Entering Gaussian System, Link 0=g09 Input=pyridazine_CCSDT.inp Output=pyridazine_CCSDT.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145075/Gau-6985.inp" -scrdir="/mnt/beegfs/tmpdir/1145075/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6986. 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 19:12:32 2020, MaxMem= 0 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) ---------- pyridazine ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 1.30151 -2.31553 C 0. -1.30151 -2.31553 C 0. 2.49272 0.03513 C 0. -2.49272 0.03513 N 0. 1.26228 2.23105 N 0. -1.26228 2.23105 H 0. 4.52804 0.193 H 0. -4.52804 0.193 H 0. 2.39011 -4.03968 H 0. -2.39011 -4.03968 NAtoms= 10 NQM= 10 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 14 14 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 2 2 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 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Nov 3 19:12:33 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 0.688729 -1.225325 2 6 0 0.000000 -0.688729 -1.225325 3 6 0 0.000000 1.319090 0.018592 4 6 0 0.000000 -1.319090 0.018592 5 7 0 0.000000 0.667971 1.180619 6 7 0 0.000000 -0.667971 1.180619 7 1 0 0.000000 2.396136 0.102130 8 1 0 0.000000 -2.396136 0.102130 9 1 0 0.000000 1.264794 -2.137705 10 1 0 0.000000 -1.264794 -2.137705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377457 0.000000 3 C 1.394520 2.361920 0.000000 4 C 2.361920 1.394520 2.638180 0.000000 5 N 2.406034 2.762101 1.332014 2.301895 0.000000 6 N 2.762101 2.406034 2.301895 1.332014 1.335942 7 H 2.162725 3.358352 1.080281 3.716166 2.037080 8 H 3.358352 2.162725 3.716166 1.080281 3.248368 9 H 1.079022 2.156082 2.156981 3.365424 3.371568 10 H 2.156082 1.079022 3.365424 2.156981 3.840164 6 7 8 9 10 6 N 0.000000 7 H 3.248368 0.000000 8 H 2.037080 4.792273 0.000000 9 H 3.840164 2.509342 4.291768 0.000000 10 H 3.371568 4.291768 2.509342 2.529589 0.000000 Stoichiometry C4H4N2 Framework group C2V[SGV(C4H4N2)] Deg. of freedom 9 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 0.688729 1.177152 2 6 0 0.000000 -0.688729 1.177152 3 6 0 0.000000 1.319090 -0.066765 4 6 0 0.000000 -1.319090 -0.066765 5 7 0 0.000000 0.667971 -1.228792 6 7 0 0.000000 -0.667971 -1.228792 7 1 0 0.000000 2.396136 -0.150303 8 1 0 0.000000 -2.396136 -0.150303 9 1 0 0.000000 1.264794 2.089532 10 1 0 0.000000 -1.264794 2.089532 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2828799 5.9942090 3.0675753 Leave Link 202 at Tue Nov 3 19:12:34 2020, MaxMem= 33554432 cpu: 0.5 (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: 12 primitive shells out of 152 were deleted. There are 41 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 41 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 104 basis functions, 226 primitive gaussians, 110 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.2702930851 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= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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 19:12:35 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= 104 RedAO= T EigKep= 7.26D-04 NBF= 38 14 14 38 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 38 14 14 38 Leave Link 302 at Tue Nov 3 19:12:52 2020, MaxMem= 33554432 cpu: 16.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 3 19:12:54 2020, MaxMem= 33554432 cpu: 1.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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= -262.913586782164 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A1) (A2) (B2) Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (B2) (B2) The electronic state of the initial guess is 1-A1. Leave Link 401 at Tue Nov 3 19:13:07 2020, MaxMem= 33554432 cpu: 12.4 (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=18889410. IVT= 56822 IEndB= 56822 NGot= 33554432 MDV= 29573657 LenX= 29573657 LenY= 29561116 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -262.509732582657 DIIS: error= 5.33D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -262.509732582657 IErMin= 1 ErrMin= 5.33D-02 ErrMax= 5.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-01 BMatP= 2.01D-01 IDIUse=3 WtCom= 4.67D-01 WtEn= 5.33D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.484 Goal= None Shift= 0.000 GapD= 0.484 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.36D-03 MaxDP=7.67D-02 OVMax= 1.16D-01 Cycle 2 Pass 1 IDiag 1: E= -262.650260297353 Delta-E= -0.140527714696 Rises=F Damp=F DIIS: error= 1.11D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -262.650260297353 IErMin= 2 ErrMin= 1.11D-02 ErrMax= 1.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-02 BMatP= 2.01D-01 IDIUse=3 WtCom= 8.89D-01 WtEn= 1.11D-01 Coeff-Com: 0.149D+00 0.851D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.132D+00 0.868D+00 Gap= 0.476 Goal= None Shift= 0.000 RMSDP=1.50D-03 MaxDP=2.05D-02 DE=-1.41D-01 OVMax= 5.18D-02 Cycle 3 Pass 1 IDiag 1: E= -262.666076086124 Delta-E= -0.015815788771 Rises=F Damp=F DIIS: error= 7.06D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -262.666076086124 IErMin= 3 ErrMin= 7.06D-03 ErrMax= 7.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-03 BMatP= 1.95D-02 IDIUse=3 WtCom= 9.29D-01 WtEn= 7.06D-02 Coeff-Com: -0.126D-01 0.272D+00 0.740D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.117D-01 0.253D+00 0.759D+00 Gap= 0.474 Goal= None Shift= 0.000 RMSDP=6.35D-04 MaxDP=9.03D-03 DE=-1.58D-02 OVMax= 2.54D-02 Cycle 4 Pass 1 IDiag 1: E= -262.669593976249 Delta-E= -0.003517890125 Rises=F Damp=F DIIS: error= 1.97D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -262.669593976249 IErMin= 4 ErrMin= 1.97D-03 ErrMax= 1.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-04 BMatP= 3.67D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.97D-02 Coeff-Com: -0.104D-01 0.297D-01 0.240D+00 0.740D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.102D-01 0.292D-01 0.236D+00 0.745D+00 Gap= 0.473 Goal= None Shift= 0.000 RMSDP=1.41D-04 MaxDP=3.06D-03 DE=-3.52D-03 OVMax= 5.68D-03 Cycle 5 Pass 1 IDiag 1: E= -262.669858855289 Delta-E= -0.000264879039 Rises=F Damp=F DIIS: error= 3.93D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -262.669858855289 IErMin= 5 ErrMin= 3.93D-04 ErrMax= 3.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-06 BMatP= 2.63D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.93D-03 Coeff-Com: -0.125D-03-0.175D-01-0.364D-01 0.580D-01 0.996D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.124D-03-0.175D-01-0.363D-01 0.578D-01 0.996D+00 Gap= 0.473 Goal= None Shift= 0.000 RMSDP=5.37D-05 MaxDP=5.98D-04 DE=-2.65D-04 OVMax= 1.28D-03 Cycle 6 Pass 1 IDiag 1: E= -262.669871641348 Delta-E= -0.000012786059 Rises=F Damp=F DIIS: error= 9.70D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -262.669871641348 IErMin= 6 ErrMin= 9.70D-05 ErrMax= 9.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-07 BMatP= 8.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.513D-03-0.169D-02-0.122D-01-0.435D-01-0.346D-01 0.109D+01 Coeff: 0.513D-03-0.169D-02-0.122D-01-0.435D-01-0.346D-01 0.109D+01 Gap= 0.473 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=1.56D-04 DE=-1.28D-05 OVMax= 5.87D-04 Cycle 7 Pass 1 IDiag 1: E= -262.669872996116 Delta-E= -0.000001354769 Rises=F Damp=F DIIS: error= 4.87D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -262.669872996116 IErMin= 7 ErrMin= 4.87D-05 ErrMax= 4.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-08 BMatP= 3.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-04 0.756D-03 0.160D-02-0.262D-02-0.415D-01-0.347D-02 Coeff-Com: 0.105D+01 Coeff: 0.131D-04 0.756D-03 0.160D-02-0.262D-02-0.415D-01-0.347D-02 Coeff: 0.105D+01 Gap= 0.473 Goal= None Shift= 0.000 RMSDP=4.93D-06 MaxDP=7.41D-05 DE=-1.35D-06 OVMax= 3.36D-04 Cycle 8 Pass 1 IDiag 1: E= -262.669873292998 Delta-E= -0.000000296882 Rises=F Damp=F DIIS: error= 3.61D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -262.669873292998 IErMin= 8 ErrMin= 3.61D-05 ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-08 BMatP= 6.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-03 0.633D-03 0.441D-02 0.152D-01 0.137D-01-0.397D+00 Coeff-Com: -0.538D-02 0.137D+01 Coeff: -0.187D-03 0.633D-03 0.441D-02 0.152D-01 0.137D-01-0.397D+00 Coeff: -0.538D-02 0.137D+01 Gap= 0.473 Goal= None Shift= 0.000 RMSDP=4.99D-06 MaxDP=7.75D-05 DE=-2.97D-07 OVMax= 3.38D-04 Cycle 9 Pass 1 IDiag 1: E= -262.669873434520 Delta-E= -0.000000141521 Rises=F Damp=F DIIS: error= 7.78D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -262.669873434520 IErMin= 9 ErrMin= 7.78D-06 ErrMax= 7.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 1.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.654D-04-0.330D-03-0.173D-02-0.606D-02 0.168D-02 0.148D+00 Coeff-Com: -0.710D-01-0.613D+00 0.154D+01 Coeff: 0.654D-04-0.330D-03-0.173D-02-0.606D-02 0.168D-02 0.148D+00 Coeff: -0.710D-01-0.613D+00 0.154D+01 Gap= 0.473 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=2.29D-05 DE=-1.42D-07 OVMax= 1.06D-04 Cycle 10 Pass 1 IDiag 1: E= -262.669873445216 Delta-E= -0.000000010696 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -262.669873445216 IErMin=10 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-04 0.965D-04 0.540D-03 0.146D-02-0.111D-02-0.420D-01 Coeff-Com: 0.469D-01 0.156D+00-0.652D+00 0.149D+01 Coeff: -0.175D-04 0.965D-04 0.540D-03 0.146D-02-0.111D-02-0.420D-01 Coeff: 0.469D-01 0.156D+00-0.652D+00 0.149D+01 Gap= 0.473 Goal= None Shift= 0.000 RMSDP=2.98D-07 MaxDP=4.26D-06 DE=-1.07D-08 OVMax= 1.87D-05 Cycle 11 Pass 1 IDiag 1: E= -262.669873445636 Delta-E= -0.000000000420 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -262.669873445636 IErMin=11 ErrMin= 2.12D-07 ErrMax= 2.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-12 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-05 0.538D-05 0.394D-04 0.131D-03 0.262D-03-0.359D-02 Coeff-Com: -0.257D-02 0.157D-01 0.162D-01-0.307D+00 0.128D+01 Coeff: -0.160D-05 0.538D-05 0.394D-04 0.131D-03 0.262D-03-0.359D-02 Coeff: -0.257D-02 0.157D-01 0.162D-01-0.307D+00 0.128D+01 Gap= 0.473 Goal= None Shift= 0.000 RMSDP=5.99D-08 MaxDP=1.04D-06 DE=-4.20D-10 OVMax= 2.40D-06 Cycle 12 Pass 1 IDiag 1: E= -262.669873445655 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 4.31D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -262.669873445655 IErMin=12 ErrMin= 4.31D-08 ErrMax= 4.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-13 BMatP= 5.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-05-0.580D-05-0.315D-04-0.100D-03 0.147D-04 0.264D-02 Coeff-Com: -0.184D-02-0.103D-01 0.259D-01-0.837D-02-0.243D+00 0.124D+01 Coeff: 0.112D-05-0.580D-05-0.315D-04-0.100D-03 0.147D-04 0.264D-02 Coeff: -0.184D-02-0.103D-01 0.259D-01-0.837D-02-0.243D+00 0.124D+01 Gap= 0.473 Goal= None Shift= 0.000 RMSDP=9.69D-09 MaxDP=1.44D-07 DE=-1.84D-11 OVMax= 4.36D-07 SCF Done: E(RHF) = -262.669873446 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0011 KE= 2.623847730579D+02 PE=-1.029813881154D+03 EE= 2.964889415650D+02 Leave Link 502 at Tue Nov 3 19:15:37 2020, MaxMem= 33554432 cpu: 149.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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 1.16D-04 Largest core mixing into a valence orbital is 5.37D-05 Range of M.O.s used for correlation: 7 104 NBasis= 104 NAE= 21 NBE= 21 NFC= 6 NFV= 0 NROrb= 98 NOA= 15 NOB= 15 NVA= 83 NVB= 83 Leave Link 801 at Tue Nov 3 19:15:43 2020, MaxMem= 33554432 cpu: 5.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 15 LenV= 33133382 LASXX= 1636496 LTotXX= 1636496 LenRXX= 3331436 LTotAB= 1694940 MaxLAS= 4720170 LenRXY= 0 NonZer= 4967932 LenScr= 7929856 LnRSAI= 4720170 LnScr1= 7667712 LExtra= 0 Total= 23649174 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 8 JobTyp=0 Pass 1: I= 1 to 15. (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 = 0.4335011747D-01 E2= -0.1136422204D+00 alpha-beta T2 = 0.2208889627D+00 E2= -0.6114561398D+00 beta-beta T2 = 0.4335011747D-01 E2= -0.1136422204D+00 ANorm= 0.1143498665D+01 E2 = -0.8387405805D+00 EUMP2 = -0.26350861402616D+03 Leave Link 804 at Tue Nov 3 19:21:25 2020, MaxMem= 33554432 cpu: 341.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 6 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=18834166. 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= 5460 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= 240 NAB= 120 NAA= 0 NBB= 0. MP4(R+Q)= 0.24477376D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.7241677D+00 conv= 1.00D-05. RLE energy= -0.8327479136 E3= -0.18535299D-01 EUMP3= -0.26352714933D+03 E4(DQ)= 0.10179277D-02 UMP4(DQ)= -0.26352613140D+03 E4(SDQ)= -0.66965243D-02 UMP4(SDQ)= -0.26353384585D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.83270480 E(Corr)= -263.50257824 NORM(A)= 0.11411401D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 5.6591976D-01 conv= 1.00D-05. RLE energy= -0.8631201749 DE(Corr)= -0.86080075 E(CORR)= -263.53067419 Delta=-2.81D-02 NORM(A)= 0.11550427D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7586107D-01 conv= 1.00D-05. RLE energy= -0.8643324112 DE(Corr)= -0.86206685 E(CORR)= -263.53194030 Delta=-1.27D-03 NORM(A)= 0.11575942D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 6.4061773D-02 conv= 1.00D-05. RLE energy= -0.8647299720 DE(Corr)= -0.86453575 E(CORR)= -263.53440919 Delta=-2.47D-03 NORM(A)= 0.11586320D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 1.9968161D-02 conv= 1.00D-05. RLE energy= -0.8649000242 DE(Corr)= -0.86483090 E(CORR)= -263.53470435 Delta=-2.95D-04 NORM(A)= 0.11589344D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 7.1766552D-03 conv= 1.00D-05. RLE energy= -0.8648655006 DE(Corr)= -0.86487123 E(CORR)= -263.53474468 Delta=-4.03D-05 NORM(A)= 0.11589479D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 2.0354794D-03 conv= 1.00D-05. RLE energy= -0.8648661974 DE(Corr)= -0.86487542 E(CORR)= -263.53474887 Delta=-4.19D-06 NORM(A)= 0.11589533D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 8.1267482D-04 conv= 1.00D-05. RLE energy= -0.8648723148 DE(Corr)= -0.86487318 E(CORR)= -263.53474663 Delta= 2.24D-06 NORM(A)= 0.11589564D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 3.1570487D-04 conv= 1.00D-05. RLE energy= -0.8648731072 DE(Corr)= -0.86487352 E(CORR)= -263.53474697 Delta=-3.43D-07 NORM(A)= 0.11589568D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 1.5575443D-04 conv= 1.00D-05. RLE energy= -0.8648740728 DE(Corr)= -0.86487386 E(CORR)= -263.53474731 Delta=-3.40D-07 NORM(A)= 0.11589577D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 8.9433375D-05 conv= 1.00D-05. RLE energy= -0.8648743310 DE(Corr)= -0.86487418 E(CORR)= -263.53474763 Delta=-3.19D-07 NORM(A)= 0.11589581D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 4.0025455D-05 conv= 1.00D-05. RLE energy= -0.8648744252 DE(Corr)= -0.86487436 E(CORR)= -263.53474780 Delta=-1.73D-07 NORM(A)= 0.11589584D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 1.9814064D-05 conv= 1.00D-05. RLE energy= -0.8648744933 DE(Corr)= -0.86487446 E(CORR)= -263.53474791 Delta=-1.07D-07 NORM(A)= 0.11589586D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 9.0946644D-06 conv= 1.00D-05. RLE energy= -0.8648745157 DE(Corr)= -0.86487450 E(CORR)= -263.53474795 Delta=-3.93D-08 NORM(A)= 0.11589587D+01 CI/CC converged in 14 iterations to DelEn=-3.93D-08 Conv= 1.00D-07 ErrA1= 9.09D-06 Conv= 1.00D-05 Largest amplitude= 9.18D-02 IPart= 1 IA= 6 11.75% done. IPart= 1 IA= 10 20.63% done. IPart= 1 IA= 15 31.06% done. IPart= 1 IA= 20 40.76% done. IPart= 1 IA= 26 51.43% done. IPart= 1 IA= 32 61.03% done. IPart= 1 IA= 39 70.91% done. IPart= 1 IA= 47 80.43% done. IPart= 1 IA= 58 90.45% done. Time for triples= 403.70 seconds. T4(CCSD)= -0.40260149D-01 T5(CCSD)= 0.10395845D-02 CCSD(T)= -0.26357396851D+03 Discarding MO integrals. Leave Link 913 at Wed Nov 4 02:40:30 2020, MaxMem= 33554432 cpu: 26342.3 (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) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.61101 -15.61022 -11.28694 -11.28692 -11.27506 Alpha occ. eigenvalues -- -11.27377 -1.34489 -1.11620 -1.11399 -0.90153 Alpha occ. eigenvalues -- -0.88646 -0.72981 -0.69685 -0.66603 -0.60023 Alpha occ. eigenvalues -- -0.58737 -0.57436 -0.47637 -0.40276 -0.40241 Alpha occ. eigenvalues -- -0.38244 Alpha virt. eigenvalues -- 0.09082 0.11722 0.17505 0.20815 0.23400 Alpha virt. eigenvalues -- 0.24561 0.32680 0.37408 0.39699 0.44228 Alpha virt. eigenvalues -- 0.46959 0.59200 0.60837 0.63212 0.65544 Alpha virt. eigenvalues -- 0.67670 0.70742 0.71559 0.71566 0.74767 Alpha virt. eigenvalues -- 0.75879 0.81035 0.82663 0.84774 0.91639 Alpha virt. eigenvalues -- 0.92924 0.95512 0.96460 1.02732 1.03580 Alpha virt. eigenvalues -- 1.07831 1.08743 1.11105 1.17379 1.17690 Alpha virt. eigenvalues -- 1.20570 1.21280 1.24574 1.27792 1.28467 Alpha virt. eigenvalues -- 1.34715 1.40788 1.42471 1.49223 1.55497 Alpha virt. eigenvalues -- 1.65050 1.70018 1.73165 1.73568 1.82247 Alpha virt. eigenvalues -- 1.83826 1.85323 1.87829 1.91199 1.91792 Alpha virt. eigenvalues -- 1.94021 1.97829 1.97830 2.03823 2.12270 Alpha virt. eigenvalues -- 2.16690 2.17451 2.18666 2.20313 2.26264 Alpha virt. eigenvalues -- 2.31734 2.35971 2.38650 2.44709 2.65698 Alpha virt. eigenvalues -- 2.69594 2.70103 2.70824 2.77948 2.79459 Alpha virt. eigenvalues -- 2.94553 3.00320 3.00838 3.03059 3.20512 Alpha virt. eigenvalues -- 3.31100 3.45932 3.91230 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -15.61101 -15.61022 -11.28694 -11.28692 -11.27506 1 1 C 1S 0.00000 0.00004 0.03148 0.03461 0.70419 2 2S -0.00008 0.00024 0.00057 0.00035 0.01275 3 3S -0.00065 -0.00405 -0.00218 0.00154 -0.00537 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.00008 -0.00005 -0.00004 -0.00013 0.00005 6 4PZ 0.00016 0.00004 0.00007 0.00008 0.00001 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00075 0.00211 0.00330 0.00071 -0.00033 9 5PZ 0.00098 0.00161 -0.00025 -0.00039 0.00094 10 6D 0 -0.00014 -0.00013 -0.00019 -0.00019 0.00016 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 -0.00003 -0.00005 0.00004 0.00006 0.00006 13 6D+2 -0.00010 -0.00003 0.00034 0.00011 -0.00015 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 -0.00004 -0.03148 0.03461 0.70419 16 2S -0.00008 -0.00024 -0.00057 0.00035 0.01275 17 3S -0.00065 0.00405 0.00218 0.00154 -0.00537 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00008 -0.00005 -0.00004 0.00013 -0.00005 20 4PZ 0.00016 -0.00004 -0.00007 0.00008 0.00001 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY -0.00075 0.00211 0.00330 -0.00071 0.00033 23 5PZ 0.00098 -0.00161 0.00025 -0.00039 0.00094 24 6D 0 -0.00014 0.00013 0.00019 -0.00019 0.00016 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00003 -0.00005 0.00004 -0.00006 -0.00006 27 6D+2 -0.00010 0.00003 -0.00034 0.00011 -0.00015 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00003 0.00007 0.70445 0.70427 -0.03487 30 2S -0.00020 0.00015 0.01287 0.01255 -0.00092 31 3S 0.00322 0.00371 -0.00329 -0.00392 0.00236 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00014 -0.00007 -0.00021 -0.00008 0.00002 34 4PZ 0.00004 -0.00001 -0.00023 -0.00019 -0.00004 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY -0.00251 -0.00237 -0.00072 -0.00053 -0.00103 37 5PZ -0.00093 -0.00076 -0.00238 -0.00147 0.00090 38 6D 0 -0.00021 -0.00028 0.00040 0.00032 -0.00013 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.00036 -0.00032 0.00001 0.00002 0.00004 41 6D+2 -0.00019 0.00003 -0.00041 -0.00050 0.00013 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00003 -0.00007 -0.70445 0.70427 -0.03487 44 2S -0.00020 -0.00015 -0.01287 0.01255 -0.00092 45 3S 0.00322 -0.00371 0.00329 -0.00392 0.00236 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.00014 -0.00007 -0.00021 0.00008 -0.00002 48 4PZ 0.00004 0.00001 0.00023 -0.00019 -0.00004 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY 0.00251 -0.00237 -0.00072 0.00053 0.00103 51 5PZ -0.00093 0.00076 0.00238 -0.00147 0.00090 52 6D 0 -0.00021 0.00028 -0.00040 0.00032 -0.00013 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00036 -0.00032 0.00001 -0.00002 -0.00004 55 6D+2 -0.00019 -0.00003 0.00041 -0.00050 0.00013 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.70521 0.70526 -0.00017 -0.00019 0.00001 58 2S 0.01189 0.01185 0.00045 0.00028 -0.00001 59 3S -0.00531 -0.00740 -0.00179 -0.00121 -0.00016 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.00086 -0.00076 0.00011 0.00000 -0.00001 62 4PZ 0.00146 0.00143 0.00011 0.00004 -0.00001 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00026 0.00099 -0.00124 -0.00053 0.00013 65 5PZ -0.00184 -0.00240 -0.00153 -0.00054 -0.00011 66 6D 0 0.00020 -0.00005 -0.00012 -0.00013 0.00004 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00005 0.00013 -0.00009 -0.00017 0.00001 69 6D+2 0.00012 -0.00048 0.00023 0.00013 -0.00004 70 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0.00001 0.00022 -0.00025 0.00008 91 2S 0.00074 -0.00049 -0.00084 0.00108 0.00037 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY -0.00013 0.00009 0.00036 -0.00035 0.00009 94 3PZ 0.00016 -0.00012 -0.00013 0.00011 0.00000 95 9 H 1S -0.00011 -0.00005 0.00001 -0.00006 -0.00027 96 2S -0.00039 -0.00064 -0.00034 0.00009 0.00078 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00005 -0.00010 -0.00013 -0.00006 0.00015 99 3PZ -0.00002 -0.00002 -0.00008 -0.00008 0.00024 100 10 H 1S -0.00011 0.00005 -0.00001 -0.00006 -0.00027 101 2S -0.00039 0.00064 0.00034 0.00009 0.00078 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00005 -0.00010 -0.00013 0.00006 -0.00015 104 3PZ -0.00002 0.00002 0.00008 -0.00008 0.00024 6 7 8 9 10 (B2)--O (A1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -11.27377 -1.34489 -1.11620 -1.11399 -0.90153 1 1 C 1S 0.70461 -0.02924 -0.03925 -0.13545 -0.09761 2 2S 0.01331 0.05951 0.07537 0.26665 0.19763 3 3S -0.00961 0.03183 0.05073 0.15490 0.16196 4 4PX 0.00000 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0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S -0.00158 0.00000 0.00000 -0.00001 0.00000 96 2S -0.00250 0.00000 -0.00002 -0.00013 -0.00001 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 99 3PZ -0.00012 0.00000 0.00000 0.00000 0.00000 100 10 H 1S -0.00001 0.00000 0.00000 0.00000 -0.00011 101 2S -0.00007 0.00000 0.00000 0.00000 -0.00128 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 104 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 91 92 93 94 95 91 2S 0.03832 92 3PX 0.00000 0.00034 93 3PY 0.00000 0.00000 0.00274 94 3PZ 0.00000 0.00000 0.00000 0.00036 95 9 H 1S -0.00001 0.00000 0.00000 0.00000 0.38213 96 2S -0.00007 0.00000 0.00000 0.00000 0.08532 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 10 H 1S -0.00158 0.00000 0.00000 -0.00001 -0.00012 101 2S -0.00250 0.00000 -0.00002 -0.00013 -0.00188 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY -0.00002 0.00000 0.00000 0.00000 -0.00001 104 3PZ -0.00012 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.04696 97 3PX 0.00000 0.00038 98 3PY 0.00000 0.00000 0.00099 99 3PZ 0.00000 0.00000 0.00000 0.00204 100 10 H 1S -0.00188 0.00000 -0.00001 0.00000 0.38213 101 2S -0.00373 0.00000 -0.00013 0.00000 0.08532 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY -0.00013 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 101 2S 0.04696 102 3PX 0.00000 0.00038 103 3PY 0.00000 0.00000 0.00099 104 3PZ 0.00000 0.00000 0.00000 0.00204 Gross orbital populations: 1 1 1 C 1S 1.99871 2 2S 0.67091 3 3S 0.45333 4 4PX 0.51403 5 4PY 0.75952 6 4PZ 0.74203 7 5PX 0.42686 8 5PY 0.19172 9 5PZ 0.20532 10 6D 0 0.01829 11 6D+1 0.00787 12 6D-1 0.03101 13 6D+2 0.01002 14 6D-2 0.01241 15 2 C 1S 1.99871 16 2S 0.67091 17 3S 0.45333 18 4PX 0.51403 19 4PY 0.75952 20 4PZ 0.74203 21 5PX 0.42686 22 5PY 0.19172 23 5PZ 0.20532 24 6D 0 0.01829 25 6D+1 0.00787 26 6D-1 0.03101 27 6D+2 0.01002 28 6D-2 0.01241 29 3 C 1S 1.99857 30 2S 0.68216 31 3S 0.37805 32 4PX 0.51975 33 4PY 0.73433 34 4PZ 0.73814 35 5PX 0.40853 36 5PY 0.17933 37 5PZ 0.11041 38 6D 0 0.03822 39 6D+1 0.01797 40 6D-1 0.03194 41 6D+2 0.01066 42 6D-2 0.00725 43 4 C 1S 1.99857 44 2S 0.68216 45 3S 0.37805 46 4PX 0.51975 47 4PY 0.73433 48 4PZ 0.73814 49 5PX 0.40853 50 5PY 0.17933 51 5PZ 0.11041 52 6D 0 0.03822 53 6D+1 0.01797 54 6D-1 0.03194 55 6D+2 0.01066 56 6D-2 0.00725 57 5 N 1S 1.99893 58 2S 0.80392 59 3S 0.79189 60 4PX 0.57156 61 4PY 0.73109 62 4PZ 0.93140 63 5PX 0.48635 64 5PY 0.28211 65 5PZ 0.53816 66 6D 0 0.01571 67 6D+1 0.00788 68 6D-1 0.01519 69 6D+2 0.01315 70 6D-2 0.00910 71 6 N 1S 1.99893 72 2S 0.80392 73 3S 0.79189 74 4PX 0.57156 75 4PY 0.73109 76 4PZ 0.93140 77 5PX 0.48635 78 5PY 0.28211 79 5PZ 0.53816 80 6D 0 0.01571 81 6D+1 0.00788 82 6D-1 0.01519 83 6D+2 0.01315 84 6D-2 0.00910 85 7 H 1S 0.76186 86 2S 0.15620 87 3PX 0.00508 88 3PY 0.02308 89 3PZ 0.00334 90 8 H 1S 0.76186 91 2S 0.15620 92 3PX 0.00508 93 3PY 0.02308 94 3PZ 0.00334 95 9 H 1S 0.75740 96 2S 0.16700 97 3PX 0.00536 98 3PY 0.00929 99 3PZ 0.01762 100 10 H 1S 0.75740 101 2S 0.16700 102 3PX 0.00536 103 3PY 0.00929 104 3PZ 0.01762 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.773387 0.559100 0.497021 -0.062636 -0.048001 -0.021608 2 C 0.559100 4.773387 -0.062636 0.497021 -0.021608 -0.048001 3 C 0.497021 -0.062636 4.570741 -0.024468 0.561494 -0.092837 4 C -0.062636 0.497021 -0.024468 4.570741 -0.092837 0.561494 5 N -0.048001 -0.021608 0.561494 -0.092837 6.471058 0.340495 6 N -0.021608 -0.048001 -0.092837 0.561494 0.340495 6.471058 7 H -0.046725 0.005264 0.429375 -0.000754 -0.021483 0.003595 8 H 0.005264 -0.046725 -0.000754 0.429375 0.003595 -0.021483 9 H 0.424146 -0.037913 -0.027213 0.004595 0.004135 -0.000422 10 H -0.037913 0.424146 0.004595 -0.027213 -0.000422 0.004135 7 8 9 10 1 C -0.046725 0.005264 0.424146 -0.037913 2 C 0.005264 -0.046725 -0.037913 0.424146 3 C 0.429375 -0.000754 -0.027213 0.004595 4 C -0.000754 0.429375 0.004595 -0.027213 5 N -0.021483 0.003595 0.004135 -0.000422 6 N 0.003595 -0.021483 -0.000422 0.004135 7 H 0.586132 0.000035 -0.005797 -0.000089 8 H 0.000035 0.586132 -0.000089 -0.005797 9 H -0.005797 -0.000089 0.603129 -0.007906 10 H -0.000089 -0.005797 -0.007906 0.603129 Mulliken charges: 1 1 C -0.042035 2 C -0.042035 3 C 0.144680 4 C 0.144680 5 N -0.196427 6 N -0.196427 7 H 0.050446 8 H 0.050446 9 H 0.043336 10 H 0.043336 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001300 2 C 0.001300 3 C 0.195126 4 C 0.195126 5 N -0.196427 6 N -0.196427 Electronic spatial extent (au): = 413.2154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 4.2892 Tot= 4.2892 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5876 YY= -29.3445 ZZ= -37.8784 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9841 YY= 5.2590 ZZ= -3.2749 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 18.3099 XYY= 0.0000 XXY= 0.0000 XXZ= -2.1935 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.8683 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.9245 YYYY= -222.0252 ZZZZ= -262.9049 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -52.7605 XXZZ= -51.8497 YYZZ= -86.7786 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.082702930851D+02 E-N=-1.029813880730D+03 KE= 2.623847730579D+02 Symmetry A1 KE= 1.303567460579D+02 Symmetry A2 KE= 2.385341689026D+00 Symmetry B1 KE= 4.633453011304D+00 Symmetry B2 KE= 1.250092322997D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -15.611013 22.127409 2 (B2)--O -15.610220 22.131960 3 (B2)--O -11.286942 16.025604 4 (A1)--O -11.286917 16.025839 5 (A1)--O -11.275063 16.020310 6 (B2)--O -11.273771 16.032294 7 (A1)--O -1.344893 1.933449 8 (B2)--O -1.116195 1.911842 9 (A1)--O -1.113991 1.656304 10 (B2)--O -0.901529 1.675035 11 (A1)--O -0.886463 1.633116 12 (A1)--O -0.729806 1.040042 13 (A1)--O -0.696848 1.624835 14 (B2)--O -0.666034 1.343472 15 (B2)--O -0.600228 1.301584 16 (A1)--O -0.587366 1.395344 17 (B1)--O -0.574364 1.119862 18 (A1)--O -0.476365 1.721725 19 (B2)--O -0.402758 2.082824 20 (B1)--O -0.402408 1.196864 21 (A2)--O -0.382436 1.192671 22 (A2)--V 0.090819 1.449557 23 (B1)--V 0.117221 1.289252 24 (A1)--V 0.175054 0.604603 25 (B2)--V 0.208146 0.598586 26 (A1)--V 0.234003 0.648356 27 (B2)--V 0.245608 0.635843 28 (A2)--V 0.326804 1.609173 29 (B2)--V 0.374080 1.383968 30 (A1)--V 0.396990 1.352998 31 (A1)--V 0.442281 1.189324 32 (B2)--V 0.469585 1.684611 33 (B2)--V 0.592003 1.896968 34 (A1)--V 0.608370 1.450825 35 (A1)--V 0.632118 1.740634 36 (B1)--V 0.655443 1.831847 37 (B2)--V 0.676700 2.257848 38 (A2)--V 0.707422 1.872268 39 (B2)--V 0.715589 2.030521 40 (A1)--V 0.715663 1.888715 41 (B1)--V 0.747666 2.003140 42 (A1)--V 0.758788 2.490452 43 (B2)--V 0.810348 2.197291 44 (A2)--V 0.826634 2.237067 45 (A1)--V 0.847739 2.168319 46 (A1)--V 0.916386 2.213527 47 (B2)--V 0.929243 2.655346 48 (B2)--V 0.955119 2.964051 49 (A1)--V 0.964605 2.020950 50 (B2)--V 1.027322 2.084333 51 (B1)--V 1.035796 2.387900 52 (B2)--V 1.078315 2.387508 53 (B1)--V 1.087429 2.222279 54 (A1)--V 1.111048 2.047566 55 (A2)--V 1.173793 2.954412 56 (B1)--V 1.176898 1.905716 57 (A1)--V 1.205697 2.186774 58 (B2)--V 1.212805 2.615323 59 (A2)--V 1.245738 1.911424 60 (B2)--V 1.277917 2.482829 61 (A1)--V 1.284671 2.401752 62 (B1)--V 1.347146 1.991051 63 (B2)--V 1.407885 2.221787 64 (A2)--V 1.424710 2.084838 65 (B2)--V 1.492233 2.398481 66 (A1)--V 1.554972 2.370676 67 (A1)--V 1.650500 2.568811 68 (B1)--V 1.700180 2.523710 69 (A2)--V 1.731648 2.329862 70 (A1)--V 1.735685 2.621523 71 (B2)--V 1.822474 2.764502 72 (A1)--V 1.838262 2.568616 73 (B1)--V 1.853232 2.430588 74 (A1)--V 1.878291 3.000093 75 (B2)--V 1.911994 2.766730 76 (A1)--V 1.917923 3.009365 77 (B1)--V 1.940214 2.607850 78 (A2)--V 1.978286 2.475600 79 (B2)--V 1.978305 2.968712 80 (B2)--V 2.038229 3.181796 81 (A1)--V 2.122702 3.539274 82 (A2)--V 2.166900 2.942922 83 (A1)--V 2.174506 3.192447 84 (B2)--V 2.186665 3.662706 85 (B1)--V 2.203133 2.847127 86 (B2)--V 2.262644 3.597417 87 (B2)--V 2.317336 3.431819 88 (A2)--V 2.359713 2.962809 89 (A1)--V 2.386499 3.543905 90 (B1)--V 2.447088 3.267144 91 (A1)--V 2.656982 4.178478 92 (B2)--V 2.695939 4.181087 93 (A2)--V 2.701033 3.513641 94 (A1)--V 2.708241 4.353683 95 (B2)--V 2.779481 4.304817 96 (A1)--V 2.794595 4.350895 97 (A2)--V 2.945535 3.851860 98 (B2)--V 3.003203 4.226967 99 (A1)--V 3.008383 4.327467 100 (B2)--V 3.030593 4.253781 101 (A1)--V 3.205119 4.647312 102 (B2)--V 3.311002 4.855316 103 (B2)--V 3.459323 4.955341 104 (B2)--V 3.912297 5.220528 Total kinetic energy from orbitals= 2.623847730579D+02 Leave Link 601 at Wed Nov 4 02:40:43 2020, MaxMem= 33554432 cpu: 12.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\RCCSD(T)-FC\CC-pVDZ\C4H4N2\LOOS\04-Nov-2020\0 \\#p CCSD(T)/cc-pvdz pop=full unit=au\\pyridazine\\0,1\C,0,0.,0.688728 6614,-1.2253249874\C,0,0.,-0.6887286614,-1.2253249874\C,0,0.,1.3190901 193,0.0185921967\C,0,0.,-1.3190901193,0.0185921967\N,0,0.,0.6679711351 ,1.1806191443\N,0,0.,-0.6679711351,1.1806191443\H,0,0.,2.3961364778,0. 1021297778\H,0,0.,-2.3961364778,0.1021297778\H,0,0.,1.2647943627,-2.13 77050143\H,0,0.,-1.2647943627,-2.1377050143\\Version=ES64L-G09RevD.01\ State=1-A1\HF=-262.6698734\MP2=-263.508614\MP3=-263.5271493\MP4D=-263. 5506088\MP4DQ=-263.5261314\MP4SDQ=-263.5338458\CCSD=-263.5347479\CCSD( T)=-263.5739685\RMSD=9.687e-09\PG=C02V [SGV(C4H4N2)]\\@ In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 7 hours 28 minutes 9.1 seconds. File lengths (MBytes): RWF= 220 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 4 02:40:43 2020.