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/42176/Gau-48800.inp" -scrdir="/mnt/beegfs/tmpdir/42176/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 48801. 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 30-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVQZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=2,11=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 Sat Mar 30 13:08:08 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 Sat Mar 30 13:08:08 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 Sat Mar 30 13:08:08 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 6 primitive shells out of 114 were deleted. AO basis set (Overlap normalization): Atom N1 Shell 1 S 8 bf 1 - 1 0.000000000000 1.357652065013 -0.149440791602 0.4584000000D+05 0.1534988599D-03 0.6868000000D+04 0.1179826628D-02 0.1563000000D+04 0.6207746267D-02 0.4424000000D+03 0.2538092332D-01 0.1443000000D+03 0.8650277680D-01 0.5218000000D+02 0.2266189482D+00 0.2034000000D+02 0.4355021992D+00 0.8381000000D+01 0.3465592023D+00 Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 1.357652065013 -0.149440791602 0.6868000000D+04 -0.1039792478D-04 0.4424000000D+03 -0.4736517491D-03 0.1443000000D+03 -0.2102474955D-02 0.5218000000D+02 -0.2306147530D-01 0.2034000000D+02 -0.9676852612D-01 0.8381000000D+01 -0.4376637933D+00 0.3529000000D+01 -0.5056218861D+00 Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.357652065013 -0.149440791602 0.1054000000D+01 0.1000000000D+01 Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 1.357652065013 -0.149440791602 0.4118000000D+00 0.1000000000D+01 Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 1.357652065013 -0.149440791602 0.1552000000D+00 0.1000000000D+01 Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 1.357652065013 -0.149440791602 0.4933000000D+02 0.3112609737D-01 0.1137000000D+02 0.2135566435D+00 0.3435000000D+01 0.8383625589D+00 Atom N1 Shell 7 P 1 bf 9 - 11 0.000000000000 1.357652065013 -0.149440791602 0.1182000000D+01 0.1000000000D+01 Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 1.357652065013 -0.149440791602 0.4173000000D+00 0.1000000000D+01 Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 1.357652065013 -0.149440791602 0.1428000000D+00 0.1000000000D+01 Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 1.357652065013 -0.149440791602 0.2837000000D+01 0.1000000000D+01 Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 1.357652065013 -0.149440791602 0.9680000000D+00 0.1000000000D+01 Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 1.357652065013 -0.149440791602 0.3350000000D+00 0.1000000000D+01 Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 1.357652065013 -0.149440791602 0.2027000000D+01 0.1000000000D+01 Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 1.357652065013 -0.149440791602 0.6850000000D+00 0.1000000000D+01 Atom N1 Shell 15 G 1 bf 47 - 55 0.000000000000 1.357652065013 -0.149440791602 0.1427000000D+01 0.1000000000D+01 Atom N2 Shell 16 S 8 bf 56 - 56 0.000000000000 -1.357652065013 -0.149440791602 0.4584000000D+05 0.1534988599D-03 0.6868000000D+04 0.1179826628D-02 0.1563000000D+04 0.6207746267D-02 0.4424000000D+03 0.2538092332D-01 0.1443000000D+03 0.8650277680D-01 0.5218000000D+02 0.2266189482D+00 0.2034000000D+02 0.4355021992D+00 0.8381000000D+01 0.3465592023D+00 Atom N2 Shell 17 S 7 bf 57 - 57 0.000000000000 -1.357652065013 -0.149440791602 0.6868000000D+04 -0.1039792478D-04 0.4424000000D+03 -0.4736517491D-03 0.1443000000D+03 -0.2102474955D-02 0.5218000000D+02 -0.2306147530D-01 0.2034000000D+02 -0.9676852612D-01 0.8381000000D+01 -0.4376637933D+00 0.3529000000D+01 -0.5056218861D+00 Atom N2 Shell 18 S 1 bf 58 - 58 0.000000000000 -1.357652065013 -0.149440791602 0.1054000000D+01 0.1000000000D+01 Atom N2 Shell 19 S 1 bf 59 - 59 0.000000000000 -1.357652065013 -0.149440791602 0.4118000000D+00 0.1000000000D+01 Atom N2 Shell 20 S 1 bf 60 - 60 0.000000000000 -1.357652065013 -0.149440791602 0.1552000000D+00 0.1000000000D+01 Atom N2 Shell 21 P 3 bf 61 - 63 0.000000000000 -1.357652065013 -0.149440791602 0.4933000000D+02 0.3112609737D-01 0.1137000000D+02 0.2135566435D+00 0.3435000000D+01 0.8383625589D+00 Atom N2 Shell 22 P 1 bf 64 - 66 0.000000000000 -1.357652065013 -0.149440791602 0.1182000000D+01 0.1000000000D+01 Atom N2 Shell 23 P 1 bf 67 - 69 0.000000000000 -1.357652065013 -0.149440791602 0.4173000000D+00 0.1000000000D+01 Atom N2 Shell 24 P 1 bf 70 - 72 0.000000000000 -1.357652065013 -0.149440791602 0.1428000000D+00 0.1000000000D+01 Atom N2 Shell 25 D 1 bf 73 - 77 0.000000000000 -1.357652065013 -0.149440791602 0.2837000000D+01 0.1000000000D+01 Atom N2 Shell 26 D 1 bf 78 - 82 0.000000000000 -1.357652065013 -0.149440791602 0.9680000000D+00 0.1000000000D+01 Atom N2 Shell 27 D 1 bf 83 - 87 0.000000000000 -1.357652065013 -0.149440791602 0.3350000000D+00 0.1000000000D+01 Atom N2 Shell 28 F 1 bf 88 - 94 0.000000000000 -1.357652065013 -0.149440791602 0.2027000000D+01 0.1000000000D+01 Atom N2 Shell 29 F 1 bf 95 - 101 0.000000000000 -1.357652065013 -0.149440791602 0.6850000000D+00 0.1000000000D+01 Atom N2 Shell 30 G 1 bf 102 - 110 0.000000000000 -1.357652065013 -0.149440791602 0.1427000000D+01 0.1000000000D+01 Atom H3 Shell 31 S 3 bf 111 - 111 0.427990445146 2.066901491959 1.588759742658 0.8264000000D+02 0.2295075779D-01 0.1241000000D+02 0.1755401181D+00 0.2824000000D+01 0.8647035510D+00 Atom H3 Shell 32 S 1 bf 112 - 112 0.427990445146 2.066901491959 1.588759742658 0.7977000000D+00 0.1000000000D+01 Atom H3 Shell 33 S 1 bf 113 - 113 0.427990445146 2.066901491959 1.588759742658 0.2581000000D+00 0.1000000000D+01 Atom H3 Shell 34 S 1 bf 114 - 114 0.427990445146 2.066901491959 1.588759742658 0.8989000000D-01 0.1000000000D+01 Atom H3 Shell 35 P 1 bf 115 - 117 0.427990445146 2.066901491959 1.588759742658 0.2292000000D+01 0.1000000000D+01 Atom H3 Shell 36 P 1 bf 118 - 120 0.427990445146 2.066901491959 1.588759742658 0.8380000000D+00 0.1000000000D+01 Atom H3 Shell 37 P 1 bf 121 - 123 0.427990445146 2.066901491959 1.588759742658 0.2920000000D+00 0.1000000000D+01 Atom H3 Shell 38 D 1 bf 124 - 128 0.427990445146 2.066901491959 1.588759742658 0.2062000000D+01 0.1000000000D+01 Atom H3 Shell 39 D 1 bf 129 - 133 0.427990445146 2.066901491959 1.588759742658 0.6620000000D+00 0.1000000000D+01 Atom H3 Shell 40 F 1 bf 134 - 140 0.427990445146 2.066901491959 1.588759742658 0.1397000000D+01 0.1000000000D+01 Atom H4 Shell 41 S 3 bf 141 - 141 -1.793529597451 1.911962076662 -0.542674201445 0.8264000000D+02 0.2295075779D-01 0.1241000000D+02 0.1755401181D+00 0.2824000000D+01 0.8647035510D+00 Atom H4 Shell 42 S 1 bf 142 - 142 -1.793529597451 1.911962076662 -0.542674201445 0.7977000000D+00 0.1000000000D+01 Atom H4 Shell 43 S 1 bf 143 - 143 -1.793529597451 1.911962076662 -0.542674201445 0.2581000000D+00 0.1000000000D+01 Atom H4 Shell 44 S 1 bf 144 - 144 -1.793529597451 1.911962076662 -0.542674201445 0.8989000000D-01 0.1000000000D+01 Atom H4 Shell 45 P 1 bf 145 - 147 -1.793529597451 1.911962076662 -0.542674201445 0.2292000000D+01 0.1000000000D+01 Atom H4 Shell 46 P 1 bf 148 - 150 -1.793529597451 1.911962076662 -0.542674201445 0.8380000000D+00 0.1000000000D+01 Atom H4 Shell 47 P 1 bf 151 - 153 -1.793529597451 1.911962076662 -0.542674201445 0.2920000000D+00 0.1000000000D+01 Atom H4 Shell 48 D 1 bf 154 - 158 -1.793529597451 1.911962076662 -0.542674201445 0.2062000000D+01 0.1000000000D+01 Atom H4 Shell 49 D 1 bf 159 - 163 -1.793529597451 1.911962076662 -0.542674201445 0.6620000000D+00 0.1000000000D+01 Atom H4 Shell 50 F 1 bf 164 - 170 -1.793529597451 1.911962076662 -0.542674201445 0.1397000000D+01 0.1000000000D+01 Atom H5 Shell 51 S 3 bf 171 - 171 -0.427990445146 -2.066901491959 1.588759742658 0.8264000000D+02 0.2295075779D-01 0.1241000000D+02 0.1755401181D+00 0.2824000000D+01 0.8647035510D+00 Atom H5 Shell 52 S 1 bf 172 - 172 -0.427990445146 -2.066901491959 1.588759742658 0.7977000000D+00 0.1000000000D+01 Atom H5 Shell 53 S 1 bf 173 - 173 -0.427990445146 -2.066901491959 1.588759742658 0.2581000000D+00 0.1000000000D+01 Atom H5 Shell 54 S 1 bf 174 - 174 -0.427990445146 -2.066901491959 1.588759742658 0.8989000000D-01 0.1000000000D+01 Atom H5 Shell 55 P 1 bf 175 - 177 -0.427990445146 -2.066901491959 1.588759742658 0.2292000000D+01 0.1000000000D+01 Atom H5 Shell 56 P 1 bf 178 - 180 -0.427990445146 -2.066901491959 1.588759742658 0.8380000000D+00 0.1000000000D+01 Atom H5 Shell 57 P 1 bf 181 - 183 -0.427990445146 -2.066901491959 1.588759742658 0.2920000000D+00 0.1000000000D+01 Atom H5 Shell 58 D 1 bf 184 - 188 -0.427990445146 -2.066901491959 1.588759742658 0.2062000000D+01 0.1000000000D+01 Atom H5 Shell 59 D 1 bf 189 - 193 -0.427990445146 -2.066901491959 1.588759742658 0.6620000000D+00 0.1000000000D+01 Atom H5 Shell 60 F 1 bf 194 - 200 -0.427990445146 -2.066901491959 1.588759742658 0.1397000000D+01 0.1000000000D+01 Atom H6 Shell 61 S 3 bf 201 - 201 1.793529597451 -1.911962076662 -0.542674201445 0.8264000000D+02 0.2295075779D-01 0.1241000000D+02 0.1755401181D+00 0.2824000000D+01 0.8647035510D+00 Atom H6 Shell 62 S 1 bf 202 - 202 1.793529597451 -1.911962076662 -0.542674201445 0.7977000000D+00 0.1000000000D+01 Atom H6 Shell 63 S 1 bf 203 - 203 1.793529597451 -1.911962076662 -0.542674201445 0.2581000000D+00 0.1000000000D+01 Atom H6 Shell 64 S 1 bf 204 - 204 1.793529597451 -1.911962076662 -0.542674201445 0.8989000000D-01 0.1000000000D+01 Atom H6 Shell 65 P 1 bf 205 - 207 1.793529597451 -1.911962076662 -0.542674201445 0.2292000000D+01 0.1000000000D+01 Atom H6 Shell 66 P 1 bf 208 - 210 1.793529597451 -1.911962076662 -0.542674201445 0.8380000000D+00 0.1000000000D+01 Atom H6 Shell 67 P 1 bf 211 - 213 1.793529597451 -1.911962076662 -0.542674201445 0.2920000000D+00 0.1000000000D+01 Atom H6 Shell 68 D 1 bf 214 - 218 1.793529597451 -1.911962076662 -0.542674201445 0.2062000000D+01 0.1000000000D+01 Atom H6 Shell 69 D 1 bf 219 - 223 1.793529597451 -1.911962076662 -0.542674201445 0.6620000000D+00 0.1000000000D+01 Atom H6 Shell 70 F 1 bf 224 - 230 1.793529597451 -1.911962076662 -0.542674201445 0.1397000000D+01 0.1000000000D+01 There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted cartesian basis functions of B symmetry. There are 115 symmetry adapted basis functions of A symmetry. There are 115 symmetry adapted basis functions of B symmetry. 230 basis functions, 326 primitive gaussians, 280 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 Sat Mar 30 13:08:08 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= 230 RedAO= T EigKep= 1.37D-04 NBF= 115 115 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 115 115 Leave Link 302 at Sat Mar 30 13:08:08 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 30 13:08:08 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 8.99D-02 ExpMax= 4.58D+04 ExpMxC= 4.42D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -111.411347685165 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) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat Mar 30 13:08:09 2019, MaxMem= 33554432 cpu: 0.6 (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= 257726 IEndB= 257726 NGot= 33554432 MDV= 33392027 LenX= 33392027 LenY= 33313186 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= -111.117550639922 DIIS: error= 3.59D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -111.117550639922 IErMin= 1 ErrMin= 3.59D-02 ErrMax= 3.59D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-01 BMatP= 2.86D-01 IDIUse=3 WtCom= 6.41D-01 WtEn= 3.59D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.461 Goal= None Shift= 0.000 GapD= 0.461 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.46D-03 MaxDP=3.34D-02 OVMax= 1.01D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.45D-03 CP: 9.81D-01 E= -111.205926759942 Delta-E= -0.088376120020 Rises=F Damp=F DIIS: error= 2.19D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -111.205926759942 IErMin= 2 ErrMin= 2.19D-02 ErrMax= 2.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-02 BMatP= 2.86D-01 IDIUse=3 WtCom= 7.81D-01 WtEn= 2.19D-01 Coeff-Com: 0.189D+00 0.811D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.147D+00 0.853D+00 Gap= 0.557 Goal= None Shift= 0.000 RMSDP=7.95D-04 MaxDP=1.86D-02 DE=-8.84D-02 OVMax= 5.18D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 3.08D-04 CP: 1.00D+00 5.02D-01 E= -111.229664080351 Delta-E= -0.023737320409 Rises=F Damp=F DIIS: error= 6.65D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -111.229664080351 IErMin= 3 ErrMin= 6.65D-03 ErrMax= 6.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-03 BMatP= 3.56D-02 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.65D-02 Coeff-Com: -0.235D-01 0.226D+00 0.798D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.220D-01 0.211D+00 0.811D+00 Gap= 0.524 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=3.90D-03 DE=-2.37D-02 OVMax= 1.37D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 5.69D-05 CP: 9.99D-01 5.86D-01 9.39D-01 E= -111.232793925690 Delta-E= -0.003129845339 Rises=F Damp=F DIIS: error= 7.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -111.232793925690 IErMin= 4 ErrMin= 7.02D-04 ErrMax= 7.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-05 BMatP= 4.02D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.02D-03 Coeff-Com: -0.104D-02-0.216D-01-0.137D-01 0.104D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.103D-02-0.214D-01-0.136D-01 0.104D+01 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=4.63D-05 MaxDP=1.36D-03 DE=-3.13D-03 OVMax= 1.82D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.18D-05 CP: 1.00D+00 5.64D-01 1.00D+00 1.39D+00 E= -111.232831256054 Delta-E= -0.000037330364 Rises=F Damp=F DIIS: error= 1.62D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -111.232831256054 IErMin= 5 ErrMin= 1.62D-04 ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-06 BMatP= 2.45D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 Coeff-Com: 0.168D-02-0.120D-01-0.524D-01-0.207D+00 0.127D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.168D-02-0.120D-01-0.523D-01-0.206D+00 0.127D+01 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=2.40D-05 MaxDP=7.62D-04 DE=-3.73D-05 OVMax= 9.61D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 2.80D-06 CP: 1.00D+00 5.53D-01 1.03D+00 1.62D+00 1.54D+00 E= -111.232835916604 Delta-E= -0.000004660549 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -111.232835916604 IErMin= 6 ErrMin= 1.46D-05 ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-08 BMatP= 1.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-03 0.287D-02 0.113D-01 0.116D-01-0.276D+00 0.125D+01 Coeff: -0.293D-03 0.287D-02 0.113D-01 0.116D-01-0.276D+00 0.125D+01 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=5.43D-06 MaxDP=1.86D-04 DE=-4.66D-06 OVMax= 2.17D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -111.232836045666 Delta-E= -0.000000129063 Rises=F Damp=F DIIS: error= 4.91D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -111.232836045666 IErMin= 1 ErrMin= 4.91D-06 ErrMax= 4.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-09 BMatP= 2.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=5.43D-06 MaxDP=1.86D-04 DE=-1.29D-07 OVMax= 3.13D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.26D-07 CP: 1.00D+00 E= -111.232836050214 Delta-E= -0.000000004548 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -111.232836050214 IErMin= 2 ErrMin= 2.05D-06 ErrMax= 2.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-10 BMatP= 2.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D+00 0.117D+01 Coeff: -0.168D+00 0.117D+01 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=3.66D-07 MaxDP=1.30D-05 DE=-4.55D-09 OVMax= 1.77D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.14D-07 CP: 1.00D+00 1.42D+00 E= -111.232836051149 Delta-E= -0.000000000935 Rises=F Damp=F DIIS: error= 9.30D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -111.232836051149 IErMin= 3 ErrMin= 9.30D-07 ErrMax= 9.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-11 BMatP= 3.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D+00 0.138D+00 0.101D+01 Coeff: -0.145D+00 0.138D+00 0.101D+01 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=4.53D-06 DE=-9.35D-10 OVMax= 7.98D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.44D-08 CP: 1.00D+00 1.57D+00 1.35D+00 E= -111.232836051303 Delta-E= -0.000000000154 Rises=F Damp=F DIIS: error= 2.66D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -111.232836051303 IErMin= 4 ErrMin= 2.66D-07 ErrMax= 2.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-12 BMatP= 5.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-01-0.135D+00 0.952D-01 0.103D+01 Coeff: 0.139D-01-0.135D+00 0.952D-01 0.103D+01 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=3.47D-08 MaxDP=1.04D-06 DE=-1.54D-10 OVMax= 2.56D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.77D-09 CP: 1.00D+00 1.60D+00 1.50D+00 1.21D+00 E= -111.232836051313 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 5.93D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -111.232836051313 IErMin= 5 ErrMin= 5.93D-08 ErrMax= 5.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-13 BMatP= 5.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.744D-02 0.111D-01-0.708D-01-0.213D+00 0.126D+01 Coeff: 0.744D-02 0.111D-01-0.708D-01-0.213D+00 0.126D+01 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=5.12D-09 MaxDP=1.98D-07 DE=-1.05D-11 OVMax= 6.79D-07 SCF Done: E(ROHF) = -111.232836051 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0015 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.110671082909D+02 PE=-3.441533548433D+02 EE= 8.038040475590D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Sat Mar 30 13:09:55 2019, MaxMem= 33554432 cpu: 105.6 (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= 8.99D-02 ExpMax= 4.58D+04 ExpMxC= 4.42D+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 1.68D-04 Largest core mixing into a valence orbital is 3.06D-05 Largest valence mixing into a core orbital is 1.68D-04 Largest core mixing into a valence orbital is 3.06D-05 Range of M.O.s used for correlation: 3 230 NBasis= 230 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 228 NOA= 7 NOB= 7 NVA= 221 NVB= 221 **** Warning!!: The largest alpha MO coefficient is 0.14161096D+02 **** Warning!!: The largest beta MO coefficient is 0.14161096D+02 Singles contribution to E2= -0.2336973107D-13 Leave Link 801 at Sat Mar 30 13:10:06 2019, MaxMem= 33554432 cpu: 11.1 (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= 31893559 LASXX= 20272233 LTotXX= 20272233 LenRXX= 40830879 LTotAB= 20558646 MaxLAS= 32844084 LenRXY= 0 NonZer= 61103112 LenScr= 92995584 LnRSAI= 32844084 LnScr1= 50462720 LExtra= 0 Total= 217133267 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 7. 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= 31893559 LASXX= 20272233 LTotXX= 20272233 LenRXX= 39590562 LTotAB= 19318329 MaxLAS= 32844084 LenRXY= 0 NonZer= 59862795 LenScr= 91095040 LnRSAI= 32844084 LnScr1= 50462720 LExtra= 0 Total= 213992406 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 7. 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 = 0.1533225284D-01 E2= -0.5352326700D-01 alpha-beta T2 = 0.9466466670D-01 E2= -0.3643263011D+00 beta-beta T2 = 0.1533225284D-01 E2= -0.5352326700D-01 ANorm= 0.1060815334D+01 E2 = -0.4713728351D+00 EUMP2 = -0.11170420888640D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.11123283605D+03 E(PMP2)= -0.11170420889D+03 Leave Link 804 at Sat Mar 30 13:11:23 2019, MaxMem= 33554432 cpu: 70.8 (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 495827068 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)= 0.22379988D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 9.7664957D-02 conv= 1.00D-05. RLE energy= -0.4611304640 E3= -0.11910119D-01 EROMP3= -0.11171611901D+03 E4(SDQ)= -0.15867322D-02 ROMP4(SDQ)= -0.11171770574D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.46090297 E(Corr)= -111.69373902 NORM(A)= 0.10576601D+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 4.3988289D-01 conv= 1.00D-05. RLE energy= -0.4635769794 DE(Corr)= -0.47258189 E(CORR)= -111.70541794 Delta=-1.17D-02 NORM(A)= 0.10583917D+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 3.6389859D-01 conv= 1.00D-05. RLE energy= -0.4750038948 DE(Corr)= -0.47469274 E(CORR)= -111.70752879 Delta=-2.11D-03 NORM(A)= 0.10626691D+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 1.8625777D-01 conv= 1.00D-05. RLE energy= -0.4853057896 DE(Corr)= -0.47943472 E(CORR)= -111.71227077 Delta=-4.74D-03 NORM(A)= 0.10681680D+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 1.9427041D-02 conv= 1.00D-05. RLE energy= -0.4846911807 DE(Corr)= -0.48492966 E(CORR)= -111.71776571 Delta=-5.49D-03 NORM(A)= 0.10678936D+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 4.4963375D-03 conv= 1.00D-05. RLE energy= -0.4844848964 DE(Corr)= -0.48457612 E(CORR)= -111.71741217 Delta= 3.54D-04 NORM(A)= 0.10677950D+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 9.6520610D-04 conv= 1.00D-05. RLE energy= -0.4844782941 DE(Corr)= -0.48447991 E(CORR)= -111.71731596 Delta= 9.62D-05 NORM(A)= 0.10677972D+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 4.6709781D-04 conv= 1.00D-05. RLE energy= -0.4844809091 DE(Corr)= -0.48448261 E(CORR)= -111.71731866 Delta=-2.70D-06 NORM(A)= 0.10677971D+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 1.7065704D-04 conv= 1.00D-05. RLE energy= -0.4844811264 DE(Corr)= -0.48447980 E(CORR)= -111.71731585 Delta= 2.80D-06 NORM(A)= 0.10677984D+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 7.2470455D-05 conv= 1.00D-05. RLE energy= -0.4844808231 DE(Corr)= -0.48448060 E(CORR)= -111.71731666 Delta=-8.02D-07 NORM(A)= 0.10677983D+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 1.9866682D-05 conv= 1.00D-05. RLE energy= -0.4844804956 DE(Corr)= -0.48448048 E(CORR)= -111.71731653 Delta= 1.27D-07 NORM(A)= 0.10677982D+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 5.7861486D-06 conv= 1.00D-05. RLE energy= -0.4844804544 DE(Corr)= -0.48448046 E(CORR)= -111.71731652 Delta= 1.31D-08 NORM(A)= 0.10677982D+01 CI/CC converged in 12 iterations to DelEn= 1.31D-08 Conv= 1.00D-07 ErrA1= 5.79D-06 Conv= 1.00D-05 Largest amplitude= 2.09D-02 Time for triples= 1557.10 seconds. T4(CCSD)= -0.18967628D-01 T5(CCSD)= 0.42439938D-03 CCSD(T)= -0.11173585974D+03 Discarding MO integrals. Leave Link 913 at Sat Mar 30 14:30:28 2019, MaxMem= 33554432 cpu: 2515.3 (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) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -15.56793 -15.56748 -1.25225 -1.00796 -0.67282 Alpha occ. eigenvalues -- -0.66465 -0.60197 -0.41552 -0.41214 Alpha virt. eigenvalues -- 0.11395 0.14265 0.17811 0.18087 0.34985 Alpha virt. eigenvalues -- 0.38299 0.40796 0.42500 0.45780 0.48262 Alpha virt. eigenvalues -- 0.49813 0.53351 0.55834 0.57641 0.59557 Alpha virt. eigenvalues -- 0.60483 0.61585 0.64241 0.70741 0.85723 Alpha virt. eigenvalues -- 0.88866 0.89954 0.92986 1.01467 1.02658 Alpha virt. eigenvalues -- 1.07129 1.10169 1.14718 1.15179 1.20959 Alpha virt. eigenvalues -- 1.24025 1.24260 1.26864 1.28081 1.34624 Alpha virt. eigenvalues -- 1.37517 1.41357 1.50824 1.56233 1.60626 Alpha virt. eigenvalues -- 1.66310 1.77316 1.96190 2.03332 2.16749 Alpha virt. eigenvalues -- 2.17124 2.24714 2.30382 2.33632 2.34373 Alpha virt. eigenvalues -- 2.35057 2.41576 2.44029 2.45255 2.46935 Alpha virt. eigenvalues -- 2.49034 2.51592 2.53837 2.57371 2.57962 Alpha virt. eigenvalues -- 2.58645 2.60257 2.62724 2.64783 2.73941 Alpha virt. eigenvalues -- 2.76579 2.79702 2.81069 2.81814 2.85551 Alpha virt. eigenvalues -- 2.88621 2.94934 2.97752 3.03547 3.04081 Alpha virt. eigenvalues -- 3.08769 3.11226 3.14442 3.18303 3.27917 Alpha virt. eigenvalues -- 3.31419 3.34050 3.36496 3.58144 3.64654 Alpha virt. eigenvalues -- 3.71389 3.72005 3.87284 3.88477 3.95117 Alpha virt. eigenvalues -- 3.96336 3.97788 4.11916 4.12061 4.20926 Alpha virt. eigenvalues -- 4.23783 4.32390 4.36438 4.38876 4.38890 Alpha virt. eigenvalues -- 4.46564 4.67469 4.69293 4.73992 4.89539 Alpha virt. eigenvalues -- 4.90461 5.49367 6.03565 6.06449 6.07906 Alpha virt. eigenvalues -- 6.20832 6.22657 6.25022 6.27395 6.28974 Alpha virt. eigenvalues -- 6.38152 6.40125 6.49681 6.63974 6.79525 Alpha virt. eigenvalues -- 6.85890 6.92757 6.96537 7.05911 7.10234 Alpha virt. eigenvalues -- 7.15195 7.22289 7.25316 7.29169 7.36522 Alpha virt. eigenvalues -- 7.41253 7.42475 7.44321 7.51863 7.53698 Alpha virt. eigenvalues -- 7.58434 7.65789 7.72021 7.81685 7.84673 Alpha virt. eigenvalues -- 7.87041 7.90846 7.94341 7.97480 8.00671 Alpha virt. eigenvalues -- 8.08451 8.08458 8.11642 8.15928 8.18523 Alpha virt. eigenvalues -- 8.26080 8.26474 8.29761 8.32271 8.33890 Alpha virt. eigenvalues -- 8.35573 8.41159 8.43366 8.47598 8.54294 Alpha virt. eigenvalues -- 8.54781 8.59864 8.61982 8.64355 8.65911 Alpha virt. eigenvalues -- 8.67349 8.70350 8.77648 8.80830 8.82467 Alpha virt. eigenvalues -- 8.87542 8.90958 8.91732 8.98129 9.01395 Alpha virt. eigenvalues -- 9.14343 9.18035 9.22071 9.25799 9.31339 Alpha virt. eigenvalues -- 9.35603 9.56008 9.57908 9.61415 9.65348 Alpha virt. eigenvalues -- 9.65430 9.76398 9.78213 9.94620 9.98492 Alpha virt. eigenvalues -- 10.02217 10.15166 10.23271 10.30841 10.37263 Alpha virt. eigenvalues -- 10.40104 10.46957 10.51470 10.56479 11.07407 Alpha virt. eigenvalues -- 11.15202 11.19818 11.61022 11.80052 11.92408 Alpha virt. eigenvalues -- 11.98673 12.04483 12.09057 12.10218 12.14278 Alpha virt. eigenvalues -- 12.22101 12.26443 12.61762 12.65400 12.89513 Alpha virt. eigenvalues -- 13.92336 14.01850 14.55773 14.59193 34.15358 Alpha virt. eigenvalues -- 35.12504 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.56793 -15.56748 -1.25225 -1.00796 -0.67282 1 1 N 1S 0.42694 0.42699 -0.08395 -0.07710 0.00739 2 2S -0.30394 -0.30398 0.14208 0.13218 -0.01282 3 3S 0.01331 0.01364 0.15869 0.15342 -0.01265 4 4S -0.00342 -0.00466 0.33326 0.31154 -0.05194 5 5S 0.00004 0.00052 0.09073 0.14526 -0.03466 6 6PX -0.00076 -0.00075 -0.00602 -0.01573 0.02128 7 6PY -0.00074 -0.00066 -0.01882 0.02920 0.04024 8 6PZ 0.00087 0.00088 0.00758 0.01168 0.07891 9 7PX 0.00017 0.00015 -0.01289 -0.03156 0.04069 10 7PY 0.00018 0.00019 -0.03803 0.05505 0.07780 11 7PZ -0.00014 -0.00023 0.01639 0.02384 0.15041 12 8PX 0.00032 0.00016 -0.01631 -0.03828 0.04587 13 8PY -0.00057 0.00075 -0.04604 0.06434 0.09426 14 8PZ -0.00016 -0.00027 0.02162 0.02992 0.17802 15 9PX 0.00015 0.00006 0.00264 -0.00628 0.00904 16 9PY -0.00026 -0.00028 -0.00532 0.01149 0.02596 17 9PZ -0.00005 0.00000 0.00092 0.00330 0.06374 18 10D 0 -0.00001 0.00000 -0.00045 0.00099 0.00363 19 10D+1 0.00003 0.00004 0.00017 0.00057 0.00023 20 10D-1 0.00003 0.00003 -0.00003 0.00079 0.00084 21 10D+2 -0.00001 -0.00001 -0.00071 0.00202 0.00026 22 10D-2 -0.00002 -0.00002 -0.00007 -0.00039 0.00066 23 11D 0 0.00003 0.00006 -0.00410 0.00334 0.01366 24 11D+1 -0.00006 -0.00011 0.00284 0.00351 -0.00017 25 11D-1 -0.00005 -0.00006 0.00111 0.00398 -0.00085 26 11D+2 -0.00002 0.00016 -0.00689 0.00676 0.00349 27 11D-2 0.00005 0.00002 -0.00137 -0.00183 0.00210 28 12D 0 -0.00004 0.00008 -0.00315 0.00372 0.01373 29 12D+1 -0.00021 -0.00023 0.00101 0.00063 -0.00062 30 12D-1 -0.00012 -0.00038 -0.00029 0.00263 -0.00120 31 12D+2 -0.00021 0.00018 -0.00506 0.00841 0.00300 32 12D-2 0.00046 -0.00006 0.00078 -0.00265 0.00074 33 13F 0 0.00004 0.00004 0.00043 0.00066 -0.00024 34 13F+1 0.00004 0.00004 0.00049 0.00077 0.00059 35 13F-1 0.00005 0.00005 0.00096 0.00027 0.00030 36 13F+2 -0.00002 -0.00002 -0.00031 -0.00039 -0.00055 37 13F-2 0.00003 0.00004 0.00016 0.00040 0.00022 38 13F+3 -0.00004 -0.00003 -0.00039 -0.00024 0.00033 39 13F-3 0.00007 0.00005 0.00117 0.00023 -0.00084 40 14F 0 -0.00006 -0.00017 0.00082 0.00095 -0.00192 41 14F+1 -0.00006 -0.00008 0.00158 0.00169 0.00087 42 14F-1 -0.00002 -0.00015 0.00424 0.00069 -0.00121 43 14F+2 0.00001 -0.00002 -0.00135 -0.00094 -0.00232 44 14F-2 0.00000 -0.00001 0.00099 0.00079 -0.00007 45 14F+3 0.00012 0.00009 -0.00055 -0.00019 0.00025 46 14F-3 -0.00005 -0.00007 0.00494 0.00106 -0.00229 47 15G 0 -0.00001 -0.00003 0.00050 0.00012 -0.00031 48 15G+1 -0.00001 -0.00001 -0.00001 0.00005 0.00034 49 15G-1 0.00000 0.00002 0.00040 0.00026 0.00076 50 15G+2 0.00001 0.00000 0.00043 -0.00027 -0.00055 51 15G-2 0.00000 0.00001 0.00021 0.00013 0.00014 52 15G+3 0.00000 -0.00001 0.00002 0.00007 -0.00011 53 15G-3 0.00000 0.00000 0.00000 -0.00008 0.00063 54 15G+4 0.00000 -0.00002 0.00085 -0.00003 -0.00042 55 15G-4 -0.00002 -0.00001 -0.00025 -0.00038 0.00000 56 2 N 1S 0.42694 -0.42699 -0.08395 0.07710 0.00739 57 2S -0.30394 0.30398 0.14208 -0.13218 -0.01282 58 3S 0.01331 -0.01364 0.15869 -0.15342 -0.01265 59 4S -0.00342 0.00466 0.33326 -0.31154 -0.05194 60 5S 0.00004 -0.00052 0.09073 -0.14526 -0.03466 61 6PX 0.00076 -0.00075 0.00602 -0.01573 -0.02128 62 6PY 0.00074 -0.00066 0.01882 0.02920 -0.04024 63 6PZ 0.00087 -0.00088 0.00758 -0.01168 0.07891 64 7PX -0.00017 0.00015 0.01289 -0.03156 -0.04069 65 7PY -0.00018 0.00019 0.03803 0.05505 -0.07780 66 7PZ -0.00014 0.00023 0.01639 -0.02384 0.15041 67 8PX -0.00032 0.00016 0.01631 -0.03828 -0.04587 68 8PY 0.00057 0.00075 0.04604 0.06434 -0.09426 69 8PZ -0.00016 0.00027 0.02162 -0.02992 0.17802 70 9PX -0.00015 0.00006 -0.00264 -0.00628 -0.00904 71 9PY 0.00026 -0.00028 0.00532 0.01149 -0.02596 72 9PZ -0.00005 0.00000 0.00092 -0.00330 0.06374 73 10D 0 -0.00001 0.00000 -0.00045 -0.00099 0.00363 74 10D+1 -0.00003 0.00004 -0.00017 0.00057 -0.00023 75 10D-1 -0.00003 0.00003 0.00003 0.00079 -0.00084 76 10D+2 -0.00001 0.00001 -0.00071 -0.00202 0.00026 77 10D-2 -0.00002 0.00002 -0.00007 0.00039 0.00066 78 11D 0 0.00003 -0.00006 -0.00410 -0.00334 0.01366 79 11D+1 0.00006 -0.00011 -0.00284 0.00351 0.00017 80 11D-1 0.00005 -0.00006 -0.00111 0.00398 0.00085 81 11D+2 -0.00002 -0.00016 -0.00689 -0.00676 0.00349 82 11D-2 0.00005 -0.00002 -0.00137 0.00183 0.00210 83 12D 0 -0.00004 -0.00008 -0.00315 -0.00372 0.01373 84 12D+1 0.00021 -0.00023 -0.00101 0.00063 0.00062 85 12D-1 0.00012 -0.00038 0.00029 0.00263 0.00120 86 12D+2 -0.00021 -0.00018 -0.00506 -0.00841 0.00300 87 12D-2 0.00046 0.00006 0.00078 0.00265 0.00074 88 13F 0 0.00004 -0.00004 0.00043 -0.00066 -0.00024 89 13F+1 -0.00004 0.00004 -0.00049 0.00077 -0.00059 90 13F-1 -0.00005 0.00005 -0.00096 0.00027 -0.00030 91 13F+2 -0.00002 0.00002 -0.00031 0.00039 -0.00055 92 13F-2 0.00003 -0.00004 0.00016 -0.00040 0.00022 93 13F+3 0.00004 -0.00003 0.00039 -0.00024 -0.00033 94 13F-3 -0.00007 0.00005 -0.00117 0.00023 0.00084 95 14F 0 -0.00006 0.00017 0.00082 -0.00095 -0.00192 96 14F+1 0.00006 -0.00008 -0.00158 0.00169 -0.00087 97 14F-1 0.00002 -0.00015 -0.00424 0.00069 0.00121 98 14F+2 0.00001 0.00002 -0.00135 0.00094 -0.00232 99 14F-2 0.00000 0.00001 0.00099 -0.00079 -0.00007 100 14F+3 -0.00012 0.00009 0.00055 -0.00019 -0.00025 101 14F-3 0.00005 -0.00007 -0.00494 0.00106 0.00229 102 15G 0 -0.00001 0.00003 0.00050 -0.00012 -0.00031 103 15G+1 0.00001 -0.00001 0.00001 0.00005 -0.00034 104 15G-1 0.00000 0.00002 -0.00040 0.00026 -0.00076 105 15G+2 0.00001 0.00000 0.00043 0.00027 -0.00055 106 15G-2 0.00000 -0.00001 0.00021 -0.00013 0.00014 107 15G+3 0.00000 -0.00001 -0.00002 0.00007 0.00011 108 15G-3 0.00000 0.00000 0.00000 -0.00008 -0.00063 109 15G+4 0.00000 0.00002 0.00085 0.00003 -0.00042 110 15G-4 -0.00002 0.00001 -0.00025 0.00038 0.00000 111 3 H 1S 0.00002 0.00002 0.02035 0.02985 0.04450 112 2S 0.00043 0.00052 0.04703 0.07475 0.11767 113 3S 0.00045 0.00092 0.03931 0.06678 0.16901 114 4S -0.00004 -0.00004 0.00139 0.00657 0.03888 115 5PX 0.00001 0.00001 -0.00091 -0.00139 -0.00098 116 5PY 0.00001 0.00002 -0.00146 -0.00118 -0.00156 117 5PZ -0.00001 0.00000 -0.00283 -0.00382 -0.00344 118 6PX -0.00006 -0.00008 -0.00129 -0.00264 -0.00352 119 6PY -0.00010 -0.00019 -0.00351 -0.00219 -0.00615 120 6PZ -0.00013 -0.00023 -0.00403 -0.00833 -0.01275 121 7PX -0.00003 -0.00006 -0.00250 -0.00301 -0.00645 122 7PY 0.00002 -0.00011 -0.00393 -0.00060 -0.00717 123 7PZ -0.00016 -0.00042 -0.00259 -0.00487 -0.01467 124 8D 0 0.00001 0.00000 0.00052 0.00094 0.00096 125 8D+1 0.00001 0.00001 0.00042 0.00069 0.00044 126 8D-1 0.00001 0.00002 0.00070 0.00062 0.00077 127 8D+2 -0.00001 0.00000 -0.00022 0.00006 -0.00017 128 8D-2 0.00001 0.00001 0.00020 0.00015 0.00021 129 9D 0 -0.00004 0.00001 -0.00027 0.00134 0.00309 130 9D+1 0.00001 0.00003 0.00034 0.00070 0.00221 131 9D-1 -0.00001 0.00008 0.00089 0.00049 0.00309 132 9D+2 0.00002 -0.00005 -0.00051 0.00027 -0.00036 133 9D-2 -0.00003 0.00003 0.00030 0.00047 0.00091 134 10F 0 0.00003 0.00003 0.00012 -0.00015 -0.00033 135 10F+1 -0.00001 -0.00001 -0.00019 -0.00026 -0.00033 136 10F-1 -0.00001 -0.00003 -0.00014 -0.00019 -0.00050 137 10F+2 0.00000 0.00001 0.00022 -0.00010 0.00004 138 10F-2 -0.00002 -0.00003 -0.00012 -0.00014 -0.00023 139 10F+3 0.00000 0.00001 0.00006 0.00000 0.00006 140 10F-3 0.00000 0.00000 0.00001 -0.00007 -0.00003 141 4 H 1S 0.00003 0.00002 0.02031 0.03101 -0.01582 142 2S 0.00044 0.00042 0.04712 0.07744 -0.04119 143 3S 0.00120 0.00046 0.04066 0.06616 -0.05434 144 4S -0.00007 0.00003 0.00122 0.00550 -0.01466 145 5PX -0.00001 0.00001 0.00295 0.00407 -0.00151 146 5PY 0.00000 0.00004 -0.00122 -0.00087 0.00136 147 5PZ -0.00002 0.00000 0.00087 0.00138 0.00108 148 6PX 0.00022 0.00014 0.00476 0.00910 -0.00434 149 6PY -0.00006 -0.00022 -0.00312 -0.00189 0.00409 150 6PZ 0.00011 0.00004 0.00148 0.00204 0.00345 151 7PX 0.00052 0.00019 0.00433 0.00463 -0.00546 152 7PY 0.00000 -0.00013 -0.00178 -0.00022 0.00455 153 7PZ 0.00010 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0.04703 -0.07475 0.11767 173 3S 0.00045 -0.00092 0.03931 -0.06678 0.16901 174 4S -0.00004 0.00004 0.00139 -0.00657 0.03888 175 5PX -0.00001 0.00001 0.00091 -0.00139 0.00098 176 5PY -0.00001 0.00002 0.00146 -0.00118 0.00156 177 5PZ -0.00001 0.00000 -0.00283 0.00382 -0.00344 178 6PX 0.00006 -0.00008 0.00129 -0.00264 0.00352 179 6PY 0.00010 -0.00019 0.00351 -0.00219 0.00615 180 6PZ -0.00013 0.00023 -0.00403 0.00833 -0.01275 181 7PX 0.00003 -0.00006 0.00250 -0.00301 0.00645 182 7PY -0.00002 -0.00011 0.00393 -0.00060 0.00717 183 7PZ -0.00016 0.00042 -0.00259 0.00487 -0.01467 184 8D 0 0.00001 0.00000 0.00052 -0.00094 0.00096 185 8D+1 -0.00001 0.00001 -0.00042 0.00069 -0.00044 186 8D-1 -0.00001 0.00002 -0.00070 0.00062 -0.00077 187 8D+2 -0.00001 0.00000 -0.00022 -0.00006 -0.00017 188 8D-2 0.00001 -0.00001 0.00020 -0.00015 0.00021 189 9D 0 -0.00004 -0.00001 -0.00027 -0.00134 0.00309 190 9D+1 -0.00001 0.00003 -0.00034 0.00070 -0.00221 191 9D-1 0.00001 0.00008 -0.00089 0.00049 -0.00309 192 9D+2 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0.00004 0.00004 0.00000 45 14F+3 0.00102 0.00051 0.00051 0.00000 46 14F-3 0.00163 0.00082 0.00082 0.00000 47 15G 0 0.00004 0.00002 0.00002 0.00000 48 15G+1 0.00003 0.00002 0.00002 0.00000 49 15G-1 0.00008 0.00004 0.00004 0.00000 50 15G+2 0.00007 0.00003 0.00003 0.00000 51 15G-2 0.00002 0.00001 0.00001 0.00000 52 15G+3 0.00001 0.00000 0.00000 0.00000 53 15G-3 0.00005 0.00002 0.00002 0.00000 54 15G+4 0.00010 0.00005 0.00005 0.00000 55 15G-4 0.00012 0.00006 0.00006 0.00000 56 2 N 1S 1.19213 0.59607 0.59607 0.00000 57 2S 0.77089 0.38545 0.38545 0.00000 58 3S 0.34566 0.17283 0.17283 0.00000 59 4S 0.89036 0.44518 0.44518 0.00000 60 5S 0.27982 0.13991 0.13991 0.00000 61 6PX 0.12284 0.06142 0.06142 0.00000 62 6PY 0.08756 0.04378 0.04378 0.00000 63 6PZ 0.12476 0.06238 0.06238 0.00000 64 7PX 0.39922 0.19961 0.19961 0.00000 65 7PY 0.29969 0.14985 0.14985 0.00000 66 7PZ 0.40370 0.20185 0.20185 0.00000 67 8PX 0.60435 0.30218 0.30218 0.00000 68 8PY 0.46426 0.23213 0.23213 0.00000 69 8PZ 0.61117 0.30558 0.30558 0.00000 70 9PX 0.26457 0.13228 0.13228 0.00000 71 9PY 0.12479 0.06240 0.06240 0.00000 72 9PZ 0.27779 0.13889 0.13889 0.00000 73 10D 0 0.00055 0.00028 0.00028 0.00000 74 10D+1 0.00004 0.00002 0.00002 0.00000 75 10D-1 0.00025 0.00013 0.00013 0.00000 76 10D+2 0.00060 0.00030 0.00030 0.00000 77 10D-2 0.00020 0.00010 0.00010 0.00000 78 11D 0 0.00633 0.00316 0.00316 0.00000 79 11D+1 0.00047 0.00023 0.00023 0.00000 80 11D-1 0.00404 0.00202 0.00202 0.00000 81 11D+2 0.00870 0.00435 0.00435 0.00000 82 11D-2 0.00330 0.00165 0.00165 0.00000 83 12D 0 0.00876 0.00438 0.00438 0.00000 84 12D+1 0.00032 0.00016 0.00016 0.00000 85 12D-1 0.00541 0.00270 0.00270 0.00000 86 12D+2 0.01371 0.00686 0.00686 0.00000 87 12D-2 -0.00039 -0.00020 -0.00020 0.00000 88 13F 0 0.00005 0.00003 0.00003 0.00000 89 13F+1 0.00006 0.00003 0.00003 0.00000 90 13F-1 0.00012 0.00006 0.00006 0.00000 91 13F+2 0.00006 0.00003 0.00003 0.00000 92 13F-2 0.00002 0.00001 0.00001 0.00000 93 13F+3 0.00008 0.00004 0.00004 0.00000 94 13F-3 0.00013 0.00006 0.00006 0.00000 95 14F 0 0.00073 0.00036 0.00036 0.00000 96 14F+1 0.00051 0.00026 0.00026 0.00000 97 14F-1 0.00126 0.00063 0.00063 0.00000 98 14F+2 0.00086 0.00043 0.00043 0.00000 99 14F-2 0.00007 0.00004 0.00004 0.00000 100 14F+3 0.00102 0.00051 0.00051 0.00000 101 14F-3 0.00163 0.00082 0.00082 0.00000 102 15G 0 0.00004 0.00002 0.00002 0.00000 103 15G+1 0.00003 0.00002 0.00002 0.00000 104 15G-1 0.00008 0.00004 0.00004 0.00000 105 15G+2 0.00007 0.00003 0.00003 0.00000 106 15G-2 0.00002 0.00001 0.00001 0.00000 107 15G+3 0.00001 0.00000 0.00000 0.00000 108 15G-3 0.00005 0.00002 0.00002 0.00000 109 15G+4 0.00010 0.00005 0.00005 0.00000 110 15G-4 0.00012 0.00006 0.00006 0.00000 111 3 H 1S 0.06895 0.03447 0.03447 0.00000 112 2S 0.30417 0.15209 0.15209 0.00000 113 3S 0.36604 0.18302 0.18302 0.00000 114 4S 0.04159 0.02079 0.02079 0.00000 115 5PX 0.00074 0.00037 0.00037 0.00000 116 5PY 0.00072 0.00036 0.00036 0.00000 117 5PZ 0.00228 0.00114 0.00114 0.00000 118 6PX 0.00486 0.00243 0.00243 0.00000 119 6PY 0.00486 0.00243 0.00243 0.00000 120 6PZ 0.01282 0.00641 0.00641 0.00000 121 7PX 0.01216 0.00608 0.00608 0.00000 122 7PY 0.00559 0.00279 0.00279 0.00000 123 7PZ 0.01710 0.00855 0.00855 0.00000 124 8D 0 0.00040 0.00020 0.00020 0.00000 125 8D+1 0.00023 0.00011 0.00011 0.00000 126 8D-1 0.00027 0.00014 0.00014 0.00000 127 8D+2 0.00005 0.00003 0.00003 0.00000 128 8D-2 0.00007 0.00003 0.00003 0.00000 129 9D 0 0.00299 0.00149 0.00149 0.00000 130 9D+1 0.00129 0.00064 0.00064 0.00000 131 9D-1 0.00077 0.00038 0.00038 0.00000 132 9D+2 0.00068 0.00034 0.00034 0.00000 133 9D-2 0.00008 0.00004 0.00004 0.00000 134 10F 0 0.00020 0.00010 0.00010 0.00000 135 10F+1 0.00009 0.00005 0.00005 0.00000 136 10F-1 0.00009 0.00004 0.00004 0.00000 137 10F+2 0.00011 0.00005 0.00005 0.00000 138 10F-2 0.00006 0.00003 0.00003 0.00000 139 10F+3 0.00001 0.00000 0.00000 0.00000 140 10F-3 0.00001 0.00000 0.00000 0.00000 141 4 H 1S 0.06895 0.03447 0.03447 0.00000 142 2S 0.30448 0.15224 0.15224 0.00000 143 3S 0.35042 0.17521 0.17521 0.00000 144 4S 0.03660 0.01830 0.01830 0.00000 145 5PX 0.00252 0.00126 0.00126 0.00000 146 5PY 0.00056 0.00028 0.00028 0.00000 147 5PZ 0.00075 0.00038 0.00038 0.00000 148 6PX 0.01345 0.00673 0.00673 0.00000 149 6PY 0.00436 0.00218 0.00218 0.00000 150 6PZ 0.00521 0.00261 0.00261 0.00000 151 7PX 0.01539 0.00769 0.00769 0.00000 152 7PY 0.00461 0.00230 0.00230 0.00000 153 7PZ 0.01289 0.00644 0.00644 0.00000 154 8D 0 0.00015 0.00008 0.00008 0.00000 155 8D+1 0.00024 0.00012 0.00012 0.00000 156 8D-1 0.00005 0.00002 0.00002 0.00000 157 8D+2 0.00034 0.00017 0.00017 0.00000 158 8D-2 0.00026 0.00013 0.00013 0.00000 159 9D 0 0.00106 0.00053 0.00053 0.00000 160 9D+1 0.00162 0.00081 0.00081 0.00000 161 9D-1 0.00006 0.00003 0.00003 0.00000 162 9D+2 0.00243 0.00122 0.00122 0.00000 163 9D-2 0.00082 0.00041 0.00041 0.00000 164 10F 0 0.00004 0.00002 0.00002 0.00000 165 10F+1 0.00014 0.00007 0.00007 0.00000 166 10F-1 0.00001 0.00000 0.00000 0.00000 167 10F+2 0.00008 0.00004 0.00004 0.00000 168 10F-2 0.00005 0.00002 0.00002 0.00000 169 10F+3 0.00015 0.00008 0.00008 0.00000 170 10F-3 0.00009 0.00004 0.00004 0.00000 171 5 H 1S 0.06895 0.03447 0.03447 0.00000 172 2S 0.30417 0.15209 0.15209 0.00000 173 3S 0.36604 0.18302 0.18302 0.00000 174 4S 0.04159 0.02079 0.02079 0.00000 175 5PX 0.00074 0.00037 0.00037 0.00000 176 5PY 0.00072 0.00036 0.00036 0.00000 177 5PZ 0.00228 0.00114 0.00114 0.00000 178 6PX 0.00486 0.00243 0.00243 0.00000 179 6PY 0.00486 0.00243 0.00243 0.00000 180 6PZ 0.01282 0.00641 0.00641 0.00000 181 7PX 0.01216 0.00608 0.00608 0.00000 182 7PY 0.00559 0.00279 0.00279 0.00000 183 7PZ 0.01710 0.00855 0.00855 0.00000 184 8D 0 0.00040 0.00020 0.00020 0.00000 185 8D+1 0.00023 0.00011 0.00011 0.00000 186 8D-1 0.00027 0.00014 0.00014 0.00000 187 8D+2 0.00005 0.00003 0.00003 0.00000 188 8D-2 0.00007 0.00003 0.00003 0.00000 189 9D 0 0.00299 0.00149 0.00149 0.00000 190 9D+1 0.00129 0.00064 0.00064 0.00000 191 9D-1 0.00077 0.00038 0.00038 0.00000 192 9D+2 0.00068 0.00034 0.00034 0.00000 193 9D-2 0.00008 0.00004 0.00004 0.00000 194 10F 0 0.00020 0.00010 0.00010 0.00000 195 10F+1 0.00009 0.00005 0.00005 0.00000 196 10F-1 0.00009 0.00004 0.00004 0.00000 197 10F+2 0.00011 0.00005 0.00005 0.00000 198 10F-2 0.00006 0.00003 0.00003 0.00000 199 10F+3 0.00001 0.00000 0.00000 0.00000 200 10F-3 0.00001 0.00000 0.00000 0.00000 201 6 H 1S 0.06895 0.03447 0.03447 0.00000 202 2S 0.30448 0.15224 0.15224 0.00000 203 3S 0.35042 0.17521 0.17521 0.00000 204 4S 0.03660 0.01830 0.01830 0.00000 205 5PX 0.00252 0.00126 0.00126 0.00000 206 5PY 0.00056 0.00028 0.00028 0.00000 207 5PZ 0.00075 0.00038 0.00038 0.00000 208 6PX 0.01345 0.00673 0.00673 0.00000 209 6PY 0.00436 0.00218 0.00218 0.00000 210 6PZ 0.00521 0.00261 0.00261 0.00000 211 7PX 0.01539 0.00769 0.00769 0.00000 212 7PY 0.00461 0.00230 0.00230 0.00000 213 7PZ 0.01289 0.00644 0.00644 0.00000 214 8D 0 0.00015 0.00008 0.00008 0.00000 215 8D+1 0.00024 0.00012 0.00012 0.00000 216 8D-1 0.00005 0.00002 0.00002 0.00000 217 8D+2 0.00034 0.00017 0.00017 0.00000 218 8D-2 0.00026 0.00013 0.00013 0.00000 219 9D 0 0.00106 0.00053 0.00053 0.00000 220 9D+1 0.00162 0.00081 0.00081 0.00000 221 9D-1 0.00006 0.00003 0.00003 0.00000 222 9D+2 0.00243 0.00122 0.00122 0.00000 223 9D-2 0.00082 0.00041 0.00041 0.00000 224 10F 0 0.00004 0.00002 0.00002 0.00000 225 10F+1 0.00014 0.00007 0.00007 0.00000 226 10F-1 0.00001 0.00000 0.00000 0.00000 227 10F+2 0.00008 0.00004 0.00004 0.00000 228 10F-2 0.00005 0.00002 0.00002 0.00000 229 10F+3 0.00015 0.00008 0.00008 0.00000 230 10F-3 0.00009 0.00004 0.00004 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.351128 0.242842 0.438695 0.410976 -0.075839 -0.044831 2 N 0.242842 6.351128 -0.075839 -0.044831 0.438695 0.410976 3 H 0.438695 -0.075839 0.539932 -0.055499 -0.000173 0.002141 4 H 0.410976 -0.044831 -0.055499 0.510528 0.002141 0.004457 5 H -0.075839 0.438695 -0.000173 0.002141 0.539932 -0.055499 6 H -0.044831 0.410976 0.002141 0.004457 -0.055499 0.510528 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 -0.322971 0.000000 2 N -0.322971 0.000000 3 H 0.150743 0.000000 4 H 0.172229 0.000000 5 H 0.150743 0.000000 6 H 0.172229 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): = 82.8726 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.0929 Tot= 2.0929 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1982 YY= -13.0925 ZZ= -12.9922 XY= -2.6470 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5628 YY= -0.3315 ZZ= -0.2312 XY= -2.6470 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.1662 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2781 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.5804 XYZ= 2.2539 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.7459 YYYY= -62.8462 ZZZZ= -18.0025 XXXY= -1.1881 XXXZ= 0.0000 YYYX= -1.4324 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.4800 XXZZ= -6.2004 YYZZ= -12.9900 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7817 N-N= 4.147300574520D+01 E-N=-3.441533541995D+02 KE= 1.110671082909D+02 Symmetry A KE= 5.705571500697D+01 Symmetry B KE= 5.401139328396D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.567934 22.124700 2 O -15.567478 22.130208 3 O -1.252247 1.831339 4 O -1.007957 1.858010 5 O -0.672824 1.333681 6 O -0.664646 1.313464 7 O -0.601973 1.554502 8 O -0.415516 1.704014 9 O -0.412144 1.683636 10 V 0.113952 0.386445 11 V 0.142653 0.426938 12 V 0.178109 0.368136 13 V 0.180874 0.395550 14 V 0.349851 1.071211 15 V 0.382989 0.525554 16 V 0.407965 0.613292 17 V 0.425004 0.772239 18 V 0.457800 1.008504 19 V 0.482620 0.864577 20 V 0.498133 1.366549 21 V 0.533513 1.290493 22 V 0.558339 1.225422 23 V 0.576414 1.243968 24 V 0.595572 1.431789 25 V 0.604831 0.979187 26 V 0.615849 1.285077 27 V 0.642412 0.869645 28 V 0.707409 1.211986 29 V 0.857235 1.077596 30 V 0.888661 1.126350 31 V 0.899540 1.038085 32 V 0.929857 1.130090 33 V 1.014670 1.310660 34 V 1.026575 1.262327 35 V 1.071285 1.388012 36 V 1.101688 1.497711 37 V 1.147176 1.731964 38 V 1.151787 1.722754 39 V 1.209587 1.738127 40 V 1.240248 1.656176 41 V 1.242599 1.992890 42 V 1.268637 1.677831 43 V 1.280814 1.690057 44 V 1.346243 1.872684 45 V 1.375167 2.119436 46 V 1.413574 1.672176 47 V 1.508236 1.886088 48 V 1.562334 2.009100 49 V 1.606258 2.532574 50 V 1.663099 2.278656 51 V 1.773163 2.367299 52 V 1.961900 2.615086 53 V 2.033322 2.750777 54 V 2.167489 2.649382 55 V 2.171241 2.641732 56 V 2.247137 2.573465 57 V 2.303822 2.660349 58 V 2.336322 2.741514 59 V 2.343729 2.868748 60 V 2.350568 2.796947 61 V 2.415760 3.099758 62 V 2.440289 3.110443 63 V 2.452547 2.931006 64 V 2.469348 2.756916 65 V 2.490337 2.877337 66 V 2.515916 3.092418 67 V 2.538369 3.013014 68 V 2.573711 3.270746 69 V 2.579624 3.289939 70 V 2.586446 3.151609 71 V 2.602574 3.151464 72 V 2.627236 3.309580 73 V 2.647834 3.663791 74 V 2.739407 3.126471 75 V 2.765791 3.376351 76 V 2.797020 3.774464 77 V 2.810689 3.508724 78 V 2.818141 3.636988 79 V 2.855511 3.461932 80 V 2.886213 3.455186 81 V 2.949336 3.463752 82 V 2.977519 3.416192 83 V 3.035472 3.679143 84 V 3.040811 3.812376 85 V 3.087694 3.640595 86 V 3.112257 3.520351 87 V 3.144423 3.587215 88 V 3.183029 4.244259 89 V 3.279170 3.887309 90 V 3.314193 3.648246 91 V 3.340496 3.869311 92 V 3.364957 4.098982 93 V 3.581445 4.088861 94 V 3.646536 4.309700 95 V 3.713890 4.326502 96 V 3.720055 4.481387 97 V 3.872841 4.729325 98 V 3.884767 4.464192 99 V 3.951169 4.718072 100 V 3.963362 4.771408 101 V 3.977884 5.061218 102 V 4.119159 5.071627 103 V 4.120607 4.746940 104 V 4.209263 4.744046 105 V 4.237833 5.144987 106 V 4.323903 4.920379 107 V 4.364376 5.128953 108 V 4.388759 5.638433 109 V 4.388899 5.010799 110 V 4.465643 5.213604 111 V 4.674694 5.300911 112 V 4.692927 5.772247 113 V 4.739924 5.846882 114 V 4.895390 5.983717 115 V 4.904607 5.967793 116 V 5.493667 7.217626 117 V 6.035649 6.682630 118 V 6.064495 6.472470 119 V 6.079063 6.495489 120 V 6.208315 6.686329 121 V 6.226566 6.583575 122 V 6.250222 6.656163 123 V 6.273955 6.577155 124 V 6.289740 6.639159 125 V 6.381524 6.876501 126 V 6.401251 6.812945 127 V 6.496808 6.949387 128 V 6.639737 7.198968 129 V 6.795251 7.438982 130 V 6.858904 7.682422 131 V 6.927571 7.780963 132 V 6.965367 8.518141 133 V 7.059105 8.338738 134 V 7.102340 8.118723 135 V 7.151946 8.499817 136 V 7.222893 8.075095 137 V 7.253156 8.051252 138 V 7.291690 8.026656 139 V 7.365217 8.007744 140 V 7.412529 8.637543 141 V 7.424755 8.728119 142 V 7.443210 8.416200 143 V 7.518627 8.424934 144 V 7.536982 8.617772 145 V 7.584339 8.304963 146 V 7.657887 8.382667 147 V 7.720213 8.453616 148 V 7.816848 8.731360 149 V 7.846728 9.058644 150 V 7.870407 8.951038 151 V 7.908458 9.469378 152 V 7.943415 9.075163 153 V 7.974804 9.350920 154 V 8.006710 8.904734 155 V 8.084514 8.726982 156 V 8.084582 9.290320 157 V 8.116423 9.929541 158 V 8.159277 9.006083 159 V 8.185229 9.937844 160 V 8.260802 9.066441 161 V 8.264737 9.229827 162 V 8.297607 9.377618 163 V 8.322714 9.121050 164 V 8.338901 9.501082 165 V 8.355726 9.331054 166 V 8.411588 9.507780 167 V 8.433663 9.705592 168 V 8.475980 9.360700 169 V 8.542938 9.382363 170 V 8.547807 9.846968 171 V 8.598641 9.654628 172 V 8.619817 9.656748 173 V 8.643554 9.667204 174 V 8.659106 9.700065 175 V 8.673488 9.803224 176 V 8.703504 9.908504 177 V 8.776484 10.839394 178 V 8.808298 9.961182 179 V 8.824673 9.937014 180 V 8.875418 10.205339 181 V 8.909578 11.284003 182 V 8.917321 10.290647 183 V 8.981288 11.420040 184 V 9.013951 10.837869 185 V 9.143428 10.670185 186 V 9.180349 10.683841 187 V 9.220706 10.510618 188 V 9.257989 10.819036 189 V 9.313385 11.379283 190 V 9.356029 10.950858 191 V 9.560081 11.292771 192 V 9.579080 11.177167 193 V 9.614150 11.401404 194 V 9.653479 11.789108 195 V 9.654295 11.693495 196 V 9.763983 11.389770 197 V 9.782132 11.267801 198 V 9.946200 12.047799 199 V 9.984919 11.549242 200 V 10.022174 11.619822 201 V 10.151664 12.208424 202 V 10.232708 11.676953 203 V 10.308410 12.221851 204 V 10.372630 12.163804 205 V 10.401039 12.278411 206 V 10.469567 12.558926 207 V 10.514698 12.527779 208 V 10.564791 12.144602 209 V 11.074074 14.393641 210 V 11.152023 13.071688 211 V 11.198177 13.021033 212 V 11.610224 14.397880 213 V 11.800520 14.241736 214 V 11.924076 13.776509 215 V 11.986733 13.516095 216 V 12.044831 14.114358 217 V 12.090566 14.685277 218 V 12.102177 13.924318 219 V 12.142778 13.650505 220 V 12.221005 13.753071 221 V 12.264433 13.667508 222 V 12.617623 14.938074 223 V 12.653999 15.087047 224 V 12.895134 15.649963 225 V 13.923355 17.578037 226 V 14.018504 17.438497 227 V 14.557727 18.931257 228 V 14.591934 18.978295 229 V 34.153575 78.360349 230 V 35.125042 79.886922 Total kinetic energy from orbitals= 1.110671082909D+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 Sat Mar 30 14:30:28 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\H4N2\LOOS\30-Mar-2019\0\\ #p ROCCSD(T) cc-pVQZ 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=-111.232 8361\MP2=-111.7042089\MP3=-111.716119\PUHF=-111.2328361\PMP2-0=-111.70 42089\MP4SDQ=-111.7177057\CCSD=-111.7173165\CCSD(T)=-111.7358597\RMSD= 5.121e-09\PG=C02 [X(H4N2)]\\@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 45 minutes 4.5 seconds. File lengths (MBytes): RWF= 3241 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 30 14:30:28 2019.