Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5276. 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: EM64W-G09RevD.01 13-Apr-2013 19-Nov-2013 ****************************************** %chk=E:\3rdyearlab\Aromaticity\BN-BN\BNopt1forfreq.chk Default route: MaxDisk=10GB ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 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=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------- BNBNfreq -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. -2.64593 0. H -2.09512 -1.20962 0. H -2.29144 1.32297 0. H 0. 2.41924 0. H 2.29144 1.32297 0. H 2.09512 -1.20962 0. N 0. 1.40955 0. N -1.2207 -0.70477 0. N 1.2207 -0.70477 0. B 1.2566 0.7255 0. B -1.2566 0.7255 0. B 0. -1.451 0. 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 0.000000 -2.645932 0.000000 2 1 0 -2.095123 -1.209620 0.000000 3 1 0 -2.291444 1.322966 0.000000 4 1 0 0.000000 2.419240 0.000000 5 1 0 2.291444 1.322966 0.000000 6 1 0 2.095123 -1.209620 0.000000 7 7 0 0.000000 1.409548 0.000000 8 7 0 -1.220704 -0.704774 0.000000 9 7 0 1.220704 -0.704774 0.000000 10 5 0 1.256603 0.725500 0.000000 11 5 0 -1.256603 0.725500 0.000000 12 5 0 0.000000 -1.451000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540184 0.000000 3 H 4.582888 2.540184 0.000000 4 H 5.065172 4.190246 2.540184 0.000000 5 H 4.582888 5.065171 4.582888 2.540184 0.000000 6 H 2.540184 4.190246 5.065171 4.190246 2.540184 7 N 4.055480 3.354040 2.293079 1.009692 2.293079 8 N 2.293079 1.009692 2.293080 3.354040 4.055479 9 N 2.293079 3.354039 4.055479 3.354040 2.293080 10 B 3.598000 3.870240 3.598000 2.108982 1.194932 11 B 3.598000 2.108982 1.194932 2.108982 3.598000 12 B 1.194932 2.108982 3.598000 3.870240 3.598000 6 7 8 9 10 6 H 0.000000 7 N 3.354040 0.000000 8 N 3.354039 2.441409 0.000000 9 N 1.009692 2.441409 2.441408 0.000000 10 B 2.108982 1.430725 2.860548 1.430724 0.000000 11 B 3.870240 1.430725 1.430724 2.860548 2.513206 12 B 2.108982 2.860548 1.430724 1.430724 2.513206 11 12 11 B 0.000000 12 B 2.513206 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -2.645932 0.000000 2 1 0 -2.095123 -1.209620 0.000000 3 1 0 -2.291444 1.322966 0.000000 4 1 0 0.000000 2.419240 0.000000 5 1 0 2.291444 1.322966 0.000000 6 1 0 2.095123 -1.209620 0.000000 7 7 0 0.000000 1.409548 0.000000 8 7 0 -1.220704 -0.704774 0.000000 9 7 0 1.220704 -0.704774 0.000000 10 5 0 1.256603 0.725500 0.000000 11 5 0 -1.256603 0.725500 0.000000 12 5 0 0.000000 -1.451000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2680746 5.2680746 2.6340373 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7375358205 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.88D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=33472998. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684582143 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 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 symmetry-blocked form, NReq=33413847. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.39D-14 6.67D-09 XBig12= 4.71D+01 3.45D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.39D-14 6.67D-09 XBig12= 5.80D+00 6.87D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.86D-01 8.93D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 2.34D-03 9.41D-03. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 2.46D-05 8.62D-04. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.26D-07 5.02D-05. 11 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 4.34D-10 4.22D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 5.82D-13 1.25D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 104 with 15 vectors. Isotropic polarizability for W= 0.000000 50.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74681 -6.74681 Alpha occ. eigenvalues -- -6.74681 -0.88850 -0.83512 -0.83512 -0.55131 Alpha occ. eigenvalues -- -0.52454 -0.52454 -0.43400 -0.43400 -0.43196 Alpha occ. eigenvalues -- -0.38649 -0.36128 -0.31995 -0.31995 -0.27590 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02421 0.02421 0.08955 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16905 0.19643 0.19643 0.24253 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28708 0.34558 0.34558 Alpha virt. eigenvalues -- 0.42110 0.45497 0.45497 0.47913 0.47913 Alpha virt. eigenvalues -- 0.50083 0.55301 0.55301 0.63671 0.67003 Alpha virt. eigenvalues -- 0.76391 0.76391 0.79019 0.79019 0.83805 Alpha virt. eigenvalues -- 0.83805 0.87431 0.88028 0.88500 0.88912 Alpha virt. eigenvalues -- 0.88912 1.02091 1.07217 1.07217 1.09347 Alpha virt. eigenvalues -- 1.11083 1.12904 1.20957 1.20957 1.24708 Alpha virt. eigenvalues -- 1.24708 1.30852 1.30852 1.31037 1.42166 Alpha virt. eigenvalues -- 1.42166 1.49852 1.66261 1.74466 1.74466 Alpha virt. eigenvalues -- 1.80261 1.80261 1.84793 1.84793 1.91395 Alpha virt. eigenvalues -- 1.93276 1.93276 1.98908 2.14866 2.14866 Alpha virt. eigenvalues -- 2.29921 2.32517 2.33072 2.33072 2.34732 Alpha virt. eigenvalues -- 2.34732 2.35659 2.37690 2.37690 2.44112 Alpha virt. eigenvalues -- 2.47236 2.49612 2.49612 2.59839 2.59839 Alpha virt. eigenvalues -- 2.71111 2.71111 2.73527 2.90054 2.90054 Alpha virt. eigenvalues -- 2.90123 3.11330 3.14823 3.14823 3.15242 Alpha virt. eigenvalues -- 3.44218 3.44218 3.56575 3.62908 3.62908 Alpha virt. eigenvalues -- 4.02021 4.16616 4.16616 4.31295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779573 -0.003443 -0.000098 0.000008 -0.000098 -0.003443 2 H -0.003443 0.455277 -0.003443 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003443 0.779573 -0.003443 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003443 0.455277 -0.003443 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003443 0.779573 -0.003443 6 H -0.003443 -0.000107 0.000008 -0.000107 -0.003443 0.455277 7 N -0.000062 0.002241 -0.037326 0.356192 -0.037326 0.002241 8 N -0.037326 0.356192 -0.037326 0.002241 -0.000062 0.002241 9 N -0.037326 0.002241 -0.000062 0.002241 -0.037326 0.356192 10 B 0.002906 0.000832 0.002906 -0.030038 0.383119 -0.030038 11 B 0.002906 -0.030038 0.383119 -0.030038 0.002906 0.000832 12 B 0.383119 -0.030038 0.002906 0.000832 0.002906 -0.030038 7 8 9 10 11 12 1 H -0.000062 -0.037326 -0.037326 0.002906 0.002906 0.383119 2 H 0.002241 0.356192 0.002241 0.000832 -0.030038 -0.030038 3 H -0.037326 -0.037326 -0.000062 0.002906 0.383119 0.002906 4 H 0.356192 0.002241 0.002241 -0.030038 -0.030038 0.000832 5 H -0.037326 -0.000062 -0.037326 0.383119 0.002906 0.002906 6 H 0.002241 0.002241 0.356192 -0.030038 0.000832 -0.030038 7 N 6.335164 -0.026631 -0.026631 0.460159 0.460159 -0.017036 8 N -0.026631 6.335164 -0.026631 -0.017036 0.460159 0.460159 9 N -0.026631 -0.026631 6.335164 0.460159 -0.017036 0.460159 10 B 0.460159 -0.017036 0.460159 3.477627 -0.009035 -0.009035 11 B 0.460159 0.460159 -0.017036 -0.009035 3.477627 -0.009035 12 B -0.017036 0.460159 0.460159 -0.009035 -0.009035 3.477627 Mulliken charges: 1 1 H -0.086716 2 H 0.250386 3 H -0.086716 4 H 0.250386 5 H -0.086716 6 H 0.250386 7 N -0.471144 8 N -0.471144 9 N -0.471144 10 B 0.307474 11 B 0.307474 12 B 0.307474 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220758 8 N -0.220758 9 N -0.220758 10 B 0.220758 11 B 0.220758 12 B 0.220758 APT charges: 1 1 H -0.206389 2 H 0.188880 3 H -0.206395 4 H 0.188888 5 H -0.206395 6 H 0.188880 7 N -0.820577 8 N -0.820531 9 N -0.820531 10 B 0.838031 11 B 0.838031 12 B 0.838025 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 7 N -0.631688 8 N -0.631651 9 N -0.631651 10 B 0.631636 11 B 0.631636 12 B 0.631636 Electronic spatial extent (au): = 476.2859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2434 YY= -33.2434 ZZ= -36.8217 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1928 YY= 1.1928 ZZ= -2.3855 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3910 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3910 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8853 YYYY= -303.8853 ZZZZ= -36.6055 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2951 XXZZ= -61.7582 YYZZ= -61.7582 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977375358205D+02 E-N=-9.594770785347D+02 KE= 2.403792243034D+02 Symmetry A1 KE= 1.512548557126D+02 Symmetry A2 KE= 2.950869558745D+00 Symmetry B1 KE= 8.093634892432D+01 Symmetry B2 KE= 5.237150107723D+00 Exact polarizability: 62.447 0.000 62.446 0.000 0.000 27.639 Approx polarizability: 84.830 0.000 84.830 0.000 0.000 40.288 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 --- -12.1146 -11.8808 -8.1025 -0.0097 0.0464 0.0700 Low frequencies --- 289.1792 289.1896 403.7656 Diagonal vibrational polarizability: 7.3655461 7.3647915 14.2036257 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 E" E" A2" Frequencies -- 289.1791 289.1895 403.7656 Red. masses -- 2.9284 2.9284 1.9254 Frc consts -- 0.1443 0.1443 0.1849 IR Inten -- 0.0000 0.0000 23.9189 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.18 0.00 0.00 0.67 0.00 0.00 -0.53 2 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 -0.16 3 1 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 -0.53 4 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 -0.16 5 1 0.00 0.00 0.67 0.00 0.00 -0.18 0.00 0.00 -0.53 6 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.16 7 7 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 0.13 8 7 0.00 0.00 0.24 0.00 0.00 -0.06 0.00 0.00 0.13 9 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 0.13 10 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 -0.10 11 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 -0.10 12 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 -0.10 4 5 6 E' E' E" Frequencies -- 524.7797 524.7800 708.3609 Red. masses -- 6.4513 6.4514 1.1571 Frc consts -- 1.0468 1.0468 0.3421 IR Inten -- 0.6410 0.6407 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 -0.09 0.00 0.07 -0.34 0.00 0.00 0.00 0.03 2 1 0.32 0.13 0.00 -0.01 0.20 0.00 0.00 0.00 0.77 3 1 -0.31 -0.03 0.00 0.13 -0.28 0.00 0.00 0.00 0.09 4 1 0.17 0.09 0.00 -0.05 0.35 0.00 0.00 0.00 -0.21 5 1 -0.33 -0.12 0.00 0.04 -0.26 0.00 0.00 0.00 -0.13 6 1 0.28 -0.02 0.00 -0.16 0.24 0.00 0.00 0.00 -0.57 7 7 -0.17 0.09 0.00 0.05 0.35 0.00 0.00 0.00 0.02 8 7 0.28 0.22 0.00 0.17 -0.10 0.00 0.00 0.00 -0.07 9 7 0.16 -0.24 0.00 -0.29 0.02 0.00 0.00 0.00 0.05 10 5 -0.28 -0.20 0.00 -0.14 0.06 0.00 0.00 0.00 0.05 11 5 -0.17 0.21 0.00 0.27 -0.05 0.00 0.00 0.00 -0.04 12 5 0.13 -0.09 0.00 -0.03 -0.35 0.00 0.00 0.00 -0.01 7 8 9 E" A2" A1' Frequencies -- 708.4012 730.8894 864.2814 Red. masses -- 1.1571 1.2620 7.4063 Frc consts -- 0.3421 0.3972 3.2596 IR Inten -- 0.0000 60.2242 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 -0.02 0.00 2 1 0.00 0.00 -0.21 0.00 0.00 0.56 -0.36 -0.21 0.00 3 1 0.00 0.00 0.09 0.00 0.00 0.08 -0.02 0.01 0.00 4 1 0.00 0.00 0.77 0.00 0.00 0.56 0.00 0.41 0.00 5 1 0.00 0.00 0.03 0.00 0.00 0.08 0.02 0.01 0.00 6 1 0.00 0.00 -0.57 0.00 0.00 0.56 0.36 -0.21 0.00 7 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.41 0.00 8 7 0.00 0.00 0.02 0.00 0.00 0.02 -0.35 -0.20 0.00 9 7 0.00 0.00 0.05 0.00 0.00 0.02 0.35 -0.20 0.00 10 5 0.00 0.00 -0.01 0.00 0.00 -0.09 0.01 0.00 0.00 11 5 0.00 0.00 -0.04 0.00 0.00 -0.09 -0.01 0.00 0.00 12 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 10 11 12 E" E" A2" Frequencies -- 927.6577 927.6589 936.8128 Red. masses -- 1.4792 1.4792 1.4557 Frc consts -- 0.7500 0.7500 0.7527 IR Inten -- 0.0000 0.0000 235.5009 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.20 0.00 0.00 0.75 0.00 0.00 0.49 2 1 0.00 0.00 0.17 0.00 0.00 -0.05 0.00 0.00 -0.27 3 1 0.00 0.00 -0.55 0.00 0.00 -0.55 0.00 0.00 0.49 4 1 0.00 0.00 -0.05 0.00 0.00 0.17 0.00 0.00 -0.27 5 1 0.00 0.00 0.75 0.00 0.00 -0.20 0.00 0.00 0.49 6 1 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.27 7 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 8 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 9 7 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.06 10 5 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 -0.10 11 5 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.10 12 5 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 -0.10 13 14 15 ?A ?A ?A Frequencies -- 944.3426 944.3469 944.7797 Red. masses -- 1.6477 1.6477 5.7237 Frc consts -- 0.8657 0.8657 3.0102 IR Inten -- 0.0039 0.0040 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.13 0.00 0.68 -0.04 0.00 0.00 0.42 0.00 2 1 -0.18 0.26 0.00 -0.04 -0.12 0.00 0.01 0.01 0.00 3 1 0.33 0.38 0.00 0.16 0.48 0.00 0.37 -0.20 0.00 4 1 -0.08 -0.09 0.00 0.31 -0.02 0.00 0.00 -0.01 0.00 5 1 -0.37 0.57 0.00 -0.02 -0.22 0.00 -0.37 -0.21 0.00 6 1 0.17 0.17 0.00 0.06 0.23 0.00 -0.01 0.01 0.00 7 7 -0.01 -0.09 0.00 0.05 -0.02 0.00 0.00 0.01 0.00 8 7 -0.04 0.03 0.00 -0.07 -0.05 0.00 -0.01 0.00 0.00 9 7 0.07 0.00 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 10 5 -0.08 0.08 0.00 -0.10 -0.09 0.00 -0.34 -0.20 0.00 11 5 0.12 0.02 0.00 -0.04 0.11 0.00 0.34 -0.20 0.00 12 5 -0.03 -0.13 0.00 0.11 -0.03 0.00 0.00 0.40 0.00 16 17 18 A2' E' E' Frequencies -- 1051.6294 1080.3499 1080.3541 Red. masses -- 1.0304 1.2591 1.2590 Frc consts -- 0.6714 0.8658 0.8658 IR Inten -- 0.0000 0.1985 0.1994 Atom AN X Y Z X Y Z X Y Z 1 1 0.49 0.00 0.00 -0.50 -0.01 0.00 0.13 -0.05 0.00 2 1 -0.15 0.26 0.00 0.05 -0.16 0.00 -0.31 0.51 0.00 3 1 -0.25 -0.43 0.00 -0.21 -0.30 0.00 -0.15 -0.34 0.00 4 1 0.30 0.00 0.00 0.60 -0.01 0.00 -0.16 -0.04 0.00 5 1 -0.25 0.43 0.00 -0.11 0.09 0.00 0.24 -0.44 0.00 6 1 -0.15 -0.26 0.00 0.20 0.39 0.00 0.24 0.36 0.00 7 7 0.02 0.00 0.00 0.09 -0.01 0.00 -0.02 -0.03 0.00 8 7 -0.01 0.02 0.00 -0.02 -0.04 0.00 -0.05 0.08 0.00 9 7 -0.01 -0.02 0.00 0.01 0.07 0.00 0.06 0.05 0.00 10 5 0.00 -0.01 0.00 -0.05 -0.02 0.00 0.00 -0.03 0.00 11 5 0.00 0.01 0.00 -0.04 0.00 0.00 0.02 -0.03 0.00 12 5 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.05 0.00 19 20 21 A2' A2' E' Frequencies -- 1244.8945 1313.7178 1399.8810 Red. masses -- 4.3523 1.4673 1.9471 Frc consts -- 3.9740 1.4920 2.2481 IR Inten -- 0.0000 0.0000 10.8334 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 0.00 0.00 -0.25 0.00 0.00 0.45 0.03 0.00 2 1 -0.19 0.33 0.00 -0.26 0.44 0.00 0.15 -0.09 0.00 3 1 0.14 0.25 0.00 0.12 0.21 0.00 0.23 0.25 0.00 4 1 0.38 0.00 0.00 0.51 0.00 0.00 0.59 0.02 0.00 5 1 0.14 -0.25 0.00 0.12 -0.21 0.00 0.15 -0.05 0.00 6 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 0.27 0.34 0.00 7 7 0.15 0.00 0.00 -0.11 0.00 0.00 -0.07 0.02 0.00 8 7 -0.07 0.13 0.00 0.05 -0.09 0.00 0.06 0.06 0.00 9 7 -0.07 -0.13 0.00 0.05 0.09 0.00 0.02 -0.07 0.00 10 5 -0.14 0.25 0.00 0.01 -0.01 0.00 0.04 0.08 0.00 11 5 -0.14 -0.25 0.00 0.01 0.01 0.00 -0.03 -0.15 0.00 12 5 0.29 0.00 0.00 -0.01 0.00 0.00 -0.20 0.02 0.00 22 23 24 E' E' E' Frequencies -- 1399.8972 1491.8294 1491.8313 Red. masses -- 1.9471 4.2334 4.2332 Frc consts -- 2.2482 5.5511 5.5508 IR Inten -- 10.8233 494.0799 494.1127 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.10 0.00 -0.06 -0.19 0.00 0.24 -0.05 0.00 2 1 0.27 -0.52 0.00 0.31 -0.50 0.00 0.00 0.18 0.00 3 1 -0.10 -0.32 0.00 0.21 0.08 0.00 -0.03 0.22 0.00 4 1 0.16 -0.09 0.00 0.16 0.09 0.00 -0.59 0.02 0.00 5 1 0.20 -0.40 0.00 -0.16 0.18 0.00 -0.13 -0.15 0.00 6 1 -0.16 -0.41 0.00 -0.27 -0.34 0.00 -0.16 -0.40 0.00 7 7 -0.02 -0.08 0.00 -0.07 0.09 0.00 0.27 0.02 0.00 8 7 -0.05 0.05 0.00 -0.12 0.25 0.00 0.12 -0.02 0.00 9 7 0.08 0.02 0.00 0.04 0.21 0.00 0.16 0.14 0.00 10 5 -0.11 0.16 0.00 0.09 -0.24 0.00 -0.18 -0.02 0.00 11 5 0.12 0.10 0.00 0.01 -0.22 0.00 -0.20 -0.10 0.00 12 5 -0.05 -0.07 0.00 0.07 -0.17 0.00 -0.26 -0.04 0.00 25 26 27 E' E' A1' Frequencies -- 2641.0595 2641.0599 2650.9794 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5152 4.5152 4.5585 IR Inten -- 283.5876 283.5556 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.21 0.00 0.00 0.78 0.00 0.00 0.57 0.00 2 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 3 1 0.50 -0.29 0.00 -0.50 0.29 0.00 0.50 -0.29 0.00 4 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.68 0.39 0.00 0.18 0.10 0.00 -0.50 -0.29 0.00 6 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 5 -0.06 -0.04 0.00 -0.02 -0.01 0.00 0.05 0.03 0.00 11 5 -0.05 0.03 0.00 0.05 -0.03 0.00 -0.05 0.03 0.00 12 5 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 28 29 30 A1' E' E' Frequencies -- 3641.8194 3643.6405 3643.6416 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4145 8.4175 8.4175 IR Inten -- 0.0000 39.7306 39.7196 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 0.00 0.00 0.00 2 1 -0.50 -0.29 0.00 0.68 0.39 0.00 0.18 0.10 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.58 0.00 0.00 0.21 0.00 0.00 0.79 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.50 -0.29 0.00 0.50 -0.29 0.00 -0.50 0.29 0.00 7 7 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 8 7 0.04 0.02 0.00 -0.05 -0.03 0.00 -0.01 -0.01 0.00 9 7 -0.04 0.02 0.00 -0.04 0.02 0.00 0.04 -0.02 0.00 10 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 5 and mass 11.00931 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.58080 342.58080 685.16160 X 0.77334 -0.63399 0.00000 Y 0.63399 0.77334 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25283 0.25283 0.12641 Rotational constants (GHZ): 5.26807 5.26807 2.63404 Zero-point vibrational energy 245747.7 (Joules/Mol) 58.73511 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.06 416.08 580.93 755.04 755.04 (Kelvin) 1019.17 1019.23 1051.59 1243.51 1334.69 1334.69 1347.86 1358.70 1358.70 1359.33 1513.06 1554.38 1554.39 1791.12 1890.14 2014.11 2014.14 2146.41 2146.41 3799.89 3799.89 3814.16 5239.76 5242.38 5242.38 Zero-point correction= 0.093600 (Hartree/Particle) Thermal correction to Energy= 0.098815 Thermal correction to Enthalpy= 0.099759 Thermal correction to Gibbs Free Energy= 0.067163 Sum of electronic and zero-point Energies= -242.590982 Sum of electronic and thermal Energies= -242.585767 Sum of electronic and thermal Enthalpies= -242.584823 Sum of electronic and thermal Free Energies= -242.617419 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.007 20.460 68.604 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.329 Vibrational 60.230 14.499 7.183 Vibration 1 0.686 1.694 1.479 Vibration 2 0.686 1.694 1.479 Vibration 3 0.769 1.462 0.949 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.127959D-30 -30.892928 -71.133594 Total V=0 0.144597D+13 12.160159 27.999801 Vib (Bot) 0.263548D-42 -42.579141 -98.042095 Vib (Bot) 1 0.661593D+00 -0.179409 -0.413105 Vib (Bot) 2 0.661565D+00 -0.179427 -0.413146 Vib (Bot) 3 0.440215D+00 -0.356335 -0.820492 Vib (Bot) 4 0.306234D+00 -0.513947 -1.183406 Vib (Bot) 5 0.306234D+00 -0.513947 -1.183407 Vib (V=0) 0.297814D+01 0.473946 1.091300 Vib (V=0) 1 0.132928D+01 0.123616 0.284637 Vib (V=0) 2 0.132926D+01 0.123609 0.284621 Vib (V=0) 3 0.116618D+01 0.066764 0.153729 Vib (V=0) 4 0.108633D+01 0.035961 0.082802 Vib (V=0) 5 0.108633D+01 0.035960 0.082802 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169182D+05 4.228355 9.736146 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000092852 0.000000000 2 1 -0.000009963 -0.000005752 0.000000000 3 1 -0.000080412 0.000046426 0.000000000 4 1 0.000000000 0.000011505 0.000000000 5 1 0.000080412 0.000046426 0.000000000 6 1 0.000009963 -0.000005752 0.000000000 7 7 0.000000000 -0.000084900 0.000000000 8 7 0.000073525 0.000042450 0.000000000 9 7 -0.000073525 0.000042450 0.000000000 10 5 -0.000211771 -0.000122266 0.000000000 11 5 0.000211771 -0.000122266 0.000000000 12 5 0.000000000 0.000244532 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244532 RMS 0.000079455 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. ITU= 0 Eigenvalues --- 0.00859 0.00860 0.01374 0.02642 0.03928 Eigenvalues --- 0.03928 0.04347 0.04703 0.04703 0.05456 Eigenvalues --- 0.05456 0.08135 0.08135 0.13844 0.16559 Eigenvalues --- 0.16559 0.17006 0.17464 0.22365 0.32872 Eigenvalues --- 0.32872 0.59995 0.59996 0.71547 0.74156 Eigenvalues --- 0.99764 0.99764 1.15119 1.15119 1.15382 Angle between quadratic step and forces= 28.44 degrees. ClnCor: largest displacement from symmetrization is 8.32D-09 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.98D-15 for atom 5. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 -5.00009 -0.00009 0.00000 -0.00001 -0.00001 -5.00010 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -3.95921 -0.00001 0.00000 0.00013 0.00013 -3.95908 Y2 -2.28585 -0.00001 0.00000 0.00008 0.00008 -2.28577 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -4.33020 -0.00008 0.00000 -0.00001 -0.00001 -4.33021 Y3 2.50004 0.00005 0.00000 0.00001 0.00001 2.50005 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 4.57170 0.00001 0.00000 -0.00015 -0.00015 4.57155 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 4.33020 0.00008 0.00000 0.00001 0.00001 4.33021 Y5 2.50004 0.00005 0.00000 0.00001 0.00001 2.50005 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 3.95921 0.00001 0.00000 -0.00013 -0.00013 3.95908 Y6 -2.28585 -0.00001 0.00000 0.00008 0.00008 -2.28577 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 2.66366 -0.00008 0.00000 -0.00017 -0.00017 2.66349 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -2.30680 0.00007 0.00000 0.00014 0.00014 -2.30665 Y8 -1.33183 0.00004 0.00000 0.00008 0.00008 -1.33175 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 2.30680 -0.00007 0.00000 -0.00014 -0.00014 2.30665 Y9 -1.33183 0.00004 0.00000 0.00008 0.00008 -1.33175 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 2.37464 -0.00021 0.00000 -0.00034 -0.00034 2.37430 Y10 1.37100 -0.00012 0.00000 -0.00020 -0.00020 1.37080 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -2.37464 0.00021 0.00000 0.00034 0.00034 -2.37430 Y11 1.37100 -0.00012 0.00000 -0.00020 -0.00020 1.37080 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y12 -2.74199 0.00024 0.00000 0.00039 0.00039 -2.74160 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.000393 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-1.646477D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-134|Freq|RB3LYP|6-31G(d,p)|B3H6N3|JK1911|19 -Nov-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||BNBNfreq||0,1| H,0.0000001643,-2.645932,0.|H,-2.0951229993,-1.2096200012,0.|H,-2.2914 444109,1.3229658577,0.|H,-0.0000001503,2.4192397421,0.|H,2.2914442465, 1.3229661423,0.|H,2.0951231496,-1.2096197409,0.|N,-0.0000000875,1.4095 48,0.|N,-1.2207043321,-0.7047740758,0.|N,1.2207044196,-0.7047739242,0. |B,1.2566029202,0.7255001383,0.|B,-1.2566030103,0.7254999822,0.|B,0.00 00000901,-1.4510001205,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-24 2.6845821|RMSD=4.398e-009|RMSF=7.946e-005|ZeroPoint=0.0936004|Thermal= 0.0988152|Dipole=0.,0.,0.|DipoleDeriv=-0.130663,0.,0.,0.,-0.3636235,0. ,0.,0.,-0.1248805,0.1409651,-0.0237248,0.,-0.0236812,0.1683333,0.,0.,0 .,0.2573416,-0.3054016,0.1008575,0.,0.1008592,-0.1888938,0.,0.,0.,-0.1 248895,0.1820226,-0.0000105,0.,0.0000113,0.127285,0.,0.,0.,0.2573577,- 0.3054016,-0.1008575,0.,-0.1008592,-0.1888938,0.,0.,0.,-0.1248895,0.14 09651,0.0237248,0.,0.0236812,0.1683333,0.,0.,0.,0.2573416,-1.3277329,0 .,0.,0.,-0.648843,0.,0.,0.,-0.4851536,-0.8185357,0.2939522,0.,0.293947 3,-1.15793,0.,0.,0.,-0.4851267,-0.8185356,-0.2939522,0.,-0.2939473,-1. 1579301,0.,0.,0.,-0.4851267,1.0316894,-0.085015,0.,-0.085017,1.1297293 ,0.,0.,0.,0.3526753,1.0316893,0.085015,0.,0.085017,1.1297293,0.,0.,0., 0.3526753,1.1788786,0.0000282,0.,0.0000273,0.9825463,0.,0.,0.,0.352649 1|Polar=62.4472664,0.,62.4455684,0.,0.,27.6385638|PG=D03H [3C2(H1B1.N1 H1)]|NImag=0||0.04340144,-0.00000001,0.24513513,0.,0.,0.02099329,0.002 03294,0.00009804,0.,0.36860383,-0.00074242,-0.00016274,0.,0.18090414,0 .15971553,0.,0.,-0.00291591,0.,0.,0.01850480,0.00003662,0.00020919,0., 0.00010700,0.00120961,0.,0.19470172,0.00112875,-0.00073583,0.,0.000369 29,0.00176264,0.,-0.08735324,0.09383485,0.,0.,-0.00048531,0.,0.,-0.002 91594,0.,0.,0.02099329,0.00018133,-0.00000002,0.,0.00011801,-0.0013873 9,0.,0.00066521,0.00153208,0.,0.05527003,0.00000002,0.00003643,0.,0.00 035843,-0.00047631,0.,0.00069162,0.00120499,0.,-0.00000078,0.47304934, 0.,0.,-0.00055769,0.,0.,0.00127899,0.,0.,-0.00291591,0.,0.,0.01850480, 0.00003662,-0.00020919,0.,0.00007266,-0.00006272,0.,-0.00112206,-0.000 45978,0.,0.00066504,-0.00069148,0.,0.19470169,-0.00112875,-0.00073583, 0.,-0.00006277,0.00014510,0.,0.00045978,0.00042285,0.,-0.00153180,0.00 120460,0.,0.08735326,0.09383487,0.,0.,-0.00048531,0.,0.,-0.00055769,0. ,0.,-0.00048531,0.,0.,-0.00291594,0.,0.,0.02099329,0.00203294,-0.00009 804,0.,-0.00077348,0.00087295,0.,0.00007266,0.00006277,0.,0.00011793,- 0.00035844,0.,0.00010700,-0.00036930,0.,0.36860388,0.00074242,-0.00016 274,0.,-0.00087295,0.00041503,0.,0.00006272,0.00014510,0.,0.00138729,- 0.00047608,0.,-0.00120961,0.00176264,0.,-0.18090411,0.15971549,0.,0.,- 0.00291591,0.,0.,0.00128008,0.,0.,-0.00055769,0.,0.,0.00127789,0.,0.,- 0.00291594,0.,0.,0.01850480,0.00303872,0.,0.,0.00223281,0.00114627,0., -0.01985102,-0.01305246,0.,-0.05933020,-0.00000062,0.,-0.01985102,0.01 305246,0.,0.00223281,-0.00114627,0.,0.59763661,0.,-0.00064907,0.,0.000 68954,-0.00591712,0.,0.01037817,0.00977938,0.,-0.00000094,-0.45494488, 0.,-0.01037818,0.00977938,0.,-0.00068954,-0.00591711,0.,-0.00000001,0. 77177674,0.,0.,-0.00048761,0.,0.,0.00436552,0.,0.,0.01117819,0.,0.,-0. 01929461,0.,0.,0.01117819,0.,0.,0.00436552,0.,0.,0.07148706,0.00121378 ,0.00178360,0.,-0.35604189,-0.17130563,0.,0.00352978,0.02387709,0.,-0. 00467511,-0.00329869,0.,0.00027287,-0.00159686,0.,-0.00308455,-0.00376 026,0.,0.02219204,-0.03209502,0.,0.72824170,0.02521423,-0.01128542,0., -0.17130596,-0.15823319,0.,0.00044645,-0.01360142,0.,-0.00284195,0.000 99093,0.,-0.00159686,0.00211677,0.,-0.00421700,-0.00059963,0.,-0.04942 347,-0.02487269,0.,0.07540490,0.64117165,0.,0.,0.01117819,0.,0.,-0.019 29461,0.,0.,0.01117819,0.,0.,0.00436576,0.,0.,-0.00048761,0.,0.,0.0043 6576,0.,0.,0.00803692,0.,0.,0.07148706,0.00121378,-0.00178359,0.,-0.00 308456,0.00376026,0.,0.00027287,0.00159686,0.,-0.00467457,0.00329843,0 .,0.00352978,-0.02387709,0.,-0.35604193,0.17130561,0.,0.02219203,0.032 09503,0.,-0.04840505,0.00866422,0.,0.72824172,-0.02521423,-0.01128542, 0.,0.00421700,-0.00059963,0.,0.00159686,0.00211677,0.,0.00284170,0.000 99026,0.,-0.00044645,-0.01360142,0.,0.17130593,-0.15823315,0.,0.049423 48,-0.02487268,0.,-0.00866423,0.04572440,0.,-0.07540488,0.64117163,0., 0.,0.01117819,0.,0.,0.00436576,0.,0.,-0.00048761,0.,0.,0.00436552,0.,0 .,0.01117819,0.,0.,-0.01929461,0.,0.,0.00803692,0.,0.,0.00803692,0.,0. ,0.07148706,-0.00418969,-0.00145125,0.,-0.00017471,0.00124458,0.,0.001 12741,-0.00072986,0.,0.00699460,-0.00528514,0.,-0.17989641,-0.07799330 ,0.,0.00245074,0.02869062,0.,-0.25224417,0.09758880,0.,-0.00929734,0.0 2118869,0.,-0.10286922,-0.03578695,0.,0.55101459,0.00233935,0.00238611 ,0.,0.00124387,-0.00160983,0.,-0.00452118,-0.00293047,0.,0.02606758,-0 .01106266,0.,-0.07799355,-0.08983759,0.,-0.00266232,-0.00652027,0.,0.0 5045648,-0.13854751,0.,0.02118792,-0.03376502,0.,0.01134239,-0.2879247 2,0.,0.01044643,0.53894945,0.,0.,0.00369238,0.,0.,-0.00035684,0.,0.,0. 00369237,0.,0.,-0.00187594,0.,0.,-0.04288487,0.,0.,-0.00187589,0.,0.,- 0.04744616,0.,0.,-0.00397646,0.,0.,-0.04744578,0.,0.,0.13262271,-0.004 18969,0.00145125,0.,0.00245074,-0.02869062,0.,-0.17989643,0.07799329,0 .,0.00699631,0.00528643,0.,0.00112741,0.00072987,0.,-0.00017471,-0.001 24458,0.,-0.25224416,-0.09758881,0.,-0.10286922,0.03578697,0.,-0.00929 733,-0.02118869,0.,-0.03929387,0.01681325,0.,0.55101459,-0.00233935,0. 00238611,0.,0.00266232,-0.00652027,0.,0.07799354,-0.08983757,0.,-0.026 06563,-0.01106281,0.,0.00452118,-0.00293046,0.,-0.00124387,-0.00160983 ,0.,-0.05045649,-0.13854753,0.,-0.01134237,-0.28792472,0.,-0.02118791, -0.03376503,0.,-0.01681326,0.04826164,0.,-0.01044642,0.53894945,0.,0., 0.00369238,0.,0.,-0.00187589,0.,0.,-0.04288487,0.,0.,-0.00187659,0.,0. ,0.00369237,0.,0.,-0.00035684,0.,0.,-0.04744616,0.,0.,-0.04744578,0.,0 .,-0.00397646,0.,0.,0.00292822,0.,0.,0.13262271,-0.04480801,0.00000023 ,0.,-0.01554639,0.01305202,0.,0.00035760,-0.00496473,0.,-0.00232858,-0 .00000033,0.,0.00035777,0.00496553,0.,-0.01554569,-0.01305100,0.,-0.04 599771,0.00000105,0.,-0.23107605,0.06267785,0.,-0.23107716,-0.06267726 ,0.,0.02637480,-0.05471904,0.,0.02637204,0.05471496,0.,0.53291886,-0.0 0000003,-0.22492600,0.,-0.01830027,0.01147841,0.,-0.00117413,-0.002161 18,0.,-0.00000104,0.00054404,0.,0.00117421,-0.00216083,0.,0.01830105,0 .01147919,0.,0.00000028,0.00293535,0.,0.10980719,-0.15971790,0.,-0.109 80958,-0.15971452,0.,-0.02109784,-0.01740449,0.,0.02109906,-0.01739919 ,0.,0.00000114,0.55704517,0.,0.,-0.04288487,0.,0.,-0.00187653,0.,0.,0. 00369238,0.,0.,-0.00035684,0.,0.,0.00369237,0.,0.,-0.00187659,0.,0.,-0 .00397646,0.,0.,-0.04744578,0.,0.,-0.04744616,0.,0.,0.00292741,0.,0.,0 .00292660,0.,0.,0.13262271||0.,0.00009285,0.,0.00000996,0.00000575,0., 0.00008041,-0.00004643,0.,0.,-0.00001150,0.,-0.00008041,-0.00004643,0. ,-0.00000996,0.00000575,0.,0.,0.00008490,0.,-0.00007353,-0.00004245,0. ,0.00007353,-0.00004245,0.,0.00021177,0.00012227,0.,-0.00021177,0.0001 2227,0.,0.,-0.00024453,0.|||@ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 18:19:57 2013.