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/42959/Gau-130261.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 130262. 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 5-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=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 Fri Apr 5 08:00:17 2019, MaxMem= 13421772800 cpu: 1.6 (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 Fri Apr 5 08:00:17 2019, MaxMem= 13421772800 cpu: 1.3 (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 Fri Apr 5 08:00:18 2019, MaxMem= 13421772800 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 6 primitive shells out of 104 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 S 1 bf 5 - 5 0.000000000000 1.357652065013 -0.149440791602 0.5760000000D-01 0.1000000000D+01 Atom N1 Shell 6 P 3 bf 6 - 8 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 7 P 1 bf 9 - 11 0.000000000000 1.357652065013 -0.149440791602 0.5550000000D+00 0.1000000000D+01 Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 1.357652065013 -0.149440791602 0.1725000000D+00 0.1000000000D+01 Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 1.357652065013 -0.149440791602 0.4910000000D-01 0.1000000000D+01 Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 1.357652065013 -0.149440791602 0.1654000000D+01 0.1000000000D+01 Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 1.357652065013 -0.149440791602 0.4690000000D+00 0.1000000000D+01 Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 1.357652065013 -0.149440791602 0.1510000000D+00 0.1000000000D+01 Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 1.357652065013 -0.149440791602 0.1093000000D+01 0.1000000000D+01 Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 1.357652065013 -0.149440791602 0.3640000000D+00 0.1000000000D+01 Atom N2 Shell 15 S 7 bf 47 - 47 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 16 S 6 bf 48 - 48 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 17 S 1 bf 49 - 49 0.000000000000 -1.357652065013 -0.149440791602 0.1293000000D+01 0.1000000000D+01 Atom N2 Shell 18 S 1 bf 50 - 50 0.000000000000 -1.357652065013 -0.149440791602 0.1787000000D+00 0.1000000000D+01 Atom N2 Shell 19 S 1 bf 51 - 51 0.000000000000 -1.357652065013 -0.149440791602 0.5760000000D-01 0.1000000000D+01 Atom N2 Shell 20 P 3 bf 52 - 54 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 21 P 1 bf 55 - 57 0.000000000000 -1.357652065013 -0.149440791602 0.5550000000D+00 0.1000000000D+01 Atom N2 Shell 22 P 1 bf 58 - 60 0.000000000000 -1.357652065013 -0.149440791602 0.1725000000D+00 0.1000000000D+01 Atom N2 Shell 23 P 1 bf 61 - 63 0.000000000000 -1.357652065013 -0.149440791602 0.4910000000D-01 0.1000000000D+01 Atom N2 Shell 24 D 1 bf 64 - 68 0.000000000000 -1.357652065013 -0.149440791602 0.1654000000D+01 0.1000000000D+01 Atom N2 Shell 25 D 1 bf 69 - 73 0.000000000000 -1.357652065013 -0.149440791602 0.4690000000D+00 0.1000000000D+01 Atom N2 Shell 26 D 1 bf 74 - 78 0.000000000000 -1.357652065013 -0.149440791602 0.1510000000D+00 0.1000000000D+01 Atom N2 Shell 27 F 1 bf 79 - 85 0.000000000000 -1.357652065013 -0.149440791602 0.1093000000D+01 0.1000000000D+01 Atom N2 Shell 28 F 1 bf 86 - 92 0.000000000000 -1.357652065013 -0.149440791602 0.3640000000D+00 0.1000000000D+01 Atom H3 Shell 29 S 3 bf 93 - 93 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 30 S 1 bf 94 - 94 0.427990445146 2.066901491959 1.588759742658 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 31 S 1 bf 95 - 95 0.427990445146 2.066901491959 1.588759742658 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 32 S 1 bf 96 - 96 0.427990445146 2.066901491959 1.588759742658 0.2526000000D-01 0.1000000000D+01 Atom H3 Shell 33 P 1 bf 97 - 99 0.427990445146 2.066901491959 1.588759742658 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 34 P 1 bf 100 - 102 0.427990445146 2.066901491959 1.588759742658 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 35 P 1 bf 103 - 105 0.427990445146 2.066901491959 1.588759742658 0.1020000000D+00 0.1000000000D+01 Atom H3 Shell 36 D 1 bf 106 - 110 0.427990445146 2.066901491959 1.588759742658 0.1057000000D+01 0.1000000000D+01 Atom H3 Shell 37 D 1 bf 111 - 115 0.427990445146 2.066901491959 1.588759742658 0.2470000000D+00 0.1000000000D+01 Atom H4 Shell 38 S 3 bf 116 - 116 -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 39 S 1 bf 117 - 117 -1.793529597451 1.911962076662 -0.542674201445 0.3258000000D+00 0.1000000000D+01 Atom H4 Shell 40 S 1 bf 118 - 118 -1.793529597451 1.911962076662 -0.542674201445 0.1027000000D+00 0.1000000000D+01 Atom H4 Shell 41 S 1 bf 119 - 119 -1.793529597451 1.911962076662 -0.542674201445 0.2526000000D-01 0.1000000000D+01 Atom H4 Shell 42 P 1 bf 120 - 122 -1.793529597451 1.911962076662 -0.542674201445 0.1407000000D+01 0.1000000000D+01 Atom H4 Shell 43 P 1 bf 123 - 125 -1.793529597451 1.911962076662 -0.542674201445 0.3880000000D+00 0.1000000000D+01 Atom H4 Shell 44 P 1 bf 126 - 128 -1.793529597451 1.911962076662 -0.542674201445 0.1020000000D+00 0.1000000000D+01 Atom H4 Shell 45 D 1 bf 129 - 133 -1.793529597451 1.911962076662 -0.542674201445 0.1057000000D+01 0.1000000000D+01 Atom H4 Shell 46 D 1 bf 134 - 138 -1.793529597451 1.911962076662 -0.542674201445 0.2470000000D+00 0.1000000000D+01 Atom H5 Shell 47 S 3 bf 139 - 139 -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 48 S 1 bf 140 - 140 -0.427990445146 -2.066901491959 1.588759742658 0.3258000000D+00 0.1000000000D+01 Atom H5 Shell 49 S 1 bf 141 - 141 -0.427990445146 -2.066901491959 1.588759742658 0.1027000000D+00 0.1000000000D+01 Atom H5 Shell 50 S 1 bf 142 - 142 -0.427990445146 -2.066901491959 1.588759742658 0.2526000000D-01 0.1000000000D+01 Atom H5 Shell 51 P 1 bf 143 - 145 -0.427990445146 -2.066901491959 1.588759742658 0.1407000000D+01 0.1000000000D+01 Atom H5 Shell 52 P 1 bf 146 - 148 -0.427990445146 -2.066901491959 1.588759742658 0.3880000000D+00 0.1000000000D+01 Atom H5 Shell 53 P 1 bf 149 - 151 -0.427990445146 -2.066901491959 1.588759742658 0.1020000000D+00 0.1000000000D+01 Atom H5 Shell 54 D 1 bf 152 - 156 -0.427990445146 -2.066901491959 1.588759742658 0.1057000000D+01 0.1000000000D+01 Atom H5 Shell 55 D 1 bf 157 - 161 -0.427990445146 -2.066901491959 1.588759742658 0.2470000000D+00 0.1000000000D+01 Atom H6 Shell 56 S 3 bf 162 - 162 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 57 S 1 bf 163 - 163 1.793529597451 -1.911962076662 -0.542674201445 0.3258000000D+00 0.1000000000D+01 Atom H6 Shell 58 S 1 bf 164 - 164 1.793529597451 -1.911962076662 -0.542674201445 0.1027000000D+00 0.1000000000D+01 Atom H6 Shell 59 S 1 bf 165 - 165 1.793529597451 -1.911962076662 -0.542674201445 0.2526000000D-01 0.1000000000D+01 Atom H6 Shell 60 P 1 bf 166 - 168 1.793529597451 -1.911962076662 -0.542674201445 0.1407000000D+01 0.1000000000D+01 Atom H6 Shell 61 P 1 bf 169 - 171 1.793529597451 -1.911962076662 -0.542674201445 0.3880000000D+00 0.1000000000D+01 Atom H6 Shell 62 P 1 bf 172 - 174 1.793529597451 -1.911962076662 -0.542674201445 0.1020000000D+00 0.1000000000D+01 Atom H6 Shell 63 D 1 bf 175 - 179 1.793529597451 -1.911962076662 -0.542674201445 0.1057000000D+01 0.1000000000D+01 Atom H6 Shell 64 D 1 bf 180 - 184 1.793529597451 -1.911962076662 -0.542674201445 0.2470000000D+00 0.1000000000D+01 There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted cartesian basis functions of B symmetry. There are 92 symmetry adapted basis functions of A symmetry. There are 92 symmetry adapted basis functions of B symmetry. 184 basis functions, 252 primitive gaussians, 210 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 Fri Apr 5 08:00:18 2019, MaxMem= 13421772800 cpu: 0.9 (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= 184 RedAO= T EigKep= 5.67D-05 NBF= 92 92 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 92 92 Leave Link 302 at Fri Apr 5 08:00:18 2019, MaxMem= 13421772800 cpu: 4.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 08:00:18 2019, MaxMem= 13421772800 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.53D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -111.403380866409 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) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Fri Apr 5 08:00:18 2019, MaxMem= 13421772800 cpu: 7.2 (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. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=217485352. IVT= 157662 IEndB= 157662 NGot= 13421772800 MDV= 13276718359 LenX= 13276718359 LenY= 13276673818 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -111.114052456885 DIIS: error= 4.12D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -111.114052456885 IErMin= 1 ErrMin= 4.12D-02 ErrMax= 4.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-01 BMatP= 2.60D-01 IDIUse=3 WtCom= 5.88D-01 WtEn= 4.12D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.409 Goal= None Shift= 0.000 GapD= 0.409 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.82D-03 MaxDP=7.23D-02 OVMax= 1.04D-01 Cycle 2 Pass 1 IDiag 1: E= -111.199793809674 Delta-E= -0.085741352789 Rises=F Damp=F DIIS: error= 1.71D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -111.199793809674 IErMin= 2 ErrMin= 1.71D-02 ErrMax= 1.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-02 BMatP= 2.60D-01 IDIUse=3 WtCom= 8.29D-01 WtEn= 1.71D-01 Coeff-Com: 0.201D+00 0.799D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.167D+00 0.833D+00 Gap= 0.474 Goal= None Shift= 0.000 RMSDP=7.91D-04 MaxDP=2.32D-02 DE=-8.57D-02 OVMax= 5.29D-02 Cycle 3 Pass 1 IDiag 1: E= -111.224132317639 Delta-E= -0.024338507965 Rises=F Damp=F DIIS: error= 4.60D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -111.224132317639 IErMin= 3 ErrMin= 4.60D-03 ErrMax= 4.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-03 BMatP= 3.55D-02 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.60D-02 Coeff-Com: -0.250D-01 0.212D+00 0.813D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.239D-01 0.202D+00 0.821D+00 Gap= 0.441 Goal= None Shift= 0.000 RMSDP=1.75D-04 MaxDP=3.84D-03 DE=-2.43D-02 OVMax= 1.29D-02 Cycle 4 Pass 1 IDiag 1: E= -111.226928203074 Delta-E= -0.002795885435 Rises=F Damp=F DIIS: error= 4.97D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -111.226928203074 IErMin= 4 ErrMin= 4.97D-04 ErrMax= 4.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 3.53D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.97D-03 Coeff-Com: -0.909D-03-0.205D-01-0.287D-01 0.105D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.904D-03-0.204D-01-0.286D-01 0.105D+01 Gap= 0.442 Goal= None Shift= 0.000 RMSDP=3.21D-05 MaxDP=1.20D-03 DE=-2.80D-03 OVMax= 1.87D-03 Cycle 5 Pass 1 IDiag 1: E= -111.226963132800 Delta-E= -0.000034929726 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -111.226963132800 IErMin= 5 ErrMin= 1.33D-04 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 1.91D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: 0.179D-02-0.114D-01-0.519D-01-0.215D+00 0.128D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.179D-02-0.114D-01-0.518D-01-0.215D+00 0.128D+01 Gap= 0.442 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=7.44D-04 DE=-3.49D-05 OVMax= 1.03D-03 Cycle 6 Pass 1 IDiag 1: E= -111.226967953127 Delta-E= -0.000004820327 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -111.226967953127 IErMin= 6 ErrMin= 2.24D-05 ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-08 BMatP= 1.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-03 0.309D-02 0.132D-01 0.192D-01-0.316D+00 0.128D+01 Coeff: -0.362D-03 0.309D-02 0.132D-01 0.192D-01-0.316D+00 0.128D+01 Gap= 0.443 Goal= None Shift= 0.000 RMSDP=3.66D-06 MaxDP=1.90D-04 DE=-4.82D-06 OVMax= 2.42D-04 Cycle 7 Pass 1 IDiag 1: E= -111.226968104628 Delta-E= -0.000000151501 Rises=F Damp=F DIIS: error= 4.07D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -111.226968104628 IErMin= 7 ErrMin= 4.07D-06 ErrMax= 4.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 4.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-04 0.373D-04-0.173D-03 0.353D-02 0.999D-02-0.220D+00 Coeff-Com: 0.121D+01 Coeff: -0.192D-04 0.373D-04-0.173D-03 0.353D-02 0.999D-02-0.220D+00 Coeff: 0.121D+01 Gap= 0.443 Goal= None Shift= 0.000 RMSDP=5.36D-07 MaxDP=2.46D-05 DE=-1.52D-07 OVMax= 4.45D-05 Cycle 8 Pass 1 IDiag 1: E= -111.226968110141 Delta-E= -0.000000005512 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -111.226968110141 IErMin= 8 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-11 BMatP= 1.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-04-0.114D-03-0.533D-03-0.191D-02 0.153D-01-0.546D-01 Coeff-Com: -0.545D-01 0.110D+01 Coeff: 0.145D-04-0.114D-03-0.533D-03-0.191D-02 0.153D-01-0.546D-01 Coeff: -0.545D-01 0.110D+01 Gap= 0.443 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=5.10D-06 DE=-5.51D-09 OVMax= 1.14D-05 Cycle 9 Pass 1 IDiag 1: E= -111.226968110396 Delta-E= -0.000000000255 Rises=F Damp=F DIIS: error= 3.81D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -111.226968110396 IErMin= 9 ErrMin= 3.81D-07 ErrMax= 3.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-12 BMatP= 8.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-05 0.213D-04 0.118D-03-0.650D-04-0.255D-02 0.211D-01 Coeff-Com: -0.463D-01-0.239D+00 0.127D+01 Coeff: -0.168D-05 0.213D-04 0.118D-03-0.650D-04-0.255D-02 0.211D-01 Coeff: -0.463D-01-0.239D+00 0.127D+01 Gap= 0.443 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=8.59D-07 DE=-2.55D-10 OVMax= 3.16D-06 Cycle 10 Pass 1 IDiag 1: E= -111.226968110412 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 9.46D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -111.226968110412 IErMin=10 ErrMin= 9.46D-08 ErrMax= 9.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-13 BMatP= 4.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-06-0.451D-05-0.295D-04 0.810D-04 0.522D-03-0.643D-02 Coeff-Com: 0.219D-01 0.411D-01-0.462D+00 0.141D+01 Coeff: 0.163D-06-0.451D-05-0.295D-04 0.810D-04 0.522D-03-0.643D-02 Coeff: 0.219D-01 0.411D-01-0.462D+00 0.141D+01 Gap= 0.443 Goal= None Shift= 0.000 RMSDP=7.92D-09 MaxDP=3.10D-07 DE=-1.63D-11 OVMax= 8.50D-07 SCF Done: E(ROHF) = -111.226968110 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.110052764383D+02 PE=-3.440341549679D+02 EE= 8.032890467394D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Fri Apr 5 08:00:22 2019, MaxMem= 13421772800 cpu: 77.0 (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= 2.53D-02 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 1.81D-04 Largest core mixing into a valence orbital is 3.10D-05 Largest valence mixing into a core orbital is 1.81D-04 Largest core mixing into a valence orbital is 3.10D-05 Range of M.O.s used for correlation: 3 184 NBasis= 184 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 182 NOA= 7 NOB= 7 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.26161428D+02 **** Warning!!: The largest beta MO coefficient is 0.26161428D+02 Singles contribution to E2= -0.2256830170D-13 Leave Link 801 at Fri Apr 5 08:00:22 2019, MaxMem= 13421772800 cpu: 17.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 7 LenV= 13420678538 LASXX= 10248649 LTotXX= 10248649 LenRXX= 20681890 LTotAB= 10433241 MaxLAS= 14752920 LenRXY= 0 NonZer= 30930539 LenScr= 46858240 LnRSAI= 14752920 LnScr1= 22544384 LExtra= 0 Total= 104837434 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 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= 13420678538 LASXX= 10248649 LTotXX= 10248649 LenRXX= 19896881 LTotAB= 9648232 MaxLAS= 14752920 LenRXY= 0 NonZer= 30145530 LenScr= 45613056 LnRSAI= 14752920 LnScr1= 22544384 LExtra= 0 Total= 102807241 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 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 = 0.1540866751D-01 E2= -0.5238461231D-01 alpha-beta T2 = 0.9403012651D-01 E2= -0.3449523028D+00 beta-beta T2 = 0.1540866751D-01 E2= -0.5238461231D-01 ANorm= 0.1060588262D+01 E2 = -0.4497215274D+00 EUMP2 = -0.11167668963781D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.11122696811D+03 E(PMP2)= -0.11167668964D+03 Leave Link 804 at Fri Apr 5 08:00:28 2019, MaxMem= 13421772800 cpu: 142.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. 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. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=217329364. 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= 17020 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= 140 NAB= 49 NAA= 21 NBB= 21. DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. MP4(R+Q)= 0.24611185D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 9.3942538D-02 conv= 1.00D-05. RLE energy= -0.4402445953 E3= -0.14930248D-01 EROMP3= -0.11169161989D+03 E4(SDQ)= -0.23511435D-02 ROMP4(SDQ)= -0.11169397103D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.44004059 E(Corr)= -111.66700870 NORM(A)= 0.10575992D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.4917489D-01 conv= 1.00D-05. RLE energy= -0.4433329129 DE(Corr)= -0.45472082 E(CORR)= -111.68168893 Delta=-1.47D-02 NORM(A)= 0.10583998D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.7109515D-01 conv= 1.00D-05. RLE energy= -0.4552973944 DE(Corr)= -0.45679150 E(CORR)= -111.68375961 Delta=-2.07D-03 NORM(A)= 0.10627227D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.0075176D-01 conv= 1.00D-05. RLE energy= -0.4691653674 DE(Corr)= -0.46127365 E(CORR)= -111.68824176 Delta=-4.48D-03 NORM(A)= 0.10698445D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.8002076D-02 conv= 1.00D-05. RLE energy= -0.4665301739 DE(Corr)= -0.46777923 E(CORR)= -111.69474734 Delta=-6.51D-03 NORM(A)= 0.10685120D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.1333066D-03 conv= 1.00D-05. RLE energy= -0.4666128146 DE(Corr)= -0.46655853 E(CORR)= -111.69352664 Delta= 1.22D-03 NORM(A)= 0.10685892D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.3952129D-03 conv= 1.00D-05. RLE energy= -0.4666033778 DE(Corr)= -0.46660433 E(CORR)= -111.69357244 Delta=-4.58D-05 NORM(A)= 0.10685972D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 6.8886807D-04 conv= 1.00D-05. RLE energy= -0.4666055925 DE(Corr)= -0.46660841 E(CORR)= -111.69357652 Delta=-4.07D-06 NORM(A)= 0.10685984D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.8023197D-04 conv= 1.00D-05. RLE energy= -0.4666056908 DE(Corr)= -0.46660458 E(CORR)= -111.69357269 Delta= 3.83D-06 NORM(A)= 0.10685998D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.2723015D-04 conv= 1.00D-05. RLE energy= -0.4666042044 DE(Corr)= -0.46660536 E(CORR)= -111.69357347 Delta=-7.83D-07 NORM(A)= 0.10685990D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.6096969D-05 conv= 1.00D-05. RLE energy= -0.4666050595 DE(Corr)= -0.46660497 E(CORR)= -111.69357308 Delta= 3.88D-07 NORM(A)= 0.10685993D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.7615074D-05 conv= 1.00D-05. RLE energy= -0.4666050579 DE(Corr)= -0.46660505 E(CORR)= -111.69357316 Delta=-7.88D-08 NORM(A)= 0.10685994D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 9.0879152D-06 conv= 1.00D-05. RLE energy= -0.4666051648 DE(Corr)= -0.46660514 E(CORR)= -111.69357325 Delta=-8.49D-08 NORM(A)= 0.10685995D+01 CI/CC converged in 13 iterations to DelEn=-8.49D-08 Conv= 1.00D-07 ErrA1= 9.09D-06 Conv= 1.00D-05 Largest amplitude= 2.19D-02 Time for triples= 31659.84 seconds. T4(CCSD)= -0.18149196D-01 T5(CCSD)= 0.44192169D-03 CCSD(T)= -0.11171128052D+03 Discarding MO integrals. Leave Link 913 at Fri Apr 5 08:27:08 2019, MaxMem= 13421772800 cpu: 37076.5 (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) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -15.57259 -15.57214 -1.25493 -1.01023 -0.67481 Alpha occ. eigenvalues -- -0.66658 -0.60404 -0.41686 -0.41336 Alpha virt. eigenvalues -- 0.02918 0.04236 0.04865 0.05187 0.12881 Alpha virt. eigenvalues -- 0.13161 0.13691 0.14698 0.15578 0.17337 Alpha virt. eigenvalues -- 0.17374 0.20175 0.20999 0.24246 0.26953 Alpha virt. eigenvalues -- 0.29546 0.30085 0.30512 0.34727 0.35771 Alpha virt. eigenvalues -- 0.35840 0.36402 0.38231 0.38564 0.43521 Alpha virt. eigenvalues -- 0.44165 0.45868 0.46329 0.48730 0.48832 Alpha virt. eigenvalues -- 0.55538 0.56209 0.58026 0.62834 0.63575 Alpha virt. eigenvalues -- 0.65608 0.66696 0.68236 0.69554 0.81024 Alpha virt. eigenvalues -- 0.83071 0.85016 0.86353 0.86523 0.89331 Alpha virt. eigenvalues -- 0.91430 0.92647 0.92746 0.97228 1.00059 Alpha virt. eigenvalues -- 1.00251 1.02314 1.03762 1.04776 1.08538 Alpha virt. eigenvalues -- 1.08597 1.09190 1.10625 1.11903 1.15050 Alpha virt. eigenvalues -- 1.15071 1.19682 1.20278 1.22628 1.22696 Alpha virt. eigenvalues -- 1.28255 1.28328 1.32679 1.38319 1.42819 Alpha virt. eigenvalues -- 1.43934 1.44641 1.51313 1.55031 1.57359 Alpha virt. eigenvalues -- 1.71109 1.73763 1.74084 1.78848 1.81470 Alpha virt. eigenvalues -- 1.83643 1.87698 1.95625 1.97530 2.01975 Alpha virt. eigenvalues -- 2.03534 2.05539 2.06641 2.10324 2.12573 Alpha virt. eigenvalues -- 2.15642 2.17852 2.22356 2.25496 2.30102 Alpha virt. eigenvalues -- 2.36292 2.37897 2.40685 2.43580 2.45657 Alpha virt. eigenvalues -- 2.49150 2.51429 2.59842 2.68706 2.72423 Alpha virt. eigenvalues -- 2.77328 2.94752 3.50976 3.54219 3.75313 Alpha virt. eigenvalues -- 3.76513 3.82453 4.00069 4.06554 4.11114 Alpha virt. eigenvalues -- 4.12879 4.16788 4.18238 4.24469 4.25307 Alpha virt. eigenvalues -- 4.26839 4.29967 4.34405 4.34995 4.44104 Alpha virt. eigenvalues -- 4.45822 4.47253 4.51190 4.51687 4.56895 Alpha virt. eigenvalues -- 4.61499 4.63577 4.69964 4.72904 4.75802 Alpha virt. eigenvalues -- 4.82310 4.84634 4.88228 4.91447 4.94843 Alpha virt. eigenvalues -- 4.97186 4.98244 5.03872 5.14538 5.14646 Alpha virt. eigenvalues -- 5.17159 5.21568 5.29806 5.44148 5.54146 Alpha virt. eigenvalues -- 5.62492 5.68224 5.71751 5.76521 5.92761 Alpha virt. eigenvalues -- 5.93544 5.97937 5.99386 6.12162 6.14116 Alpha virt. eigenvalues -- 6.16200 6.16910 6.34924 6.37796 6.59453 Alpha virt. eigenvalues -- 6.73983 6.81739 6.96188 7.07433 7.17735 Alpha virt. eigenvalues -- 7.38725 7.74415 7.74855 16.53959 16.75826 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.57259 -15.57214 -1.25493 -1.01023 -0.67481 1 1 N 1S 0.69142 0.69143 -0.13747 -0.12653 0.01174 2 2S -0.00530 -0.00575 0.33449 0.31247 -0.03238 3 3S 0.02991 0.03025 0.08171 0.07919 -0.00775 4 4S 0.00162 -0.00720 0.15113 0.20745 -0.03844 5 5S 0.00099 -0.00373 0.00740 0.01414 -0.00711 6 6PX -0.00085 -0.00086 -0.01299 -0.03313 0.04458 7 6PY -0.00079 -0.00088 -0.03936 0.06043 0.08362 8 6PZ 0.00098 0.00099 0.01632 0.02479 0.16297 9 7PX 0.00037 0.00035 -0.02035 -0.04500 0.05051 10 7PY 0.00004 0.00242 -0.05530 0.07268 0.10473 11 7PZ -0.00048 -0.00057 0.02505 0.03476 0.20118 12 8PX 0.00065 0.00072 0.00965 -0.01181 0.02025 13 8PY -0.00076 0.00413 -0.01022 0.02972 0.04224 14 8PZ -0.00032 -0.00187 0.00097 0.00732 0.10304 15 9PX -0.00002 0.00003 0.00068 0.00047 0.00163 16 9PY -0.00026 0.00117 0.00175 0.00275 0.00051 17 9PZ 0.00005 0.00019 -0.00132 0.00025 0.00532 18 10D 0 -0.00002 0.00006 -0.00235 0.00270 0.00985 19 10D+1 0.00006 0.00011 0.00163 0.00227 0.00013 20 10D-1 0.00008 0.00006 0.00046 0.00265 0.00100 21 10D+2 -0.00002 0.00014 -0.00372 0.00546 0.00142 22 10D-2 -0.00003 -0.00006 -0.00075 -0.00129 0.00165 23 11D 0 0.00015 0.00067 -0.00545 0.00410 0.01973 24 11D+1 0.00012 -0.00022 0.00150 0.00320 -0.00006 25 11D-1 -0.00017 -0.00001 0.00089 0.00682 -0.00566 26 11D+2 0.00017 0.00127 -0.00987 0.00889 0.00668 27 11D-2 0.00010 0.00007 -0.00146 -0.00273 0.00168 28 12D 0 -0.00019 0.00022 -0.00108 -0.00051 0.00850 29 12D+1 0.00006 -0.00019 -0.00411 -0.00194 -0.00058 30 12D-1 -0.00036 0.00075 -0.00123 0.00084 0.00076 31 12D+2 -0.00021 0.00050 -0.00439 0.00072 0.00412 32 12D-2 -0.00061 0.00015 -0.00432 0.00011 0.00803 33 13F 0 0.00014 0.00012 0.00088 0.00083 -0.00172 34 13F+1 0.00014 0.00014 0.00125 0.00128 0.00115 35 13F-1 0.00008 0.00005 0.00316 0.00098 -0.00119 36 13F+2 -0.00005 -0.00008 -0.00089 -0.00080 -0.00178 37 13F-2 0.00010 0.00011 0.00042 0.00061 0.00006 38 13F+3 -0.00010 -0.00008 -0.00069 -0.00008 0.00028 39 13F-3 0.00009 0.00005 0.00383 0.00114 -0.00188 40 14F 0 -0.00007 -0.00019 -0.00091 0.00111 0.00135 41 14F+1 -0.00023 -0.00019 -0.00067 0.00074 -0.00075 42 14F-1 -0.00025 -0.00049 0.00071 0.00107 -0.00097 43 14F+2 -0.00007 0.00039 -0.00084 0.00027 -0.00049 44 14F-2 -0.00023 -0.00014 -0.00069 0.00097 -0.00090 45 14F+3 -0.00005 0.00022 0.00069 -0.00038 0.00005 46 14F-3 -0.00036 -0.00046 0.00032 0.00061 -0.00269 47 2 N 1S 0.69142 -0.69143 -0.13747 0.12653 0.01174 48 2S -0.00530 0.00575 0.33449 -0.31247 -0.03238 49 3S 0.02991 -0.03025 0.08171 -0.07919 -0.00775 50 4S 0.00162 0.00720 0.15113 -0.20745 -0.03844 51 5S 0.00099 0.00373 0.00740 -0.01414 -0.00711 52 6PX 0.00085 -0.00086 0.01299 -0.03313 -0.04458 53 6PY 0.00079 -0.00088 0.03936 0.06043 -0.08362 54 6PZ 0.00098 -0.00099 0.01632 -0.02479 0.16297 55 7PX -0.00037 0.00035 0.02035 -0.04500 -0.05051 56 7PY -0.00004 0.00242 0.05530 0.07268 -0.10473 57 7PZ -0.00048 0.00057 0.02505 -0.03476 0.20118 58 8PX -0.00065 0.00072 -0.00965 -0.01181 -0.02025 59 8PY 0.00076 0.00413 0.01022 0.02972 -0.04224 60 8PZ -0.00032 0.00187 0.00097 -0.00732 0.10304 61 9PX 0.00002 0.00003 -0.00068 0.00047 -0.00163 62 9PY 0.00026 0.00117 -0.00175 0.00275 -0.00051 63 9PZ 0.00005 -0.00019 -0.00132 -0.00025 0.00532 64 10D 0 -0.00002 -0.00006 -0.00235 -0.00270 0.00985 65 10D+1 -0.00006 0.00011 -0.00163 0.00227 -0.00013 66 10D-1 -0.00008 0.00006 -0.00046 0.00265 -0.00100 67 10D+2 -0.00002 -0.00014 -0.00372 -0.00546 0.00142 68 10D-2 -0.00003 0.00006 -0.00075 0.00129 0.00165 69 11D 0 0.00015 -0.00067 -0.00545 -0.00410 0.01973 70 11D+1 -0.00012 -0.00022 -0.00150 0.00320 0.00006 71 11D-1 0.00017 -0.00001 -0.00089 0.00682 0.00566 72 11D+2 0.00017 -0.00127 -0.00987 -0.00889 0.00668 73 11D-2 0.00010 -0.00007 -0.00146 0.00273 0.00168 74 12D 0 -0.00019 -0.00022 -0.00108 0.00051 0.00850 75 12D+1 -0.00006 -0.00019 0.00411 -0.00194 0.00058 76 12D-1 0.00036 0.00075 0.00123 0.00084 -0.00076 77 12D+2 -0.00021 -0.00050 -0.00439 -0.00072 0.00412 78 12D-2 -0.00061 -0.00015 -0.00432 -0.00011 0.00803 79 13F 0 0.00014 -0.00012 0.00088 -0.00083 -0.00172 80 13F+1 -0.00014 0.00014 -0.00125 0.00128 -0.00115 81 13F-1 -0.00008 0.00005 -0.00316 0.00098 0.00119 82 13F+2 -0.00005 0.00008 -0.00089 0.00080 -0.00178 83 13F-2 0.00010 -0.00011 0.00042 -0.00061 0.00006 84 13F+3 0.00010 -0.00008 0.00069 -0.00008 -0.00028 85 13F-3 -0.00009 0.00005 -0.00383 0.00114 0.00188 86 14F 0 -0.00007 0.00019 -0.00091 -0.00111 0.00135 87 14F+1 0.00023 -0.00019 0.00067 0.00074 0.00075 88 14F-1 0.00025 -0.00049 -0.00071 0.00107 0.00097 89 14F+2 -0.00007 -0.00039 -0.00084 -0.00027 -0.00049 90 14F-2 -0.00023 0.00014 -0.00069 -0.00097 -0.00090 91 14F+3 0.00005 0.00022 -0.00069 -0.00038 -0.00005 92 14F-3 0.00036 -0.00046 -0.00032 0.00061 0.00269 93 3 H 1S 0.00028 0.00022 0.05248 0.07783 0.11731 94 2S 0.00040 0.00179 0.05356 0.08402 0.18651 95 3S -0.00009 -0.00081 -0.00288 -0.00272 0.02413 96 4S -0.00005 -0.00031 -0.00004 -0.00335 -0.00409 97 5PX 0.00002 0.00004 -0.00157 -0.00281 -0.00304 98 5PY 0.00005 0.00006 -0.00323 -0.00280 -0.00468 99 5PZ 0.00012 0.00014 -0.00553 -0.00880 -0.01108 100 6PX 0.00000 -0.00027 -0.00089 -0.00357 -0.00455 101 6PY 0.00028 -0.00015 -0.00656 -0.00129 -0.00483 102 6PZ -0.00005 -0.00021 -0.00262 -0.00491 -0.01818 103 7PX -0.00016 -0.00006 0.00191 -0.00084 0.00371 104 7PY 0.00019 0.00001 0.00025 0.00255 0.00628 105 7PZ -0.00013 0.00036 0.00555 0.00784 0.00999 106 8D 0 -0.00019 -0.00027 0.00027 0.00162 0.00373 107 8D+1 -0.00006 -0.00006 0.00009 0.00095 0.00210 108 8D-1 -0.00020 -0.00016 0.00116 0.00118 0.00261 109 8D+2 0.00011 -0.00005 -0.00065 -0.00015 -0.00019 110 8D-2 -0.00005 -0.00002 0.00034 0.00030 0.00067 111 9D 0 0.00010 0.00004 -0.00275 -0.00206 -0.00017 112 9D+1 0.00001 0.00009 -0.00158 -0.00061 -0.00078 113 9D-1 0.00010 -0.00004 0.00027 -0.00195 -0.00339 114 9D+2 0.00011 0.00017 -0.00010 0.00094 0.00009 115 9D-2 0.00016 0.00003 0.00082 0.00020 -0.00177 116 4 H 1S 0.00021 0.00025 0.05247 0.08104 -0.04148 117 2S 0.00051 0.00117 0.05722 0.08741 -0.06014 118 3S -0.00182 -0.00003 -0.00819 -0.00811 0.01428 119 4S -0.00006 -0.00012 -0.00168 -0.00183 0.00456 120 5PX -0.00016 -0.00015 0.00604 0.00956 -0.00451 121 5PY 0.00006 0.00003 -0.00284 -0.00212 0.00363 122 5PZ -0.00001 -0.00005 0.00160 0.00272 0.00247 123 6PX 0.00014 -0.00002 0.00315 0.00610 -0.00733 124 6PY 0.00029 -0.00015 -0.00488 -0.00058 0.00955 125 6PZ 0.00028 -0.00004 0.00239 0.00312 0.00910 126 7PX -0.00035 -0.00012 -0.00768 -0.00896 0.00839 127 7PY 0.00028 0.00008 0.00134 0.00271 -0.00097 128 7PZ -0.00004 -0.00015 0.00044 -0.00280 0.00652 129 8D 0 0.00014 0.00013 -0.00063 -0.00103 0.00163 130 8D+1 -0.00001 -0.00009 0.00022 0.00090 0.00087 131 8D-1 0.00000 0.00002 -0.00042 -0.00023 -0.00009 132 8D+2 -0.00018 -0.00027 0.00011 0.00171 -0.00079 133 8D-2 0.00019 0.00012 -0.00107 -0.00102 0.00213 134 9D 0 0.00008 0.00007 0.00237 0.00169 0.00107 135 9D+1 0.00014 -0.00006 -0.00084 -0.00110 0.00209 136 9D-1 0.00003 -0.00006 -0.00091 0.00056 -0.00035 137 9D+2 0.00026 0.00000 -0.00146 -0.00162 -0.00164 138 9D-2 -0.00003 0.00003 0.00043 0.00130 0.00207 139 5 H 1S 0.00028 -0.00022 0.05248 -0.07783 0.11731 140 2S 0.00040 -0.00179 0.05356 -0.08402 0.18651 141 3S -0.00009 0.00081 -0.00288 0.00272 0.02413 142 4S -0.00005 0.00031 -0.00004 0.00335 -0.00409 143 5PX -0.00002 0.00004 0.00157 -0.00281 0.00304 144 5PY -0.00005 0.00006 0.00323 -0.00280 0.00468 145 5PZ 0.00012 -0.00014 -0.00553 0.00880 -0.01108 146 6PX 0.00000 -0.00027 0.00089 -0.00357 0.00455 147 6PY -0.00028 -0.00015 0.00656 -0.00129 0.00483 148 6PZ -0.00005 0.00021 -0.00262 0.00491 -0.01818 149 7PX 0.00016 -0.00006 -0.00191 -0.00084 -0.00371 150 7PY -0.00019 0.00001 -0.00025 0.00255 -0.00628 151 7PZ -0.00013 -0.00036 0.00555 -0.00784 0.00999 152 8D 0 -0.00019 0.00027 0.00027 -0.00162 0.00373 153 8D+1 0.00006 -0.00006 -0.00009 0.00095 -0.00210 154 8D-1 0.00020 -0.00016 -0.00116 0.00118 -0.00261 155 8D+2 0.00011 0.00005 -0.00065 0.00015 -0.00019 156 8D-2 -0.00005 0.00002 0.00034 -0.00030 0.00067 157 9D 0 0.00010 -0.00004 -0.00275 0.00206 -0.00017 158 9D+1 -0.00001 0.00009 0.00158 -0.00061 0.00078 159 9D-1 -0.00010 -0.00004 -0.00027 -0.00195 0.00339 160 9D+2 0.00011 -0.00017 -0.00010 -0.00094 0.00009 161 9D-2 0.00016 -0.00003 0.00082 -0.00020 -0.00177 162 6 H 1S 0.00021 -0.00025 0.05247 -0.08104 -0.04148 163 2S 0.00051 -0.00117 0.05722 -0.08741 -0.06014 164 3S -0.00182 0.00003 -0.00819 0.00811 0.01428 165 4S -0.00006 0.00012 -0.00168 0.00183 0.00456 166 5PX 0.00016 -0.00015 -0.00604 0.00956 0.00451 167 5PY -0.00006 0.00003 0.00284 -0.00212 -0.00363 168 5PZ -0.00001 0.00005 0.00160 -0.00272 0.00247 169 6PX -0.00014 -0.00002 -0.00315 0.00610 0.00733 170 6PY -0.00029 -0.00015 0.00488 -0.00058 -0.00955 171 6PZ 0.00028 0.00004 0.00239 -0.00312 0.00910 172 7PX 0.00035 -0.00012 0.00768 -0.00896 -0.00839 173 7PY -0.00028 0.00008 -0.00134 0.00271 0.00097 174 7PZ -0.00004 0.00015 0.00044 0.00280 0.00652 175 8D 0 0.00014 -0.00013 -0.00063 0.00103 0.00163 176 8D+1 0.00001 -0.00009 -0.00022 0.00090 -0.00087 177 8D-1 0.00000 0.00002 0.00042 -0.00023 0.00009 178 8D+2 -0.00018 0.00027 0.00011 -0.00171 -0.00079 179 8D-2 0.00019 -0.00012 -0.00107 0.00102 0.00213 180 9D 0 0.00008 -0.00007 0.00237 -0.00169 0.00107 181 9D+1 -0.00014 -0.00006 0.00084 -0.00110 -0.00209 182 9D-1 -0.00003 -0.00006 0.00091 0.00056 0.00035 183 9D+2 0.00026 0.00000 -0.00146 0.00162 -0.00164 184 9D-2 -0.00003 -0.00003 0.00043 -0.00130 0.00207 6 7 8 9 10 O O O O V Eigenvalues -- -0.66658 -0.60404 -0.41686 -0.41336 0.02918 1 1 N 1S -0.01789 -0.00111 -0.04457 -0.03196 -0.01445 2 2S 0.04680 0.00124 0.12045 0.08648 0.03847 3 3S 0.01230 0.00303 0.03290 0.02478 0.00623 4 4S 0.10355 0.03324 0.27870 0.17815 0.88984 5 5S 0.02273 0.00630 0.18411 0.05912 1.84576 6 6PX 0.16947 -0.09243 0.09387 0.17545 -0.00393 7 6PY 0.01469 0.18218 0.02821 0.09238 0.01859 8 6PZ 0.07029 -0.04243 -0.19144 -0.10323 0.01407 9 7PX 0.20729 -0.11203 0.12171 0.22216 -0.02355 10 7PY 0.01890 0.23492 0.03737 0.12669 0.05763 11 7PZ 0.08206 -0.05168 -0.24186 -0.13526 0.04894 12 8PX 0.09960 -0.05726 0.08958 0.17417 -0.10361 13 8PY -0.00506 0.12648 0.00277 0.09554 0.16410 14 8PZ 0.03983 -0.02066 -0.18079 -0.10219 0.20920 15 9PX 0.00493 -0.00006 0.01363 0.02538 0.10968 16 9PY -0.00322 0.00626 -0.02721 0.01297 0.19521 17 9PZ -0.00164 -0.00015 -0.02834 -0.01349 0.24517 18 10D 0 0.00702 0.00098 -0.00470 0.00341 0.00044 19 10D+1 0.00111 0.00119 0.00197 0.00255 -0.00001 20 10D-1 0.00400 0.00294 -0.00526 0.00500 -0.00025 21 10D+2 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0.00000 0.00012 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.96318 0.98159 0.98159 0.00000 2 2S 0.90835 0.45418 0.45418 0.00000 3 3S 0.19706 0.09853 0.09853 0.00000 4 4S 0.53828 0.26914 0.26914 0.00000 5 5S 0.04490 0.02245 0.02245 0.00000 6 6PX 0.35389 0.17695 0.17695 0.00000 7 6PY 0.25701 0.12851 0.12851 0.00000 8 6PZ 0.35844 0.17922 0.17922 0.00000 9 7PX 0.63418 0.31709 0.31709 0.00000 10 7PY 0.51159 0.25579 0.25579 0.00000 11 7PZ 0.64412 0.32206 0.32206 0.00000 12 8PX 0.31950 0.15975 0.15975 0.00000 13 8PY 0.18443 0.09221 0.09221 0.00000 14 8PZ 0.34012 0.17006 0.17006 0.00000 15 9PX 0.01258 0.00629 0.00629 0.00000 16 9PY -0.00309 -0.00155 -0.00155 0.00000 17 9PZ 0.01396 0.00698 0.00698 0.00000 18 10D 0 0.00277 0.00138 0.00138 0.00000 19 10D+1 0.00022 0.00011 0.00011 0.00000 20 10D-1 0.00147 0.00073 0.00073 0.00000 21 10D+2 0.00332 0.00166 0.00166 0.00000 22 10D-2 0.00116 0.00058 0.00058 0.00000 23 11D 0 0.01340 0.00670 0.00670 0.00000 24 11D+1 0.00077 0.00038 0.00038 0.00000 25 11D-1 0.01339 0.00670 0.00670 0.00000 26 11D+2 0.01909 0.00954 0.00954 0.00000 27 11D-2 0.01161 0.00580 0.00580 0.00000 28 12D 0 -0.00018 -0.00009 -0.00009 0.00000 29 12D+1 -0.00011 -0.00006 -0.00006 0.00000 30 12D-1 0.00004 0.00002 0.00002 0.00000 31 12D+2 -0.00144 -0.00072 -0.00072 0.00000 32 12D-2 0.00009 0.00004 0.00004 0.00000 33 13F 0 0.00024 0.00012 0.00012 0.00000 34 13F+1 0.00024 0.00012 0.00012 0.00000 35 13F-1 0.00062 0.00031 0.00031 0.00000 36 13F+2 0.00041 0.00020 0.00020 0.00000 37 13F-2 0.00005 0.00003 0.00003 0.00000 38 13F+3 0.00044 0.00022 0.00022 0.00000 39 13F-3 0.00085 0.00042 0.00042 0.00000 40 14F 0 0.00115 0.00058 0.00058 0.00000 41 14F+1 -0.00010 -0.00005 -0.00005 0.00000 42 14F-1 0.00034 0.00017 0.00017 0.00000 43 14F+2 0.00127 0.00063 0.00063 0.00000 44 14F-2 -0.00015 -0.00008 -0.00008 0.00000 45 14F+3 0.00268 0.00134 0.00134 0.00000 46 14F-3 -0.00035 -0.00017 -0.00017 0.00000 47 2 N 1S 1.96318 0.98159 0.98159 0.00000 48 2S 0.90835 0.45418 0.45418 0.00000 49 3S 0.19706 0.09853 0.09853 0.00000 50 4S 0.53828 0.26914 0.26914 0.00000 51 5S 0.04490 0.02245 0.02245 0.00000 52 6PX 0.35389 0.17695 0.17695 0.00000 53 6PY 0.25701 0.12851 0.12851 0.00000 54 6PZ 0.35844 0.17922 0.17922 0.00000 55 7PX 0.63418 0.31709 0.31709 0.00000 56 7PY 0.51159 0.25579 0.25579 0.00000 57 7PZ 0.64412 0.32206 0.32206 0.00000 58 8PX 0.31950 0.15975 0.15975 0.00000 59 8PY 0.18443 0.09221 0.09221 0.00000 60 8PZ 0.34012 0.17006 0.17006 0.00000 61 9PX 0.01258 0.00629 0.00629 0.00000 62 9PY -0.00309 -0.00155 -0.00155 0.00000 63 9PZ 0.01396 0.00698 0.00698 0.00000 64 10D 0 0.00277 0.00138 0.00138 0.00000 65 10D+1 0.00022 0.00011 0.00011 0.00000 66 10D-1 0.00147 0.00073 0.00073 0.00000 67 10D+2 0.00332 0.00166 0.00166 0.00000 68 10D-2 0.00116 0.00058 0.00058 0.00000 69 11D 0 0.01340 0.00670 0.00670 0.00000 70 11D+1 0.00077 0.00038 0.00038 0.00000 71 11D-1 0.01339 0.00670 0.00670 0.00000 72 11D+2 0.01909 0.00954 0.00954 0.00000 73 11D-2 0.01161 0.00580 0.00580 0.00000 74 12D 0 -0.00018 -0.00009 -0.00009 0.00000 75 12D+1 -0.00011 -0.00006 -0.00006 0.00000 76 12D-1 0.00004 0.00002 0.00002 0.00000 77 12D+2 -0.00144 -0.00072 -0.00072 0.00000 78 12D-2 0.00009 0.00004 0.00004 0.00000 79 13F 0 0.00024 0.00012 0.00012 0.00000 80 13F+1 0.00024 0.00012 0.00012 0.00000 81 13F-1 0.00062 0.00031 0.00031 0.00000 82 13F+2 0.00041 0.00020 0.00020 0.00000 83 13F-2 0.00005 0.00003 0.00003 0.00000 84 13F+3 0.00044 0.00022 0.00022 0.00000 85 13F-3 0.00085 0.00042 0.00042 0.00000 86 14F 0 0.00115 0.00058 0.00058 0.00000 87 14F+1 -0.00010 -0.00005 -0.00005 0.00000 88 14F-1 0.00034 0.00017 0.00017 0.00000 89 14F+2 0.00127 0.00063 0.00063 0.00000 90 14F-2 -0.00015 -0.00008 -0.00008 0.00000 91 14F+3 0.00268 0.00134 0.00134 0.00000 92 14F-3 -0.00035 -0.00017 -0.00017 0.00000 93 3 H 1S 0.26462 0.13231 0.13231 0.00000 94 2S 0.45000 0.22500 0.22500 0.00000 95 3S 0.02543 0.01272 0.01272 0.00000 96 4S -0.00141 -0.00070 -0.00070 0.00000 97 5PX 0.00282 0.00141 0.00141 0.00000 98 5PY 0.00295 0.00147 0.00147 0.00000 99 5PZ 0.00897 0.00448 0.00448 0.00000 100 6PX 0.01939 0.00969 0.00969 0.00000 101 6PY 0.01626 0.00813 0.00813 0.00000 102 6PZ 0.00695 0.00347 0.00347 0.00000 103 7PX 0.01107 0.00553 0.00553 0.00000 104 7PY 0.00447 0.00223 0.00223 0.00000 105 7PZ 0.00349 0.00175 0.00175 0.00000 106 8D 0 0.00174 0.00087 0.00087 0.00000 107 8D+1 0.00112 0.00056 0.00056 0.00000 108 8D-1 0.00134 0.00067 0.00067 0.00000 109 8D+2 0.00037 0.00019 0.00019 0.00000 110 8D-2 0.00030 0.00015 0.00015 0.00000 111 9D 0 0.00313 0.00156 0.00156 0.00000 112 9D+1 0.00277 0.00138 0.00138 0.00000 113 9D-1 0.00390 0.00195 0.00195 0.00000 114 9D+2 0.00118 0.00059 0.00059 0.00000 115 9D-2 0.00097 0.00048 0.00048 0.00000 116 4 H 1S 0.26446 0.13223 0.13223 0.00000 117 2S 0.45267 0.22633 0.22633 0.00000 118 3S 0.01656 0.00828 0.00828 0.00000 119 4S -0.00313 -0.00157 -0.00157 0.00000 120 5PX 0.00985 0.00493 0.00493 0.00000 121 5PY 0.00237 0.00119 0.00119 0.00000 122 5PZ 0.00292 0.00146 0.00146 0.00000 123 6PX 0.00708 0.00354 0.00354 0.00000 124 6PY 0.01617 0.00809 0.00809 0.00000 125 6PZ 0.01952 0.00976 0.00976 0.00000 126 7PX -0.00270 -0.00135 -0.00135 0.00000 127 7PY 0.00302 0.00151 0.00151 0.00000 128 7PZ 0.01204 0.00602 0.00602 0.00000 129 8D 0 0.00064 0.00032 0.00032 0.00000 130 8D+1 0.00127 0.00064 0.00064 0.00000 131 8D-1 0.00022 0.00011 0.00011 0.00000 132 8D+2 0.00151 0.00076 0.00076 0.00000 133 8D-2 0.00136 0.00068 0.00068 0.00000 134 9D 0 0.00076 0.00038 0.00038 0.00000 135 9D+1 0.00282 0.00141 0.00141 0.00000 136 9D-1 0.00075 0.00037 0.00037 0.00000 137 9D+2 0.00116 0.00058 0.00058 0.00000 138 9D-2 0.00507 0.00253 0.00253 0.00000 139 5 H 1S 0.26462 0.13231 0.13231 0.00000 140 2S 0.45000 0.22500 0.22500 0.00000 141 3S 0.02543 0.01272 0.01272 0.00000 142 4S -0.00141 -0.00070 -0.00070 0.00000 143 5PX 0.00282 0.00141 0.00141 0.00000 144 5PY 0.00295 0.00147 0.00147 0.00000 145 5PZ 0.00897 0.00448 0.00448 0.00000 146 6PX 0.01939 0.00969 0.00969 0.00000 147 6PY 0.01626 0.00813 0.00813 0.00000 148 6PZ 0.00695 0.00347 0.00347 0.00000 149 7PX 0.01107 0.00553 0.00553 0.00000 150 7PY 0.00447 0.00223 0.00223 0.00000 151 7PZ 0.00349 0.00175 0.00175 0.00000 152 8D 0 0.00174 0.00087 0.00087 0.00000 153 8D+1 0.00112 0.00056 0.00056 0.00000 154 8D-1 0.00134 0.00067 0.00067 0.00000 155 8D+2 0.00037 0.00019 0.00019 0.00000 156 8D-2 0.00030 0.00015 0.00015 0.00000 157 9D 0 0.00313 0.00156 0.00156 0.00000 158 9D+1 0.00277 0.00138 0.00138 0.00000 159 9D-1 0.00390 0.00195 0.00195 0.00000 160 9D+2 0.00118 0.00059 0.00059 0.00000 161 9D-2 0.00097 0.00048 0.00048 0.00000 162 6 H 1S 0.26446 0.13223 0.13223 0.00000 163 2S 0.45267 0.22633 0.22633 0.00000 164 3S 0.01656 0.00828 0.00828 0.00000 165 4S -0.00313 -0.00157 -0.00157 0.00000 166 5PX 0.00985 0.00493 0.00493 0.00000 167 5PY 0.00237 0.00119 0.00119 0.00000 168 5PZ 0.00292 0.00146 0.00146 0.00000 169 6PX 0.00708 0.00354 0.00354 0.00000 170 6PY 0.01617 0.00809 0.00809 0.00000 171 6PZ 0.01952 0.00976 0.00976 0.00000 172 7PX -0.00270 -0.00135 -0.00135 0.00000 173 7PY 0.00302 0.00151 0.00151 0.00000 174 7PZ 0.01204 0.00602 0.00602 0.00000 175 8D 0 0.00064 0.00032 0.00032 0.00000 176 8D+1 0.00127 0.00064 0.00064 0.00000 177 8D-1 0.00022 0.00011 0.00011 0.00000 178 8D+2 0.00151 0.00076 0.00076 0.00000 179 8D-2 0.00136 0.00068 0.00068 0.00000 180 9D 0 0.00076 0.00038 0.00038 0.00000 181 9D+1 0.00282 0.00141 0.00141 0.00000 182 9D-1 0.00075 0.00037 0.00037 0.00000 183 9D+2 0.00116 0.00058 0.00058 0.00000 184 9D-2 0.00507 0.00253 0.00253 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.877259 -0.157947 0.287448 0.331096 0.055439 -0.041510 2 N -0.157947 6.877259 0.055439 -0.041510 0.287448 0.331096 3 H 0.287448 0.055439 0.534422 -0.010647 -0.032660 -0.002183 4 H 0.331096 -0.041510 -0.010647 0.526426 -0.002183 0.013214 5 H 0.055439 0.287448 -0.032660 -0.002183 0.534422 -0.010647 6 H -0.041510 0.331096 -0.002183 0.013214 -0.010647 0.526426 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 -0.351785 0.000000 2 N -0.351785 0.000000 3 H 0.168181 0.000000 4 H 0.183604 0.000000 5 H 0.168181 0.000000 6 H 0.183604 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): = 83.1872 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.1035 Tot= 2.1035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.3305 YY= -13.2483 ZZ= -13.1272 XY= -2.6692 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5715 YY= -0.3463 ZZ= -0.2252 XY= -2.6692 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.2830 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2836 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.6249 XYZ= 2.3294 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.6448 YYYY= -64.2561 ZZZZ= -18.9676 XXXY= -1.3009 XXXZ= 0.0000 YYYX= -1.6367 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.9373 XXZZ= -6.4438 YYZZ= -13.4629 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7885 N-N= 4.147300574520D+01 E-N=-3.440341541335D+02 KE= 1.110052764383D+02 Symmetry A KE= 5.702144554214D+01 Symmetry B KE= 5.398383089619D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.572593 22.118174 2 O -15.572142 22.122502 3 O -1.254927 1.833394 4 O -1.010228 1.860769 5 O -0.674812 1.333244 6 O -0.666583 1.313029 7 O -0.604037 1.552786 8 O -0.416858 1.695615 9 O -0.413355 1.673125 10 V 0.029176 0.082275 11 V 0.042365 0.073854 12 V 0.048651 0.064662 13 V 0.051868 0.068675 14 V 0.128810 0.174312 15 V 0.131605 0.220852 16 V 0.136905 0.166192 17 V 0.146982 0.306427 18 V 0.155781 0.290218 19 V 0.173368 0.228209 20 V 0.173744 0.268957 21 V 0.201747 0.362158 22 V 0.209987 0.300121 23 V 0.242456 0.288569 24 V 0.269532 0.373191 25 V 0.295461 0.332070 26 V 0.300849 0.379865 27 V 0.305125 0.355412 28 V 0.347272 0.888999 29 V 0.357706 0.454387 30 V 0.358397 0.545325 31 V 0.364020 0.495061 32 V 0.382306 0.570637 33 V 0.385643 0.521154 34 V 0.435210 0.783657 35 V 0.441646 0.785147 36 V 0.458681 0.946904 37 V 0.463286 0.839160 38 V 0.487296 0.580033 39 V 0.488316 1.241793 40 V 0.555379 1.025193 41 V 0.562093 0.772868 42 V 0.580263 0.660194 43 V 0.628337 0.754236 44 V 0.635753 1.205917 45 V 0.656075 0.823505 46 V 0.666956 0.999637 47 V 0.682362 0.915785 48 V 0.695541 0.932018 49 V 0.810242 1.030019 50 V 0.830705 0.991997 51 V 0.850161 0.988295 52 V 0.863534 1.454872 53 V 0.865234 1.324110 54 V 0.893305 1.120479 55 V 0.914296 1.303571 56 V 0.926471 1.308599 57 V 0.927459 1.313540 58 V 0.972275 1.384903 59 V 1.000589 1.400211 60 V 1.002510 1.143627 61 V 1.023142 1.534652 62 V 1.037618 1.426496 63 V 1.047762 1.249933 64 V 1.085378 1.446835 65 V 1.085968 1.177216 66 V 1.091897 1.302350 67 V 1.106246 1.304941 68 V 1.119030 1.370068 69 V 1.150495 1.293160 70 V 1.150715 1.312702 71 V 1.196823 1.374038 72 V 1.202781 1.290985 73 V 1.226285 1.392375 74 V 1.226956 1.571124 75 V 1.282550 1.590503 76 V 1.283276 1.511590 77 V 1.326785 1.647641 78 V 1.383191 1.580273 79 V 1.428187 1.648283 80 V 1.439339 1.709936 81 V 1.446409 1.887602 82 V 1.513131 1.664557 83 V 1.550305 1.924720 84 V 1.573589 1.948453 85 V 1.711090 2.068864 86 V 1.737628 2.021151 87 V 1.740837 2.008066 88 V 1.788481 2.126797 89 V 1.814701 2.087011 90 V 1.836426 2.170424 91 V 1.876978 2.086281 92 V 1.956254 2.582525 93 V 1.975296 2.510666 94 V 2.019745 2.542044 95 V 2.035339 2.342806 96 V 2.055395 2.608379 97 V 2.066408 2.947325 98 V 2.103243 2.779320 99 V 2.125732 2.389435 100 V 2.156422 2.477121 101 V 2.178521 2.532090 102 V 2.223558 2.463668 103 V 2.254960 3.094331 104 V 2.301022 2.618969 105 V 2.362915 2.615100 106 V 2.378970 2.915250 107 V 2.406849 2.725043 108 V 2.435798 2.905974 109 V 2.456565 2.878607 110 V 2.491498 3.724454 111 V 2.514286 2.822615 112 V 2.598422 2.996593 113 V 2.687062 3.334179 114 V 2.724234 3.293589 115 V 2.773282 3.390354 116 V 2.947521 4.492656 117 V 3.509761 4.845035 118 V 3.542192 4.820082 119 V 3.753126 4.852944 120 V 3.765127 6.744232 121 V 3.824527 5.587841 122 V 4.000694 4.466108 123 V 4.065536 5.166593 124 V 4.111142 4.655409 125 V 4.128791 6.154982 126 V 4.167877 4.687608 127 V 4.182378 5.295832 128 V 4.244689 5.259161 129 V 4.253067 5.174133 130 V 4.268387 5.032268 131 V 4.299670 5.045231 132 V 4.344046 5.629559 133 V 4.349952 5.559329 134 V 4.441039 5.187749 135 V 4.458218 5.350690 136 V 4.472531 5.460282 137 V 4.511899 5.200597 138 V 4.516875 4.992136 139 V 4.568946 6.425812 140 V 4.614993 5.484029 141 V 4.635774 5.301504 142 V 4.699642 6.115284 143 V 4.729039 5.592374 144 V 4.758025 5.371302 145 V 4.823102 6.201068 146 V 4.846341 5.966716 147 V 4.882276 5.732696 148 V 4.914472 5.636528 149 V 4.948427 5.813991 150 V 4.971864 5.599731 151 V 4.982436 6.183996 152 V 5.038724 5.773680 153 V 5.145383 6.190035 154 V 5.146461 5.989458 155 V 5.171595 5.867310 156 V 5.215684 6.287402 157 V 5.298062 6.750710 158 V 5.441484 6.665506 159 V 5.541461 6.832620 160 V 5.624921 7.012632 161 V 5.682239 7.324409 162 V 5.717509 7.068595 163 V 5.765212 7.439467 164 V 5.927611 7.476772 165 V 5.935439 7.863354 166 V 5.979372 7.312801 167 V 5.993859 7.197559 168 V 6.121624 7.325871 169 V 6.141165 7.735852 170 V 6.161998 8.213622 171 V 6.169102 8.021397 172 V 6.349236 7.160963 173 V 6.377965 7.350834 174 V 6.594533 7.468492 175 V 6.739833 8.063861 176 V 6.817388 7.997086 177 V 6.961878 8.424883 178 V 7.074333 8.513254 179 V 7.177354 8.799124 180 V 7.387255 9.997489 181 V 7.744154 9.404207 182 V 7.748546 9.395249 183 V 16.539589 40.552650 184 V 16.758258 40.875543 Total kinetic energy from orbitals= 1.110052764383D+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 Fri Apr 5 08:27:09 2019, MaxMem= 13421772800 cpu: 12.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H4N2\LOOS\05-Apr-2019 \0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\N\N,1,1.4368770 6\H,1,1.01893091,2,111.61361711\H,1,1.01495037,2,106.79854321,3,106.64 730213,1\H,2,1.01893091,1,111.61361711,3,27.6651151,0\H,2,1.01495037,1 ,106.79854321,5,106.64730213,1\\Version=ES64L-G09RevD.01\State=1-A\HF= -111.2269681\MP2=-111.6766896\MP3=-111.6916199\PUHF=-111.2269681\PMP2- 0=-111.6766896\MP4SDQ=-111.693971\CCSD=-111.6935732\CCSD(T)=-111.71128 05\RMSD=7.922e-09\PG=C02 [X(H4N2)]\\@ ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 10 hours 22 minutes 28.8 seconds. File lengths (MBytes): RWF= 1424 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 08:27:09 2019.