Entering Gaussian System, Link 0=g09 Input=NH3.inp Output=NH3.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-143026.inp" -scrdir="/mnt/beegfs/tmpdir/42440/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 143027. 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 4-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ------------------------------------- #p ROCCSD(T) cc-pV5Z pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=3,11=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 Thu Apr 4 10:14:23 2019, MaxMem= 13421772800 cpu: 2.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N X 1 1. H 1 RNH 2 XNH H 1 RNH 2 XNH 3 120. 0 H 1 RNH 2 XNH 3 240. 0 Variables: RNH 1.01719 XNH 113.26167 NAtoms= 4 NQM= 4 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 IAtWgt= 14 1 1 1 AtmWgt= 14.0030740 1.0078250 1.0078250 1.0078250 NucSpn= 2 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 2.7928460 2.7928460 2.7928460 AtZNuc= 7.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Apr 4 10:14:23 2019, MaxMem= 13421772800 cpu: 1.2 (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 1 0 0.934507 0.000000 -0.401722 3 1 0 -0.467254 -0.809307 -0.401722 4 1 0 -0.467254 0.809307 -0.401722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017194 0.000000 3 H 1.017194 1.618614 0.000000 4 H 1.017194 1.618614 1.618614 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.120516 2 1 0 0.000000 0.934507 -0.281205 3 1 0 0.809307 -0.467254 -0.281205 4 1 0 -0.809307 -0.467254 -0.281205 --------------------------------------------------------------------- Rotational constants (GHZ): 293.5703380 293.5703380 191.4014844 Leave Link 202 at Thu Apr 4 10:14:23 2019, MaxMem= 13421772800 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pV5Z (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 4 primitive shells out of 96 were deleted. AO basis set (Overlap normalization): Atom N1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.227743117972 0.1292000000D+06 0.4103363873D-04 0.1935000000D+05 0.3492031998D-03 0.4404000000D+04 0.1818809275D-02 0.1248000000D+04 0.7582148970D-02 0.4080000000D+03 0.2690654792D-01 0.1482000000D+03 0.8043560546D-01 0.5850000000D+02 0.2004677438D+00 0.2459000000D+02 0.3727408886D+00 0.1081000000D+02 0.4288095098D+00 Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.227743117972 0.1248000000D+04 -0.5373615827D-04 0.4080000000D+03 -0.2659240897D-03 0.1482000000D+03 -0.2885829276D-02 0.5850000000D+02 -0.1497518415D-01 0.2459000000D+02 -0.8040412273D-01 0.1081000000D+02 -0.2775818217D+00 0.4882000000D+01 -0.6753965755D+00 Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.227743117972 0.2195000000D+01 0.1000000000D+01 Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.227743117972 0.8715000000D+00 0.1000000000D+01 Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.227743117972 0.3504000000D+00 0.1000000000D+01 Atom N1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.227743117972 0.1397000000D+00 0.1000000000D+01 Atom N1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 0.227743117972 0.1470000000D+03 0.6498223793D-02 0.3476000000D+02 0.5159240011D-01 0.1100000000D+02 0.2390646995D+00 0.3995000000D+01 0.7883030251D+00 Atom N1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.227743117972 0.1587000000D+01 0.1000000000D+01 Atom N1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.227743117972 0.6533000000D+00 0.1000000000D+01 Atom N1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.227743117972 0.2686000000D+00 0.1000000000D+01 Atom N1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.227743117972 0.1067000000D+00 0.1000000000D+01 Atom N1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.227743117972 0.4647000000D+01 0.1000000000D+01 Atom N1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.227743117972 0.1813000000D+01 0.1000000000D+01 Atom N1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.227743117972 0.7070000000D+00 0.1000000000D+01 Atom N1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.227743117972 0.2760000000D+00 0.1000000000D+01 Atom N1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.227743117972 0.2942000000D+01 0.1000000000D+01 Atom N1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.227743117972 0.1204000000D+01 0.1000000000D+01 Atom N1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.227743117972 0.4930000000D+00 0.1000000000D+01 Atom N1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.227743117972 0.2511000000D+01 0.1000000000D+01 Atom N1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.227743117972 0.9420000000D+00 0.1000000000D+01 Atom N1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 0.227743117972 0.1768000000D+01 0.1000000000D+01 Atom H2 Shell 22 S 4 bf 92 - 92 0.000000000000 1.765963069361 -0.531400608601 0.4020000000D+03 0.5088104278D-02 0.6024000000D+02 0.3948295972D-01 0.1373000000D+02 0.2042718854D+00 0.3905000000D+01 0.8184370745D+00 Atom H2 Shell 23 S 1 bf 93 - 93 0.000000000000 1.765963069361 -0.531400608601 0.1283000000D+01 0.1000000000D+01 Atom H2 Shell 24 S 1 bf 94 - 94 0.000000000000 1.765963069361 -0.531400608601 0.4655000000D+00 0.1000000000D+01 Atom H2 Shell 25 S 1 bf 95 - 95 0.000000000000 1.765963069361 -0.531400608601 0.1811000000D+00 0.1000000000D+01 Atom H2 Shell 26 S 1 bf 96 - 96 0.000000000000 1.765963069361 -0.531400608601 0.7279000000D-01 0.1000000000D+01 Atom H2 Shell 27 P 1 bf 97 - 99 0.000000000000 1.765963069361 -0.531400608601 0.4516000000D+01 0.1000000000D+01 Atom H2 Shell 28 P 1 bf 100 - 102 0.000000000000 1.765963069361 -0.531400608601 0.1712000000D+01 0.1000000000D+01 Atom H2 Shell 29 P 1 bf 103 - 105 0.000000000000 1.765963069361 -0.531400608601 0.6490000000D+00 0.1000000000D+01 Atom H2 Shell 30 P 1 bf 106 - 108 0.000000000000 1.765963069361 -0.531400608601 0.2460000000D+00 0.1000000000D+01 Atom H2 Shell 31 D 1 bf 109 - 113 0.000000000000 1.765963069361 -0.531400608601 0.2950000000D+01 0.1000000000D+01 Atom H2 Shell 32 D 1 bf 114 - 118 0.000000000000 1.765963069361 -0.531400608601 0.1206000000D+01 0.1000000000D+01 Atom H2 Shell 33 D 1 bf 119 - 123 0.000000000000 1.765963069361 -0.531400608601 0.4930000000D+00 0.1000000000D+01 Atom H2 Shell 34 F 1 bf 124 - 130 0.000000000000 1.765963069361 -0.531400608601 0.2506000000D+01 0.1000000000D+01 Atom H2 Shell 35 F 1 bf 131 - 137 0.000000000000 1.765963069361 -0.531400608601 0.8750000000D+00 0.1000000000D+01 Atom H2 Shell 36 G 1 bf 138 - 146 0.000000000000 1.765963069361 -0.531400608601 0.2358000000D+01 0.1000000000D+01 Atom H3 Shell 37 S 4 bf 147 - 147 1.529368880212 -0.882981534680 -0.531400608601 0.4020000000D+03 0.5088104278D-02 0.6024000000D+02 0.3948295972D-01 0.1373000000D+02 0.2042718854D+00 0.3905000000D+01 0.8184370745D+00 Atom H3 Shell 38 S 1 bf 148 - 148 1.529368880212 -0.882981534680 -0.531400608601 0.1283000000D+01 0.1000000000D+01 Atom H3 Shell 39 S 1 bf 149 - 149 1.529368880212 -0.882981534680 -0.531400608601 0.4655000000D+00 0.1000000000D+01 Atom H3 Shell 40 S 1 bf 150 - 150 1.529368880212 -0.882981534680 -0.531400608601 0.1811000000D+00 0.1000000000D+01 Atom H3 Shell 41 S 1 bf 151 - 151 1.529368880212 -0.882981534680 -0.531400608601 0.7279000000D-01 0.1000000000D+01 Atom H3 Shell 42 P 1 bf 152 - 154 1.529368880212 -0.882981534680 -0.531400608601 0.4516000000D+01 0.1000000000D+01 Atom H3 Shell 43 P 1 bf 155 - 157 1.529368880212 -0.882981534680 -0.531400608601 0.1712000000D+01 0.1000000000D+01 Atom H3 Shell 44 P 1 bf 158 - 160 1.529368880212 -0.882981534680 -0.531400608601 0.6490000000D+00 0.1000000000D+01 Atom H3 Shell 45 P 1 bf 161 - 163 1.529368880212 -0.882981534680 -0.531400608601 0.2460000000D+00 0.1000000000D+01 Atom H3 Shell 46 D 1 bf 164 - 168 1.529368880212 -0.882981534680 -0.531400608601 0.2950000000D+01 0.1000000000D+01 Atom H3 Shell 47 D 1 bf 169 - 173 1.529368880212 -0.882981534680 -0.531400608601 0.1206000000D+01 0.1000000000D+01 Atom H3 Shell 48 D 1 bf 174 - 178 1.529368880212 -0.882981534680 -0.531400608601 0.4930000000D+00 0.1000000000D+01 Atom H3 Shell 49 F 1 bf 179 - 185 1.529368880212 -0.882981534680 -0.531400608601 0.2506000000D+01 0.1000000000D+01 Atom H3 Shell 50 F 1 bf 186 - 192 1.529368880212 -0.882981534680 -0.531400608601 0.8750000000D+00 0.1000000000D+01 Atom H3 Shell 51 G 1 bf 193 - 201 1.529368880212 -0.882981534680 -0.531400608601 0.2358000000D+01 0.1000000000D+01 Atom H4 Shell 52 S 4 bf 202 - 202 -1.529368880212 -0.882981534680 -0.531400608601 0.4020000000D+03 0.5088104278D-02 0.6024000000D+02 0.3948295972D-01 0.1373000000D+02 0.2042718854D+00 0.3905000000D+01 0.8184370745D+00 Atom H4 Shell 53 S 1 bf 203 - 203 -1.529368880212 -0.882981534680 -0.531400608601 0.1283000000D+01 0.1000000000D+01 Atom H4 Shell 54 S 1 bf 204 - 204 -1.529368880212 -0.882981534680 -0.531400608601 0.4655000000D+00 0.1000000000D+01 Atom H4 Shell 55 S 1 bf 205 - 205 -1.529368880212 -0.882981534680 -0.531400608601 0.1811000000D+00 0.1000000000D+01 Atom H4 Shell 56 S 1 bf 206 - 206 -1.529368880212 -0.882981534680 -0.531400608601 0.7279000000D-01 0.1000000000D+01 Atom H4 Shell 57 P 1 bf 207 - 209 -1.529368880212 -0.882981534680 -0.531400608601 0.4516000000D+01 0.1000000000D+01 Atom H4 Shell 58 P 1 bf 210 - 212 -1.529368880212 -0.882981534680 -0.531400608601 0.1712000000D+01 0.1000000000D+01 Atom H4 Shell 59 P 1 bf 213 - 215 -1.529368880212 -0.882981534680 -0.531400608601 0.6490000000D+00 0.1000000000D+01 Atom H4 Shell 60 P 1 bf 216 - 218 -1.529368880212 -0.882981534680 -0.531400608601 0.2460000000D+00 0.1000000000D+01 Atom H4 Shell 61 D 1 bf 219 - 223 -1.529368880212 -0.882981534680 -0.531400608601 0.2950000000D+01 0.1000000000D+01 Atom H4 Shell 62 D 1 bf 224 - 228 -1.529368880212 -0.882981534680 -0.531400608601 0.1206000000D+01 0.1000000000D+01 Atom H4 Shell 63 D 1 bf 229 - 233 -1.529368880212 -0.882981534680 -0.531400608601 0.4930000000D+00 0.1000000000D+01 Atom H4 Shell 64 F 1 bf 234 - 240 -1.529368880212 -0.882981534680 -0.531400608601 0.2506000000D+01 0.1000000000D+01 Atom H4 Shell 65 F 1 bf 241 - 247 -1.529368880212 -0.882981534680 -0.531400608601 0.8750000000D+00 0.1000000000D+01 Atom H4 Shell 66 G 1 bf 248 - 256 -1.529368880212 -0.882981534680 -0.531400608601 0.2358000000D+01 0.1000000000D+01 There are 196 symmetry adapted cartesian basis functions of A' symmetry. There are 140 symmetry adapted cartesian basis functions of A" symmetry. There are 146 symmetry adapted basis functions of A' symmetry. There are 110 symmetry adapted basis functions of A" symmetry. 256 basis functions, 368 primitive gaussians, 336 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9056721986 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= 4 NActive= 4 NUniq= 2 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 Thu Apr 4 10:14:23 2019, MaxMem= 13421772800 cpu: 1.2 (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= 256 RedAO= T EigKep= 3.68D-05 NBF= 146 110 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 146 110 Leave Link 302 at Thu Apr 4 10:14:24 2019, MaxMem= 13421772800 cpu: 9.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 10:14:24 2019, MaxMem= 13421772800 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 7.28D-02 ExpMax= 1.29D+05 ExpMxC= 4.08D+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= -56.3594108321406 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Thu Apr 4 10:14:24 2019, MaxMem= 13421772800 cpu: 14.7 (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=812548042. IVT= 368238 IEndB= 368238 NGot= 13421772800 MDV= 12879928711 LenX= 12879928711 LenY= 12879815374 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -56.1105706993835 DIIS: error= 4.18D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -56.1105706993835 IErMin= 1 ErrMin= 4.18D-02 ErrMax= 4.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-01 BMatP= 2.18D-01 IDIUse=3 WtCom= 5.82D-01 WtEn= 4.18D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.419 Goal= None Shift= 0.000 GapD= 0.419 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.50D-03 MaxDP=7.50D-02 OVMax= 1.50D-01 Cycle 2 Pass 1 IDiag 1: E= -56.1879410611394 Delta-E= -0.077370361756 Rises=F Damp=F DIIS: error= 2.26D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -56.1879410611394 IErMin= 2 ErrMin= 2.26D-02 ErrMax= 2.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-02 BMatP= 2.18D-01 IDIUse=3 WtCom= 7.74D-01 WtEn= 2.26D-01 Coeff-Com: 0.283D+00 0.717D+00 Coeff-En: 0.866D-01 0.913D+00 Coeff: 0.239D+00 0.761D+00 Gap= 0.550 Goal= None Shift= 0.000 RMSDP=9.61D-04 MaxDP=5.21D-02 DE=-7.74D-02 OVMax= 7.31D-02 Cycle 3 Pass 1 IDiag 1: E= -56.2223868226571 Delta-E= -0.034445761518 Rises=F Damp=F DIIS: error= 5.36D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -56.2223868226571 IErMin= 3 ErrMin= 5.36D-03 ErrMax= 5.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-03 BMatP= 4.76D-02 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.36D-02 Coeff-Com: -0.325D-01 0.138D+00 0.895D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.308D-01 0.130D+00 0.900D+00 Gap= 0.524 Goal= None Shift= 0.000 RMSDP=6.22D-05 MaxDP=3.14D-03 DE=-3.44D-02 OVMax= 1.21D-02 Cycle 4 Pass 1 IDiag 1: E= -56.2241031934214 Delta-E= -0.001716370764 Rises=F Damp=F DIIS: error= 3.89D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -56.2241031934214 IErMin= 4 ErrMin= 3.89D-04 ErrMax= 3.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 2.22D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.89D-03 Coeff-Com: 0.772D-02-0.492D-01-0.255D+00 0.130D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.769D-02-0.490D-01-0.254D+00 0.130D+01 Gap= 0.525 Goal= None Shift= 0.000 RMSDP=6.52D-05 MaxDP=4.09D-03 DE=-1.72D-03 OVMax= 3.00D-03 Cycle 5 Pass 1 IDiag 1: E= -56.2241262472090 Delta-E= -0.000023053788 Rises=F Damp=F DIIS: error= 6.45D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -56.2241262472090 IErMin= 5 ErrMin= 6.45D-05 ErrMax= 6.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-07 BMatP= 1.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-03 0.514D-02 0.269D-01-0.362D+00 0.133D+01 Coeff: -0.482D-03 0.514D-02 0.269D-01-0.362D+00 0.133D+01 Gap= 0.525 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=1.32D-03 DE=-2.31D-05 OVMax= 1.06D-03 Cycle 6 Pass 1 IDiag 1: E= -56.2241277864601 Delta-E= -0.000001539251 Rises=F Damp=F DIIS: error= 9.65D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -56.2241277864601 IErMin= 6 ErrMin= 9.65D-06 ErrMax= 9.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-09 BMatP= 5.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-05-0.470D-03-0.352D-02 0.805D-01-0.401D+00 0.132D+01 Coeff: -0.510D-05-0.470D-03-0.352D-02 0.805D-01-0.401D+00 0.132D+01 Gap= 0.525 Goal= None Shift= 0.000 RMSDP=2.54D-06 MaxDP=1.83D-04 DE=-1.54D-06 OVMax= 1.72D-04 Cycle 7 Pass 1 IDiag 1: E= -56.2241278179944 Delta-E= -0.000000031534 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -56.2241278179944 IErMin= 7 ErrMin= 2.46D-06 ErrMax= 2.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-10 BMatP= 8.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-04-0.154D-04 0.218D-03-0.125D-01 0.758D-01-0.356D+00 Coeff-Com: 0.129D+01 Coeff: 0.161D-04-0.154D-04 0.218D-03-0.125D-01 0.758D-01-0.356D+00 Coeff: 0.129D+01 Gap= 0.525 Goal= None Shift= 0.000 RMSDP=3.24D-07 MaxDP=2.28D-05 DE=-3.15D-08 OVMax= 2.75D-05 Cycle 8 Pass 1 IDiag 1: E= -56.2241278189325 Delta-E= -0.000000000938 Rises=F Damp=F DIIS: error= 4.83D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -56.2241278189325 IErMin= 8 ErrMin= 4.83D-07 ErrMax= 4.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 2.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-05 0.282D-04 0.114D-03-0.992D-03 0.327D-03 0.264D-01 Coeff-Com: -0.343D+00 0.132D+01 Coeff: -0.406D-05 0.282D-04 0.114D-03-0.992D-03 0.327D-03 0.264D-01 Coeff: -0.343D+00 0.132D+01 Gap= 0.525 Goal= None Shift= 0.000 RMSDP=3.55D-08 MaxDP=1.72D-06 DE=-9.38D-10 OVMax= 7.12D-06 Cycle 9 Pass 1 IDiag 1: E= -56.2241278189859 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -56.2241278189859 IErMin= 9 ErrMin= 1.08D-07 ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-13 BMatP= 1.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.961D-07-0.463D-05-0.317D-04 0.829D-03-0.372D-02 0.167D-01 Coeff-Com: -0.119D-01-0.220D+00 0.122D+01 Coeff: -0.961D-07-0.463D-05-0.317D-04 0.829D-03-0.372D-02 0.167D-01 Coeff: -0.119D-01-0.220D+00 0.122D+01 Gap= 0.525 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=1.69D-06 DE=-5.33D-11 OVMax= 1.23D-06 Cycle 10 Pass 1 IDiag 1: E= -56.2241278189896 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.15D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -56.2241278189896 IErMin=10 ErrMin= 3.15D-08 ErrMax= 3.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-14 BMatP= 8.80D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-06-0.851D-06 0.157D-05-0.181D-03 0.960D-03-0.611D-02 Coeff-Com: 0.220D-01-0.222D-01-0.355D+00 0.136D+01 Coeff: 0.323D-06-0.851D-06 0.157D-05-0.181D-03 0.960D-03-0.611D-02 Coeff: 0.220D-01-0.222D-01-0.355D+00 0.136D+01 Gap= 0.525 Goal= None Shift= 0.000 RMSDP=2.28D-09 MaxDP=1.45D-07 DE=-3.71D-12 OVMax= 4.49D-07 SCF Done: E(ROHF) = -56.2241278190 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0015 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 5.613969708360D+01 PE=-1.556690267251D+02 EE= 3.139952962391D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Apr 4 10:14:42 2019, MaxMem= 13421772800 cpu: 420.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 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= 7.28D-02 ExpMax= 1.29D+05 ExpMxC= 4.08D+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 1.85D-04 Largest core mixing into a valence orbital is 2.80D-05 Largest valence mixing into a core orbital is 1.85D-04 Largest core mixing into a valence orbital is 2.80D-05 Range of M.O.s used for correlation: 2 256 NBasis= 256 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 255 NOA= 4 NOB= 4 NVA= 251 NVB= 251 **** Warning!!: The largest alpha MO coefficient is 0.39504291D+02 **** Warning!!: The largest beta MO coefficient is 0.39504291D+02 Singles contribution to E2= -0.7507004145D-15 Leave Link 801 at Thu Apr 4 10:14:49 2019, MaxMem= 13421772800 cpu: 159.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 13419679997 LASXX= 16367412 LTotXX= 16367412 LenRXX= 32941792 LTotAB= 16574380 MaxLAS= 40169640 LenRXY= 0 NonZer= 49309204 LenScr= 74448896 LnRSAI= 40169640 LnScr1= 60751872 LExtra= 0 Total= 208312200 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 4. (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= 4 LenV= 13419679997 LASXX= 16367412 LTotXX= 16367412 LenRXX= 32425244 LTotAB= 16057832 MaxLAS= 40169640 LenRXY= 0 NonZer= 48792656 LenScr= 73728000 LnRSAI= 40169640 LnScr1= 60751872 LExtra= 0 Total= 207074756 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 4. (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 = 0.7990038897D-02 E2= -0.2746478311D-01 alpha-beta T2 = 0.5238331607D-01 E2= -0.2034272074D+00 beta-beta T2 = 0.7990038897D-02 E2= -0.2746478311D-01 ANorm= 0.1033616657D+01 E2 = -0.2583567736D+00 EUMP2 = -0.56482484592629D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.56224127819D+02 E(PMP2)= -0.56482484593D+02 Leave Link 804 at Thu Apr 4 10:15:11 2019, MaxMem= 13421772800 cpu: 528.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 1 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=812181890. 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= 32896 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= 44 NAB= 16 NAA= 6 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. MP4(R+Q)= 0.12042666D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 3.7213630D-02 conv= 1.00D-05. RLE energy= -0.2532411592 E3= -0.68237133D-02 EROMP3= -0.56489308306D+02 E4(SDQ)= -0.10633529D-02 ROMP4(SDQ)= -0.56490371659D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.25313782 E(Corr)= -56.477265640 NORM(A)= 0.10319745D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.7542893D-01 conv= 1.00D-05. RLE energy= -0.2544760441 DE(Corr)= -0.25975227 E(CORR)= -56.483880088 Delta=-6.61D-03 NORM(A)= 0.10324155D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.4914659D-01 conv= 1.00D-05. RLE energy= -0.2618466528 DE(Corr)= -0.26073754 E(CORR)= -56.484865358 Delta=-9.85D-04 NORM(A)= 0.10354354D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 6.2088160D-02 conv= 1.00D-05. RLE energy= -0.2661612683 DE(Corr)= -0.26385579 E(CORR)= -56.487983610 Delta=-3.12D-03 NORM(A)= 0.10379495D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 4.1301151D-03 conv= 1.00D-05. RLE energy= -0.2661480042 DE(Corr)= -0.26612292 E(CORR)= -56.490250736 Delta=-2.27D-03 NORM(A)= 0.10379903D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.2476252D-03 conv= 1.00D-05. RLE energy= -0.2660777460 DE(Corr)= -0.26610729 E(CORR)= -56.490235113 Delta= 1.56D-05 NORM(A)= 0.10379596D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 3.1745290D-04 conv= 1.00D-05. RLE energy= -0.2660752810 DE(Corr)= -0.26607600 E(CORR)= -56.490203822 Delta= 3.13D-05 NORM(A)= 0.10379609D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 9.0215813D-05 conv= 1.00D-05. RLE energy= -0.2660760889 DE(Corr)= -0.26607658 E(CORR)= -56.490204404 Delta=-5.82D-07 NORM(A)= 0.10379610D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 4.6070276D-05 conv= 1.00D-05. RLE energy= -0.2660761773 DE(Corr)= -0.26607576 E(CORR)= -56.490203579 Delta= 8.25D-07 NORM(A)= 0.10379616D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.4775132D-05 conv= 1.00D-05. RLE energy= -0.2660759929 DE(Corr)= -0.26607600 E(CORR)= -56.490203820 Delta=-2.41D-07 NORM(A)= 0.10379615D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 4.2844302D-06 conv= 1.00D-05. RLE energy= -0.2660759770 DE(Corr)= -0.26607596 E(CORR)= -56.490203783 Delta= 3.78D-08 NORM(A)= 0.10379615D+01 CI/CC converged in 11 iterations to DelEn= 3.78D-08 Conv= 1.00D-07 ErrA1= 4.28D-06 Conv= 1.00D-05 Largest amplitude= 2.95D-02 Time for triples= 51829.48 seconds. T4(CCSD)= -0.93964710D-02 T5(CCSD)= 0.24439797D-03 CCSD(T)= -0.56499355856D+02 Discarding MO integrals. Leave Link 913 at Thu Apr 4 10:56:36 2019, MaxMem= 13421772800 cpu: 57584.6 (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 (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.54182 -1.14134 -0.62443 -0.62443 -0.43312 Alpha virt. eigenvalues -- 0.09191 0.14317 0.14317 0.26168 0.28298 Alpha virt. eigenvalues -- 0.28298 0.42695 0.45960 0.45960 0.46797 Alpha virt. eigenvalues -- 0.48911 0.48911 0.68875 0.71225 0.71225 Alpha virt. eigenvalues -- 0.71652 0.80415 0.80415 0.88352 0.88352 Alpha virt. eigenvalues -- 0.88637 0.98372 1.02659 1.02659 1.15767 Alpha virt. eigenvalues -- 1.24257 1.24257 1.32326 1.51949 1.51949 Alpha virt. eigenvalues -- 1.64032 1.70717 1.77735 1.77735 1.78785 Alpha virt. eigenvalues -- 1.78785 1.83536 1.88302 1.88302 1.91049 Alpha virt. eigenvalues -- 1.95886 1.95886 2.02285 2.02285 2.05310 Alpha virt. eigenvalues -- 2.15382 2.15382 2.19497 2.28077 2.40417 Alpha virt. eigenvalues -- 2.40417 2.57606 2.60340 2.60340 2.69301 Alpha virt. eigenvalues -- 2.71546 2.71546 2.77194 2.86596 2.86596 Alpha virt. eigenvalues -- 2.90054 2.94825 3.33362 3.43457 3.43457 Alpha virt. eigenvalues -- 3.56972 3.56972 3.64796 3.73081 3.73081 Alpha virt. eigenvalues -- 3.93093 3.93093 4.08230 4.08230 4.24663 Alpha virt. eigenvalues -- 4.29768 4.37414 4.37414 4.43331 4.52388 Alpha virt. eigenvalues -- 4.52388 4.55113 4.64205 4.64205 4.74389 Alpha virt. eigenvalues -- 4.74389 4.80641 4.94321 4.95522 4.98375 Alpha virt. eigenvalues -- 4.98375 4.99356 5.05134 5.05134 5.17672 Alpha virt. eigenvalues -- 5.17672 5.24800 5.27143 5.27143 5.30127 Alpha virt. eigenvalues -- 5.47865 5.47865 5.51966 5.58451 5.80710 Alpha virt. eigenvalues -- 5.80710 5.92118 5.98603 5.98603 6.14591 Alpha virt. eigenvalues -- 6.18665 6.20051 6.20051 6.28187 6.56452 Alpha virt. eigenvalues -- 6.59572 6.59572 6.61698 6.93797 6.93797 Alpha virt. eigenvalues -- 6.95993 6.95993 7.14656 7.14656 7.38448 Alpha virt. eigenvalues -- 7.44360 7.46950 7.46950 8.02817 8.02817 Alpha virt. eigenvalues -- 8.15764 8.50319 8.50319 8.56901 8.56901 Alpha virt. eigenvalues -- 8.69211 8.94717 9.05314 9.05314 10.98775 Alpha virt. eigenvalues -- 10.98775 11.11638 11.11638 11.11682 11.45050 Alpha virt. eigenvalues -- 11.54136 11.91831 11.91831 11.93247 12.10863 Alpha virt. eigenvalues -- 12.10863 12.50084 12.55434 12.55434 12.62665 Alpha virt. eigenvalues -- 12.64239 12.64239 12.67431 12.67431 12.71009 Alpha virt. eigenvalues -- 12.76369 12.76369 12.77835 12.79805 12.95010 Alpha virt. eigenvalues -- 12.95010 13.18240 13.18240 13.26171 13.31804 Alpha virt. eigenvalues -- 13.35418 13.36779 13.42382 13.42382 13.57610 Alpha virt. eigenvalues -- 13.57610 13.63855 13.64793 13.68829 13.68829 Alpha virt. eigenvalues -- 13.78055 13.78055 13.82978 13.84989 13.84989 Alpha virt. eigenvalues -- 13.87981 13.98999 13.98999 14.07417 14.11583 Alpha virt. eigenvalues -- 14.11583 14.24801 14.24801 14.42993 14.52891 Alpha virt. eigenvalues -- 14.67409 14.67409 14.74432 14.75686 14.75686 Alpha virt. eigenvalues -- 14.95047 14.95047 14.97234 14.97247 15.02829 Alpha virt. eigenvalues -- 15.02829 15.38029 15.59184 15.59184 15.88742 Alpha virt. eigenvalues -- 16.03855 16.03855 16.23470 16.38063 16.38063 Alpha virt. eigenvalues -- 16.49597 16.73807 16.74272 16.74272 16.94602 Alpha virt. eigenvalues -- 16.94602 16.98611 16.98611 17.10201 17.19573 Alpha virt. eigenvalues -- 17.19573 17.21685 17.37612 17.37612 17.48753 Alpha virt. eigenvalues -- 17.74559 17.74559 17.99884 18.01837 18.01837 Alpha virt. eigenvalues -- 18.40468 18.63961 18.63961 20.68229 20.68229 Alpha virt. eigenvalues -- 20.68915 20.80697 21.20264 21.20264 21.24951 Alpha virt. eigenvalues -- 21.98598 21.98598 22.51399 23.59589 23.59589 Alpha virt. eigenvalues -- 54.07320 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -15.54182 -1.14134 -0.62443 -0.62443 -0.43312 1 1 N 1S 0.56730 -0.10743 0.00000 0.00000 -0.03489 2 2S -0.42463 0.18292 0.00000 0.00000 0.06282 3 3S 0.07117 -0.00857 0.00000 0.00000 0.00146 4 4S 0.00057 0.28837 0.00000 0.00000 0.10182 5 5S 0.00385 0.39023 0.00000 0.00000 0.11104 6 6S 0.00125 0.12017 0.00000 0.00000 -0.03583 7 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147 3 H 1S 0.00006 0.02136 -0.01977 0.03425 -0.01021 148 2S -0.00004 0.04799 -0.04686 0.08117 -0.02682 149 3S -0.00065 0.08495 -0.08676 0.15027 -0.04502 150 4S -0.00047 0.03362 -0.07915 0.13708 0.04956 151 5S -0.00001 0.00121 -0.01555 0.02694 -0.00534 152 6PX -0.00001 -0.00109 0.00093 -0.00088 0.00044 153 6PY 0.00001 0.00063 0.00019 0.00093 -0.00025 154 6PZ 0.00000 0.00044 -0.00044 0.00076 0.00080 155 7PX 0.00003 -0.00379 0.00293 -0.00238 0.00267 156 7PY -0.00002 0.00219 0.00100 0.00293 -0.00154 157 7PZ -0.00002 0.00143 -0.00133 0.00230 0.00264 158 8PX 0.00017 -0.01220 0.00927 -0.00647 0.00170 159 8PY -0.00010 0.00705 0.00423 0.00927 -0.00098 160 8PZ 0.00010 0.00520 -0.00417 0.00723 0.01330 161 9PX 0.00017 -0.00514 0.01019 -0.00529 -0.02237 162 9PY -0.00010 0.00297 0.00648 0.01019 0.01292 163 9PZ -0.00003 0.00074 -0.00206 0.00356 0.02506 164 10D 0 0.00000 -0.00014 0.00006 -0.00010 0.00040 165 10D+1 0.00001 -0.00015 0.00030 -0.00035 -0.00017 166 10D-1 -0.00001 0.00009 -0.00001 0.00030 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186 14F 0 -0.00004 -0.00034 0.00027 -0.00047 -0.00046 187 14F+1 -0.00003 0.00000 -0.00017 0.00011 -0.00021 188 14F-1 0.00002 0.00000 -0.00008 -0.00017 0.00012 189 14F+2 0.00003 0.00024 -0.00021 0.00027 0.00032 190 14F-2 -0.00006 -0.00041 0.00027 -0.00052 -0.00056 191 14F+3 0.00000 0.00000 0.00023 0.00013 0.00000 192 14F-3 0.00003 0.00031 -0.00028 0.00048 0.00100 193 15G 0 0.00000 -0.00001 0.00002 -0.00003 -0.00005 194 15G+1 0.00001 0.00005 -0.00005 0.00008 0.00003 195 15G-1 -0.00001 -0.00003 0.00001 -0.00005 -0.00002 196 15G+2 0.00000 0.00001 0.00001 0.00000 0.00003 197 15G-2 0.00000 -0.00001 0.00000 0.00000 -0.00005 198 15G+3 0.00000 0.00000 0.00002 0.00001 0.00000 199 15G-3 0.00001 0.00006 -0.00005 0.00008 0.00007 200 15G+4 0.00000 -0.00002 -0.00001 -0.00005 -0.00002 201 15G-4 -0.00001 -0.00004 0.00005 -0.00005 -0.00004 202 4 H 1S 0.00006 0.02136 -0.01977 -0.03425 -0.01021 203 2S -0.00004 0.04799 -0.04686 -0.08117 -0.02682 204 3S -0.00065 0.08495 -0.08676 -0.15027 -0.04502 205 4S 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0.00007 0.00000 74 20G-1 0.00014 0.00007 0.00007 0.00000 75 20G+2 0.00000 0.00000 0.00000 0.00000 76 20G-2 0.00000 0.00000 0.00000 0.00000 77 20G+3 0.00000 0.00000 0.00000 0.00000 78 20G-3 0.00021 0.00010 0.00010 0.00000 79 20G+4 0.00017 0.00008 0.00008 0.00000 80 20G-4 0.00017 0.00008 0.00008 0.00000 81 21H 0 0.00000 0.00000 0.00000 0.00000 82 21H+1 0.00000 0.00000 0.00000 0.00000 83 21H-1 0.00000 0.00000 0.00000 0.00000 84 21H+2 0.00000 0.00000 0.00000 0.00000 85 21H-2 0.00000 0.00000 0.00000 0.00000 86 21H+3 0.00000 0.00000 0.00000 0.00000 87 21H-3 0.00000 0.00000 0.00000 0.00000 88 21H+4 0.00002 0.00001 0.00001 0.00000 89 21H-4 0.00002 0.00001 0.00001 0.00000 90 21H+5 0.00000 0.00000 0.00000 0.00000 91 21H-5 0.00000 0.00000 0.00000 0.00000 92 2 H 1S 0.03575 0.01787 0.01787 0.00000 93 2S 0.15021 0.07511 0.07511 0.00000 94 3S 0.33412 0.16706 0.16706 0.00000 95 4S 0.18681 0.09341 0.09341 0.00000 96 5S 0.01542 0.00771 0.00771 0.00000 97 6PX 0.00005 0.00003 0.00003 0.00000 98 6PY 0.00034 0.00017 0.00017 0.00000 99 6PZ 0.00015 0.00007 0.00007 0.00000 100 7PX 0.00060 0.00030 0.00030 0.00000 101 7PY 0.00291 0.00146 0.00146 0.00000 102 7PZ 0.00129 0.00065 0.00065 0.00000 103 8PX 0.00534 0.00267 0.00267 0.00000 104 8PY 0.01304 0.00652 0.00652 0.00000 105 8PZ 0.01177 0.00588 0.00588 0.00000 106 9PX 0.01157 0.00579 0.00579 0.00000 107 9PY 0.00000 0.00000 0.00000 0.00000 108 9PZ 0.02710 0.01355 0.01355 0.00000 109 10D 0 0.00003 0.00002 0.00002 0.00000 110 10D+1 0.00000 0.00000 0.00000 0.00000 111 10D-1 0.00007 0.00003 0.00003 0.00000 112 10D+2 0.00006 0.00003 0.00003 0.00000 113 10D-2 0.00004 0.00002 0.00002 0.00000 114 11D 0 0.00027 0.00014 0.00014 0.00000 115 11D+1 0.00001 0.00001 0.00001 0.00000 116 11D-1 0.00076 0.00038 0.00038 0.00000 117 11D+2 0.00053 0.00027 0.00027 0.00000 118 11D-2 0.00036 0.00018 0.00018 0.00000 119 12D 0 0.00036 0.00018 0.00018 0.00000 120 12D+1 0.00015 0.00007 0.00007 0.00000 121 12D-1 0.00476 0.00238 0.00238 0.00000 122 12D+2 -0.00022 -0.00011 -0.00011 0.00000 123 12D-2 0.00274 0.00137 0.00137 0.00000 124 13F 0 0.00001 0.00000 0.00000 0.00000 125 13F+1 0.00000 0.00000 0.00000 0.00000 126 13F-1 0.00002 0.00001 0.00001 0.00000 127 13F+2 0.00002 0.00001 0.00001 0.00000 128 13F-2 0.00000 0.00000 0.00000 0.00000 129 13F+3 0.00001 0.00001 0.00001 0.00000 130 13F-3 0.00002 0.00001 0.00001 0.00000 131 14F 0 0.00009 0.00004 0.00004 0.00000 132 14F+1 0.00001 0.00001 0.00001 0.00000 133 14F-1 0.00006 0.00003 0.00003 0.00000 134 14F+2 0.00024 0.00012 0.00012 0.00000 135 14F-2 0.00001 0.00001 0.00001 0.00000 136 14F+3 0.00012 0.00006 0.00006 0.00000 137 14F-3 -0.00010 -0.00005 -0.00005 0.00000 138 15G 0 0.00000 0.00000 0.00000 0.00000 139 15G+1 0.00000 0.00000 0.00000 0.00000 140 15G-1 0.00000 0.00000 0.00000 0.00000 141 15G+2 0.00000 0.00000 0.00000 0.00000 142 15G-2 0.00000 0.00000 0.00000 0.00000 143 15G+3 0.00000 0.00000 0.00000 0.00000 144 15G-3 0.00001 0.00000 0.00000 0.00000 145 15G+4 0.00000 0.00000 0.00000 0.00000 146 15G-4 0.00000 0.00000 0.00000 0.00000 147 3 H 1S 0.03575 0.01787 0.01787 0.00000 148 2S 0.15021 0.07511 0.07511 0.00000 149 3S 0.33412 0.16706 0.16706 0.00000 150 4S 0.18681 0.09341 0.09341 0.00000 151 5S 0.01542 0.00771 0.00771 0.00000 152 6PX 0.00027 0.00013 0.00013 0.00000 153 6PY 0.00013 0.00006 0.00006 0.00000 154 6PZ 0.00015 0.00007 0.00007 0.00000 155 7PX 0.00233 0.00117 0.00117 0.00000 156 7PY 0.00118 0.00059 0.00059 0.00000 157 7PZ 0.00129 0.00065 0.00065 0.00000 158 8PX 0.01112 0.00556 0.00556 0.00000 159 8PY 0.00726 0.00363 0.00363 0.00000 160 8PZ 0.01177 0.00588 0.00588 0.00000 161 9PX 0.00289 0.00145 0.00145 0.00000 162 9PY 0.00868 0.00434 0.00434 0.00000 163 9PZ 0.02710 0.01355 0.01355 0.00000 164 10D 0 0.00003 0.00002 0.00002 0.00000 165 10D+1 0.00005 0.00003 0.00003 0.00000 166 10D-1 0.00002 0.00001 0.00001 0.00000 167 10D+2 0.00005 0.00002 0.00002 0.00000 168 10D-2 0.00006 0.00003 0.00003 0.00000 169 11D 0 0.00027 0.00014 0.00014 0.00000 170 11D+1 0.00057 0.00029 0.00029 0.00000 171 11D-1 0.00020 0.00010 0.00010 0.00000 172 11D+2 0.00040 0.00020 0.00020 0.00000 173 11D-2 0.00049 0.00024 0.00024 0.00000 174 12D 0 0.00036 0.00018 0.00018 0.00000 175 12D+1 0.00360 0.00180 0.00180 0.00000 176 12D-1 0.00130 0.00065 0.00065 0.00000 177 12D+2 0.00200 0.00100 0.00100 0.00000 178 12D-2 0.00052 0.00026 0.00026 0.00000 179 13F 0 0.00001 0.00000 0.00000 0.00000 180 13F+1 0.00002 0.00001 0.00001 0.00000 181 13F-1 0.00001 0.00000 0.00000 0.00000 182 13F+2 0.00001 0.00000 0.00000 0.00000 183 13F-2 0.00002 0.00001 0.00001 0.00000 184 13F+3 0.00001 0.00001 0.00001 0.00000 185 13F-3 0.00002 0.00001 0.00001 0.00000 186 14F 0 0.00009 0.00004 0.00004 0.00000 187 14F+1 0.00005 0.00002 0.00002 0.00000 188 14F-1 0.00002 0.00001 0.00001 0.00000 189 14F+2 0.00007 0.00003 0.00003 0.00000 190 14F-2 0.00018 0.00009 0.00009 0.00000 191 14F+3 0.00012 0.00006 0.00006 0.00000 192 14F-3 -0.00010 -0.00005 -0.00005 0.00000 193 15G 0 0.00000 0.00000 0.00000 0.00000 194 15G+1 0.00000 0.00000 0.00000 0.00000 195 15G-1 0.00000 0.00000 0.00000 0.00000 196 15G+2 0.00000 0.00000 0.00000 0.00000 197 15G-2 0.00000 0.00000 0.00000 0.00000 198 15G+3 0.00000 0.00000 0.00000 0.00000 199 15G-3 0.00001 0.00000 0.00000 0.00000 200 15G+4 0.00000 0.00000 0.00000 0.00000 201 15G-4 0.00000 0.00000 0.00000 0.00000 202 4 H 1S 0.03575 0.01787 0.01787 0.00000 203 2S 0.15021 0.07511 0.07511 0.00000 204 3S 0.33412 0.16706 0.16706 0.00000 205 4S 0.18681 0.09341 0.09341 0.00000 206 5S 0.01542 0.00771 0.00771 0.00000 207 6PX 0.00027 0.00013 0.00013 0.00000 208 6PY 0.00013 0.00006 0.00006 0.00000 209 6PZ 0.00015 0.00007 0.00007 0.00000 210 7PX 0.00233 0.00117 0.00117 0.00000 211 7PY 0.00118 0.00059 0.00059 0.00000 212 7PZ 0.00129 0.00065 0.00065 0.00000 213 8PX 0.01112 0.00556 0.00556 0.00000 214 8PY 0.00726 0.00363 0.00363 0.00000 215 8PZ 0.01177 0.00588 0.00588 0.00000 216 9PX 0.00289 0.00145 0.00145 0.00000 217 9PY 0.00868 0.00434 0.00434 0.00000 218 9PZ 0.02710 0.01355 0.01355 0.00000 219 10D 0 0.00003 0.00002 0.00002 0.00000 220 10D+1 0.00005 0.00003 0.00003 0.00000 221 10D-1 0.00002 0.00001 0.00001 0.00000 222 10D+2 0.00005 0.00002 0.00002 0.00000 223 10D-2 0.00006 0.00003 0.00003 0.00000 224 11D 0 0.00027 0.00014 0.00014 0.00000 225 11D+1 0.00057 0.00029 0.00029 0.00000 226 11D-1 0.00020 0.00010 0.00010 0.00000 227 11D+2 0.00040 0.00020 0.00020 0.00000 228 11D-2 0.00049 0.00024 0.00024 0.00000 229 12D 0 0.00036 0.00018 0.00018 0.00000 230 12D+1 0.00360 0.00180 0.00180 0.00000 231 12D-1 0.00130 0.00065 0.00065 0.00000 232 12D+2 0.00200 0.00100 0.00100 0.00000 233 12D-2 0.00052 0.00026 0.00026 0.00000 234 13F 0 0.00001 0.00000 0.00000 0.00000 235 13F+1 0.00002 0.00001 0.00001 0.00000 236 13F-1 0.00001 0.00000 0.00000 0.00000 237 13F+2 0.00001 0.00000 0.00000 0.00000 238 13F-2 0.00002 0.00001 0.00001 0.00000 239 13F+3 0.00001 0.00001 0.00001 0.00000 240 13F-3 0.00002 0.00001 0.00001 0.00000 241 14F 0 0.00009 0.00004 0.00004 0.00000 242 14F+1 0.00005 0.00002 0.00002 0.00000 243 14F-1 0.00002 0.00001 0.00001 0.00000 244 14F+2 0.00007 0.00003 0.00003 0.00000 245 14F-2 0.00018 0.00009 0.00009 0.00000 246 14F+3 0.00012 0.00006 0.00006 0.00000 247 14F-3 -0.00010 -0.00005 -0.00005 0.00000 248 15G 0 0.00000 0.00000 0.00000 0.00000 249 15G+1 0.00000 0.00000 0.00000 0.00000 250 15G-1 0.00000 0.00000 0.00000 0.00000 251 15G+2 0.00000 0.00000 0.00000 0.00000 252 15G-2 0.00000 0.00000 0.00000 0.00000 253 15G+3 0.00000 0.00000 0.00000 0.00000 254 15G-3 0.00001 0.00000 0.00000 0.00000 255 15G+4 0.00000 0.00000 0.00000 0.00000 256 15G-4 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.299601 0.426521 0.426521 0.426521 2 H 0.426521 0.444387 -0.031982 -0.031982 3 H 0.426521 -0.031982 0.444387 -0.031982 4 H 0.426521 -0.031982 -0.031982 0.444387 Atomic-Atomic Spin Densities. 1 2 3 4 1 N 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 N -0.579165 0.000000 2 H 0.193055 0.000000 3 H 0.193055 0.000000 4 H 0.193055 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 Electronic spatial extent (au): = 26.6773 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6866 Tot= 1.6866 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2464 YY= -6.2464 ZZ= -9.1772 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9769 YY= 0.9769 ZZ= -1.9539 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9402 ZZZ= -1.4800 XYY= 0.0000 XXY= -0.9402 XXZ= -0.9397 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9397 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.9179 YYYY= -9.9179 ZZZZ= -12.0057 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3868 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.3060 XXZZ= -3.7378 YYZZ= -3.7378 XXYZ= 0.3868 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.190567219859D+01 E-N=-1.556690269007D+02 KE= 5.613969708360D+01 Symmetry A' KE= 5.353024285903D+01 Symmetry A" KE= 2.609454224571D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -15.541817 22.124651 2 (A1)--O -1.141337 1.778778 3 (E)--O -0.624431 1.304727 4 (E)--O -0.624431 1.304727 5 (A1)--O -0.433119 1.556965 6 (A1)--V 0.091912 0.290100 7 (E)--V 0.143172 0.268292 8 (E)--V 0.143172 0.268292 9 (A1)--V 0.261683 0.486264 10 (E)--V 0.282982 0.367084 11 (E)--V 0.282982 0.367084 12 (A1)--V 0.426955 0.880886 13 (E)--V 0.459604 0.634993 14 (E)--V 0.459604 0.634993 15 (A1)--V 0.467974 0.861250 16 (E)--V 0.489113 1.123889 17 (E)--V 0.489113 1.123889 18 (A1)--V 0.688754 0.953455 19 (E)--V 0.712246 0.870856 20 (E)--V 0.712246 0.870856 21 (A2)--V 0.716522 0.775355 22 (E)--V 0.804146 0.927734 23 (E)--V 0.804146 0.927734 24 (E)--V 0.883523 1.004393 25 (E)--V 0.883523 1.004393 26 (A1)--V 0.886372 1.120543 27 (A1)--V 0.983719 1.211199 28 (E)--V 1.026585 1.173576 29 (E)--V 1.026585 1.173576 30 (A1)--V 1.157669 2.212261 31 (E)--V 1.242570 2.260788 32 (E)--V 1.242570 2.260788 33 (A1)--V 1.323263 1.925116 34 (E)--V 1.519490 1.876207 35 (E)--V 1.519490 1.876207 36 (A1)--V 1.640324 2.020115 37 (A2)--V 1.707165 1.859386 38 (E)--V 1.777352 1.974781 39 (E)--V 1.777352 1.974781 40 (E)--V 1.787852 1.900329 41 (E)--V 1.787852 1.900329 42 (A2)--V 1.835365 1.958839 43 (E)--V 1.883016 2.026793 44 (E)--V 1.883016 2.026793 45 (A1)--V 1.910488 2.116379 46 (E)--V 1.958865 2.152087 47 (E)--V 1.958865 2.152087 48 (E)--V 2.022850 2.203526 49 (E)--V 2.022850 2.203526 50 (A1)--V 2.053096 2.534935 51 (E)--V 2.153825 2.474965 52 (E)--V 2.153825 2.474965 53 (A1)--V 2.194971 2.783160 54 (A1)--V 2.280768 2.454779 55 (E)--V 2.404171 2.664469 56 (E)--V 2.404171 2.664469 57 (A2)--V 2.576060 2.724854 58 (E)--V 2.603395 2.810156 59 (E)--V 2.603395 2.810156 60 (A1)--V 2.693011 2.937034 61 (E)--V 2.715463 3.059874 62 (E)--V 2.715463 3.059874 63 (A1)--V 2.771938 4.002576 64 (E)--V 2.865965 3.749116 65 (E)--V 2.865965 3.749116 66 (A1)--V 2.900538 3.778127 67 (A2)--V 2.948247 3.081697 68 (A1)--V 3.333617 3.865471 69 (E)--V 3.434572 3.891531 70 (E)--V 3.434572 3.891531 71 (E)--V 3.569722 4.468009 72 (E)--V 3.569722 4.468009 73 (A1)--V 3.647959 4.667619 74 (E)--V 3.730809 4.067838 75 (E)--V 3.730809 4.067838 76 (E)--V 3.930930 4.521905 77 (E)--V 3.930930 4.521905 78 (E)--V 4.082300 4.232650 79 (E)--V 4.082300 4.232650 80 (A1)--V 4.246634 4.801856 81 (A2)--V 4.297676 4.434366 82 (E)--V 4.374135 4.666600 83 (E)--V 4.374135 4.666600 84 (A1)--V 4.433311 5.224165 85 (E)--V 4.523883 4.882115 86 (E)--V 4.523883 4.882115 87 (A2)--V 4.551130 4.872918 88 (E)--V 4.642054 4.965562 89 (E)--V 4.642054 4.965562 90 (E)--V 4.743888 4.987676 91 (E)--V 4.743888 4.987676 92 (A1)--V 4.806411 5.077140 93 (A1)--V 4.943208 5.186897 94 (A1)--V 4.955220 5.294398 95 (E)--V 4.983747 5.672364 96 (E)--V 4.983747 5.672364 97 (A2)--V 4.993556 5.256482 98 (E)--V 5.051335 5.261654 99 (E)--V 5.051335 5.261654 100 (E)--V 5.176725 5.461164 101 (E)--V 5.176725 5.461164 102 (A2)--V 5.248004 5.596735 103 (E)--V 5.271434 5.824366 104 (E)--V 5.271434 5.824366 105 (A1)--V 5.301274 6.198854 106 (E)--V 5.478652 6.167250 107 (E)--V 5.478652 6.167250 108 (A2)--V 5.519662 5.703567 109 (A1)--V 5.584511 6.089905 110 (E)--V 5.807096 6.225500 111 (E)--V 5.807096 6.225500 112 (A1)--V 5.921177 7.061074 113 (E)--V 5.986034 6.818724 114 (E)--V 5.986034 6.818724 115 (A1)--V 6.145908 6.744995 116 (A2)--V 6.186648 6.525354 117 (E)--V 6.200505 6.746181 118 (E)--V 6.200505 6.746181 119 (A1)--V 6.281874 8.635519 120 (A1)--V 6.564519 7.080750 121 (E)--V 6.595717 6.980660 122 (E)--V 6.595717 6.980660 123 (A1)--V 6.616983 7.051140 124 (E)--V 6.937969 7.688109 125 (E)--V 6.937969 7.688109 126 (E)--V 6.959932 7.983374 127 (E)--V 6.959932 7.983374 128 (E)--V 7.146565 7.683281 129 (E)--V 7.146565 7.683281 130 (A1)--V 7.384484 9.003013 131 (A2)--V 7.443605 7.872549 132 (E)--V 7.469499 8.260840 133 (E)--V 7.469499 8.260840 134 (E)--V 8.028166 9.243206 135 (E)--V 8.028166 9.243206 136 (A1)--V 8.157642 9.053504 137 (E)--V 8.503186 9.593946 138 (E)--V 8.503186 9.593946 139 (E)--V 8.569005 9.265377 140 (E)--V 8.569005 9.265377 141 (A2)--V 8.692107 9.460037 142 (A1)--V 8.947173 10.153225 143 (E)--V 9.053138 10.144847 144 (E)--V 9.053138 10.144847 145 (E)--V 10.987750 11.609344 146 (E)--V 10.987750 11.609344 147 (E)--V 11.116376 11.869067 148 (E)--V 11.116376 11.869067 149 (A1)--V 11.116819 17.036419 150 (A2)--V 11.450497 12.102164 151 (A1)--V 11.541363 12.272608 152 (E)--V 11.918307 12.852767 153 (E)--V 11.918307 12.852767 154 (A1)--V 11.932468 13.551217 155 (E)--V 12.108628 14.242527 156 (E)--V 12.108628 14.242527 157 (A1)--V 12.500836 13.602034 158 (E)--V 12.554344 13.009334 159 (E)--V 12.554344 13.009334 160 (A2)--V 12.626654 13.011068 161 (E)--V 12.642392 13.192005 162 (E)--V 12.642392 13.192005 163 (E)--V 12.674311 13.382672 164 (E)--V 12.674311 13.382672 165 (A1)--V 12.710091 13.261462 166 (E)--V 12.763693 14.415501 167 (E)--V 12.763693 14.415501 168 (A1)--V 12.778346 13.433163 169 (A2)--V 12.798051 13.200182 170 (E)--V 12.950095 13.789806 171 (E)--V 12.950095 13.789806 172 (E)--V 13.182397 13.989471 173 (E)--V 13.182397 13.989471 174 (A2)--V 13.261706 13.669918 175 (A1)--V 13.318042 14.460188 176 (A2)--V 13.354183 14.140709 177 (A1)--V 13.367790 16.971204 178 (E)--V 13.423817 14.010154 179 (E)--V 13.423817 14.010154 180 (E)--V 13.576098 14.185591 181 (E)--V 13.576098 14.185591 182 (A1)--V 13.638553 14.292169 183 (A2)--V 13.647926 14.242420 184 (E)--V 13.688293 14.832236 185 (E)--V 13.688293 14.832236 186 (E)--V 13.780548 14.604631 187 (E)--V 13.780548 14.604631 188 (A1)--V 13.829779 14.716337 189 (E)--V 13.849893 14.517526 190 (E)--V 13.849893 14.517526 191 (A2)--V 13.879811 14.529394 192 (E)--V 13.989994 15.003235 193 (E)--V 13.989994 15.003235 194 (A1)--V 14.074166 15.065851 195 (E)--V 14.115831 14.797170 196 (E)--V 14.115831 14.797170 197 (E)--V 14.248012 15.404973 198 (E)--V 14.248012 15.404973 199 (A1)--V 14.429935 16.116975 200 (A1)--V 14.528913 16.381912 201 (E)--V 14.674093 15.418857 202 (E)--V 14.674093 15.418857 203 (A2)--V 14.744324 15.397290 204 (E)--V 14.756858 15.937064 205 (E)--V 14.756858 15.937064 206 (E)--V 14.950466 15.790273 207 (E)--V 14.950466 15.790273 208 (A2)--V 14.972341 15.871859 209 (A1)--V 14.972474 16.382054 210 (E)--V 15.028287 16.911349 211 (E)--V 15.028287 16.911349 212 (A1)--V 15.380293 18.046427 213 (E)--V 15.591839 16.549882 214 (E)--V 15.591839 16.549882 215 (A1)--V 15.887421 17.530405 216 (E)--V 16.038550 17.818349 217 (E)--V 16.038550 17.818349 218 (A1)--V 16.234704 18.014245 219 (E)--V 16.380633 18.282306 220 (E)--V 16.380633 18.282306 221 (A1)--V 16.495972 17.692512 222 (A2)--V 16.738075 18.759764 223 (E)--V 16.742721 18.540848 224 (E)--V 16.742721 18.540848 225 (E)--V 16.946019 18.479632 226 (E)--V 16.946019 18.479632 227 (E)--V 16.986109 18.561641 228 (E)--V 16.986109 18.561641 229 (A1)--V 17.102010 18.300890 230 (E)--V 17.195728 18.293045 231 (E)--V 17.195728 18.293045 232 (A1)--V 17.216848 18.847173 233 (E)--V 17.376125 18.563664 234 (E)--V 17.376125 18.563664 235 (A2)--V 17.487531 18.284553 236 (E)--V 17.745591 19.482065 237 (E)--V 17.745591 19.482065 238 (A1)--V 17.998844 21.256613 239 (E)--V 18.018370 20.507755 240 (E)--V 18.018370 20.507755 241 (A2)--V 18.404681 19.627756 242 (E)--V 18.639613 21.206677 243 (E)--V 18.639613 21.206677 244 (E)--V 20.682287 22.090288 245 (E)--V 20.682287 22.090288 246 (A2)--V 20.689153 21.904299 247 (A1)--V 20.806965 22.919809 248 (E)--V 21.202637 23.748630 249 (E)--V 21.202637 23.748630 250 (A1)--V 21.249512 23.970918 251 (E)--V 21.985978 26.482878 252 (E)--V 21.985978 26.482878 253 (A1)--V 22.513995 25.999513 254 (E)--V 23.595886 26.865601 255 (E)--V 23.595886 26.865601 256 (A1)--V 54.073200 107.018998 Total kinetic energy from orbitals= 5.613969708360D+01 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 H(1) 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 -------------------------------------------------------- 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 -------------------------------------------------------- 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 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 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 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 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 10:56:37 2019, MaxMem= 13421772800 cpu: 22.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-5\SP\ROCCSD(T)-FC\CC-pV5Z\H3N1\LOOS\04-Apr-2019\0\\ #p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,1\N\X,1,1.\H,1,1.01719433 ,2,113.26166981\H,1,1.01719433,2,113.26166981,3,120.,0\H,1,1.01719433, 2,113.26166981,3,240.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-56.22 41278\MP2=-56.4824846\MP3=-56.4893083\PUHF=-56.2241278\PMP2-0=-56.4824 846\MP4SDQ=-56.4903717\CCSD=-56.4902038\CCSD(T)=-56.4993559\RMSD=2.280 e-09\PG=C03V [C3(N1),3SGV(H1)]\\@ DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 16 hours 19 minutes 11.9 seconds. File lengths (MBytes): RWF= 2292 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 10:56:37 2019.