Entering Gaussian System, Link 0=g09 Input=HCl.inp Output=HCl.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39920.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39921. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 25-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVDZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Mon Mar 25 23:59:29 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl H 1 R Variables: R 1.28367 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 1 AtmWgt= 34.9688527 1.0078250 NucSpn= 3 1 AtZEff= 0.0000000 0.0000000 NQMom= -8.1650000 0.0000000 NMagM= 0.8218740 2.7928460 AtZNuc= 17.0000000 1.0000000 Leave Link 101 at Mon Mar 25 23:59:29 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.283673 --------------------------------------------------------------------- Stoichiometry ClH Framework group C*V[C*(HCl)] 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 0.071315 2 1 0 0.000000 0.000000 -1.212358 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 313.0853522 313.0853522 Leave Link 202 at Mon Mar 25 23:59:29 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 10 primitive shells out of 55 were deleted. AO basis set (Overlap normalization): Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.134766159317 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 0.134766159317 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 0.134766159317 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 0.134766159317 0.1938000000D+00 0.1000000000D+01 Atom Cl1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.134766159317 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 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.134766159317 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 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.134766159317 0.1620000000D+00 0.1000000000D+01 Atom Cl1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.134766159317 0.6000000000D+00 0.1000000000D+01 Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 0.000000000000 -2.291024708397 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 0.000000000000 -2.291024708397 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -2.291024708397 0.7270000000D+00 0.1000000000D+01 There are 13 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 23 basis functions, 78 primitive gaussians, 24 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 7.0080237444 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Mon Mar 25 23:59:29 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 23 RedAO= T EigKep= 1.01D-01 NBF= 12 1 5 5 NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 5 5 Leave Link 302 at Mon Mar 25 23:59:29 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 25 23:59:29 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -459.639854014877 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Mon Mar 25 23:59:29 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=902790. IVT= 20649 IEndB= 20649 NGot= 33554432 MDV= 33510451 LenX= 33510451 LenY= 33509434 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= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -460.078333243988 DIIS: error= 4.58D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -460.078333243988 IErMin= 1 ErrMin= 4.58D-02 ErrMax= 4.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-02 BMatP= 3.93D-02 IDIUse=3 WtCom= 5.42D-01 WtEn= 4.58D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.610 Goal= None Shift= 0.000 GapD= 0.610 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=3.53D-03 MaxDP=3.29D-02 OVMax= 2.44D-02 Cycle 2 Pass 1 IDiag 1: E= -460.089140326478 Delta-E= -0.010807082490 Rises=F Damp=F DIIS: error= 2.52D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -460.089140326478 IErMin= 2 ErrMin= 2.52D-03 ErrMax= 2.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-04 BMatP= 3.93D-02 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.52D-02 Coeff-Com: -0.323D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.314D-01 0.103D+01 Gap= 0.621 Goal= None Shift= 0.000 RMSDP=8.73D-04 MaxDP=7.49D-03 DE=-1.08D-02 OVMax= 4.66D-03 Cycle 3 Pass 1 IDiag 1: E= -460.089394965952 Delta-E= -0.000254639474 Rises=F Damp=F DIIS: error= 7.60D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -460.089394965952 IErMin= 3 ErrMin= 7.60D-04 ErrMax= 7.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 2.65D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.60D-03 Coeff-Com: -0.487D-02 0.156D+00 0.849D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.483D-02 0.155D+00 0.850D+00 Gap= 0.617 Goal= None Shift= 0.000 RMSDP=2.11D-04 MaxDP=1.96D-03 DE=-2.55D-04 OVMax= 2.18D-03 Cycle 4 Pass 1 IDiag 1: E= -460.089420372044 Delta-E= -0.000025406092 Rises=F Damp=F DIIS: error= 2.21D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -460.089420372044 IErMin= 4 ErrMin= 2.21D-04 ErrMax= 2.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 2.06D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03 Coeff-Com: 0.224D-02-0.961D-01-0.175D+00 0.127D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.223D-02-0.958D-01-0.175D+00 0.127D+01 Gap= 0.618 Goal= None Shift= 0.000 RMSDP=6.85D-05 MaxDP=4.50D-04 DE=-2.54D-05 OVMax= 7.44D-04 Cycle 5 Pass 1 IDiag 1: E= -460.089423360582 Delta-E= -0.000002988538 Rises=F Damp=F DIIS: error= 3.28D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -460.089423360582 IErMin= 5 ErrMin= 3.28D-05 ErrMax= 3.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 1.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-03 0.148D-01 0.254D-01-0.263D+00 0.122D+01 Coeff: -0.253D-03 0.148D-01 0.254D-01-0.263D+00 0.122D+01 Gap= 0.618 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=8.06D-05 DE=-2.99D-06 OVMax= 1.55D-04 Cycle 6 Pass 1 IDiag 1: E= -460.089423418923 Delta-E= -0.000000058341 Rises=F Damp=F DIIS: error= 6.17D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -460.089423418923 IErMin= 6 ErrMin= 6.17D-06 ErrMax= 6.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-10 BMatP= 2.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-04 0.182D-02 0.524D-02-0.241D-01-0.114D+00 0.113D+01 Coeff: -0.331D-04 0.182D-02 0.524D-02-0.241D-01-0.114D+00 0.113D+01 Gap= 0.618 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=1.65D-05 DE=-5.83D-08 OVMax= 2.38D-05 Cycle 7 Pass 1 IDiag 1: E= -460.089423420815 Delta-E= -0.000000001892 Rises=F Damp=F DIIS: error= 7.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -460.089423420815 IErMin= 7 ErrMin= 7.78D-07 ErrMax= 7.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-11 BMatP= 8.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.729D-05-0.512D-03-0.661D-03 0.908D-02-0.512D-01 0.404D-01 Coeff-Com: 0.100D+01 Coeff: 0.729D-05-0.512D-03-0.661D-03 0.908D-02-0.512D-01 0.404D-01 Coeff: 0.100D+01 Gap= 0.618 Goal= None Shift= 0.000 RMSDP=3.74D-07 MaxDP=2.34D-06 DE=-1.89D-09 OVMax= 3.51D-06 Cycle 8 Pass 1 IDiag 1: E= -460.089423420852 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -460.089423420852 IErMin= 8 ErrMin= 1.35D-07 ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-13 BMatP= 1.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.942D-06 0.826D-04 0.386D-04-0.155D-02 0.133D-01-0.281D-01 Coeff-Com: -0.211D+00 0.123D+01 Coeff: -0.942D-06 0.826D-04 0.386D-04-0.155D-02 0.133D-01-0.281D-01 Coeff: -0.211D+00 0.123D+01 Gap= 0.618 Goal= None Shift= 0.000 RMSDP=4.59D-08 MaxDP=5.34D-07 DE=-3.71D-11 OVMax= 4.49D-07 Cycle 9 Pass 1 IDiag 1: E= -460.089423420853 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.73D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -460.089423420853 IErMin= 9 ErrMin= 1.73D-08 ErrMax= 1.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-15 BMatP= 3.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-06-0.103D-04 0.368D-05 0.200D-03-0.220D-02 0.588D-02 Coeff-Com: 0.302D-01-0.277D+00 0.124D+01 Coeff: 0.120D-06-0.103D-04 0.368D-05 0.200D-03-0.220D-02 0.588D-02 Coeff: 0.302D-01-0.277D+00 0.124D+01 Gap= 0.618 Goal= None Shift= 0.000 RMSDP=6.40D-09 MaxDP=5.13D-08 DE=-7.96D-13 OVMax= 6.05D-08 SCF Done: E(ROHF) = -460.089423421 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 4.600745047357D+02 PE=-1.109891671946D+03 EE= 1.827197200450D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 25 23:59:30 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 1.22D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 2.81D-04 Largest core mixing into a valence orbital is 1.42D-04 Largest valence mixing into a core orbital is 2.81D-04 Largest core mixing into a valence orbital is 1.42D-04 Range of M.O.s used for correlation: 6 23 NBasis= 23 NAE= 9 NBE= 9 NFC= 5 NFV= 0 NROrb= 18 NOA= 4 NOB= 4 NVA= 14 NVB= 14 Singles contribution to E2= -0.6804843195D-16 Leave Link 801 at Mon Mar 25 23:59:30 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 33370499 LASXX= 2427 LTotXX= 2427 LenRXX= 2427 LTotAB= 3155 MaxLAS= 21600 LenRXY= 21600 NonZer= 23544 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 744923 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 2 MOrb= 4 LenV= 33370499 LASXX= 2427 LTotXX= 2427 LenRXX= 21600 LTotAB= 1937 MaxLAS= 21600 LenRXY= 1937 NonZer= 23544 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 744433 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6618785958D-02 E2= -0.1824441651D-01 alpha-beta T2 = 0.3926965415D-01 E2= -0.1099121420D+00 beta-beta T2 = 0.6618785958D-02 E2= -0.1824441651D-01 ANorm= 0.1025917748D+01 E2 = -0.1464009751D+00 EUMP2 = -0.46023582439591D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.46008942342D+03 E(PMP2)= -0.46023582440D+03 Leave Link 804 at Mon Mar 25 23:59:30 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 5 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=860851. 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= 276 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= 44 NAB= 16 NAA= 6 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. MP4(R+Q)= 0.18171873D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.0367041D-02 conv= 1.00D-05. RLE energy= -0.1438541981 E3= -0.15580008D-01 EROMP3= -0.46025140440D+03 E4(SDQ)= -0.73435535D-03 ROMP4(SDQ)= -0.46025213876D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.14380911 E(Corr)= -460.23323253 NORM(A)= 0.10249813D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.3678833D-01 conv= 1.00D-05. RLE energy= -0.1464892728 DE(Corr)= -0.15917737 E(CORR)= -460.24860079 Delta=-1.54D-02 NORM(A)= 0.10259108D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.1874540D-01 conv= 1.00D-05. RLE energy= -0.1522241882 DE(Corr)= -0.15963145 E(CORR)= -460.24905487 Delta=-4.54D-04 NORM(A)= 0.10281473D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 7.7159094D-02 conv= 1.00D-05. RLE energy= -0.1605821410 DE(Corr)= -0.16076702 E(CORR)= -460.25019045 Delta=-1.14D-03 NORM(A)= 0.10318176D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.6272069D-02 conv= 1.00D-05. RLE energy= -0.1628808135 DE(Corr)= -0.16240095 E(CORR)= -460.25182437 Delta=-1.63D-03 NORM(A)= 0.10329141D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 4.4537883D-04 conv= 1.00D-05. RLE energy= -0.1628284422 DE(Corr)= -0.16283975 E(CORR)= -460.25226317 Delta=-4.39D-04 NORM(A)= 0.10328900D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 4.7209305D-05 conv= 1.00D-05. RLE energy= -0.1628307459 DE(Corr)= -0.16283007 E(CORR)= -460.25225349 Delta= 9.68D-06 NORM(A)= 0.10328914D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 9.5416275D-06 conv= 1.00D-05. RLE energy= -0.1628306476 DE(Corr)= -0.16283065 E(CORR)= -460.25225407 Delta=-5.79D-07 NORM(A)= 0.10328913D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.3976633D-06 conv= 1.00D-05. RLE energy= -0.1628305843 DE(Corr)= -0.16283060 E(CORR)= -460.25225402 Delta= 5.00D-08 NORM(A)= 0.10328913D+01 CI/CC converged in 9 iterations to DelEn= 5.00D-08 Conv= 1.00D-07 ErrA1= 2.40D-06 Conv= 1.00D-05 Largest amplitude= 4.77D-02 Time for triples= 1.37 seconds. T4(CCSD)= -0.23799385D-02 T5(CCSD)= 0.21960677D-04 CCSD(T)= -0.46025461199D+03 Discarding MO integrals. Leave Link 913 at Mon Mar 25 23:59:38 2019, MaxMem= 33554432 cpu: 3.7 (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) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -104.84366 -10.56888 -8.03682 -8.03312 -8.03312 Alpha occ. eigenvalues -- -1.11192 -0.61885 -0.47125 -0.47125 Alpha virt. eigenvalues -- 0.14673 0.49538 0.75114 0.75114 0.75572 Alpha virt. eigenvalues -- 0.88016 0.88016 0.96802 0.98128 0.98128 Alpha virt. eigenvalues -- 1.34375 1.70237 1.70237 2.40941 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -104.84366 -10.56888 -8.03682 -8.03312 -8.03312 1 1 Cl 1S 1.00143 -0.27922 -0.00155 0.00000 0.00000 2 2S -0.00498 1.03658 0.00569 0.00000 0.00000 3 3S 0.00080 0.03553 -0.00082 0.00000 0.00000 4 4S -0.00050 -0.01129 0.00027 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99973 6 5PY 0.00000 0.00000 0.00000 0.99973 0.00000 7 5PZ -0.00005 -0.00495 0.99912 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00046 9 6PY 0.00000 0.00000 0.00000 0.00046 0.00000 10 6PZ -0.00003 -0.00169 0.00223 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00131 12 7PY 0.00000 0.00000 0.00000 0.00131 0.00000 13 7PZ 0.00006 0.00157 0.00069 0.00000 0.00000 14 8D 0 0.00002 0.00063 -0.00029 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00023 16 8D-1 0.00000 0.00000 0.00000 -0.00023 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S -0.00003 -0.00065 -0.00065 0.00000 0.00000 20 2S 0.00012 0.00255 0.00025 0.00000 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00006 22 3PY 0.00000 0.00000 0.00000 0.00006 0.00000 23 3PZ -0.00005 -0.00104 -0.00031 0.00000 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -1.11192 -0.61885 -0.47125 -0.47125 0.14673 1 1 Cl 1S 0.07947 0.02334 0.00000 0.00000 -0.02000 2 2S -0.28676 -0.09152 0.00000 0.00000 0.12655 3 3S 0.47654 0.13942 0.00000 0.00000 -0.05422 4 4S 0.49454 0.28226 0.00000 0.00000 -0.93294 5 5PX 0.00000 0.00000 -0.26535 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 -0.26535 0.00000 7 5PZ 0.03211 -0.21767 0.00000 0.00000 -0.12401 8 6PX 0.00000 0.00000 0.64351 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.64351 0.00000 10 6PZ -0.06106 0.50433 0.00000 0.00000 0.28608 11 7PX 0.00000 0.00000 0.49768 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.49768 0.00000 13 7PZ -0.01101 0.27910 0.00000 0.00000 0.84049 14 8D 0 0.01367 -0.05620 0.00000 0.00000 0.04124 15 8D+1 0.00000 0.00000 -0.01594 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 -0.01594 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.18170 -0.37335 0.00000 0.00000 0.19646 20 2S 0.01668 -0.10604 0.00000 0.00000 1.51888 21 3PX 0.00000 0.00000 0.02347 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.02347 0.00000 23 3PZ 0.02984 -0.03329 0.00000 0.00000 0.00574 11 12 13 14 15 V V V V V Eigenvalues -- 0.49538 0.75114 0.75114 0.75572 0.88016 1 1 Cl 1S -0.00187 0.00000 0.00000 -0.04226 0.00000 2 2S 0.03030 0.00000 0.00000 -0.04428 0.00000 3 3S 0.02412 0.00000 0.00000 -0.59888 0.00000 4 4S 0.09053 0.00000 0.00000 0.28894 0.00000 5 5PX 0.00000 -0.30301 0.00000 0.00000 -0.01874 6 5PY 0.00000 0.00000 -0.30301 0.00000 0.00000 7 5PZ -0.02750 0.00000 0.00000 0.27918 0.00000 8 6PX 0.00000 1.20547 0.00000 0.00000 0.05240 9 6PY 0.00000 0.00000 1.20547 0.00000 0.00000 10 6PZ -0.00077 0.00000 0.00000 -1.08982 0.00000 11 7PX 0.00000 -1.19327 0.00000 0.00000 0.05840 12 7PY 0.00000 0.00000 -1.19327 0.00000 0.00000 13 7PZ 0.40136 0.00000 0.00000 1.28070 0.00000 14 8D 0 0.37766 0.00000 0.00000 -0.10044 0.00000 15 8D+1 0.00000 -0.01896 0.00000 0.00000 0.85870 16 8D-1 0.00000 0.00000 -0.01896 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 1.02129 0.00000 0.00000 -0.13417 0.00000 20 2S -0.90188 0.00000 0.00000 0.57836 0.00000 21 3PX 0.00000 0.01796 0.00000 0.00000 -0.32261 22 3PY 0.00000 0.00000 0.01796 0.00000 0.00000 23 3PZ -0.04068 0.00000 0.00000 0.15906 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.88016 0.96802 0.98128 0.98128 1.34375 1 1 Cl 1S 0.00000 -0.11227 0.00000 0.00000 -0.04114 2 2S 0.00000 -0.30759 0.00000 0.00000 -0.15424 3 3S 0.00000 -1.85323 0.00000 0.00000 -0.74963 4 4S 0.00000 2.62639 0.00000 0.00000 1.04648 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY -0.01874 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 -0.09742 0.00000 0.00000 -0.04895 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.05240 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.39454 0.00000 0.00000 0.28800 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.05840 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 -0.91610 0.00000 0.00000 -0.74569 14 8D 0 0.00000 -0.13917 0.00000 0.00000 0.89190 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.85870 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 1.00000 0.00000 18 8D-2 0.00000 0.00000 1.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.23647 0.00000 0.00000 -0.91391 20 2S 0.00000 -1.29940 0.00000 0.00000 -0.05325 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY -0.32261 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00000 -0.23635 0.00000 0.00000 0.22198 21 22 23 V V V Eigenvalues -- 1.70237 1.70237 2.40941 1 1 Cl 1S 0.00000 0.00000 -0.01320 2 2S 0.00000 0.00000 0.15030 3 3S 0.00000 0.00000 0.00741 4 4S 0.00000 0.00000 -1.16855 5 5PX 0.01575 0.00000 0.00000 6 5PY 0.00000 0.01575 0.00000 7 5PZ 0.00000 0.00000 -0.18391 8 6PX -0.02020 0.00000 0.00000 9 6PY 0.00000 -0.02020 0.00000 10 6PZ 0.00000 0.00000 0.87028 11 7PX -0.24479 0.00000 0.00000 12 7PY 0.00000 -0.24479 0.00000 13 7PZ 0.00000 0.00000 0.51807 14 8D 0 0.00000 0.00000 -0.95035 15 8D+1 0.60261 0.00000 0.00000 16 8D-1 0.00000 0.60261 0.00000 17 8D+2 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.00000 0.91896 20 2S 0.00000 0.00000 0.61603 21 3PX 1.03135 0.00000 0.00000 22 3PY 0.00000 1.03135 0.00000 23 3PZ 0.00000 0.00000 1.51500 Alpha Density Matrix: 1 2 3 4 5 1 1 Cl 1S 1.08769 2 2S -0.31936 1.16515 3 3S 0.03201 -0.11260 0.24780 4 4S 0.04854 -0.17934 0.27462 0.32437 5 5PX 0.00000 0.00000 0.00000 0.00000 1.06986 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.00274 0.01127 -0.01604 -0.04523 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.17030 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00736 -0.03038 0.04116 0.11218 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13075 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00526 -0.02075 0.03372 0.07331 0.00000 14 8D 0 -0.00038 0.00188 -0.00130 -0.00911 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00400 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00588 -0.01862 0.03451 -0.01551 0.00000 20 2S -0.00175 0.00756 -0.00674 -0.02171 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00617 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00184 -0.00659 0.00954 0.00537 0.00000 6 7 8 9 10 6 5PY 1.06986 7 5PZ 0.00000 1.04668 8 6PX 0.00000 0.00000 0.41410 9 6PY -0.17030 0.00000 0.00000 0.41410 10 6PZ 0.00000 -0.10950 0.00000 0.00000 0.25809 11 7PX 0.00000 0.00000 0.32026 0.00000 0.00000 12 7PY -0.13075 0.00000 0.00000 0.32026 0.00000 13 7PZ 0.00000 -0.06043 0.00000 0.00000 0.14143 14 8D 0 0.00000 0.01238 0.00000 0.00000 -0.02918 15 8D+1 0.00000 0.00000 -0.01026 0.00000 0.00000 16 8D-1 0.00400 0.00000 0.00000 -0.01026 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.08645 0.00000 0.00000 -0.19939 20 2S 0.00000 0.02385 0.00000 0.00000 -0.05450 21 3PX 0.00000 0.00000 0.01511 0.00000 0.00000 22 3PY -0.00617 0.00000 0.00000 0.01511 0.00000 23 3PZ 0.00000 0.00790 0.00000 0.00000 -0.01861 11 12 13 14 15 11 7PX 0.24769 12 7PY 0.00000 0.24769 13 7PZ 0.00000 0.00000 0.07802 14 8D 0 0.00000 0.00000 -0.01584 0.00335 15 8D+1 -0.00793 0.00000 0.00000 0.00000 0.00025 16 8D-1 0.00000 -0.00793 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.00000 -0.10620 0.02347 0.00000 20 2S 0.00000 0.00000 -0.02977 0.00619 0.00000 21 3PX 0.01168 0.00000 0.00000 0.00000 -0.00037 22 3PY 0.00000 0.01168 0.00000 0.00000 0.00000 23 3PZ 0.00000 0.00000 -0.00962 0.00228 0.00000 16 17 18 19 20 16 8D-1 0.00025 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.00000 0.00000 0.17241 20 2S 0.00000 0.00000 0.00000 0.04262 0.01153 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY -0.00037 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00000 0.00000 0.00000 0.01785 0.00402 21 22 23 21 3PX 0.00055 22 3PY 0.00000 0.00055 23 3PZ 0.00000 0.00000 0.00200 Beta Density Matrix: 1 2 3 4 5 1 1 Cl 1S 1.08769 2 2S -0.31936 1.16515 3 3S 0.03201 -0.11260 0.24780 4 4S 0.04854 -0.17934 0.27462 0.32437 5 5PX 0.00000 0.00000 0.00000 0.00000 1.06986 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.00274 0.01127 -0.01604 -0.04523 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.17030 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00736 -0.03038 0.04116 0.11218 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13075 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00526 -0.02075 0.03372 0.07331 0.00000 14 8D 0 -0.00038 0.00188 -0.00130 -0.00911 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00400 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00588 -0.01862 0.03451 -0.01551 0.00000 20 2S -0.00175 0.00756 -0.00674 -0.02171 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00617 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00184 -0.00659 0.00954 0.00537 0.00000 6 7 8 9 10 6 5PY 1.06986 7 5PZ 0.00000 1.04668 8 6PX 0.00000 0.00000 0.41410 9 6PY -0.17030 0.00000 0.00000 0.41410 10 6PZ 0.00000 -0.10950 0.00000 0.00000 0.25809 11 7PX 0.00000 0.00000 0.32026 0.00000 0.00000 12 7PY -0.13075 0.00000 0.00000 0.32026 0.00000 13 7PZ 0.00000 -0.06043 0.00000 0.00000 0.14143 14 8D 0 0.00000 0.01238 0.00000 0.00000 -0.02918 15 8D+1 0.00000 0.00000 -0.01026 0.00000 0.00000 16 8D-1 0.00400 0.00000 0.00000 -0.01026 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.08645 0.00000 0.00000 -0.19939 20 2S 0.00000 0.02385 0.00000 0.00000 -0.05450 21 3PX 0.00000 0.00000 0.01511 0.00000 0.00000 22 3PY -0.00617 0.00000 0.00000 0.01511 0.00000 23 3PZ 0.00000 0.00790 0.00000 0.00000 -0.01861 11 12 13 14 15 11 7PX 0.24769 12 7PY 0.00000 0.24769 13 7PZ 0.00000 0.00000 0.07802 14 8D 0 0.00000 0.00000 -0.01584 0.00335 15 8D+1 -0.00793 0.00000 0.00000 0.00000 0.00025 16 8D-1 0.00000 -0.00793 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.00000 -0.10620 0.02347 0.00000 20 2S 0.00000 0.00000 -0.02977 0.00619 0.00000 21 3PX 0.01168 0.00000 0.00000 0.00000 -0.00037 22 3PY 0.00000 0.01168 0.00000 0.00000 0.00000 23 3PZ 0.00000 0.00000 -0.00962 0.00228 0.00000 16 17 18 19 20 16 8D-1 0.00025 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.00000 0.00000 0.17241 20 2S 0.00000 0.00000 0.00000 0.04262 0.01153 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY -0.00037 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00000 0.00000 0.00000 0.01785 0.00402 21 22 23 21 3PX 0.00055 22 3PY 0.00000 0.00055 23 3PZ 0.00000 0.00000 0.00200 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.17538 2 2S -0.17644 2.33030 3 3S -0.00336 -0.03727 0.49559 4 4S 0.00450 -0.11033 0.46333 0.64873 5 5PX 0.00000 0.00000 0.00000 0.00000 2.13972 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.11587 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02342 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00006 -0.00159 0.01600 -0.01122 0.00000 20 2S -0.00006 0.00170 -0.00546 -0.02685 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00016 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00003 -0.00091 0.00582 0.00280 0.00000 6 7 8 9 10 6 5PY 2.13972 7 5PZ 0.00000 2.09336 8 6PX 0.00000 0.00000 0.82820 9 6PY -0.11587 0.00000 0.00000 0.82820 10 6PZ 0.00000 -0.07450 0.00000 0.00000 0.51618 11 7PX 0.00000 0.00000 0.39672 0.00000 0.00000 12 7PY -0.02342 0.00000 0.00000 0.39672 0.00000 13 7PZ 0.00000 -0.01082 0.00000 0.00000 0.17520 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 -0.00612 0.00000 0.00000 0.13163 20 2S 0.00000 -0.00132 0.00000 0.00000 0.02566 21 3PX 0.00000 0.00000 0.00443 0.00000 0.00000 22 3PY -0.00016 0.00000 0.00000 0.00443 0.00000 23 3PZ 0.00000 -0.00114 0.00000 0.00000 0.01493 11 12 13 14 15 11 7PX 0.49537 12 7PY 0.00000 0.49537 13 7PZ 0.00000 0.00000 0.15604 14 8D 0 0.00000 0.00000 0.00000 0.00669 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00051 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.00000 0.11735 0.01520 0.00000 20 2S 0.00000 0.00000 0.03267 0.00103 0.00000 21 3PX 0.00561 0.00000 0.00000 0.00000 0.00022 22 3PY 0.00000 0.00561 0.00000 0.00000 0.00000 23 3PZ 0.00000 0.00000 0.00258 0.00145 0.00000 16 17 18 19 20 16 8D-1 0.00051 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.00000 0.00000 0.34482 20 2S 0.00000 0.00000 0.00000 0.05838 0.02306 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00022 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 21 3PX 0.00110 22 3PY 0.00000 0.00110 23 3PZ 0.00000 0.00000 0.00400 Gross orbital populations: Total Alpha Beta Spin 1 1 Cl 1S 2.00010 1.00005 1.00005 0.00000 2 2S 2.00547 1.00274 1.00274 0.00000 3 3S 0.93465 0.46733 0.46733 0.00000 4 4S 0.97096 0.48548 0.48548 0.00000 5 5PX 2.00028 1.00014 1.00014 0.00000 6 5PY 2.00028 1.00014 1.00014 0.00000 7 5PZ 1.99945 0.99973 0.99973 0.00000 8 6PX 1.11349 0.55674 0.55674 0.00000 9 6PY 1.11349 0.55674 0.55674 0.00000 10 6PZ 0.78910 0.39455 0.39455 0.00000 11 7PX 0.87429 0.43715 0.43715 0.00000 12 7PY 0.87429 0.43715 0.43715 0.00000 13 7PZ 0.47302 0.23651 0.23651 0.00000 14 8D 0 0.02437 0.01218 0.01218 0.00000 15 8D+1 0.00073 0.00036 0.00036 0.00000 16 8D-1 0.00073 0.00036 0.00036 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.66451 0.33226 0.33226 0.00000 20 2S 0.10881 0.05440 0.05440 0.00000 21 3PX 0.01121 0.00560 0.00560 0.00000 22 3PY 0.01121 0.00560 0.00560 0.00000 23 3PZ 0.02956 0.01478 0.01478 0.00000 Condensed to atoms (all electrons): 1 2 1 Cl 16.840226 0.334472 2 H 0.334472 0.490830 Atomic-Atomic Spin Densities. 1 2 1 Cl 0.000000 0.000000 2 H 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 Cl -0.174698 0.000000 2 H 0.174698 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Cl 0.000000 0.000000 Electronic spatial extent (au): = 33.7252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.4245 Tot= 1.4245 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8468 YY= -13.8468 ZZ= -10.1929 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2180 YY= -1.2180 ZZ= 2.4359 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.9597 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2649 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2649 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.0090 YYYY= -15.0090 ZZZZ= -12.9665 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.0030 XXZZ= -5.4275 YYZZ= -5.4275 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.008023744446D+00 E-N=-1.109891672081D+03 KE= 4.600745047357D+02 Symmetry A1 KE= 3.685721041834D+02 Symmetry A2 KE=-4.127521898108D-51 Symmetry B1 KE= 4.575120027617D+01 Symmetry B2 KE= 4.575120027617D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -104.843658 137.133329 2 O -10.568884 21.787401 3 O -8.036820 20.627576 4 O -8.033117 20.649780 5 O -8.033117 20.649780 6 O -1.111923 2.801726 7 O -0.618853 1.936021 8 O -0.471245 2.225820 9 O -0.471245 2.225820 10 V 0.146727 1.036881 11 V 0.495375 1.277884 12 V 0.751136 3.198125 13 V 0.751136 3.198125 14 V 0.755721 3.301898 15 V 0.880158 1.913148 16 V 0.880158 1.913148 17 V 0.968019 3.531209 18 V 0.981284 2.100000 19 V 0.981284 2.100000 20 V 1.343754 2.605530 21 V 1.702368 2.294414 22 V 1.702368 2.294414 23 V 2.409410 4.072350 Total kinetic energy from orbitals= 4.600745047357D+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 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 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 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 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Mar 25 23:59:38 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1H1\LOOS\25-Mar-2019\0 \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Cl\H,1,1.28367324\\Ve rsion=ES64L-G09RevD.01\State=1-SG\HF=-460.0894234\MP2=-460.2358244\MP3 =-460.2514044\PUHF=-460.0894234\PMP2-0=-460.2358244\MP4SDQ=-460.252138 8\CCSD=-460.252254\CCSD(T)=-460.254612\RMSD=6.398e-09\PG=C*V [C*(H1Cl1 )]\\@ SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 0 minutes 5.1 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 25 23:59:38 2019.