Entering Gaussian System, Link 0=g09 Input=ClO.inp Output=ClO.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-103698.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 103699. 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 4-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Thu Apr 4 18:46:17 2019, MaxMem= 13421772800 cpu: 1.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Cl O 1 R Variables: R 1.59263 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= 35 16 AtmWgt= 34.9688527 15.9949146 NucSpn= 3 0 AtZEff= 0.0000000 0.0000000 NQMom= -8.1650000 0.0000000 NMagM= 0.8218740 0.0000000 AtZNuc= 17.0000000 8.0000000 Leave Link 101 at Thu Apr 4 18:46:17 2019, MaxMem= 13421772800 cpu: 1.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.592628 --------------------------------------------------------------------- Stoichiometry ClO(2) Framework group C*V[C*(OCl)] 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 17 0 0.000000 0.000000 0.509641 2 8 0 0.000000 0.000000 -1.082987 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 18.1546075 18.1546075 Leave Link 202 at Thu Apr 4 18:46:17 2019, MaxMem= 13421772800 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 12 primitive shells out of 78 were deleted. AO basis set (Overlap normalization): Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.963081677229 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 Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.963081677229 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 Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.963081677229 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 Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.963081677229 0.1938000000D+00 0.1000000000D+01 Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.963081677229 0.6080000000D-01 0.1000000000D+01 Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.963081677229 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 Cl1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.963081677229 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 Cl1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.963081677229 0.1620000000D+00 0.1000000000D+01 Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.963081677229 0.4660000000D-01 0.1000000000D+01 Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.963081677229 0.6000000000D+00 0.1000000000D+01 Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.963081677229 0.1960000000D+00 0.1000000000D+01 Atom O2 Shell 12 S 7 bf 28 - 28 0.000000000000 0.000000000000 -2.046548564111 0.1172000000D+05 0.7118644339D-03 0.1759000000D+04 0.5485201992D-02 0.4008000000D+03 0.2790992963D-01 0.1137000000D+03 0.1051332075D+00 0.3703000000D+02 0.2840024898D+00 0.1327000000D+02 0.4516739459D+00 0.5025000000D+01 0.2732081255D+00 Atom O2 Shell 13 S 7 bf 29 - 29 0.000000000000 0.000000000000 -2.046548564111 0.1172000000D+05 0.7690300460D-05 0.4008000000D+03 0.3134845790D-03 0.1137000000D+03 -0.2966148530D-02 0.3703000000D+02 -0.1087535430D-01 0.1327000000D+02 -0.1207538168D+00 0.5025000000D+01 -0.1062752639D+00 0.1013000000D+01 0.1095975478D+01 Atom O2 Shell 14 S 1 bf 30 - 30 0.000000000000 0.000000000000 -2.046548564111 0.3023000000D+00 0.1000000000D+01 Atom O2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -2.046548564111 0.7896000000D-01 0.1000000000D+01 Atom O2 Shell 16 P 3 bf 32 - 34 0.000000000000 0.000000000000 -2.046548564111 0.1770000000D+02 0.6267916628D-01 0.3854000000D+01 0.3335365659D+00 0.1046000000D+01 0.7412396416D+00 Atom O2 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 -2.046548564111 0.2753000000D+00 0.1000000000D+01 Atom O2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 -2.046548564111 0.6856000000D-01 0.1000000000D+01 Atom O2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 -2.046548564111 0.1185000000D+01 0.1000000000D+01 Atom O2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 -2.046548564111 0.3320000000D+00 0.1000000000D+01 There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 50 basis functions, 124 primitive gaussians, 54 cartesian basis functions 13 alpha electrons 12 beta electrons nuclear repulsion energy 45.1882753343 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 Thu Apr 4 18:46:17 2019, MaxMem= 13421772800 cpu: 1.0 (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. NBasis= 50 RedAO= T EigKep= 7.09D-03 NBF= 24 4 11 11 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 24 4 11 11 Leave Link 302 at Thu Apr 4 18:46:18 2019, MaxMem= 13421772800 cpu: 3.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 18:46:18 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 4.66D-02 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= -533.805698905125 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) Leave Link 401 at Thu Apr 4 18:46:18 2019, MaxMem= 13421772800 cpu: 3.5 (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=1703050. IVT= 29064 IEndB= 29064 NGot= 13421772800 MDV= 13421305981 LenX= 13421305981 LenY= 13421302624 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= -534.124647486295 DIIS: error= 4.37D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -534.124647486295 IErMin= 1 ErrMin= 4.37D-02 ErrMax= 4.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-01 BMatP= 1.52D-01 IDIUse=3 WtCom= 5.63D-01 WtEn= 4.37D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.276 Goal= None Shift= 0.000 GapD= 0.276 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.98D-03 MaxDP=2.12D-01 OVMax= 1.74D-01 Cycle 2 Pass 1 IDiag 1: E= -534.166984080131 Delta-E= -0.042336593835 Rises=F Damp=T DIIS: error= 2.19D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -534.166984080131 IErMin= 2 ErrMin= 2.19D-02 ErrMax= 2.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-02 BMatP= 1.52D-01 IDIUse=3 WtCom= 7.81D-01 WtEn= 2.19D-01 Coeff-Com: 0.590D-01 0.941D+00 Coeff-En: 0.828D-01 0.917D+00 Coeff: 0.642D-01 0.936D+00 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.15D-03 MaxDP=4.90D-02 DE=-4.23D-02 OVMax= 1.84D-01 Cycle 3 Pass 1 IDiag 1: E= -534.233251488792 Delta-E= -0.066267408661 Rises=F Damp=F DIIS: error= 8.23D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -534.233251488792 IErMin= 3 ErrMin= 8.23D-03 ErrMax= 8.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-03 BMatP= 2.83D-02 IDIUse=3 WtCom= 9.18D-01 WtEn= 8.23D-02 Coeff-Com: -0.770D-01 0.169D+00 0.908D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.707D-01 0.155D+00 0.915D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=2.41D-03 MaxDP=5.74D-02 DE=-6.63D-02 OVMax= 6.38D-02 Cycle 4 Pass 1 IDiag 1: E= -534.245721547122 Delta-E= -0.012470058330 Rises=F Damp=F DIIS: error= 7.67D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -534.245721547122 IErMin= 4 ErrMin= 7.67D-03 ErrMax= 7.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-03 BMatP= 2.27D-03 IDIUse=3 WtCom= 1.02D-01 WtEn= 8.98D-01 Coeff-Com: 0.887D-01-0.183D+00 0.247D+00 0.847D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.909D-02-0.187D-01 0.253D-01 0.984D+00 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=1.71D-03 MaxDP=2.74D-02 DE=-1.25D-02 OVMax= 4.56D-02 Cycle 5 Pass 1 IDiag 1: E= -534.253349029624 Delta-E= -0.007627482502 Rises=F Damp=F DIIS: error= 1.86D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -534.253349029624 IErMin= 5 ErrMin= 1.86D-03 ErrMax= 1.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-04 BMatP= 2.27D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 Coeff-Com: 0.312D-01-0.594D-01 0.521D-01 0.400D+00 0.577D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.306D-01-0.583D-01 0.512D-01 0.392D+00 0.584D+00 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=1.09D-03 MaxDP=2.95D-02 DE=-7.63D-03 OVMax= 1.93D-02 Cycle 6 Pass 1 IDiag 1: E= -534.256654019695 Delta-E= -0.003304990071 Rises=F Damp=F DIIS: error= 5.25D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -534.256654019695 IErMin= 5 ErrMin= 1.86D-03 ErrMax= 5.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-03 BMatP= 3.05D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 Coeff-Com: 0.417D-01-0.776D-01 0.941D-01 0.226D+00 0.385D+00 0.331D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.409D-01-0.762D-01 0.924D-01 0.222D+00 0.378D+00 0.343D+00 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=3.08D-04 MaxDP=6.41D-03 DE=-3.30D-03 OVMax= 4.49D-03 Cycle 7 Pass 1 IDiag 1: E= -534.257853147336 Delta-E= -0.001199127641 Rises=F Damp=F DIIS: error= 4.78D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -534.257853147336 IErMin= 5 ErrMin= 1.86D-03 ErrMax= 4.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-03 BMatP= 3.05D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 Coeff-Com: 0.334D-01-0.621D-01 0.172D+00 0.111D+00-0.979D-01-0.418D+01 Coeff-Com: 0.502D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.328D-01-0.609D-01 0.169D+00 0.109D+00-0.961D-01-0.410D+01 Coeff: 0.495D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=1.26D-03 MaxDP=2.44D-02 DE=-1.20D-03 OVMax= 1.94D-02 Cycle 8 Pass 1 IDiag 1: E= -534.261469467344 Delta-E= -0.003616320008 Rises=F Damp=F DIIS: error= 2.43D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -534.261469467344 IErMin= 5 ErrMin= 1.86D-03 ErrMax= 2.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-04 BMatP= 3.05D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 Coeff-Com: 0.894D-02-0.169D-01 0.519D-01 0.131D+00-0.902D-01-0.365D+01 Coeff-Com: 0.328D+01 0.128D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.877D-02-0.166D-01 0.510D-01 0.129D+00-0.885D-01-0.358D+01 Coeff: 0.322D+01 0.128D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=1.23D-03 MaxDP=2.15D-02 DE=-3.62D-03 OVMax= 1.93D-02 Cycle 9 Pass 1 IDiag 1: E= -534.262674808557 Delta-E= -0.001205341213 Rises=F Damp=F DIIS: error= 2.74D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -534.262674808557 IErMin= 9 ErrMin= 2.74D-04 ErrMax= 2.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-06 BMatP= 3.05D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03 Coeff-Com: -0.666D-02 0.131D-01-0.132D-02 0.171D-01 0.961D-01 0.894D+00 Coeff-Com: -0.108D+01-0.205D-01 0.109D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.664D-02 0.131D-01-0.132D-02 0.170D-01 0.958D-01 0.892D+00 Coeff: -0.108D+01-0.205D-01 0.109D+01 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=2.90D-04 MaxDP=6.95D-03 DE=-1.21D-03 OVMax= 3.64D-03 Cycle 10 Pass 1 IDiag 1: E= -534.262655372912 Delta-E= 0.000019435645 Rises=F Damp=F DIIS: error= 2.36D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -534.262674808557 IErMin=10 ErrMin= 2.36D-04 ErrMax= 2.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-06 BMatP= 3.95D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.240D-04-0.737D-04 0.957D-02-0.304D-01-0.893D-02 0.289D+00 Coeff-Com: -0.255D+00-0.814D-01 0.400D+00 0.677D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.240D-04-0.737D-04 0.957D-02-0.304D-01-0.893D-02 0.289D+00 Coeff: -0.255D+00-0.814D-01 0.400D+00 0.677D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.63D-04 MaxDP=3.87D-03 DE= 1.94D-05 OVMax= 1.90D-03 Cycle 11 Pass 1 IDiag 1: E= -534.262691407426 Delta-E= -0.000036034514 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -534.262691407426 IErMin=11 ErrMin= 1.03D-04 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-07 BMatP= 2.67D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.245D-03 0.645D-03 0.196D-03-0.449D-02-0.532D-02 0.108D-01 Coeff-Com: 0.793D-02-0.620D-01-0.687D-01 0.234D-02 0.112D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.245D-03 0.644D-03 0.196D-03-0.449D-02-0.531D-02 0.108D-01 Coeff: 0.792D-02-0.619D-01-0.686D-01 0.234D-02 0.112D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=4.93D-05 MaxDP=8.23D-04 DE=-3.60D-05 OVMax= 9.26D-04 Cycle 12 Pass 1 IDiag 1: E= -534.262692584010 Delta-E= -0.000001176584 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -534.262692584010 IErMin=12 ErrMin= 2.78D-05 ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-08 BMatP= 4.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-03 0.661D-03-0.463D-03 0.172D-02 0.126D-02-0.278D-01 Coeff-Com: 0.273D-01 0.420D-02-0.435D-01-0.330D-01 0.114D+00 0.956D+00 Coeff: -0.337D-03 0.661D-03-0.463D-03 0.172D-02 0.126D-02-0.278D-01 Coeff: 0.273D-01 0.420D-02-0.435D-01-0.330D-01 0.114D+00 0.956D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=2.40D-04 DE=-1.18D-06 OVMax= 1.18D-04 Cycle 13 Pass 1 IDiag 1: E= -534.262692722941 Delta-E= -0.000000138931 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -534.262692722941 IErMin=13 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-09 BMatP= 4.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-03 0.285D-03-0.568D-03 0.806D-03 0.117D-02-0.669D-02 Coeff-Com: 0.333D-02 0.869D-02-0.463D-03-0.151D-01-0.663D-01 0.808D-01 Coeff-Com: 0.994D+00 Coeff: -0.151D-03 0.285D-03-0.568D-03 0.806D-03 0.117D-02-0.669D-02 Coeff: 0.333D-02 0.869D-02-0.463D-03-0.151D-01-0.663D-01 0.808D-01 Coeff: 0.994D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=2.16D-05 DE=-1.39D-07 OVMax= 2.67D-05 Cycle 14 Pass 1 IDiag 1: E= -534.262692726466 Delta-E= -0.000000003525 Rises=F Damp=F DIIS: error= 4.64D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -534.262692726466 IErMin=14 ErrMin= 4.64D-06 ErrMax= 4.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 5.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-04 0.712D-04-0.323D-05 0.115D-03 0.262D-04-0.334D-02 Coeff-Com: 0.281D-02 0.560D-03 0.273D-02 0.423D-03 0.104D-01-0.116D+00 Coeff-Com: -0.190D+00 0.129D+01 Coeff: -0.361D-04 0.712D-04-0.323D-05 0.115D-03 0.262D-04-0.334D-02 Coeff: 0.281D-02 0.560D-03 0.273D-02 0.423D-03 0.104D-01-0.116D+00 Coeff: -0.190D+00 0.129D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=8.98D-07 MaxDP=1.40D-05 DE=-3.52D-09 OVMax= 1.43D-05 Cycle 15 Pass 1 IDiag 1: E= -534.262692728056 Delta-E= -0.000000001590 Rises=F Damp=F DIIS: error= 9.71D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -534.262692728056 IErMin=15 ErrMin= 9.71D-07 ErrMax= 9.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-11 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-05 0.174D-04-0.388D-04-0.797D-04 0.672D-04-0.561D-04 Coeff-Com: 0.235D-03-0.204D-03-0.157D-02 0.944D-03-0.115D-02 0.238D-01 Coeff-Com: 0.527D-01-0.463D+00 0.139D+01 Coeff: -0.734D-05 0.174D-04-0.388D-04-0.797D-04 0.672D-04-0.561D-04 Coeff: 0.235D-03-0.204D-03-0.157D-02 0.944D-03-0.115D-02 0.238D-01 Coeff: 0.527D-01-0.463D+00 0.139D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=3.14D-06 DE=-1.59D-09 OVMax= 4.17D-06 Cycle 16 Pass 1 IDiag 1: E= -534.262692728142 Delta-E= -0.000000000086 Rises=F Damp=F DIIS: error= 3.74D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -534.262692728142 IErMin=16 ErrMin= 3.74D-07 ErrMax= 3.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-12 BMatP= 4.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-05 0.282D-05-0.431D-05 0.221D-05 0.715D-05-0.337D-03 Coeff-Com: 0.332D-03 0.139D-03-0.400D-03 0.438D-03-0.170D-02 0.615D-02 Coeff-Com: 0.320D-01-0.160D+00 0.878D-01 0.104D+01 Coeff: -0.154D-05 0.282D-05-0.431D-05 0.221D-05 0.715D-05-0.337D-03 Coeff: 0.332D-03 0.139D-03-0.400D-03 0.438D-03-0.170D-02 0.615D-02 Coeff: 0.320D-01-0.160D+00 0.878D-01 0.104D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=2.85D-06 DE=-8.64D-11 OVMax= 1.85D-06 Cycle 17 Pass 1 IDiag 1: E= -534.262692728170 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 6.35D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -534.262692728170 IErMin=17 ErrMin= 6.35D-08 ErrMax= 6.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-13 BMatP= 8.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.738D-06 0.144D-05-0.251D-05 0.272D-05 0.276D-05-0.595D-04 Coeff-Com: 0.352D-04 0.340D-04 0.631D-04 0.396D-04-0.166D-03-0.190D-02 Coeff-Com: 0.108D-02 0.265D-01-0.432D-01-0.234D+00 0.125D+01 Coeff: -0.738D-06 0.144D-05-0.251D-05 0.272D-05 0.276D-05-0.595D-04 Coeff: 0.352D-04 0.340D-04 0.631D-04 0.396D-04-0.166D-03-0.190D-02 Coeff: 0.108D-02 0.265D-01-0.432D-01-0.234D+00 0.125D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=2.85D-07 DE=-2.77D-11 OVMax= 2.35D-07 Cycle 18 Pass 1 IDiag 1: E= -534.262692728168 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 3.34D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -534.262692728170 IErMin=18 ErrMin= 3.34D-08 ErrMax= 3.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-14 BMatP= 1.78D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-1.95D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.44D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.49D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.741D-06-0.738D-07 0.242D-05 0.107D-05-0.862D-05 0.313D-05 Coeff-Com: 0.120D-04 0.755D-04-0.410D-03-0.142D-02 0.413D-02 0.551D-02 Coeff-Com: -0.864D-01-0.161D+00 0.124D+01 Coeff: -0.741D-06-0.738D-07 0.242D-05 0.107D-05-0.862D-05 0.313D-05 Coeff: 0.120D-04 0.755D-04-0.410D-03-0.142D-02 0.413D-02 0.551D-02 Coeff: -0.864D-01-0.161D+00 0.124D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=3.19D-07 DE= 1.82D-12 OVMax= 2.18D-07 Cycle 19 Pass 1 IDiag 1: E= -534.262692728171 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.74D-09 at cycle 19 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -534.262692728171 IErMin=16 ErrMin= 1.74D-09 ErrMax= 1.74D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-16 BMatP= 5.73D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.65D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.124D-06-0.909D-06 0.153D-05 0.480D-07-0.823D-05-0.187D-05 Coeff-Com: 0.319D-05 0.144D-03 0.243D-03-0.248D-02 0.457D-02 0.197D-01 Coeff-Com: -0.637D-01-0.885D-01 0.113D+01 Coeff: 0.124D-06-0.909D-06 0.153D-05 0.480D-07-0.823D-05-0.187D-05 Coeff: 0.319D-05 0.144D-03 0.243D-03-0.248D-02 0.457D-02 0.197D-01 Coeff: -0.637D-01-0.885D-01 0.113D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=8.81D-10 MaxDP=1.80D-08 DE=-2.96D-12 OVMax= 1.31D-08 SCF Done: E(ROHF) = -534.262692728 A.U. after 19 cycles NFock= 19 Conv=0.88D-09 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 5.342787919984D+02 PE=-1.361869747137D+03 EE= 2.481399870757D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Thu Apr 4 18:46:19 2019, MaxMem= 13421772800 cpu: 15.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 ExpMin= 4.66D-02 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 1.47D-04 Largest valence mixing into a core orbital is 2.93D-04 Largest core mixing into a valence orbital is 1.44D-04 Range of M.O.s used for correlation: 7 50 NBasis= 50 NAE= 13 NBE= 12 NFC= 6 NFV= 0 NROrb= 44 NOA= 7 NOB= 6 NVA= 37 NVB= 38 Singles contribution to E2= -0.4011005160D-02 Leave Link 801 at Thu Apr 4 18:46:19 2019, MaxMem= 13421772800 cpu: 4.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 7 LenV= 13421547137 LASXX= 66939 LTotXX= 66939 LenRXX= 66939 LTotAB= 74550 MaxLAS= 457380 LenRXY= 457380 NonZer= 482328 LenScr= 1441792 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1966111 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 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= 6 LenV= 13421547137 LASXX= 58667 LTotXX= 58667 LenRXX= 392040 LTotAB= 46154 MaxLAS= 392040 LenRXY= 46154 NonZer= 413424 LenScr= 1179648 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1617842 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 6. (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 = 0.1457036605D-01 E2= -0.4546984105D-01 alpha-beta T2 = 0.7559409002D-01 E2= -0.2266381325D+00 beta-beta T2 = 0.1408317215D-01 E2= -0.3682877929D-01 ANorm= 0.1051893506D+01 E2 = -0.3129477580D+00 EUMP2 = -0.53457564048616D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.53426269273D+03 E(PMP2)= -0.53457564049D+03 Leave Link 804 at Thu Apr 4 18:46:19 2019, MaxMem= 13421772800 cpu: 11.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. 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=1639108. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. MP4(R+Q)= 0.24953371D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 7.4615323D-02 conv= 1.00D-05. RLE energy= -0.3063819736 E3= -0.18296904D-01 EROMP3= -0.53459393739D+03 E4(SDQ)= -0.64664052D-02 ROMP4(SDQ)= -0.53460040380D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.30623809 E(Corr)= -534.56893082 NORM(A)= 0.10492408D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 3.9281180D-01 conv= 1.00D-05. RLE energy= -0.3102910615 DE(Corr)= -0.32427823 E(CORR)= -534.58697096 Delta=-1.80D-02 NORM(A)= 0.10506819D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 3.2079282D-01 conv= 1.00D-05. RLE energy= -0.3234213465 DE(Corr)= -0.32657785 E(CORR)= -534.58927058 Delta=-2.30D-03 NORM(A)= 0.10579917D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 1.9057488D-01 conv= 1.00D-05. RLE energy= -0.4615591183 DE(Corr)= -0.33138485 E(CORR)= -534.59407758 Delta=-4.81D-03 NORM(A)= 0.13824729D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 1.4060638D+00 conv= 1.00D-05. RLE energy= -0.3691535070 DE(Corr)= -0.38990701 E(CORR)= -534.65259973 Delta=-5.85D-02 NORM(A)= 0.11395712D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 3.7319595D-01 conv= 1.00D-05. RLE energy= -0.3401284808 DE(Corr)= -0.35497450 E(CORR)= -534.61766723 Delta= 3.49D-02 NORM(A)= 0.10852657D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 2.7529259D-02 conv= 1.00D-05. RLE energy= -0.3414891323 DE(Corr)= -0.34114329 E(CORR)= -534.60383602 Delta= 1.38D-02 NORM(A)= 0.10891869D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 8.7563193D-03 conv= 1.00D-05. RLE energy= -0.3419703281 DE(Corr)= -0.34165972 E(CORR)= -534.60435245 Delta=-5.16D-04 NORM(A)= 0.10913996D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 4.4506122D-03 conv= 1.00D-05. RLE energy= -0.3418754189 DE(Corr)= -0.34192454 E(CORR)= -534.60461727 Delta=-2.65D-04 NORM(A)= 0.10911313D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 2.1041937D-03 conv= 1.00D-05. RLE energy= -0.3418441795 DE(Corr)= -0.34187024 E(CORR)= -534.60456297 Delta= 5.43D-05 NORM(A)= 0.10910620D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 7.2913799D-04 conv= 1.00D-05. RLE energy= -0.3418329705 DE(Corr)= -0.34184903 E(CORR)= -534.60454176 Delta= 2.12D-05 NORM(A)= 0.10909793D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 2.4654846D-04 conv= 1.00D-05. RLE energy= -0.3418377435 DE(Corr)= -0.34183726 E(CORR)= -534.60452999 Delta= 1.18D-05 NORM(A)= 0.10909776D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 9.6497887D-05 conv= 1.00D-05. RLE energy= -0.3418370530 DE(Corr)= -0.34183693 E(CORR)= -534.60452965 Delta= 3.32D-07 NORM(A)= 0.10909801D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 5.5833941D-05 conv= 1.00D-05. RLE energy= -0.3418383843 DE(Corr)= -0.34183779 E(CORR)= -534.60453052 Delta=-8.67D-07 NORM(A)= 0.10909837D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 1.9257799D-05 conv= 1.00D-05. RLE energy= -0.3418383181 DE(Corr)= -0.34183811 E(CORR)= -534.60453084 Delta=-3.14D-07 NORM(A)= 0.10909858D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 9.7830069D-06 conv= 1.00D-05. RLE energy= -0.3418383801 DE(Corr)= -0.34183837 E(CORR)= -534.60453110 Delta=-2.64D-07 NORM(A)= 0.10909859D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Norm of the A-vectors is 4.1300067D-06 conv= 1.00D-05. RLE energy= -0.3418383866 DE(Corr)= -0.34183837 E(CORR)= -534.60453110 Delta=-3.46D-09 NORM(A)= 0.10909861D+01 CI/CC converged in 17 iterations to DelEn=-3.46D-09 Conv= 1.00D-07 ErrA1= 4.13D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value BB 11 13 0.213625D+00 Largest amplitude= 2.14D-01 Time for triples= 1520.95 seconds. T4(CCSD)= -0.13350689D-01 T5(CCSD)= 0.21330389D-02 CCSD(T)= -0.53461574875D+03 Discarding MO integrals. Leave Link 913 at Thu Apr 4 18:47:40 2019, MaxMem= 13421772800 cpu: 1868.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (?A) (SG) (?A) (?A) (?A) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (?B) (?B) (?B) (PI) (PI) (SG) (?C) (PI) (PI) (?C) (?C) (?C) (PI) (PI) (PI) (?D) (?D) (PI) (?D) (SG) (PI) (PI) (SG) (SG) (?E) (?E) (PI) (PI) (?E) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -104.91689 -20.71252 -10.63935 -8.10738 -8.10476 Alpha occ. eigenvalues -- -8.10176 -1.47535 -1.06803 -0.73359 -0.66662 Alpha occ. eigenvalues -- -0.66067 -0.48392 -0.45916 Alpha virt. eigenvalues -- 0.06711 0.12568 0.12827 0.13138 0.18553 Alpha virt. eigenvalues -- 0.21421 0.22413 0.23469 0.39169 0.43873 Alpha virt. eigenvalues -- 0.43884 0.51858 0.53098 0.68771 0.86601 Alpha virt. eigenvalues -- 0.86616 0.87404 0.98131 0.98169 1.08282 Alpha virt. eigenvalues -- 1.10891 1.13220 1.31807 1.34768 1.34809 Alpha virt. eigenvalues -- 1.35000 1.35707 1.49365 1.49930 1.53099 Alpha virt. eigenvalues -- 1.72423 2.78623 3.46009 3.46677 3.56301 Alpha virt. eigenvalues -- 3.61353 3.61709 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -104.91689 -20.71252 -10.63935 -8.10738 -8.10476 1 1 Cl 1S 1.00144 -0.00002 -0.27913 -0.00207 0.00000 2 2S -0.00494 -0.00039 1.03736 0.00749 0.00000 3 3S 0.00095 -0.00074 0.03774 -0.00126 0.00000 4 4S -0.00084 0.00479 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0.00000 0.00000 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 6PY 0.44797 37 6PZ 0.00000 0.27946 38 7PX 0.00000 0.00000 0.00134 39 7PY 0.03490 0.00000 0.00000 0.01043 40 7PZ 0.00000 0.01179 0.00000 0.00000 0.00164 41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 8D 0 0.00138 42 8D+1 0.00000 0.00041 43 8D-1 0.00000 0.00000 0.00048 44 8D+2 0.00000 0.00000 0.00000 0.00000 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D 0 0.00121 0.00000 0.00000 0.00000 0.00000 47 9D+1 0.00000 0.00047 0.00000 0.00000 0.00000 48 9D-1 0.00000 0.00000 0.00053 0.00000 0.00000 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 9D 0 0.00427 47 9D+1 0.00000 0.00209 48 9D-1 0.00000 0.00000 0.00230 49 9D+2 0.00000 0.00000 0.00000 0.00002 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Cl 1S 2.00011 1.00005 1.00005 0.00000 2 2S 2.00684 1.00342 1.00342 0.00000 3 3S 0.98499 0.49250 0.49250 0.00000 4 4S 0.88037 0.44018 0.44018 0.00000 5 5S 0.00688 0.00344 0.00344 0.00000 6 6PX 2.00037 1.00020 1.00017 0.00003 7 6PY 2.00052 1.00026 1.00026 0.00000 8 6PZ 1.99895 0.99947 0.99947 0.00000 9 7PX 1.12126 0.58857 0.53269 0.05587 10 7PY 1.19256 0.59628 0.59628 0.00000 11 7PZ 0.62791 0.31396 0.31396 0.00000 12 8PX 0.75391 0.38973 0.36418 0.02556 13 8PY 0.77283 0.38641 0.38641 0.00000 14 8PZ 0.08828 0.04414 0.04414 0.00000 15 9PX 0.02048 0.01033 0.01015 0.00018 16 9PY 0.02572 0.01286 0.01286 0.00000 17 9PZ -0.01131 -0.00565 -0.00565 0.00000 18 10D 0 0.04436 0.02218 0.02218 0.00000 19 10D+1 0.01028 0.00879 0.00150 0.00729 20 10D-1 0.02125 0.01063 0.01063 0.00000 21 10D+2 0.00001 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.02625 -0.01313 -0.01313 0.00000 24 11D+1 -0.00454 -0.00390 -0.00064 -0.00325 25 11D-1 0.00035 0.00018 0.00018 0.00000 26 11D+2 0.00001 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 1.99929 0.99964 0.99964 0.00000 29 2S 0.89763 0.44881 0.44881 0.00000 30 3S 1.10079 0.55039 0.55039 0.00000 31 4S 0.08517 0.04259 0.04259 0.00000 32 5PX 0.67534 0.63634 0.03899 0.59735 33 5PY 1.21236 0.60618 0.60618 0.00000 34 5PZ 0.72418 0.36209 0.36209 0.00000 35 6PX 0.39840 0.35516 0.04324 0.31191 36 6PY 0.74184 0.37092 0.37092 0.00000 37 6PZ 0.56348 0.28174 0.28174 0.00000 38 7PX 0.00479 0.00627 -0.00148 0.00775 39 7PY 0.01915 0.00958 0.00958 0.00000 40 7PZ 0.00464 0.00232 0.00232 0.00000 41 8D 0 0.00728 0.00364 0.00364 0.00000 42 8D+1 0.00240 0.00119 0.00121 -0.00002 43 8D-1 0.00218 0.00109 0.00109 0.00000 44 8D+2 0.00000 0.00000 0.00000 0.00000 45 8D-2 0.00000 0.00000 0.00000 0.00000 46 9D 0 0.01639 0.00819 0.00819 0.00000 47 9D+1 0.01731 0.00732 0.00999 -0.00267 48 9D-1 0.01123 0.00561 0.00561 0.00000 49 9D+2 0.00002 0.00001 0.00001 0.00000 50 9D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Cl 16.623428 -0.107300 2 O -0.107300 8.591172 Atomic-Atomic Spin Densities. 1 2 1 Cl 0.165061 -0.079385 2 O -0.079385 0.993708 Mulliken charges and spin densities: 1 2 1 Cl 0.483872 0.085677 2 O -0.483872 0.914323 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Cl 0.483872 0.085677 2 O -0.483872 0.914323 Electronic spatial extent (au): = 88.4723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.7174 Tot= 0.7174 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1706 YY= -18.3919 ZZ= -17.1594 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4033 YY= -0.8179 ZZ= 0.4146 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4258 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5532 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7887 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.0464 YYYY= -18.7180 ZZZZ= -67.9910 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.9607 XXZZ= -14.3682 YYZZ= -16.3191 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.518827533427D+01 E-N=-1.361869747172D+03 KE= 5.342787919984D+02 Symmetry A1 KE= 4.348142159061D+02 Symmetry A2 KE= 1.408643465783D-36 Symmetry B1 KE= 4.847053033824D+01 Symmetry B2 KE= 5.099404575406D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -104.916890 137.134924 2 O -20.712517 29.213471 3 O -10.639351 21.783646 4 O -8.107376 20.619868 5 O -8.104756 20.652446 6 O -8.101757 20.657447 7 O -1.475353 2.831849 8 O -1.068027 3.295419 9 O -0.733588 2.238823 10 O -0.666618 2.527931 11 O -0.660671 2.225805 12 O -0.483923 2.600753 13 O -0.459161 2.714029 14 V 0.067114 0.753500 15 V 0.125680 0.394215 16 V 0.128268 0.265988 17 V 0.131380 0.261810 18 V 0.185532 1.892987 19 V 0.214205 0.459113 20 V 0.224132 0.352166 21 V 0.234691 0.385885 22 V 0.391692 0.851367 23 V 0.438730 0.764137 24 V 0.438840 0.763947 25 V 0.518580 1.007200 26 V 0.530981 1.032350 27 V 0.687715 2.140705 28 V 0.866012 2.165743 29 V 0.866156 3.246486 30 V 0.874045 3.215546 31 V 0.981313 1.232120 32 V 0.981687 1.221612 33 V 1.082821 2.801850 34 V 1.108908 1.662526 35 V 1.132199 1.668179 36 V 1.318074 3.013314 37 V 1.347677 2.414611 38 V 1.348085 2.404004 39 V 1.349997 3.035321 40 V 1.357070 3.477622 41 V 1.493651 3.420285 42 V 1.499302 2.983829 43 V 1.530990 3.027262 44 V 1.724233 3.968250 45 V 2.786228 5.555767 46 V 3.460086 4.795409 47 V 3.466768 4.790280 48 V 3.563012 4.929656 49 V 3.613530 4.930069 50 V 3.617089 5.041719 Total kinetic energy from orbitals= 5.369928207070D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 2 O(17) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.565961 -0.321630 -0.244331 2 Atom 3.625334 -1.812450 -1.812884 -------------------------------------------------------- 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 -0.3216 -16.833 -6.007 -5.615 0.0000 1.0000 0.0000 1 Cl(35) Bbb -0.2443 -12.788 -4.563 -4.266 0.0000 0.0000 1.0000 Bcc 0.5660 29.621 10.570 9.881 1.0000 0.0000 0.0000 Baa -1.8129 131.179 46.808 43.757 0.0000 0.0000 1.0000 2 O(17) Bbb -1.8125 131.148 46.797 43.746 0.0000 1.0000 0.0000 Bcc 3.6253 -262.327 -93.605 -87.503 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 18:47:41 2019, MaxMem= 13421772800 cpu: 6.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Cl1O1(2)\LOOS\04-Apr- 2019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\Cl\O,1,1.59 262773\\Version=ES64L-G09RevD.01\HF=-534.2626927\MP2=-534.5756405\MP3= -534.5939374\PUHF=-534.2626927\PMP2-0=-534.5756405\MP4SDQ=-534.6004038 \CCSD=-534.6045311\CCSD(T)=-534.6157488\RMSD=8.812e-10\PG=C*V [C*(O1Cl 1)]\\@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 32 minutes 3.2 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 18:47:41 2019.