Entering Gaussian System, Link 0=g09 Input=ClF.inp Output=ClF.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39892.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39893. 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 25-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVDZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Mon Mar 25 23:53:44 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F Cl 1 R1 Variables: R1 1.64275 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= 19 35 AtmWgt= 18.9984033 34.9688527 NucSpn= 1 3 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 -8.1650000 NMagM= 2.6288670 0.8218740 AtZNuc= 9.0000000 17.0000000 Leave Link 101 at Mon Mar 25 23:53:44 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 9 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.642751 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] 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 9 0 0.000000 0.000000 -1.074106 2 17 0 0.000000 0.000000 0.568645 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 15.2126782 15.2126782 Leave Link 202 at Mon Mar 25 23:53:44 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 12 primitive shells out of 72 were deleted. AO basis set (Overlap normalization): Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.029766717715 0.1471000000D+05 0.7229535153D-03 0.2207000000D+04 0.5569055564D-02 0.5028000000D+03 0.2834429748D-01 0.1426000000D+03 0.1067956983D+00 0.4647000000D+02 0.2878097307D+00 0.1670000000D+02 0.4517054881D+00 0.6356000000D+01 0.2668829077D+00 Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.029766717715 0.1471000000D+05 0.9329717475D-05 0.5028000000D+03 0.3153039638D-03 0.1426000000D+03 -0.3125687006D-02 0.4647000000D+02 -0.1184270573D-01 0.1670000000D+02 -0.1257376908D+00 0.6356000000D+01 -0.9650219096D-01 0.1316000000D+01 0.1094036315D+01 Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.029766717715 0.3897000000D+00 0.1000000000D+01 Atom F1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -2.029766717715 0.2267000000D+02 0.6483402149D-01 0.4977000000D+01 0.3405353598D+00 0.1347000000D+01 0.7346464068D+00 Atom F1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -2.029766717715 0.3471000000D+00 0.1000000000D+01 Atom F1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -2.029766717715 0.1640000000D+01 0.1000000000D+01 Atom Cl2 Shell 7 S 9 bf 15 - 15 0.000000000000 0.000000000000 1.074582379967 0.1279000000D+06 0.2408031561D-03 0.1917000000D+05 0.1868281399D-02 0.4363000000D+04 0.9694154040D-02 0.1236000000D+04 0.3925828587D-01 0.4036000000D+03 0.1257356400D+00 0.1457000000D+03 0.2988351996D+00 0.5681000000D+02 0.4208754485D+00 0.2323000000D+02 0.2365405891D+00 0.6644000000D+01 0.2173229091D-01 Atom Cl2 Shell 8 S 8 bf 16 - 16 0.000000000000 0.000000000000 1.074582379967 0.4363000000D+04 -0.5509651144D-04 0.1236000000D+04 -0.1827052095D-03 0.4036000000D+03 -0.3349963673D-02 0.1457000000D+03 -0.1551112657D-01 0.5681000000D+02 -0.8105480450D-01 0.2323000000D+02 -0.6242986825D-01 0.6644000000D+01 0.5017502668D+00 0.2575000000D+01 0.6035924775D+00 Atom Cl2 Shell 9 S 8 bf 17 - 17 0.000000000000 0.000000000000 1.074582379967 0.4363000000D+04 -0.8775576945D-05 0.1236000000D+04 0.3255402581D-04 0.1457000000D+03 0.1779675118D-02 0.5681000000D+02 0.5055938978D-02 0.2323000000D+02 0.1351339040D-01 0.6644000000D+01 -0.1324943422D+00 0.2575000000D+01 -0.4360576759D+00 0.5371000000D+00 0.1237601371D+01 Atom Cl2 Shell 10 S 1 bf 18 - 18 0.000000000000 0.000000000000 1.074582379967 0.1938000000D+00 0.1000000000D+01 Atom Cl2 Shell 11 P 6 bf 19 - 21 0.000000000000 0.000000000000 1.074582379967 0.4176000000D+03 0.5264464995D-02 0.9833000000D+02 0.3986808520D-01 0.3104000000D+02 0.1648068774D+00 0.1119000000D+02 0.3876806852D+00 0.4249000000D+01 0.4575650195D+00 0.1624000000D+01 0.1513597742D+00 Atom Cl2 Shell 12 P 6 bf 22 - 24 0.000000000000 0.000000000000 1.074582379967 0.9833000000D+02 0.1400555738D-03 0.3104000000D+02 -0.3104349717D-02 0.1119000000D+02 -0.7983955198D-02 0.4249000000D+01 -0.4288879095D-01 0.1624000000D+01 0.1968140533D+00 0.5322000000D+00 0.8722929134D+00 Atom Cl2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 1.074582379967 0.1620000000D+00 0.1000000000D+01 Atom Cl2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 1.074582379967 0.6000000000D+00 0.1000000000D+01 There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 104 primitive gaussians, 34 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 49.2856940974 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 Mon Mar 25 23:53:44 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 1.20D-01 NBF= 16 2 7 7 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 Leave Link 302 at Mon Mar 25 23:53:44 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 25 23:53:45 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -558.367901784030 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) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Mon Mar 25 23:53:45 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=1013436. IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861 LenX= 33452861 LenY= 33451264 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -558.816369015894 DIIS: error= 5.40D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -558.816369015894 IErMin= 1 ErrMin= 5.40D-02 ErrMax= 5.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-02 BMatP= 8.27D-02 IDIUse=3 WtCom= 4.60D-01 WtEn= 5.40D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.568 Goal= None Shift= 0.000 GapD= 0.568 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.99D-03 MaxDP=5.93D-02 OVMax= 5.93D-02 Cycle 2 Pass 1 IDiag 1: E= -558.839206086265 Delta-E= -0.022837070371 Rises=F Damp=F DIIS: error= 1.43D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -558.839206086265 IErMin= 2 ErrMin= 1.43D-02 ErrMax= 1.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-03 BMatP= 8.27D-02 IDIUse=3 WtCom= 8.57D-01 WtEn= 1.43D-01 Coeff-Com: 0.140D+00 0.860D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.120D+00 0.880D+00 Gap= 0.563 Goal= None Shift= 0.000 RMSDP=2.36D-03 MaxDP=2.12D-02 DE=-2.28D-02 OVMax= 3.02D-02 Cycle 3 Pass 1 IDiag 1: E= -558.842945392986 Delta-E= -0.003739306720 Rises=F Damp=F DIIS: error= 6.79D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -558.842945392986 IErMin= 3 ErrMin= 6.79D-03 ErrMax= 6.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-03 BMatP= 7.35D-03 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.79D-02 Coeff-Com: -0.121D-01 0.309D+00 0.703D+00 Coeff-En: 0.000D+00 0.289D-01 0.971D+00 Coeff: -0.113D-01 0.290D+00 0.722D+00 Gap= 0.562 Goal= None Shift= 0.000 RMSDP=7.77D-04 MaxDP=1.09D-02 DE=-3.74D-03 OVMax= 1.31D-02 Cycle 4 Pass 1 IDiag 1: E= -558.844083670297 Delta-E= -0.001138277312 Rises=F Damp=F DIIS: error= 9.88D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -558.844083670297 IErMin= 4 ErrMin= 9.88D-04 ErrMax= 9.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-05 BMatP= 1.67D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.88D-03 Coeff-Com: -0.515D-02-0.389D-01 0.371D-01 0.101D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.510D-02-0.385D-01 0.367D-01 0.101D+01 Gap= 0.561 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=1.28D-03 DE=-1.14D-03 OVMax= 5.55D-04 Cycle 5 Pass 1 IDiag 1: E= -558.844106456934 Delta-E= -0.000022786637 Rises=F Damp=F DIIS: error= 1.75D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -558.844106456934 IErMin= 5 ErrMin= 1.75D-04 ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 2.81D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 Coeff-Com: 0.160D-02-0.202D-01-0.388D-01-0.717D-01 0.113D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.160D-02-0.201D-01-0.388D-01-0.716D-01 0.113D+01 Gap= 0.561 Goal= None Shift= 0.000 RMSDP=4.42D-05 MaxDP=4.96D-04 DE=-2.28D-05 OVMax= 6.69D-04 Cycle 6 Pass 1 IDiag 1: E= -558.844108557302 Delta-E= -0.000002100368 Rises=F Damp=F DIIS: error= 6.59D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -558.844108557302 IErMin= 6 ErrMin= 6.59D-05 ErrMax= 6.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 1.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-03 0.107D-01 0.207D-01-0.306D-01-0.554D+00 0.155D+01 Coeff: -0.524D-03 0.107D-01 0.207D-01-0.306D-01-0.554D+00 0.155D+01 Gap= 0.561 Goal= None Shift= 0.000 RMSDP=1.92D-05 MaxDP=1.90D-04 DE=-2.10D-06 OVMax= 3.44D-04 Cycle 7 Pass 1 IDiag 1: E= -558.844108815744 Delta-E= -0.000000258442 Rises=F Damp=F DIIS: error= 5.16D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -558.844108815744 IErMin= 7 ErrMin= 5.16D-06 ErrMax= 5.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-04-0.896D-03-0.117D-02 0.755D-02 0.315D-01-0.198D+00 Coeff-Com: 0.116D+01 Coeff: 0.183D-04-0.896D-03-0.117D-02 0.755D-02 0.315D-01-0.198D+00 Coeff: 0.116D+01 Gap= 0.561 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=1.61D-05 DE=-2.58D-07 OVMax= 3.66D-05 Cycle 8 Pass 1 IDiag 1: E= -558.844108818387 Delta-E= -0.000000002644 Rises=F Damp=F DIIS: error= 7.16D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -558.844108818387 IErMin= 8 ErrMin= 7.16D-07 ErrMax= 7.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-11 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-04-0.252D-03-0.443D-03 0.253D-03 0.125D-01-0.320D-01 Coeff-Com: -0.381D-01 0.106D+01 Coeff: 0.145D-04-0.252D-03-0.443D-03 0.253D-03 0.125D-01-0.320D-01 Coeff: -0.381D-01 0.106D+01 Gap= 0.561 Goal= None Shift= 0.000 RMSDP=2.03D-07 MaxDP=1.32D-06 DE=-2.64D-09 OVMax= 2.40D-06 Cycle 9 Pass 1 IDiag 1: E= -558.844108818431 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -558.844108818431 IErMin= 9 ErrMin= 1.10D-07 ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-13 BMatP= 3.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.990D-06 0.194D-04 0.292D-04-0.133D-03-0.727D-03 0.471D-02 Coeff-Com: -0.280D-01-0.431D-01 0.107D+01 Coeff: -0.990D-06 0.194D-04 0.292D-04-0.133D-03-0.727D-03 0.471D-02 Coeff: -0.280D-01-0.431D-01 0.107D+01 Gap= 0.561 Goal= None Shift= 0.000 RMSDP=3.38D-08 MaxDP=2.96D-07 DE=-4.37D-11 OVMax= 4.35D-07 Cycle 10 Pass 1 IDiag 1: E= -558.844108818431 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.67D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -558.844108818431 IErMin=10 ErrMin= 1.67D-08 ErrMax= 1.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-14 BMatP= 5.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-06 0.213D-05 0.547D-05 0.148D-04-0.178D-03 0.940D-04 Coeff-Com: 0.431D-02-0.182D-01-0.128D+00 0.114D+01 Coeff: -0.116D-06 0.213D-05 0.547D-05 0.148D-04-0.178D-03 0.940D-04 Coeff: 0.431D-02-0.182D-01-0.128D+00 0.114D+01 Gap= 0.561 Goal= None Shift= 0.000 RMSDP=4.91D-09 MaxDP=4.62D-08 DE=-2.27D-13 OVMax= 4.74D-08 SCF Done: E(ROHF) = -558.844108818 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 5.588542830135D+02 PE=-1.430857427856D+03 EE= 2.638733419268D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 25 23:53:45 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+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 2.89D-04 Largest core mixing into a valence orbital is 1.71D-04 Largest valence mixing into a core orbital is 2.89D-04 Largest core mixing into a valence orbital is 1.71D-04 Range of M.O.s used for correlation: 7 32 NBasis= 32 NAE= 13 NBE= 13 NFC= 6 NFV= 0 NROrb= 26 NOA= 7 NOB= 7 NVA= 19 NVB= 19 Singles contribution to E2= -0.2028965367D-15 Leave Link 801 at Mon Mar 25 23:53:45 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 7 LenV= 33358296 LASXX= 12179 LTotXX= 12179 LenRXX= 12179 LTotAB= 15045 MaxLAS= 108290 LenRXY= 108290 NonZer= 116298 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 841365 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 7. (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= 7 LenV= 33358296 LASXX= 12179 LTotXX= 12179 LenRXX= 108290 LTotAB= 8144 MaxLAS= 108290 LenRXY= 8144 NonZer= 116298 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 837330 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 7. (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 = 0.1143082090D-01 E2= -0.4272288065D-01 alpha-beta T2 = 0.6868643967D-01 E2= -0.2413711211D+00 beta-beta T2 = 0.1143082090D-01 E2= -0.4272288065D-01 ANorm= 0.1044771784D+01 E2 = -0.3268168824D+00 EUMP2 = -0.55917092570082D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.55884410882D+03 E(PMP2)= -0.55917092570D+03 Leave Link 804 at Mon Mar 25 23:53:46 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 6 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=963130. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. MP4(R+Q)= 0.16550457D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 5.8003367D-02 conv= 1.00D-05. RLE energy= -0.3220502240 E3= -0.11713248D-01 EROMP3= -0.55918263895D+03 E4(SDQ)= -0.51025607D-02 ROMP4(SDQ)= -0.55918774151D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.32197967 E(Corr)= -559.16608849 NORM(A)= 0.10429499D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.8585901D-01 conv= 1.00D-05. RLE energy= -0.3244369669 DE(Corr)= -0.33328347 E(CORR)= -559.17739229 Delta=-1.13D-02 NORM(A)= 0.10438143D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.1620162D-01 conv= 1.00D-05. RLE energy= -0.3308865680 DE(Corr)= -0.33495473 E(CORR)= -559.17906355 Delta=-1.67D-03 NORM(A)= 0.10465788D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.2600370D-01 conv= 1.00D-05. RLE energy= -0.3458411982 DE(Corr)= -0.33727788 E(CORR)= -559.18138670 Delta=-2.32D-03 NORM(A)= 0.10559560D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 5.3717844D-02 conv= 1.00D-05. RLE energy= -0.3415800021 DE(Corr)= -0.34446486 E(CORR)= -559.18857368 Delta=-7.19D-03 NORM(A)= 0.10530879D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.9720782D-02 conv= 1.00D-05. RLE energy= -0.3431888027 DE(Corr)= -0.34241219 E(CORR)= -559.18652101 Delta= 2.05D-03 NORM(A)= 0.10542861D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.5420421D-03 conv= 1.00D-05. RLE energy= -0.3431814730 DE(Corr)= -0.34318871 E(CORR)= -559.18729753 Delta=-7.77D-04 NORM(A)= 0.10542911D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 5.9632256D-04 conv= 1.00D-05. RLE energy= -0.3431833564 DE(Corr)= -0.34318409 E(CORR)= -559.18729291 Delta= 4.61D-06 NORM(A)= 0.10542919D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.1244021D-04 conv= 1.00D-05. RLE energy= -0.3431830559 DE(Corr)= -0.34318189 E(CORR)= -559.18729070 Delta= 2.21D-06 NORM(A)= 0.10542922D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 7.9024360D-05 conv= 1.00D-05. RLE energy= -0.3431834849 DE(Corr)= -0.34318307 E(CORR)= -559.18729189 Delta=-1.18D-06 NORM(A)= 0.10542922D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.5069323D-05 conv= 1.00D-05. RLE energy= -0.3431832781 DE(Corr)= -0.34318323 E(CORR)= -559.18729205 Delta=-1.66D-07 NORM(A)= 0.10542923D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 8.8724975D-06 conv= 1.00D-05. RLE energy= -0.3431834380 DE(Corr)= -0.34318342 E(CORR)= -559.18729224 Delta=-1.91D-07 NORM(A)= 0.10542923D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.6014466D-06 conv= 1.00D-05. RLE energy= -0.3431834203 DE(Corr)= -0.34318340 E(CORR)= -559.18729221 Delta= 2.87D-08 NORM(A)= 0.10542924D+01 CI/CC converged in 13 iterations to DelEn= 2.87D-08 Conv= 1.00D-07 ErrA1= 3.60D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 11 11 14 14 -0.110166D+00 Largest amplitude= 1.10D-01 Time for triples= 6.22 seconds. T4(CCSD)= -0.71500934D-02 T5(CCSD)= 0.44353585D-03 CCSD(T)= -0.55919399877D+03 Discarding MO integrals. Leave Link 913 at Mon Mar 25 23:54:11 2019, MaxMem= 33554432 cpu: 10.5 (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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -104.93162 -26.35535 -10.65197 -8.12052 -8.11417 Alpha occ. eigenvalues -- -8.11417 -1.63310 -1.10569 -0.71561 -0.71561 Alpha occ. eigenvalues -- -0.68509 -0.49266 -0.49266 Alpha virt. eigenvalues -- 0.06838 0.69068 0.71730 0.71730 0.77666 Alpha virt. eigenvalues -- 0.90596 0.90596 0.92661 0.92661 1.14137 Alpha virt. eigenvalues -- 1.51498 1.51498 1.56480 2.37847 3.94606 Alpha virt. eigenvalues -- 3.94606 3.96213 3.96213 4.20286 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -104.93162 -26.35535 -10.65197 -8.12052 -8.11417 1 1 F 1S 0.00000 0.99712 -0.00002 0.00010 0.00000 2 2S -0.00001 0.01466 0.00025 -0.00022 0.00000 3 3S 0.00004 -0.00358 0.00027 0.00003 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00010 6 4PZ 0.00000 0.00104 0.00031 -0.00040 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00016 9 5PZ -0.00001 -0.00117 -0.00060 0.00001 0.00000 10 6D 0 -0.00002 -0.00031 -0.00042 -0.00017 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00004 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 Cl 1S 1.00143 -0.00001 -0.27930 -0.00212 0.00000 16 2S -0.00500 -0.00017 1.03640 0.00778 0.00000 17 3S 0.00077 -0.00031 0.03413 -0.00089 0.00000 18 4S -0.00042 0.00120 -0.00915 0.00034 0.00000 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 5PY 0.00000 0.00000 0.00000 0.00000 0.99994 21 5PZ -0.00007 0.00006 -0.00709 0.99878 0.00000 22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.00025 24 6PZ 0.00001 -0.00028 -0.00107 0.00339 0.00000 25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 7PY 0.00000 0.00000 0.00000 0.00000 0.00161 27 7PZ 0.00002 -0.00090 0.00041 0.00033 0.00000 28 8D 0 0.00001 0.00044 0.00042 -0.00053 0.00000 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00037 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -8.11417 -1.63310 -1.10569 -0.71561 -0.71561 1 1 F 1S 0.00000 -0.22099 0.06867 0.00000 0.00000 2 2S 0.00000 0.47202 -0.15347 0.00000 0.00000 3 3S 0.00000 0.53156 -0.21349 0.00000 0.00000 4 4PX 0.00010 0.00000 0.00000 0.00000 0.62519 5 4PY 0.00000 0.00000 0.00000 0.62519 0.00000 6 4PZ 0.00000 0.05311 0.15924 0.00000 0.00000 7 5PX -0.00016 0.00000 0.00000 0.00000 0.42765 8 5PY 0.00000 0.00000 0.00000 0.42765 0.00000 9 5PZ 0.00000 0.03901 0.08854 0.00000 0.00000 10 6D 0 0.00000 0.00852 0.01071 0.00000 0.00000 11 6D+1 0.00004 0.00000 0.00000 0.00000 0.01462 12 6D-1 0.00000 0.00000 0.00000 0.01462 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 Cl 1S 0.00000 0.01859 0.08035 0.00000 0.00000 16 2S 0.00000 -0.06490 -0.28242 0.00000 0.00000 17 3S 0.00000 0.10934 0.50008 0.00000 0.00000 18 4S 0.00000 0.07757 0.49830 0.00000 0.00000 19 5PX 0.99994 0.00000 0.00000 0.00000 -0.08791 20 5PY 0.00000 0.00000 0.00000 -0.08791 0.00000 21 5PZ 0.00000 0.04054 -0.00079 0.00000 0.00000 22 6PX -0.00025 0.00000 0.00000 0.00000 0.20882 23 6PY 0.00000 0.00000 0.00000 0.20882 0.00000 24 6PZ 0.00000 -0.07963 0.00249 0.00000 0.00000 25 7PX 0.00161 0.00000 0.00000 0.00000 0.13204 26 7PY 0.00000 0.00000 0.00000 0.13204 0.00000 27 7PZ 0.00000 -0.01251 0.01923 0.00000 0.00000 28 8D 0 0.00000 0.02999 0.00601 0.00000 0.00000 29 8D+1 -0.00037 0.00000 0.00000 0.00000 -0.03683 30 8D-1 0.00000 0.00000 0.00000 -0.03683 0.00000 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O V V Eigenvalues -- -0.68509 -0.49266 -0.49266 0.06838 0.69068 1 1 F 1S 0.03137 0.00000 0.00000 -0.05254 -0.01040 2 2S -0.08197 0.00000 0.00000 0.08635 -0.06398 3 3S -0.10085 0.00000 0.00000 0.41008 0.49712 4 4PX 0.00000 0.00000 -0.26553 0.00000 0.00000 5 4PY 0.00000 -0.26553 0.00000 0.00000 0.00000 6 4PZ 0.48906 0.00000 0.00000 0.38247 -0.23900 7 5PX 0.00000 0.00000 -0.21252 0.00000 0.00000 8 5PY 0.00000 -0.21252 0.00000 0.00000 0.00000 9 5PZ 0.36259 0.00000 0.00000 0.44695 0.16305 10 6D 0 0.02031 0.00000 0.00000 -0.00032 0.03747 11 6D+1 0.00000 0.00000 0.00188 0.00000 0.00000 12 6D-1 0.00000 0.00188 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 Cl 1S -0.02051 0.00000 0.00000 -0.01966 0.01036 16 2S 0.08227 0.00000 0.00000 0.07510 0.04728 17 3S -0.11891 0.00000 0.00000 -0.12629 0.19593 18 4S -0.25006 0.00000 0.00000 -0.27296 -0.33754 19 5PX 0.00000 0.00000 -0.26131 0.00000 0.00000 20 5PY 0.00000 -0.26131 0.00000 0.00000 0.00000 21 5PZ 0.16707 0.00000 0.00000 -0.20000 0.29824 22 6PX 0.00000 0.00000 0.65136 0.00000 0.00000 23 6PY 0.00000 0.65136 0.00000 0.00000 0.00000 24 6PZ -0.39116 0.00000 0.00000 0.47702 -1.17869 25 7PX 0.00000 0.00000 0.45715 0.00000 0.00000 26 7PY 0.00000 0.45715 0.00000 0.00000 0.00000 27 7PZ -0.16024 0.00000 0.00000 0.73121 1.33893 28 8D 0 0.07196 0.00000 0.00000 0.10385 0.10792 29 8D+1 0.00000 0.00000 0.01490 0.00000 0.00000 30 8D-1 0.00000 0.01490 0.00000 0.00000 0.00000 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.71730 0.71730 0.77666 0.90596 0.90596 1 1 F 1S 0.00000 0.00000 0.01271 0.00000 0.00000 2 2S 0.00000 0.00000 -0.03514 0.00000 0.00000 3 3S 0.00000 0.00000 -0.16977 0.00000 0.00000 4 4PX 0.00000 -0.04041 0.00000 0.29051 0.00000 5 4PY -0.04041 0.00000 0.00000 0.00000 0.29051 6 4PZ 0.00000 0.00000 0.06052 0.00000 0.00000 7 5PX 0.00000 -0.09948 0.00000 -0.12357 0.00000 8 5PY -0.09948 0.00000 0.00000 0.00000 -0.12357 9 5PZ 0.00000 0.00000 -0.12299 0.00000 0.00000 10 6D 0 0.00000 0.00000 -0.02432 0.00000 0.00000 11 6D+1 0.00000 -0.00678 0.00000 -0.03810 0.00000 12 6D-1 -0.00678 0.00000 0.00000 0.00000 -0.03810 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 Cl 1S 0.00000 0.00000 -0.11320 0.00000 0.00000 16 2S 0.00000 0.00000 -0.24119 0.00000 0.00000 17 3S 0.00000 0.00000 -1.77228 0.00000 0.00000 18 4S 0.00000 0.00000 1.91209 0.00000 0.00000 19 5PX 0.00000 0.29167 0.00000 -0.03699 0.00000 20 5PY 0.29167 0.00000 0.00000 0.00000 -0.03699 21 5PZ 0.00000 0.00000 0.04706 0.00000 0.00000 22 6PX 0.00000 -1.17828 0.00000 0.14966 0.00000 23 6PY -1.17828 0.00000 0.00000 0.00000 0.14966 24 6PZ 0.00000 0.00000 -0.17348 0.00000 0.00000 25 7PX 0.00000 1.22174 0.00000 -0.13681 0.00000 26 7PY 1.22174 0.00000 0.00000 0.00000 -0.13681 27 7PZ 0.00000 0.00000 0.03018 0.00000 0.00000 28 8D 0 0.00000 0.00000 -0.25017 0.00000 0.00000 29 8D+1 0.00000 0.12389 0.00000 0.94294 0.00000 30 8D-1 0.12389 0.00000 0.00000 0.00000 0.94294 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 0.92661 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0.00000 29 8D+1 0.00007 0.00000 0.00000 0.00000 0.00000 30 8D-1 0.00000 0.00007 0.00000 0.00000 0.00000 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 2.32990 17 3S -0.04063 0.55469 18 4S -0.10816 0.48437 0.63386 19 5PX 0.00000 0.00000 0.00000 2.15179 20 5PY 0.00000 0.00000 0.00000 0.00000 2.15179 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 6PX 0.00000 0.00000 0.00000 -0.12847 0.00000 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.12847 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7PX 0.00000 0.00000 0.00000 -0.02319 0.00000 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.02319 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5PZ 2.05434 22 6PX 0.00000 0.93576 23 6PY 0.00000 0.00000 0.93576 24 6PZ -0.04435 0.00000 0.00000 0.31874 25 7PX 0.00000 0.40302 0.00000 0.00000 0.45284 26 7PY 0.00000 0.00000 0.40302 0.00000 0.00000 27 7PZ -0.00483 0.00000 0.00000 0.07894 0.00000 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 7PY 0.45284 27 7PZ 0.00000 0.05241 28 8D 0 0.00000 0.00000 0.01223 29 8D+1 0.00000 0.00000 0.00000 0.00316 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00316 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 8D+2 0.00000 32 8D-2 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 F 1S 1.99905 0.99953 0.99953 0.00000 2 2S 0.91470 0.45735 0.45735 0.00000 3 3S 1.05516 0.52758 0.52758 0.00000 4 4PX 1.23656 0.61828 0.61828 0.00000 5 4PY 1.23656 0.61828 0.61828 0.00000 6 4PZ 0.78187 0.39094 0.39094 0.00000 7 5PX 0.74652 0.37326 0.37326 0.00000 8 5PY 0.74652 0.37326 0.37326 0.00000 9 5PZ 0.59110 0.29555 0.29555 0.00000 10 6D 0 0.00361 0.00180 0.00180 0.00000 11 6D+1 0.00095 0.00048 0.00048 0.00000 12 6D-1 0.00095 0.00048 0.00048 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 Cl 1S 2.00009 1.00004 1.00004 0.00000 16 2S 2.00510 1.00255 1.00255 0.00000 17 3S 0.99038 0.49519 0.49519 0.00000 18 4S 0.95139 0.47569 0.47569 0.00000 19 5PX 2.00050 1.00025 1.00025 0.00000 20 5PY 2.00050 1.00025 1.00025 0.00000 21 5PZ 1.99850 0.99925 0.99925 0.00000 22 6PX 1.19811 0.59905 0.59905 0.00000 23 6PY 1.19811 0.59905 0.59905 0.00000 24 6PZ 0.49470 0.24735 0.24735 0.00000 25 7PX 0.80470 0.40235 0.40235 0.00000 26 7PY 0.80470 0.40235 0.40235 0.00000 27 7PZ 0.17267 0.08633 0.08633 0.00000 28 8D 0 0.04169 0.02085 0.02085 0.00000 29 8D+1 0.01265 0.00633 0.00633 0.00000 30 8D-1 0.01265 0.00633 0.00633 0.00000 31 8D+2 0.00000 0.00000 0.00000 0.00000 32 8D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 F 9.230515 0.083036 2 Cl 0.083036 16.603413 Atomic-Atomic Spin Densities. 1 2 1 F 0.000000 0.000000 2 Cl 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 F -0.313551 0.000000 2 Cl 0.313551 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 F -0.313551 0.000000 2 Cl 0.313551 0.000000 Electronic spatial extent (au): = 94.2829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.4346 Tot= 1.4346 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.2394 YY= -17.2394 ZZ= -16.0581 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3938 YY= -0.3938 ZZ= 0.7876 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5597 XYY= 0.0000 XXY= 0.0000 XXZ= -2.1746 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1746 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.8819 YYYY= -15.8819 ZZZZ= -63.0756 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.2940 XXZZ= -14.3908 YYZZ= -14.3908 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.928569409744D+01 E-N=-1.430857427490D+03 KE= 5.588542830135D+02 Symmetry A1 KE= 4.536314765543D+02 Symmetry A2 KE=-8.255043796216D-51 Symmetry B1 KE= 5.261140322959D+01 Symmetry B2 KE= 5.261140322959D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -104.931618 137.134170 2 O -26.355353 37.252789 3 O -10.651975 21.797019 4 O -8.120524 20.615401 5 O -8.114172 20.657899 6 O -8.114172 20.657899 7 O -1.633100 3.772569 8 O -1.105688 3.333154 9 O -0.715611 2.993880 10 O -0.715611 2.993880 11 O -0.685091 2.910637 12 O -0.492658 2.653922 13 O -0.492658 2.653922 14 V 0.068382 2.871255 15 V 0.690679 3.470932 16 V 0.717298 3.049407 17 V 0.717298 3.049407 18 V 0.776658 3.473199 19 V 0.905964 2.405278 20 V 0.905964 2.405278 21 V 0.926607 2.099819 22 V 0.926607 2.099819 23 V 1.141375 2.944695 24 V 1.514976 4.335386 25 V 1.514976 4.335386 26 V 1.564802 4.863058 27 V 2.378469 5.401602 28 V 3.946061 5.741002 29 V 3.946061 5.741002 30 V 3.962129 5.800403 31 V 3.962129 5.800403 32 V 4.202864 6.284186 Total kinetic energy from orbitals= 5.588542830135D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 F(19) 0.00000 0.00000 0.00000 0.00000 2 Cl(35) 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 F(19) 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 Cl(35) 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 Mon Mar 25 23:54:11 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1F1\LOOS\25-Mar-2019\0 \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\F\Cl,1,1.64275079\\Ve rsion=ES64L-G09RevD.01\State=1-SG\HF=-558.8441088\MP2=-559.1709257\MP3 =-559.1826389\PUHF=-558.8441088\PMP2-0=-559.1709257\MP4SDQ=-559.187741 5\CCSD=-559.1872922\CCSD(T)=-559.1939988\RMSD=4.911e-09\PG=C*V [C*(F1C l1)]\\@ THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 0 minutes 12.2 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 25 23:54:11 2019.