407147 14.767245 8 (PIG)--O -5.406887 14.770691 9 (PIG)--O -5.406887 14.770691 10 (SGU)--O -5.405903 14.807155 11 (SGG)--O -0.899826 1.883992 12 (SGU)--O -0.605997 1.949448 13 (SGG)--O -0.406401 1.677553 14 (PIU)--O -0.369712 1.185309 15 (PIU)--O -0.369712 1.185309 16 (PIG)--V 0.024101 1.180909 17 (PIG)--V 0.024101 1.180909 18 (SGU)--V 0.175401 0.860636 19 (SGG)--V 0.291801 0.812609 20 (PIU)--V 0.337537 0.792170 21 (PIU)--V 0.337537 0.792170 22 (SGG)--V 0.374428 1.295907 23 (DLTG)--V 0.378397 0.751333 24 (DLTG)--V 0.378397 0.751333 25 (SGU)--V 0.400061 1.536211 26 (PIG)--V 0.465669 1.413027 27 (PIG)--V 0.465669 1.413027 28 (PIU)--V 0.472661 1.248156 29 (PIU)--V 0.472661 1.248156 30 (DLTU)--V 0.553567 0.919648 31 (DLTU)--V 0.553567 0.919648 32 (SGU)--V 0.624391 1.923876 33 (PIG)--V 0.785408 1.223454 34 (PIG)--V 0.785408 1.223454 35 (SGG)--V 0.785913 1.513568 36 (SGU)--V 1.078713 2.523046 37 (SGG)--V 1.351575 2.204687 38 (PIU)--V 1.352539 2.175896 39 (PIU)--V 1.352539 2.175896 40 (DLTG)--V 1.423564 1.924257 41 (DLTG)--V 1.423564 1.924257 42 (DLTG)--V 1.503279 2.617754 43 (DLTG)--V 1.503279 2.617754 44 (PHIU)--V 1.511992 1.965602 45 (PHIU)--V 1.511992 1.965602 46 (DLTU)--V 1.551364 2.685288 47 (DLTU)--V 1.551364 2.685288 48 (PHIG)--V 1.647372 2.110371 49 (PHIG)--V 1.647372 2.110371 50 (PIG)--V 1.657897 2.797457 51 (PIG)--V 1.657897 2.797457 52 (SGU)--V 1.717108 2.668528 53 (PIU)--V 1.830158 2.619828 54 (PIU)--V 1.830158 2.619828 55 (SGG)--V 1.904844 4.157855 56 (DLTU)--V 1.933170 2.429718 57 (DLTU)--V 1.933170 2.429718 58 (PIG)--V 2.085822 5.213870 59 (PIG)--V 2.085822 5.213870 60 (SGU)--V 2.154524 4.502638 61 (PIU)--V 2.204598 7.745608 62 (PIU)--V 2.204598 7.745608 63 (PIG)--V 2.623279 5.628004 64 (PIG)--V 2.623279 5.628004 65 (SGU)--V 2.717232 8.608252 66 (SGG)--V 2.840793 7.122632 67 (SGG)--V 3.063202 9.888626 68 (SGU)--V 4.663151 10.847249 Total kinetic energy from orbitals= 6.813876540484D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 P(31) 0.00000 0.00000 0.00000 0.00000 2 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 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 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 Mar 27 05:05:53 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\P2\LOOS\27-Mar-2019\0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\P\P,1,1.8953162\\Version= ES64L-G09RevD.01\State=1-SGG\HF=-681.489577\MP2=-681.7690034\MP3=-681. 7857431\PUHF=-681.489577\PMP2-0=-681.7690034\MP4SDQ=-681.7856137\CCSD= -681.7854157\CCSD(T)=-681.807061\RMSD=5.993e-09\PG=D*H [C*(P1.P1)]\\@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 2 minutes 6.2 seconds. File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 05:05:53 2019.