Entering Gaussian System, Link 0=g09 Input=HOCl.inp Output=HOCl.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-128626.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 128627. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 5-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 07:37:50 2019, MaxMem= 13421772800 cpu: 1.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 OH Cl 1 OCl 2 HOCl Variables: OH 0.96805 OCl 1.70746 HOCl 102.46612 NAtoms= 3 NQM= 3 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 3 IAtWgt= 16 1 35 AtmWgt= 15.9949146 1.0078250 34.9688527 NucSpn= 0 1 3 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 -8.1650000 NMagM= 0.0000000 2.7928460 0.8218740 AtZNuc= 8.0000000 1.0000000 17.0000000 Leave Link 101 at Fri Apr 5 07:37:50 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.968046 3 17 0 1.667202 0.000000 -0.368576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.968046 0.000000 3 Cl 1.707457 2.136849 0.000000 Stoichiometry ClHO Framework group CS[SG(ClHO)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.036355 1.108377 0.000000 2 1 0 -0.908869 1.317342 0.000000 3 17 0 0.036355 -0.599080 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 606.9511164 14.8946179 14.5378580 Leave Link 202 at Fri Apr 5 07:37:50 2019, MaxMem= 13421772800 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 16 primitive shells out of 105 were deleted. AO basis set (Overlap normalization): Atom O1 Shell 1 S 7 bf 1 - 1 0.068700529445 2.094529639633 0.000000000000 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 Atom O1 Shell 2 S 6 bf 2 - 2 0.068700529445 2.094529639633 0.000000000000 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 Atom O1 Shell 3 S 1 bf 3 - 3 0.068700529445 2.094529639633 0.000000000000 0.1752000000D+01 0.1000000000D+01 Atom O1 Shell 4 S 1 bf 4 - 4 0.068700529445 2.094529639633 0.000000000000 0.2384000000D+00 0.1000000000D+01 Atom O1 Shell 5 S 1 bf 5 - 5 0.068700529445 2.094529639633 0.000000000000 0.7376000000D-01 0.1000000000D+01 Atom O1 Shell 6 P 3 bf 6 - 8 0.068700529445 2.094529639633 0.000000000000 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 Atom O1 Shell 7 P 1 bf 9 - 11 0.068700529445 2.094529639633 0.000000000000 0.7156000000D+00 0.1000000000D+01 Atom O1 Shell 8 P 1 bf 12 - 14 0.068700529445 2.094529639633 0.000000000000 0.2140000000D+00 0.1000000000D+01 Atom O1 Shell 9 P 1 bf 15 - 17 0.068700529445 2.094529639633 0.000000000000 0.5974000000D-01 0.1000000000D+01 Atom O1 Shell 10 D 1 bf 18 - 22 0.068700529445 2.094529639633 0.000000000000 0.2314000000D+01 0.1000000000D+01 Atom O1 Shell 11 D 1 bf 23 - 27 0.068700529445 2.094529639633 0.000000000000 0.6450000000D+00 0.1000000000D+01 Atom O1 Shell 12 D 1 bf 28 - 32 0.068700529445 2.094529639633 0.000000000000 0.2140000000D+00 0.1000000000D+01 Atom O1 Shell 13 F 1 bf 33 - 39 0.068700529445 2.094529639633 0.000000000000 0.1428000000D+01 0.1000000000D+01 Atom O1 Shell 14 F 1 bf 40 - 46 0.068700529445 2.094529639633 0.000000000000 0.5000000000D+00 0.1000000000D+01 Atom H2 Shell 15 S 3 bf 47 - 47 -1.717513236135 2.489415791853 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H2 Shell 16 S 1 bf 48 - 48 -1.717513236135 2.489415791853 0.000000000000 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 17 S 1 bf 49 - 49 -1.717513236135 2.489415791853 0.000000000000 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 18 S 1 bf 50 - 50 -1.717513236135 2.489415791853 0.000000000000 0.2526000000D-01 0.1000000000D+01 Atom H2 Shell 19 P 1 bf 51 - 53 -1.717513236135 2.489415791853 0.000000000000 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 20 P 1 bf 54 - 56 -1.717513236135 2.489415791853 0.000000000000 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 21 P 1 bf 57 - 59 -1.717513236135 2.489415791853 0.000000000000 0.1020000000D+00 0.1000000000D+01 Atom H2 Shell 22 D 1 bf 60 - 64 -1.717513236135 2.489415791853 0.000000000000 0.1057000000D+01 0.1000000000D+01 Atom H2 Shell 23 D 1 bf 65 - 69 -1.717513236135 2.489415791853 0.000000000000 0.2470000000D+00 0.1000000000D+01 Atom Cl3 Shell 24 S 11 bf 70 - 70 0.068700529445 -1.132097229936 0.000000000000 0.4561000000D+06 0.4932294768D-04 0.6833000000D+05 0.3832079673D-03 0.1555000000D+05 0.2009478156D-02 0.4405000000D+04 0.8389501239D-02 0.1439000000D+04 0.2948439505D-01 0.5204000000D+03 0.8787599479D-01 0.2031000000D+03 0.2115897588D+00 0.8396000000D+02 0.3656115543D+00 0.3620000000D+02 0.3412463497D+00 0.1583000000D+02 0.1021625703D+00 0.6334000000D+01 0.2142499488D-02 Atom Cl3 Shell 25 S 9 bf 71 - 71 0.068700529445 -1.132097229936 0.000000000000 0.4405000000D+04 -0.2217479249D-05 0.1439000000D+04 -0.1711897081D-03 0.5204000000D+03 -0.1279228461D-02 0.2031000000D+03 -0.9329562653D-02 0.8396000000D+02 -0.3989100624D-01 0.3620000000D+02 -0.1055360847D+00 0.1583000000D+02 0.9362024461D-02 0.6334000000D+01 0.5105111402D+00 0.2694000000D+01 0.5731507365D+00 Atom Cl3 Shell 26 S 8 bf 72 - 72 0.068700529445 -1.132097229936 0.000000000000 0.1439000000D+04 0.4039492452D-05 0.2031000000D+03 0.2124817652D-03 0.8396000000D+02 0.8594844525D-03 0.3620000000D+02 0.4632481592D-02 0.1583000000D+02 0.4473434898D-03 0.6334000000D+01 -0.7384382448D-01 0.2694000000D+01 -0.3622719942D+00 0.4313000000D+00 0.1166203372D+01 Atom Cl3 Shell 27 S 1 bf 73 - 73 0.068700529445 -1.132097229936 0.000000000000 0.9768000000D+00 0.1000000000D+01 Atom Cl3 Shell 28 S 1 bf 74 - 74 0.068700529445 -1.132097229936 0.000000000000 0.1625000000D+00 0.1000000000D+01 Atom Cl3 Shell 29 S 1 bf 75 - 75 0.068700529445 -1.132097229936 0.000000000000 0.5910000000D-01 0.1000000000D+01 Atom Cl3 Shell 30 P 6 bf 76 - 78 0.068700529445 -1.132097229936 0.000000000000 0.6633000000D+03 0.2472064025D-02 0.1568000000D+03 0.1975502338D-01 0.4998000000D+02 0.9099173548D-01 0.1842000000D+02 0.2631878341D+00 0.7240000000D+01 0.4490780732D+00 0.2922000000D+01 0.3601830723D+00 Atom Cl3 Shell 31 P 6 bf 79 - 81 0.068700529445 -1.132097229936 0.000000000000 0.1568000000D+03 0.3034278089D-04 0.4998000000D+02 -0.1224758259D-02 0.1842000000D+02 -0.6014297716D-02 0.7240000000D+01 -0.2764013227D-01 0.2922000000D+01 0.4351056122D-03 0.3818000000D+00 0.1003072725D+01 Atom Cl3 Shell 32 P 1 bf 82 - 84 0.068700529445 -1.132097229936 0.000000000000 0.1022000000D+01 0.1000000000D+01 Atom Cl3 Shell 33 P 1 bf 85 - 87 0.068700529445 -1.132097229936 0.000000000000 0.1301000000D+00 0.1000000000D+01 Atom Cl3 Shell 34 P 1 bf 88 - 90 0.068700529445 -1.132097229936 0.000000000000 0.4190000000D-01 0.1000000000D+01 Atom Cl3 Shell 35 D 1 bf 91 - 95 0.068700529445 -1.132097229936 0.000000000000 0.1046000000D+01 0.1000000000D+01 Atom Cl3 Shell 36 D 1 bf 96 - 100 0.068700529445 -1.132097229936 0.000000000000 0.3440000000D+00 0.1000000000D+01 Atom Cl3 Shell 37 D 1 bf 101 - 105 0.068700529445 -1.132097229936 0.000000000000 0.1350000000D+00 0.1000000000D+01 Atom Cl3 Shell 38 F 1 bf 106 - 112 0.068700529445 -1.132097229936 0.000000000000 0.7060000000D+00 0.1000000000D+01 Atom Cl3 Shell 39 F 1 bf 113 - 119 0.068700529445 -1.132097229936 0.000000000000 0.3120000000D+00 0.1000000000D+01 There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 44 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 119 basis functions, 213 primitive gaussians, 139 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 50.7323796550 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= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Fri Apr 5 07:37:50 2019, MaxMem= 13421772800 cpu: 1.2 (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= 119 RedAO= T EigKep= 4.83D-04 NBF= 79 40 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 79 40 Leave Link 302 at Fri Apr 5 07:37:50 2019, MaxMem= 13421772800 cpu: 4.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 07:37:50 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.53D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -534.526618427458 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Leave Link 401 at Fri Apr 5 07:37:51 2019, MaxMem= 13421772800 cpu: 5.6 (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=38846546. IVT= 80890 IEndB= 80890 NGot= 13421772800 MDV= 13395842944 LenX= 13395842944 LenY= 13395823182 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= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -534.844212076579 DIIS: error= 3.27D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -534.844212076579 IErMin= 1 ErrMin= 3.27D-02 ErrMax= 3.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-01 BMatP= 2.81D-01 IDIUse=3 WtCom= 6.73D-01 WtEn= 3.27D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.549 Goal= None Shift= 0.000 GapD= 0.549 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.11D-03 MaxDP=7.06D-02 OVMax= 1.04D-01 Cycle 2 Pass 1 IDiag 1: E= -534.894905189173 Delta-E= -0.050693112595 Rises=F Damp=F DIIS: error= 2.45D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -534.894905189173 IErMin= 2 ErrMin= 2.45D-02 ErrMax= 2.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-02 BMatP= 2.81D-01 IDIUse=3 WtCom= 7.55D-01 WtEn= 2.45D-01 Coeff-Com: 0.198D+00 0.802D+00 Coeff-En: 0.256D-01 0.974D+00 Coeff: 0.156D+00 0.844D+00 Gap= 0.544 Goal= None Shift= 0.000 RMSDP=1.17D-03 MaxDP=3.85D-02 DE=-5.07D-02 OVMax= 7.34D-02 Cycle 3 Pass 1 IDiag 1: E= -534.914272180601 Delta-E= -0.019366991428 Rises=F Damp=F DIIS: error= 9.85D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -534.914272180601 IErMin= 3 ErrMin= 9.85D-03 ErrMax= 9.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-02 BMatP= 3.96D-02 IDIUse=3 WtCom= 9.02D-01 WtEn= 9.85D-02 Coeff-Com: -0.195D-01 0.327D+00 0.693D+00 Coeff-En: 0.000D+00 0.123D+00 0.877D+00 Coeff: -0.176D-01 0.307D+00 0.711D+00 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=4.23D-04 MaxDP=1.23D-02 DE=-1.94D-02 OVMax= 3.01D-02 Cycle 4 Pass 1 IDiag 1: E= -534.921284942749 Delta-E= -0.007012762148 Rises=F Damp=F DIIS: error= 1.33D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -534.921284942749 IErMin= 4 ErrMin= 1.33D-03 ErrMax= 1.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-05 BMatP= 1.04D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: -0.377D-02-0.265D-01 0.264D-01 0.100D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.372D-02-0.261D-01 0.260D-01 0.100D+01 Gap= 0.476 Goal= None Shift= 0.000 RMSDP=4.69D-05 MaxDP=1.17D-03 DE=-7.01D-03 OVMax= 2.85D-03 Cycle 5 Pass 1 IDiag 1: E= -534.921370419100 Delta-E= -0.000085476351 Rises=F Damp=F DIIS: error= 3.01D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -534.921370419100 IErMin= 5 ErrMin= 3.01D-04 ErrMax= 3.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-06 BMatP= 8.25D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.01D-03 Coeff-Com: 0.197D-02-0.260D-01-0.528D-01-0.422D-01 0.112D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.196D-02-0.259D-01-0.526D-01-0.421D-01 0.112D+01 Gap= 0.475 Goal= None Shift= 0.000 RMSDP=2.36D-05 MaxDP=6.05D-04 DE=-8.55D-05 OVMax= 1.49D-03 Cycle 6 Pass 1 IDiag 1: E= -534.921382072093 Delta-E= -0.000011652992 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -534.921382072093 IErMin= 6 ErrMin= 1.07D-04 ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-07 BMatP= 5.02D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: -0.251D-03 0.867D-02 0.143D-01-0.870D-01-0.276D+00 0.134D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.250D-03 0.866D-02 0.143D-01-0.869D-01-0.276D+00 0.134D+01 Gap= 0.475 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=2.82D-04 DE=-1.17D-05 OVMax= 7.52D-04 Cycle 7 Pass 1 IDiag 1: E= -534.921384037307 Delta-E= -0.000001965215 Rises=F Damp=F DIIS: error= 2.12D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -534.921384037307 IErMin= 7 ErrMin= 2.12D-05 ErrMax= 2.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-08 BMatP= 5.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.783D-04-0.969D-03 0.156D-03 0.385D-01-0.377D-01-0.409D+00 Coeff-Com: 0.141D+01 Coeff: -0.783D-04-0.969D-03 0.156D-03 0.385D-01-0.377D-01-0.409D+00 Coeff: 0.141D+01 Gap= 0.475 Goal= None Shift= 0.000 RMSDP=4.07D-06 MaxDP=1.01D-04 DE=-1.97D-06 OVMax= 2.81D-04 Cycle 8 Pass 1 IDiag 1: E= -534.921384242241 Delta-E= -0.000000204933 Rises=F Damp=F DIIS: error= 7.86D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -534.921384242241 IErMin= 8 ErrMin= 7.86D-06 ErrMax= 7.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-09 BMatP= 5.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-04-0.354D-03-0.553D-03 0.360D-03 0.193D-01-0.172D-01 Coeff-Com: -0.214D+00 0.121D+01 Coeff: 0.119D-04-0.354D-03-0.553D-03 0.360D-03 0.193D-01-0.172D-01 Coeff: -0.214D+00 0.121D+01 Gap= 0.475 Goal= None Shift= 0.000 RMSDP=9.81D-07 MaxDP=2.03D-05 DE=-2.05D-07 OVMax= 8.76D-05 Cycle 9 Pass 1 IDiag 1: E= -534.921384256102 Delta-E= -0.000000013861 Rises=F Damp=F DIIS: error= 3.21D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -534.921384256102 IErMin= 9 ErrMin= 3.21D-06 ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-10 BMatP= 3.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-04 0.249D-03 0.108D-03-0.728D-02 0.185D-02 0.765D-01 Coeff-Com: -0.199D+00-0.220D+00 0.135D+01 Coeff: 0.133D-04 0.249D-03 0.108D-03-0.728D-02 0.185D-02 0.765D-01 Coeff: -0.199D+00-0.220D+00 0.135D+01 Gap= 0.475 Goal= None Shift= 0.000 RMSDP=5.45D-07 MaxDP=1.22D-05 DE=-1.39D-08 OVMax= 4.87D-05 Cycle 10 Pass 1 IDiag 1: E= -534.921384258957 Delta-E= -0.000000002855 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -534.921384258957 IErMin=10 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-11 BMatP= 6.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.640D-05-0.346D-04 0.268D-04 0.246D-02-0.272D-02-0.223D-01 Coeff-Com: 0.829D-01-0.436D-02-0.574D+00 0.152D+01 Coeff: -0.640D-05-0.346D-04 0.268D-04 0.246D-02-0.272D-02-0.223D-01 Coeff: 0.829D-01-0.436D-02-0.574D+00 0.152D+01 Gap= 0.475 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=4.82D-06 DE=-2.86D-09 OVMax= 1.86D-05 Cycle 11 Pass 1 IDiag 1: E= -534.921384259296 Delta-E= -0.000000000339 Rises=F Damp=F DIIS: error= 3.07D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -534.921384259296 IErMin=11 ErrMin= 3.07D-07 ErrMax= 3.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-12 BMatP= 6.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.541D-06-0.120D-04-0.168D-04-0.682D-04 0.631D-03-0.228D-03 Coeff-Com: -0.766D-02 0.296D-01 0.118D-01-0.389D+00 0.136D+01 Coeff: 0.541D-06-0.120D-04-0.168D-04-0.682D-04 0.631D-03-0.228D-03 Coeff: -0.766D-02 0.296D-01 0.118D-01-0.389D+00 0.136D+01 Gap= 0.475 Goal= None Shift= 0.000 RMSDP=5.66D-08 MaxDP=1.37D-06 DE=-3.39D-10 OVMax= 5.13D-06 Cycle 12 Pass 1 IDiag 1: E= -534.921384259317 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 5.63D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -534.921384259317 IErMin=12 ErrMin= 5.63D-08 ErrMax= 5.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-13 BMatP= 4.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.327D-06 0.467D-05-0.118D-06-0.149D-03 0.764D-04 0.146D-02 Coeff-Com: -0.380D-02-0.626D-02 0.379D-01-0.118D-01-0.357D+00 0.134D+01 Coeff: 0.327D-06 0.467D-05-0.118D-06-0.149D-03 0.764D-04 0.146D-02 Coeff: -0.380D-02-0.626D-02 0.379D-01-0.118D-01-0.357D+00 0.134D+01 Gap= 0.475 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=2.58D-07 DE=-2.10D-11 OVMax= 9.64D-07 Cycle 13 Pass 1 IDiag 1: E= -534.921384259318 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.12D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -534.921384259318 IErMin=13 ErrMin= 1.12D-08 ErrMax= 1.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-14 BMatP= 2.55D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.651D-07-0.887D-06 0.789D-08 0.374D-04-0.309D-04-0.343D-03 Coeff-Com: 0.118D-02 0.322D-03-0.102D-01 0.221D-01 0.230D-01-0.320D+00 Coeff-Com: 0.128D+01 Coeff: -0.651D-07-0.887D-06 0.789D-08 0.374D-04-0.309D-04-0.343D-03 Coeff: 0.118D-02 0.322D-03-0.102D-01 0.221D-01 0.230D-01-0.320D+00 Coeff: 0.128D+01 Gap= 0.475 Goal= None Shift= 0.000 RMSDP=1.98D-09 MaxDP=4.51D-08 DE=-4.55D-13 OVMax= 1.35D-07 SCF Done: E(ROHF) = -534.921384259 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0004 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 5.347071607583D+02 PE=-1.374604288878D+03 EE= 2.542433642058D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Fri Apr 5 07:37:52 2019, MaxMem= 13421772800 cpu: 39.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 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= 2.53D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+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 4.09D-04 Largest core mixing into a valence orbital is 1.45D-04 Largest valence mixing into a core orbital is 4.09D-04 Largest core mixing into a valence orbital is 1.45D-04 Range of M.O.s used for correlation: 7 119 NBasis= 119 NAE= 13 NBE= 13 NFC= 6 NFV= 0 NROrb= 113 NOA= 7 NOB= 7 NVA= 106 NVB= 106 **** Warning!!: The largest alpha MO coefficient is 0.13974456D+02 **** Warning!!: The largest beta MO coefficient is 0.13974456D+02 Singles contribution to E2= -0.1019317863D-14 Leave Link 801 at Fri Apr 5 07:37:53 2019, MaxMem= 13421772800 cpu: 14.7 (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= 13421199898 LASXX= 2433159 LTotXX= 2433159 LenRXX= 2433159 LTotAB= 2514573 MaxLAS= 7696430 LenRXY= 7696430 NonZer= 7961415 LenScr= 12451840 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 22581429 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= 7 LenV= 13421199898 LASXX= 2433159 LTotXX= 2433159 LenRXX= 7696430 LTotAB= 2212715 MaxLAS= 7696430 LenRXY= 2212715 NonZer= 7961415 LenScr= 12451840 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 22360985 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 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 = 0.1737624157D-01 E2= -0.5559956655D-01 alpha-beta T2 = 0.9986032921D-01 E2= -0.3387144593D+00 beta-beta T2 = 0.1737624157D-01 E2= -0.5559956655D-01 ANorm= 0.1065182056D+01 E2 = -0.4499135924D+00 EUMP2 = -0.53537129785176D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.53492138426D+03 E(PMP2)= -0.53537129785D+03 Leave Link 804 at Fri Apr 5 07:38:01 2019, MaxMem= 13421772800 cpu: 189.3 (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=38767150. 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= 7140 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)= 0.27155988D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.1766218D-01 conv= 1.00D-05. RLE energy= -0.4387267517 E3= -0.15683900D-01 EROMP3= -0.53538698175D+03 E4(SDQ)= -0.36092444D-02 ROMP4(SDQ)= -0.53539059100D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.43844150 E(Corr)= -535.35982576 NORM(A)= 0.10610682D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 5.0219249D-01 conv= 1.00D-05. RLE energy= -0.4428731601 DE(Corr)= -0.45398929 E(CORR)= -535.37537355 Delta=-1.55D-02 NORM(A)= 0.10623535D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.8041773D-01 conv= 1.00D-05. RLE energy= -0.4548572866 DE(Corr)= -0.45721729 E(CORR)= -535.37860155 Delta=-3.23D-03 NORM(A)= 0.10672771D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.3077946D-01 conv= 1.00D-05. RLE energy= -0.4691070133 DE(Corr)= -0.46134412 E(CORR)= -535.38272838 Delta=-4.13D-03 NORM(A)= 0.10756296D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.3148343D-02 conv= 1.00D-05. RLE energy= -0.4671110104 DE(Corr)= -0.46846674 E(CORR)= -535.38985100 Delta=-7.12D-03 NORM(A)= 0.10745863D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.3498443D-02 conv= 1.00D-05. RLE energy= -0.4678400938 DE(Corr)= -0.46747156 E(CORR)= -535.38885582 Delta= 9.95D-04 NORM(A)= 0.10751085D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.9430851D-03 conv= 1.00D-05. RLE energy= -0.4678277675 DE(Corr)= -0.46783059 E(CORR)= -535.38921485 Delta=-3.59D-04 NORM(A)= 0.10751217D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 8.5106159D-04 conv= 1.00D-05. RLE energy= -0.4678319277 DE(Corr)= -0.46783545 E(CORR)= -535.38921971 Delta=-4.86D-06 NORM(A)= 0.10751224D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.0526962D-04 conv= 1.00D-05. RLE energy= -0.4678309666 DE(Corr)= -0.46782936 E(CORR)= -535.38921362 Delta= 6.09D-06 NORM(A)= 0.10751230D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.7169694D-04 conv= 1.00D-05. RLE energy= -0.4678311544 DE(Corr)= -0.46783064 E(CORR)= -535.38921489 Delta=-1.28D-06 NORM(A)= 0.10751236D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.0747202D-04 conv= 1.00D-05. RLE energy= -0.4678310951 DE(Corr)= -0.46783072 E(CORR)= -535.38921498 Delta=-8.92D-08 NORM(A)= 0.10751240D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 5.5591149D-05 conv= 1.00D-05. RLE energy= -0.4678312245 DE(Corr)= -0.46783117 E(CORR)= -535.38921542 Delta=-4.41D-07 NORM(A)= 0.10751243D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.4433115D-05 conv= 1.00D-05. RLE energy= -0.4678312954 DE(Corr)= -0.46783122 E(CORR)= -535.38921548 Delta=-5.73D-08 NORM(A)= 0.10751245D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.0158642D-05 conv= 1.00D-05. RLE energy= -0.4678312654 DE(Corr)= -0.46783126 E(CORR)= -535.38921552 Delta=-3.63D-08 NORM(A)= 0.10751245D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 5.0038683D-06 conv= 1.00D-05. RLE energy= -0.4678312838 DE(Corr)= -0.46783128 E(CORR)= -535.38921554 Delta=-1.97D-08 NORM(A)= 0.10751245D+01 CI/CC converged in 15 iterations to DelEn=-1.97D-08 Conv= 1.00D-07 ErrA1= 5.00D-06 Conv= 1.00D-05 Largest amplitude= 3.05D-02 Time for triples= 8264.89 seconds. T4(CCSD)= -0.20427771D-01 T5(CCSD)= 0.57308941D-03 CCSD(T)= -0.53540907022D+03 Discarding MO integrals. Leave Link 913 at Fri Apr 5 07:45:25 2019, MaxMem= 13421772800 cpu: 10280.6 (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 (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -104.89342 -20.64634 -10.61245 -8.07959 -8.07655 Alpha occ. eigenvalues -- -8.07641 -1.40879 -1.06291 -0.71912 -0.61175 Alpha occ. eigenvalues -- -0.60065 -0.47034 -0.44687 Alpha virt. eigenvalues -- 0.02846 0.05993 0.10997 0.11604 0.13842 Alpha virt. eigenvalues -- 0.15773 0.17314 0.17548 0.18842 0.24313 Alpha virt. eigenvalues -- 0.25856 0.31010 0.32272 0.38845 0.39376 Alpha virt. eigenvalues -- 0.42099 0.42369 0.44903 0.49957 0.60729 Alpha virt. eigenvalues -- 0.61763 0.68968 0.70906 0.71177 0.72908 Alpha virt. eigenvalues -- 0.77627 0.79651 0.88764 0.90060 0.91098 Alpha virt. eigenvalues -- 0.91387 0.92858 0.93077 0.94941 0.97099 Alpha virt. eigenvalues -- 1.00560 1.00764 1.04228 1.12583 1.14902 Alpha virt. eigenvalues -- 1.22040 1.23374 1.30831 1.34344 1.41096 Alpha virt. eigenvalues -- 1.41698 1.51113 1.53490 1.56194 1.68501 Alpha virt. eigenvalues -- 1.77893 1.90436 2.09100 2.20146 2.26120 Alpha virt. eigenvalues -- 2.28872 2.33778 2.37673 2.38244 2.44084 Alpha virt. eigenvalues -- 2.48044 2.50667 2.53057 2.54683 2.55287 Alpha virt. eigenvalues -- 2.59660 2.61678 2.74694 2.77491 2.92171 Alpha virt. eigenvalues -- 2.99207 3.01486 3.05670 3.07291 3.12950 Alpha virt. eigenvalues -- 3.13528 3.30442 3.34630 3.35786 3.69649 Alpha virt. eigenvalues -- 3.73606 4.12312 4.16444 4.33713 4.34576 Alpha virt. eigenvalues -- 4.51333 4.71010 4.79324 5.18812 5.29625 Alpha virt. eigenvalues -- 5.52496 6.13850 6.29528 6.64651 6.72262 Alpha virt. eigenvalues -- 6.73553 6.76235 7.14373 7.17549 7.21556 Alpha virt. eigenvalues -- 7.24720 7.24982 7.46336 7.56154 8.20097 Alpha virt. eigenvalues -- 14.41332 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -104.89342 -20.64634 -10.61245 -8.07959 -8.07655 1 1 O 1S 0.00001 0.97686 -0.00008 -0.00026 0.00003 2 2S 0.00003 -0.00903 -0.00013 -0.00095 0.00019 3 3S 0.00000 0.04334 -0.00011 -0.00018 0.00004 4 4S -0.00013 0.00202 0.00242 0.00859 -0.00232 5 5S -0.00008 0.00080 0.00180 0.00263 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0.00000 0.00000 0.00000 115 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 116 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 117 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 118 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 119 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 15F 0 0.00010 107 15F+1 0.00000 0.00001 108 15F-1 0.00000 0.00000 0.00021 109 15F+2 0.00000 0.00000 0.00000 0.00017 110 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 112 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 113 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 114 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 115 16F-1 0.00000 0.00000 0.00005 0.00000 0.00000 116 16F+2 0.00000 0.00000 0.00000 -0.00002 0.00000 117 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 118 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 119 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 15F+3 0.00017 112 15F-3 0.00000 0.00033 113 16F 0 0.00000 0.00000 0.00001 114 16F+1 0.00000 0.00000 0.00000 0.00001 115 16F-1 0.00000 0.00000 0.00000 0.00000 0.00005 116 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 117 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 118 16F+3 0.00001 0.00000 0.00000 0.00000 0.00000 119 16F-3 0.00000 0.00006 0.00000 0.00000 0.00000 116 117 118 119 116 16F+2 0.00001 117 16F-2 0.00000 0.00000 118 16F+3 0.00000 0.00000 0.00001 119 16F-3 0.00000 0.00000 0.00000 0.00005 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.96271 0.98135 0.98135 0.00000 2 2S 1.01366 0.50683 0.50683 0.00000 3 3S 0.23839 0.11920 0.11920 0.00000 4 4S 0.65496 0.32748 0.32748 0.00000 5 5S 0.05939 0.02969 0.02969 0.00000 6 6PX 0.40439 0.20219 0.20219 0.00000 7 6PY 0.27754 0.13877 0.13877 0.00000 8 6PZ 0.53243 0.26621 0.26621 0.00000 9 7PX 0.68469 0.34234 0.34234 0.00000 10 7PY 0.53941 0.26971 0.26971 0.00000 11 7PZ 0.87247 0.43624 0.43624 0.00000 12 8PX 0.29174 0.14587 0.14587 0.00000 13 8PY 0.32422 0.16211 0.16211 0.00000 14 8PZ 0.50709 0.25354 0.25354 0.00000 15 9PX 0.00633 0.00316 0.00316 0.00000 16 9PY 0.00759 0.00379 0.00379 0.00000 17 9PZ 0.01205 0.00603 0.00603 0.00000 18 10D 0 0.00052 0.00026 0.00026 0.00000 19 10D+1 0.00018 0.00009 0.00009 0.00000 20 10D-1 0.00018 0.00009 0.00009 0.00000 21 10D+2 0.00166 0.00083 0.00083 0.00000 22 10D-2 0.00033 0.00017 0.00017 0.00000 23 11D 0 0.00370 0.00185 0.00185 0.00000 24 11D+1 0.00087 0.00044 0.00044 0.00000 25 11D-1 0.00337 0.00168 0.00168 0.00000 26 11D+2 0.01550 0.00775 0.00775 0.00000 27 11D-2 0.00368 0.00184 0.00184 0.00000 28 12D 0 0.00013 0.00007 0.00007 0.00000 29 12D+1 0.00028 0.00014 0.00014 0.00000 30 12D-1 0.00281 0.00141 0.00141 0.00000 31 12D+2 0.00600 0.00300 0.00300 0.00000 32 12D-2 0.00383 0.00192 0.00192 0.00000 33 13F 0 0.00012 0.00006 0.00006 0.00000 34 13F+1 0.00022 0.00011 0.00011 0.00000 35 13F-1 0.00026 0.00013 0.00013 0.00000 36 13F+2 0.00007 0.00003 0.00003 0.00000 37 13F-2 0.00001 0.00000 0.00000 0.00000 38 13F+3 0.00014 0.00007 0.00007 0.00000 39 13F-3 0.00023 0.00011 0.00011 0.00000 40 14F 0 0.00052 0.00026 0.00026 0.00000 41 14F+1 0.00039 0.00020 0.00020 0.00000 42 14F-1 0.00085 0.00042 0.00042 0.00000 43 14F+2 0.00044 0.00022 0.00022 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00040 0.00020 0.00020 0.00000 46 14F-3 0.00083 0.00041 0.00041 0.00000 47 2 H 1S 0.24564 0.12282 0.12282 0.00000 48 2S 0.40076 0.20038 0.20038 0.00000 49 3S -0.01407 -0.00704 -0.00704 0.00000 50 4S -0.00032 -0.00016 -0.00016 0.00000 51 5PX 0.01304 0.00652 0.00652 0.00000 52 5PY 0.00320 0.00160 0.00160 0.00000 53 5PZ 0.00444 0.00222 0.00222 0.00000 54 6PX 0.00677 0.00338 0.00338 0.00000 55 6PY 0.02455 0.01228 0.01228 0.00000 56 6PZ 0.02941 0.01470 0.01470 0.00000 57 7PX -0.00723 -0.00361 -0.00361 0.00000 58 7PY 0.00266 0.00133 0.00133 0.00000 59 7PZ 0.01133 0.00567 0.00567 0.00000 60 8D 0 0.00063 0.00032 0.00032 0.00000 61 8D+1 0.00305 0.00152 0.00152 0.00000 62 8D-1 0.00016 0.00008 0.00008 0.00000 63 8D+2 0.00205 0.00102 0.00102 0.00000 64 8D-2 0.00208 0.00104 0.00104 0.00000 65 9D 0 -0.00043 -0.00022 -0.00022 0.00000 66 9D+1 0.00860 0.00430 0.00430 0.00000 67 9D-1 0.00075 0.00037 0.00037 0.00000 68 9D+2 0.00204 0.00102 0.00102 0.00000 69 9D-2 0.00750 0.00375 0.00375 0.00000 70 3 Cl 1S 1.99998 0.99999 0.99999 0.00000 71 2S 1.90393 0.95196 0.95196 0.00000 72 3S 1.16990 0.58495 0.58495 0.00000 73 4S 0.19718 0.09859 0.09859 0.00000 74 5S 0.66510 0.33255 0.33255 0.00000 75 6S -0.00439 -0.00219 -0.00219 0.00000 76 7PX 1.96376 0.98188 0.98188 0.00000 77 7PY 1.95021 0.97511 0.97511 0.00000 78 7PZ 1.96395 0.98197 0.98197 0.00000 79 8PX 1.07879 0.53939 0.53939 0.00000 80 8PY 0.54699 0.27349 0.27349 0.00000 81 8PZ 1.08428 0.54214 0.54214 0.00000 82 9PX 0.41055 0.20528 0.20528 0.00000 83 9PY 0.22246 0.11123 0.11123 0.00000 84 9PZ 0.41261 0.20631 0.20631 0.00000 85 10PX 0.52969 0.26484 0.26484 0.00000 86 10PY 0.10693 0.05347 0.05347 0.00000 87 10PZ 0.52062 0.26031 0.26031 0.00000 88 11PX 0.01196 0.00598 0.00598 0.00000 89 11PY -0.00305 -0.00153 -0.00153 0.00000 90 11PZ 0.01259 0.00629 0.00629 0.00000 91 12D 0 0.00346 0.00173 0.00173 0.00000 92 12D+1 0.00001 0.00000 0.00000 0.00000 93 12D-1 0.00410 0.00205 0.00205 0.00000 94 12D+2 0.01027 0.00514 0.00514 0.00000 95 12D-2 0.00246 0.00123 0.00123 0.00000 96 13D 0 0.00798 0.00399 0.00399 0.00000 97 13D+1 0.00002 0.00001 0.00001 0.00000 98 13D-1 0.01480 0.00740 0.00740 0.00000 99 13D+2 0.02285 0.01143 0.01143 0.00000 100 13D-2 0.01047 0.00524 0.00524 0.00000 101 14D 0 -0.00096 -0.00048 -0.00048 0.00000 102 14D+1 0.00003 0.00001 0.00001 0.00000 103 14D-1 -0.00477 -0.00238 -0.00238 0.00000 104 14D+2 -0.00385 -0.00192 -0.00192 0.00000 105 14D-2 -0.00248 -0.00124 -0.00124 0.00000 106 15F 0 0.00099 0.00049 0.00049 0.00000 107 15F+1 0.00013 0.00006 0.00006 0.00000 108 15F-1 0.00185 0.00093 0.00093 0.00000 109 15F+2 0.00162 0.00081 0.00081 0.00000 110 15F-2 0.00000 0.00000 0.00000 0.00000 111 15F+3 0.00162 0.00081 0.00081 0.00000 112 15F-3 0.00302 0.00151 0.00151 0.00000 113 16F 0 -0.00053 -0.00026 -0.00026 0.00000 114 16F+1 -0.00008 -0.00004 -0.00004 0.00000 115 16F-1 0.00045 0.00023 0.00023 0.00000 116 16F+2 -0.00095 -0.00047 -0.00047 0.00000 117 16F-2 0.00001 0.00000 0.00000 0.00000 118 16F+3 -0.00015 -0.00007 -0.00007 0.00000 119 16F-3 0.00038 0.00019 0.00019 0.00000 Condensed to atoms (all electrons): 1 2 3 1 O 8.217446 0.215164 0.003966 2 H 0.215164 0.530183 0.001265 3 Cl 0.003966 0.001265 16.811582 Atomic-Atomic Spin Densities. 1 2 3 1 O 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 Cl 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 O -0.436575 0.000000 2 H 0.253388 0.000000 3 Cl 0.183188 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O -0.183188 0.000000 3 Cl 0.183188 0.000000 Electronic spatial extent (au): = 105.5793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6007 Y= 0.2653 Z= 0.0000 Tot= 1.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.9743 YY= -16.7864 ZZ= -19.2739 XY= -2.6672 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7039 YY= 0.8918 ZZ= -1.5957 XY= -2.6672 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3153 YYY= 1.1698 ZZZ= 0.0000 XYY= -3.5969 XXY= 3.8908 XXZ= 0.0000 XZZ= -0.1622 YZZ= 0.9616 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19.1841 YYYY= -80.2543 ZZZZ= -19.8523 XXXY= -0.9477 XXXZ= 0.0000 YYYX= -3.7207 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -15.6365 XXZZ= -6.8332 YYZZ= -19.4241 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5005 N-N= 5.073237965498D+01 E-N=-1.374604288697D+03 KE= 5.347071607583D+02 Symmetry A' KE= 4.839548559164D+02 Symmetry A" KE= 5.075230484191D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -104.893418 137.136075 2 O -20.646341 29.198502 3 O -10.612449 21.796013 4 O -8.079588 20.603408 5 O -8.076555 20.667280 6 O -8.076408 20.668764 7 O -1.408789 2.654877 8 O -1.062915 3.104005 9 O -0.719121 2.053681 10 O -0.611751 2.182149 11 O -0.600654 2.338863 12 O -0.470338 2.424724 13 O -0.446873 2.525240 14 V 0.028462 0.186548 15 V 0.059934 0.835046 16 V 0.109969 0.215047 17 V 0.116042 0.223938 18 V 0.138415 1.036685 19 V 0.157728 0.662598 20 V 0.173137 0.346738 21 V 0.175481 0.651281 22 V 0.188421 0.283073 23 V 0.243133 0.412225 24 V 0.258559 0.346580 25 V 0.310099 0.439638 26 V 0.322716 0.563759 27 V 0.388447 0.571653 28 V 0.393757 0.635360 29 V 0.420992 0.739991 30 V 0.423688 1.047220 31 V 0.449032 0.809724 32 V 0.499574 1.410974 33 V 0.607289 1.092114 34 V 0.617628 1.486546 35 V 0.689682 1.442256 36 V 0.709060 1.070229 37 V 0.711767 0.870567 38 V 0.729081 1.150169 39 V 0.776271 1.090335 40 V 0.796508 1.487315 41 V 0.887639 1.226613 42 V 0.900604 1.285148 43 V 0.910985 1.642235 44 V 0.913874 1.163881 45 V 0.928575 1.557801 46 V 0.930765 1.585773 47 V 0.949410 1.745001 48 V 0.970986 1.561110 49 V 1.005596 1.699526 50 V 1.007641 1.315804 51 V 1.042276 2.341286 52 V 1.125834 1.689127 53 V 1.149022 1.855280 54 V 1.220403 1.447563 55 V 1.233744 1.453011 56 V 1.308309 1.821545 57 V 1.343443 1.626070 58 V 1.410961 2.084773 59 V 1.416981 1.577206 60 V 1.511128 1.782683 61 V 1.534896 1.812660 62 V 1.561942 1.937294 63 V 1.685012 2.321415 64 V 1.778929 2.732090 65 V 1.904358 2.938233 66 V 2.091004 3.149910 67 V 2.201457 3.099605 68 V 2.261196 2.729816 69 V 2.288720 3.725474 70 V 2.337776 3.088827 71 V 2.376732 2.908197 72 V 2.382444 3.322472 73 V 2.440844 4.371934 74 V 2.480437 5.057427 75 V 2.506670 5.072898 76 V 2.530574 3.488499 77 V 2.546835 4.260905 78 V 2.552867 4.035999 79 V 2.596598 4.763378 80 V 2.616779 4.825669 81 V 2.746938 3.252083 82 V 2.774907 3.452943 83 V 2.921714 5.749860 84 V 2.992074 6.130536 85 V 3.014858 4.622570 86 V 3.056696 3.928029 87 V 3.072913 4.123069 88 V 3.129496 4.172490 89 V 3.135277 4.041492 90 V 3.304422 5.176483 91 V 3.346295 4.790464 92 V 3.357864 4.483006 93 V 3.696493 7.786289 94 V 3.736055 5.068006 95 V 4.123115 4.516779 96 V 4.164441 8.102482 97 V 4.337130 5.062435 98 V 4.345765 4.909284 99 V 4.513330 5.718234 100 V 4.710105 7.894897 101 V 4.793242 7.347474 102 V 5.188116 7.027057 103 V 5.296249 6.926981 104 V 5.524964 8.272068 105 V 6.138498 11.806232 106 V 6.295281 11.371085 107 V 6.646509 7.665383 108 V 6.722621 8.101294 109 V 6.735526 7.768563 110 V 6.762352 7.918669 111 V 7.143733 9.399245 112 V 7.175491 8.553403 113 V 7.215557 9.160879 114 V 7.247203 9.414841 115 V 7.249819 9.807855 116 V 7.463355 10.169457 117 V 7.561543 10.349014 118 V 8.200970 11.335849 119 V 14.413324 37.397520 Total kinetic energy from orbitals= 5.347071607583D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 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 3 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 3 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 O(17) 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 H(1) 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 3 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 Fri Apr 5 07:45:25 2019, MaxMem= 13421772800 cpu: 7.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\Cl1H1O1\LOOS\05-Apr-2 019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\O\H,1,0.9680 4646\Cl,1,1.7074574,2,102.46612245\\Version=ES64L-G09RevD.01\State=1-A '\HF=-534.9213843\MP2=-535.3712979\MP3=-535.3869818\PUHF=-534.9213843\ PMP2-0=-535.3712979\MP4SDQ=-535.390591\CCSD=-535.3892155\CCSD(T)=-535. 4090702\RMSD=1.979e-09\PG=CS [SG(Cl1H1O1)]\\@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 2 hours 55 minutes 51.3 seconds. File lengths (MBytes): RWF= 469 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 07:45:25 2019.