Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3984. 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. 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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 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 20-Oct-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ej410\Desktop\3rd year computational lab\3rdyearlab\Be nzene\Borazine\EKJ_borazene_6-31G_freq.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 freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.32375 -2.08235 0.00045 H 1.17067 -2.08254 0.00132 H 2.41838 0.0778 0.00063 H 1.17125 2.23837 -0.00126 H -1.3239 2.23843 -0.00263 H -2.57098 0.07813 -0.00086 N 0.62117 -1.13003 0. N 0.62105 1.28623 -0.0012 N -1.47138 0.07795 -0.00068 B -0.77399 -1.13003 0. B 1.3187 0.07772 0. B -0.77377 1.28615 -0.00168 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 -1.323753 -2.082348 0.000450 2 1 0 1.170674 -2.082544 0.001315 3 1 0 2.418384 0.077800 0.000634 4 1 0 1.171250 2.238372 -0.001258 5 1 0 -1.323897 2.238432 -0.002631 6 1 0 -2.570980 0.078128 -0.000862 7 7 0 0.621166 -1.130031 0.000000 8 7 0 0.621050 1.286229 -0.001199 9 7 0 -1.471376 0.077945 -0.000682 10 5 0 -0.773994 -1.130031 0.000000 11 5 0 1.318704 0.077720 0.000000 12 5 0 -0.773775 1.286151 -0.001678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.494427 0.000000 3 H 4.320860 2.494768 0.000000 4 H 4.989355 4.320917 2.494678 0.000000 5 H 4.320781 4.989362 4.321228 2.495147 0.000000 6 H 2.494641 4.320704 4.989364 4.320988 2.494420 7 N 2.165553 1.099655 2.165375 3.413024 3.889707 8 N 3.889675 3.413316 2.165806 1.099680 2.165528 9 N 2.165331 3.412938 3.889760 3.413344 2.165516 10 B 1.099610 2.165414 3.413229 3.889745 3.413055 11 B 3.412986 2.165330 1.099680 2.165678 3.413506 12 B 3.413102 3.889601 3.413209 2.165606 1.099761 6 7 8 9 10 6 H 0.000000 7 N 3.413128 0.000000 8 N 3.412999 2.416260 0.000000 9 N 1.099604 2.416183 2.416236 0.000000 10 B 2.165365 1.395160 2.790065 1.394829 0.000000 11 B 3.889684 1.394712 1.395427 2.790080 2.416205 12 B 2.165471 2.789946 1.394825 1.395138 2.416183 11 12 11 B 0.000000 12 B 2.416356 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 -0.349618 -2.469985 0.000018 2 1 0 1.964136 -1.537940 0.000271 3 1 0 2.314064 0.932165 0.000591 4 1 0 0.349839 2.470098 0.000312 5 1 0 -1.964532 1.537657 -0.000448 6 1 0 -2.313893 -0.932176 0.000320 7 7 0 1.098468 -0.859810 -0.000333 8 7 0 0.195346 1.381325 -0.000070 9 7 0 -1.293898 -0.521397 0.000230 10 5 0 -0.195598 -1.381215 0.000010 11 5 0 1.294097 0.521114 0.000227 12 5 0 -1.098381 0.859973 -0.000207 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5035335 5.5033090 2.7517107 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 201.4998965763 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= 4.79D-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) = -242.643840957 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0076 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= 4.38D+01 2.72D+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= 2.40D+00 3.75D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 2.44D-02 2.53D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 7.14D-05 1.34D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 5.01D-08 3.58D-05. 24 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 3.87D-11 1.24D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 3.67D-14 4.77D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 207 with 39 vectors. Isotropic polarizability for W= 0.000000 49.20 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 -- -14.31519 -14.31518 -14.31516 -6.72242 -6.72239 Alpha occ. eigenvalues -- -6.72238 -0.89038 -0.82755 -0.82749 -0.53977 Alpha occ. eigenvalues -- -0.52467 -0.52462 -0.43622 -0.43200 -0.43198 Alpha occ. eigenvalues -- -0.38971 -0.36796 -0.31465 -0.31459 -0.27704 Alpha occ. eigenvalues -- -0.27699 Alpha virt. eigenvalues -- 0.03659 0.03663 0.05601 0.09772 0.09774 Alpha virt. eigenvalues -- 0.13940 0.18921 0.21994 0.21996 0.25081 Alpha virt. eigenvalues -- 0.29744 0.29745 0.31244 0.36643 0.36647 Alpha virt. eigenvalues -- 0.42462 0.42467 0.42993 0.47723 0.48273 Alpha virt. eigenvalues -- 0.48273 0.58167 0.58172 0.68620 0.71745 Alpha virt. eigenvalues -- 0.78012 0.78015 0.79155 0.79156 0.80878 Alpha virt. eigenvalues -- 0.80884 0.82748 0.89473 0.92625 0.92922 Alpha virt. eigenvalues -- 0.92924 1.02328 1.09151 1.09156 1.10403 Alpha virt. eigenvalues -- 1.10580 1.22396 1.23332 1.23336 1.29133 Alpha virt. eigenvalues -- 1.29135 1.30193 1.31428 1.31432 1.45584 Alpha virt. eigenvalues -- 1.45587 1.51664 1.69797 1.78304 1.78312 Alpha virt. eigenvalues -- 1.88300 1.88311 1.88336 1.88340 1.94703 Alpha virt. eigenvalues -- 1.94932 1.94934 2.01128 2.18251 2.18270 Alpha virt. eigenvalues -- 2.28916 2.28923 2.29463 2.34590 2.38503 Alpha virt. eigenvalues -- 2.38508 2.38849 2.40596 2.40600 2.49016 Alpha virt. eigenvalues -- 2.54051 2.54061 2.54243 2.55869 2.55871 Alpha virt. eigenvalues -- 2.72624 2.77340 2.77349 2.91698 2.93561 Alpha virt. eigenvalues -- 2.93575 3.16905 3.16906 3.17971 3.21029 Alpha virt. eigenvalues -- 3.50213 3.50227 3.61409 3.61416 3.64331 Alpha virt. eigenvalues -- 4.11381 4.19284 4.19290 4.26970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.798117 -0.005333 -0.000221 0.000014 -0.000221 -0.005337 2 H -0.005333 0.470696 -0.005339 -0.000093 0.000014 -0.000093 3 H -0.000221 -0.005339 0.798106 -0.005325 -0.000221 0.000014 4 H 0.000014 -0.000093 -0.005325 0.470684 -0.005333 -0.000093 5 H -0.000221 0.000014 -0.000221 -0.005333 0.798170 -0.005332 6 H -0.005337 -0.000093 0.000014 -0.000093 -0.005332 0.470673 7 N -0.045359 0.342405 -0.045330 0.002077 -0.000057 0.002080 8 N -0.000056 0.002081 -0.045354 0.342388 -0.045337 0.002078 9 N -0.045345 0.002078 -0.000056 0.002079 -0.045377 0.342416 10 B 0.380285 -0.029165 0.004377 0.001016 0.004383 -0.029178 11 B 0.004380 -0.029181 0.380288 -0.029157 0.004378 0.001016 12 B 0.004380 0.001015 0.004378 -0.029169 0.380296 -0.029162 7 8 9 10 11 12 1 H -0.045359 -0.000056 -0.045345 0.380285 0.004380 0.004380 2 H 0.342405 0.002081 0.002078 -0.029165 -0.029181 0.001015 3 H -0.045330 -0.045354 -0.000056 0.004377 0.380288 0.004378 4 H 0.002077 0.342388 0.002079 0.001016 -0.029157 -0.029169 5 H -0.000057 -0.045337 -0.045377 0.004383 0.004378 0.380296 6 H 0.002080 0.002078 0.342416 -0.029178 0.001016 -0.029162 7 N 6.286712 -0.020954 -0.020945 0.479083 0.479429 -0.022877 8 N -0.020954 6.287137 -0.020934 -0.022878 0.478990 0.479363 9 N -0.020945 -0.020934 6.286807 0.479381 -0.022881 0.479090 10 B 0.479083 -0.022878 0.479381 3.484376 -0.011214 -0.011213 11 B 0.479429 0.478990 -0.022881 -0.011214 3.484344 -0.011198 12 B -0.022877 0.479363 0.479090 -0.011213 -0.011198 3.484312 Mulliken charges: 1 1 H -0.085304 2 H 0.250915 3 H -0.085316 4 H 0.250913 5 H -0.085364 6 H 0.250919 7 N -0.436263 8 N -0.436523 9 N -0.436314 10 B 0.270746 11 B 0.270806 12 B 0.270785 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.185348 8 N -0.185610 9 N -0.185395 10 B 0.185442 11 B 0.185490 12 B 0.185421 APT charges: 1 1 H -0.201493 2 H 0.179374 3 H -0.201482 4 H 0.179398 5 H -0.201545 6 H 0.179405 7 N -0.767380 8 N -0.767453 9 N -0.767459 10 B 0.789490 11 B 0.789562 12 B 0.789586 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N -0.588007 8 N -0.588056 9 N -0.588055 10 B 0.587996 11 B 0.588080 12 B 0.588041 Electronic spatial extent (au): = 458.6925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= -0.0013 Z= 0.0014 Tot= 0.0022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3464 YY= -32.3457 ZZ= -36.4062 XY= 0.0013 XZ= 0.0012 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3530 YY= 1.3538 ZZ= -2.7068 XY= 0.0013 XZ= 0.0012 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5152 YYY= 14.5105 ZZZ= 0.0006 XYY= 6.5207 XXY= -14.5169 XXZ= 0.0037 XZZ= 0.0003 YZZ= -0.0016 YYZ= 0.0058 XYZ= -0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.6143 YYYY= -278.5795 ZZZZ= -35.7186 XXXY= 0.0073 XXXZ= -0.0090 YYYX= 0.0069 YYYZ= 0.0079 ZZZX= -0.0009 ZZZY= 0.0001 XXYY= -92.8645 XXZZ= -58.7370 YYZZ= -58.7350 XXYZ= -0.0066 YYXZ= 0.0011 ZZXY= 0.0004 N-N= 2.014998965763D+02 E-N=-9.674881745367D+02 KE= 2.408025032372D+02 Exact polarizability: 60.412 -0.001 60.411 0.002 0.000 26.775 Approx polarizability: 81.680 0.001 81.680 0.001 0.000 39.257 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 --- -431.1695 -423.1899 -422.8154 -198.5182 -0.0006 -0.0003 Low frequencies --- 0.0009 46.1688 47.1150 ****** 3 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.7961623 5.7943249 8.9662550 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 -- -431.1574 -373.6753 -373.3880 Red. masses -- 1.1819 1.5460 1.5475 Frc consts -- 0.1295 0.1272 0.1271 IR Inten -- 5.5713 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.58 0.00 0.00 0.75 0.00 0.00 -0.22 2 1 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.12 3 1 0.00 0.00 0.57 0.00 0.00 -0.57 0.00 0.00 -0.54 4 1 0.00 0.00 0.03 0.00 0.00 0.12 0.00 0.00 -0.03 5 1 0.00 0.00 0.57 0.00 0.00 -0.19 0.00 0.00 0.77 6 1 0.00 0.00 0.03 0.00 0.00 -0.09 0.00 0.00 -0.08 7 7 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.15 8 7 0.00 0.00 -0.06 0.00 0.00 0.14 0.00 0.00 -0.04 9 7 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 0.00 -0.10 10 5 0.00 0.00 0.03 0.00 0.00 0.08 0.00 0.00 -0.02 11 5 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 -0.06 12 5 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.08 4 5 6 A A A Frequencies -- 492.6854 492.9038 640.4584 Red. masses -- 4.7062 4.7099 2.7519 Frc consts -- 0.6731 0.6742 0.6651 IR Inten -- 2.1492 2.1438 0.0002 Atom AN X Y Z X Y Z X Y Z 1 1 -0.47 0.18 0.00 -0.24 -0.22 0.00 0.00 0.00 -0.67 2 1 0.25 -0.19 0.00 -0.01 0.05 0.00 0.00 0.00 -0.04 3 1 -0.31 0.33 0.00 -0.09 -0.38 0.00 0.00 0.00 0.54 4 1 0.02 -0.12 0.00 0.05 0.28 0.00 0.00 0.00 0.21 5 1 -0.26 0.12 0.00 -0.30 -0.44 0.00 0.00 0.00 0.13 6 1 0.18 0.04 0.00 0.22 0.11 0.00 0.00 0.00 -0.17 7 7 0.24 -0.21 0.00 -0.12 -0.09 0.00 0.00 0.00 -0.02 8 7 -0.15 -0.10 0.00 -0.01 0.30 0.00 0.00 0.00 0.12 9 7 0.13 0.18 0.00 0.27 0.01 0.00 0.00 0.00 -0.09 10 5 0.11 0.10 0.00 0.00 -0.26 0.00 0.00 0.00 0.29 11 5 -0.13 -0.14 0.00 -0.23 -0.03 0.00 0.00 0.00 -0.23 12 5 -0.21 0.18 0.00 0.09 0.06 0.00 0.00 0.00 -0.06 7 8 9 A A A Frequencies -- 640.6835 690.9121 879.7412 Red. masses -- 2.7474 4.6975 7.4460 Frc consts -- 0.6645 1.3212 3.3953 IR Inten -- 0.0004 53.5037 0.0001 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.24 0.00 0.00 0.39 0.02 0.13 0.00 2 1 0.00 0.00 0.22 0.00 0.00 0.25 0.30 -0.23 0.00 3 1 0.00 0.00 0.46 0.00 0.00 0.39 -0.13 -0.04 0.00 4 1 0.00 0.00 -0.07 0.00 0.00 0.25 0.05 0.38 0.00 5 1 0.00 0.00 -0.70 0.00 0.00 0.40 0.11 -0.08 0.00 6 1 0.00 0.00 -0.14 0.00 0.00 0.25 -0.35 -0.14 0.00 7 7 0.00 0.00 0.12 0.00 0.00 0.18 0.30 -0.24 0.00 8 7 0.00 0.00 -0.04 0.00 0.00 0.18 0.05 0.38 0.00 9 7 0.00 0.00 -0.08 0.00 0.00 0.18 -0.36 -0.14 0.00 10 5 0.00 0.00 -0.10 0.00 0.00 -0.28 0.02 0.14 0.00 11 5 0.00 0.00 -0.20 0.00 0.00 -0.29 -0.13 -0.05 0.00 12 5 0.00 0.00 0.30 0.00 0.00 -0.29 0.11 -0.09 0.00 10 11 12 A A A Frequencies -- 882.8700 883.0332 916.7496 Red. masses -- 1.2273 1.2275 1.0834 Frc consts -- 0.5636 0.5639 0.5365 IR Inten -- 6.2935 6.2860 0.0002 Atom AN X Y Z X Y Z X Y Z 1 1 -0.59 0.01 0.00 0.53 -0.15 0.00 0.55 -0.08 0.00 2 1 0.02 0.00 0.00 0.03 0.04 0.00 -0.08 -0.10 0.00 3 1 -0.26 0.72 0.00 -0.19 0.19 0.00 -0.21 0.52 0.00 4 1 -0.03 0.00 0.00 0.03 -0.01 0.00 0.13 -0.02 0.00 5 1 0.19 0.07 0.00 0.46 0.63 0.00 -0.35 -0.44 0.00 6 1 -0.01 0.04 0.00 -0.02 0.01 0.00 -0.05 0.12 0.00 7 7 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 8 7 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 9 7 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 10 5 -0.05 -0.06 0.00 0.03 -0.08 0.00 -0.04 0.01 0.00 11 5 0.01 0.06 0.00 -0.10 -0.02 0.00 0.02 -0.04 0.00 12 5 0.09 -0.05 0.00 0.02 0.06 0.00 0.03 0.03 0.00 13 14 15 A A A Frequencies -- 1017.2288 1113.9228 1114.0625 Red. masses -- 5.7110 1.1499 1.1499 Frc consts -- 3.4817 0.8407 0.8409 IR Inten -- 0.0001 0.0002 0.0013 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.39 0.00 0.00 0.00 0.08 0.00 0.00 -0.04 2 1 0.12 -0.10 0.00 0.00 0.00 -0.08 0.00 0.00 0.80 3 1 0.37 0.15 0.00 0.00 0.00 -0.07 0.00 0.00 -0.05 4 1 0.02 0.15 0.00 0.00 0.00 0.74 0.00 0.00 -0.33 5 1 -0.31 0.25 0.00 0.00 0.00 -0.01 0.00 0.00 0.09 6 1 -0.14 -0.06 0.00 0.00 0.00 -0.65 0.00 0.00 -0.47 7 7 0.09 -0.07 0.00 0.00 0.00 0.01 0.00 0.00 -0.08 8 7 0.01 0.11 0.00 0.00 0.00 -0.08 0.00 0.00 0.03 9 7 -0.10 -0.04 0.00 0.00 0.00 0.07 0.00 0.00 0.05 10 5 -0.05 -0.37 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 5 0.35 0.14 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 12 5 -0.30 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 1152.3537 1170.9583 1171.0804 Red. masses -- 1.0641 1.9533 1.9529 Frc consts -- 0.8325 1.5780 1.5780 IR Inten -- 253.7959 1.8127 1.8092 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.09 -0.23 -0.07 0.00 0.18 -0.14 0.00 2 1 0.00 0.00 0.57 0.39 0.55 0.00 0.21 0.10 0.00 3 1 0.00 0.00 -0.09 -0.11 -0.11 0.00 0.14 -0.26 0.00 4 1 0.00 0.00 0.57 0.50 -0.15 0.00 -0.48 -0.01 0.00 5 1 0.00 0.00 -0.09 -0.21 -0.19 0.00 0.06 -0.16 0.00 6 1 0.00 0.00 0.57 -0.16 0.10 0.00 -0.23 0.64 0.00 7 7 0.00 0.00 -0.04 0.06 0.12 0.00 0.10 -0.02 0.00 8 7 0.00 0.00 -0.04 0.10 -0.08 0.00 -0.10 -0.06 0.00 9 7 0.00 0.00 -0.04 -0.10 -0.01 0.00 -0.03 0.14 0.00 10 5 0.00 0.00 0.00 0.04 -0.10 0.00 -0.06 -0.10 0.00 11 5 0.00 0.00 0.00 -0.13 -0.04 0.00 0.00 0.07 0.00 12 5 0.00 0.00 0.00 0.01 0.08 0.00 0.12 -0.07 0.00 19 20 21 A A A Frequencies -- 1370.8723 1481.4615 1481.6071 Red. masses -- 2.3122 2.4621 2.4599 Frc consts -- 2.5602 3.1837 3.1815 IR Inten -- 0.0003 67.7703 67.5695 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.12 0.06 0.00 0.21 0.00 0.00 2 1 -0.33 -0.43 0.00 0.11 0.33 0.00 0.43 0.45 0.00 3 1 0.00 0.00 0.00 -0.09 0.23 0.00 0.04 0.03 0.00 4 1 0.53 -0.08 0.00 -0.35 0.16 0.00 0.60 -0.01 0.00 5 1 0.00 0.00 0.00 0.04 0.11 0.00 0.15 0.16 0.00 6 1 -0.20 0.50 0.00 -0.27 0.65 0.00 0.11 0.08 0.00 7 7 -0.05 -0.06 0.00 -0.08 0.06 0.00 0.04 -0.03 0.00 8 7 0.08 -0.01 0.00 0.01 0.09 0.00 0.01 0.06 0.00 9 7 -0.03 0.07 0.00 -0.01 0.00 0.00 0.10 0.04 0.00 10 5 0.19 -0.03 0.00 0.15 0.01 0.00 -0.23 0.05 0.00 11 5 -0.07 0.18 0.00 0.10 -0.26 0.00 0.03 0.00 0.00 12 5 -0.12 -0.15 0.00 -0.10 -0.09 0.00 -0.14 -0.21 0.00 22 23 24 A A A Frequencies -- 1523.3476 1652.5711 1652.9576 Red. masses -- 1.9072 2.7684 2.7744 Frc consts -- 2.6077 4.4545 4.4663 IR Inten -- 0.0012 380.7329 381.0936 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.02 0.00 0.01 0.04 0.00 -0.02 -0.15 0.00 2 1 -0.34 -0.43 0.00 -0.09 -0.18 0.00 -0.45 -0.55 0.00 3 1 0.04 -0.10 0.00 -0.10 -0.05 0.00 -0.10 -0.03 0.00 4 1 0.54 -0.08 0.00 -0.71 0.09 0.00 -0.17 0.06 0.00 5 1 0.07 0.09 0.00 -0.11 0.09 0.00 0.04 -0.02 0.00 6 1 -0.20 0.50 0.00 -0.16 0.49 0.00 0.22 -0.48 0.00 7 7 0.09 0.11 0.00 0.08 0.02 0.00 0.13 0.19 0.00 8 7 -0.14 0.02 0.00 0.23 -0.04 0.00 0.06 0.04 0.00 9 7 0.05 -0.13 0.00 0.09 -0.14 0.00 -0.03 0.17 0.00 10 5 -0.07 0.01 0.00 -0.14 0.05 0.00 -0.05 -0.12 0.00 11 5 0.03 -0.06 0.00 -0.13 0.06 0.00 -0.04 -0.14 0.00 12 5 0.04 0.06 0.00 -0.13 0.05 0.00 -0.06 -0.14 0.00 25 26 27 A A A Frequencies -- 2689.9158 2693.0811 2693.5101 Red. masses -- 1.0787 1.0785 1.0785 Frc consts -- 4.5986 4.6084 4.6099 IR Inten -- 0.2018 30.6940 30.5395 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 1 0.47 -0.37 0.00 -0.54 0.42 0.00 0.32 -0.25 0.00 3 1 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 1 0.09 0.61 0.00 0.10 0.71 0.00 0.04 0.31 0.00 5 1 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 6 1 -0.47 -0.19 0.00 0.06 0.02 0.00 0.79 0.32 0.00 7 7 -0.03 0.03 0.00 0.04 -0.03 0.00 -0.02 0.02 0.00 8 7 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.02 0.00 9 7 0.03 0.01 0.00 -0.01 0.00 0.00 -0.06 -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 28 29 30 A A A Frequencies -- 3334.9363 3335.7166 3343.1789 Red. masses -- 1.0966 1.0966 1.0986 Frc consts -- 7.1860 7.1894 7.2342 IR Inten -- 250.8938 250.9304 1.2014 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.22 0.00 0.10 0.74 0.00 0.09 0.62 0.00 2 1 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 3 1 0.48 0.19 0.00 0.59 0.23 0.00 -0.53 -0.21 0.00 4 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 0.65 -0.51 0.00 -0.15 0.12 0.00 0.41 -0.32 0.00 6 1 0.00 0.01 0.00 0.01 0.00 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 0.00 0.02 0.00 -0.01 -0.07 0.00 -0.01 -0.06 0.00 11 5 -0.04 -0.02 0.00 -0.06 -0.02 0.00 0.05 0.02 0.00 12 5 -0.06 0.05 0.00 0.02 -0.01 0.00 -0.04 0.03 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 -- 327.92409 327.93747 655.86152 X 0.99731 0.07332 0.00002 Y -0.07332 0.99731 0.00000 Z -0.00002 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26413 0.26412 0.13206 Rotational constants (GHZ): 5.50353 5.50331 2.75171 3 imaginary frequencies ignored. Zero-point vibrational energy 242320.4 (Joules/Mol) 57.91595 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 708.86 709.18 921.48 921.80 994.07 (Kelvin) 1265.75 1270.25 1270.49 1319.00 1463.56 1602.68 1602.89 1657.98 1684.75 1684.92 1972.38 2131.49 2131.70 2191.75 2377.68 2378.23 3870.18 3874.74 3875.36 4798.22 4799.35 4810.08 Zero-point correction= 0.092295 (Hartree/Particle) Thermal correction to Energy= 0.096373 Thermal correction to Enthalpy= 0.097317 Thermal correction to Gibbs Free Energy= 0.064871 Sum of electronic and zero-point Energies= -242.551546 Sum of electronic and thermal Energies= -242.547468 Sum of electronic and thermal Enthalpies= -242.546524 Sum of electronic and thermal Free Energies= -242.578970 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.475 15.305 68.290 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.759 Vibrational 58.698 9.344 3.438 Vibration 1 0.848 1.266 0.677 Vibration 2 0.849 1.266 0.676 Q Log10(Q) Ln(Q) Total Bot 0.145083D-29 -29.838383 -68.705415 Total V=0 0.411392D+13 12.614256 29.045398 Vib (Bot) 0.531770D-42 -42.274276 -97.340118 Vib (Bot) 1 0.335746D+00 -0.473990 -1.091401 Vib (Bot) 2 0.335533D+00 -0.474265 -1.092036 Vib (V=0) 0.150787D+01 0.178363 0.410695 Vib (V=0) 1 0.110227D+01 0.042287 0.097369 Vib (V=0) 2 0.110215D+01 0.042240 0.097261 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.950681D+05 4.978035 11.462348 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.029341711 -0.050841911 0.000030581 2 1 -0.031057264 0.053867790 -0.000089253 3 1 0.058646739 0.000006612 0.000043426 4 1 -0.031144377 -0.053840933 -0.000006839 5 1 -0.029296505 0.050744827 -0.000051469 6 1 0.062161176 -0.000016225 0.000006351 7 7 0.035158970 -0.061442686 0.000110547 8 7 0.035664224 0.060976277 0.000003060 9 7 -0.070705100 0.000149051 -0.000024984 10 5 0.002391602 0.003879070 -0.000010017 11 5 -0.004568997 0.000398023 -0.000038248 12 5 0.002091244 -0.003879894 0.000026844 ------------------------------------------------------------------- Cartesian Forces: Max 0.070705100 RMS 0.032050139 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 --- -0.01063 -0.00696 -0.00696 0.02598 0.02601 Eigenvalues --- 0.04160 0.05808 0.07336 0.07341 0.07376 Eigenvalues --- 0.07377 0.08161 0.08164 0.14144 0.14150 Eigenvalues --- 0.15160 0.17515 0.17869 0.20266 0.34019 Eigenvalues --- 0.34026 0.62265 0.62283 0.75437 0.96901 Eigenvalues --- 1.00380 1.00409 1.03841 1.28685 1.28772 Eigenvalue 1 is -1.06D-02 should be greater than 0.000000 Eigenvector: Z1 Z3 Z5 Z7 Z9 1 0.55381 0.55022 0.54787 -0.16845 -0.16746 Z8 Z11 Z12 Z10 Z2 1 -0.16572 -0.03446 -0.03444 -0.03415 -0.03250 Eigenvalue 2 is -6.96D-03 should be greater than 0.000000 Eigenvector: Z5 Z3 Z7 Z9 Z2 1 0.60184 -0.59073 0.27664 -0.27312 0.25857 Z6 Z12 Z11 Z1 Z8 1 -0.25493 0.05398 -0.05333 -0.00788 -0.00453 Eigenvalue 3 is -6.96D-03 should be greater than 0.000000 Eigenvector: Z1 Z3 Z5 Z8 Z4 1 0.68612 -0.35468 -0.33896 0.31799 0.29657 Z9 Z7 Z6 Z2 Z10 1 -0.16148 -0.15431 -0.15118 -0.14494 0.06195 Quadratic step=5.792D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.002D-01. Angle between NR and scaled steps= 13.70 degrees. Angle between quadratic step and forces= 26.15 degrees. Linear search not attempted -- first point. TrRot= 0.000006 0.000000 0.000011 -0.000002 -0.000003 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.50153 -0.02934 0.00000 -0.06049 -0.06050 -2.56203 Y1 -3.93507 -0.05084 0.00000 -0.10479 -0.10478 -4.03984 Z1 0.00085 0.00003 0.00000 0.00007 0.00007 0.00092 X2 2.21225 -0.03106 0.00000 -0.05390 -0.05391 2.15835 Y2 -3.93544 0.05387 0.00000 0.09353 0.09352 -3.84192 Z2 0.00248 -0.00009 0.00000 -0.00019 -0.00017 0.00231 X3 4.57008 0.05865 0.00000 0.12088 0.12089 4.69097 Y3 0.14702 0.00001 0.00000 0.00002 0.00000 0.14702 Z3 0.00120 0.00004 0.00000 0.00006 0.00009 0.00129 X4 2.21334 -0.03114 0.00000 -0.05411 -0.05409 2.15925 Y4 4.22991 -0.05384 0.00000 -0.09352 -0.09353 4.13638 Z4 -0.00238 -0.00001 0.00000 -0.00004 -0.00002 -0.00240 X5 -2.50180 -0.02930 0.00000 -0.06039 -0.06036 -2.56217 Y5 4.23002 0.05074 0.00000 0.10472 0.10473 4.33475 Z5 -0.00497 -0.00005 0.00000 -0.00009 -0.00009 -0.00506 X6 -4.85845 0.06216 0.00000 0.10790 0.10791 -4.75054 Y6 0.14764 -0.00002 0.00000 -0.00003 -0.00001 0.14763 Z6 -0.00163 0.00001 0.00000 0.00000 -0.00001 -0.00164 X7 1.17383 0.03516 0.00000 0.02543 0.02542 1.19926 Y7 -2.13545 -0.06144 0.00000 -0.04438 -0.04439 -2.17984 Z7 0.00000 0.00011 0.00000 0.00018 0.00020 0.00020 X8 1.17361 0.03566 0.00000 0.02573 0.02575 1.19936 Y8 2.43062 0.06098 0.00000 0.04408 0.04407 2.47469 Z8 -0.00227 0.00000 0.00000 0.00002 0.00004 -0.00223 X9 -2.78050 -0.07071 0.00000 -0.05107 -0.05107 -2.83156 Y9 0.14729 0.00015 0.00000 0.00012 0.00013 0.14743 Z9 -0.00129 -0.00002 0.00000 -0.00008 -0.00008 -0.00137 X10 -1.46264 0.00239 0.00000 -0.01669 -0.01669 -1.47933 Y10 -2.13545 0.00388 0.00000 -0.02913 -0.02912 -2.16457 Z10 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 X11 2.49199 -0.00457 0.00000 0.03351 0.03352 2.52551 Y11 0.14687 0.00040 0.00000 0.00030 0.00029 0.14716 Z11 0.00000 -0.00004 0.00000 -0.00010 -0.00009 -0.00009 X12 -1.46222 0.00209 0.00000 -0.01688 -0.01687 -1.47909 Y12 2.43047 -0.00388 0.00000 0.02907 0.02908 2.45955 Z12 -0.00317 0.00003 0.00000 0.00006 0.00006 -0.00311 Item Value Threshold Converged? Maximum Force 0.070705 0.000450 NO RMS Force 0.032050 0.000300 NO Maximum Displacement 0.120886 0.001800 NO RMS Displacement 0.050011 0.001200 NO Predicted change in Energy=-3.491100D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RB3LYP|6-31G(d,p)|B3H6N3|EJ410|20- Oct-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine||Borazine freq||0,1|H,-1.3237528,-2.08234794,0.00045|H,1.17067 42,-2.08254394,0.001315|H,2.4183842,0.07780006,0.000634|H,1.1712502,2. 23837206,-0.001258|H,-1.3238968,2.23843206,-0.002631|H,-2.5709798,0.07 812806,-0.000862|N,0.6211662,-1.13003094,0.|N,0.6210502,1.28622906,-0. 001199|N,-1.4713758,0.07794506,-0.000682|B,-0.7739938,-1.13003094,0.|B ,1.3187042,0.07772006,0.|B,-0.7737748,1.28615106,-0.001678||Version=EM 64W-G09RevD.01|State=1-A|HF=-242.643841|RMSD=8.255e-009|RMSF=3.205e-00 2|ZeroPoint=0.0922949|Thermal=0.0963732|Dipole=0.0001829,-0.0006195,0. 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THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 2 minutes 25.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 20:48:25 2014.