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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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 08-Dec-2009 ****************************************** %chk=C:\Documents and Settings\lo07\Desktop\mini project\eclipsed_ab.chk ---------------------------------- # b3lyp/6-31g(d) geom=connectivity ---------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ----------- eclipsed ab ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.39307 -0.86663 1.09884 H -0.94706 0.09291 1.09884 H 0.55399 0.77372 1.09884 H 0.66907 0.96328 -1.24193 H 0.49969 -1.06107 -1.24193 H -1.16876 0.09779 -1.24193 B 0. 0. -0.93744 N 0. 0. 0.73092 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.393068 -0.866631 1.098838 2 1 0 -0.947058 0.092909 1.098838 3 1 0 0.553990 0.773722 1.098838 4 1 0 0.669073 0.963282 -1.241926 5 1 0 0.499690 -1.061075 -1.241926 6 1 0 -1.168763 0.097794 -1.241926 7 5 0 0.000000 0.000000 -0.937442 8 7 0 0.000000 0.000000 0.730924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.648227 0.000000 3 H 1.648228 1.648227 0.000000 4 H 2.983946 2.974660 2.351245 0.000000 5 H 2.351245 2.983946 2.974660 2.031430 0.000000 6 H 2.974661 2.351245 2.983946 2.031430 2.031431 7 B 2.247663 2.247662 2.247663 1.211726 1.211726 8 N 1.020251 1.020250 1.020251 2.295149 2.295149 6 7 8 6 H 0.000000 7 B 1.211726 0.000000 8 N 2.295149 1.668366 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 1 0 -0.866631 -0.393067 1.098838 2 1 0 0.092909 0.947058 1.098838 3 1 0 0.773722 -0.553991 1.098838 4 1 0 0.963282 -0.669073 -1.241926 5 1 0 -1.061075 -0.499690 -1.241926 6 1 0 0.097793 1.168763 -1.241926 7 5 0 0.000000 0.000000 -0.937442 8 7 0 0.000000 0.000000 0.730924 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2761144 17.4811530 17.4811530 Standard basis: 6-31G(d) (6D, 7F) There are 42 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4031543297 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 42 NBsUse= 42 1.00D-06 NBFU= 42 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=1352923. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2096773133 A.U. after 11 cycles Convg = 0.7512D-08 -V/T = 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41280 -6.67389 -0.94787 -0.54969 -0.54969 Alpha occ. eigenvalues -- -0.50359 -0.34618 -0.26554 -0.26554 Alpha virt. eigenvalues -- 0.02712 0.09768 0.09768 0.18858 0.22915 Alpha virt. eigenvalues -- 0.22915 0.24893 0.45782 0.45782 0.48521 Alpha virt. eigenvalues -- 0.67913 0.69448 0.69448 0.79234 0.84693 Alpha virt. eigenvalues -- 0.84693 0.88736 0.94755 0.94755 1.00804 Alpha virt. eigenvalues -- 1.28596 1.28596 1.46742 1.69763 1.83281 Alpha virt. eigenvalues -- 1.83281 1.84875 1.84875 2.33800 2.33800 Alpha virt. eigenvalues -- 2.38410 3.54618 3.78270 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.368828 -0.018387 -0.018387 0.002235 -0.003667 0.002167 2 H -0.018387 0.368828 -0.018387 0.002167 0.002235 -0.003667 3 H -0.018387 -0.018387 0.368828 -0.003667 0.002167 0.002235 4 H 0.002235 0.002167 -0.003667 0.734742 -0.019991 -0.019991 5 H -0.003667 0.002235 0.002167 -0.019991 0.734742 -0.019991 6 H 0.002167 -0.003667 0.002235 -0.019991 -0.019991 0.734742 7 B -0.012052 -0.012052 -0.012052 0.422049 0.422049 0.422049 8 N 0.311975 0.311975 0.311975 -0.029408 -0.029408 -0.029408 7 8 1 H -0.012052 0.311975 2 H -0.012052 0.311975 3 H -0.012052 0.311975 4 H 0.422049 -0.029408 5 H 0.422049 -0.029408 6 H 0.422049 -0.029408 7 B 3.669536 0.155501 8 N 0.155501 6.779222 Mulliken atomic charges: 1 1 H 0.367286 2 H 0.367286 3 H 0.367286 4 H -0.088136 5 H -0.088136 6 H -0.088136 7 B -0.055027 8 N -0.782423 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.319436 8 N 0.319436 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 118.1525 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.6844 Tot= 5.6844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5767 YY= -15.5767 ZZ= -16.2038 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2090 YY= 0.2090 ZZ= -0.4181 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1974 YYY= 0.5789 ZZZ= 18.6788 XYY= 0.1974 XXY= -0.5789 XXZ= 8.2543 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.2543 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.1416 YYYY= -34.1416 ZZZZ= -107.0250 XXXY= 0.0000 XXXZ= -0.4789 YYYX= 0.0000 YYYZ= 1.6572 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.3805 XXZZ= -23.5558 YYZZ= -23.5558 XXYZ= -1.6572 YYXZ= 0.4789 ZZXY= 0.0000 N-N= 4.040315432969D+01 E-N=-2.728600352703D+02 KE= 8.235687367809D+01 1|1|UNPC-CH-LAPTOP-23|SP|RB3LYP|6-31G(d)|B1H6N1|LO07|08-Dec-2009|0||# b3lyp/6-31g(d) geom=connectivity||eclipsed ab||0,1|H,0,0.39306752,-0.8 6663089,1.098838|H,0,-0.94705761,0.09290862,1.098838|H,0,0.55399008,0. 77372227,1.098838|H,0,0.66907297,0.96328162,-1.241926|H,0,0.49969035,- 1.06107463,-1.241926|H,0,-1.16876283,0.09779388,-1.241926|B,0,0.,0.,-0 .937442|N,0,0.,0.,0.730924||Version=IA32W-G09RevA.02|State=1-A|HF=-83. 2096773|RMSD=7.512e-009|Dipole=0.,0.,2.2364341|Quadrupole=0.1554147,0. 1554147,-0.3108294,0.,0.,0.|PG=C03 [C3(B1N1),X(H6)]||@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 14:41:35 2009.