Entering Gaussian System, Link 0=g09 Input=N2H4.inp Output=N2H4.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192965.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192966. 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 27-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVTZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 04:06:52 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 AA H 1 AH4 2 H4AA H 1 AH5 2 H5AA 3 H4AH5 1 H 2 AH4 1 H4AA 3 H4AAH7 0 H 2 AH5 1 H5AA 5 H4AH5 1 Variables: AA 1.43688 AH4 1.01893 AH5 1.01495 H4AA 111.61362 H5AA 106.79854 H4AH5 106.6473 H4AAH7 27.66512 NAtoms= 6 NQM= 6 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 IAtWgt= 14 14 1 1 1 1 AtmWgt= 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 2 2 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Mar 27 04:06:53 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.436877 3 1 0 0.947289 0.000000 -0.375319 4 1 0 -0.428970 0.871819 -0.293328 5 1 0 0.838991 0.439829 1.812196 6 1 0 0.024859 -0.971321 1.730205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.436877 0.000000 3 H 1.018931 2.044849 0.000000 4 H 1.014950 1.984362 1.631220 0.000000 5 H 2.044849 1.018931 2.233920 2.495510 0.000000 6 H 1.984362 1.014950 2.495510 2.774493 1.631220 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2[X(H4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.718439 -0.079081 2 7 0 0.000000 -0.718439 -0.079081 3 1 0 0.226483 1.093757 0.840735 4 1 0 -0.949095 1.011767 -0.287171 5 1 0 -0.226483 -1.093757 0.840735 6 1 0 0.949095 -1.011767 -0.287171 --------------------------------------------------------------------- Rotational constants (GHZ): 143.2866596 24.3216295 24.2396954 Leave Link 202 at Wed Mar 27 04:06:53 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 6 primitive shells out of 84 were deleted. AO basis set (Overlap normalization): Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 1.357652065013 -0.149440791602 0.1142000000D+05 0.5345638595D-03 0.1712000000D+04 0.4134356596D-02 0.3893000000D+03 0.2123353578D-01 0.1100000000D+03 0.8250062241D-01 0.3557000000D+02 0.2381388709D+00 0.1254000000D+02 0.4425515469D+00 0.4644000000D+01 0.3537574220D+00 Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 1.357652065013 -0.149440791602 0.3893000000D+03 -0.4898673501D-04 0.1100000000D+03 -0.1195273230D-02 0.3557000000D+02 -0.1034907144D-01 0.1254000000D+02 -0.6486801896D-01 0.4644000000D+01 -0.1715524774D+00 0.5118000000D+00 0.1072895678D+01 Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.357652065013 -0.149440791602 0.1293000000D+01 0.1000000000D+01 Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 1.357652065013 -0.149440791602 0.1787000000D+00 0.1000000000D+01 Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 1.357652065013 -0.149440791602 0.2663000000D+02 0.3980721230D-01 0.5948000000D+01 0.2490026605D+00 0.1742000000D+01 0.8104797267D+00 Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 1.357652065013 -0.149440791602 0.5550000000D+00 0.1000000000D+01 Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 1.357652065013 -0.149440791602 0.1725000000D+00 0.1000000000D+01 Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 1.357652065013 -0.149440791602 0.1654000000D+01 0.1000000000D+01 Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 1.357652065013 -0.149440791602 0.4690000000D+00 0.1000000000D+01 Atom N1 Shell 10 F 1 bf 24 - 30 0.000000000000 1.357652065013 -0.149440791602 0.1093000000D+01 0.1000000000D+01 Atom N2 Shell 11 S 7 bf 31 - 31 0.000000000000 -1.357652065013 -0.149440791602 0.1142000000D+05 0.5345638595D-03 0.1712000000D+04 0.4134356596D-02 0.3893000000D+03 0.2123353578D-01 0.1100000000D+03 0.8250062241D-01 0.3557000000D+02 0.2381388709D+00 0.1254000000D+02 0.4425515469D+00 0.4644000000D+01 0.3537574220D+00 Atom N2 Shell 12 S 6 bf 32 - 32 0.000000000000 -1.357652065013 -0.149440791602 0.3893000000D+03 -0.4898673501D-04 0.1100000000D+03 -0.1195273230D-02 0.3557000000D+02 -0.1034907144D-01 0.1254000000D+02 -0.6486801896D-01 0.4644000000D+01 -0.1715524774D+00 0.5118000000D+00 0.1072895678D+01 Atom N2 Shell 13 S 1 bf 33 - 33 0.000000000000 -1.357652065013 -0.149440791602 0.1293000000D+01 0.1000000000D+01 Atom N2 Shell 14 S 1 bf 34 - 34 0.000000000000 -1.357652065013 -0.149440791602 0.1787000000D+00 0.1000000000D+01 Atom N2 Shell 15 P 3 bf 35 - 37 0.000000000000 -1.357652065013 -0.149440791602 0.2663000000D+02 0.3980721230D-01 0.5948000000D+01 0.2490026605D+00 0.1742000000D+01 0.8104797267D+00 Atom N2 Shell 16 P 1 bf 38 - 40 0.000000000000 -1.357652065013 -0.149440791602 0.5550000000D+00 0.1000000000D+01 Atom N2 Shell 17 P 1 bf 41 - 43 0.000000000000 -1.357652065013 -0.149440791602 0.1725000000D+00 0.1000000000D+01 Atom N2 Shell 18 D 1 bf 44 - 48 0.000000000000 -1.357652065013 -0.149440791602 0.1654000000D+01 0.1000000000D+01 Atom N2 Shell 19 D 1 bf 49 - 53 0.000000000000 -1.357652065013 -0.149440791602 0.4690000000D+00 0.1000000000D+01 Atom N2 Shell 20 F 1 bf 54 - 60 0.000000000000 -1.357652065013 -0.149440791602 0.1093000000D+01 0.1000000000D+01 Atom H3 Shell 21 S 3 bf 61 - 61 0.427990445146 2.066901491959 1.588759742658 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H3 Shell 22 S 1 bf 62 - 62 0.427990445146 2.066901491959 1.588759742658 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 23 S 1 bf 63 - 63 0.427990445146 2.066901491959 1.588759742658 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 24 P 1 bf 64 - 66 0.427990445146 2.066901491959 1.588759742658 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 25 P 1 bf 67 - 69 0.427990445146 2.066901491959 1.588759742658 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 26 D 1 bf 70 - 74 0.427990445146 2.066901491959 1.588759742658 0.1057000000D+01 0.1000000000D+01 Atom H4 Shell 27 S 3 bf 75 - 75 -1.793529597451 1.911962076662 -0.542674201445 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H4 Shell 28 S 1 bf 76 - 76 -1.793529597451 1.911962076662 -0.542674201445 0.3258000000D+00 0.1000000000D+01 Atom H4 Shell 29 S 1 bf 77 - 77 -1.793529597451 1.911962076662 -0.542674201445 0.1027000000D+00 0.1000000000D+01 Atom H4 Shell 30 P 1 bf 78 - 80 -1.793529597451 1.911962076662 -0.542674201445 0.1407000000D+01 0.1000000000D+01 Atom H4 Shell 31 P 1 bf 81 - 83 -1.793529597451 1.911962076662 -0.542674201445 0.3880000000D+00 0.1000000000D+01 Atom H4 Shell 32 D 1 bf 84 - 88 -1.793529597451 1.911962076662 -0.542674201445 0.1057000000D+01 0.1000000000D+01 Atom H5 Shell 33 S 3 bf 89 - 89 -0.427990445146 -2.066901491959 1.588759742658 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H5 Shell 34 S 1 bf 90 - 90 -0.427990445146 -2.066901491959 1.588759742658 0.3258000000D+00 0.1000000000D+01 Atom H5 Shell 35 S 1 bf 91 - 91 -0.427990445146 -2.066901491959 1.588759742658 0.1027000000D+00 0.1000000000D+01 Atom H5 Shell 36 P 1 bf 92 - 94 -0.427990445146 -2.066901491959 1.588759742658 0.1407000000D+01 0.1000000000D+01 Atom H5 Shell 37 P 1 bf 95 - 97 -0.427990445146 -2.066901491959 1.588759742658 0.3880000000D+00 0.1000000000D+01 Atom H5 Shell 38 D 1 bf 98 - 102 -0.427990445146 -2.066901491959 1.588759742658 0.1057000000D+01 0.1000000000D+01 Atom H6 Shell 39 S 3 bf 103 - 103 1.793529597451 -1.911962076662 -0.542674201445 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H6 Shell 40 S 1 bf 104 - 104 1.793529597451 -1.911962076662 -0.542674201445 0.3258000000D+00 0.1000000000D+01 Atom H6 Shell 41 S 1 bf 105 - 105 1.793529597451 -1.911962076662 -0.542674201445 0.1027000000D+00 0.1000000000D+01 Atom H6 Shell 42 P 1 bf 106 - 108 1.793529597451 -1.911962076662 -0.542674201445 0.1407000000D+01 0.1000000000D+01 Atom H6 Shell 43 P 1 bf 109 - 111 1.793529597451 -1.911962076662 -0.542674201445 0.3880000000D+00 0.1000000000D+01 Atom H6 Shell 44 D 1 bf 112 - 116 1.793529597451 -1.911962076662 -0.542674201445 0.1057000000D+01 0.1000000000D+01 There are 65 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted cartesian basis functions of B symmetry. There are 58 symmetry adapted basis functions of A symmetry. There are 58 symmetry adapted basis functions of B symmetry. 116 basis functions, 172 primitive gaussians, 130 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4730057452 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= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Mar 27 04:06:53 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 116 RedAO= T EigKep= 8.04D-04 NBF= 58 58 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 58 58 Leave Link 302 at Wed Mar 27 04:06:53 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 04:06:53 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+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= -111.401295636951 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Leave Link 401 at Wed Mar 27 04:06:53 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 71146 IEndB= 71146 NGot= 33554432 MDV= 33516957 LenX= 33516957 LenY= 33499616 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. E= -111.109551445323 DIIS: error= 5.01D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -111.109551445323 IErMin= 1 ErrMin= 5.01D-02 ErrMax= 5.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-01 BMatP= 2.51D-01 IDIUse=3 WtCom= 4.99D-01 WtEn= 5.01D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.480 Goal= None Shift= 0.000 GapD= 0.480 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.60D-03 MaxDP=3.97D-02 OVMax= 9.85D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.59D-03 CP: 9.89D-01 E= -111.198059509899 Delta-E= -0.088508064576 Rises=F Damp=F DIIS: error= 2.38D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -111.198059509899 IErMin= 2 ErrMin= 2.38D-02 ErrMax= 2.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-02 BMatP= 2.51D-01 IDIUse=3 WtCom= 7.62D-01 WtEn= 2.38D-01 Coeff-Com: 0.203D+00 0.797D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.154D+00 0.846D+00 Gap= 0.577 Goal= None Shift= 0.000 RMSDP=1.21D-03 MaxDP=2.14D-02 DE=-8.85D-02 OVMax= 4.82D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 5.71D-04 CP: 1.00D+00 5.97D-01 E= -111.220937237638 Delta-E= -0.022877727739 Rises=F Damp=F DIIS: error= 6.67D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -111.220937237638 IErMin= 3 ErrMin= 6.67D-03 ErrMax= 6.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-03 BMatP= 3.39D-02 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.67D-02 Coeff-Com: -0.252D-01 0.210D+00 0.815D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.235D-01 0.196D+00 0.827D+00 Gap= 0.547 Goal= None Shift= 0.000 RMSDP=2.45D-04 MaxDP=3.53D-03 DE=-2.29D-02 OVMax= 1.28D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.04D-04 CP: 1.00D+00 6.76D-01 8.59D-01 E= -111.223571575496 Delta-E= -0.002634337858 Rises=F Damp=F DIIS: error= 7.44D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -111.223571575496 IErMin= 4 ErrMin= 7.44D-04 ErrMax= 7.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-05 BMatP= 3.35D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.44D-03 Coeff-Com: -0.833D-03-0.237D-01-0.231D-01 0.105D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.827D-03-0.235D-01-0.229D-01 0.105D+01 Gap= 0.549 Goal= None Shift= 0.000 RMSDP=6.21D-05 MaxDP=8.88D-04 DE=-2.63D-03 OVMax= 1.67D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.46D-05 CP: 1.00D+00 6.63D-01 8.95D-01 1.38D+00 E= -111.223605384994 Delta-E= -0.000033809498 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -111.223605384994 IErMin= 5 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 2.20D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: 0.177D-02-0.110D-01-0.521D-01-0.200D+00 0.126D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.177D-02-0.110D-01-0.520D-01-0.200D+00 0.126D+01 Gap= 0.549 Goal= None Shift= 0.000 RMSDP=3.18D-05 MaxDP=5.13D-04 DE=-3.38D-05 OVMax= 8.41D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 5.89D-06 CP: 1.00D+00 6.57D-01 9.05D-01 1.60D+00 1.50D+00 E= -111.223609224247 Delta-E= -0.000003839253 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -111.223609224247 IErMin= 6 ErrMin= 2.10D-05 ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-08 BMatP= 1.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-03 0.269D-02 0.120D-01 0.167D-01-0.283D+00 0.125D+01 Coeff: -0.322D-03 0.269D-02 0.120D-01 0.167D-01-0.283D+00 0.125D+01 Gap= 0.549 Goal= None Shift= 0.000 RMSDP=6.73D-06 MaxDP=1.14D-04 DE=-3.84D-06 OVMax= 1.71D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -111.223609221311 Delta-E= 0.000000002936 Rises=F Damp=F DIIS: error= 4.17D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -111.223609221311 IErMin= 1 ErrMin= 4.17D-06 ErrMax= 4.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.549 Goal= None Shift= 0.000 RMSDP=6.73D-06 MaxDP=1.14D-04 DE= 2.94D-09 OVMax= 2.65D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.15D-07 CP: 1.00D+00 E= -111.223609224327 Delta-E= -0.000000003015 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -111.223609224327 IErMin= 2 ErrMin= 1.69D-06 ErrMax= 1.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D+00 0.119D+01 Coeff: -0.185D+00 0.119D+01 Gap= 0.549 Goal= None Shift= 0.000 RMSDP=4.04D-07 MaxDP=6.43D-06 DE=-3.02D-09 OVMax= 1.50D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.23D-08 CP: 1.00D+00 1.48D+00 E= -111.223609224970 Delta-E= -0.000000000643 Rises=F Damp=F DIIS: error= 7.13D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -111.223609224970 IErMin= 3 ErrMin= 7.13D-07 ErrMax= 7.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-11 BMatP= 2.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D+00 0.171D+00 0.100D+01 Coeff: -0.175D+00 0.171D+00 0.100D+01 Gap= 0.549 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=2.56D-06 DE=-6.43D-10 OVMax= 7.17D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.21D-08 CP: 1.00D+00 1.68D+00 1.08D+00 E= -111.223609225075 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 2.66D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -111.223609225075 IErMin= 4 ErrMin= 2.66D-07 ErrMax= 2.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-12 BMatP= 3.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-01-0.113D+00 0.442D-01 0.105D+01 Coeff: 0.193D-01-0.113D+00 0.442D-01 0.105D+01 Gap= 0.549 Goal= None Shift= 0.000 RMSDP=3.50D-08 MaxDP=5.69D-07 DE=-1.05D-10 OVMax= 1.83D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.16D-09 CP: 1.00D+00 1.72D+00 1.22D+00 1.32D+00 E= -111.223609225083 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 4.48D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -111.223609225083 IErMin= 5 ErrMin= 4.48D-08 ErrMax= 4.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-13 BMatP= 2.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-01-0.394D-02-0.878D-01-0.176D+00 0.125D+01 Coeff: 0.138D-01-0.394D-02-0.878D-01-0.176D+00 0.125D+01 Gap= 0.549 Goal= None Shift= 0.000 RMSDP=8.85D-09 MaxDP=1.45D-07 DE=-8.07D-12 OVMax= 6.02D-07 SCF Done: E(ROHF) = -111.223609225 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.110397257508D+02 PE=-3.441504115302D+02 EE= 8.041407080911D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 04:07:01 2019, MaxMem= 33554432 cpu: 7.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+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 1.83D-04 Largest core mixing into a valence orbital is 3.22D-05 Largest valence mixing into a core orbital is 1.83D-04 Largest core mixing into a valence orbital is 3.22D-05 Range of M.O.s used for correlation: 3 116 NBasis= 116 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 114 NOA= 7 NOB= 7 NVA= 107 NVB= 107 Singles contribution to E2= -0.1193475001D-13 Leave Link 801 at Wed Mar 27 04:07:03 2019, MaxMem= 33554432 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 7 LenV= 33006996 LASXX= 2471931 LTotXX= 2471931 LenRXX= 5018634 LTotAB= 2546703 MaxLAS= 3624516 LenRXY= 0 NonZer= 7490565 LenScr= 11796480 LnRSAI= 3624516 LnScr1= 5898240 LExtra= 0 Total= 26337870 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 7 LenV= 33006996 LASXX= 2471931 LTotXX= 2471931 LenRXX= 4716765 LTotAB= 2244834 MaxLAS= 3624516 LenRXY= 0 NonZer= 7188696 LenScr= 11206656 LnRSAI= 3624516 LnScr1= 5898240 LExtra= 0 Total= 25446177 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1484468848D-01 E2= -0.5134199877D-01 alpha-beta T2 = 0.9119211367D-01 E2= -0.3376906688D+00 beta-beta T2 = 0.1484468848D-01 E2= -0.5134199877D-01 ANorm= 0.1058716908D+01 E2 = -0.4403746664D+00 EUMP2 = -0.11166398389145D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.11122360923D+03 E(PMP2)= -0.11166398389D+03 Leave Link 804 at Wed Mar 27 04:07:09 2019, MaxMem= 33554432 cpu: 5.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 2 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Would need an additional 1011954 words for in-memory AO integral storage. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 140 IRICut= 227 DoRegI=T DoRafI=T ISym2E=-1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 140 NMatS0= 0 NMatT0= 49 NMatD0= 140 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. MP4(R+Q)= 0.25189800D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 8.7413456D-02 conv= 1.00D-05. RLE energy= -0.4314629815 E3= -0.16094048D-01 EROMP3= -0.11168007794D+03 E4(SDQ)= -0.24199097D-02 ROMP4(SDQ)= -0.11168249785D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.43127891 E(Corr)= -111.65488814 NORM(A)= 0.10559729D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 4.3994487D-01 conv= 1.00D-05. RLE energy= -0.4345002929 DE(Corr)= -0.44703528 E(CORR)= -111.67064451 Delta=-1.58D-02 NORM(A)= 0.10567788D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 3.7179769D-01 conv= 1.00D-05. RLE energy= -0.4478666774 DE(Corr)= -0.44884652 E(CORR)= -111.67245575 Delta=-1.81D-03 NORM(A)= 0.10614356D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 1.8226672D-01 conv= 1.00D-05. RLE energy= -0.4594171790 DE(Corr)= -0.45376974 E(CORR)= -111.67737896 Delta=-4.92D-03 NORM(A)= 0.10669658D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 1.7559003D-02 conv= 1.00D-05. RLE energy= -0.4587492510 DE(Corr)= -0.45892456 E(CORR)= -111.68253378 Delta=-5.15D-03 NORM(A)= 0.10666900D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 4.0610666D-03 conv= 1.00D-05. RLE energy= -0.4585348475 DE(Corr)= -0.45861327 E(CORR)= -111.68222249 Delta= 3.11D-04 NORM(A)= 0.10665972D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 9.0643251D-04 conv= 1.00D-05. RLE energy= -0.4585286684 DE(Corr)= -0.45853070 E(CORR)= -111.68213993 Delta= 8.26D-05 NORM(A)= 0.10665989D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 4.2234908D-04 conv= 1.00D-05. RLE energy= -0.4585316160 DE(Corr)= -0.45853271 E(CORR)= -111.68214193 Delta=-2.00D-06 NORM(A)= 0.10665996D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 1.5391029D-04 conv= 1.00D-05. RLE energy= -0.4585316071 DE(Corr)= -0.45853052 E(CORR)= -111.68213974 Delta= 2.19D-06 NORM(A)= 0.10666009D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 6.0485705D-05 conv= 1.00D-05. RLE energy= -0.4585313472 DE(Corr)= -0.45853125 E(CORR)= -111.68214048 Delta=-7.35D-07 NORM(A)= 0.10666009D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 1.4823682D-05 conv= 1.00D-05. RLE energy= -0.4585311347 DE(Corr)= -0.45853113 E(CORR)= -111.68214035 Delta= 1.23D-07 NORM(A)= 0.10666008D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 4.5600623D-06 conv= 1.00D-05. RLE energy= -0.4585311080 DE(Corr)= -0.45853112 E(CORR)= -111.68214034 Delta= 1.24D-08 NORM(A)= 0.10666008D+01 CI/CC converged in 12 iterations to DelEn= 1.24D-08 Conv= 1.00D-07 ErrA1= 4.56D-06 Conv= 1.00D-05 Largest amplitude= 3.42D-02 Time for triples= 171.21 seconds. T4(CCSD)= -0.16843904D-01 T5(CCSD)= 0.35948042D-03 CCSD(T)= -0.11169862476D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 04:17:48 2019, MaxMem= 33554432 cpu: 249.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -15.56584 -15.56539 -1.24992 -1.00572 -0.67010 Alpha occ. eigenvalues -- -0.66205 -0.59906 -0.41324 -0.40996 Alpha virt. eigenvalues -- 0.13948 0.16979 0.21289 0.21443 0.39954 Alpha virt. eigenvalues -- 0.49358 0.54238 0.56032 0.58923 0.61464 Alpha virt. eigenvalues -- 0.62145 0.66190 0.72320 0.72393 0.75285 Alpha virt. eigenvalues -- 0.77604 0.78106 0.83161 0.91238 1.09974 Alpha virt. eigenvalues -- 1.15505 1.15512 1.17718 1.30624 1.35238 Alpha virt. eigenvalues -- 1.40755 1.48547 1.51907 1.52414 1.63550 Alpha virt. eigenvalues -- 1.64521 1.72135 1.78038 1.82736 1.87424 Alpha virt. eigenvalues -- 1.95209 1.95608 2.12415 2.13175 2.52072 Alpha virt. eigenvalues -- 2.69214 2.84868 2.96498 3.26137 3.38683 Alpha virt. eigenvalues -- 3.39109 3.44295 3.46905 3.52032 3.53795 Alpha virt. eigenvalues -- 3.54600 3.57677 3.62477 3.65526 3.72873 Alpha virt. eigenvalues -- 3.74604 3.79134 3.84060 3.84532 3.85358 Alpha virt. eigenvalues -- 3.89393 3.97511 4.04003 4.06954 4.13281 Alpha virt. eigenvalues -- 4.16350 4.17473 4.21257 4.25853 4.27614 Alpha virt. eigenvalues -- 4.33018 4.42660 4.49472 4.50065 4.55979 Alpha virt. eigenvalues -- 4.56417 4.64759 4.66915 4.69760 4.90028 Alpha virt. eigenvalues -- 4.96486 5.12729 5.19239 5.20155 5.35176 Alpha virt. eigenvalues -- 5.48184 5.52474 5.59701 5.60562 5.83331 Alpha virt. eigenvalues -- 5.91150 5.95202 5.99422 5.99462 6.19760 Alpha virt. eigenvalues -- 6.21075 6.23008 6.24086 6.33365 6.42940 Alpha virt. eigenvalues -- 6.51062 6.61723 7.05857 7.16757 7.31711 Alpha virt. eigenvalues -- 12.04337 13.14750 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.56584 -15.56539 -1.24992 -1.00572 -0.67010 1 1 N 1S 0.69145 0.69140 -0.13746 -0.12673 0.01129 2 2S -0.00522 -0.00601 0.33358 0.30970 -0.03746 3 3S 0.02979 0.03005 0.08118 0.07832 -0.00891 4 4S 0.00222 0.00171 0.13947 0.19592 -0.04008 5 5PX -0.00086 -0.00085 -0.01306 -0.03305 0.04458 6 5PY -0.00078 -0.00081 -0.03897 0.06044 0.08218 7 5PZ 0.00098 0.00098 0.01643 0.02470 0.16293 8 6PX 0.00033 0.00025 -0.01974 -0.04491 0.04726 9 6PY 0.00021 0.00184 -0.05818 0.07252 0.10877 10 6PZ -0.00042 -0.00044 0.02434 0.03482 0.20019 11 7PX -0.00031 -0.00017 0.00063 -0.01104 0.00955 12 7PY -0.00021 0.00021 -0.01026 0.02038 0.04161 13 7PZ 0.00025 0.00028 0.00403 0.00754 0.09423 14 8D 0 0.00000 0.00009 -0.00257 0.00275 0.01019 15 8D+1 0.00005 0.00006 0.00164 0.00257 0.00028 16 8D-1 0.00006 0.00004 0.00060 0.00283 0.00092 17 8D+2 0.00002 0.00018 -0.00410 0.00552 0.00168 18 8D-2 -0.00003 -0.00003 -0.00080 -0.00136 0.00167 19 9D 0 0.00003 0.00036 -0.00471 0.00390 0.01604 20 9D+1 0.00004 -0.00001 0.00167 0.00174 -0.00063 21 9D-1 -0.00016 0.00015 -0.00075 0.00578 -0.00508 22 9D+2 0.00006 0.00063 -0.00742 0.00859 0.00731 23 9D-2 0.00005 0.00002 -0.00091 -0.00272 -0.00022 24 10F 0 0.00008 0.00007 0.00089 0.00108 -0.00163 25 10F+1 0.00008 0.00007 0.00137 0.00153 0.00135 26 10F-1 0.00000 0.00004 0.00320 0.00127 -0.00127 27 10F+2 -0.00005 -0.00003 -0.00101 -0.00092 -0.00198 28 10F-2 0.00008 0.00011 0.00035 0.00087 0.00015 29 10F+3 -0.00009 -0.00002 -0.00071 -0.00025 0.00009 30 10F-3 0.00002 0.00002 0.00386 0.00142 -0.00177 31 2 N 1S 0.69145 -0.69140 -0.13746 0.12673 0.01129 32 2S -0.00522 0.00601 0.33358 -0.30970 -0.03746 33 3S 0.02979 -0.03005 0.08118 -0.07832 -0.00891 34 4S 0.00222 -0.00171 0.13947 -0.19592 -0.04008 35 5PX 0.00086 -0.00085 0.01306 -0.03305 -0.04458 36 5PY 0.00078 -0.00081 0.03897 0.06044 -0.08218 37 5PZ 0.00098 -0.00098 0.01643 -0.02470 0.16293 38 6PX -0.00033 0.00025 0.01974 -0.04491 -0.04726 39 6PY -0.00021 0.00184 0.05818 0.07252 -0.10877 40 6PZ -0.00042 0.00044 0.02434 -0.03482 0.20019 41 7PX 0.00031 -0.00017 -0.00063 -0.01104 -0.00955 42 7PY 0.00021 0.00021 0.01026 0.02038 -0.04161 43 7PZ 0.00025 -0.00028 0.00403 -0.00754 0.09423 44 8D 0 0.00000 -0.00009 -0.00257 -0.00275 0.01019 45 8D+1 -0.00005 0.00006 -0.00164 0.00257 -0.00028 46 8D-1 -0.00006 0.00004 -0.00060 0.00283 -0.00092 47 8D+2 0.00002 -0.00018 -0.00410 -0.00552 0.00168 48 8D-2 -0.00003 0.00003 -0.00080 0.00136 0.00167 49 9D 0 0.00003 -0.00036 -0.00471 -0.00390 0.01604 50 9D+1 -0.00004 -0.00001 -0.00167 0.00174 0.00063 51 9D-1 0.00016 0.00015 0.00075 0.00578 0.00508 52 9D+2 0.00006 -0.00063 -0.00742 -0.00859 0.00731 53 9D-2 0.00005 -0.00002 -0.00091 0.00272 -0.00022 54 10F 0 0.00008 -0.00007 0.00089 -0.00108 -0.00163 55 10F+1 -0.00008 0.00007 -0.00137 0.00153 -0.00135 56 10F-1 0.00000 0.00004 -0.00320 0.00127 0.00127 57 10F+2 -0.00005 0.00003 -0.00101 0.00092 -0.00198 58 10F-2 0.00008 -0.00011 0.00035 -0.00087 0.00015 59 10F+3 0.00009 -0.00002 0.00071 -0.00025 -0.00009 60 10F-3 -0.00002 0.00002 -0.00386 0.00142 0.00177 61 3 H 1S 0.00027 0.00016 0.05253 0.07843 0.11722 62 2S -0.00020 -0.00021 0.05304 0.08460 0.19200 63 3S -0.00026 -0.00019 0.00309 0.01214 0.05996 64 4PX -0.00002 0.00001 -0.00144 -0.00254 -0.00285 65 4PY 0.00003 0.00002 -0.00305 -0.00266 -0.00455 66 4PZ 0.00011 0.00015 -0.00542 -0.00853 -0.01092 67 5PX -0.00004 0.00000 -0.00324 -0.00386 -0.00706 68 5PY 0.00018 -0.00012 -0.00557 -0.00155 -0.00853 69 5PZ -0.00003 0.00007 -0.00531 -0.00625 -0.01904 70 6D 0 -0.00018 -0.00027 0.00041 0.00145 0.00342 71 6D+1 -0.00003 -0.00006 0.00033 0.00064 0.00220 72 6D-1 -0.00016 -0.00010 0.00101 0.00092 0.00262 73 6D+2 0.00007 -0.00005 -0.00050 0.00004 -0.00052 74 6D-2 -0.00002 -0.00001 0.00034 0.00034 0.00073 75 4 H 1S 0.00022 0.00019 0.05248 0.08145 -0.04200 76 2S -0.00025 -0.00023 0.05150 0.08712 -0.07552 77 3S -0.00030 -0.00018 0.00268 0.01036 -0.02290 78 4PX -0.00013 -0.00015 0.00566 0.00925 -0.00509 79 4PY 0.00004 -0.00001 -0.00279 -0.00207 0.00382 80 4PZ 0.00002 0.00000 0.00149 0.00229 0.00242 81 5PX -0.00001 -0.00008 0.00506 0.00734 -0.01220 82 5PY 0.00009 -0.00002 -0.00321 -0.00035 0.00803 83 5PZ 0.00002 -0.00002 0.00293 0.00427 0.00532 84 6D 0 0.00013 0.00011 -0.00044 -0.00086 0.00182 85 6D+1 -0.00002 -0.00006 0.00029 0.00065 0.00045 86 6D-1 0.00003 0.00000 -0.00036 -0.00031 0.00013 87 6D+2 -0.00017 -0.00026 0.00032 0.00157 -0.00158 88 6D-2 0.00012 0.00008 -0.00092 -0.00082 0.00224 89 5 H 1S 0.00027 -0.00016 0.05253 -0.07843 0.11722 90 2S -0.00020 0.00021 0.05304 -0.08460 0.19200 91 3S -0.00026 0.00019 0.00309 -0.01214 0.05996 92 4PX 0.00002 0.00001 0.00144 -0.00254 0.00285 93 4PY -0.00003 0.00002 0.00305 -0.00266 0.00455 94 4PZ 0.00011 -0.00015 -0.00542 0.00853 -0.01092 95 5PX 0.00004 0.00000 0.00324 -0.00386 0.00706 96 5PY -0.00018 -0.00012 0.00557 -0.00155 0.00853 97 5PZ -0.00003 -0.00007 -0.00531 0.00625 -0.01904 98 6D 0 -0.00018 0.00027 0.00041 -0.00145 0.00342 99 6D+1 0.00003 -0.00006 -0.00033 0.00064 -0.00220 100 6D-1 0.00016 -0.00010 -0.00101 0.00092 -0.00262 101 6D+2 0.00007 0.00005 -0.00050 -0.00004 -0.00052 102 6D-2 -0.00002 0.00001 0.00034 -0.00034 0.00073 103 6 H 1S 0.00022 -0.00019 0.05248 -0.08145 -0.04200 104 2S -0.00025 0.00023 0.05150 -0.08712 -0.07552 105 3S -0.00030 0.00018 0.00268 -0.01036 -0.02290 106 4PX 0.00013 -0.00015 -0.00566 0.00925 0.00509 107 4PY -0.00004 -0.00001 0.00279 -0.00207 -0.00382 108 4PZ 0.00002 0.00000 0.00149 -0.00229 0.00242 109 5PX 0.00001 -0.00008 -0.00506 0.00734 0.01220 110 5PY -0.00009 -0.00002 0.00321 -0.00035 -0.00803 111 5PZ 0.00002 0.00002 0.00293 -0.00427 0.00532 112 6D 0 0.00013 -0.00011 -0.00044 0.00086 0.00182 113 6D+1 0.00002 -0.00006 -0.00029 0.00065 -0.00045 114 6D-1 -0.00003 0.00000 0.00036 -0.00031 -0.00013 115 6D+2 -0.00017 0.00026 0.00032 -0.00157 -0.00158 116 6D-2 0.00012 -0.00008 -0.00092 0.00082 0.00224 6 7 8 9 10 O O O O V Eigenvalues -- -0.66205 -0.59906 -0.41324 -0.40996 0.13948 1 1 N 1S -0.01778 -0.00154 0.04440 -0.03248 -0.04442 2 2S 0.04825 -0.00423 -0.12489 0.08557 0.10677 3 3S 0.01328 0.00211 -0.03677 0.02583 0.02598 4 4S 0.04502 -0.00731 -0.08172 0.13880 1.54548 5 5PX 0.16911 -0.09200 -0.09409 0.17640 -0.01190 6 5PY 0.01474 0.18166 -0.02858 0.09330 0.04202 7 5PZ 0.06980 -0.04162 0.19199 -0.10399 0.03893 8 6PX 0.20803 -0.11009 -0.12819 0.22258 -0.08842 9 6PY 0.01875 0.24213 -0.03485 0.12257 0.12925 10 6PZ 0.07814 -0.05194 0.24460 -0.13831 0.12756 11 7PX 0.10292 -0.05784 -0.13419 0.21278 -0.22002 12 7PY 0.01515 0.12879 -0.09055 0.10585 0.30802 13 7PZ 0.02642 -0.02958 0.22928 -0.14245 0.34437 14 8D 0 0.00716 0.00122 0.00506 0.00375 -0.00146 15 8D+1 0.00095 0.00138 -0.00192 0.00233 0.00078 16 8D-1 0.00404 0.00287 0.00591 0.00517 -0.00210 17 8D+2 -0.00505 0.01284 -0.00030 -0.00206 -0.00160 18 8D-2 -0.00112 -0.00557 0.00393 0.00443 0.00018 19 9D 0 0.00925 0.00666 0.00790 0.00355 0.02358 20 9D+1 0.00397 0.00207 -0.00363 0.00765 0.03433 21 9D-1 0.00388 0.00945 0.00748 0.01327 0.03891 22 9D+2 -0.00638 0.02638 -0.00128 -0.00362 0.03478 23 9D-2 -0.00972 -0.00850 0.00985 0.00174 -0.03255 24 10F 0 -0.00062 0.00096 0.00159 0.00053 0.00402 25 10F+1 -0.00036 0.00020 0.00257 -0.00086 0.00618 26 10F-1 0.00019 -0.00304 0.00173 -0.00125 0.00573 27 10F+2 0.00098 -0.00033 -0.00001 0.00274 -0.00498 28 10F-2 0.00023 0.00055 -0.00137 0.00185 0.00240 29 10F+3 -0.00250 -0.00017 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0.00666 -0.00790 0.00355 0.02358 50 9D+1 0.00397 -0.00207 -0.00363 -0.00765 -0.03433 51 9D-1 0.00388 -0.00945 0.00748 -0.01327 -0.03891 52 9D+2 0.00638 0.02638 0.00128 -0.00362 0.03478 53 9D-2 0.00972 -0.00850 -0.00985 0.00174 -0.03255 54 10F 0 0.00062 0.00096 -0.00159 0.00053 0.00402 55 10F+1 -0.00036 -0.00020 0.00257 0.00086 -0.00618 56 10F-1 0.00019 0.00304 0.00173 0.00125 -0.00573 57 10F+2 -0.00098 -0.00033 0.00001 0.00274 -0.00498 58 10F-2 -0.00023 0.00055 0.00137 0.00185 0.00240 59 10F+3 -0.00250 0.00017 0.00180 -0.00122 0.00409 60 10F-3 -0.00046 0.00345 0.00123 0.00175 -0.00735 61 3 H 1S 0.08406 0.00797 0.08510 0.01870 -0.00492 62 2S 0.13922 0.00614 0.13103 0.04609 -0.31235 63 3S 0.04632 0.00199 0.06781 0.02580 -0.98119 64 4PX 0.00113 -0.00218 -0.00520 0.00441 -0.00293 65 4PY -0.00365 0.00428 -0.00429 0.00259 -0.00202 66 4PZ -0.00917 -0.00163 -0.00390 -0.00496 -0.00753 67 5PX 0.00373 -0.00470 -0.01232 0.01170 0.05913 68 5PY -0.00810 0.01125 0.00000 0.00379 0.07815 69 5PZ 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109 5PX -0.01766 -0.01641 -0.01336 -0.00038 0.14690 110 5PY 0.00800 -0.00411 0.00133 -0.00253 -0.03720 111 5PZ 0.00557 0.00550 -0.01240 -0.01320 -0.05506 112 6D 0 -0.00217 -0.00152 -0.00164 -0.00011 0.00601 113 6D+1 -0.00155 -0.00175 0.00190 0.00254 0.00587 114 6D-1 0.00068 -0.00018 -0.00029 -0.00063 -0.00185 115 6D+2 0.00241 0.00441 0.00256 -0.00082 -0.01060 116 6D-2 -0.00268 0.00010 -0.00027 0.00145 0.00756 11 12 13 14 15 V V V V V Eigenvalues -- 0.16979 0.21289 0.21443 0.39954 0.49358 1 1 N 1S -0.05243 0.01111 0.01361 0.05762 -0.00633 2 2S 0.13258 -0.02605 -0.02491 -0.10954 0.00125 3 3S 0.02572 -0.00717 -0.00355 -0.01514 0.00480 4 4S 1.93088 -0.35165 -0.49691 -1.52789 -0.23506 5 5PX -0.03600 0.06942 -0.06811 -0.02583 0.00604 6 5PY -0.00942 -0.00366 0.00556 0.17056 0.02549 7 5PZ 0.02332 0.06675 -0.05764 0.02552 -0.00498 8 6PX -0.13238 0.14036 -0.13814 -0.04527 0.23040 9 6PY 0.02099 -0.02170 -0.00053 0.29325 0.07941 10 6PZ 0.08576 0.10151 -0.16074 0.06626 0.17653 11 7PX -0.43574 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-- 1.48547 1.51907 1.52414 1.63550 1.64521 1 1 N 1S 0.01439 0.00504 -0.00402 -0.01113 0.00649 2 2S -0.41351 -0.08069 0.22353 0.26159 -0.18780 3 3S -0.20532 -0.04543 0.09556 0.09738 -0.05237 4 4S 3.11957 -0.78284 -0.87755 2.16139 -1.83952 5 5PX -0.00580 0.06604 0.05207 -0.06438 0.13423 6 5PY 0.00839 -0.02241 0.00350 0.04462 -0.01234 7 5PZ 0.01434 0.01923 0.10973 0.11664 -0.00580 8 6PX -0.14252 0.52751 0.51411 -0.12401 0.92450 9 6PY 0.07458 -0.33173 0.05958 0.61426 -0.11319 10 6PZ 0.10862 0.13285 0.66304 0.63656 0.38410 11 7PX -0.36748 -0.04007 0.41444 -0.37932 0.93165 12 7PY -0.69454 0.87492 0.47828 0.25049 -0.51588 13 7PZ -0.09917 -0.18759 0.37287 0.49523 -0.39000 14 8D 0 -0.00013 0.01097 0.00064 0.01380 0.00865 15 8D+1 -0.00362 0.00475 0.00399 0.00002 -0.00175 16 8D-1 0.00450 0.01142 0.00105 0.00496 0.00522 17 8D+2 0.01513 -0.00173 -0.00351 0.00425 -0.00977 18 8D-2 -0.00826 0.00524 -0.00128 0.00406 0.00753 19 9D 0 -0.11057 -0.15649 -0.17379 -0.25944 0.13084 20 9D+1 0.60592 0.14442 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60 10F-3 0.05638 0.00344 -0.00362 0.01292 -0.01946 61 3 H 1S -0.01919 0.12247 -0.13094 -0.04874 0.03820 62 2S -0.59108 -0.04437 -0.38649 -1.50346 -0.23181 63 3S -0.06109 0.07911 -0.75724 -0.40617 0.04670 64 4PX 0.00648 0.01041 -0.02326 -0.02536 0.04397 65 4PY 0.01037 0.06228 -0.04215 0.00331 0.01586 66 4PZ 0.04112 0.01501 -0.09610 -0.05736 0.02720 67 5PX -0.01380 -0.03940 0.33306 0.47589 -0.43480 68 5PY 0.19264 -0.79937 0.45444 -0.01494 0.23038 69 5PZ 0.06501 0.13940 0.98221 1.13703 0.43909 70 6D 0 -0.04170 -0.02441 -0.01545 -0.04941 -0.06293 71 6D+1 0.01447 0.00172 -0.02743 -0.03645 0.01564 72 6D-1 -0.02941 0.00915 -0.01104 0.00096 -0.03245 73 6D+2 0.01770 0.01088 -0.01184 -0.01866 0.01912 74 6D-2 -0.00866 0.00456 0.00137 -0.00465 -0.00010 75 4 H 1S 0.13039 0.09073 0.10384 -0.11500 0.00589 76 2S -1.42684 0.50979 0.81685 -0.59121 2.04589 77 3S 0.23493 0.31164 0.49820 -0.29633 0.57100 78 4PX -0.10592 -0.05684 -0.02170 0.05867 -0.03446 79 4PY 0.05401 0.03480 0.01754 -0.02995 -0.02723 80 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0.08602 0.04817 0.02194 -0.10857 0.22522 60 10F-3 0.23071 0.02074 0.29620 -0.00678 -0.03846 61 3 H 1S 0.10777 0.05647 -0.12504 0.07198 -0.20609 62 2S -0.07493 -0.46667 -0.17982 1.44789 -0.20324 63 3S -0.05906 -0.01777 0.07735 0.23292 0.07861 64 4PX -0.19728 -0.05834 0.14476 -0.06177 0.11530 65 4PY -0.16572 0.08877 0.02944 -0.07906 0.16499 66 4PZ -0.14556 -0.08002 0.20804 0.00427 0.28271 67 5PX -0.00714 -0.26632 0.08000 -0.09487 0.14674 68 5PY -0.11800 0.47548 0.01488 -0.22937 0.04665 69 5PZ 0.36632 0.20778 -0.18825 -0.53651 -0.11199 70 6D 0 -0.20206 0.03629 0.26152 0.04448 0.09951 71 6D+1 0.01462 0.12861 0.00269 -0.13644 -0.05426 72 6D-1 0.00725 -0.24442 -0.13238 -0.04697 -0.09812 73 6D+2 -0.10173 0.28888 0.07802 -0.07631 -0.02832 74 6D-2 -0.12939 -0.11470 0.02771 -0.02892 -0.17254 75 4 H 1S 0.11221 0.07787 0.02264 -0.19345 0.03461 76 2S -0.34984 -0.13304 0.26108 -0.24902 0.46703 77 3S -0.00106 -0.05115 0.09549 0.05396 0.00280 78 4PX 0.16946 0.09348 -0.09262 -0.25277 -0.06287 79 4PY 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0.00622 -0.00359 -0.21471 7 5PZ -0.09394 -0.07595 0.20720 -0.16181 -0.16485 8 6PX -0.10470 -0.74399 -1.77184 2.10961 -1.76873 9 6PY -0.28752 2.58022 -0.19372 0.06668 1.56059 10 6PZ -0.56751 0.69728 -1.88646 1.90605 1.50316 11 7PX -0.16064 -0.36372 -0.46962 0.68483 -0.92864 12 7PY -0.03485 0.86023 0.02235 0.07464 0.66524 13 7PZ -0.16199 0.42345 -0.42085 0.67465 0.79829 14 8D 0 -0.33142 0.22325 -0.58624 0.60934 0.04863 15 8D+1 -0.04200 0.21404 -0.02927 -0.00413 0.21523 16 8D-1 -0.21091 0.12527 -0.33356 0.32201 0.12361 17 8D+2 0.14906 0.45743 0.33606 -0.40999 0.17303 18 8D-2 -0.14927 -0.07349 -0.24380 0.33948 -0.06884 19 9D 0 0.28359 0.81519 -0.72334 0.66644 0.28432 20 9D+1 -0.02097 0.41516 -0.02714 0.00373 0.73676 21 9D-1 0.81383 0.14276 -0.42781 0.53825 0.40677 22 9D+2 -0.34259 1.30977 0.51920 -0.48575 0.75783 23 9D-2 0.52916 0.01048 -0.60315 0.39386 -0.51207 24 10F 0 0.14303 0.36298 -0.13185 0.11063 0.32303 25 10F+1 -0.30596 0.24511 0.07920 -0.08308 0.34478 26 10F-1 0.59347 -0.29908 -0.41586 0.46058 0.15357 27 10F+2 -0.22690 -0.09587 0.02786 0.00799 -0.16749 28 10F-2 -0.04222 0.14542 -0.04909 0.01361 0.19665 29 10F+3 -0.12164 -0.21526 -0.31567 0.10309 -0.27470 30 10F-3 -0.46594 -0.53462 0.27911 -0.33655 0.20469 31 2 N 1S 0.00218 0.01497 -0.01379 0.00670 1.22899 32 2S 0.09005 -0.48425 -0.06631 0.06452 5.30997 33 3S 0.04223 -0.39943 0.01574 0.01558 -1.79656 34 4S -0.08356 -0.44607 -0.08852 0.14146 3.83434 35 5PX -0.20300 0.05880 -0.16485 -0.18814 -0.16817 36 5PY 0.03941 -0.60292 -0.00622 -0.00359 0.21471 37 5PZ 0.09394 0.07595 0.20720 0.16181 -0.16485 38 6PX -0.10470 -0.74399 1.77184 2.10961 1.76873 39 6PY -0.28752 2.58022 0.19372 0.06668 -1.56059 40 6PZ 0.56751 -0.69728 -1.88646 -1.90605 1.50316 41 7PX -0.16064 -0.36372 0.46962 0.68483 0.92864 42 7PY -0.03485 0.86023 -0.02235 0.07464 -0.66524 43 7PZ 0.16199 -0.42345 -0.42085 -0.67465 0.79829 44 8D 0 0.33142 -0.22325 -0.58624 -0.60934 0.04863 45 8D+1 -0.04200 0.21404 0.02927 -0.00413 -0.21523 46 8D-1 -0.21091 0.12527 0.33356 0.32201 -0.12361 47 8D+2 -0.14906 -0.45743 0.33606 0.40999 0.17303 48 8D-2 0.14927 0.07349 -0.24380 -0.33948 -0.06884 49 9D 0 -0.28359 -0.81519 -0.72334 -0.66644 0.28432 50 9D+1 -0.02097 0.41516 0.02714 0.00373 -0.73676 51 9D-1 0.81383 0.14276 0.42781 0.53825 -0.40677 52 9D+2 0.34259 -1.30977 0.51920 0.48575 0.75783 53 9D-2 -0.52916 -0.01048 -0.60315 -0.39386 -0.51207 54 10F 0 -0.14303 -0.36298 -0.13185 -0.11063 0.32303 55 10F+1 -0.30596 0.24511 -0.07920 -0.08308 -0.34478 56 10F-1 0.59347 -0.29908 0.41586 0.46058 -0.15357 57 10F+2 0.22690 0.09587 0.02786 -0.00799 -0.16749 58 10F-2 0.04222 -0.14542 -0.04909 -0.01361 0.19665 59 10F+3 -0.12164 -0.21526 0.31567 0.10309 0.27470 60 10F-3 -0.46594 -0.53462 -0.27911 -0.33655 -0.20469 61 3 H 1S -0.53560 -0.28961 0.45639 -0.36208 -0.24346 62 2S 0.68973 -1.64625 2.26510 -2.50209 -3.90255 63 3S 0.11595 -0.11300 -0.02078 -0.11422 -0.25968 64 4PX 0.20850 0.02698 -0.25884 0.24376 0.13621 65 4PY -0.16508 0.29898 -0.28165 0.20839 0.29186 66 4PZ 0.05816 0.40364 -0.75488 0.72886 0.62752 67 5PX -0.05435 0.20361 -0.24402 0.25769 0.39787 68 5PY -0.52754 0.31796 -0.37565 0.45488 0.79443 69 5PZ -0.43853 0.62714 -0.98299 1.12610 1.65740 70 6D 0 0.15150 -0.18112 0.39858 -0.42590 -0.43778 71 6D+1 -0.05495 -0.04534 0.26406 -0.28278 -0.17725 72 6D-1 0.52963 -0.27389 0.27178 -0.28514 -0.40707 73 6D+2 -0.19182 0.09189 0.00476 -0.00121 0.07604 74 6D-2 -0.00287 -0.10498 0.11541 -0.07816 -0.05932 75 4 H 1S 0.56134 -0.20002 -0.49598 0.36015 -0.29025 76 2S -0.51390 -1.71305 -2.09413 2.69100 -4.33427 77 3S -0.11968 -0.15089 0.03788 0.13871 -0.16959 78 4PX 0.16243 -0.39085 -0.74192 0.78479 -0.73211 79 4PY 0.19305 0.25194 0.23018 -0.12871 0.24015 80 4PZ 0.22088 0.01332 -0.25218 0.22486 -0.10727 81 5PX -0.35318 -0.72911 -0.92121 1.23452 -1.96011 82 5PY 0.43236 0.36578 0.19744 -0.43211 0.59014 83 5PZ -0.05300 -0.14212 -0.22372 0.27054 -0.53167 84 6D 0 0.19571 0.20202 0.15144 -0.23755 0.31076 85 6D+1 0.07168 0.00370 -0.25815 0.27648 -0.21587 86 6D-1 -0.03064 0.06142 0.06860 -0.07034 0.09845 87 6D+2 0.00212 -0.16333 -0.33048 0.46724 -0.47181 88 6D-2 0.50549 0.32841 0.19621 -0.22073 0.34190 89 5 H 1S 0.53560 0.28961 0.45639 0.36208 -0.24346 90 2S -0.68973 1.64625 2.26510 2.50209 -3.90255 91 3S -0.11595 0.11300 -0.02078 0.11422 -0.25968 92 4PX 0.20850 0.02698 0.25884 0.24376 -0.13621 93 4PY -0.16508 0.29898 0.28165 0.20839 -0.29186 94 4PZ -0.05816 -0.40364 -0.75488 -0.72886 0.62752 95 5PX -0.05435 0.20361 0.24402 0.25769 -0.39787 96 5PY -0.52754 0.31796 0.37565 0.45488 -0.79443 97 5PZ 0.43853 -0.62714 -0.98299 -1.12610 1.65740 98 6D 0 -0.15150 0.18112 0.39858 0.42590 -0.43778 99 6D+1 -0.05495 -0.04534 -0.26406 -0.28278 0.17725 100 6D-1 0.52963 -0.27389 -0.27178 -0.28514 0.40707 101 6D+2 0.19182 -0.09189 0.00476 0.00121 0.07604 102 6D-2 0.00287 0.10498 0.11541 0.07816 -0.05932 103 6 H 1S -0.56134 0.20002 -0.49598 -0.36015 -0.29025 104 2S 0.51390 1.71305 -2.09413 -2.69100 -4.33427 105 3S 0.11968 0.15089 0.03788 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26 10F-1 0.43559 27 10F+2 -0.14138 28 10F-2 0.17457 29 10F+3 -0.15479 30 10F-3 0.46150 31 2 N 1S -1.30983 32 2S -5.51437 33 3S 2.14419 34 4S -4.57875 35 5PX 0.11790 36 5PY 0.17235 37 5PZ 0.12392 38 6PX -1.31638 39 6PY 0.16136 40 6PZ -1.39133 41 7PX -0.70256 42 7PY -0.02969 43 7PZ -0.80259 44 8D 0 -0.05084 45 8D+1 0.17709 46 8D-1 0.09005 47 8D+2 -0.11747 48 8D-2 0.08507 49 9D 0 0.10518 50 9D+1 0.59389 51 9D-1 0.62517 52 9D+2 0.23382 53 9D-2 0.22650 54 10F 0 -0.25679 55 10F+1 0.27173 56 10F-1 0.43559 57 10F+2 0.14138 58 10F-2 -0.17457 59 10F+3 -0.15479 60 10F-3 0.46150 61 3 H 1S -0.22202 62 2S -3.59646 63 3S -0.18335 64 4PX 0.10544 65 4PY 0.20509 66 4PZ 0.61747 67 5PX 0.50117 68 5PY 0.54416 69 5PZ 1.62110 70 6D 0 -0.47431 71 6D+1 -0.21593 72 6D-1 -0.31637 73 6D+2 0.06379 74 6D-2 -0.09930 75 4 H 1S -0.17131 76 2S -3.32793 77 3S -0.29214 78 4PX -0.58240 79 4PY 0.15479 80 4PZ -0.09545 81 5PX -1.53120 82 5PY 0.50238 83 5PZ -0.36718 84 6D 0 0.29436 85 6D+1 -0.17568 86 6D-1 0.03157 87 6D+2 -0.38656 88 6D-2 0.27657 89 5 H 1S 0.22202 90 2S 3.59646 91 3S 0.18335 92 4PX 0.10544 93 4PY 0.20509 94 4PZ -0.61747 95 5PX 0.50117 96 5PY 0.54416 97 5PZ -1.62110 98 6D 0 0.47431 99 6D+1 -0.21593 100 6D-1 -0.31637 101 6D+2 -0.06379 102 6D-2 0.09930 103 6 H 1S 0.17131 104 2S 3.32793 105 3S 0.29214 106 4PX -0.58240 107 4PY 0.15479 108 4PZ 0.09545 109 5PX -1.53120 110 5PY 0.50238 111 5PZ 0.36718 112 6D 0 -0.29436 113 6D+1 -0.17568 114 6D-1 0.03157 115 6D+2 0.38656 116 6D-2 -0.27657 Alpha Density Matrix: 1 2 3 4 5 1 1 N 1S 0.99457 2 2S -0.10247 0.23392 3 3S 0.01748 0.05877 0.01680 4 4S -0.05066 0.13297 0.03432 0.08748 5 5PX -0.00747 0.01915 0.00597 0.03037 0.08028 6 5PY -0.00732 0.01414 0.00483 0.01773 0.00710 7 5PZ 0.00853 -0.02232 -0.00703 -0.02607 -0.01454 8 6PX -0.00711 0.02330 0.00747 0.03810 0.10048 9 6PY -0.00479 0.01369 0.00525 0.02067 0.00901 10 6PZ 0.00795 -0.02698 -0.00875 -0.03310 -0.02196 11 7PX -0.01353 0.03661 0.01076 0.04310 0.07367 12 7PY -0.00863 0.02188 0.00693 0.02273 0.01922 13 7PZ 0.01431 -0.03928 -0.01173 -0.03884 -0.03561 14 8D 0 0.00015 -0.00036 -0.00007 0.00019 0.00168 15 8D+1 -0.00065 0.00181 0.00048 0.00123 0.00053 16 8D-1 -0.00035 0.00093 0.00024 0.00100 0.00071 17 8D+2 0.00014 -0.00016 0.00001 -0.00014 -0.00243 18 8D-2 0.00032 -0.00090 -0.00025 -0.00016 0.00086 19 9D 0 0.00066 -0.00123 -0.00027 -0.00032 0.00148 20 9D+1 -0.00092 0.00241 0.00067 0.00212 0.00206 21 9D-1 -0.00087 0.00208 0.00058 0.00257 0.00102 22 9D+2 0.00063 -0.00066 -0.00005 -0.00052 -0.00389 23 9D-2 0.00108 -0.00265 -0.00075 -0.00159 -0.00139 24 10F 0 -0.00011 0.00050 0.00012 0.00031 -0.00037 25 10F+1 -0.00011 0.00047 0.00010 0.00009 -0.00048 26 10F-1 -0.00047 0.00121 0.00027 0.00046 -0.00021 27 10F+2 0.00007 -0.00026 -0.00005 0.00019 0.00063 28 10F-2 -0.00016 0.00072 0.00020 0.00059 0.00042 29 10F+3 0.00014 -0.00056 -0.00015 -0.00024 -0.00034 30 10F-3 -0.00058 0.00148 0.00034 0.00055 -0.00036 31 2 N 1S 0.00180 -0.00285 -0.00049 0.00548 -0.00030 32 2S -0.00285 0.00617 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63 3S 0.07071 0.03536 0.03536 0.00000 64 4PX 0.00271 0.00135 0.00135 0.00000 65 4PY 0.00293 0.00146 0.00146 0.00000 66 4PZ 0.00896 0.00448 0.00448 0.00000 67 5PX 0.01488 0.00744 0.00744 0.00000 68 5PY 0.01125 0.00562 0.00562 0.00000 69 5PZ 0.01565 0.00783 0.00783 0.00000 70 6D 0 0.00194 0.00097 0.00097 0.00000 71 6D+1 0.00100 0.00050 0.00050 0.00000 72 6D-1 0.00121 0.00060 0.00060 0.00000 73 6D+2 0.00035 0.00018 0.00018 0.00000 74 6D-2 0.00020 0.00010 0.00010 0.00000 75 4 H 1S 0.26635 0.13317 0.13317 0.00000 76 2S 0.44950 0.22475 0.22475 0.00000 77 3S 0.06336 0.03168 0.03168 0.00000 78 4PX 0.00980 0.00490 0.00490 0.00000 79 4PY 0.00249 0.00125 0.00125 0.00000 80 4PZ 0.00282 0.00141 0.00141 0.00000 81 5PX 0.01468 0.00734 0.00734 0.00000 82 5PY 0.00806 0.00403 0.00403 0.00000 83 5PZ 0.01525 0.00763 0.00763 0.00000 84 6D 0 0.00076 0.00038 0.00038 0.00000 85 6D+1 0.00119 0.00059 0.00059 0.00000 86 6D-1 0.00014 0.00007 0.00007 0.00000 87 6D+2 0.00158 0.00079 0.00079 0.00000 88 6D-2 0.00116 0.00058 0.00058 0.00000 89 5 H 1S 0.26603 0.13301 0.13301 0.00000 90 2S 0.45679 0.22839 0.22839 0.00000 91 3S 0.07071 0.03536 0.03536 0.00000 92 4PX 0.00271 0.00135 0.00135 0.00000 93 4PY 0.00293 0.00146 0.00146 0.00000 94 4PZ 0.00896 0.00448 0.00448 0.00000 95 5PX 0.01488 0.00744 0.00744 0.00000 96 5PY 0.01125 0.00562 0.00562 0.00000 97 5PZ 0.01565 0.00783 0.00783 0.00000 98 6D 0 0.00194 0.00097 0.00097 0.00000 99 6D+1 0.00100 0.00050 0.00050 0.00000 100 6D-1 0.00121 0.00060 0.00060 0.00000 101 6D+2 0.00035 0.00018 0.00018 0.00000 102 6D-2 0.00020 0.00010 0.00010 0.00000 103 6 H 1S 0.26635 0.13317 0.13317 0.00000 104 2S 0.44950 0.22475 0.22475 0.00000 105 3S 0.06336 0.03168 0.03168 0.00000 106 4PX 0.00980 0.00490 0.00490 0.00000 107 4PY 0.00249 0.00125 0.00125 0.00000 108 4PZ 0.00282 0.00141 0.00141 0.00000 109 5PX 0.01468 0.00734 0.00734 0.00000 110 5PY 0.00806 0.00403 0.00403 0.00000 111 5PZ 0.01525 0.00763 0.00763 0.00000 112 6D 0 0.00076 0.00038 0.00038 0.00000 113 6D+1 0.00119 0.00059 0.00059 0.00000 114 6D-1 0.00014 0.00007 0.00007 0.00000 115 6D+2 0.00158 0.00079 0.00079 0.00000 116 6D-2 0.00116 0.00058 0.00058 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.362063 0.228177 0.415728 0.398723 -0.051937 -0.044516 2 N 0.228177 6.362063 -0.051937 -0.044516 0.415728 0.398723 3 H 0.415728 -0.051937 0.551514 -0.056186 -0.005839 0.001332 4 H 0.398723 -0.044516 -0.056186 0.532497 0.001332 0.005302 5 H -0.051937 0.415728 -0.005839 0.001332 0.551514 -0.056186 6 H -0.044516 0.398723 0.001332 0.005302 -0.056186 0.532497 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 N -0.308237 0.000000 2 N -0.308237 0.000000 3 H 0.145389 0.000000 4 H 0.162848 0.000000 5 H 0.145389 0.000000 6 H 0.162848 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N 0.000000 0.000000 2 N 0.000000 0.000000 Electronic spatial extent (au): = 82.6198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.0930 Tot= 2.0930 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0897 YY= -12.9690 ZZ= -12.8841 XY= -2.6274 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5579 YY= -0.3215 ZZ= -0.2365 XY= -2.6274 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.0764 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2617 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.5044 XYZ= 2.1735 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.2414 YYYY= -61.9219 ZZZZ= -17.4429 XXXY= -1.0888 XXXZ= 0.0000 YYYX= -1.2687 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.1958 XXZZ= -6.0323 YYZZ= -12.6999 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7880 N-N= 4.147300574520D+01 E-N=-3.441504109333D+02 KE= 1.110397257508D+02 Symmetry A KE= 5.704095305343D+01 Symmetry B KE= 5.399877269740D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.565843 22.119124 2 O -15.565393 22.122249 3 O -1.249915 1.831079 4 O -1.005717 1.858209 5 O -0.670098 1.328964 6 O -0.662051 1.309696 7 O -0.599060 1.549750 8 O -0.413237 1.709232 9 O -0.409959 1.691560 10 V 0.139475 0.490921 11 V 0.169788 0.554907 12 V 0.212890 0.509366 13 V 0.214426 0.485247 14 V 0.399542 1.604096 15 V 0.493583 0.757002 16 V 0.542381 0.909955 17 V 0.560321 1.189478 18 V 0.589226 0.970370 19 V 0.614642 1.818424 20 V 0.621445 1.522890 21 V 0.661895 1.444980 22 V 0.723204 1.501716 23 V 0.723932 1.575265 24 V 0.752853 1.845436 25 V 0.776036 1.279961 26 V 0.781058 1.233824 27 V 0.831611 1.268829 28 V 0.912382 1.535203 29 V 1.099744 1.377196 30 V 1.155054 1.438943 31 V 1.155120 1.376630 32 V 1.177176 1.518765 33 V 1.306242 1.645005 34 V 1.352377 1.745631 35 V 1.407547 1.884606 36 V 1.485474 2.053821 37 V 1.519072 2.058602 38 V 1.524136 2.276077 39 V 1.635504 2.488568 40 V 1.645210 2.383615 41 V 1.721353 2.358507 42 V 1.780383 2.855796 43 V 1.827359 2.501074 44 V 1.874244 2.494409 45 V 1.952093 2.737869 46 V 1.956083 2.894728 47 V 2.124150 2.803450 48 V 2.131752 2.725876 49 V 2.520721 3.916796 50 V 2.692142 3.874531 51 V 2.848678 3.816107 52 V 2.964980 4.168779 53 V 3.261369 5.745687 54 V 3.386829 4.283730 55 V 3.391092 4.841246 56 V 3.442947 4.273964 57 V 3.469055 4.374847 58 V 3.520319 5.266825 59 V 3.537948 4.356498 60 V 3.546001 4.874499 61 V 3.576774 4.652546 62 V 3.624769 5.100260 63 V 3.655261 4.630404 64 V 3.728729 5.432550 65 V 3.746044 4.483955 66 V 3.791343 4.390887 67 V 3.840600 5.867767 68 V 3.845318 5.719769 69 V 3.853582 4.874200 70 V 3.893928 4.735363 71 V 3.975113 4.554808 72 V 4.040032 4.858754 73 V 4.069536 5.020848 74 V 4.132805 4.952061 75 V 4.163498 4.815942 76 V 4.174733 4.780104 77 V 4.212566 5.139981 78 V 4.258530 5.111748 79 V 4.276140 5.027046 80 V 4.330182 5.242423 81 V 4.426600 5.148512 82 V 4.494718 5.245517 83 V 4.500648 5.224552 84 V 4.559788 5.252251 85 V 4.564165 5.828375 86 V 4.647586 6.523024 87 V 4.669152 6.344093 88 V 4.697598 5.625767 89 V 4.900282 5.875345 90 V 4.964865 6.461713 91 V 5.127290 6.528112 92 V 5.192389 6.530922 93 V 5.201548 6.898073 94 V 5.351759 7.346560 95 V 5.481840 7.311483 96 V 5.524743 7.906079 97 V 5.597009 7.159652 98 V 5.605622 7.370958 99 V 5.833313 7.114230 100 V 5.911496 7.217780 101 V 5.952017 7.497365 102 V 5.994220 7.702908 103 V 5.994623 7.186042 104 V 6.197596 7.364596 105 V 6.210745 7.195758 106 V 6.230082 7.292290 107 V 6.240859 7.440294 108 V 6.333646 7.688552 109 V 6.429402 8.085810 110 V 6.510625 7.459708 111 V 6.617232 7.745092 112 V 7.058566 9.259047 113 V 7.167573 8.844866 114 V 7.317113 8.946366 115 V 12.043372 27.824348 116 V 13.147501 31.313768 Total kinetic energy from orbitals= 1.110397257508D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.00000 0.00000 0.00000 0.00000 2 N(14) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 04:17:48 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H4N2\LOOS\27-Mar-2019\0\\ #p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\N\N,1,1.43687706\H,1,1. 01893091,2,111.61361711\H,1,1.01495037,2,106.79854321,3,106.64730213,1 \H,2,1.01893091,1,111.61361711,3,27.6651151,0\H,2,1.01495037,1,106.798 54321,5,106.64730213,1\\Version=ES64L-G09RevD.01\State=1-A\HF=-111.223 6092\MP2=-111.6639839\MP3=-111.6800779\PUHF=-111.2236092\PMP2-0=-111.6 639839\MP4SDQ=-111.6824978\CCSD=-111.6821403\CCSD(T)=-111.6986248\RMSD =8.846e-09\PG=C02 [X(H4N2)]\\@ IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 0 hours 4 minutes 25.3 seconds. File lengths (MBytes): RWF= 392 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 04:17:48 2019.