Entering Gaussian System, Link 0=g09 Input=triazine_CCSDT.inp Output=triazine_CCSDT.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145081/Gau-8553.inp" -scrdir="/mnt/beegfs/tmpdir/1145081/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8554. 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 22:38:32 2020, MaxMem= 0 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -------- triazine -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. -2.11415 -1.2206 C 0. 0. 2.44121 C 0. 2.11415 -1.2206 N 0. -2.24625 1.29687 N 0. 2.24625 1.29687 N 0. 0. -2.59374 H 0. 3.88297 -2.24183 H 0. -3.88297 -2.24183 H 0. 0. 4.48366 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 14 14 14 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 2 2 2 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 2.0440000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Nov 3 22:38:33 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 -1.118759 -0.645916 2 6 0 0.000000 0.000000 1.291831 3 6 0 0.000000 1.118759 -0.645916 4 7 0 0.000000 -1.188663 0.686275 5 7 0 0.000000 1.188663 0.686275 6 7 0 0.000000 0.000000 -1.372550 7 1 0 0.000000 2.054778 -1.186326 8 1 0 0.000000 -2.054778 -1.186326 9 1 0 0.000000 0.000000 2.372653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.237517 0.000000 3 C 2.237517 2.237517 0.000000 4 N 1.334023 1.334023 2.664381 0.000000 5 N 2.664381 1.334023 1.334023 2.377326 0.000000 6 N 1.334023 2.664381 1.334023 2.377326 2.377326 7 H 3.219220 3.219220 1.080822 3.745203 2.063199 8 H 1.080822 3.219220 3.219220 2.063199 3.745203 9 H 3.219220 1.080822 3.219220 2.063199 2.063199 6 7 8 9 6 N 0.000000 7 H 2.063199 0.000000 8 H 2.063199 4.109555 0.000000 9 H 3.745203 4.109555 4.109555 0.000000 Stoichiometry C3H3N3 Framework group D3H[3C2(N.CH)] Deg. of freedom 3 Full point group D3H NOp 12 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 1.291831 0.000000 2 6 0 1.118759 -0.645916 0.000000 3 6 0 -1.118759 -0.645916 0.000000 4 7 0 1.188663 0.686275 0.000000 5 7 0 0.000000 -1.372550 0.000000 6 7 0 -1.188663 0.686275 0.000000 7 1 0 -2.054778 -1.186326 0.000000 8 1 0 0.000000 2.372653 0.000000 9 1 0 2.054778 -1.186326 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4692960 6.4692960 3.2346480 Leave Link 202 at Tue Nov 3 22:38:34 2020, MaxMem= 33554432 cpu: 0.3 (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 147 were deleted. There are 45 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 16 symmetry adapted cartesian basis functions of B2 symmetry. There are 41 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 16 symmetry adapted basis functions of B2 symmetry. 99 basis functions, 219 primitive gaussians, 105 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.1077265237 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= 3 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 22:38:35 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= 99 RedAO= T EigKep= 6.27D-03 NBF= 41 11 31 16 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 41 11 31 16 Leave Link 302 at Tue Nov 3 22:39:16 2020, MaxMem= 33554432 cpu: 40.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 3 22:39:18 2020, MaxMem= 33554432 cpu: 1.7 (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= -278.881984857295 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') Virtual (E") (E") (A2") (A1') (E') (E') (E') (E') (A1') (E') (E') (A2') (A2") (E') (E') (A1') (E') (E') (E") (E") (A2') (A1') (E') (E') (A1') (E") (E") (E') (E') (A1') (A2") (E') (E') (A2") (A1") (E") (E") (A2') (E') (E') (E") (E") (A1') (A1') (E') (E') (A2') (E') (E') (E') (E') (A2") (A1') (E") (E") (E') (E') (E') (E') (E") (E") (A1') (A2') (E") (E") (E') (E') (A2") (E') (E') (A1") (A1') (E') (E') (A2') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Leave Link 401 at Tue Nov 3 22:39:51 2020, MaxMem= 33554432 cpu: 32.6 (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=15530025. IVT= 53863 IEndB= 53863 NGot= 33554432 MDV= 30278232 LenX= 30278232 LenY= 30266766 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= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -278.599169043171 DIIS: error= 3.06D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -278.599169043171 IErMin= 1 ErrMin= 3.06D-02 ErrMax= 3.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-01 BMatP= 1.87D-01 IDIUse=3 WtCom= 6.94D-01 WtEn= 3.06D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.525 Goal= None Shift= 0.000 GapD= 0.525 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.47D-03 MaxDP=6.46D-02 OVMax= 8.26D-02 Cycle 2 Pass 1 IDiag 1: E= -278.707202398899 Delta-E= -0.108033355728 Rises=F Damp=F DIIS: error= 7.13D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -278.707202398899 IErMin= 2 ErrMin= 7.13D-03 ErrMax= 7.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-02 BMatP= 1.87D-01 IDIUse=3 WtCom= 9.29D-01 WtEn= 7.13D-02 Coeff-Com: 0.940D-01 0.906D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.873D-01 0.913D+00 Gap= 0.537 Goal= None Shift= 0.000 RMSDP=1.13D-03 MaxDP=1.89D-02 DE=-1.08D-01 OVMax= 2.82D-02 Cycle 3 Pass 1 IDiag 1: E= -278.715901925054 Delta-E= -0.008699526155 Rises=F Damp=F DIIS: error= 3.25D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -278.715901925054 IErMin= 3 ErrMin= 3.25D-03 ErrMax= 3.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-03 BMatP= 1.14D-02 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.25D-02 Coeff-Com: -0.258D-01 0.237D+00 0.789D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.250D-01 0.229D+00 0.796D+00 Gap= 0.533 Goal= None Shift= 0.000 RMSDP=2.75D-04 MaxDP=5.56D-03 DE=-8.70D-03 OVMax= 6.37D-03 Cycle 4 Pass 1 IDiag 1: E= -278.717242545569 Delta-E= -0.001340620515 Rises=F Damp=F DIIS: error= 6.25D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -278.717242545569 IErMin= 4 ErrMin= 6.25D-04 ErrMax= 6.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-05 BMatP= 1.73D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.25D-03 Coeff-Com: -0.289D-02-0.966D-02 0.174D-01 0.995D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.287D-02-0.960D-02 0.173D-01 0.995D+00 Gap= 0.533 Goal= None Shift= 0.000 RMSDP=7.48D-05 MaxDP=1.51D-03 DE=-1.34D-03 OVMax= 3.19D-03 Cycle 5 Pass 1 IDiag 1: E= -278.717299084107 Delta-E= -0.000056538537 Rises=F Damp=F DIIS: error= 2.17D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -278.717299084107 IErMin= 5 ErrMin= 2.17D-04 ErrMax= 2.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-06 BMatP= 2.46D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03 Coeff-Com: 0.139D-02-0.159D-01-0.738D-01 0.102D+00 0.987D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.138D-02-0.158D-01-0.736D-01 0.101D+00 0.987D+00 Gap= 0.533 Goal= None Shift= 0.000 RMSDP=3.37D-05 MaxDP=5.08D-04 DE=-5.65D-05 OVMax= 1.40D-03 Cycle 6 Pass 1 IDiag 1: E= -278.717313335745 Delta-E= -0.000014251639 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -278.717313335745 IErMin= 6 ErrMin= 1.60D-04 ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 6.93D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: 0.298D-03 0.369D-02-0.463D-02-0.793D-01-0.219D+00 0.130D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.297D-03 0.368D-02-0.462D-02-0.791D-01-0.218D+00 0.130D+01 Gap= 0.533 Goal= None Shift= 0.000 RMSDP=2.19D-05 MaxDP=4.05D-04 DE=-1.43D-05 OVMax= 1.19D-03 Cycle 7 Pass 1 IDiag 1: E= -278.717318061825 Delta-E= -0.000004726080 Rises=F Damp=F DIIS: error= 7.18D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -278.717318061825 IErMin= 7 ErrMin= 7.18D-05 ErrMax= 7.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-03 0.190D-02 0.105D-01 0.566D-01-0.133D+00-0.755D+00 Coeff-Com: 0.182D+01 Coeff: -0.382D-03 0.190D-02 0.105D-01 0.566D-01-0.133D+00-0.755D+00 Coeff: 0.182D+01 Gap= 0.533 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=3.09D-04 DE=-4.73D-06 OVMax= 9.24D-04 Cycle 8 Pass 1 IDiag 1: E= -278.717319371329 Delta-E= -0.000001309504 Rises=F Damp=F DIIS: error= 7.43D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -278.717319371329 IErMin= 8 ErrMin= 7.43D-06 ErrMax= 7.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-09 BMatP= 2.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-03-0.910D-03-0.507D-02-0.131D-01 0.587D-01 0.225D+00 Coeff-Com: -0.698D+00 0.143D+01 Coeff: 0.137D-03-0.910D-03-0.507D-02-0.131D-01 0.587D-01 0.225D+00 Coeff: -0.698D+00 0.143D+01 Gap= 0.533 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=3.17D-05 DE=-1.31D-06 OVMax= 9.76D-05 Cycle 9 Pass 1 IDiag 1: E= -278.717319389126 Delta-E= -0.000000017797 Rises=F Damp=F DIIS: error= 6.54D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -278.717319389126 IErMin= 9 ErrMin= 6.54D-07 ErrMax= 6.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-11 BMatP= 5.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-04 0.230D-03 0.127D-02 0.306D-02-0.155D-01-0.533D-01 Coeff-Com: 0.174D+00-0.438D+00 0.133D+01 Coeff: -0.326D-04 0.230D-03 0.127D-02 0.306D-02-0.155D-01-0.533D-01 Coeff: 0.174D+00-0.438D+00 0.133D+01 Gap= 0.533 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=2.39D-06 DE=-1.78D-08 OVMax= 7.97D-06 Cycle 10 Pass 1 IDiag 1: E= -278.717319389291 Delta-E= -0.000000000165 Rises=F Damp=F DIIS: error= 5.35D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -278.717319389291 IErMin=10 ErrMin= 5.35D-08 ErrMax= 5.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-13 BMatP= 5.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-05-0.407D-04-0.228D-03-0.525D-03 0.285D-02 0.905D-02 Coeff-Com: -0.310D-01 0.826D-01-0.318D+00 0.126D+01 Coeff: 0.567D-05-0.407D-04-0.228D-03-0.525D-03 0.285D-02 0.905D-02 Coeff: -0.310D-01 0.826D-01-0.318D+00 0.126D+01 Gap= 0.533 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=2.40D-07 DE=-1.65D-10 OVMax= 7.17D-07 Cycle 11 Pass 1 IDiag 1: E= -278.717319389288 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 7.66D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -278.717319389291 IErMin=11 ErrMin= 7.66D-09 ErrMax= 7.66D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-14 BMatP= 5.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.891D-06 0.638D-05 0.365D-04 0.704D-04-0.446D-03-0.129D-02 Coeff-Com: 0.464D-02-0.129D-01 0.545D-01-0.301D+00 0.126D+01 Coeff: -0.891D-06 0.638D-05 0.365D-04 0.704D-04-0.446D-03-0.129D-02 Coeff: 0.464D-02-0.129D-01 0.545D-01-0.301D+00 0.126D+01 Gap= 0.533 Goal= None Shift= 0.000 RMSDP=3.52D-09 MaxDP=4.37D-08 DE= 2.33D-12 OVMax= 5.81D-08 SCF Done: E(RHF) = -278.717319389 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0013 KE= 2.783547094860D+02 PE=-1.075797213163D+03 EE= 3.066174577640D+02 Leave Link 502 at Tue Nov 3 22:45:20 2020, MaxMem= 33554432 cpu: 328.9 (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 1.10D-04 Largest core mixing into a valence orbital is 5.18D-05 Range of M.O.s used for correlation: 7 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 6 NFV= 0 NROrb= 93 NOA= 15 NOB= 15 NVA= 78 NVB= 78 Leave Link 801 at Tue Nov 3 22:45:25 2020, MaxMem= 33554432 cpu: 5.0 (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= 33160523 LASXX= 1383624 LTotXX= 1383624 LenRXX= 2820497 LTotAB= 1436873 MaxLAS= 4519800 LenRXY= 0 NonZer= 4204121 LenScr= 6815744 LnRSAI= 4519800 LnScr1= 7208960 LExtra= 0 Total= 21365001 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 = 0.4193882719D-01 E2= -0.1167736652D+00 alpha-beta T2 = 0.2114392734D+00 E2= -0.6169719519D+00 beta-beta T2 = 0.4193882719D-01 E2= -0.1167736652D+00 ANorm= 0.1138119909D+01 E2 = -0.8505192823D+00 EUMP2 = -0.27956783867157D+03 Leave Link 804 at Tue Nov 3 22:50:42 2020, MaxMem= 33554432 cpu: 316.9 (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=15478078. 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= 4950 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)= 0.22546701D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.6401703D+00 conv= 1.00D-05. RLE energy= -0.8409802095 E3= -0.13073857D-01 EUMP3= -0.27958091253D+03 E4(DQ)= 0.83347755D-03 UMP4(DQ)= -0.27958007905D+03 E4(SDQ)= -0.92565996D-02 UMP4(SDQ)= -0.27959016913D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.84087205 E(Corr)= -279.55819143 NORM(A)= 0.11364765D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 5.7992110D-01 conv= 1.00D-05. RLE energy= -0.8715366839 DE(Corr)= -0.86935479 E(CORR)= -279.58667417 Delta=-2.85D-02 NORM(A)= 0.11504845D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 1.6389562D-01 conv= 1.00D-05. RLE energy= -0.8732388925 DE(Corr)= -0.87052017 E(CORR)= -279.58783956 Delta=-1.17D-03 NORM(A)= 0.11543766D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 7.0775535D-02 conv= 1.00D-05. RLE energy= -0.8736375545 DE(Corr)= -0.87334495 E(CORR)= -279.59066433 Delta=-2.82D-03 NORM(A)= 0.11560517D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 1.9859842D-02 conv= 1.00D-05. RLE energy= -0.8738547504 DE(Corr)= -0.87375875 E(CORR)= -279.59107814 Delta=-4.14D-04 NORM(A)= 0.11566753D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0874329D-02 conv= 1.00D-05. RLE energy= -0.8737996587 DE(Corr)= -0.87381520 E(CORR)= -279.59113459 Delta=-5.64D-05 NORM(A)= 0.11567300D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 2.5693764D-03 conv= 1.00D-05. RLE energy= -0.8738090653 DE(Corr)= -0.87382216 E(CORR)= -279.59114155 Delta=-6.96D-06 NORM(A)= 0.11567523D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 1.1274413D-03 conv= 1.00D-05. RLE energy= -0.8738147928 DE(Corr)= -0.87381649 E(CORR)= -279.59113588 Delta= 5.68D-06 NORM(A)= 0.11567583D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 3.7292834D-04 conv= 1.00D-05. RLE energy= -0.8738187953 DE(Corr)= -0.87381897 E(CORR)= -279.59113836 Delta=-2.49D-06 NORM(A)= 0.11567607D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 1.3395099D-04 conv= 1.00D-05. RLE energy= -0.8738191027 DE(Corr)= -0.87381886 E(CORR)= -279.59113825 Delta= 1.17D-07 NORM(A)= 0.11567620D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 5.7706843D-05 conv= 1.00D-05. RLE energy= -0.8738196612 DE(Corr)= -0.87381957 E(CORR)= -279.59113895 Delta=-7.07D-07 NORM(A)= 0.11567627D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 1.9362257D-05 conv= 1.00D-05. RLE energy= -0.8738198299 DE(Corr)= -0.87381972 E(CORR)= -279.59113911 Delta=-1.59D-07 NORM(A)= 0.11567632D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 1.1894979D-05 conv= 1.00D-05. RLE energy= -0.8738198837 DE(Corr)= -0.87381985 E(CORR)= -279.59113924 Delta=-1.23D-07 NORM(A)= 0.11567634D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 4.5173819D-06 conv= 1.00D-05. RLE energy= -0.8738199286 DE(Corr)= -0.87381991 E(CORR)= -279.59113930 Delta=-6.04D-08 NORM(A)= 0.11567636D+01 CI/CC converged in 14 iterations to DelEn=-6.04D-08 Conv= 1.00D-07 ErrA1= 4.52D-06 Conv= 1.00D-05 Largest amplitude= 8.34D-02 IPart= 1 IA= 5 10.06% done. IPart= 1 IA= 10 21.88% done. IPart= 1 IA= 14 30.74% done. IPart= 1 IA= 19 41.06% done. IPart= 1 IA= 24 50.55% done. IPart= 1 IA= 30 60.84% done. IPart= 1 IA= 37 71.33% done. IPart= 1 IA= 44 80.19% done. IPart= 1 IA= 54 90.01% done. Time for triples= 362.27 seconds. T4(CCSD)= -0.40991055D-01 T5(CCSD)= 0.16669188D-02 CCSD(T)= -0.27963046343D+03 Discarding MO integrals. Leave Link 913 at Wed Nov 4 05:06:47 2020, MaxMem= 33554432 cpu: 22564.0 (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 (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') (E') (E') (A1') (A2') (E') (E') (A2") (A1') (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (E') (E') (A1') (A2') (A1') (E') (E') (A1') (E") (E") (A2") (E') (E') (A2") (A1") (E") (E") (A2') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (E') (E') (E") (E") (A1') (A2') (E") (E") (E') (E') (A2") (A1") (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -15.58794 -15.58794 -15.58790 -11.34352 -11.34352 Alpha occ. eigenvalues -- -11.34351 -1.36405 -1.21584 -1.21584 -0.93034 Alpha occ. eigenvalues -- -0.93034 -0.75983 -0.74273 -0.61192 -0.61192 Alpha occ. eigenvalues -- -0.60813 -0.57435 -0.43666 -0.43666 -0.43544 Alpha occ. eigenvalues -- -0.43544 Alpha virt. eigenvalues -- 0.09798 0.09798 0.20525 0.22144 0.22144 Alpha virt. eigenvalues -- 0.31071 0.38389 0.38389 0.39783 0.45294 Alpha virt. eigenvalues -- 0.53884 0.53884 0.63827 0.69420 0.69420 Alpha virt. eigenvalues -- 0.70162 0.71408 0.71408 0.75493 0.75493 Alpha virt. eigenvalues -- 0.91532 0.91532 0.91745 0.94643 0.97023 Alpha virt. eigenvalues -- 1.04454 1.04454 1.05833 1.07508 1.07508 Alpha virt. eigenvalues -- 1.10349 1.16657 1.16657 1.20731 1.23670 Alpha virt. eigenvalues -- 1.31016 1.31016 1.32114 1.37102 1.37102 Alpha virt. eigenvalues -- 1.53105 1.53565 1.53565 1.63804 1.72438 Alpha virt. eigenvalues -- 1.72438 1.77403 1.79367 1.79367 1.90141 Alpha virt. eigenvalues -- 1.92982 1.92982 1.99833 1.99833 2.04583 Alpha virt. eigenvalues -- 2.16873 2.16873 2.39645 2.39645 2.41575 Alpha virt. eigenvalues -- 2.41575 2.47070 2.51340 2.53956 2.53956 Alpha virt. eigenvalues -- 2.56590 2.56590 2.67385 2.94809 2.95306 Alpha virt. eigenvalues -- 2.95306 3.03365 3.10946 3.10946 3.25618 Alpha virt. eigenvalues -- 3.27445 3.27445 3.57941 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (E')--O (E')--O Eigenvalues -- -15.58794 -15.58794 -15.58790 -11.34352 -11.34352 1 1 C 1S 0.00000 -0.00007 0.00014 0.00000 0.81427 2 2S 0.00000 0.00005 0.00028 0.00000 0.01415 3 3S 0.00000 -0.00177 0.00295 0.00000 -0.00343 4 4PX -0.00002 0.00000 0.00000 0.00012 0.00000 5 4PY 0.00000 -0.00004 0.00002 0.00000 -0.00030 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00157 0.00000 0.00000 -0.00016 0.00000 8 5PY 0.00000 0.00162 -0.00141 0.00000 0.00037 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 -0.00017 0.00024 0.00000 -0.00066 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00030 -0.00061 0.00000 0.00014 14 6D-2 0.00063 0.00000 0.00000 -0.00019 0.00000 15 2 C 1S 0.00006 0.00003 0.00014 0.70518 -0.40713 16 2S -0.00004 -0.00002 0.00028 0.01226 -0.00708 17 3S 0.00153 0.00088 0.00295 -0.00297 0.00171 18 4PX 0.00003 0.00003 0.00002 -0.00019 0.00018 19 4PY -0.00003 0.00001 -0.00001 0.00018 0.00002 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5PX -0.00082 -0.00138 -0.00122 0.00024 -0.00023 22 5PY 0.00138 -0.00078 0.00070 -0.00023 -0.00003 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 6D 0 0.00015 0.00009 0.00024 -0.00057 0.00033 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00040 -0.00040 0.00030 -0.00014 -0.00011 28 6D-2 -0.00007 -0.00040 -0.00053 0.00006 -0.00014 29 3 C 1S -0.00006 0.00003 0.00014 -0.70518 -0.40713 30 2S 0.00004 -0.00002 0.00028 -0.01226 -0.00708 31 3S -0.00153 0.00088 0.00295 0.00297 0.00171 32 4PX 0.00003 -0.00003 -0.00002 -0.00019 -0.00018 33 4PY 0.00003 0.00001 -0.00001 -0.00018 0.00002 34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5PX -0.00082 0.00138 0.00122 0.00024 0.00023 36 5PY -0.00138 -0.00078 0.00070 0.00023 -0.00003 37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 6D 0 -0.00015 0.00009 0.00024 0.00057 0.00033 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+2 -0.00040 -0.00040 0.00030 0.00014 -0.00011 42 6D-2 -0.00007 0.00040 0.00053 0.00006 0.00014 43 4 N 1S 0.70519 -0.40714 0.57580 -0.00020 -0.00012 44 2S 0.01218 -0.00703 0.00999 0.00013 0.00007 45 3S -0.00595 0.00344 -0.00556 -0.00013 -0.00008 46 4PX -0.00145 0.00077 -0.00106 -0.00001 -0.00007 47 4PY -0.00077 0.00056 -0.00061 -0.00007 0.00007 48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5PX 0.00147 -0.00059 0.00179 0.00019 0.00059 50 5PY 0.00059 -0.00078 0.00104 0.00059 -0.00049 51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 6D 0 -0.00018 0.00010 -0.00023 0.00024 0.00014 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D+2 0.00005 0.00009 -0.00014 0.00005 -0.00004 56 6D-2 -0.00003 -0.00005 -0.00024 0.00001 0.00005 57 5 N 1S 0.00000 0.81429 0.57580 0.00000 0.00023 58 2S 0.00000 0.01406 0.00999 0.00000 -0.00015 59 3S 0.00000 -0.00688 -0.00556 0.00000 0.00015 60 4PX -0.00012 0.00000 0.00000 0.00011 0.00000 61 4PY 0.00000 0.00189 0.00122 0.00000 -0.00005 62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 5PX 0.00044 0.00000 0.00000 -0.00083 0.00000 64 5PY 0.00000 -0.00181 -0.00207 0.00000 0.00053 65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6D 0 0.00000 -0.00020 -0.00023 0.00000 -0.00027 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 0.00028 0.00000 0.00004 70 6D-2 -0.00012 0.00000 0.00000 -0.00007 0.00000 71 6 N 1S -0.70519 -0.40714 0.57580 0.00020 -0.00012 72 2S -0.01218 -0.00703 0.00999 -0.00013 0.00007 73 3S 0.00595 0.00344 -0.00556 0.00013 -0.00008 74 4PX -0.00145 -0.00077 0.00106 -0.00001 0.00007 75 4PY 0.00077 0.00056 -0.00061 0.00007 0.00007 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5PX 0.00147 0.00059 -0.00179 0.00019 -0.00059 78 5PY -0.00059 -0.00078 0.00104 -0.00059 -0.00049 79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6D 0 0.00018 0.00010 -0.00023 -0.00024 0.00014 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 83 6D+2 -0.00005 0.00009 -0.00014 -0.00005 -0.00004 84 6D-2 -0.00003 0.00005 0.00024 0.00001 -0.00005 85 7 H 1S 0.00000 0.00000 -0.00027 0.00034 0.00020 86 2S -0.00047 0.00027 0.00022 -0.00070 -0.00040 87 3PX -0.00003 -0.00015 -0.00014 0.00021 0.00011 88 3PY 0.00015 0.00020 -0.00008 0.00011 0.00008 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 8 H 1S 0.00000 0.00000 -0.00027 0.00000 -0.00040 91 2S 0.00000 -0.00054 0.00022 0.00000 0.00080 92 3PX -0.00029 0.00000 0.00000 0.00002 0.00000 93 3PY 0.00000 -0.00006 0.00016 0.00000 0.00028 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 -0.00027 -0.00034 0.00020 96 2S 0.00047 0.00027 0.00022 0.00070 -0.00040 97 3PX -0.00003 0.00015 0.00014 0.00021 -0.00011 98 3PY -0.00015 0.00020 -0.00008 -0.00011 0.00008 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1')--O (A1')--O (E')--O (E')--O (E')--O Eigenvalues -- -11.34351 -1.36405 -1.21584 -1.21584 -0.93034 1 1 C 1S 0.57577 -0.08334 0.00000 0.09356 -0.12445 2 2S 0.01036 0.16726 0.00000 -0.19174 0.27104 3 3S -0.00020 0.03974 0.00000 -0.10043 0.18849 4 4PX 0.00000 0.00000 0.17325 0.00000 0.00000 5 4PY -0.00043 -0.07692 0.00000 0.05629 0.05419 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.01352 0.00000 0.00000 8 5PY -0.00199 0.00141 0.00000 0.02927 -0.02434 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 -0.00067 -0.01146 0.00000 0.01158 -0.00896 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00000 92 3PX 0.00000 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 0.00006 0.00000 0.00000 0.00027 -0.00003 96 2S 0.00002 0.00000 0.00000 0.00010 -0.00003 97 3PX 0.00001 0.00000 0.00000 0.00003 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 71 72 73 74 75 71 6 N 1S 2.07754 72 2S -0.03242 0.38604 73 3S -0.03805 0.32172 0.44191 74 4PX 0.00000 0.00000 0.00000 0.55866 75 4PY 0.00000 0.00000 0.00000 0.00000 0.46662 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5PX 0.00000 0.00000 0.00000 0.20396 0.00000 78 5PY 0.00000 0.00000 0.00000 0.00000 0.13921 79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00001 -0.00055 -0.00534 -0.00035 -0.00075 86 2S 0.00014 -0.00175 -0.00520 -0.00063 -0.00173 87 3PX 0.00000 0.00000 -0.00005 0.00001 -0.00004 88 3PY 0.00000 0.00003 0.00008 -0.00004 0.00013 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 8 H 1S 0.00001 -0.00055 -0.00534 -0.00017 -0.00093 91 2S 0.00014 -0.00175 -0.00520 -0.00052 -0.00183 92 3PX 0.00000 0.00002 0.00007 0.00006 -0.00001 93 3PY 0.00000 0.00001 -0.00004 -0.00002 0.00003 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00001 -0.00002 0.00000 0.00000 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 76 77 78 79 80 76 4PZ 0.39011 77 5PX 0.00000 0.28623 78 5PY 0.00000 0.00000 0.16563 79 5PZ 0.15404 0.00000 0.00000 0.22501 80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00108 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 -0.00447 -0.00306 0.00000 0.00006 86 2S 0.00000 -0.00249 -0.00312 0.00000 0.00002 87 3PX 0.00000 -0.00001 -0.00027 0.00000 0.00000 88 3PY 0.00000 -0.00036 0.00071 0.00000 0.00001 89 3PZ 0.00002 0.00000 0.00000 0.00024 0.00000 90 8 H 1S 0.00000 0.00139 -0.00892 0.00000 0.00006 91 2S 0.00000 -0.00001 -0.00560 0.00000 0.00002 92 3PX 0.00000 0.00023 -0.00013 0.00000 0.00001 93 3PY 0.00000 -0.00002 -0.00002 0.00000 0.00000 94 3PZ 0.00002 0.00000 0.00000 0.00024 0.00000 95 9 H 1S 0.00000 -0.00002 -0.00001 0.00000 0.00000 96 2S 0.00000 -0.00015 -0.00005 0.00000 0.00000 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 81 82 83 84 85 81 6D+1 0.00173 82 6D-1 0.00000 0.00098 83 6D+2 0.00000 0.00000 0.00295 84 6D-2 0.00000 0.00000 0.00000 0.00184 85 7 H 1S 0.00000 0.00000 -0.00002 0.00025 0.38913 86 2S 0.00000 0.00000 -0.00005 0.00012 0.06740 87 3PX 0.00000 0.00000 0.00001 0.00001 0.00000 88 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 8 H 1S 0.00000 0.00000 0.00010 0.00013 0.00000 91 2S 0.00000 0.00000 0.00006 0.00002 -0.00003 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00003 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 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 86 87 88 89 90 86 2S 0.02641 87 3PX 0.00000 0.00224 88 3PY 0.00000 0.00000 0.00095 89 3PZ 0.00000 0.00000 0.00000 0.00025 90 8 H 1S -0.00003 0.00000 0.00000 0.00000 0.38913 91 2S -0.00015 0.00000 0.00000 0.00000 0.06740 92 3PX 0.00000 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 -0.00003 0.00000 0.00000 0.00000 0.00000 96 2S -0.00015 0.00000 0.00000 0.00000 -0.00003 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 91 92 93 94 95 91 2S 0.02641 92 3PX 0.00000 0.00031 93 3PY 0.00000 0.00000 0.00288 94 3PZ 0.00000 0.00000 0.00000 0.00025 95 9 H 1S -0.00003 0.00000 0.00000 0.00000 0.38913 96 2S -0.00015 0.00000 0.00000 0.00000 0.06740 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 96 97 98 99 96 2S 0.02641 97 3PX 0.00000 0.00224 98 3PY 0.00000 0.00000 0.00095 99 3PZ 0.00000 0.00000 0.00000 0.00025 Gross orbital populations: 1 1 1 C 1S 1.99857 2 2S 0.70018 3 3S 0.34065 4 4PX 0.72508 5 4PY 0.75344 6 4PZ 0.44085 7 5PX 0.08312 8 5PY 0.17907 9 5PZ 0.32439 10 6D 0 0.00626 11 6D+1 0.02895 12 6D-1 0.00970 13 6D+2 0.06415 14 6D-2 0.04336 15 2 C 1S 1.99857 16 2S 0.70018 17 3S 0.34065 18 4PX 0.74635 19 4PY 0.73217 20 4PZ 0.44085 21 5PX 0.15508 22 5PY 0.10711 23 5PZ 0.32439 24 6D 0 0.00626 25 6D+1 0.01451 26 6D-1 0.02414 27 6D+2 0.04856 28 6D-2 0.05895 29 3 C 1S 1.99857 30 2S 0.70018 31 3S 0.34065 32 4PX 0.74635 33 4PY 0.73217 34 4PZ 0.44085 35 5PX 0.15508 36 5PY 0.10711 37 5PZ 0.32439 38 6D 0 0.00626 39 6D+1 0.01451 40 6D-1 0.02414 41 6D+2 0.04856 42 6D-2 0.05895 43 4 N 1S 1.99892 44 2S 0.77674 45 3S 0.78299 46 4PX 0.88939 47 4PY 0.78687 48 4PZ 0.63272 49 5PX 0.53829 50 5PY 0.36966 51 5PZ 0.54747 52 6D 0 0.00542 53 6D+1 0.00682 54 6D-1 0.00536 55 6D+2 0.01758 56 6D-2 0.01034 57 5 N 1S 1.99892 58 2S 0.77674 59 3S 0.78299 60 4PX 0.73561 61 4PY 0.94065 62 4PZ 0.63272 63 5PX 0.28535 64 5PY 0.62260 65 5PZ 0.54747 66 6D 0 0.00542 67 6D+1 0.00463 68 6D-1 0.00755 69 6D+2 0.00672 70 6D-2 0.02120 71 6 N 1S 1.99892 72 2S 0.77674 73 3S 0.78299 74 4PX 0.88939 75 4PY 0.78687 76 4PZ 0.63272 77 5PX 0.53829 78 5PY 0.36966 79 5PZ 0.54747 80 6D 0 0.00542 81 6D+1 0.00682 82 6D-1 0.00536 83 6D+2 0.01758 84 6D-2 0.01034 85 7 H 1S 0.76473 86 2S 0.13859 87 3PX 0.01878 88 3PY 0.00780 89 3PZ 0.00373 90 8 H 1S 0.76473 91 2S 0.13859 92 3PX 0.00232 93 3PY 0.02426 94 3PZ 0.00373 95 9 H 1S 0.76473 96 2S 0.13859 97 3PX 0.01878 98 3PY 0.00780 99 3PZ 0.00373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.389578 -0.089253 -0.089253 0.532781 -0.016199 0.532781 2 C -0.089253 4.389578 -0.089253 0.532781 0.532781 -0.016199 3 C -0.089253 -0.089253 4.389578 -0.016199 0.532781 0.532781 4 N 0.532781 0.532781 -0.016199 6.503235 -0.063464 -0.063464 5 N -0.016199 0.532781 0.532781 -0.063464 6.503235 -0.063464 6 N 0.532781 -0.016199 0.532781 -0.063464 -0.063464 6.503235 7 H 0.003155 0.003155 0.431033 -0.000249 -0.028416 -0.028416 8 H 0.431033 0.003155 0.003155 -0.028416 -0.000249 -0.028416 9 H 0.003155 0.431033 0.003155 -0.028416 -0.028416 -0.000249 7 8 9 1 C 0.003155 0.431033 0.003155 2 C 0.003155 0.003155 0.431033 3 C 0.431033 0.003155 0.003155 4 N -0.000249 -0.028416 -0.028416 5 N -0.028416 -0.000249 -0.028416 6 N -0.028416 -0.028416 -0.000249 7 H 0.553778 -0.000204 -0.000204 8 H -0.000204 0.553778 -0.000204 9 H -0.000204 -0.000204 0.553778 Mulliken charges: 1 1 C 0.302222 2 C 0.302222 3 C 0.302222 4 N -0.368588 5 N -0.368588 6 N -0.368588 7 H 0.066367 8 H 0.066367 9 H 0.066367 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.368588 2 C 0.368588 3 C 0.368588 4 N -0.368588 5 N -0.368588 6 N -0.368588 Electronic spatial extent (au): = 385.8194 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7043 YY= -34.7043 ZZ= -34.1069 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1992 YY= -0.1992 ZZ= 0.3983 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 16.8545 ZZZ= 0.0000 XYY= 0.0000 XXY= -16.8545 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -233.1413 YYYY= -233.1413 ZZZZ= -32.0463 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.7138 XXZZ= -45.9930 YYZZ= -45.9930 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.121077265237D+02 E-N=-1.075797213506D+03 KE= 2.783547094860D+02 Symmetry A1 KE= 1.765402979743D+02 Symmetry A2 KE= 2.747297182901D+00 Symmetry B1 KE= 9.405655354916D+01 Symmetry B2 KE= 5.010560779604D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -15.587938 22.125262 2 (E')--O -15.587938 22.125262 3 (A1')--O -15.587897 22.126016 4 (E')--O -11.343516 16.029589 5 (E')--O -11.343516 16.029589 6 (A1')--O -11.343513 16.027792 7 (A1')--O -1.364052 1.800281 8 (E')--O -1.215837 2.063936 9 (E')--O -1.215837 2.063936 10 (E')--O -0.930336 1.732150 11 (E')--O -0.930336 1.732150 12 (A1')--O -0.759828 1.080607 13 (A2')--O -0.742730 1.757066 14 (E')--O -0.611917 1.404903 15 (E')--O -0.611917 1.404903 16 (A2")--O -0.608129 1.131632 17 (A1')--O -0.574355 1.964244 18 (E')--O -0.436660 1.915369 19 (E')--O -0.436660 1.915369 20 (E")--O -0.435442 1.373649 21 (E")--O -0.435442 1.373649 22 (E")--V 0.097980 1.434427 23 (E")--V 0.097980 1.434427 24 (A1')--V 0.205251 0.655150 25 (E')--V 0.221439 0.606056 26 (E')--V 0.221439 0.606056 27 (A2")--V 0.310709 1.671225 28 (E')--V 0.383890 1.437921 29 (E')--V 0.383890 1.437921 30 (A1')--V 0.397832 1.345366 31 (A2')--V 0.452944 0.748635 32 (E')--V 0.538843 2.031793 33 (E')--V 0.538843 2.031793 34 (A2")--V 0.638269 2.054974 35 (E')--V 0.694201 1.935180 36 (E')--V 0.694201 1.935180 37 (A1')--V 0.701616 1.779905 38 (E")--V 0.714079 1.959173 39 (E")--V 0.714079 1.959173 40 (E')--V 0.754932 2.414041 41 (E')--V 0.754932 2.414041 42 (E')--V 0.915316 1.868847 43 (E')--V 0.915316 1.868847 44 (A1')--V 0.917452 3.746971 45 (A2')--V 0.946426 3.367029 46 (A1')--V 0.970229 2.347251 47 (E')--V 1.044541 2.270500 48 (E')--V 1.044541 2.270500 49 (A1')--V 1.058325 2.074505 50 (E")--V 1.075084 2.860745 51 (E")--V 1.075084 2.860745 52 (A2")--V 1.103494 1.816546 53 (E')--V 1.166574 2.632593 54 (E')--V 1.166574 2.632593 55 (A2")--V 1.207310 2.947667 56 (A1")--V 1.236696 2.001654 57 (E")--V 1.310160 1.925461 58 (E")--V 1.310160 1.925461 59 (A2')--V 1.321136 2.298637 60 (E')--V 1.371019 2.417507 61 (E')--V 1.371019 2.417507 62 (A1')--V 1.531047 2.484735 63 (E")--V 1.535646 2.455502 64 (E")--V 1.535646 2.455502 65 (A1')--V 1.638039 2.444280 66 (E')--V 1.724379 2.739133 67 (E')--V 1.724379 2.739133 68 (A2')--V 1.774028 2.978616 69 (E')--V 1.793671 2.809743 70 (E')--V 1.793671 2.809743 71 (A2")--V 1.901408 2.492385 72 (E')--V 1.929816 3.118014 73 (E')--V 1.929816 3.118014 74 (E")--V 1.998331 2.556779 75 (E")--V 1.998331 2.556779 76 (A1')--V 2.045827 3.448951 77 (E')--V 2.168728 3.662143 78 (E')--V 2.168728 3.662143 79 (E')--V 2.396446 3.959442 80 (E')--V 2.396446 3.959442 81 (E")--V 2.415753 3.286941 82 (E")--V 2.415753 3.286941 83 (A1')--V 2.470696 3.957905 84 (A2')--V 2.513395 3.847761 85 (E")--V 2.539564 3.425905 86 (E")--V 2.539564 3.425905 87 (E')--V 2.565903 3.915647 88 (E')--V 2.565903 3.915647 89 (A2")--V 2.673848 3.542787 90 (A1")--V 2.948088 3.831153 91 (E')--V 2.953064 4.679693 92 (E')--V 2.953064 4.679693 93 (A1')--V 3.033653 4.459043 94 (E')--V 3.109459 4.445785 95 (E')--V 3.109459 4.445785 96 (A2')--V 3.256176 4.936040 97 (E')--V 3.274451 4.777966 98 (E')--V 3.274451 4.777966 99 (A1')--V 3.579410 4.818099 Total kinetic energy from orbitals= 2.783547094860D+02 Leave Link 601 at Wed Nov 4 05:07:00 2020, MaxMem= 33554432 cpu: 12.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\RCCSD(T)-FC\CC-pVDZ\C3H3N3\LOOS\04-Nov-2020\0 \\#p CCSD(T)/cc-pvdz pop=full unit=au\\triazine\\0,1\C,0,0.,-1.1187585 773,-0.6459155688\C,0,0.,0.,1.2918311323\C,0,0.,1.1187585773,-0.645915 5688\N,0,0.,-1.1886628919,0.6862748403\N,0,0.,1.1886628919,0.686274840 3\N,0,0.,0.,-1.3725496805\H,0,0.,2.054777691,-1.1863264528\H,0,0.,-2.0 54777691,-1.1863264528\H,0,0.,0.,2.3726529056\\Version=ES64L-G09RevD.0 1\State=1-A1'\HF=-278.7173194\MP2=-279.5678387\MP3=-279.5809125\MP4D=- 279.6026258\MP4DQ=-279.5800791\MP4SDQ=-279.5901691\CCSD=-279.5911393\C CSD(T)=-279.6304634\RMSD=3.518e-09\PG=D03H [3C2(N1.C1H1)]\\@ The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 6 hours 28 minutes 28.2 seconds. File lengths (MBytes): RWF= 202 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 4 05:07:01 2020.