Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4916. 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 15-Dec-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\smc112\Desktop\3rd year computational lab\sc_borazine_ frequency.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 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=-5,75=-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; ------------------ borazine frequency ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.13005 -1.56961 0.00002 H 0.26903 -2.40422 0.00002 H 2.42435 -1.05988 0.0001 H 1.9476 1.43511 0.00002 H -0.2943 2.62948 -0.00005 H -2.21665 0.96912 0.00002 B -0.16137 1.44196 -0.00002 B -1.1681 -0.86073 0. B 1.32947 -0.58124 0.00002 N -1.29146 0.5646 0.00003 N 1.13469 0.83613 -0.00001 N 0.15677 -1.40073 -0.00004 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 -2.130047 -1.569607 0.000021 2 1 0 0.269031 -2.404218 0.000022 3 1 0 2.424350 -1.059879 0.000102 4 1 0 1.947601 1.435112 0.000021 5 1 0 -0.294296 2.629478 -0.000047 6 1 0 -2.216646 0.969115 0.000019 7 5 0 -0.161366 1.441958 -0.000015 8 5 0 -1.168095 -0.860725 0.000004 9 5 0 1.329465 -0.581240 0.000024 10 7 0 -1.291462 0.564599 0.000026 11 7 0 1.134693 0.836133 -0.000012 12 7 0 0.156767 -1.400727 -0.000044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540108 0.000000 3 H 4.582833 2.540206 0.000000 4 H 5.065131 4.190233 2.540132 0.000000 5 H 4.582826 5.065119 4.582837 2.540199 0.000000 6 H 2.540199 4.190223 5.065142 4.190239 2.540125 7 B 3.597948 3.870182 3.597932 2.108978 1.194937 8 B 1.194933 2.108958 3.597961 3.870198 3.597922 9 B 3.597929 2.108973 1.194935 2.108973 3.597959 10 N 2.293046 3.353955 4.055390 3.354001 2.293047 11 N 4.055381 3.353989 2.293050 1.009750 2.293054 12 N 2.293041 1.009751 2.293057 3.353963 4.055368 6 7 8 9 10 6 H 0.000000 7 B 2.108970 0.000000 8 B 2.108975 2.513136 0.000000 9 B 3.870207 2.513147 2.513149 0.000000 10 N 1.009752 1.430691 1.430653 2.860455 0.000000 11 N 3.353976 1.430662 2.860447 1.430693 2.441303 12 N 3.353989 2.860431 1.430686 1.430657 2.441285 11 12 11 N 0.000000 12 N 2.441287 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.131997 -1.566958 0.000021 2 1 0 0.266042 -2.404551 0.000022 3 1 0 2.423030 -1.062892 0.000102 4 1 0 1.949384 1.432689 0.000021 5 1 0 -0.291027 2.629842 -0.000047 6 1 0 -2.215439 0.971870 0.000019 7 5 0 -0.159573 1.442157 -0.000015 8 5 0 -1.169164 -0.859272 0.000004 9 5 0 1.328741 -0.582892 0.000024 10 7 0 -1.290759 0.566204 0.000026 11 7 0 1.135732 0.834722 -0.000012 12 7 0 0.155025 -1.400921 -0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684379 5.2683750 2.6342032 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7427313369 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+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= 5.85D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Keep R1 ints in memory in canonical form, NReq=27367172. 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) = -242.684599645 A.U. after 11 cycles NFock= 11 Conv=0.82D-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 canonical form, NReq=27305461. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 4.71D+01 3.45D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 3.05D+00 4.14D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 3.28D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.68D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.80D-08 4.08D-05. 25 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.26D-11 1.40D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.82D-14 3.99D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 208 with 39 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74680 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12494 0.16900 0.19643 0.19643 0.24253 Alpha virt. eigenvalues -- 0.27182 0.27183 0.28695 0.34561 0.34562 Alpha virt. eigenvalues -- 0.42103 0.45498 0.45498 0.47911 0.47912 Alpha virt. eigenvalues -- 0.50084 0.55303 0.55303 0.63673 0.67010 Alpha virt. eigenvalues -- 0.76391 0.76393 0.79018 0.79018 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87425 0.88027 0.88494 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11081 1.12903 1.20957 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30854 1.30855 1.31028 1.42170 Alpha virt. eigenvalues -- 1.42171 1.49851 1.66268 1.74471 1.74472 Alpha virt. eigenvalues -- 1.80264 1.80265 1.84794 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98903 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33069 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35655 2.37692 2.37692 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49616 2.49616 2.59834 2.59834 Alpha virt. eigenvalues -- 2.71118 2.71119 2.73524 2.90051 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14819 3.14820 3.15235 Alpha virt. eigenvalues -- 3.44216 3.44216 3.56571 3.62911 3.62912 Alpha virt. eigenvalues -- 4.02026 4.16617 4.16618 4.31299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779577 -0.003445 -0.000098 0.000008 -0.000098 -0.003445 2 H -0.003445 0.455297 -0.003445 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003445 0.779579 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455295 -0.003445 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779580 -0.003445 6 H -0.003445 -0.000107 0.000008 -0.000107 -0.003445 0.455295 7 B 0.002907 0.000832 0.002907 -0.030042 0.383123 -0.030042 8 B 0.383124 -0.030042 0.002907 0.000832 0.002907 -0.030043 9 B 0.002907 -0.030044 0.383124 -0.030042 0.002907 0.000832 10 N -0.037324 0.002242 -0.000062 0.002242 -0.037327 0.356185 11 N -0.000062 0.002242 -0.037327 0.356184 -0.037325 0.002242 12 N -0.037327 0.356186 -0.037322 0.002242 -0.000062 0.002242 7 8 9 10 11 12 1 H 0.002907 0.383124 0.002907 -0.037324 -0.000062 -0.037327 2 H 0.000832 -0.030042 -0.030044 0.002242 0.002242 0.356186 3 H 0.002907 0.002907 0.383124 -0.000062 -0.037327 -0.037322 4 H -0.030042 0.000832 -0.030042 0.002242 0.356184 0.002242 5 H 0.383123 0.002907 0.002907 -0.037327 -0.037325 -0.000062 6 H -0.030042 -0.030043 0.000832 0.356185 0.002242 0.002242 7 B 3.477655 -0.009023 -0.009028 0.460169 0.460181 -0.017039 8 B -0.009023 3.477655 -0.009022 0.460189 -0.017038 0.460164 9 B -0.009028 -0.009022 3.477669 -0.017040 0.460161 0.460195 10 N 0.460169 0.460189 -0.017040 6.335052 -0.026638 -0.026638 11 N 0.460181 -0.017038 0.460161 -0.026638 6.335081 -0.026643 12 N -0.017039 0.460164 0.460195 -0.026638 -0.026643 6.335044 Mulliken charges: 1 1 H -0.086723 2 H 0.250385 3 H -0.086727 4 H 0.250384 5 H -0.086725 6 H 0.250386 7 B 0.307399 8 B 0.307390 9 B 0.307381 10 N -0.471050 11 N -0.471059 12 N -0.471041 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220674 8 B 0.220667 9 B 0.220654 10 N -0.220664 11 N -0.220674 12 N -0.220657 APT charges: 1 1 H -0.206393 2 H 0.188876 3 H -0.206389 4 H 0.188873 5 H -0.206393 6 H 0.188873 7 B 0.837945 8 B 0.837978 9 B 0.837993 10 N -0.820454 11 N -0.820445 12 N -0.820464 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631553 8 B 0.631585 9 B 0.631604 10 N -0.631581 11 N -0.631572 12 N -0.631588 Electronic spatial extent (au): = 476.2636 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2432 YY= -33.2433 ZZ= -36.8218 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1929 YY= 1.1928 ZZ= -2.3857 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6716 YYY= -13.6125 ZZZ= 0.0000 XYY= 4.6714 XXY= 13.6125 XXZ= -0.0002 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0006 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8722 YYYY= -303.8706 ZZZZ= -36.6061 XXXY= 0.0000 XXXZ= -0.0006 YYYX= 0.0005 YYYZ= -0.0002 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -101.2905 XXZZ= -61.7562 YYZZ= -61.7557 XXYZ= 0.0008 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 1.977427313369D+02 E-N=-9.594876557163D+02 KE= 2.403795277761D+02 Exact polarizability: 62.446 0.001 62.445 0.000 0.000 27.642 Approx polarizability: 84.828 0.000 84.828 0.000 0.000 40.291 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.9223 -0.0011 -0.0010 -0.0008 7.4410 9.4491 Low frequencies --- 289.5787 289.7159 404.3426 Diagonal vibrational polarizability: 7.3606776 7.3608883 14.1147513 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 A A A Frequencies -- 289.5787 289.7159 404.3426 Red. masses -- 2.9243 2.9242 1.9250 Frc consts -- 0.1445 0.1446 0.1854 IR Inten -- 0.0000 0.0000 23.5221 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.70 0.00 0.00 -0.04 0.00 0.00 0.53 2 1 0.00 0.00 -0.15 0.00 0.00 -0.23 0.00 0.00 0.16 3 1 0.00 0.00 -0.32 0.00 0.00 0.62 0.00 0.00 0.53 4 1 0.00 0.00 0.27 0.00 0.00 -0.01 0.00 0.00 0.16 5 1 0.00 0.00 -0.38 0.00 0.00 -0.58 0.00 0.00 0.53 6 1 0.00 0.00 -0.12 0.00 0.00 0.24 0.00 0.00 0.16 7 5 0.00 0.00 -0.12 0.00 0.00 -0.19 0.00 0.00 0.10 8 5 0.00 0.00 0.23 0.00 0.00 -0.01 0.00 0.00 0.10 9 5 0.00 0.00 -0.10 0.00 0.00 0.20 0.00 0.00 0.10 10 7 0.00 0.00 -0.11 0.00 0.00 0.22 0.00 0.00 -0.13 11 7 0.00 0.00 0.24 0.00 0.00 -0.01 0.00 0.00 -0.13 12 7 0.00 0.00 -0.13 0.00 0.00 -0.20 0.00 0.00 -0.13 4 5 6 A A A Frequencies -- 525.0538 525.1170 710.4335 Red. masses -- 6.4515 6.4515 1.1572 Frc consts -- 1.0479 1.0482 0.3441 IR Inten -- 0.6347 0.6346 0.0002 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 0.24 0.00 -0.19 0.17 0.00 0.00 0.00 0.07 2 1 -0.12 -0.24 0.00 0.14 -0.27 0.00 0.00 0.00 0.80 3 1 0.22 0.16 0.00 -0.27 0.22 0.00 0.00 0.00 0.07 4 1 -0.27 -0.23 0.00 0.15 -0.11 0.00 0.00 0.00 -0.40 5 1 0.17 0.24 0.00 -0.19 0.26 0.00 0.00 0.00 -0.13 6 1 -0.19 -0.10 0.00 0.28 -0.20 0.00 0.00 0.00 -0.40 7 5 -0.13 0.21 0.00 0.05 0.29 0.00 0.00 0.00 0.05 8 5 0.30 0.20 0.00 0.04 -0.13 0.00 0.00 0.00 -0.03 9 5 0.07 -0.17 0.00 -0.33 0.09 0.00 0.00 0.00 -0.03 10 7 -0.06 0.21 0.00 0.34 -0.07 0.00 0.00 0.00 0.04 11 7 -0.31 -0.19 0.00 -0.06 0.17 0.00 0.00 0.00 0.04 12 7 0.17 -0.21 0.00 -0.08 -0.30 0.00 0.00 0.00 -0.07 7 8 9 A A A Frequencies -- 710.4794 732.5227 864.4549 Red. masses -- 1.1572 1.2623 7.4066 Frc consts -- 0.3442 0.3991 3.2610 IR Inten -- 0.0000 59.8364 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.12 0.00 0.00 0.08 -0.02 -0.01 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.56 0.05 -0.41 0.00 3 1 0.00 0.00 -0.12 0.00 0.00 0.08 0.02 -0.01 0.00 4 1 0.00 0.00 -0.69 0.00 0.00 0.56 0.33 0.24 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.02 0.00 6 1 0.00 0.00 0.69 0.00 0.00 0.57 -0.38 0.16 0.00 7 5 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.01 0.00 8 5 0.00 0.00 -0.05 0.00 0.00 -0.09 -0.01 0.00 0.00 9 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.01 0.00 0.00 10 7 0.00 0.00 -0.06 0.00 0.00 0.02 -0.37 0.16 0.00 11 7 0.00 0.00 0.06 0.00 0.00 0.02 0.33 0.24 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.02 0.04 -0.40 0.00 10 11 12 A A A Frequencies -- 927.5077 927.5272 936.9061 Red. masses -- 1.4801 1.4801 1.4555 Frc consts -- 0.7502 0.7502 0.7528 IR Inten -- 0.0000 0.0003 236.2213 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.58 0.00 0.00 -0.51 0.00 0.00 0.49 2 1 0.00 0.00 -0.04 0.00 0.00 0.18 0.00 0.00 -0.28 3 1 0.00 0.00 0.73 0.00 0.00 -0.25 0.00 0.00 0.49 4 1 0.00 0.00 -0.14 0.00 0.00 -0.12 0.00 0.00 -0.28 5 1 0.00 0.00 -0.15 0.00 0.00 0.76 0.00 0.00 0.49 6 1 0.00 0.00 0.17 0.00 0.00 -0.06 0.00 0.00 -0.28 7 5 0.00 0.00 0.03 0.00 0.00 -0.16 0.00 0.00 -0.10 8 5 0.00 0.00 0.13 0.00 0.00 0.11 0.00 0.00 -0.10 9 5 0.00 0.00 -0.16 0.00 0.00 0.05 0.00 0.00 -0.10 10 7 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.06 11 7 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.06 12 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 13 14 15 A A A Frequencies -- 944.5319 944.5551 944.9466 Red. masses -- 1.6460 1.6463 5.7212 Frc consts -- 0.8652 0.8654 3.0099 IR Inten -- 0.0039 0.0040 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 0.18 0.00 0.32 -0.55 0.00 -0.35 -0.24 0.00 2 1 0.19 -0.06 0.00 0.26 0.08 0.00 -0.01 -0.01 0.00 3 1 0.27 0.65 0.00 -0.14 0.02 0.00 0.39 -0.17 0.00 4 1 -0.15 0.07 0.00 0.14 -0.26 0.00 0.01 0.01 0.00 5 1 0.40 -0.07 0.00 0.57 0.14 0.00 -0.06 0.41 0.00 6 1 0.12 0.30 0.00 -0.10 0.02 0.00 -0.01 0.00 0.00 7 5 0.07 -0.10 0.00 0.08 0.08 0.00 -0.05 0.39 0.00 8 5 -0.12 -0.03 0.00 0.01 -0.12 0.00 -0.32 -0.23 0.00 9 5 0.04 0.10 0.00 -0.12 0.05 0.00 0.37 -0.16 0.00 10 7 0.01 0.05 0.00 -0.08 0.03 0.00 0.01 0.00 0.00 11 7 -0.08 -0.03 0.00 -0.01 -0.06 0.00 -0.01 0.00 0.00 12 7 0.03 -0.07 0.00 0.03 0.05 0.00 0.00 0.01 0.00 16 17 18 A A A Frequencies -- 1051.8792 1080.6863 1080.7103 Red. masses -- 1.0306 1.2599 1.2598 Frc consts -- 0.6718 0.8669 0.8669 IR Inten -- 0.0000 0.2004 0.1994 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 0.40 0.00 0.22 -0.36 0.00 -0.21 0.22 0.00 2 1 0.30 0.03 0.00 0.06 -0.03 0.00 0.61 0.07 0.00 3 1 -0.20 -0.45 0.00 -0.17 -0.44 0.00 -0.13 -0.18 0.00 4 1 -0.18 0.24 0.00 -0.31 0.39 0.00 0.19 -0.31 0.00 5 1 0.49 0.05 0.00 -0.04 -0.06 0.00 -0.51 -0.05 0.00 6 1 -0.12 -0.28 0.00 0.24 0.51 0.00 0.07 0.25 0.00 7 5 -0.01 0.00 0.00 0.00 -0.05 0.00 -0.02 0.00 0.00 8 5 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.04 -0.01 0.00 9 5 0.00 0.01 0.00 0.01 -0.03 0.00 -0.05 0.01 0.00 10 7 -0.01 -0.02 0.00 0.05 0.07 0.00 -0.01 0.05 0.00 11 7 -0.01 0.02 0.00 -0.06 0.05 0.00 0.01 -0.06 0.00 12 7 0.02 0.00 0.00 0.01 -0.03 0.00 0.09 0.01 0.00 19 20 21 A A A Frequencies -- 1245.3130 1314.1197 1400.1509 Red. masses -- 4.3227 1.4704 1.9484 Frc consts -- 3.9497 1.4961 2.2504 IR Inten -- 0.0000 0.0000 10.9779 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.23 0.00 -0.14 0.20 0.00 -0.02 -0.14 0.00 2 1 -0.38 -0.04 0.00 -0.51 -0.06 0.00 -0.44 -0.11 0.00 3 1 -0.11 -0.26 0.00 -0.10 -0.22 0.00 -0.21 -0.39 0.00 4 1 0.23 -0.31 0.00 0.30 -0.41 0.00 0.01 -0.16 0.00 5 1 0.28 0.03 0.00 0.24 0.03 0.00 -0.33 -0.11 0.00 6 1 0.15 0.35 0.00 0.21 0.47 0.00 -0.26 -0.52 0.00 7 5 -0.29 -0.03 0.00 0.01 0.00 0.00 0.15 -0.03 0.00 8 5 0.17 -0.23 0.00 -0.01 0.01 0.00 -0.09 -0.01 0.00 9 5 0.12 0.26 0.00 -0.01 -0.01 0.00 0.06 0.19 0.00 10 7 0.06 0.13 0.00 -0.04 -0.10 0.00 0.01 0.07 0.00 11 7 0.09 -0.12 0.00 -0.06 0.09 0.00 -0.07 -0.03 0.00 12 7 -0.15 -0.02 0.00 0.11 0.01 0.00 0.06 -0.05 0.00 22 23 24 A A A Frequencies -- 1400.1975 1492.2510 1492.2596 Red. masses -- 1.9481 4.2288 4.2298 Frc consts -- 2.2503 5.5482 5.5495 IR Inten -- 10.9238 493.9159 493.9779 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 -0.35 0.00 0.17 0.10 0.00 0.13 -0.21 0.00 2 1 0.42 -0.02 0.00 0.49 0.00 0.00 -0.35 -0.11 0.00 3 1 0.03 -0.17 0.00 -0.02 -0.24 0.00 -0.21 -0.02 0.00 4 1 0.37 -0.47 0.00 -0.11 0.00 0.00 -0.35 0.49 0.00 5 1 0.32 -0.04 0.00 -0.21 0.09 0.00 0.13 0.18 0.00 6 1 0.00 -0.20 0.00 0.19 0.52 0.00 0.18 0.19 0.00 7 5 -0.13 -0.07 0.00 0.20 0.12 0.00 -0.17 0.12 0.00 8 5 -0.10 0.17 0.00 0.12 0.12 0.00 -0.17 0.20 0.00 9 5 0.09 0.03 0.00 0.16 0.19 0.00 -0.10 0.16 0.00 10 7 0.08 -0.01 0.00 -0.14 -0.22 0.00 0.03 -0.14 0.00 11 7 -0.03 0.07 0.00 -0.06 -0.08 0.00 0.17 -0.22 0.00 12 7 -0.04 -0.07 0.00 -0.22 -0.08 0.00 0.17 -0.06 0.00 25 26 27 A A A Frequencies -- 2641.1337 2641.1764 2651.0688 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5155 4.5157 4.5588 IR Inten -- 283.5560 283.5560 0.0025 Atom AN X Y Z X Y Z X Y Z 1 1 0.52 0.39 0.00 0.40 0.29 0.00 -0.46 -0.34 0.00 2 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 1 0.69 -0.30 0.00 -0.29 0.13 0.00 0.52 -0.23 0.00 4 1 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 5 1 0.01 -0.10 0.00 -0.09 0.80 0.00 -0.06 0.57 0.00 6 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 7 5 0.00 0.01 0.00 0.01 -0.08 0.00 0.01 -0.06 0.00 8 5 -0.05 -0.04 0.00 -0.04 -0.03 0.00 0.04 0.03 0.00 9 5 -0.07 0.03 0.00 0.03 -0.01 0.00 -0.05 0.02 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3641.4198 3643.2227 3643.2737 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4126 8.4156 8.4158 IR Inten -- 0.0143 39.7103 39.7055 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 -0.06 0.56 0.00 0.01 -0.13 0.00 -0.09 0.81 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.47 -0.34 0.00 0.52 0.38 0.00 0.40 0.29 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.54 -0.24 0.00 0.69 -0.30 0.00 -0.26 0.11 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 -0.04 0.02 0.00 -0.05 0.02 0.00 0.02 -0.01 0.00 11 7 0.03 0.02 0.00 -0.04 -0.03 0.00 -0.03 -0.02 0.00 12 7 0.00 -0.04 0.00 0.00 0.01 0.00 0.01 -0.06 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 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55717 342.56126 685.11844 X 0.99987 0.01601 0.00000 Y -0.01601 0.99987 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26844 5.26838 2.63420 Zero-point vibrational energy 245811.9 (Joules/Mol) 58.75045 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.64 416.84 581.76 755.43 755.53 (Kelvin) 1022.15 1022.22 1053.94 1243.76 1334.48 1334.50 1348.00 1358.97 1359.00 1359.57 1513.42 1554.86 1554.90 1791.73 1890.72 2014.50 2014.57 2147.01 2147.03 3800.00 3800.06 3814.29 5239.18 5241.78 5241.85 Zero-point correction= 0.093625 (Hartree/Particle) Thermal correction to Energy= 0.098835 Thermal correction to Enthalpy= 0.099779 Thermal correction to Gibbs Free Energy= 0.065499 Sum of electronic and zero-point Energies= -242.590975 Sum of electronic and thermal Energies= -242.585765 Sum of electronic and thermal Enthalpies= -242.584821 Sum of electronic and thermal Free Energies= -242.619101 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.020 20.443 72.148 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.242 14.481 7.166 Vibration 1 0.686 1.693 1.476 Vibration 2 0.686 1.693 1.476 Vibration 3 0.770 1.461 0.947 Vibration 4 0.880 1.195 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.745705D-30 -30.127433 -69.370978 Total V=0 0.864754D+13 12.936892 29.788296 Vib (Bot) 0.256002D-42 -42.591757 -98.071144 Vib (Bot) 1 0.660536D+00 -0.180103 -0.414703 Vib (Bot) 2 0.660174D+00 -0.180341 -0.415252 Vib (Bot) 3 0.439400D+00 -0.357140 -0.822346 Vib (Bot) 4 0.305997D+00 -0.514283 -1.184181 Vib (Bot) 5 0.305942D+00 -0.514361 -1.184360 Vib (V=0) 0.296872D+01 0.472569 1.088130 Vib (V=0) 1 0.132844D+01 0.123341 0.284003 Vib (V=0) 2 0.132815D+01 0.123247 0.283786 Vib (V=0) 3 0.116564D+01 0.066563 0.153267 Vib (V=0) 4 0.108620D+01 0.035911 0.082688 Vib (V=0) 5 0.108617D+01 0.035900 0.082662 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101500D+06 5.006465 11.527811 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000069414 -0.000049269 0.000000096 2 1 -0.000002109 0.000034142 -0.000001882 3 1 0.000076090 -0.000035605 -0.000000581 4 1 -0.000028481 -0.000017786 -0.000000770 5 1 -0.000007948 0.000082938 0.000000471 6 1 0.000031257 -0.000016752 0.000000584 7 5 0.000012981 -0.000201534 0.000000030 8 5 0.000165083 0.000111498 -0.000001282 9 5 -0.000176818 0.000095104 -0.000002187 10 7 -0.000005117 0.000026149 -0.000002499 11 7 0.000014336 -0.000005655 0.000002028 12 7 -0.000009860 -0.000023230 0.000005992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201534 RMS 0.000063949 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 --- 0.00862 0.00862 0.01375 0.02655 0.03930 Eigenvalues --- 0.03930 0.04350 0.04723 0.04724 0.05460 Eigenvalues --- 0.05460 0.08140 0.08141 0.13847 0.16581 Eigenvalues --- 0.16583 0.17010 0.17468 0.22396 0.32882 Eigenvalues --- 0.32883 0.60006 0.60010 0.71561 0.74223 Eigenvalues --- 0.99817 0.99823 1.15130 1.15138 1.15374 Angle between quadratic step and forces= 28.95 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000000 0.000011 0.000000 -0.000004 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.02521 -0.00007 0.00000 -0.00007 -0.00007 -4.02528 Y1 -2.96613 -0.00005 0.00000 0.00001 0.00001 -2.96612 Z1 0.00004 0.00000 0.00000 -0.00003 -0.00004 0.00000 X2 0.50839 0.00000 0.00000 0.00003 0.00003 0.50842 Y2 -4.54331 0.00003 0.00000 0.00010 0.00010 -4.54321 Z2 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00005 X3 4.58136 0.00008 0.00000 0.00005 0.00005 4.58140 Y3 -2.00288 -0.00004 0.00000 -0.00004 -0.00005 -2.00293 Z3 0.00019 0.00000 0.00000 -0.00015 -0.00013 0.00006 X4 3.68043 -0.00003 0.00000 -0.00014 -0.00014 3.68029 Y4 2.71197 -0.00002 0.00000 -0.00004 -0.00004 2.71193 Z4 0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00003 X5 -0.55614 -0.00001 0.00000 0.00003 0.00004 -0.55610 Y5 4.96899 0.00008 0.00000 0.00007 0.00007 4.96906 Z5 -0.00009 0.00000 0.00000 0.00007 0.00008 -0.00001 X6 -4.18885 0.00003 0.00000 0.00009 0.00010 -4.18876 Y6 1.83136 -0.00002 0.00000 -0.00009 -0.00009 1.83127 Z6 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 X7 -0.30494 0.00001 0.00000 0.00002 0.00002 -0.30492 Y7 2.72491 -0.00020 0.00000 -0.00030 -0.00030 2.72461 Z7 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 X8 -2.20738 0.00017 0.00000 0.00026 0.00026 -2.20712 Y8 -1.62653 0.00011 0.00000 0.00018 0.00018 -1.62636 Z8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X9 2.51232 -0.00018 0.00000 -0.00027 -0.00027 2.51205 Y9 -1.09838 0.00010 0.00000 0.00014 0.00014 -1.09824 Z9 0.00005 0.00000 0.00000 -0.00002 0.00000 0.00004 X10 -2.44051 -0.00001 0.00000 0.00005 0.00005 -2.44046 Y10 1.06694 0.00003 0.00000 0.00002 0.00002 1.06695 Z10 0.00005 0.00000 0.00000 -0.00006 -0.00005 -0.00001 X11 2.14426 0.00001 0.00000 -0.00004 -0.00004 2.14422 Y11 1.58006 -0.00001 0.00000 -0.00004 -0.00004 1.58002 Z11 -0.00002 0.00000 0.00000 0.00003 0.00005 0.00003 X12 0.29625 -0.00001 0.00000 -0.00001 -0.00001 0.29623 Y12 -2.64699 -0.00002 0.00000 0.00001 0.00001 -2.64698 Z12 -0.00008 0.00001 0.00000 0.00011 0.00012 0.00004 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000300 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.071861D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RB3LYP|6-31G(d,p)|B3H6N3|SMC112|15 -Dec-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine||borazine frequency||0,1|H,-2.130047,-1.569607,0.000021|H,0.2 69031,-2.404218,0.000022|H,2.42435,-1.059879,0.000102|H,1.947601,1.435 112,0.000021|H,-0.294296,2.629478,-0.000047|H,-2.216646,0.969115,0.000 019|B,-0.161366,1.441958,-0.000015|B,-1.168095,-0.860725,0.000004|B,1. 329465,-0.58124,0.000024|N,-1.291462,0.564599,0.000026|N,1.134693,0.83 6133,-0.000012|N,0.156767,-1.400727,-0.000044||Version=EM64W-G09RevD.0 1|State=1-A|HF=-242.6845996|RMSD=8.160e-009|RMSF=6.395e-005|ZeroPoint= 0.0936248|Thermal=0.0988349|Dipole=-0.0000111,-0.0000067,0.0000484|Dip oleDeriv=-0.2816297,-0.1112285,-0.0000002,-0.1112414,-0.2126603,0.0000 034,0.000003,-0.0000011,-0.1248896,0.1813496,0.0060322,-0.0000011,0.00 60566,0.1279268,0.0000061,-0.0000059,0.0000293,0.2573523,-0.3262256,0. 0854929,-0.0000089,0.0854795,-0.1680516,0.0000053,-0.0000091,0.0000027 ,-0.1248899,0.1465182,-0.0261563,-0.0000032,-0.0261557,0.1627433,-0.00 00012,-0.000012,-0.0000028,0.2573574,-0.1335604,0.0257473,-0.0000022,0 .0257319,-0.3607213,0.0000052,0.000001,0.0000042,-0.1248964,0.1360358, 0.0200997,0.,0.0200957,0.1732312,0.0000005,-0.0000088,0.0000064,0.2573 509,1.1764975,0.0217129,-0.000005,0.0217434,0.984869,-0.0000164,-0.000 0111,-0.0000256,0.3524695,1.051636,-0.0938774,-0.0000123,-0.0938145,1. 1098782,0.0000061,-0.0000186,0.0000182,0.3524194,1.0140073,0.0721638,0 .0000311,0.0721025,1.147445,-0.0000077,0.0000394,-0.0000044,0.3525258, -0.7578153,-0.2490214,0.0000043,-0.2490547,-1.2186379,0.0000032,0.0000 255,0.0000016,-0.4849075,-0.8876919,0.3240107,0.0000004,0.3240249,-1.0 88641,0.0000122,0.0000031,0.0000333,-0.4850026,-1.3191215,-0.0749758,- 0.0000031,-0.074968,-0.6573815,-0.0000166,-0.0000065,-0.0000616,-0.484 8894|Polar=62.4459899,0.0005719,62.444882,0.0002273,-0.0002827,27.6415 652|PG=C01 [X(B3H6N3)]|NImag=0||0.17414873,0.09634782,0.11440221,-0.00 000307,-0.00000132,0.02096665,0.00091348,-0.00156036,0.00000009,0.0604 7817,-0.00072531,0.00095341,-0.00000026,-0.04614528,0.46779571,-0.0000 0002,-0.00000001,-0.00290802,0.00000337,-0.00002701,0.01861262,-0.0011 0289,0.00028903,0.00000013,0.00042311,0.00060529,0.00000022,0.21277460 ,-0.00063058,0.00040362,0.00000010,0.00144070,0.00144424,-0.00000004,- 0.07404532,0.07577076,-0.00000014,0.00000007,-0.00048516,0.00000009,-0 .00000022,-0.00290901,0.00001325,-0.00000542,0.02096526,0.00008753,-0. 00006914,0.00000002,0.00022411,0.00043720,-0.00000006,-0.00004648,0.00 017079,0.00000014,0.32598982,-0.00006917,0.00013041,0.,-0.00130899,-0. 00058252,-0.00000012,0.00100580,0.00191466,-0.00000003,0.19944068,0.20 226875,-0.00000002,0.,-0.00055770,-0.00000007,0.00000003,0.00127845,0. 00000021,-0.00000012,-0.00290911,0.00001161,0.00000770,0.01861641,0.00 017484,-0.00102685,-0.00000005,0.00017953,0.00001602,0.,-0.00012091,0. 00119752,-0.00000005,0.00207550,-0.00048753,0.00000009,0.04590403,-0.0 0010711,-0.00087427,-0.00000004,0.00001597,0.00003839,0.,0.00027789,-0 .00057836,0.00000001,0.00034810,-0.00020711,-0.00000010,-0.02230359,0. 24266134,-0.00000001,0.00000006,-0.00048516,0.,-0.00000002,-0.00055765 ,0.00000001,-0.00000006,-0.00048511,0.00000020,0.,-0.00290924,0.000000 23,-0.00000576,0.02096830,0.00030288,-0.00053587,0.00000002,-0.0000032 4,-0.00030591,0.00000009,0.00005978,0.00005317,-0.00000002,-0.00075842 ,0.00074171,0.00000008,0.00193387,0.00013715,-0.00000002,0.40591223,-0 .00137100,0.00156406,-0.00000006,0.00143991,-0.00035500,-0.00000016,0. 00005315,0.00015811,0.,-0.00100435,0.00039996,0.,0.00097234,-0.0000660 2,-0.00000006,-0.15329277,0.12233363,-0.00000010,0.,-0.00290877,0.0000 0017,-0.00000003,0.00127794,0.00000003,0.,-0.00055761,0.00000010,-0.00 000008,0.00127831,-0.00000010,-0.00000009,-0.00290954,0.00000194,-0.00 000122,0.01861774,-0.00035211,0.00516753,0.00000010,-0.00229216,-0.000 31742,-0.00000031,0.00100496,-0.00461001,0.00000010,-0.01462473,0.0101 2431,0.00000119,-0.04705511,0.01991533,-0.00000075,-0.01578682,-0.0160 9547,0.00000083,0.53347141,0.00137558,-0.00145118,-0.00000018,-0.00031 732,0.00050730,0.00000003,-0.00081825,-0.00280910,0.00000012,-0.021219 32,0.01056175,-0.00000047,0.01991478,-0.22272423,0.00000480,0.01524877 ,0.01172239,-0.00000051,-0.00268788,0.55690692,0.00000012,-0.00000014, 0.00369084,-0.00000003,0.00000003,-0.00035802,-0.00000026,0.00000036,0 .00369177,-0.00000055,0.00000032,-0.00188905,-0.00000044,0.00000466,-0 .04287281,-0.00000041,-0.00000019,-0.00189142,-0.00000346,-0.00001040, 0.13278350,-0.16155365,-0.08602080,0.00000175,0.00447840,-0.00354665,0 .00000138,0.00165538,-0.00021580,-0.00000013,-0.00046759,0.00137096,-0 .00000036,-0.00420630,-0.00219029,0.00000028,-0.00053864,0.02935105,0. 00000070,0.03421288,-0.01531155,-0.00000033,0.54875645,-0.08601996,-0. 10821146,0.00000175,0.02779706,-0.00854428,-0.00000187,-0.00400671,-0. 00346031,-0.00000036,0.00137167,-0.00131797,0.00000044,0.00160155,0.00 240224,0.00000003,-0.00199144,-0.00352357,-0.00000096,-0.04894542,-0.0 2524182,0.00000036,0.01145529,0.54171867,0.00000226,0.00000149,-0.0428 7375,-0.00000171,0.00000069,-0.00188784,-0.00000060,-0.00000023,0.0036 9137,-0.00000002,0.00000004,-0.00035846,0.00000029,0.00000025,0.003690 82,-0.00000010,0.00000011,-0.00189324,-0.00000062,0.00000067,0.0029178 8,-0.00000976,0.00000332,0.13278404,0.00049553,0.00111255,0.00000019,0 .00906898,0.00753950,-0.00000010,-0.19603932,0.06610743,-0.00001055,0. 00521352,-0.02737038,0.00000069,-0.00401019,0.00073703,0.,0.00008145,- 0.00105355,0.00000009,0.01744975,0.02500382,-0.00000093,-0.03821428,0. 00713742,-0.00000129,0.55336813,0.00490432,-0.00229965,-0.00000024,-0. 02380387,-0.01313168,-0.00000189,0.06610912,-0.07372017,0.00000479,0.0 0397106,-0.00927632,-0.00000011,-0.00305515,0.00220610,-0.00000001,-0. 00105450,-0.00186747,0.00000024,0.05862088,-0.00847948,0.00000060,-0.0 2648920,0.04717911,0.00000057,-0.00880631,0.53698278,0.00000031,-0.000 00013,0.00369104,0.00000180,0.00000127,-0.00188901,-0.00001083,0.00000 466,-0.04287004,0.00000022,-0.00000129,-0.00188725,-0.00000008,0.00000 012,0.00369177,-0.00000004,0.00000004,-0.00035744,0.00000028,0.0000004 0,0.00293514,0.00000055,0.00000032,0.00292670,0.00002412,-0.00000632,0 .13279655,0.00600790,-0.02168378,-0.00000021,-0.00528397,0.00259566,0. 00000077,-0.00005596,0.00135245,0.00000004,-0.00393533,0.00338600,-0.0 0000012,0.00404882,-0.00006604,0.,-0.39136518,0.14515886,-0.00000311,- 0.21121763,-0.11564806,0.00000594,-0.10249158,0.03212249,0.00000102,-0 .00489942,-0.01795180,0.00000039,0.74397549,0.00174485,-0.01606933,-0. 00000037,0.00214042,0.00159824,0.00000051,0.00135204,0.00244659,-0.000 00004,0.00384296,0.00025026,-0.00000044,-0.02349470,-0.01411182,0.0000 0094,0.14515824,-0.12283425,0.00000255,-0.06850292,-0.17976816,0.00000 497,-0.01502372,-0.28858998,-0.00000391,-0.01796767,-0.03812828,-0.000 00056,-0.06379525,0.62606810,0.00000016,0.00000023,0.01117988,0.000000 27,0.00000023,0.00436582,0.00000006,-0.00000004,-0.00048830,-0.0000001 5,-0.00000012,0.00436637,0.00000054,0.00000056,0.01117778,-0.00000148, 0.00000134,-0.01938720,0.00000484,0.00000480,-0.04754501,0.00000027,-0 .00000289,-0.04750958,0.00000032,0.00000004,-0.00396122,-0.00000507,-0 .00000300,0.07174029,0.00064968,-0.00175976,-0.00000001,-0.00392678,-0 .00384856,-0.00000065,0.00062951,0.02546903,-0.00000106,-0.31568583,-0 .18885722,-0.00001363,-0.00191645,0.00282838,0.00000003,-0.00217275,-0 .00393569,0.00000011,-0.24943091,0.09988018,-0.00000013,-0.01426818,0. 02336837,0.00000045,-0.10786793,0.00883950,-0.00000341,-0.04731664,-0. 01912416,0.00000014,0.71076139,-0.00175989,0.00174097,-0.00000006,-0.0 0339183,0.00024109,-0.00000005,0.00203926,-0.01069254,0.00000033,-0.18 885702,-0.19852730,-0.00000712,0.02625813,-0.00814432,0.00000003,-0.00 439228,-0.00151246,0.00000053,0.05274098,-0.14157126,-0.00000018,0.023 36763,-0.02876158,-0.00000066,0.05597100,-0.28308198,0.00000741,-0.001 67643,0.04448099,-0.00000003,0.08296632,0.65920862,0.00000002,-0.00000 001,-0.00048908,-0.00000047,-0.00000002,0.00436530,-0.00000065,0.00000 151,0.01117786,-0.00001139,-0.00000676,-0.01939468,-0.00000044,0.00000 047,0.01117936,0.00000007,0.00000014,0.00436470,-0.00000204,0.00000067 ,-0.04750168,-0.00000032,0.00000015,-0.00396836,-0.00000283,0.00000556 ,-0.04752850,0.00000062,0.00000008,0.00802778,0.00001671,-0.00000016,0 .07174369,-0.01977193,0.00973963,0.00000105,-0.06425962,0.04369545,-0. 00000469,-0.01918179,-0.01628936,-0.00000167,0.00192791,0.00202384,0.0 0000031,0.00299237,0.00040719,0.00000002,0.00233484,-0.00022248,-0.000 00066,-0.04537952,-0.00542074,0.00000047,-0.26736291,0.03610965,0.0000 1008,-0.23464624,-0.06128405,-0.00001332,0.01253350,0.05366992,0.00000 010,0.03054488,-0.04326588,0.00000072,0.60026851,-0.01368957,0.0097112 1,0.00000068,0.04369359,-0.44996490,0.00003063,0.00713869,0.00912249,0 .00000076,0.00156737,-0.00561458,0.00000020,0.00040747,-0.00060193,0.0 0000004,0.00023374,-0.00601937,-0.00000044,-0.00540990,0.00234689,-0.0 0000038,0.08325310,-0.12364905,-0.00000235,-0.10841086,-0.15638296,-0. 00000591,0.03620591,-0.01534236,-0.00000113,-0.02582638,-0.03338021,-0 .00000162,-0.01916316,0.76977479,0.00000048,-0.00000024,0.01117921,-0. 00000352,0.00002531,-0.01939059,-0.00000160,-0.00000071,0.01117807,-0. 00000011,0.00000035,0.00436595,0.00000002,-0.00000008,-0.00048852,-0.0 0000012,0.00000006,0.00436653,-0.00000016,0.00000007,-0.00396113,0.000 00598,-0.00000029,-0.04751958,-0.00000971,-0.00000323,-0.04754774,-0.0 0000028,-0.00000073,0.00803337,0.00000144,-0.00000002,0.00802361,0.000 00758,-0.00002048,0.07176082||0.00006941,0.00004927,-0.00000010,0.0000 0211,-0.00003414,0.00000188,-0.00007609,0.00003561,0.00000058,0.000028 48,0.00001779,0.00000077,0.00000795,-0.00008294,-0.00000047,-0.0000312 6,0.00001675,-0.00000058,-0.00001298,0.00020153,-0.00000003,-0.0001650 8,-0.00011150,0.00000128,0.00017682,-0.00009510,0.00000219,0.00000512, -0.00002615,0.00000250,-0.00001434,0.00000566,-0.00000203,0.00000986,0 .00002323,-0.00000599|||@ ONLY A FOOL KNOWS EVERYTHING. -- THE CHEMIST ANALYST, SEPTEMBER 1946 Job cpu time: 0 days 0 hours 2 minutes 41.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 15 17:37:50 2014.