Entering Gaussian System, Link 0=g09 Input=furan_CCSDT.inp Output=furan_CCSDT.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145072/Gau-5810.inp" -scrdir="/mnt/beegfs/tmpdir/1145072/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 5811. 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 CCSD(T)/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=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=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 Tue Nov 3 17:09:43 2020, MaxMem= 0 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) ----- furan ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 2.06366 -0.60051 C 0. -2.06366 -0.60051 C 0. 1.35349 1.86336 C 0. -1.35349 1.86336 O 0. 0. -2.13945 H 0. 3.86337 -1.53766 H 0. -3.86337 -1.53766 H 0. 2.59169 3.47168 H 0. -2.59169 3.47168 NAtoms= 9 NQM= 9 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 IAtWgt= 12 12 12 12 16 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 1 1 1 1 AtZEff= 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 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Nov 3 17:09:44 2020, MaxMem= 33554432 cpu: 0.5 (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 1.092041 -0.317778 2 6 0 0.000000 -1.092041 -0.317778 3 6 0 0.000000 0.716234 0.986050 4 6 0 0.000000 -0.716234 0.986050 5 8 0 0.000000 0.000000 -1.132150 6 1 0 0.000000 2.044409 -0.813693 7 1 0 0.000000 -2.044409 -0.813693 8 1 0 0.000000 1.371462 1.837134 9 1 0 0.000000 -1.371462 1.837134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.184082 0.000000 3 C 1.356907 2.229310 0.000000 4 C 2.229310 1.356907 1.432468 0.000000 5 O 1.362261 1.362261 2.236015 2.236015 0.000000 6 H 1.073749 3.175413 2.236766 3.295485 2.069063 7 H 3.175413 1.073749 3.295485 2.236766 2.069063 8 H 2.172952 3.272994 1.074090 2.254511 3.270712 9 H 3.272994 2.172952 2.254511 1.074090 3.270712 6 7 8 9 6 H 0.000000 7 H 4.088818 0.000000 8 H 2.734912 4.323778 0.000000 9 H 4.323778 2.734912 2.742924 0.000000 Stoichiometry C4H4O Framework group C2V[C2(O),SGV(C4H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.092041 0.345804 2 6 0 0.000000 -1.092041 0.345804 3 6 0 0.000000 0.716234 -0.958023 4 6 0 0.000000 -0.716234 -0.958023 5 8 0 0.000000 0.000000 1.160176 6 1 0 0.000000 2.044409 0.841719 7 1 0 0.000000 -2.044409 0.841719 8 1 0 0.000000 1.371462 -1.809108 9 1 0 0.000000 -1.371462 -1.809108 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5087312 9.2904242 4.6991551 Leave Link 202 at Tue Nov 3 17:09:44 2020, MaxMem= 33554432 cpu: 0.6 (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 130 were deleted. There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 35 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 90 basis functions, 193 primitive gaussians, 95 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 161.1082297788 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= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Tue Nov 3 17:09:45 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= 90 RedAO= T EigKep= 8.29D-04 NBF= 35 11 13 31 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 35 11 13 31 Leave Link 302 at Tue Nov 3 17:09:58 2020, MaxMem= 33554432 cpu: 12.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 3 17:10:00 2020, MaxMem= 33554432 cpu: 1.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+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= -228.886811183064 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Tue Nov 3 17:10:11 2020, MaxMem= 33554432 cpu: 11.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in symmetry-blocked form, NReq=10650471. IVT= 47333 IEndB= 47333 NGot= 33554432 MDV= 31290612 LenX= 31290612 LenY= 31281146 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -228.457248731636 DIIS: error= 4.64D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -228.457248731636 IErMin= 1 ErrMin= 4.64D-02 ErrMax= 4.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-01 BMatP= 2.13D-01 IDIUse=3 WtCom= 5.36D-01 WtEn= 4.64D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.464 Goal= None Shift= 0.000 GapD= 0.464 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=6.41D-03 MaxDP=1.09D-01 OVMax= 1.55D-01 Cycle 2 Pass 1 IDiag 1: E= -228.607746152382 Delta-E= -0.150497420746 Rises=F Damp=F DIIS: error= 1.87D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -228.607746152382 IErMin= 2 ErrMin= 1.87D-02 ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-02 BMatP= 2.13D-01 IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01 Coeff-Com: 0.237D+00 0.763D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.193D+00 0.807D+00 Gap= 0.484 Goal= None Shift= 0.000 RMSDP=2.25D-03 MaxDP=3.31D-02 DE=-1.50D-01 OVMax= 6.18D-02 Cycle 3 Pass 1 IDiag 1: E= -228.638853452652 Delta-E= -0.031107300270 Rises=F Damp=F DIIS: error= 8.35D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -228.638853452652 IErMin= 3 ErrMin= 8.35D-03 ErrMax= 8.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-03 BMatP= 3.68D-02 IDIUse=3 WtCom= 9.17D-01 WtEn= 8.35D-02 Coeff-Com: -0.866D-02 0.230D+00 0.779D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.793D-02 0.211D+00 0.797D+00 Gap= 0.477 Goal= None Shift= 0.000 RMSDP=6.64D-04 MaxDP=1.46D-02 DE=-3.11D-02 OVMax= 3.02D-02 Cycle 4 Pass 1 IDiag 1: E= -228.642916706262 Delta-E= -0.004063253610 Rises=F Damp=F DIIS: error= 1.95D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -228.642916706262 IErMin= 4 ErrMin= 1.95D-03 ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-04 BMatP= 4.35D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.95D-02 Coeff-Com: -0.137D-01 0.292D-01 0.276D+00 0.708D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.134D-01 0.287D-01 0.271D+00 0.714D+00 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=1.81D-04 MaxDP=3.57D-03 DE=-4.06D-03 OVMax= 5.22D-03 Cycle 5 Pass 1 IDiag 1: E= -228.643256661241 Delta-E= -0.000339954979 Rises=F Damp=F DIIS: error= 7.29D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -228.643256661241 IErMin= 5 ErrMin= 7.29D-04 ErrMax= 7.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 3.81D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.29D-03 Coeff-Com: 0.910D-03-0.194D-01-0.614D-01-0.621D-01 0.114D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.904D-03-0.193D-01-0.609D-01-0.617D-01 0.114D+01 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=8.62D-05 MaxDP=1.79D-03 DE=-3.40D-04 OVMax= 3.99D-03 Cycle 6 Pass 1 IDiag 1: E= -228.643301495091 Delta-E= -0.000044833850 Rises=F Damp=F DIIS: error= 2.40D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -228.643301495091 IErMin= 6 ErrMin= 2.40D-04 ErrMax= 2.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-06 BMatP= 1.27D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03 Coeff-Com: 0.102D-02-0.113D-02-0.138D-01-0.859D-01-0.144D+00 0.124D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.102D-02-0.113D-02-0.138D-01-0.857D-01-0.143D+00 0.124D+01 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=4.18D-05 MaxDP=7.66D-04 DE=-4.48D-05 OVMax= 2.22D-03 Cycle 7 Pass 1 IDiag 1: E= -228.643311163701 Delta-E= -0.000009668610 Rises=F Damp=F DIIS: error= 8.30D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -228.643311163701 IErMin= 7 ErrMin= 8.30D-05 ErrMax= 8.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-07 BMatP= 2.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-04 0.284D-02 0.926D-02-0.533D-02-0.172D+00 0.149D+00 Coeff-Com: 0.102D+01 Coeff: 0.257D-04 0.284D-02 0.926D-02-0.533D-02-0.172D+00 0.149D+00 Coeff: 0.102D+01 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=3.93D-04 DE=-9.67D-06 OVMax= 6.71D-04 Cycle 8 Pass 1 IDiag 1: E= -228.643312424225 Delta-E= -0.000001260524 Rises=F Damp=F DIIS: error= 3.10D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -228.643312424225 IErMin= 8 ErrMin= 3.10D-05 ErrMax= 3.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-08 BMatP= 3.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-03 0.492D-03 0.340D-02 0.151D-01 0.165D-01-0.235D+00 Coeff-Com: 0.539D-01 0.115D+01 Coeff: -0.198D-03 0.492D-03 0.340D-02 0.151D-01 0.165D-01-0.235D+00 Coeff: 0.539D-01 0.115D+01 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=6.31D-06 MaxDP=1.53D-04 DE=-1.26D-06 OVMax= 3.28D-04 Cycle 9 Pass 1 IDiag 1: E= -228.643312570700 Delta-E= -0.000000146476 Rises=F Damp=F DIIS: error= 3.54D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -228.643312570700 IErMin= 9 ErrMin= 3.54D-06 ErrMax= 3.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-10 BMatP= 4.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-04-0.177D-03-0.107D-02-0.353D-02 0.271D-03 0.541D-01 Coeff-Com: -0.214D-01-0.328D+00 0.130D+01 Coeff: 0.461D-04-0.177D-03-0.107D-02-0.353D-02 0.271D-03 0.541D-01 Coeff: -0.214D-01-0.328D+00 0.130D+01 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=6.39D-07 MaxDP=7.13D-06 DE=-1.46D-07 OVMax= 1.97D-05 Cycle 10 Pass 1 IDiag 1: E= -228.643312572342 Delta-E= -0.000000001642 Rises=F Damp=F DIIS: error= 6.50D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -228.643312572342 IErMin=10 ErrMin= 6.50D-07 ErrMax= 6.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-11 BMatP= 6.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-05 0.265D-04 0.132D-03 0.471D-03-0.736D-03-0.610D-02 Coeff-Com: 0.727D-02 0.349D-01-0.309D+00 0.127D+01 Coeff: -0.494D-05 0.265D-04 0.132D-03 0.471D-03-0.736D-03-0.610D-02 Coeff: 0.727D-02 0.349D-01-0.309D+00 0.127D+01 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=1.64D-06 DE=-1.64D-09 OVMax= 3.87D-06 Cycle 11 Pass 1 IDiag 1: E= -228.643312572431 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -228.643312572431 IErMin=11 ErrMin= 2.10D-07 ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-12 BMatP= 3.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-05 0.554D-05 0.290D-04 0.128D-03 0.201D-03-0.214D-02 Coeff-Com: 0.648D-03 0.101D-01 0.319D-02-0.356D+00 0.134D+01 Coeff: -0.157D-05 0.554D-05 0.290D-04 0.128D-03 0.201D-03-0.214D-02 Coeff: 0.648D-03 0.101D-01 0.319D-02-0.356D+00 0.134D+01 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=4.90D-08 MaxDP=5.70D-07 DE=-8.88D-11 OVMax= 1.18D-06 Cycle 12 Pass 1 IDiag 1: E= -228.643312572439 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.78D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -228.643312572439 IErMin=12 ErrMin= 2.78D-08 ErrMax= 2.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-14 BMatP= 2.50D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.763D-06-0.293D-05-0.173D-04-0.626D-04-0.304D-04 0.984D-03 Coeff-Com: -0.357D-03-0.567D-02 0.153D-01 0.497D-01-0.399D+00 0.134D+01 Coeff: 0.763D-06-0.293D-05-0.173D-04-0.626D-04-0.304D-04 0.984D-03 Coeff: -0.357D-03-0.567D-02 0.153D-01 0.497D-01-0.399D+00 0.134D+01 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=9.43D-09 MaxDP=1.24D-07 DE=-8.30D-12 OVMax= 2.34D-07 SCF Done: E(RHF) = -228.643312572 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0008 KE= 2.284656585801D+02 PE=-8.576673316122D+02 EE= 2.394501306809D+02 Leave Link 502 at Tue Nov 3 17:12:00 2020, MaxMem= 33554432 cpu: 108.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+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 1.10D-04 Largest core mixing into a valence orbital is 5.78D-05 Range of M.O.s used for correlation: 6 90 NBasis= 90 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 85 NOA= 13 NOB= 13 NVA= 72 NVB= 72 **** Warning!!: The largest alpha MO coefficient is 0.12405246D+02 Leave Link 801 at Tue Nov 3 17:12:05 2020, MaxMem= 33554432 cpu: 4.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 13 LenV= 33204180 LASXX= 921661 LTotXX= 921661 LenRXX= 1881255 LTotAB= 959594 MaxLAS= 2735980 LenRXY= 0 NonZer= 2802916 LenScr= 4718592 LnRSAI= 2735980 LnScr1= 4587520 LExtra= 0 Total= 13923347 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 8 JobTyp=0 Pass 1: I= 1 to 13. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3282534057D-01 E2= -0.9368434399D-01 alpha-beta T2 = 0.1779933544D+00 E2= -0.5200816881D+00 beta-beta T2 = 0.3282534057D-01 E2= -0.9368434399D-01 ANorm= 0.1115187892D+01 E2 = -0.7074503761D+00 EUMP2 = -0.22935076294854D+03 Leave Link 804 at Tue Nov 3 17:16:26 2020, MaxMem= 33554432 cpu: 260.9 (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 DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=10604664. 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= 4095 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= 182 NAB= 91 NAA= 0 NBB= 0. MP4(R+Q)= 0.17213679D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.2551810D+00 conv= 1.00D-05. RLE energy= -0.7103420297 E3= -0.20369818D-01 EUMP3= -0.22937113277D+03 E4(DQ)= -0.51069115D-03 UMP4(DQ)= -0.22937164346D+03 E4(SDQ)= -0.77360710D-02 UMP4(SDQ)= -0.22937886884D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.71033037 E(Corr)= -229.35364294 NORM(A)= 0.11186442D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 182 NAB= 91 NAA= 0 NBB= 0. Norm of the A-vectors is 4.4925253D-01 conv= 1.00D-05. RLE energy= -0.7334157499 DE(Corr)= -0.73148080 E(CORR)= -229.37479337 Delta=-2.12D-02 NORM(A)= 0.11287618D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 182 NAB= 91 NAA= 0 NBB= 0. Norm of the A-vectors is 1.3557985D-01 conv= 1.00D-05. RLE energy= -0.7346979778 DE(Corr)= -0.73274368 E(CORR)= -229.37605626 Delta=-1.26D-03 NORM(A)= 0.11312003D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 182 NAB= 91 NAA= 0 NBB= 0. Norm of the A-vectors is 5.1288672D-02 conv= 1.00D-05. RLE energy= -0.7348704304 DE(Corr)= -0.73471120 E(CORR)= -229.37802377 Delta=-1.97D-03 NORM(A)= 0.11319039D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 182 NAB= 91 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2465180D-02 conv= 1.00D-05. RLE energy= -0.7349913757 DE(Corr)= -0.73494590 E(CORR)= -229.37825848 Delta=-2.35D-04 NORM(A)= 0.11321604D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 182 NAB= 91 NAA= 0 NBB= 0. Norm of the A-vectors is 5.1734505D-03 conv= 1.00D-05. RLE energy= -0.7349593301 DE(Corr)= -0.73497225 E(CORR)= -229.37828482 Delta=-2.63D-05 NORM(A)= 0.11321864D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 182 NAB= 91 NAA= 0 NBB= 0. Norm of the A-vectors is 2.1692925D-03 conv= 1.00D-05. RLE energy= -0.7349636544 DE(Corr)= -0.73497420 E(CORR)= -229.37828677 Delta=-1.95D-06 NORM(A)= 0.11321973D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 182 NAB= 91 NAA= 0 NBB= 0. Norm of the A-vectors is 9.7277151D-04 conv= 1.00D-05. RLE energy= -0.7349673577 DE(Corr)= -0.73496938 E(CORR)= -229.37828195 Delta= 4.82D-06 NORM(A)= 0.11322032D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 182 NAB= 91 NAA= 0 NBB= 0. Norm of the A-vectors is 4.8054006D-04 conv= 1.00D-05. RLE energy= -0.7349714042 DE(Corr)= -0.73497165 E(CORR)= -229.37828422 Delta=-2.27D-06 NORM(A)= 0.11322045D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 182 NAB= 91 NAA= 0 NBB= 0. Norm of the A-vectors is 1.6103550D-04 conv= 1.00D-05. RLE energy= -0.7349717960 DE(Corr)= -0.73497148 E(CORR)= -229.37828405 Delta= 1.70D-07 NORM(A)= 0.11322057D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 182 NAB= 91 NAA= 0 NBB= 0. Norm of the A-vectors is 6.5208296D-05 conv= 1.00D-05. RLE energy= -0.7349724731 DE(Corr)= -0.73497236 E(CORR)= -229.37828493 Delta=-8.77D-07 NORM(A)= 0.11322063D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 182 NAB= 91 NAA= 0 NBB= 0. Norm of the A-vectors is 2.4030933D-05 conv= 1.00D-05. RLE energy= -0.7349725973 DE(Corr)= -0.73497250 E(CORR)= -229.37828507 Delta=-1.41D-07 NORM(A)= 0.11322066D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 182 NAB= 91 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0855688D-05 conv= 1.00D-05. RLE energy= -0.7349726740 DE(Corr)= -0.73497264 E(CORR)= -229.37828521 Delta=-1.42D-07 NORM(A)= 0.11322068D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 182 NAB= 91 NAA= 0 NBB= 0. Norm of the A-vectors is 4.5368426D-06 conv= 1.00D-05. RLE energy= -0.7349726880 DE(Corr)= -0.73497267 E(CORR)= -229.37828524 Delta=-3.38D-08 NORM(A)= 0.11322068D+01 CI/CC converged in 14 iterations to DelEn=-3.38D-08 Conv= 1.00D-07 ErrA1= 4.54D-06 Conv= 1.00D-05 Largest amplitude= 8.68D-02 IPart= 1 IA= 5 10.88% done. IPart= 1 IA= 9 21.13% done. IPart= 1 IA= 13 30.75% done. IPart= 5 IA= 18 41.90% done. IPart= 5 IA= 22 50.12% done. IPart= 5 IA= 28 61.27% done. IPart= 5 IA= 34 71.01% done. IPart= 5 IA= 41 80.59% done. IPart= 5 IA= 50 90.10% done. Time for triples= 559.90 seconds. T4(CCSD)= -0.30325307D-01 T5(CCSD)= 0.12634877D-02 CCSD(T)= -0.22940734706D+03 Discarding MO integrals. Leave Link 913 at Tue Nov 3 21:07:17 2020, MaxMem= 33554432 cpu: 13849.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (A2) Virtual (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (B2) (A2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.62198 -11.28921 -11.28916 -11.23282 -11.23187 Alpha occ. eigenvalues -- -1.45745 -1.08349 -1.00360 -0.80506 -0.77930 Alpha occ. eigenvalues -- -0.73722 -0.62834 -0.60645 -0.57419 -0.56220 Alpha occ. eigenvalues -- -0.53663 -0.39441 -0.31733 Alpha virt. eigenvalues -- 0.16165 0.20280 0.22600 0.23315 0.23465 Alpha virt. eigenvalues -- 0.24091 0.33798 0.36707 0.44008 0.50354 Alpha virt. eigenvalues -- 0.57966 0.60276 0.67209 0.69493 0.70337 Alpha virt. eigenvalues -- 0.71760 0.75438 0.76229 0.76511 0.79174 Alpha virt. eigenvalues -- 0.84386 0.88442 0.91879 0.95476 0.96341 Alpha virt. eigenvalues -- 1.05922 1.07433 1.13523 1.19049 1.19089 Alpha virt. eigenvalues -- 1.21294 1.25814 1.29216 1.29940 1.31164 Alpha virt. eigenvalues -- 1.36496 1.52835 1.54398 1.56916 1.59698 Alpha virt. eigenvalues -- 1.73772 1.74381 1.74439 1.77296 1.83844 Alpha virt. eigenvalues -- 1.87276 1.95742 1.98636 2.00366 2.04892 Alpha virt. eigenvalues -- 2.07033 2.13577 2.16414 2.18806 2.19149 Alpha virt. eigenvalues -- 2.22717 2.29777 2.37935 2.51070 2.54072 Alpha virt. eigenvalues -- 2.65864 2.67189 2.82680 2.94192 2.98538 Alpha virt. eigenvalues -- 3.00135 3.24217 3.28577 3.48382 3.69593 Alpha virt. eigenvalues -- 3.77000 3.83420 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -20.62198 -11.28921 -11.28916 -11.23282 -11.23187 1 1 C 1S 0.00003 0.70514 0.70508 -0.00925 -0.00927 2 2S 0.00028 0.01273 0.01245 -0.00049 -0.00039 3 3S 0.00253 -0.00663 -0.00224 0.00245 0.00233 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.00023 -0.00053 -0.00069 -0.00003 0.00007 6 4PZ 0.00021 0.00064 0.00070 0.00010 -0.00001 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY -0.00158 0.00138 -0.00156 -0.00088 -0.00091 9 5PZ -0.00027 0.00249 -0.00056 -0.00126 -0.00079 10 6D 0 0.00005 0.00017 0.00011 -0.00007 -0.00001 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00034 0.00035 0.00021 -0.00026 -0.00033 13 6D+2 -0.00009 -0.00044 -0.00067 0.00019 0.00033 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00003 -0.70514 0.70508 -0.00925 0.00927 16 2S 0.00028 -0.01273 0.01245 -0.00049 0.00039 17 3S 0.00253 0.00663 -0.00224 0.00245 -0.00233 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00023 -0.00053 0.00069 0.00003 0.00007 20 4PZ 0.00021 -0.00064 0.00070 0.00010 0.00001 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00158 0.00138 0.00156 0.00088 -0.00091 23 5PZ -0.00027 -0.00249 -0.00056 -0.00126 0.00079 24 6D 0 0.00005 -0.00017 0.00011 -0.00007 0.00001 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.00034 0.00035 -0.00021 0.00026 -0.00033 27 6D+2 -0.00009 0.00044 -0.00067 0.00019 -0.00033 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 0.00895 0.00894 0.70502 0.70518 30 2S -0.00007 -0.00024 0.00008 0.01291 0.01326 31 3S -0.00099 0.00335 -0.00045 -0.00551 -0.00854 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.00005 0.00003 -0.00013 -0.00001 -0.00005 34 4PZ -0.00019 -0.00004 -0.00002 -0.00001 0.00004 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00048 0.00077 0.00051 -0.00009 0.00197 37 5PZ -0.00091 0.00238 -0.00043 -0.00116 -0.00140 38 6D 0 -0.00008 -0.00015 -0.00027 0.00040 0.00044 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.00001 0.00042 0.00023 -0.00021 -0.00076 41 6D+2 -0.00008 0.00017 0.00015 -0.00001 -0.00061 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00000 -0.00895 0.00894 0.70502 -0.70518 44 2S -0.00007 0.00024 0.00008 0.01291 -0.01326 45 3S -0.00099 -0.00335 -0.00045 -0.00551 0.00854 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.00005 0.00003 0.00013 0.00001 -0.00005 48 4PZ -0.00019 0.00004 -0.00002 -0.00001 -0.00004 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -0.00048 0.00077 -0.00051 0.00009 0.00197 51 5PZ -0.00091 -0.00238 -0.00043 -0.00116 0.00140 52 6D 0 -0.00008 0.00015 -0.00027 0.00040 -0.00044 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00001 0.00042 -0.00023 0.00021 -0.00076 55 6D+2 -0.00008 -0.00017 0.00015 -0.00001 0.00061 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 O 1S 0.99718 0.00000 -0.00011 0.00002 0.00000 58 2S 0.01620 0.00000 0.00120 0.00010 0.00000 59 3S -0.00672 0.00000 -0.00308 -0.00068 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00039 0.00000 0.00000 0.00000 62 4PZ -0.00153 0.00000 -0.00025 -0.00005 0.00000 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 -0.00138 0.00000 0.00000 -0.00031 65 5PZ 0.00195 0.00000 0.00191 0.00036 0.00000 66 6D 0 0.00000 0.00000 -0.00019 0.00008 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00026 0.00000 0.00000 -0.00002 69 6D+2 0.00008 0.00000 0.00035 0.00002 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 H 1S -0.00021 -0.00066 -0.00031 0.00021 0.00026 72 2S 0.00033 0.00004 0.00145 0.00045 0.00028 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00023 0.00044 0.00042 -0.00015 -0.00015 75 3PZ -0.00005 -0.00003 0.00010 -0.00003 -0.00007 76 7 H 1S -0.00021 0.00066 -0.00031 0.00021 -0.00026 77 2S 0.00033 -0.00004 0.00145 0.00045 -0.00028 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY -0.00023 0.00044 -0.00042 0.00015 -0.00015 80 3PZ -0.00005 0.00003 0.00010 -0.00003 0.00007 81 8 H 1S -0.00011 0.00026 0.00016 -0.00046 -0.00083 82 2S -0.00034 0.00035 -0.00011 0.00073 0.00027 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY -0.00001 -0.00015 -0.00012 0.00030 0.00036 85 3PZ -0.00001 0.00011 0.00017 -0.00022 -0.00055 86 9 H 1S -0.00011 -0.00026 0.00016 -0.00046 0.00083 87 2S -0.00034 -0.00035 -0.00011 0.00073 -0.00027 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00001 -0.00015 0.00012 -0.00030 0.00036 90 3PZ -0.00001 -0.00011 0.00017 -0.00022 0.00055 6 7 8 9 10 (A1)--O (A1)--O (B2)--O (B2)--O (A1)--O Eigenvalues -- -1.45745 -1.08349 -1.00360 -0.80506 -0.77930 1 1 C 1S -0.06871 -0.05301 -0.13036 -0.02213 -0.09619 2 2S 0.13071 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0.00000 0.00000 79 3PY 0.00000 0.00000 0.00001 0.00006 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 81 8 H 1S 0.00000 0.00000 0.00000 0.00002 0.00000 82 2S 0.00000 0.00000 0.00004 0.00019 0.00000 83 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 9 H 1S 0.00000 0.00000 0.00000 0.00002 0.00000 87 2S 0.00000 0.00000 0.00004 0.00019 0.00000 88 3PX -0.00003 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 61 62 63 64 65 61 4PY 0.51088 62 4PZ 0.00000 0.69070 63 5PX 0.00000 0.00000 0.39116 64 5PY 0.13870 0.00000 0.00000 0.15039 65 5PZ 0.00000 0.24127 0.00000 0.00000 0.33799 66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 H 1S -0.00053 0.00001 0.00000 -0.00446 0.00039 72 2S -0.00142 -0.00011 0.00000 -0.00403 -0.00020 73 3PX 0.00000 0.00000 0.00008 0.00000 0.00000 74 3PY 0.00007 0.00001 0.00000 0.00047 0.00011 75 3PZ 0.00001 -0.00001 0.00000 0.00008 -0.00020 76 7 H 1S -0.00053 0.00001 0.00000 -0.00446 0.00039 77 2S -0.00142 -0.00011 0.00000 -0.00403 -0.00020 78 3PX 0.00000 0.00000 0.00008 0.00000 0.00000 79 3PY 0.00007 0.00001 0.00000 0.00047 0.00011 80 3PZ 0.00001 -0.00001 0.00000 0.00008 -0.00020 81 8 H 1S 0.00000 0.00000 0.00000 0.00003 0.00015 82 2S 0.00006 0.00027 0.00000 0.00038 0.00177 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 9 H 1S 0.00000 0.00000 0.00000 0.00003 0.00015 87 2S 0.00006 0.00027 0.00000 0.00038 0.00177 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 66 67 68 69 70 66 6D 0 0.00092 67 6D+1 0.00000 0.00099 68 6D-1 0.00000 0.00000 0.00192 69 6D+2 0.00000 0.00000 0.00000 0.00039 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00063 71 6 H 1S 0.00003 0.00000 -0.00001 0.00007 0.00000 72 2S 0.00003 0.00000 -0.00001 0.00003 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 7 H 1S 0.00003 0.00000 -0.00001 0.00007 0.00000 77 2S 0.00003 0.00000 -0.00001 0.00003 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 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 71 72 73 74 75 71 6 H 1S 0.37936 72 2S 0.07631 0.03505 73 3PX 0.00000 0.00000 0.00055 74 3PY 0.00000 0.00000 0.00000 0.00233 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00085 76 7 H 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 77 2S -0.00004 -0.00021 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 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 -0.00056 0.00000 0.00000 0.00000 82 2S -0.00037 -0.00094 0.00000 0.00001 -0.00007 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 85 3PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 86 9 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 87 2S -0.00001 -0.00006 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 76 77 78 79 80 76 7 H 1S 0.37936 77 2S 0.07631 0.03505 78 3PX 0.00000 0.00000 0.00055 79 3PY 0.00000 0.00000 0.00000 0.00233 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00085 81 8 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 82 2S -0.00001 -0.00006 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 9 H 1S -0.00002 -0.00056 0.00000 0.00000 0.00000 87 2S -0.00037 -0.00094 0.00000 0.00001 -0.00007 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 90 3PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 81 82 83 84 85 81 8 H 1S 0.37906 82 2S 0.08808 0.04765 83 3PX 0.00000 0.00000 0.00050 84 3PY 0.00000 0.00000 0.00000 0.00120 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00185 86 9 H 1S -0.00003 -0.00081 0.00000 0.00000 0.00000 87 2S -0.00081 -0.00179 0.00000 -0.00007 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 -0.00007 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 9 H 1S 0.37906 87 2S 0.08808 0.04765 88 3PX 0.00000 0.00000 0.00050 89 3PY 0.00000 0.00000 0.00000 0.00120 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00185 Gross orbital populations: 1 1 1 C 1S 1.99853 2 2S 0.67177 3 3S 0.41734 4 4PX 0.58416 5 4PY 0.64565 6 4PZ 0.71600 7 5PX 0.42909 8 5PY 0.11040 9 5PZ 0.11321 10 6D 0 0.02407 11 6D+1 0.02391 12 6D-1 0.05187 13 6D+2 0.01519 14 6D-2 0.01260 15 2 C 1S 1.99853 16 2S 0.67177 17 3S 0.41734 18 4PX 0.58416 19 4PY 0.64565 20 4PZ 0.71600 21 5PX 0.42909 22 5PY 0.11040 23 5PZ 0.11321 24 6D 0 0.02407 25 6D+1 0.02391 26 6D-1 0.05187 27 6D+2 0.01519 28 6D-2 0.01260 29 3 C 1S 1.99865 30 2S 0.65602 31 3S 0.47592 32 4PX 0.57546 33 4PY 0.71726 34 4PZ 0.73800 35 5PX 0.47596 36 5PY 0.20045 37 5PZ 0.17562 38 6D 0 0.01854 39 6D+1 0.01257 40 6D-1 0.02368 41 6D+2 0.01047 42 6D-2 0.01194 43 4 C 1S 1.99865 44 2S 0.65602 45 3S 0.47592 46 4PX 0.57546 47 4PY 0.71726 48 4PZ 0.73800 49 5PX 0.47596 50 5PY 0.20045 51 5PZ 0.17562 52 6D 0 0.01854 53 6D+1 0.01257 54 6D-1 0.02368 55 6D+2 0.01047 56 6D-2 0.01194 57 5 O 1S 1.99890 58 2S 0.84015 59 3S 0.91692 60 4PX 1.01527 61 4PY 0.80501 62 4PZ 1.00911 63 5PX 0.69942 64 5PY 0.41388 65 5PZ 0.61597 66 6D 0 0.00297 67 6D+1 0.00266 68 6D-1 0.01053 69 6D+2 0.00270 70 6D-2 0.00413 71 6 H 1S 0.75575 72 2S 0.16543 73 3PX 0.00692 74 3PY 0.01955 75 3PZ 0.00737 76 7 H 1S 0.75575 77 2S 0.16543 78 3PX 0.00692 79 3PY 0.01955 80 3PZ 0.00737 81 8 H 1S 0.75503 82 2S 0.18341 83 3PX 0.00664 84 3PY 0.01091 85 3PZ 0.01584 86 9 H 1S 0.75503 87 2S 0.18341 88 3PX 0.00664 89 3PY 0.01091 90 3PZ 0.01584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.678289 -0.174265 0.617335 -0.082997 0.366651 0.433799 2 C -0.174265 4.678289 -0.082997 0.617335 0.366651 0.001491 3 C 0.617335 -0.082997 4.779424 0.482025 -0.067826 -0.036777 4 C -0.082997 0.617335 0.482025 4.779424 -0.067826 0.004680 5 O 0.366651 0.366651 -0.067826 -0.067826 7.767194 -0.016533 6 H 0.433799 0.001491 -0.036777 0.004680 -0.016533 0.570747 7 H 0.001491 0.433799 0.004680 -0.036777 -0.016533 -0.000288 8 H -0.033547 0.007043 0.428545 -0.033870 0.002923 -0.002027 9 H 0.007043 -0.033547 -0.033870 0.428545 0.002923 -0.000073 7 8 9 1 C 0.001491 -0.033547 0.007043 2 C 0.433799 0.007043 -0.033547 3 C 0.004680 0.428545 -0.033870 4 C -0.036777 -0.033870 0.428545 5 O -0.016533 0.002923 0.002923 6 H -0.000288 -0.002027 -0.000073 7 H 0.570747 -0.000073 -0.002027 8 H -0.000073 0.606420 -0.003581 9 H -0.002027 -0.003581 0.606420 Mulliken charges: 1 1 C 0.186201 2 C 0.186201 3 C -0.090539 4 C -0.090539 5 O -0.337624 6 H 0.044982 7 H 0.044982 8 H 0.028168 9 H 0.028168 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.231184 2 C 0.231184 3 C -0.062372 4 C -0.062372 5 O -0.337624 Electronic spatial extent (au): = 290.2046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7582 Tot= 0.7582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1712 YY= -23.7374 ZZ= -28.1405 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1548 YY= 4.2789 ZZ= -0.1241 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0411 XYY= 0.0000 XXY= 0.0000 XXZ= 3.4403 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.8096 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3021 YYYY= -159.9702 ZZZZ= -162.5041 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.6117 XXZZ= -35.6473 YYZZ= -46.8759 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.611082297788D+02 E-N=-8.576673314326D+02 KE= 2.284656585801D+02 Symmetry A1 KE= 1.434693081969D+02 Symmetry A2 KE= 2.265495639242D+00 Symmetry B1 KE= 6.170963952267D+00 Symmetry B2 KE= 7.655989079172D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -20.621977 29.199751 2 (B2)--O -11.289209 16.028058 3 (A1)--O -11.289163 16.027313 4 (A1)--O -11.232816 16.021505 5 (B2)--O -11.231873 16.029143 6 (A1)--O -1.457448 2.501448 7 (A1)--O -1.083487 1.746118 8 (B2)--O -1.003604 1.731317 9 (B2)--O -0.805061 1.617148 10 (A1)--O -0.779305 1.523710 11 (A1)--O -0.737216 1.253791 12 (B1)--O -0.628342 1.688850 13 (B2)--O -0.606445 1.558490 14 (B2)--O -0.574189 1.315789 15 (A1)--O -0.562201 1.764862 16 (A1)--O -0.536632 1.696157 17 (B1)--O -0.394413 1.396632 18 (A2)--O -0.317326 1.132748 19 (B1)--V 0.161645 1.436838 20 (A1)--V 0.202801 0.602822 21 (B2)--V 0.225995 0.567042 22 (A1)--V 0.233145 0.667888 23 (A2)--V 0.234653 1.185235 24 (B2)--V 0.240907 0.613237 25 (A1)--V 0.337983 1.454083 26 (B2)--V 0.367067 1.372587 27 (A1)--V 0.440079 1.170926 28 (B2)--V 0.503535 1.032389 29 (A1)--V 0.579655 1.417914 30 (B2)--V 0.602765 2.271009 31 (B1)--V 0.672087 1.790529 32 (A1)--V 0.694926 1.937772 33 (B2)--V 0.703370 2.001841 34 (A2)--V 0.717601 1.816572 35 (B2)--V 0.754380 2.206321 36 (B1)--V 0.762287 2.037553 37 (A1)--V 0.765107 2.386080 38 (A1)--V 0.791741 1.986068 39 (A2)--V 0.843863 2.257791 40 (B2)--V 0.884421 2.236758 41 (A1)--V 0.918791 2.618091 42 (A1)--V 0.954756 1.879381 43 (B2)--V 0.963411 2.424386 44 (B2)--V 1.059216 2.187428 45 (B1)--V 1.074333 1.835038 46 (A1)--V 1.135233 2.061878 47 (B2)--V 1.190489 2.404432 48 (A1)--V 1.190892 2.068567 49 (B1)--V 1.212942 2.145907 50 (B2)--V 1.258141 2.338706 51 (A2)--V 1.292164 1.950815 52 (A1)--V 1.299400 2.651296 53 (B1)--V 1.311643 3.194508 54 (A2)--V 1.364957 1.981288 55 (B1)--V 1.528349 2.228219 56 (A1)--V 1.543984 2.596798 57 (B2)--V 1.569162 2.416039 58 (B2)--V 1.596981 2.716918 59 (A1)--V 1.737715 2.469634 60 (B2)--V 1.743810 2.420435 61 (A2)--V 1.744390 2.258695 62 (A1)--V 1.772962 2.462998 63 (B1)--V 1.838439 2.443749 64 (A1)--V 1.872756 2.938560 65 (B1)--V 1.957419 2.571732 66 (B2)--V 1.986362 3.069098 67 (B2)--V 2.003662 3.278904 68 (A2)--V 2.048921 2.613212 69 (A1)--V 2.070332 3.460738 70 (A2)--V 2.135772 2.746910 71 (A1)--V 2.164143 3.265959 72 (B2)--V 2.188064 3.215384 73 (B1)--V 2.191490 2.727746 74 (A1)--V 2.227166 3.507851 75 (B2)--V 2.297772 3.713681 76 (A1)--V 2.379350 4.143148 77 (A2)--V 2.510705 3.100498 78 (B2)--V 2.540717 3.518251 79 (B2)--V 2.658643 3.861876 80 (A1)--V 2.671888 4.058788 81 (A1)--V 2.826795 4.712651 82 (B2)--V 2.941921 4.428199 83 (B2)--V 2.985377 4.689131 84 (A1)--V 3.001353 4.345656 85 (B1)--V 3.242173 4.491775 86 (A2)--V 3.285768 4.550251 87 (A1)--V 3.483825 5.201654 88 (B2)--V 3.695930 5.150183 89 (B2)--V 3.770002 5.478340 90 (A1)--V 3.834198 5.214281 Total kinetic energy from orbitals= 2.284656585801D+02 Leave Link 601 at Tue Nov 3 21:07:31 2020, MaxMem= 33554432 cpu: 13.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\RCCSD(T)-FC\CC-pVDZ\C4H4O1\LOOS\03-Nov-2020\0 \\#p CCSD(T)/cc-pvdz pop=full unit=au\\furan\\0,1\C,0,0.,1.0920409175, -0.3177775285\C,0,0.,-1.0920409175,-0.3177775285\C,0,0.,0.7162338269,0 .9860498448\C,0,0.,-0.7162338269,0.9860498448\O,0,0.,0.,-1.1321499358\ H,0,0.,2.0444088711,-0.8136930126\H,0,0.,-2.0444088711,-0.8136930126\H ,0,0.,1.3714621632,1.8371342014\H,0,0.,-1.3714621632,1.8371342014\\Ver sion=ES64L-G09RevD.01\State=1-A1\HF=-228.6433126\MP2=-229.3507629\MP3= -229.3711328\MP4D=-229.3888571\MP4DQ=-229.3716435\MP4SDQ=-229.3788688\ CCSD=-229.3782852\CCSD(T)=-229.4073471\RMSD=9.428e-09\PG=C02V [C2(O1), SGV(C4H4)]\\@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 3 hours 57 minutes 49.1 seconds. File lengths (MBytes): RWF= 145 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 3 21:07:32 2020.