Entering Gaussian System, Link 0=g09 Input=cyclopentadiene_MP5.inp Output=cyclopentadiene_MP5.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145056/Gau-6074.inp" -scrdir="/mnt/beegfs/tmpdir/1145056/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6075. 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 3-Nov-2020 ****************************************** %nproc=8 Will use up to 8 processors via shared memory. ------------------------------- #p MP5/cc-pvdz pop=full unit=au ------------------------------- 1/20=1,38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=2,16=1,25=1,30=1,116=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=5,10=1/1,4; 9/5=5/16,15; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Tue Nov 3 16:53:05 2020, MaxMem= 0 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) --------------- cyclopentadiene --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. -2.33113 C 0. 2.22209 -0.56871 C 0. -2.22209 -0.56871 C 0. 1.38514 1.83773 C 0. -1.38514 1.83773 H 1.66131 0. -3.56414 H -1.66131 0. -3.56414 H 0. 4.1655 -1.18117 H 0. -4.1655 -1.18117 H 0. 2.54515 3.51352 H 0. -2.54515 3.51352 NAtoms= 11 NQM= 11 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 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 11 IAtWgt= 1 AtmWgt= 1.0078250 NucSpn= 1 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 2.7928460 AtZNuc= 1.0000000 Leave Link 101 at Tue Nov 3 16:53:06 2020, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.233581 2 6 0 0.000000 1.175880 -0.300949 3 6 0 0.000000 -1.175880 -0.300949 4 6 0 0.000000 0.732987 0.972484 5 6 0 0.000000 -0.732987 0.972484 6 1 0 0.879125 0.000000 -1.886063 7 1 0 -0.879125 0.000000 -1.886063 8 1 0 0.000000 2.204290 -0.625046 9 1 0 0.000000 -2.204290 -0.625046 10 1 0 0.000000 1.346833 1.859276 11 1 0 0.000000 -1.346833 1.859276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500832 0.000000 3 C 1.500832 2.351760 0.000000 4 C 2.324649 1.348254 2.294647 0.000000 5 C 2.324649 2.294647 1.348254 1.465974 0.000000 6 H 1.094803 2.160588 2.160588 3.079192 3.079192 7 H 1.094803 2.160588 2.160588 3.079192 3.079192 8 H 2.286746 1.078270 3.395672 2.171828 3.343606 9 H 2.286746 3.395672 1.078270 3.343606 2.171828 10 H 3.373385 2.166979 3.321243 1.078521 2.260985 11 H 3.373385 3.321243 2.166979 2.260985 1.078521 6 7 8 9 10 6 H 0.000000 7 H 1.758250 0.000000 8 H 2.687363 2.687363 0.000000 9 H 2.687363 2.687363 4.408580 0.000000 10 H 4.076075 4.076075 2.628134 4.333859 0.000000 11 H 4.076075 4.076075 4.333859 2.628134 2.693666 11 11 H 0.000000 Stoichiometry C5H6 Framework group C2V[C2(C),SGV(C4H4),SGV'(H2)] Deg. of freedom 10 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.215616 2 6 0 0.000000 1.175880 0.282985 3 6 0 0.000000 -1.175880 0.282985 4 6 0 0.000000 0.732987 -0.990449 5 6 0 0.000000 -0.732987 -0.990449 6 1 0 -0.879125 0.000000 1.868098 7 1 0 0.879125 0.000000 1.868098 8 1 0 0.000000 2.204290 0.607081 9 1 0 0.000000 -2.204290 0.607081 10 1 0 0.000000 1.346833 -1.877241 11 1 0 0.000000 -1.346833 -1.877241 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4773603 8.2730927 4.2979311 Leave Link 202 at Tue Nov 3 16:53:07 2020, MaxMem= 33554432 cpu: 0.4 (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 140 were deleted. There are 42 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 100 basis functions, 207 primitive gaussians, 105 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 156.8900158762 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= 11 NActive= 11 NUniq= 6 SFac= 3.36D+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 Tue Nov 3 16:53:07 2020, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 100 RedAO= T EigKep= 1.18D-03 NBF= 39 12 17 32 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 39 12 17 32 Leave Link 302 at Tue Nov 3 16:53:24 2020, MaxMem= 33554432 cpu: 16.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 3 16:53:26 2020, MaxMem= 33554432 cpu: 1.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -193.145994198857 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A2) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) Beta Orbitals: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A2) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Leave Link 401 at Tue Nov 3 16:53:40 2020, MaxMem= 33554432 cpu: 13.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF 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=16120934. IVT= 53721 IEndB= 53721 NGot= 33554432 MDV= 26886260 LenX= 26886260 LenY= 26874794 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -192.567627731602 DIIS: error= 5.29D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -192.567627731602 IErMin= 1 ErrMin= 5.29D-02 ErrMax= 5.29D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-01 BMatP= 9.72D-01 IDIUse=3 WtCom= 4.71D-01 WtEn= 5.29D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.410 Goal= None Shift= 0.000 Gap= 0.410 Goal= None Shift= 0.000 GapD= 0.410 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=6.36D-03 MaxDP=9.91D-02 OVMax= 1.40D-01 Cycle 2 Pass 1 IDiag 1: E= -192.763750741317 Delta-E= -0.196123009715 Rises=F Damp=F DIIS: error= 1.87D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -192.763750741317 IErMin= 2 ErrMin= 1.87D-02 ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-01 BMatP= 9.72D-01 IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01 Coeff-Com: 0.256D+00 0.744D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.208D+00 0.792D+00 Gap= 0.445 Goal= None Shift= 0.000 Gap= 0.445 Goal= None Shift= 0.000 RMSDP=2.40D-03 MaxDP=2.46D-02 DE=-1.96D-01 OVMax= 4.95D-02 Cycle 3 Pass 1 IDiag 1: E= -192.805976745451 Delta-E= -0.042226004134 Rises=F Damp=F DIIS: error= 5.41D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -192.805976745451 IErMin= 3 ErrMin= 5.41D-03 ErrMax= 5.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-03 BMatP= 1.74D-01 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.41D-02 Coeff-Com: -0.258D-01 0.129D+00 0.897D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.244D-01 0.122D+00 0.902D+00 Gap= 0.433 Goal= None Shift= 0.000 Gap= 0.433 Goal= None Shift= 0.000 RMSDP=3.93D-04 MaxDP=5.39D-03 DE=-4.22D-02 OVMax= 1.21D-02 Cycle 4 Pass 1 IDiag 1: E= -192.808220136063 Delta-E= -0.002243390612 Rises=F Damp=F DIIS: error= 6.79D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -192.808220136063 IErMin= 4 ErrMin= 6.79D-04 ErrMax= 6.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 8.03D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.79D-03 Coeff-Com: -0.220D-02-0.296D-01-0.792D-01 0.111D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.219D-02-0.294D-01-0.786D-01 0.111D+01 Gap= 0.434 Goal= None Shift= 0.000 Gap= 0.434 Goal= None Shift= 0.000 RMSDP=1.64D-04 MaxDP=1.92D-03 DE=-2.24D-03 OVMax= 4.26D-03 Cycle 5 Pass 1 IDiag 1: E= -192.808308385288 Delta-E= -0.000088249225 Rises=F Damp=F DIIS: error= 2.94D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -192.808308385288 IErMin= 5 ErrMin= 2.94D-04 ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03 Coeff-Com: 0.160D-02-0.167D-02-0.293D-01-0.265D+00 0.129D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.159D-02-0.166D-02-0.292D-01-0.264D+00 0.129D+01 Gap= 0.435 Goal= None Shift= 0.000 Gap= 0.435 Goal= None Shift= 0.000 RMSDP=5.48D-05 MaxDP=6.95D-04 DE=-8.82D-05 OVMax= 2.35D-03 Cycle 6 Pass 1 IDiag 1: E= -192.808319170744 Delta-E= -0.000010785455 Rises=F Damp=F DIIS: error= 5.65D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -192.808319170744 IErMin= 6 ErrMin= 5.65D-05 ErrMax= 5.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-07 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.408D-04 0.113D-02 0.563D-02-0.233D-01-0.893D-01 0.111D+01 Coeff: -0.408D-04 0.113D-02 0.563D-02-0.233D-01-0.893D-01 0.111D+01 Gap= 0.435 Goal= None Shift= 0.000 Gap= 0.435 Goal= None Shift= 0.000 RMSDP=9.46D-06 MaxDP=1.72D-04 DE=-1.08D-05 OVMax= 4.61D-04 Cycle 7 Pass 1 IDiag 1: E= -192.808319705690 Delta-E= -0.000000534947 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -192.808319705690 IErMin= 7 ErrMin= 3.21D-05 ErrMax= 3.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 6.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-03 0.624D-03 0.681D-02 0.385D-01-0.242D+00 0.264D+00 Coeff-Com: 0.932D+00 Coeff: -0.290D-03 0.624D-03 0.681D-02 0.385D-01-0.242D+00 0.264D+00 Coeff: 0.932D+00 Gap= 0.435 Goal= None Shift= 0.000 Gap= 0.435 Goal= None Shift= 0.000 RMSDP=3.49D-06 MaxDP=6.87D-05 DE=-5.35D-07 OVMax= 2.45D-04 Cycle 8 Pass 1 IDiag 1: E= -192.808319781550 Delta-E= -0.000000075860 Rises=F Damp=F DIIS: error= 4.48D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -192.808319781550 IErMin= 8 ErrMin= 4.48D-06 ErrMax= 4.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-09 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-04 0.400D-04 0.644D-03 0.624D-02-0.270D-01-0.326D-01 Coeff-Com: 0.139D+00 0.914D+00 Coeff: -0.398D-04 0.400D-04 0.644D-03 0.624D-02-0.270D-01-0.326D-01 Coeff: 0.139D+00 0.914D+00 Gap= 0.435 Goal= None Shift= 0.000 Gap= 0.435 Goal= None Shift= 0.000 RMSDP=7.70D-07 MaxDP=1.20D-05 DE=-7.59D-08 OVMax= 3.27D-05 Cycle 9 Pass 1 IDiag 1: E= -192.808319784344 Delta-E= -0.000000002794 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -192.808319784344 IErMin= 9 ErrMin= 1.67D-06 ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-10 BMatP= 5.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-04-0.698D-04-0.754D-03-0.375D-02 0.261D-01-0.389D-01 Coeff-Com: -0.898D-01 0.133D+00 0.974D+00 Coeff: 0.293D-04-0.698D-04-0.754D-03-0.375D-02 0.261D-01-0.389D-01 Coeff: -0.898D-01 0.133D+00 0.974D+00 Gap= 0.435 Goal= None Shift= 0.000 Gap= 0.435 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=3.09D-06 DE=-2.79D-09 OVMax= 9.57D-06 Cycle 10 Pass 1 IDiag 1: E= -192.808319784587 Delta-E= -0.000000000243 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -192.808319784587 IErMin=10 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-12 BMatP= 4.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-05 0.779D-05 0.790D-04 0.344D-03-0.278D-02 0.575D-02 Coeff-Com: 0.972D-02-0.532D-01-0.113D+00 0.115D+01 Coeff: -0.280D-05 0.779D-05 0.790D-04 0.344D-03-0.278D-02 0.575D-02 Coeff: 0.972D-02-0.532D-01-0.113D+00 0.115D+01 Gap= 0.435 Goal= None Shift= 0.000 Gap= 0.435 Goal= None Shift= 0.000 RMSDP=3.81D-08 MaxDP=4.42D-07 DE=-2.43D-10 OVMax= 9.56D-07 Cycle 11 Pass 1 IDiag 1: E= -192.808319784593 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.08D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -192.808319784593 IErMin=11 ErrMin= 3.08D-08 ErrMax= 3.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-13 BMatP= 9.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.654D-06 0.172D-05 0.164D-04 0.938D-04-0.588D-03 0.535D-03 Coeff-Com: 0.271D-02 0.312D-03-0.152D-01-0.166D+00 0.118D+01 Coeff: -0.654D-06 0.172D-05 0.164D-04 0.938D-04-0.588D-03 0.535D-03 Coeff: 0.271D-02 0.312D-03-0.152D-01-0.166D+00 0.118D+01 Gap= 0.435 Goal= None Shift= 0.000 Gap= 0.435 Goal= None Shift= 0.000 RMSDP=8.15D-09 MaxDP=8.34D-08 DE=-5.17D-12 OVMax= 1.72D-07 SCF Done: E(UHF) = -192.808319785 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0008 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.926618289867D+02 PE=-7.625168617867D+02 EE= 2.201566971393D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Nov 3 16:58:02 2020, MaxMem= 33554432 cpu: 261.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 1.07D-04 Largest core mixing into a valence orbital is 5.58D-05 Largest valence mixing into a core orbital is 1.07D-04 Largest core mixing into a valence orbital is 5.58D-05 Range of M.O.s used for correlation: 6 100 NBasis= 100 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 95 NOA= 13 NOB= 13 NVA= 82 NVB= 82 **** Warning!!: The largest alpha MO coefficient is 0.10316759D+02 **** Warning!!: The largest beta MO coefficient is 0.10316759D+02 Leave Link 801 at Tue Nov 3 16:58:07 2020, MaxMem= 33554432 cpu: 5.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1. Semi-Direct transformation. ModeAB= 4 MOrb= 95 LenV= 33115153 LASXX= 10537990 LTotXX= 10537990 LenRXX= 31331590 LTotAB= 20793600 MaxLAS= 12713280 LenRXY= 0 NonZer= 41869580 LenScr= 64159744 LnRSAI= 25161700 LnScr1= 38207488 LExtra= 0 Total= 158860522 MaxDsk= -1 SrtSym= T ITran= 5 DoSDTr: NPSUse= 8 JobTyp=1 Pass 1: I= 1 to 95. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Begin second half transformation for I= 20. Begin second half transformation for I= 30. Begin second half transformation for I= 40. Begin second half transformation for I= 50. Begin second half transformation for I= 60. Begin second half transformation for I= 70. Begin second half transformation for I= 80. Begin second half transformation for I= 90. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 95 LenV= 33115153 LASXX= 10537990 LTotXX= 10537990 LenRXX= 10537990 LTotAB= 0 MaxLAS= 12713280 LenRXY= 0 NonZer= 21075980 LenScr= 32112640 LnRSAI= 25161700 LnScr1= 38207488 LExtra= 0 Total= 106019818 MaxDsk= -1 SrtSym= T ITran= 5 DoSDTr: NPSUse= 8 JobTyp=2 Pass 1: I= 1 to 95. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Begin second half transformation for I= 20. Begin second half transformation for I= 30. Begin second half transformation for I= 40. Begin second half transformation for I= 50. Begin second half transformation for I= 60. Begin second half transformation for I= 70. Begin second half transformation for I= 80. Begin second half transformation for I= 90. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3164513310D-01 E2= -0.8313756234D-01 alpha-beta T2 = 0.1834691713D+00 E2= -0.4970996720D+00 beta-beta T2 = 0.3164513310D-01 E2= -0.8313756234D-01 ANorm= 0.1116583825D+01 E2 = -0.6633747967D+00 EUMP2 = -0.19347169458131D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.19280831978D+03 E(PMP2)= -0.19347169458D+03 Leave Link 804 at Tue Nov 3 17:53:43 2020, MaxMem= 33554432 cpu: 3335.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.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=F. Using DO4UQ or CC4UQ for 2nd and later iterations. MP4(SDTQ) ========= E(PMP3)= -0.19350935855D+03 MP4(D)= -0.17393762D-01 MP4(S)= -0.48973037D-02 MP4(R+Q)= 0.16845891D-01 Time for triples= 507.62 seconds. MP4(T)= -0.28001220D-01 E3= -0.37663972D-01 EUMP3= -0.19350935855D+03 E4(DQ)= -0.54787072D-03 UMP4(DQ)= -0.19350990642D+03 E4(SDQ)= -0.54451744D-02 UMP4(SDQ)= -0.19351480373D+03 E4(SDTQ)= -0.33446394D-01 UMP4(SDTQ)= -0.19354280495D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: E(VAR1)= -0.19337060850D+03 E(CISD,4)= -0.19336795563D+03 Largest amplitude= 6.37D-02 S**2, projected HF & approx projected MPn energies after annihilation of unwanted spin states (see manual for definitions): spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 annihilated s+1 0.00000 0.00000 -192.808320 -193.471695 -193.509359 -193.542805 s+1,s+2 0.00000 0.00000 -192.808320 -193.471695 -193.509359 -193.542805 s+1 to s+3 0.00000 0.00000 -192.808320 -193.471695 -193.509359 -193.542805 s+1 to s+4 0.00000 0.00000 -192.808320 -193.471695 -193.509359 -193.542805 s+1 to s+5 0.00000 0.00000 -192.808320 s+1 to s+6 0.00000 0.00000 -192.808320 Leave Link 916 at Tue Nov 3 18:05:37 2020, MaxMem= 33554432 cpu: 713.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe) UMP5: MDV= 33554432. Frozen-core window: NFC= 5 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 MP5 === Saving the triples amplitudes on disk, using 602925336 words of disk space. Time for triples= 2651.88 seconds. Disk space used for TT scratch files : 1211355496 words E5TTaaa = -0.16757479D-04 E5TTaab = -0.12403221D-02 E5TTabb = -0.12403221D-02 E5TTbbb = -0.16757479D-04 E5TT = -0.25141591D-02 E5TQ2 = 0.59432847D-02 EQQ2 = -0.37597052D-02 EMP5QQ(I) = 0.18656185352D-02 Time for triples= 1895.68 seconds. EMP5DT = -0.46049128912D-04 EMP5(ST+TQ(I)) = 0.18447856595D-02 EMP5DQ = 0.35190500328D-02 EMP5DD = -0.51027804266D-02 EMP5SS = -0.11014187002D-02 EMP5SD = 0.40317284305D-03 DEMP5 = 0.10517992985D-02 MP5 = -0.19354175315D+03 Pade Approximates from MP energies [1,0] = -0.19351162569D+03 [1,1] = -0.19380804278D+03 [2,1] = -0.19354358830D+03 Leave Link 915 at Wed Nov 4 03:22:48 2020, MaxMem= 33554432 cpu: 33428.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) Virtual (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) Beta Orbitals: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) Virtual (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.23255 -11.22949 -11.22885 -11.22708 -11.22700 Alpha occ. eigenvalues -- -1.14913 -0.96182 -0.95402 -0.75284 -0.72509 Alpha occ. eigenvalues -- -0.69271 -0.59113 -0.55703 -0.52340 -0.50476 Alpha occ. eigenvalues -- -0.49943 -0.41031 -0.30418 Alpha virt. eigenvalues -- 0.13061 0.19480 0.22828 0.23352 0.24727 Alpha virt. eigenvalues -- 0.25280 0.25591 0.26213 0.36833 0.38154 Alpha virt. eigenvalues -- 0.45644 0.46583 0.59286 0.61555 0.65915 Alpha virt. eigenvalues -- 0.69220 0.70685 0.73227 0.74758 0.74792 Alpha virt. eigenvalues -- 0.75986 0.79020 0.82039 0.83773 0.85141 Alpha virt. eigenvalues -- 0.88022 0.89201 0.91509 0.94046 0.96458 Alpha virt. eigenvalues -- 0.98876 1.02508 1.07501 1.13582 1.17322 Alpha virt. eigenvalues -- 1.17511 1.23833 1.24780 1.28115 1.31396 Alpha virt. eigenvalues -- 1.33769 1.45988 1.50631 1.52716 1.61924 Alpha virt. eigenvalues -- 1.62122 1.75113 1.75167 1.80086 1.81051 Alpha virt. eigenvalues -- 1.85090 1.88072 1.92402 1.94736 1.95918 Alpha virt. eigenvalues -- 2.00112 2.02861 2.03530 2.04709 2.05004 Alpha virt. eigenvalues -- 2.09862 2.09994 2.13189 2.18319 2.19848 Alpha virt. eigenvalues -- 2.30227 2.30252 2.37640 2.42452 2.46676 Alpha virt. eigenvalues -- 2.50439 2.55543 2.61321 2.76123 2.77277 Alpha virt. eigenvalues -- 2.80350 2.89013 2.91337 2.94123 2.97511 Alpha virt. eigenvalues -- 3.30619 3.62343 Beta occ. eigenvalues -- -11.23255 -11.22949 -11.22885 -11.22708 -11.22700 Beta occ. eigenvalues -- -1.14913 -0.96182 -0.95402 -0.75284 -0.72509 Beta occ. eigenvalues -- -0.69271 -0.59113 -0.55703 -0.52340 -0.50476 Beta occ. eigenvalues -- -0.49943 -0.41031 -0.30418 Beta virt. eigenvalues -- 0.13061 0.19480 0.22828 0.23352 0.24727 Beta virt. eigenvalues -- 0.25280 0.25591 0.26213 0.36833 0.38154 Beta virt. eigenvalues -- 0.45644 0.46583 0.59286 0.61555 0.65915 Beta virt. eigenvalues -- 0.69220 0.70685 0.73227 0.74758 0.74792 Beta virt. eigenvalues -- 0.75986 0.79020 0.82039 0.83773 0.85141 Beta virt. eigenvalues -- 0.88022 0.89201 0.91509 0.94046 0.96458 Beta virt. eigenvalues -- 0.98876 1.02508 1.07501 1.13582 1.17322 Beta virt. eigenvalues -- 1.17511 1.23833 1.24780 1.28115 1.31396 Beta virt. eigenvalues -- 1.33769 1.45988 1.50631 1.52716 1.61924 Beta virt. eigenvalues -- 1.62122 1.75113 1.75167 1.80086 1.81051 Beta virt. eigenvalues -- 1.85090 1.88072 1.92402 1.94736 1.95918 Beta virt. eigenvalues -- 2.00112 2.02861 2.03530 2.04709 2.05004 Beta virt. eigenvalues -- 2.09862 2.09994 2.13189 2.18319 2.19848 Beta virt. eigenvalues -- 2.30227 2.30252 2.37640 2.42452 2.46676 Beta virt. eigenvalues -- 2.50439 2.55543 2.61321 2.76123 2.77277 Beta virt. eigenvalues -- 2.80350 2.89013 2.91337 2.94123 2.97511 Beta virt. eigenvalues -- 3.30619 3.62343 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -11.23255 -11.22949 -11.22885 -11.22708 -11.22700 1 1 C 1S 0.99264 -0.04902 0.00000 -0.08364 0.00000 2 2S 0.01919 -0.00104 0.00000 -0.00170 0.00000 3 3S -0.01212 0.00156 0.00000 0.00453 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00002 0.00000 0.00007 6 4PZ 0.00014 -0.00001 0.00000 0.00005 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00038 0.00000 0.00033 9 5PZ 0.00164 -0.00073 0.00000 -0.00199 0.00000 10 6D 0 0.00011 0.00002 0.00000 -0.00031 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00007 0.00000 0.00030 13 6D+2 0.00038 0.00009 0.00000 0.00023 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.06718 0.23497 0.33741 0.66149 0.61922 16 2S 0.00114 0.00396 0.00599 0.01229 0.01140 17 3S 0.00222 -0.00057 -0.00167 -0.00798 -0.00649 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.00009 0.00004 0.00007 0.00006 0.00003 20 4PZ 0.00012 0.00005 0.00004 0.00003 0.00015 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY -0.00121 0.00000 0.00006 0.00207 0.00131 23 5PZ 0.00107 -0.00094 -0.00034 0.00065 0.00114 24 6D 0 0.00009 0.00005 0.00003 -0.00001 0.00001 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00023 -0.00002 0.00001 0.00039 0.00040 27 6D+2 0.00016 0.00006 0.00010 -0.00057 -0.00058 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.06718 0.23497 -0.33741 0.66149 -0.61922 30 2S 0.00114 0.00396 -0.00599 0.01229 -0.01140 31 3S 0.00222 -0.00057 0.00167 -0.00798 0.00649 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00009 -0.00004 0.00007 -0.00006 0.00003 34 4PZ 0.00012 0.00005 -0.00004 0.00003 -0.00015 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00121 0.00000 0.00006 -0.00207 0.00131 37 5PZ 0.00107 -0.00094 0.00034 0.00065 -0.00114 38 6D 0 0.00009 0.00005 -0.00003 -0.00001 -0.00001 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.00023 0.00002 0.00001 -0.00039 0.00040 41 6D+2 0.00016 0.00006 -0.00010 -0.00057 0.00058 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.01273 0.66380 0.61912 -0.23747 -0.33771 44 2S -0.00005 0.01192 0.01127 -0.00463 -0.00649 45 3S 0.00044 -0.00426 -0.00568 0.00383 0.00567 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.00002 -0.00004 -0.00004 0.00006 0.00004 48 4PZ -0.00010 -0.00015 -0.00014 0.00006 0.00001 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY 0.00017 -0.00017 0.00139 -0.00007 -0.00041 51 5PZ 0.00027 -0.00047 -0.00023 0.00157 0.00178 52 6D 0 0.00005 0.00035 0.00029 -0.00036 -0.00040 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.00005 -0.00014 -0.00034 0.00017 0.00053 55 6D+2 -0.00006 0.00005 -0.00041 0.00010 0.00045 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 C 1S 0.01273 0.66380 -0.61912 -0.23747 0.33771 58 2S -0.00005 0.01192 -0.01127 -0.00463 0.00649 59 3S 0.00044 -0.00426 0.00568 0.00383 -0.00567 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00002 0.00004 -0.00004 -0.00006 0.00004 62 4PZ -0.00010 -0.00015 0.00014 0.00006 -0.00001 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY -0.00017 0.00017 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3PZ -0.00014 0.00001 0.00000 0.00014 0.00008 86 9 H 1S -0.00010 -0.00001 0.00006 -0.00058 0.00062 87 2S 0.00018 0.00045 -0.00043 0.00024 -0.00033 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.00006 -0.00001 0.00008 -0.00048 0.00051 90 3PZ -0.00014 0.00001 0.00000 0.00014 -0.00008 91 10 H 1S -0.00007 -0.00038 -0.00048 0.00033 0.00054 92 2S 0.00015 0.00085 0.00051 0.00012 0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00025 0.00024 -0.00021 -0.00025 95 3PZ -0.00001 -0.00021 -0.00040 0.00017 0.00038 96 11 H 1S -0.00007 -0.00038 0.00048 0.00033 -0.00054 97 2S 0.00015 0.00085 -0.00051 0.00012 -0.00001 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00025 0.00024 0.00021 -0.00025 100 3PZ -0.00001 -0.00021 0.00040 0.00017 -0.00038 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -1.14913 -0.96182 -0.95402 -0.75284 -0.72509 1 1 C 1S -0.09174 0.00000 -0.14164 0.07406 0.00000 2 2S 0.18461 0.00000 0.28841 -0.15390 0.00000 3 3S 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-0.00033 0.00000 0.00000 0.00001 99 3PY -0.00006 0.00000 -0.00004 -0.00008 0.00000 100 3PZ -0.00014 0.00000 0.00009 -0.00002 0.00000 71 72 73 74 75 71 6 H 1S 0.37677 72 2S 0.09170 0.05677 73 3PX 0.00000 0.00000 0.00180 74 3PY 0.00000 0.00000 0.00000 0.00025 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00104 76 7 H 1S -0.00160 -0.00810 0.00075 0.00000 0.00000 77 2S -0.00810 -0.00975 0.00020 0.00000 0.00000 78 3PX 0.00075 0.00020 0.00016 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 8 H 1S -0.00002 -0.00018 0.00000 0.00000 0.00000 82 2S 0.00004 0.00002 0.00001 -0.00006 -0.00001 83 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 84 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 85 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 86 9 H 1S -0.00002 -0.00018 0.00000 0.00000 0.00000 87 2S 0.00004 0.00002 0.00001 -0.00006 -0.00001 88 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 89 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 90 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 91 10 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 92 2S -0.00002 -0.00016 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 11 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 97 2S -0.00002 -0.00016 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 7 H 1S 0.37677 77 2S 0.09170 0.05677 78 3PX 0.00000 0.00000 0.00180 79 3PY 0.00000 0.00000 0.00000 0.00025 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00104 81 8 H 1S -0.00002 -0.00018 0.00000 0.00000 0.00000 82 2S 0.00004 0.00002 0.00001 -0.00006 -0.00001 83 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 84 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 85 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 86 9 H 1S -0.00002 -0.00018 0.00000 0.00000 0.00000 87 2S 0.00004 0.00002 0.00001 -0.00006 -0.00001 88 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 89 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 90 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 91 10 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 92 2S -0.00002 -0.00016 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 11 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 97 2S -0.00002 -0.00016 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 8 H 1S 0.38021 82 2S 0.08941 0.04810 83 3PX 0.00000 0.00000 0.00043 84 3PY 0.00000 0.00000 0.00000 0.00248 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00051 86 9 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 87 2S -0.00001 -0.00008 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 10 H 1S -0.00006 -0.00127 0.00000 0.00000 -0.00001 92 2S -0.00108 -0.00229 0.00000 -0.00001 -0.00010 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 95 3PZ -0.00001 -0.00010 0.00000 0.00000 0.00000 96 11 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 97 2S -0.00001 -0.00013 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 9 H 1S 0.38021 87 2S 0.08941 0.04810 88 3PX 0.00000 0.00000 0.00043 89 3PY 0.00000 0.00000 0.00000 0.00248 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00051 91 10 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 92 2S -0.00001 -0.00013 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 11 H 1S -0.00006 -0.00127 0.00000 0.00000 -0.00001 97 2S -0.00108 -0.00229 0.00000 -0.00001 -0.00010 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 100 3PZ -0.00001 -0.00010 0.00000 0.00000 0.00000 91 92 93 94 95 91 10 H 1S 0.38223 92 2S 0.09301 0.05241 93 3PX 0.00000 0.00000 0.00043 94 3PY 0.00000 0.00000 0.00000 0.00107 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00188 96 11 H 1S -0.00003 -0.00073 0.00000 0.00000 0.00000 97 2S -0.00073 -0.00141 0.00000 -0.00009 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00009 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 11 H 1S 0.38223 97 2S 0.09301 0.05241 98 3PX 0.00000 0.00000 0.00043 99 3PY 0.00000 0.00000 0.00000 0.00107 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00188 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99869 0.99934 0.99934 0.00000 2 2S 0.66170 0.33085 0.33085 0.00000 3 3S 0.32664 0.16332 0.16332 0.00000 4 4PX 0.67665 0.33832 0.33832 0.00000 5 4PY 0.67496 0.33748 0.33748 0.00000 6 4PZ 0.70253 0.35126 0.35126 0.00000 7 5PX 0.30459 0.15229 0.15229 0.00000 8 5PY 0.24716 0.12358 0.12358 0.00000 9 5PZ 0.27655 0.13828 0.13828 0.00000 10 6D 0 0.00807 0.00404 0.00404 0.00000 11 6D+1 0.01896 0.00948 0.00948 0.00000 12 6D-1 0.02427 0.01213 0.01213 0.00000 13 6D+2 0.01947 0.00973 0.00973 0.00000 14 6D-2 0.01243 0.00622 0.00622 0.00000 15 2 C 1S 1.99868 0.99934 0.99934 0.00000 16 2S 0.66351 0.33175 0.33175 0.00000 17 3S 0.51015 0.25508 0.25508 0.00000 18 4PX 0.53340 0.26670 0.26670 0.00000 19 4PY 0.70906 0.35453 0.35453 0.00000 20 4PZ 0.74310 0.37155 0.37155 0.00000 21 5PX 0.45780 0.22890 0.22890 0.00000 22 5PY 0.21801 0.10900 0.10900 0.00000 23 5PZ 0.19135 0.09567 0.09567 0.00000 24 6D 0 0.01881 0.00940 0.00940 0.00000 25 6D+1 0.01719 0.00860 0.00860 0.00000 26 6D-1 0.02823 0.01411 0.01411 0.00000 27 6D+2 0.01042 0.00521 0.00521 0.00000 28 6D-2 0.00470 0.00235 0.00235 0.00000 29 3 C 1S 1.99868 0.99934 0.99934 0.00000 30 2S 0.66351 0.33175 0.33175 0.00000 31 3S 0.51015 0.25508 0.25508 0.00000 32 4PX 0.53340 0.26670 0.26670 0.00000 33 4PY 0.70906 0.35453 0.35453 0.00000 34 4PZ 0.74310 0.37155 0.37155 0.00000 35 5PX 0.45780 0.22890 0.22890 0.00000 36 5PY 0.21801 0.10900 0.10900 0.00000 37 5PZ 0.19135 0.09567 0.09567 0.00000 38 6D 0 0.01881 0.00940 0.00940 0.00000 39 6D+1 0.01719 0.00860 0.00860 0.00000 40 6D-1 0.02823 0.01411 0.01411 0.00000 41 6D+2 0.01042 0.00521 0.00521 0.00000 42 6D-2 0.00470 0.00235 0.00235 0.00000 43 4 C 1S 1.99866 0.99933 0.99933 0.00000 44 2S 0.66662 0.33331 0.33331 0.00000 45 3S 0.46850 0.23425 0.23425 0.00000 46 4PX 0.53428 0.26714 0.26714 0.00000 47 4PY 0.71150 0.35575 0.35575 0.00000 48 4PZ 0.74920 0.37460 0.37460 0.00000 49 5PX 0.44597 0.22298 0.22298 0.00000 50 5PY 0.19595 0.09797 0.09797 0.00000 51 5PZ 0.16439 0.08220 0.08220 0.00000 52 6D 0 0.02077 0.01039 0.01039 0.00000 53 6D+1 0.01238 0.00619 0.00619 0.00000 54 6D-1 0.02672 0.01336 0.01336 0.00000 55 6D+2 0.01130 0.00565 0.00565 0.00000 56 6D-2 0.01012 0.00506 0.00506 0.00000 57 5 C 1S 1.99866 0.99933 0.99933 0.00000 58 2S 0.66662 0.33331 0.33331 0.00000 59 3S 0.46850 0.23425 0.23425 0.00000 60 4PX 0.53428 0.26714 0.26714 0.00000 61 4PY 0.71150 0.35575 0.35575 0.00000 62 4PZ 0.74920 0.37460 0.37460 0.00000 63 5PX 0.44597 0.22298 0.22298 0.00000 64 5PY 0.19595 0.09797 0.09797 0.00000 65 5PZ 0.16439 0.08220 0.08220 0.00000 66 6D 0 0.02077 0.01039 0.01039 0.00000 67 6D+1 0.01238 0.00619 0.00619 0.00000 68 6D-1 0.02672 0.01336 0.01336 0.00000 69 6D+2 0.01130 0.00565 0.00565 0.00000 70 6D-2 0.01012 0.00506 0.00506 0.00000 71 6 H 1S 0.74681 0.37340 0.37340 0.00000 72 2S 0.16243 0.08122 0.08122 0.00000 73 3PX 0.01610 0.00805 0.00805 0.00000 74 3PY 0.00428 0.00214 0.00214 0.00000 75 3PZ 0.01057 0.00529 0.00529 0.00000 76 7 H 1S 0.74681 0.37340 0.37340 0.00000 77 2S 0.16243 0.08122 0.08122 0.00000 78 3PX 0.01610 0.00805 0.00805 0.00000 79 3PY 0.00428 0.00214 0.00214 0.00000 80 3PZ 0.01057 0.00529 0.00529 0.00000 81 8 H 1S 0.75738 0.37869 0.37869 0.00000 82 2S 0.18993 0.09496 0.09496 0.00000 83 3PX 0.00610 0.00305 0.00305 0.00000 84 3PY 0.02077 0.01038 0.01038 0.00000 85 3PZ 0.00574 0.00287 0.00287 0.00000 86 9 H 1S 0.75738 0.37869 0.37869 0.00000 87 2S 0.18993 0.09496 0.09496 0.00000 88 3PX 0.00610 0.00305 0.00305 0.00000 89 3PY 0.02077 0.01038 0.01038 0.00000 90 3PZ 0.00574 0.00287 0.00287 0.00000 91 10 H 1S 0.75984 0.37992 0.37992 0.00000 92 2S 0.19060 0.09530 0.09530 0.00000 93 3PX 0.00591 0.00295 0.00295 0.00000 94 3PY 0.01010 0.00505 0.00505 0.00000 95 3PZ 0.01636 0.00818 0.00818 0.00000 96 11 H 1S 0.75984 0.37992 0.37992 0.00000 97 2S 0.19060 0.09530 0.09530 0.00000 98 3PX 0.00591 0.00295 0.00295 0.00000 99 3PY 0.01010 0.00505 0.00505 0.00000 100 3PZ 0.01636 0.00818 0.00818 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.570532 0.421717 0.421717 -0.093794 -0.093794 0.387793 2 C 0.421717 4.874165 -0.116653 0.641098 -0.072150 -0.021159 3 C 0.421717 -0.116653 4.874165 -0.072150 0.641098 -0.021159 4 C -0.093794 0.641098 -0.072150 4.752117 0.419378 0.000562 5 C -0.093794 -0.072150 0.641098 0.419378 4.752117 0.000562 6 H 0.387793 -0.021159 -0.021159 0.000562 0.000562 0.620028 7 H 0.387793 -0.021159 -0.021159 0.000562 0.000562 -0.025501 8 H -0.030885 0.423384 0.003737 -0.026048 0.004932 -0.000271 9 H -0.030885 0.003737 0.423384 0.004932 -0.026048 -0.000271 10 H 0.006239 -0.033693 0.005116 0.428226 -0.038528 -0.000197 11 H 0.006239 0.005116 -0.033693 -0.038528 0.428226 -0.000197 7 8 9 10 11 1 C 0.387793 -0.030885 -0.030885 0.006239 0.006239 2 C -0.021159 0.423384 0.003737 -0.033693 0.005116 3 C -0.021159 0.003737 0.423384 0.005116 -0.033693 4 C 0.000562 -0.026048 0.004932 0.428226 -0.038528 5 C 0.000562 0.004932 -0.026048 -0.038528 0.428226 6 H -0.025501 -0.000271 -0.000271 -0.000197 -0.000197 7 H 0.620028 -0.000271 -0.000271 -0.000197 -0.000197 8 H -0.000271 0.610543 -0.000101 -0.004954 -0.000153 9 H -0.000271 -0.000101 0.610543 -0.000153 -0.004954 10 H -0.000197 -0.004954 -0.000153 0.624044 -0.003099 11 H -0.000197 -0.000153 -0.004954 -0.003099 0.624044 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C 0.047326 0.000000 2 C -0.104402 0.000000 3 C -0.104402 0.000000 4 C -0.016354 0.000000 5 C -0.016354 0.000000 6 H 0.059811 0.000000 7 H 0.059811 0.000000 8 H 0.020086 0.000000 9 H 0.020086 0.000000 10 H 0.017196 0.000000 11 H 0.017196 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.166947 0.000000 2 C -0.084316 0.000000 3 C -0.084316 0.000000 4 C 0.000842 0.000000 5 C 0.000842 0.000000 Electronic spatial extent (au): = 331.7726 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3623 Tot= 0.3623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3311 YY= -28.7870 ZZ= -27.2737 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5338 YY= 1.0102 ZZ= 2.5236 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.8333 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6719 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.6081 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44.1477 YYYY= -192.5354 ZZZZ= -196.9948 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.8082 XXZZ= -41.1023 YYZZ= -63.9523 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.568900158762D+02 E-N=-7.625168614279D+02 KE= 1.926618289867D+02 Symmetry A1 KE= 1.117509915607D+02 Symmetry A2 KE= 2.163114417775D+00 Symmetry B1 KE= 3.737867922802D+00 Symmetry B2 KE= 7.500985508543D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -11.232546 16.025252 2 (A1)--O -11.229489 16.019221 3 (B2)--O -11.228854 16.022789 4 (A1)--O -11.227079 16.032191 5 (B2)--O -11.226998 16.033785 6 (A1)--O -1.149131 1.429329 7 (B2)--O -0.961821 1.587839 8 (A1)--O -0.954019 1.437949 9 (A1)--O -0.752841 1.322696 10 (B2)--O -0.725093 1.282139 11 (A1)--O -0.692708 0.947412 12 (B1)--O -0.591135 0.888717 13 (B2)--O -0.557031 1.280872 14 (A1)--O -0.523402 1.366059 15 (A1)--O -0.504758 1.295385 16 (B2)--O -0.499430 1.297503 17 (B1)--O -0.410309 0.980217 18 (A2)--O -0.304176 1.081557 19 (B1)--V 0.130614 1.077038 20 (A1)--V 0.194799 0.592033 21 (A1)--V 0.228279 0.598948 22 (B2)--V 0.233523 0.568322 23 (A2)--V 0.247270 1.137744 24 (A1)--V 0.252803 0.662047 25 (B2)--V 0.255914 0.655722 26 (B1)--V 0.262134 0.587465 27 (B2)--V 0.368331 1.243768 28 (A1)--V 0.381540 1.088752 29 (A1)--V 0.456440 1.074198 30 (B2)--V 0.465834 1.199582 31 (A1)--V 0.592861 1.394799 32 (B2)--V 0.615546 1.287637 33 (A1)--V 0.659152 1.313894 34 (B1)--V 0.692204 1.818459 35 (B2)--V 0.706848 1.951041 36 (A2)--V 0.732274 1.828773 37 (B2)--V 0.747582 2.171043 38 (A1)--V 0.747921 2.205047 39 (B1)--V 0.759864 1.451786 40 (A1)--V 0.790202 1.795242 41 (B1)--V 0.820392 2.152571 42 (B2)--V 0.837732 1.971812 43 (A2)--V 0.851409 2.292445 44 (A1)--V 0.880224 2.013694 45 (B1)--V 0.892008 2.065831 46 (A1)--V 0.915085 2.354813 47 (A1)--V 0.940458 2.457941 48 (B2)--V 0.964581 2.492823 49 (A1)--V 0.988759 1.949942 50 (B2)--V 1.025078 2.372146 51 (B2)--V 1.075011 2.196114 52 (A2)--V 1.135818 1.695165 53 (B1)--V 1.173224 1.820499 54 (A1)--V 1.175113 2.052170 55 (B2)--V 1.238333 1.866901 56 (B1)--V 1.247802 1.858114 57 (B2)--V 1.281148 2.362634 58 (A2)--V 1.313957 1.920613 59 (A1)--V 1.337686 1.990635 60 (A1)--V 1.459875 2.214024 61 (B2)--V 1.506306 2.122666 62 (A1)--V 1.527162 2.252788 63 (B1)--V 1.619243 2.099911 64 (A2)--V 1.621216 2.100590 65 (A1)--V 1.751134 2.444482 66 (A2)--V 1.751665 2.259670 67 (A1)--V 1.800865 2.505184 68 (B2)--V 1.810512 2.587860 69 (B1)--V 1.850900 2.368169 70 (B1)--V 1.880722 2.455353 71 (A1)--V 1.924019 2.740086 72 (B2)--V 1.947359 2.767696 73 (A1)--V 1.959177 2.634201 74 (B1)--V 2.001115 2.552574 75 (A1)--V 2.028615 3.359923 76 (B2)--V 2.035298 3.082640 77 (A2)--V 2.047095 2.570426 78 (B1)--V 2.050044 2.556252 79 (B2)--V 2.098620 2.756644 80 (A2)--V 2.099943 2.693676 81 (B2)--V 2.131894 3.128210 82 (B2)--V 2.183191 3.145701 83 (A1)--V 2.198476 3.453562 84 (B2)--V 2.302266 3.614114 85 (A1)--V 2.302524 3.137442 86 (B1)--V 2.376398 3.144459 87 (A1)--V 2.424516 3.201639 88 (A2)--V 2.466758 3.039361 89 (B2)--V 2.504386 3.610560 90 (A2)--V 2.555427 3.137465 91 (A1)--V 2.613207 3.886142 92 (A1)--V 2.761233 4.140668 93 (B2)--V 2.772772 3.754500 94 (A1)--V 2.803497 4.303079 95 (A1)--V 2.890127 4.066403 96 (B1)--V 2.913373 4.373929 97 (B2)--V 2.941228 4.716137 98 (B2)--V 2.975112 4.229463 99 (A1)--V 3.306190 4.600818 100 (B2)--V 3.623428 4.971703 Orbital energies and kinetic energies (beta): 1 2 1 (A1)--O -11.232546 16.025252 2 (A1)--O -11.229489 16.019221 3 (B2)--O -11.228854 16.022789 4 (A1)--O -11.227079 16.032191 5 (B2)--O -11.226998 16.033785 6 (A1)--O -1.149131 1.429329 7 (B2)--O -0.961821 1.587839 8 (A1)--O -0.954019 1.437949 9 (A1)--O -0.752841 1.322696 10 (B2)--O -0.725093 1.282139 11 (A1)--O -0.692708 0.947412 12 (B1)--O -0.591135 0.888717 13 (B2)--O -0.557031 1.280872 14 (A1)--O -0.523402 1.366059 15 (A1)--O -0.504758 1.295385 16 (B2)--O -0.499430 1.297503 17 (B1)--O -0.410309 0.980217 18 (A2)--O -0.304176 1.081557 19 (B1)--V 0.130614 1.077038 20 (A1)--V 0.194799 0.592033 21 (A1)--V 0.228279 0.598948 22 (B2)--V 0.233523 0.568322 23 (A2)--V 0.247270 1.137744 24 (A1)--V 0.252803 0.662047 25 (B2)--V 0.255914 0.655722 26 (B1)--V 0.262134 0.587465 27 (B2)--V 0.368331 1.243768 28 (A1)--V 0.381540 1.088752 29 (A1)--V 0.456440 1.074198 30 (B2)--V 0.465834 1.199582 31 (A1)--V 0.592861 1.394799 32 (B2)--V 0.615546 1.287637 33 (A1)--V 0.659152 1.313894 34 (B1)--V 0.692204 1.818459 35 (B2)--V 0.706848 1.951041 36 (A2)--V 0.732274 1.828773 37 (B2)--V 0.747582 2.171043 38 (A1)--V 0.747921 2.205047 39 (B1)--V 0.759864 1.451786 40 (A1)--V 0.790202 1.795242 41 (B1)--V 0.820392 2.152571 42 (B2)--V 0.837732 1.971812 43 (A2)--V 0.851409 2.292445 44 (A1)--V 0.880224 2.013694 45 (B1)--V 0.892008 2.065831 46 (A1)--V 0.915085 2.354813 47 (A1)--V 0.940458 2.457941 48 (B2)--V 0.964581 2.492823 49 (A1)--V 0.988759 1.949942 50 (B2)--V 1.025078 2.372146 51 (B2)--V 1.075011 2.196114 52 (A2)--V 1.135818 1.695165 53 (B1)--V 1.173224 1.820499 54 (A1)--V 1.175113 2.052170 55 (B2)--V 1.238333 1.866901 56 (B1)--V 1.247802 1.858114 57 (B2)--V 1.281148 2.362634 58 (A2)--V 1.313957 1.920613 59 (A1)--V 1.337686 1.990635 60 (A1)--V 1.459875 2.214024 61 (B2)--V 1.506306 2.122666 62 (A1)--V 1.527162 2.252788 63 (B1)--V 1.619243 2.099911 64 (A2)--V 1.621216 2.100590 65 (A1)--V 1.751134 2.444482 66 (A2)--V 1.751665 2.259670 67 (A1)--V 1.800865 2.505184 68 (B2)--V 1.810512 2.587860 69 (B1)--V 1.850900 2.368169 70 (B1)--V 1.880722 2.455353 71 (A1)--V 1.924019 2.740086 72 (B2)--V 1.947359 2.767696 73 (A1)--V 1.959177 2.634201 74 (B1)--V 2.001115 2.552574 75 (A1)--V 2.028615 3.359923 76 (B2)--V 2.035298 3.082640 77 (A2)--V 2.047095 2.570426 78 (B1)--V 2.050044 2.556252 79 (B2)--V 2.098620 2.756644 80 (A2)--V 2.099943 2.693676 81 (B2)--V 2.131894 3.128210 82 (B2)--V 2.183191 3.145701 83 (A1)--V 2.198476 3.453562 84 (B2)--V 2.302266 3.614114 85 (A1)--V 2.302524 3.137442 86 (B1)--V 2.376398 3.144459 87 (A1)--V 2.424516 3.201639 88 (A2)--V 2.466758 3.039361 89 (B2)--V 2.504386 3.610560 90 (A2)--V 2.555427 3.137465 91 (A1)--V 2.613207 3.886142 92 (A1)--V 2.761233 4.140668 93 (B2)--V 2.772772 3.754500 94 (A1)--V 2.803497 4.303079 95 (A1)--V 2.890127 4.066403 96 (B1)--V 2.913373 4.373929 97 (B2)--V 2.941228 4.716137 98 (B2)--V 2.975112 4.229463 99 (A1)--V 3.306190 4.600818 100 (B2)--V 3.623428 4.971703 Total kinetic energy from orbitals= 1.926618289867D+02 Leave Link 601 at Wed Nov 4 03:23:02 2020, MaxMem= 33554432 cpu: 14.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-3\SP\UMP5-FC\CC-pVDZ\C5H6\LOOS\04-Nov-2020\0\\#p M P5/cc-pvdz pop=full unit=au\\cyclopentadiene\\0,1\C,0,0.,0.,-1.2335811 361\C,0,0.,1.1758798703,-0.3009493652\C,0,0.,-1.1758798703,-0.30094936 52\C,0,0.,0.7329869053,0.9724844188\C,0,0.,-0.7329869053,0.9724844188\ H,0,0.8791247637,0.,-1.8860632385\H,0,-0.8791247637,0.,-1.8860632385\H ,0,0.,2.2042898055,-0.6250462538\H,0,0.,-2.2042898055,-0.6250462538\H, 0,0.,1.3468331711,1.8592763093\H,0,0.,-1.3468331711,1.8592763093\\Vers ion=ES64L-G09RevD.01\State=1-A1\HF=-192.8083198\MP2=-193.4716946\MP3=- 193.5093586\MP4D=-193.5267523\MP4DQ=-193.5099064\MP4SDTQ=-193.5428049\ MP5=-193.5417531\PUHF=-192.8083198\PMP2-0=-193.4716946\PMP3-0=-193.509 3586\S2=0.\S2-1=0.\S2A=0.\RMSD=8.148e-09\PG=C02V [C2(C1),SGV(C4H4),SGV '(H2)]\\@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 10 hours 29 minutes 55.1 seconds. File lengths (MBytes): RWF= 46314 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 4 03:23:03 2020.