Entering Gaussian System, Link 0=g09 Input=H4.gjf Output=H4.log Initial command: /apps/gaussian/g09_c01/g09/l1.exe /rds/general/user/jbettenc/home/teaching/SH6/Gau-32477.inp -scrdir=/rds/general/user/jbettenc/home/teaching/SH6/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 32478. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 2-Nov-2021 ****************************************** %chk=H4.chk ------------------------ #p pop=full huckel nosym ------------------------ 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=26,6=4,11=9,16=1,25=1,30=1/1; 4/20=14,24=1/2; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Tue Nov 2 23:05:46 2021, MaxMem= 0 cpu: 0.0 (Enter /apps/gaussian/g09_c01/g09/l101.exe) ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 0. 1.31 0. H -1.31 0. 0. H 0. -1.31 0. H 1.31 0. 0. NAtoms= 4 NQM= 0 NQMF= 0 NMMI= 4 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= 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Tue Nov 2 23:05:46 2021, MaxMem= 33554432 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.310000 0.000000 2 1 0 -1.310000 0.000000 0.000000 3 1 0 0.000000 -1.310000 0.000000 4 1 0 1.310000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 1.852620 0.000000 3 H 2.620000 1.852620 0.000000 4 H 1.852620 2.620000 1.852620 0.000000 Symmetry turned off by external request. Stoichiometry H4 Framework group D4H[2C2'(H.H)] Deg. of freedom 1 Full point group D4H NOp 16 Rotational constants (GHZ): 146.1030895 146.1030895 73.0515447 Leave Link 202 at Tue Nov 2 23:05:46 2021, MaxMem= 33554432 cpu: 0.0 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Standard basis: Coreless (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 4 basis functions, 12 primitive gaussians, 4 cartesian basis functions 2 alpha electrons 2 beta electrons nuclear repulsion energy 1.5465009347 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 NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Leave Link 301 at Tue Nov 2 23:05:47 2021, MaxMem= 33554432 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l402.exe) RHF-Huckel (Hoffmann) calculation of energy. MO and density RWFs will be updated. MinBas: ITypMB=3 Store=F. MinBas: ITypMB=3 Store=T. Entering OneElI... Overlap between basis sets. Requested accuracy = 0.1000D-12 PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. PRISM was handed 32801401 working-precision words and 16 shell-pairs IPart= 0 NShTot= 16 NBatch= 2 AvBLen= 8.0 PrSmSu: NxtVal= 2. CnvPC2: ToCart=F DoDens=F IPureD=0 IPureF=0. Huckel eigenvalues -- -0.585 -0.488 -0.488 -0.387 Energy= -2.14513339 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Tue Nov 2 23:05:47 2021, MaxMem= 33554432 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -0.58465 -0.48791 Alpha virt. eigenvalues -- -0.48791 -0.38705 Molecular Orbital Coefficients: 1 2 3 4 O O V V Eigenvalues -- -0.58465 -0.48791 -0.48791 -0.38705 1 1 H 1S 0.43977 -0.09064 0.71248 0.57026 2 2 H 1S 0.43977 0.71248 0.09064 -0.57026 3 3 H 1S 0.43977 0.09064 -0.71248 0.57026 4 4 H 1S 0.43977 -0.71248 -0.09064 -0.57026 Density Matrix: 1 2 3 4 1 1 H 1S 0.40323 2 2 H 1S 0.25764 1.40206 3 3 H 1S 0.37037 0.51597 0.40323 4 4 H 1S 0.51597 -0.62846 0.25764 1.40206 Full Mulliken population analysis: 1 2 3 4 1 1 H 1S 0.40323 2 2 H 1S 0.03374 1.40206 3 3 H 1S 0.01138 0.06758 0.40323 4 4 H 1S 0.06758 -0.01930 0.03374 1.40206 Gross orbital populations: 1 1 1 H 1S 0.51593 2 2 H 1S 1.48407 3 3 H 1S 0.51593 4 4 H 1S 1.48407 Condensed to atoms (all electrons): 1 2 3 4 1 H 0.403234 0.033742 0.011376 0.067575 2 H 0.033742 1.402058 0.067575 -0.019304 3 H 0.011376 0.067575 0.403234 0.033742 4 H 0.067575 -0.019304 0.033742 1.402058 Mulliken atomic charges: 1 1 H 0.484072 2 H -0.484072 3 H 0.484072 4 H -0.484072 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Leave Link 601 at Tue Nov 2 23:05:48 2021, MaxMem= 33554432 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l9999.exe) 1\1\GINC-LOGIN-4\SP\RHuckel\ZDO\H4\JBETTENC\02-Nov-2021\0\\#p pop=full huckel nosym\\Title Card Required\\0,1\H,0,0.,1.3100001,0.\H,0,-1.310 0001,0.,0.\H,0,0.,-1.3100001,0.\H,0,1.3100001,0.,0.\\Version=EM64L-G09 RevC.01\HF=-2.1451334\RMSD=0.000e+00\Dipole=0.,0.,0.\PG=D04H [2C2'(H1. H1)]\\@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 0 minutes 0.7 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 2 23:05:48 2021.