Entering Link 1 = C:\G09W\l1.exe PID= 3980. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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. 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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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 07-Dec-2009 ****************************************** %chk=C:\Documents and Settings\sb807\My Documents\2.Computational Lab-Mod2\Part 3 - Mini project\SB807_NH3BH3_OPT(6-31G)_ECL_FREQ.chk --------------------------------------------------- # freq b3lyp/6-31g geom=connectivity pop=(full,nbo) --------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------- Eclipsed -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.01186 -0.5842 -1.2702 H 0. 1.16839 -1.2702 H -1.01186 -0.5842 -1.2702 H 0. 0.96185 1.0922 H -0.83299 -0.48093 1.0922 H 0.83299 -0.48093 1.0922 B 0. 0. -0.95482 N 0. 0. 0.7583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.011857 -0.584196 -1.270198 2 1 0 0.000000 1.168391 -1.270198 3 1 0 -1.011857 -0.584196 -1.270198 4 1 0 0.000000 0.961851 1.092203 5 1 0 -0.832987 -0.480925 1.092203 6 1 0 0.832987 -0.480925 1.092203 7 5 0 0.000000 0.000000 -0.954819 8 7 0 0.000000 0.000000 0.758297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.023713 0.000000 3 H 2.023713 2.023713 0.000000 4 H 2.999175 2.371412 2.999175 0.000000 5 H 2.999175 2.999175 2.371412 1.665975 0.000000 6 H 2.371412 2.999175 2.999175 1.665975 1.665975 7 B 1.210208 1.210208 1.210208 2.261738 2.261738 8 N 2.340925 2.340925 2.340925 1.018160 1.018160 6 7 8 6 H 0.000000 7 B 2.261738 0.000000 8 N 1.018160 1.713116 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 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 1 0 1.011857 -0.584196 -1.270198 2 1 0 0.000000 1.168391 -1.270198 3 1 0 -1.011857 -0.584196 -1.270198 4 1 0 0.000000 0.961851 1.092203 5 1 0 -0.832987 -0.480925 1.092203 6 1 0 0.832987 -0.480925 1.092203 7 5 0 0.000000 0.000000 -0.954819 8 7 0 0.000000 0.000000 0.758297 --------------------------------------------------------------------- Rotational constants (GHZ): 72.9825846 16.8291003 16.8291003 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 8 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. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.0070044021 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 22 8 NBsUse= 30 1.00D-06 NBFU= 22 8 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 (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. 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=1049836. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1911796555 A.U. after 11 cycles Convg = 0.8039D-08 -V/T = 2.0063 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 30 NOA= 9 NOB= 9 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=909883. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4. 15 vectors produced by pass 0 Test12= 1.26D-15 6.67D-09 XBig12= 1.33D+01 2.09D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.26D-15 6.67D-09 XBig12= 1.02D-01 1.39D-01. 15 vectors produced by pass 2 Test12= 1.26D-15 6.67D-09 XBig12= 2.58D-04 5.45D-03. 15 vectors produced by pass 3 Test12= 1.26D-15 6.67D-09 XBig12= 4.79D-07 1.82D-04. 15 vectors produced by pass 4 Test12= 1.26D-15 6.67D-09 XBig12= 1.76D-10 3.49D-06. 4 vectors produced by pass 5 Test12= 1.26D-15 6.67D-09 XBig12= 7.36D-14 8.10D-08. Inverted reduced A of dimension 79 with in-core refinement. Isotropic polarizability for W= 0.000000 22.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.40407 -6.67099 -0.94937 -0.55405 -0.55405 Alpha occ. eigenvalues -- -0.49551 -0.34435 -0.26563 -0.26563 Alpha virt. eigenvalues -- 0.02579 0.09947 0.09947 0.17791 0.22891 Alpha virt. eigenvalues -- 0.22891 0.24775 0.46114 0.46114 0.49813 Alpha virt. eigenvalues -- 0.69838 0.75642 0.75642 0.79666 0.85978 Alpha virt. eigenvalues -- 0.85978 0.91014 1.04523 1.05060 1.05060 Alpha virt. eigenvalues -- 1.50594 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.40407 -6.67099 -0.94937 -0.55405 -0.55405 1 1 H 1S -0.00016 -0.00141 0.00572 -0.00939 0.01626 2 2S -0.00155 0.00674 0.00743 -0.01164 0.02016 3 2 H 1S -0.00016 -0.00141 0.00572 0.01877 0.00000 4 2S -0.00155 0.00674 0.00743 0.02327 0.00000 5 3 H 1S -0.00016 -0.00141 0.00572 -0.00939 -0.01626 6 2S -0.00155 0.00674 0.00743 -0.01164 -0.02016 7 4 H 1S 0.00000 0.00017 0.13330 0.28429 0.00000 8 2S 0.00325 0.00171 0.00072 0.14098 0.00000 9 5 H 1S 0.00000 0.00017 0.13330 -0.14214 -0.24620 10 2S 0.00325 0.00171 0.00072 -0.07049 -0.12209 11 6 H 1S 0.00000 0.00017 0.13330 -0.14214 0.24620 12 2S 0.00325 0.00171 0.00072 -0.07049 0.12209 13 7 B 1S -0.00014 0.99501 -0.02443 0.00000 0.00000 14 2S -0.00086 0.03943 0.03851 0.00000 0.00000 15 2PX 0.00000 0.00000 0.00000 0.00000 0.04362 16 2PY 0.00000 0.00000 0.00000 0.04362 0.00000 17 2PZ 0.00084 0.00133 0.03393 0.00000 0.00000 18 3S 0.00746 -0.03199 -0.01643 0.00000 0.00000 19 3PX 0.00000 0.00000 0.00000 0.00000 -0.00844 20 3PY 0.00000 0.00000 0.00000 -0.00844 0.00000 21 3PZ 0.00166 -0.00088 -0.00857 0.00000 0.00000 22 8 N 1S 0.99523 0.00006 -0.20463 0.00000 0.00000 23 2S 0.03217 0.00041 0.42810 0.00000 0.00000 24 2PX 0.00000 0.00000 0.00000 0.00000 0.49796 25 2PY 0.00000 0.00000 0.00000 0.49796 0.00000 26 2PZ 0.00084 0.00055 0.07630 0.00000 0.00000 27 3S -0.02171 0.00025 0.46345 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.26156 29 3PY 0.00000 0.00000 0.00000 0.26156 0.00000 30 3PZ 0.00060 -0.00189 0.03028 0.00000 0.00000 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.49551 -0.34435 -0.26563 -0.26563 0.02579 1 1 H 1S -0.10582 0.13507 0.24091 -0.13909 0.01535 2 2S -0.07855 0.12719 0.27440 -0.15842 -0.10148 3 2 H 1S -0.10582 0.13507 0.00000 0.27818 0.01535 4 2S -0.07855 0.12719 0.00000 0.31685 -0.10148 5 3 H 1S -0.10582 0.13507 -0.24091 -0.13909 0.01535 6 2S -0.07855 0.12719 -0.27440 -0.15842 -0.10148 7 4 H 1S 0.05727 0.03937 0.00000 -0.06347 -0.07634 8 2S 0.02211 0.04850 0.00000 -0.03943 -0.82989 9 5 H 1S 0.05727 0.03937 0.05496 0.03173 -0.07634 10 2S 0.02211 0.04850 0.03415 0.01972 -0.82989 11 6 H 1S 0.05727 0.03937 -0.05496 0.03173 -0.07634 12 2S 0.02211 0.04850 -0.03415 0.01972 -0.82989 13 7 B 1S 0.16479 -0.09328 0.00000 0.00000 -0.01479 14 2S -0.26032 0.15591 0.00000 0.00000 0.02057 15 2PX 0.00000 0.00000 0.38099 0.00000 0.00000 16 2PY 0.00000 0.00000 0.00000 0.38099 0.00000 17 2PZ -0.05529 -0.22442 0.00000 0.00000 -0.11085 18 3S -0.15909 0.20256 0.00000 0.00000 0.22688 19 3PX 0.00000 0.00000 0.15830 0.00000 0.00000 20 3PY 0.00000 0.00000 0.00000 0.15830 0.00000 21 3PZ -0.00778 -0.02189 0.00000 0.00000 -0.20500 22 8 N 1S 0.01065 0.04978 0.00000 0.00000 -0.12256 23 2S -0.01880 -0.10754 0.00000 0.00000 0.20849 24 2PX 0.00000 0.00000 -0.07680 0.00000 0.00000 25 2PY 0.00000 0.00000 0.00000 -0.07680 0.00000 26 2PZ 0.37354 0.39943 0.00000 0.00000 0.15543 27 3S -0.03888 -0.24805 0.00000 0.00000 1.65930 28 3PX 0.00000 0.00000 -0.04158 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 -0.04158 0.00000 30 3PZ 0.26116 0.32994 0.00000 0.00000 0.28180 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.09947 0.09947 0.17791 0.22891 0.22891 1 1 H 1S -0.01804 -0.01042 0.03639 0.05558 -0.09627 2 2S -0.30911 -0.17847 0.17172 0.93074 -1.61209 3 2 H 1S 0.00000 0.02083 0.03639 -0.11116 0.00000 4 2S 0.00000 0.35693 0.17172 -1.86148 0.00000 5 3 H 1S 0.01804 -0.01042 0.03639 0.05558 0.09627 6 2S 0.30911 -0.17847 0.17172 0.93074 1.61209 7 4 H 1S 0.00000 0.15012 -0.05204 -0.04188 0.00000 8 2S 0.00000 1.54040 -0.42839 0.43354 0.00000 9 5 H 1S 0.13001 -0.07506 -0.05204 0.02094 0.03627 10 2S 1.33403 -0.77020 -0.42839 -0.21677 -0.37546 11 6 H 1S -0.13001 -0.07506 -0.05204 0.02094 -0.03627 12 2S -1.33403 -0.77020 -0.42839 -0.21677 0.37546 13 7 B 1S 0.00000 0.00000 -0.06142 0.00000 0.00000 14 2S 0.00000 0.00000 0.06679 0.00000 0.00000 15 2PX 0.09714 0.00000 0.00000 0.00000 0.26020 16 2PY 0.00000 -0.09714 0.00000 0.26020 0.00000 17 2PZ 0.00000 0.00000 0.39361 0.00000 0.00000 18 3S 0.00000 0.00000 0.47105 0.00000 0.00000 19 3PX 0.31218 0.00000 0.00000 0.00000 1.87381 20 3PY 0.00000 -0.31218 0.00000 1.87381 0.00000 21 3PZ 0.00000 0.00000 1.31860 0.00000 0.00000 22 8 N 1S 0.00000 0.00000 0.02547 0.00000 0.00000 23 2S 0.00000 0.00000 -0.05068 0.00000 0.00000 24 2PX 0.39386 0.00000 0.00000 0.00000 -0.18968 25 2PY 0.00000 -0.39386 0.00000 -0.18968 0.00000 26 2PZ 0.00000 0.00000 0.34608 0.00000 0.00000 27 3S 0.00000 0.00000 -0.16937 0.00000 0.00000 28 3PX 0.93770 0.00000 0.00000 0.00000 -0.39943 29 3PY 0.00000 -0.93770 0.00000 -0.39943 0.00000 30 3PZ 0.00000 0.00000 0.84267 0.00000 0.00000 16 17 18 19 20 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.24775 0.46114 0.46114 0.49813 0.69838 1 1 H 1S -0.00671 0.11569 -0.20038 0.10944 -0.27128 2 2S -1.41979 0.03660 -0.06339 0.03943 -0.47832 3 2 H 1S -0.00671 -0.23138 0.00000 0.10944 -0.27128 4 2S -1.41979 -0.07320 0.00000 0.03943 -0.47832 5 3 H 1S -0.00671 0.11569 0.20038 0.10944 -0.27128 6 2S -1.41979 0.03660 0.06339 0.03943 -0.47832 7 4 H 1S -0.01325 -0.12051 0.00000 0.10863 0.17621 8 2S 0.03684 -0.16157 0.00000 -0.14879 0.06275 9 5 H 1S -0.01325 0.06025 0.10436 0.10863 0.17621 10 2S 0.03684 0.08078 0.13992 -0.14879 0.06275 11 6 H 1S -0.01325 0.06025 -0.10436 0.10863 0.17621 12 2S 0.03684 0.08078 -0.13992 -0.14879 0.06275 13 7 B 1S -0.19828 0.00000 0.00000 0.01410 -0.08265 14 2S 0.34137 0.00000 0.00000 -0.05419 -1.17889 15 2PX 0.00000 0.00000 -1.06030 0.00000 0.00000 16 2PY 0.00000 -1.06030 0.00000 0.00000 0.00000 17 2PZ -0.01799 0.00000 0.00000 -1.16460 -0.20605 18 3S 3.09446 0.00000 0.00000 -0.00812 2.25428 19 3PX 0.00000 0.00000 1.36277 0.00000 0.00000 20 3PY 0.00000 1.36277 0.00000 0.00000 0.00000 21 3PZ -0.19976 0.00000 0.00000 1.37545 -0.14651 22 8 N 1S 0.03821 0.00000 0.00000 -0.01498 0.03006 23 2S -0.08412 0.00000 0.00000 0.19789 -0.03510 24 2PX 0.00000 0.00000 0.01916 0.00000 0.00000 25 2PY 0.00000 0.01916 0.00000 0.00000 0.00000 26 2PZ 0.04600 0.00000 0.00000 -0.10487 0.72714 27 3S -0.49371 0.00000 0.00000 -0.49492 -0.54528 28 3PX 0.00000 0.00000 0.00563 0.00000 0.00000 29 3PY 0.00000 0.00563 0.00000 0.00000 0.00000 30 3PZ 0.41070 0.00000 0.00000 -0.02994 -0.94334 21 22 23 24 25 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.75642 0.75642 0.79666 0.85978 0.85978 1 1 H 1S 0.02170 -0.03759 -0.20183 0.02453 0.04249 2 2S -0.37126 0.64304 -0.62301 0.05807 0.10058 3 2 H 1S -0.04340 0.00000 -0.20183 -0.04907 0.00000 4 2S 0.74252 0.00000 -0.62301 -0.11614 0.00000 5 3 H 1S 0.02170 0.03759 -0.20183 0.02453 -0.04249 6 2S -0.37126 -0.64304 -0.62301 0.05807 -0.10058 7 4 H 1S -0.88550 0.00000 -0.56812 -0.67723 0.00000 8 2S -0.06765 0.00000 -0.08938 1.54085 0.00000 9 5 H 1S 0.44275 0.76686 -0.56812 0.33862 -0.58650 10 2S 0.03383 0.05859 -0.08938 -0.77043 1.33442 11 6 H 1S 0.44275 -0.76686 -0.56812 0.33862 0.58650 12 2S 0.03383 -0.05859 -0.08938 -0.77043 -1.33442 13 7 B 1S 0.00000 0.00000 -0.05849 0.00000 0.00000 14 2S 0.00000 0.00000 -1.30853 0.00000 0.00000 15 2PX 0.00000 0.12700 0.00000 0.00000 -0.13050 16 2PY 0.12700 0.00000 0.00000 0.13050 0.00000 17 2PZ 0.00000 0.00000 -0.18033 0.00000 0.00000 18 3S 0.00000 0.00000 3.55226 0.00000 0.00000 19 3PX 0.00000 -1.19679 0.00000 0.00000 -0.10708 20 3PY -1.19679 0.00000 0.00000 0.10708 0.00000 21 3PZ 0.00000 0.00000 0.58126 0.00000 0.00000 22 8 N 1S 0.00000 0.00000 -0.05799 0.00000 0.00000 23 2S 0.00000 0.00000 0.27305 0.00000 0.00000 24 2PX 0.00000 -0.44166 0.00000 0.00000 -0.95915 25 2PY -0.44166 0.00000 0.00000 0.95915 0.00000 26 2PZ 0.00000 0.00000 -0.26822 0.00000 0.00000 27 3S 0.00000 0.00000 -0.34319 0.00000 0.00000 28 3PX 0.00000 1.67682 0.00000 0.00000 1.36753 29 3PY 1.67682 0.00000 0.00000 -1.36753 0.00000 30 3PZ 0.00000 0.00000 1.25154 0.00000 0.00000 26 27 28 29 30 (A1)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.91014 1.04523 1.05060 1.05060 1.50594 1 1 H 1S -0.06387 0.68273 0.55543 -0.96202 0.17240 2 2S -0.61984 -1.51112 -0.82568 1.43012 0.53683 3 2 H 1S -0.06387 0.68273 -1.11085 0.00000 0.17240 4 2S -0.61984 -1.51112 1.65136 0.00000 0.53683 5 3 H 1S -0.06387 0.68273 0.55543 0.96202 0.17240 6 2S -0.61984 -1.51112 -0.82568 -1.43012 0.53683 7 4 H 1S 0.41220 0.00380 0.12353 0.00000 -0.49441 8 2S -0.97212 0.16063 -0.12684 0.00000 -0.25098 9 5 H 1S 0.41220 0.00380 -0.06177 -0.10698 -0.49441 10 2S -0.97212 0.16063 0.06342 0.10985 -0.25098 11 6 H 1S 0.41220 0.00380 -0.06177 0.10698 -0.49441 12 2S -0.97212 0.16063 0.06342 -0.10985 -0.25098 13 7 B 1S -0.05826 0.03480 0.00000 0.00000 0.10390 14 2S -1.23449 -1.55824 0.00000 0.00000 0.48173 15 2PX 0.00000 0.00000 0.00000 0.67249 0.00000 16 2PY 0.00000 0.00000 0.67249 0.00000 0.00000 17 2PZ 0.02618 0.29610 0.00000 0.00000 -0.40666 18 3S 3.40603 3.81477 0.00000 0.00000 -3.07685 19 3PX 0.00000 0.00000 0.00000 -1.04813 0.00000 20 3PY 0.00000 0.00000 -1.04813 0.00000 0.00000 21 3PZ 0.55884 -0.42815 0.00000 0.00000 -0.63038 22 8 N 1S 0.06756 -0.00064 0.00000 0.00000 -0.03914 23 2S -0.89259 0.28845 0.00000 0.00000 -1.86295 24 2PX 0.00000 0.00000 0.00000 -0.02438 0.00000 25 2PY 0.00000 0.00000 -0.02438 0.00000 0.00000 26 2PZ -0.60917 0.13166 0.00000 0.00000 0.32713 27 3S 1.14867 -0.92884 0.00000 0.00000 4.13135 28 3PX 0.00000 0.00000 0.00000 0.00993 0.00000 29 3PY 0.00000 0.00000 0.00993 0.00000 0.00000 30 3PZ 1.40940 -0.09732 0.00000 0.00000 -0.87865 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.21443 2 2S 0.22820 0.24677 3 2 H 1S -0.01878 -0.03753 0.21443 4 2S -0.03753 -0.05604 0.22820 0.24677 5 3 H 1S -0.01878 -0.03753 -0.01878 -0.03753 0.21443 6 2S -0.03753 -0.05604 -0.03753 -0.05604 0.22820 7 4 H 1S 0.01236 0.01650 -0.02459 -0.02398 0.01236 8 2S 0.01675 0.01810 -0.00822 -0.00954 0.01675 9 5 H 1S 0.01236 0.01650 0.01236 0.01650 -0.02459 10 2S 0.01675 0.01810 0.01675 0.01810 -0.00822 11 6 H 1S -0.02459 -0.02398 0.01236 0.01650 0.01236 12 2S -0.00822 -0.00954 0.01675 0.01810 0.01675 13 7 B 1S -0.06317 -0.03656 -0.06317 -0.03656 -0.06317 14 2S 0.09754 0.08166 0.09754 0.08166 0.09754 15 2PX 0.18499 0.21084 0.00000 0.00000 -0.18499 16 2PY -0.10680 -0.12173 0.21361 0.24346 -0.10680 17 2PZ -0.04854 -0.04788 -0.04854 -0.04788 -0.04854 18 3S 0.08829 0.07582 0.08829 0.07582 0.08829 19 3PX 0.07600 0.08654 0.00000 0.00000 -0.07600 20 3PY -0.04388 -0.04996 0.08776 0.09992 -0.04388 21 3PZ -0.00436 -0.00449 -0.00436 -0.00449 -0.00436 22 8 N 1S 0.00853 0.00486 0.00853 0.00486 0.00853 23 2S -0.02019 -0.01813 -0.02019 -0.01813 -0.02019 24 2PX -0.02081 -0.02207 0.00000 0.00000 0.02081 25 2PY 0.01202 0.01274 -0.02403 -0.02549 0.01202 26 2PZ 0.02972 0.04406 0.02972 0.04406 0.02972 27 3S -0.05347 -0.05003 -0.05347 -0.05003 -0.05347 28 3PX -0.01153 -0.01227 0.00000 0.00000 0.01153 29 3PY 0.00666 0.00709 -0.01331 -0.01417 0.00666 30 3PZ 0.03421 0.04332 0.03421 0.04332 0.03421 6 7 8 9 10 6 2S 0.24677 7 4 H 1S 0.01650 0.21489 8 2S 0.01810 0.09171 0.04857 9 5 H 1S -0.02398 -0.03965 -0.03604 0.21489 10 2S -0.00954 -0.03604 -0.01572 0.09171 0.04857 11 6 H 1S 0.01650 -0.03965 -0.03604 -0.03965 -0.03604 12 2S 0.01810 -0.03604 -0.01572 -0.03604 -0.01572 13 7 B 1S -0.03656 0.00536 0.00160 0.00536 0.00160 14 2S 0.08166 -0.00726 0.00380 -0.00726 0.00380 15 2PX -0.21084 0.00000 0.00000 0.02040 0.01537 16 2PY -0.12173 -0.02356 -0.01775 0.01178 0.00887 17 2PZ -0.04788 -0.01496 -0.02416 -0.01496 -0.02416 18 3S 0.07582 -0.00666 0.01253 -0.00666 0.01253 19 3PX -0.08654 0.00000 0.00000 0.02156 0.01287 20 3PY -0.04996 -0.02490 -0.01487 0.01245 0.00743 21 3PZ -0.00449 -0.00490 -0.00247 -0.00490 -0.00247 22 8 N 1S 0.00486 -0.04941 0.01148 -0.04941 0.01148 23 2S -0.01813 0.10351 -0.01044 0.10351 -0.01044 24 2PX 0.02207 0.00000 0.00000 -0.25364 -0.12684 25 2PY 0.01274 0.29288 0.14646 -0.14644 -0.07323 26 2PZ 0.04406 0.09458 0.05538 0.09458 0.05538 27 3S -0.05003 0.09957 -0.02525 0.09957 -0.02525 28 3PX 0.01227 0.00000 0.00000 -0.13336 -0.06671 29 3PY 0.00709 0.15399 0.07703 -0.07700 -0.03851 30 3PZ 0.04332 0.06396 0.04360 0.06396 0.04360 11 12 13 14 15 11 6 H 1S 0.21489 12 2S 0.09171 0.04857 13 7 B 1S 0.00536 0.00160 2.05300 14 2S -0.00726 0.00380 -0.03828 0.19022 15 2PX -0.02040 -0.01537 0.00000 0.00000 0.29411 16 2PY 0.01178 0.00887 0.00000 0.00000 0.00000 17 2PZ -0.01496 -0.02416 0.02463 -0.03848 0.00000 18 3S -0.00666 0.01253 -0.15309 0.14219 0.00000 19 3PX -0.02156 -0.01287 0.00000 0.00000 0.11989 20 3PY 0.01245 0.00743 0.00000 0.00000 0.00000 21 3PZ -0.00490 -0.00247 0.00019 -0.00351 0.00000 22 8 N 1S -0.04941 0.01148 0.00408 -0.00748 0.00000 23 2S 0.10351 -0.01044 -0.00624 0.00921 0.00000 24 2PX 0.25364 0.12684 0.00000 0.00000 -0.01508 25 2PY -0.14644 -0.07323 0.00000 0.00000 0.00000 26 2PZ 0.09458 0.05538 0.04595 -0.06401 0.00000 27 3S 0.09957 -0.02525 0.01131 -0.02135 0.00000 28 3PX 0.13336 0.06671 0.00000 0.00000 -0.00886 29 3PY -0.07700 -0.03851 0.00000 0.00000 0.00000 30 3PZ 0.06396 0.04360 0.01928 -0.03091 0.00000 16 17 18 19 20 16 2PY 0.29411 17 2PZ 0.00000 0.10915 18 3S 0.00000 -0.07451 0.13538 19 3PX 0.00000 0.00000 0.00000 0.05026 20 3PY 0.11989 0.00000 0.00000 0.00000 0.05026 21 3PZ 0.00000 0.01010 -0.00603 0.00000 0.00000 22 8 N 1S 0.00000 -0.03574 0.03834 0.00000 0.00000 23 2S 0.00000 0.07945 -0.05120 0.00000 0.00000 24 2PX 0.00000 0.00000 0.00000 -0.03273 0.00000 25 2PY -0.01508 0.00000 0.00000 0.00000 -0.03273 26 2PZ 0.00000 -0.21540 0.04044 0.00000 0.00000 27 3S 0.00000 0.14705 -0.10369 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 -0.01758 0.00000 29 3PY -0.00886 0.00000 0.00000 0.00000 -0.01758 30 3PZ 0.00000 -0.17491 0.04970 0.00000 0.00000 21 22 23 24 25 21 3PZ 0.00123 22 8 N 1S 0.00446 2.06991 23 2S -0.00224 -0.12229 0.39244 24 2PX 0.00000 0.00000 0.00000 0.50772 25 2PY 0.00000 0.00000 0.00000 0.00000 0.50772 26 2PZ -0.02460 0.01817 -0.03457 0.00000 0.00000 27 3S 0.00344 -0.25841 0.45022 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.26687 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.26687 30 3PZ -0.01902 0.02720 -0.05482 0.00000 0.00000 26 27 28 29 30 26 2PZ 0.60981 27 3S -0.15652 0.55660 28 3PX 0.00000 0.00000 0.14028 29 3PY 0.00000 0.00000 0.00000 0.14028 30 3PZ 0.46331 -0.15595 0.00000 0.00000 0.35597 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.21443 2 2S 0.15023 0.24677 3 2 H 1S -0.00012 -0.00363 0.21443 4 2S -0.00363 -0.01723 0.15023 0.24677 5 3 H 1S -0.00012 -0.00363 -0.00012 -0.00363 0.21443 6 2S -0.00363 -0.01723 -0.00363 -0.01723 0.15023 7 4 H 1S 0.00000 0.00016 -0.00003 -0.00114 0.00000 8 2S 0.00017 0.00136 -0.00039 -0.00189 0.00017 9 5 H 1S 0.00000 0.00016 0.00000 0.00016 -0.00003 10 2S 0.00017 0.00136 0.00017 0.00136 -0.00039 11 6 H 1S -0.00003 -0.00114 0.00000 0.00016 0.00000 12 2S -0.00039 -0.00189 0.00017 0.00136 0.00017 13 7 B 1S -0.00173 -0.00384 -0.00173 -0.00384 -0.00173 14 2S 0.02645 0.04222 0.02645 0.04222 0.02645 15 2PX 0.06071 0.06374 0.00000 0.00000 0.06071 16 2PY 0.02024 0.02125 0.08094 0.08498 0.02024 17 2PZ 0.00497 0.00451 0.00497 0.00451 0.00497 18 3S 0.02939 0.05174 0.02939 0.05174 0.02939 19 3PX 0.02918 0.04502 0.00000 0.00000 0.02918 20 3PY 0.00973 0.01501 0.03890 0.06003 0.00973 21 3PZ 0.00052 0.00073 0.00052 0.00073 0.00052 22 8 N 1S 0.00000 0.00003 0.00000 0.00003 0.00000 23 2S -0.00002 -0.00094 -0.00002 -0.00094 -0.00002 24 2PX -0.00002 -0.00050 0.00000 0.00000 -0.00002 25 2PY -0.00001 -0.00017 -0.00003 -0.00067 -0.00001 26 2PZ -0.00006 -0.00200 -0.00006 -0.00200 -0.00006 27 3S -0.00165 -0.00822 -0.00165 -0.00822 -0.00165 28 3PX -0.00048 -0.00153 0.00000 0.00000 -0.00048 29 3PY -0.00016 -0.00051 -0.00064 -0.00204 -0.00016 30 3PZ -0.00284 -0.01085 -0.00284 -0.01085 -0.00284 6 7 8 9 10 6 2S 0.24677 7 4 H 1S 0.00016 0.21489 8 2S 0.00136 0.06037 0.04857 9 5 H 1S -0.00114 -0.00116 -0.00646 0.21489 10 2S -0.00189 -0.00646 -0.00707 0.06037 0.04857 11 6 H 1S 0.00016 -0.00116 -0.00646 -0.00116 -0.00646 12 2S 0.00136 -0.00646 -0.00707 -0.00646 -0.00707 13 7 B 1S -0.00384 0.00000 0.00002 0.00000 0.00002 14 2S 0.04222 -0.00010 0.00047 -0.00010 0.00047 15 2PX 0.06374 0.00000 0.00000 -0.00022 -0.00086 16 2PY 0.02125 -0.00030 -0.00114 -0.00007 -0.00029 17 2PZ 0.00451 -0.00040 -0.00331 -0.00040 -0.00331 18 3S 0.05174 -0.00055 0.00339 -0.00055 0.00339 19 3PX 0.04502 0.00000 0.00000 -0.00168 -0.00219 20 3PY 0.01501 -0.00224 -0.00291 -0.00056 -0.00073 21 3PZ 0.00073 -0.00094 -0.00103 -0.00094 -0.00103 22 8 N 1S 0.00003 -0.00168 0.00091 -0.00168 0.00091 23 2S -0.00094 0.02671 -0.00441 0.02671 -0.00441 24 2PX -0.00050 0.00000 0.00000 0.06727 0.02022 25 2PY -0.00017 0.08970 0.02696 0.02242 0.00674 26 2PZ -0.00200 0.01006 0.00354 0.01006 0.00354 27 3S -0.00822 0.04037 -0.01774 0.04037 -0.01774 28 3PX -0.00153 0.00000 0.00000 0.06037 0.02935 29 3PY -0.00051 0.08050 0.03913 0.02012 0.00978 30 3PZ -0.01085 0.01161 0.00769 0.01161 0.00769 11 12 13 14 15 11 6 H 1S 0.21489 12 2S 0.06037 0.04857 13 7 B 1S 0.00000 0.00002 2.05300 14 2S -0.00010 0.00047 -0.00853 0.19022 15 2PX -0.00022 -0.00086 0.00000 0.00000 0.29411 16 2PY -0.00007 -0.00029 0.00000 0.00000 0.00000 17 2PZ -0.00040 -0.00331 0.00000 0.00000 0.00000 18 3S -0.00055 0.00339 -0.03042 0.12054 0.00000 19 3PX -0.00168 -0.00219 0.00000 0.00000 0.07477 20 3PY -0.00056 -0.00073 0.00000 0.00000 0.00000 21 3PZ -0.00094 -0.00103 0.00000 0.00000 0.00000 22 8 N 1S -0.00168 0.00091 0.00000 -0.00006 0.00000 23 2S 0.02671 -0.00441 -0.00001 0.00077 0.00000 24 2PX 0.06727 0.02022 0.00000 0.00000 -0.00060 25 2PY 0.02242 0.00674 0.00000 0.00000 0.00000 26 2PZ 0.01006 0.00354 -0.00015 0.00705 0.00000 27 3S 0.04037 -0.01774 0.00040 -0.00533 0.00000 28 3PX 0.06037 0.02935 0.00000 0.00000 -0.00168 29 3PY 0.02012 0.00978 0.00000 0.00000 0.00000 30 3PZ 0.01161 0.00769 -0.00189 0.01409 0.00000 16 17 18 19 20 16 2PY 0.29411 17 2PZ 0.00000 0.10915 18 3S 0.00000 0.00000 0.13538 19 3PX 0.00000 0.00000 0.00000 0.05026 20 3PY 0.07477 0.00000 0.00000 0.00000 0.05026 21 3PZ 0.00000 0.00630 0.00000 0.00000 0.00000 22 8 N 1S 0.00000 -0.00068 0.00124 0.00000 0.00000 23 2S 0.00000 0.01212 -0.01009 0.00000 0.00000 24 2PX 0.00000 0.00000 0.00000 -0.00347 0.00000 25 2PY -0.00060 0.00000 0.00000 0.00000 -0.00347 26 2PZ 0.00000 0.03817 -0.00494 0.00000 0.00000 27 3S 0.00000 0.04161 -0.04299 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 -0.00705 0.00000 29 3PY -0.00168 0.00000 0.00000 0.00000 -0.00705 30 3PZ 0.00000 0.06332 -0.02299 0.00000 0.00000 21 22 23 24 25 21 3PZ 0.00123 22 8 N 1S 0.00033 2.06991 23 2S -0.00086 -0.02717 0.39244 24 2PX 0.00000 0.00000 0.00000 0.50772 25 2PY 0.00000 0.00000 0.00000 0.00000 0.50772 26 2PZ 0.00341 0.00000 0.00000 0.00000 0.00000 27 3S 0.00206 -0.04441 0.34915 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.13859 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.13859 30 3PZ 0.00506 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2PZ 0.60981 27 3S 0.00000 0.55660 28 3PX 0.00000 0.00000 0.14028 29 3PY 0.00000 0.00000 0.00000 0.14028 30 3PZ 0.24059 0.00000 0.00000 0.00000 0.35597 Gross orbital populations: 1 1 1 H 1S 0.53130 2 2S 0.57097 3 2 H 1S 0.53130 4 2S 0.57097 5 3 H 1S 0.53130 6 2S 0.57097 7 4 H 1S 0.51194 8 2S 0.13422 9 5 H 1S 0.51194 10 2S 0.13422 11 6 H 1S 0.51194 12 2S 0.13422 13 7 B 1S 1.99577 14 2S 0.52592 15 2PX 0.61332 16 2PY 0.61332 17 2PZ 0.28729 18 3S 0.39767 19 3PX 0.25518 20 3PY 0.25518 21 3PZ 0.01536 22 8 N 1S 1.99693 23 2S 0.78037 24 2PX 0.81618 25 2PY 0.81618 26 2PZ 0.92855 27 3S 0.89539 28 3PX 0.44556 29 3PY 0.44556 30 3PZ 0.67098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.761645 -0.024608 -0.024608 0.001686 0.001686 -0.003441 2 H -0.024608 0.761645 -0.024608 -0.003441 0.001686 0.001686 3 H -0.024608 -0.024608 0.761645 0.001686 -0.003441 0.001686 4 H 0.001686 -0.003441 0.001686 0.384200 -0.021147 -0.021147 5 H 0.001686 0.001686 -0.003441 -0.021147 0.384200 -0.021147 6 H -0.003441 0.001686 0.001686 -0.021147 -0.021147 0.384200 7 B 0.419824 0.419824 0.419824 -0.009022 -0.009022 -0.009022 8 N -0.029919 -0.029919 -0.029919 0.313345 0.313345 0.313345 7 8 1 H 0.419824 -0.029919 2 H 0.419824 -0.029919 3 H 0.419824 -0.029919 4 H -0.009022 0.313345 5 H -0.009022 0.313345 6 H -0.009022 0.313345 7 B 3.652581 0.074034 8 N 0.074034 6.871392 Mulliken atomic charges: 1 1 H -0.102265 2 H -0.102265 3 H -0.102265 4 H 0.353841 5 H 0.353841 6 H 0.353841 7 B 0.040979 8 N -0.795706 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.265818 8 N 0.265818 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H -0.235465 2 H -0.235464 3 H -0.235465 4 H 0.215745 5 H 0.215744 6 H 0.215744 7 B 0.554615 8 N -0.495455 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 B -0.151779 8 N 0.151779 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 120.6252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.7302 Tot= 5.7302 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.6192 YY= -15.6192 ZZ= -16.3383 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2397 YY= 0.2397 ZZ= -0.4794 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.5713 ZZZ= 18.7172 XYY= 0.0000 XXY= -0.5713 XXZ= 8.4294 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.4294 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2761 YYYY= -34.2761 ZZZZ= -111.1936 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.8179 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4254 XXZZ= -24.2623 YYZZ= -24.2623 XXYZ= -1.8179 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.000700440214D+01 E-N=-2.723611571038D+02 KE= 8.266643905886D+01 Symmetry A' KE= 7.851454148965D+01 Symmetry A" KE= 4.151897569204D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.404072 22.050993 2 (A1)--O -6.670989 10.847847 3 (A1)--O -0.949371 1.854480 4 (E)--O -0.554045 1.350045 5 (E)--O -0.554045 1.350045 6 (A1)--O -0.495506 1.179220 7 (A1)--O -0.344350 1.248782 8 (E)--O -0.265632 0.725904 9 (E)--O -0.265632 0.725904 10 (A1)--V 0.025787 1.030775 11 (E)--V 0.099474 1.006811 12 (E)--V 0.099474 1.006811 13 (A1)--V 0.177907 1.175773 14 (E)--V 0.228912 0.723576 15 (E)--V 0.228912 0.723576 16 (A1)--V 0.247747 1.173426 17 (E)--V 0.461144 1.416257 18 (E)--V 0.461144 1.416257 19 (A1)--V 0.498126 1.694870 20 (A1)--V 0.698384 2.139595 21 (E)--V 0.756420 1.824877 22 (E)--V 0.756420 1.824877 23 (A1)--V 0.796665 2.109352 24 (E)--V 0.859776 3.246594 25 (E)--V 0.859776 3.246594 26 (A1)--V 0.910138 2.946922 27 (A1)--V 1.045227 2.461138 28 (E)--V 1.050601 2.401846 29 (E)--V 1.050601 2.401846 30 (A1)--V 1.505939 3.073918 Total kinetic energy from orbitals= 8.266643905886D+01 Exact polarizability: 23.345 0.000 23.344 0.000 0.000 20.348 Approx polarizability: 29.059 0.000 29.059 0.000 0.000 21.999 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Eclipsed Storage needed: 2930 in NPA, 3763 in NBO ( 33554198 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05585 0.04246 2 H 1 S Ryd( 2S) 0.00017 0.79367 3 H 2 S Val( 1S) 1.05585 0.04246 4 H 2 S Ryd( 2S) 0.00017 0.79367 5 H 3 S Val( 1S) 1.05585 0.04246 6 H 3 S Ryd( 2S) 0.00017 0.79367 7 H 4 S Val( 1S) 0.55691 0.10101 8 H 4 S Ryd( 2S) 0.00086 0.53606 9 H 5 S Val( 1S) 0.55691 0.10101 10 H 5 S Ryd( 2S) 0.00086 0.53606 11 H 6 S Val( 1S) 0.55691 0.10101 12 H 6 S Ryd( 2S) 0.00086 0.53606 13 B 7 S Cor( 1S) 1.99934 -6.58776 14 B 7 S Val( 2S) 0.85333 0.04181 15 B 7 S Ryd( 3S) 0.00023 0.78808 16 B 7 px Val( 2p) 0.96547 0.11042 17 B 7 px Ryd( 3p) 0.00113 0.44887 18 B 7 py Val( 2p) 0.96547 0.11042 19 B 7 py Ryd( 3p) 0.00113 0.44887 20 B 7 pz Val( 2p) 0.39301 0.08946 21 B 7 pz Ryd( 3p) 0.00136 0.49143 22 N 8 S Cor( 1S) 1.99958 -14.25525 23 N 8 S Val( 2S) 1.43486 -0.66876 24 N 8 S Ryd( 3S) 0.00074 1.39655 25 N 8 px Val( 2p) 1.44691 -0.28413 26 N 8 px Ryd( 3p) 0.00058 0.78490 27 N 8 py Val( 2p) 1.44691 -0.28413 28 N 8 py Ryd( 3p) 0.00058 0.78490 29 N 8 pz Val( 2p) 1.64398 -0.30565 30 N 8 pz Ryd( 3p) 0.00401 0.78531 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05601 0.00000 1.05585 0.00017 1.05601 H 2 -0.05601 0.00000 1.05585 0.00017 1.05601 H 3 -0.05601 0.00000 1.05585 0.00017 1.05601 H 4 0.44223 0.00000 0.55691 0.00086 0.55777 H 5 0.44223 0.00000 0.55691 0.00086 0.55777 H 6 0.44223 0.00000 0.55691 0.00086 0.55777 B 7 -0.18050 1.99934 3.17729 0.00386 5.18050 N 8 -0.97816 1.99958 5.97266 0.00592 7.97816 ======================================================================= * Total * 0.00000 3.99892 13.98824 0.01284 18.00000 Natural Population -------------------------------------------------------- Core 3.99892 ( 99.9731% of 4) Valence 13.98824 ( 99.9160% of 14) Natural Minimal Basis 17.98716 ( 99.9287% of 18) Natural Rydberg Basis 0.01284 ( 0.0713% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) B 7 [core]2S( 0.85)2p( 2.32) N 8 [core]2S( 1.43)2p( 4.54)3p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.96929 0.03071 2 7 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99892 ( 99.973% of 4) Valence Lewis 13.97037 ( 99.788% of 14) ================== ============================ Total Lewis 17.96929 ( 99.829% of 18) ----------------------------------------------------- Valence non-Lewis 0.02424 ( 0.135% of 18) Rydberg non-Lewis 0.00647 ( 0.036% of 18) ================== ============================ Total non-Lewis 0.03071 ( 0.171% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99504) BD ( 1) H 1 - B 7 ( 52.89%) 0.7272* H 1 s(100.00%) 1.0000 0.0000 ( 47.11%) 0.6864* B 7 s( 28.31%)p 2.53( 71.69%) 0.0000 0.5320 -0.0029 0.7071 -0.0059 -0.4082 0.0034 -0.2235 -0.0179 2. (1.99504) BD ( 1) H 2 - B 7 ( 52.89%) 0.7272* H 2 s(100.00%) 1.0000 0.0000 ( 47.11%) 0.6864* B 7 s( 28.31%)p 2.53( 71.69%) 0.0000 0.5320 -0.0029 0.0000 0.0000 0.8165 -0.0069 -0.2235 -0.0179 3. (1.99504) BD ( 1) H 3 - B 7 ( 52.89%) 0.7272* H 3 s(100.00%) 1.0000 0.0000 ( 47.11%) 0.6864* B 7 s( 28.31%)p 2.53( 71.69%) 0.0000 0.5320 -0.0029 -0.7071 0.0059 -0.4082 0.0034 -0.2235 -0.0179 4. (1.99725) BD ( 1) H 4 - N 8 ( 27.72%) 0.5265* H 4 s(100.00%) 1.0000 0.0009 ( 72.28%) 0.8502* N 8 s( 22.55%)p 3.43( 77.45%) 0.0000 0.4748 0.0064 0.0000 0.0000 0.8164 0.0151 0.3283 0.0069 5. (1.99725) BD ( 1) H 5 - N 8 ( 27.72%) 0.5265* H 5 s(100.00%) -1.0000 -0.0009 ( 72.28%) 0.8502* N 8 s( 22.55%)p 3.43( 77.45%) 0.0000 -0.4748 -0.0064 0.7070 0.0131 0.4082 0.0075 -0.3283 -0.0069 6. (1.99725) BD ( 1) H 6 - N 8 ( 27.72%) 0.5265* H 6 s(100.00%) 1.0000 0.0009 ( 72.28%) 0.8502* N 8 s( 22.55%)p 3.43( 77.45%) 0.0000 0.4748 0.0064 0.7070 0.0131 -0.4082 -0.0075 0.3283 0.0069 7. (1.99350) BD ( 1) B 7 - N 8 ( 17.61%) 0.4197* B 7 s( 15.09%)p 5.63( 84.91%) -0.0001 -0.3879 -0.0209 0.0000 0.0000 0.0000 0.0000 -0.9212 -0.0242 ( 82.39%) 0.9077* N 8 s( 32.25%)p 2.10( 67.75%) -0.0001 -0.5677 0.0135 0.0000 0.0000 0.0000 0.0000 0.8218 -0.0460 8. (1.99934) CR ( 1) B 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 9. (1.99958) CR ( 1) N 8 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 10. (0.00017) RY*( 1) H 1 s(100.00%) 0.0000 1.0000 11. (0.00017) RY*( 1) H 2 s(100.00%) 0.0000 1.0000 12. (0.00017) RY*( 1) H 3 s(100.00%) 0.0000 1.0000 13. (0.00086) RY*( 1) H 4 s(100.00%) -0.0009 1.0000 14. (0.00086) RY*( 1) H 5 s(100.00%) -0.0009 1.0000 15. (0.00086) RY*( 1) H 6 s(100.00%) -0.0009 1.0000 16. (0.00108) RY*( 1) B 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0084 1.0000 0.0000 0.0000 0.0000 0.0000 17. (0.00108) RY*( 2) B 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 1.0000 0.0000 0.0000 18. (0.00048) RY*( 3) B 7 s( 0.74%)p99.99( 99.26%) 0.0000 -0.0194 0.0840 0.0000 0.0000 0.0000 0.0000 0.0325 -0.9957 19. (0.00005) RY*( 4) B 7 s( 99.25%)p 0.01( 0.75%) 20. (0.00054) RY*( 1) N 8 s( 41.84%)p 1.39( 58.16%) 0.0000 0.0266 0.6463 0.0000 0.0000 0.0000 0.0000 -0.0349 -0.7618 21. (0.00008) RY*( 2) N 8 s( 0.00%)p 1.00(100.00%) 22. (0.00008) RY*( 3) N 8 s( 0.00%)p 1.00(100.00%) 23. (0.00002) RY*( 4) N 8 s( 58.26%)p 0.72( 41.74%) 24. (0.00159) BD*( 1) H 1 - B 7 ( 47.11%) 0.6864* H 1 s(100.00%) -1.0000 0.0000 ( 52.89%) -0.7272* B 7 s( 28.31%)p 2.53( 71.69%) 0.0000 -0.5320 0.0029 -0.7071 0.0059 0.4082 -0.0034 0.2235 0.0179 25. (0.00159) BD*( 1) H 2 - B 7 ( 47.11%) 0.6864* H 2 s(100.00%) -1.0000 0.0000 ( 52.89%) -0.7272* B 7 s( 28.31%)p 2.53( 71.69%) 0.0000 -0.5320 0.0029 0.0000 0.0000 -0.8165 0.0069 0.2235 0.0179 26. (0.00159) BD*( 1) H 3 - B 7 ( 47.11%) 0.6864* H 3 s(100.00%) -1.0000 0.0000 ( 52.89%) -0.7272* B 7 s( 28.31%)p 2.53( 71.69%) 0.0000 -0.5320 0.0029 0.7071 -0.0059 0.4082 -0.0034 0.2235 0.0179 27. (0.00446) BD*( 1) H 4 - N 8 ( 72.28%) 0.8502* H 4 s(100.00%) 1.0000 0.0009 ( 27.72%) -0.5265* N 8 s( 22.55%)p 3.43( 77.45%) 0.0000 0.4748 0.0064 0.0000 0.0000 0.8164 0.0151 0.3283 0.0069 28. (0.00446) BD*( 1) H 5 - N 8 ( 72.28%) 0.8502* H 5 s(100.00%) -1.0000 -0.0009 ( 27.72%) -0.5265* N 8 s( 22.55%)p 3.43( 77.45%) 0.0000 -0.4748 -0.0064 0.7070 0.0131 0.4082 0.0075 -0.3283 -0.0069 29. (0.00446) BD*( 1) H 6 - N 8 ( 72.28%) 0.8502* H 6 s(100.00%) 1.0000 0.0009 ( 27.72%) -0.5265* N 8 s( 22.55%)p 3.43( 77.45%) 0.0000 0.4748 0.0064 0.7070 0.0131 -0.4082 -0.0075 0.3283 0.0069 30. (0.00612) BD*( 1) B 7 - N 8 ( 82.39%) 0.9077* B 7 s( 15.09%)p 5.63( 84.91%) -0.0001 -0.3879 -0.0209 0.0000 0.0000 0.0000 0.0000 -0.9212 -0.0242 ( 17.61%) -0.4197* N 8 s( 32.25%)p 2.10( 67.75%) -0.0001 -0.5677 0.0135 0.0000 0.0000 0.0000 0.0000 0.8218 -0.0460 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - B 7 74.9 150.0 -- -- -- 106.6 330.0 1.5 2. BD ( 1) H 2 - B 7 74.9 270.0 -- -- -- 106.6 90.0 1.5 3. BD ( 1) H 3 - B 7 74.9 30.0 -- -- -- 106.6 210.0 1.5 4. BD ( 1) H 4 - N 8 109.1 270.0 -- -- -- 68.0 90.0 2.8 5. BD ( 1) H 5 - N 8 109.1 30.0 -- -- -- 68.0 210.0 2.8 6. BD ( 1) H 6 - N 8 109.1 150.0 -- -- -- 68.0 330.0 2.8 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 7 / 27. BD*( 1) H 4 - N 8 0.59 0.75 0.019 1. BD ( 1) H 1 - B 7 / 28. BD*( 1) H 5 - N 8 0.59 0.75 0.019 1. BD ( 1) H 1 - B 7 / 30. BD*( 1) B 7 - N 8 0.70 0.57 0.018 2. BD ( 1) H 2 - B 7 / 28. BD*( 1) H 5 - N 8 0.59 0.75 0.019 2. BD ( 1) H 2 - B 7 / 29. BD*( 1) H 6 - N 8 0.59 0.75 0.019 2. BD ( 1) H 2 - B 7 / 30. BD*( 1) B 7 - N 8 0.70 0.57 0.018 3. BD ( 1) H 3 - B 7 / 27. BD*( 1) H 4 - N 8 0.59 0.75 0.019 3. BD ( 1) H 3 - B 7 / 29. BD*( 1) H 6 - N 8 0.59 0.75 0.019 3. BD ( 1) H 3 - B 7 / 30. BD*( 1) B 7 - N 8 0.70 0.57 0.018 4. BD ( 1) H 4 - N 8 / 17. RY*( 2) B 7 0.52 1.13 0.022 4. BD ( 1) H 4 - N 8 / 25. BD*( 1) H 2 - B 7 0.55 1.16 0.022 4. BD ( 1) H 4 - N 8 / 30. BD*( 1) B 7 - N 8 0.96 0.92 0.026 5. BD ( 1) H 5 - N 8 / 26. BD*( 1) H 3 - B 7 0.55 1.16 0.022 5. BD ( 1) H 5 - N 8 / 30. BD*( 1) B 7 - N 8 0.96 0.92 0.026 6. BD ( 1) H 6 - N 8 / 24. BD*( 1) H 1 - B 7 0.55 1.16 0.022 6. BD ( 1) H 6 - N 8 / 30. BD*( 1) B 7 - N 8 0.96 0.92 0.026 7. BD ( 1) B 7 - N 8 / 13. RY*( 1) H 4 0.50 1.10 0.021 7. BD ( 1) B 7 - N 8 / 14. RY*( 1) H 5 0.50 1.10 0.021 7. BD ( 1) B 7 - N 8 / 15. RY*( 1) H 6 0.50 1.10 0.021 7. BD ( 1) B 7 - N 8 / 27. BD*( 1) H 4 - N 8 1.58 0.97 0.035 7. BD ( 1) B 7 - N 8 / 28. BD*( 1) H 5 - N 8 1.58 0.97 0.035 7. BD ( 1) B 7 - N 8 / 29. BD*( 1) H 6 - N 8 1.58 0.97 0.035 8. CR ( 1) B 7 / 10. RY*( 1) H 1 0.55 7.38 0.057 8. CR ( 1) B 7 / 11. RY*( 1) H 2 0.55 7.38 0.057 8. CR ( 1) B 7 / 12. RY*( 1) H 3 0.55 7.38 0.057 8. CR ( 1) B 7 / 30. BD*( 1) B 7 - N 8 1.34 6.82 0.085 9. CR ( 1) N 8 / 13. RY*( 1) H 4 0.58 14.79 0.082 9. CR ( 1) N 8 / 14. RY*( 1) H 5 0.58 14.79 0.082 9. CR ( 1) N 8 / 15. RY*( 1) H 6 0.58 14.79 0.082 9. CR ( 1) N 8 / 18. RY*( 3) B 7 0.75 14.74 0.094 9. CR ( 1) N 8 / 30. BD*( 1) B 7 - N 8 0.62 14.49 0.085 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 7 1.99504 -0.34035 30(g),27(v),28(v) 2. BD ( 1) H 2 - B 7 1.99504 -0.34035 30(g),28(v),29(v) 3. BD ( 1) H 3 - B 7 1.99504 -0.34035 30(g),27(v),29(v) 4. BD ( 1) H 4 - N 8 1.99725 -0.68458 30(g),25(v),17(v) 5. BD ( 1) H 5 - N 8 1.99725 -0.68458 30(g),26(v) 6. BD ( 1) H 6 - N 8 1.99725 -0.68458 30(g),24(v) 7. BD ( 1) B 7 - N 8 1.99350 -0.56639 27(g),28(g),29(g),13(v) 14(v),15(v) 8. CR ( 1) B 7 1.99934 -6.58774 30(g),10(v),11(v),12(v) 9. CR ( 1) N 8 1.99958 -14.25494 18(v),30(g),13(v),14(v) 15(v) 10. RY*( 1) H 1 0.00017 0.79368 11. RY*( 1) H 2 0.00017 0.79368 12. RY*( 1) H 3 0.00017 0.79368 13. RY*( 1) H 4 0.00086 0.53660 14. RY*( 1) H 5 0.00086 0.53660 15. RY*( 1) H 6 0.00086 0.53660 16. RY*( 1) B 7 0.00108 0.45039 17. RY*( 2) B 7 0.00108 0.45039 18. RY*( 3) B 7 0.00048 0.48388 19. RY*( 4) B 7 0.00005 0.78671 20. RY*( 1) N 8 0.00054 1.16389 21. RY*( 2) N 8 0.00008 0.78431 22. RY*( 3) N 8 0.00008 0.78431 23. RY*( 4) N 8 0.00002 1.02429 24. BD*( 1) H 1 - B 7 0.00159 0.47621 25. BD*( 1) H 2 - B 7 0.00159 0.47621 26. BD*( 1) H 3 - B 7 0.00159 0.47621 27. BD*( 1) H 4 - N 8 0.00446 0.40645 28. BD*( 1) H 5 - N 8 0.00446 0.40645 29. BD*( 1) H 6 - N 8 0.00446 0.40645 30. BD*( 1) B 7 - N 8 0.00612 0.23178 ------------------------------- Total Lewis 17.96929 ( 99.8294%) Valence non-Lewis 0.02424 ( 0.1347%) Rydberg non-Lewis 0.00647 ( 0.0359%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -239.2215 -0.0919 -0.0238 -0.0205 17.1038 19.7904 Low frequencies --- 19.8380 611.4422 714.7434 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.8381567 2.8379427 7.7321411 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 A1 E Frequencies -- -239.2110 611.4422 714.7433 Red. masses -- 1.0078 6.2378 1.0425 Frc consts -- 0.0340 1.3740 0.3138 IR Inten -- 0.0000 32.8054 3.1732 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.32 0.00 -0.05 0.03 0.26 0.07 0.13 0.00 2 1 0.37 0.00 0.00 0.00 -0.06 0.26 0.07 0.10 0.37 3 1 -0.18 0.32 0.00 0.05 0.03 0.26 0.04 0.11 -0.37 4 1 -0.45 0.00 0.00 0.00 -0.03 -0.32 0.09 0.14 -0.54 5 1 0.22 -0.39 0.00 0.02 0.01 -0.32 0.08 0.15 0.54 6 1 0.22 0.39 0.00 -0.02 0.01 -0.32 0.09 0.16 0.01 7 5 0.00 0.00 0.00 0.00 0.00 0.55 -0.01 -0.02 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.42 -0.02 -0.04 0.00 4 5 6 E E E Frequencies -- 714.7454 1040.9759 1040.9791 Red. masses -- 1.0425 1.3062 1.3062 Frc consts -- 0.3138 0.8340 0.8340 IR Inten -- 3.1724 44.4109 44.4144 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.05 -0.42 0.06 0.14 -0.30 0.08 0.05 0.58 2 1 -0.13 0.05 0.21 0.01 0.05 0.65 0.17 0.00 -0.03 3 1 -0.11 0.08 0.22 -0.05 0.14 -0.35 0.08 -0.06 -0.55 4 1 -0.16 0.08 -0.31 0.00 -0.06 0.43 -0.08 0.00 -0.02 5 1 -0.15 0.10 -0.32 0.01 -0.08 -0.23 -0.06 0.01 -0.36 6 1 -0.14 0.08 0.62 -0.01 -0.08 -0.20 -0.06 -0.01 0.38 7 5 0.02 -0.01 0.00 -0.01 -0.13 0.00 -0.13 0.01 0.00 8 7 0.04 -0.02 0.00 0.00 0.10 0.00 0.10 0.00 0.00 7 8 9 E E A1 Frequencies -- 1205.1824 1205.1877 1209.2024 Red. masses -- 1.0632 1.0632 1.1219 Frc consts -- 0.9099 0.9099 0.9665 IR Inten -- 2.0259 2.0262 100.3244 Atom AN X Y Z X Y Z X Y Z 1 1 0.39 0.60 0.08 0.00 0.25 -0.27 0.15 -0.09 0.55 2 1 0.17 -0.13 -0.28 0.73 0.03 0.06 0.00 0.17 0.55 3 1 -0.35 0.43 0.19 0.17 -0.49 0.21 -0.15 -0.09 0.55 4 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 5 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 6 1 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 7 5 -0.02 -0.07 0.00 -0.07 0.02 0.00 0.00 0.00 -0.10 8 7 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 10 11 12 A1 E E Frequencies -- 1335.2381 1729.9276 1729.9286 Red. masses -- 1.1545 1.0659 1.0659 Frc consts -- 1.2127 1.8794 1.8794 IR Inten -- 213.1420 44.9980 45.0009 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 1 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 3 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.00 -0.18 0.54 -0.01 -0.12 0.25 0.76 0.00 0.00 5 1 0.16 0.09 0.54 -0.39 0.55 -0.12 0.09 -0.38 -0.22 6 1 -0.16 0.09 0.54 0.38 0.54 -0.13 0.10 0.39 0.22 7 5 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.11 0.00 -0.07 0.00 -0.07 0.00 0.00 13 14 15 A1 E E Frequencies -- 2471.1754 2535.0630 2535.0660 Red. masses -- 1.0227 1.1175 1.1175 Frc consts -- 3.6797 4.2312 4.2312 IR Inten -- 67.0779 252.7592 252.7191 Atom AN X Y Z X Y Z X Y Z 1 1 0.48 -0.28 -0.15 0.65 -0.38 -0.21 -0.17 0.08 0.05 2 1 0.00 0.56 -0.15 -0.02 -0.21 0.06 -0.01 0.75 -0.21 3 1 -0.48 -0.28 -0.15 0.46 0.29 0.15 0.49 0.27 0.16 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 6 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 7 5 0.00 0.00 0.04 -0.10 0.03 0.00 -0.03 -0.10 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A1 E E Frequencies -- 3467.4718 3606.0220 3606.0232 Red. masses -- 1.0225 1.0916 1.0916 Frc consts -- 7.2433 8.3632 8.3632 IR Inten -- 5.1091 32.5772 32.5773 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.00 0.56 0.15 0.00 0.77 0.26 -0.02 0.00 0.00 5 1 -0.48 -0.28 0.15 0.34 0.17 -0.13 0.57 0.34 -0.22 6 1 0.48 -0.28 0.15 -0.34 0.17 -0.13 0.57 -0.34 0.22 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.03 0.00 -0.08 0.00 -0.08 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.72838 107.23932 107.23932 X 0.00000 -0.62877 0.77759 Y 0.00000 0.77759 0.62877 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.50261 0.80767 0.80767 Rotational constants (GHZ): 72.98258 16.82910 16.82910 1 imaginary frequencies ignored. Zero-point vibrational energy 183975.9 (Joules/Mol) 43.97130 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 879.73 1028.35 1028.36 1497.73 1497.73 (Kelvin) 1733.99 1733.99 1739.77 1921.11 2488.98 2488.98 3555.47 3647.39 3647.39 4988.91 5188.25 5188.26 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073398 Thermal correction to Enthalpy= 0.074342 Thermal correction to Gibbs Free Energy= 0.047901 Sum of electronic and zero-point Energies= -83.121107 Sum of electronic and thermal Energies= -83.117781 Sum of electronic and thermal Enthalpies= -83.116837 Sum of electronic and thermal Free Energies= -83.143279 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.058 10.045 55.651 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.097 Vibrational 44.281 4.083 1.321 Vibration 1 0.971 1.008 0.430 Q Log10(Q) Ln(Q) Total Bot 0.927155D-22 -22.032848 -50.732507 Total V=0 0.157871D+11 10.198303 23.482460 Vib (Bot) 0.677223D-32 -32.169268 -74.072477 Vib (Bot) 1 0.241331D+00 -0.617387 -1.421586 Vib (V=0) 0.115314D+01 0.061882 0.142489 Vib (V=0) 1 0.105519D+01 0.023332 0.053725 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.201223D+04 3.303677 7.606998 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003345 -0.000001931 0.000031377 2 1 0.000000000 0.000003862 0.000031377 3 1 -0.000003345 -0.000001931 0.000031377 4 1 0.000000000 0.000021908 0.000022503 5 1 -0.000018973 -0.000010954 0.000022503 6 1 0.000018973 -0.000010954 0.000022503 7 5 0.000000000 0.000000000 -0.000225342 8 7 0.000000000 0.000000000 0.000063703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225342 RMS 0.000050330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00218 0.02172 0.02172 0.04649 0.05674 Eigenvalues --- 0.05674 0.08517 0.08518 0.12439 0.15206 Eigenvalues --- 0.15206 0.18838 0.29884 0.50804 0.50804 Eigenvalues --- 0.57478 0.95891 0.95892 Eigenvalue 1 is -2.18D-03 should be greater than 0.000000 Eigenvector: X4 Y5 Y6 X2 Y3 1 -0.44574 -0.38602 0.38602 0.36695 0.31778 Y1 X5 X6 X3 X1 1 -0.31778 0.22287 0.22287 -0.18347 -0.18347 Angle between quadratic step and forces= 30.21 degrees. ClnCor: largest displacement from symmetrization is 7.96D-08 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. TrRot= 0.000000 0.000000 -0.000094 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.91213 0.00000 0.00000 0.00023 0.00023 1.91236 Y1 -1.10397 0.00000 0.00000 -0.00013 -0.00013 -1.10410 Z1 -2.40033 0.00003 0.00000 0.00002 -0.00007 -2.40040 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.20794 0.00000 0.00000 0.00027 0.00027 2.20821 Z2 -2.40033 0.00003 0.00000 0.00002 -0.00007 -2.40040 X3 -1.91213 0.00000 0.00000 -0.00023 -0.00023 -1.91236 Y3 -1.10397 0.00000 0.00000 -0.00013 -0.00013 -1.10410 Z3 -2.40033 0.00003 0.00000 0.00002 -0.00007 -2.40040 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 1.81763 0.00002 0.00000 0.00005 0.00005 1.81768 Z4 2.06396 0.00002 0.00000 0.00049 0.00039 2.06436 X5 -1.57412 -0.00002 0.00000 -0.00004 -0.00004 -1.57416 Y5 -0.90882 -0.00001 0.00000 -0.00002 -0.00002 -0.90884 Z5 2.06396 0.00002 0.00000 0.00049 0.00039 2.06436 X6 1.57412 0.00002 0.00000 0.00004 0.00004 1.57416 Y6 -0.90882 -0.00001 0.00000 -0.00002 -0.00002 -0.90884 Z6 2.06396 0.00002 0.00000 0.00049 0.00039 2.06436 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -1.80435 -0.00023 0.00000 -0.00122 -0.00132 -1.80566 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 1.43297 0.00006 0.00000 0.00046 0.00036 1.43334 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.001316 0.001800 YES RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-1.727676D-07 Optimization completed. -- Stationary point found. 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INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 12:53:12 2009.