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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: EM64W-G09RevC.01 23-Sep-2011 22-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\leb09\lab year 3\3rdyearcomplab\nh3_mo_lucyb.chk -------------------------------------------------------------------- # rhf/6-31g scrf=check guess=tcheck pop=(nbo,full) geom=connectivity -------------------------------------------------------------------- 1/38=1,40=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=1,16=1,25=1,30=1,70=2,116=1/1,2,3; 4/5=101/1; 5/5=2/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ----------- nh3 freq mo ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -0.56062 0.799 -0.01043 H -0.36257 -0.17239 -0.01053 H -0.36255 1.28478 0.83077 H -0.36267 1.28468 -0.85165 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.560622 0.799000 -0.010431 2 1 0 -0.362566 -0.172392 -0.010528 3 1 0 -0.362547 1.284777 0.830769 4 1 0 -0.362666 1.284675 -0.851649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.991377 0.000000 3 H 0.991377 1.682594 0.000000 4 H 0.991320 1.682418 1.682418 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.000009 -0.059409 2 1 0 0.841303 -0.485624 0.138625 3 1 0 -0.841291 -0.485644 0.138625 4 1 0 -0.000011 0.971332 0.138612 --------------------------------------------------------------------- Rotational constants (GHZ): 331.6671702 331.5806732 177.1470617 Standard basis: 6-31G (6D, 7F) There are 15 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.1531578298 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 No guess information found on chk file. Error termination via Lnk1e in C:\G09W\l401.exe at Tue Jan 22 18:10:59 2013. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1