Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3864. 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 11-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\el1612\Desktop\Year 3 Labs\INORG COMP\Boratabenzene\Fr eq\ELC_BORATABENZENE_FREQ_631GDP_B3LYP.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; ------------------ freq boratabenzene ------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 1.27771 -0.72058 C 0. 1.21944 0.67704 C 0. 0. 1.3752 C 0. -1.21944 0.67704 C 0. -1.27771 -0.72058 H 0. 0. -2.75138 H 0. 2.2826 -1.16012 H 0. 2.14195 1.27046 H 0. 0. 2.4667 H 0. -2.14195 1.27046 H 0. -2.2826 -1.16012 B 0. 0. -1.53293 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 6 0 0.000000 1.277706 -0.720582 2 6 0 0.000000 1.219435 0.677037 3 6 0 0.000000 0.000000 1.375198 4 6 0 0.000000 -1.219435 0.677037 5 6 0 0.000000 -1.277706 -0.720582 6 1 0 0.000000 0.000000 -2.751377 7 1 0 0.000000 2.282599 -1.160124 8 1 0 0.000000 2.141950 1.270463 9 1 0 0.000000 0.000000 2.466695 10 1 0 0.000000 -2.141950 1.270463 11 1 0 0.000000 -2.282599 -1.160124 12 5 0 0.000000 0.000000 -1.532929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398833 0.000000 3 C 2.454552 1.405151 0.000000 4 C 2.861652 2.438870 1.405151 0.000000 5 C 2.555412 2.861652 2.454552 1.398833 0.000000 6 H 2.399304 3.638825 4.126575 3.638825 2.399304 7 H 1.096817 2.122611 3.411468 3.954668 3.587335 8 H 2.170525 1.096899 2.144509 3.413365 3.957058 9 H 3.433841 2.165617 1.091497 2.165617 3.433841 10 H 3.957058 3.413365 2.144509 1.096899 2.170525 11 H 3.587335 3.954668 3.411468 2.122611 1.096817 12 B 1.514081 2.524078 2.908127 2.524078 1.514081 6 7 8 9 10 6 H 0.000000 7 H 2.782507 0.000000 8 H 4.556660 2.434653 0.000000 9 H 5.218072 4.285332 2.453349 0.000000 10 H 4.556660 5.048206 4.283900 2.453349 0.000000 11 H 2.782507 4.565198 5.048206 4.285332 2.434653 12 B 1.218448 2.312843 3.528024 3.999624 3.528024 11 12 11 H 0.000000 12 B 2.312843 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 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 6 0 0.000000 1.277706 -0.720582 2 6 0 0.000000 1.219435 0.677037 3 6 0 0.000000 0.000000 1.375198 4 6 0 0.000000 -1.219435 0.677037 5 6 0 0.000000 -1.277706 -0.720582 6 1 0 0.000000 0.000000 -2.751377 7 1 0 0.000000 2.282599 -1.160124 8 1 0 0.000000 2.141950 1.270463 9 1 0 0.000000 0.000000 2.466695 10 1 0 0.000000 -2.141950 1.270463 11 1 0 0.000000 -2.282599 -1.160124 12 5 0 0.000000 0.000000 -1.532929 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096294 5.3411965 2.7120528 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 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 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 18 symmetry adapted basis functions of B1 symmetry. There are 38 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 188.3720176850 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 1.21D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. 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) = -219.020522989 A.U. after 13 cycles NFock= 13 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=33414479. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.70D-15 3.70D-09 XBig12= 1.12D+02 7.56D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.70D-15 3.70D-09 XBig12= 2.42D+01 1.83D+00. 27 vectors produced by pass 2 Test12= 7.70D-15 3.70D-09 XBig12= 2.14D-01 1.12D-01. 27 vectors produced by pass 3 Test12= 7.70D-15 3.70D-09 XBig12= 1.30D-03 7.82D-03. 27 vectors produced by pass 4 Test12= 7.70D-15 3.70D-09 XBig12= 3.80D-06 3.42D-04. 25 vectors produced by pass 5 Test12= 7.70D-15 3.70D-09 XBig12= 5.80D-09 2.03D-05. 6 vectors produced by pass 6 Test12= 7.70D-15 3.70D-09 XBig12= 5.65D-12 3.47D-07. 2 vectors produced by pass 7 Test12= 7.70D-15 3.70D-09 XBig12= 4.84D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 168 with 27 vectors. Isotropic polarizability for W= 0.000000 65.47 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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.98369 -9.98368 -9.97444 -9.94511 -9.94510 Alpha occ. eigenvalues -- -6.47351 -0.60437 -0.51954 -0.46083 -0.36649 Alpha occ. eigenvalues -- -0.32169 -0.28948 -0.20936 -0.20372 -0.18995 Alpha occ. eigenvalues -- -0.16884 -0.13209 -0.09169 -0.08375 -0.03493 Alpha occ. eigenvalues -- 0.01095 Alpha virt. eigenvalues -- 0.21472 0.23249 0.26833 0.31518 0.33510 Alpha virt. eigenvalues -- 0.35289 0.35785 0.37025 0.41018 0.45221 Alpha virt. eigenvalues -- 0.48963 0.50923 0.51674 0.61209 0.61783 Alpha virt. eigenvalues -- 0.67923 0.69085 0.73807 0.76096 0.78831 Alpha virt. eigenvalues -- 0.80227 0.80420 0.81754 0.82592 0.83738 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93700 0.98932 1.00624 Alpha virt. eigenvalues -- 1.01166 1.03237 1.03480 1.05600 1.11352 Alpha virt. eigenvalues -- 1.13413 1.16335 1.18820 1.26627 1.28279 Alpha virt. eigenvalues -- 1.30647 1.39441 1.39747 1.40914 1.48829 Alpha virt. eigenvalues -- 1.55973 1.58320 1.61783 1.62227 1.63727 Alpha virt. eigenvalues -- 1.75573 1.84653 1.86831 2.00411 2.06991 Alpha virt. eigenvalues -- 2.07254 2.08977 2.11661 2.11759 2.15267 Alpha virt. eigenvalues -- 2.18611 2.20395 2.28186 2.36344 2.45628 Alpha virt. eigenvalues -- 2.48179 2.50354 2.52049 2.53013 2.53654 Alpha virt. eigenvalues -- 2.58796 2.59189 2.60334 2.66648 2.66849 Alpha virt. eigenvalues -- 2.67681 2.73907 2.74837 2.77916 2.81020 Alpha virt. eigenvalues -- 2.88085 2.91980 2.93106 3.13327 3.19472 Alpha virt. eigenvalues -- 3.24201 3.31688 3.41497 3.42256 3.50885 Alpha virt. eigenvalues -- 3.62022 3.66281 3.86815 4.07554 4.38385 Alpha virt. eigenvalues -- 4.41709 4.61103 4.68164 4.95135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812609 0.574411 -0.037406 -0.031098 -0.011784 -0.026247 2 C 0.574411 4.860427 0.528390 -0.039743 -0.031098 0.001128 3 C -0.037406 0.528390 4.990310 0.528390 -0.037406 0.001589 4 C -0.031098 -0.039743 0.528390 4.860427 0.574411 0.001128 5 C -0.011784 -0.031098 -0.037406 0.574411 4.812609 -0.026247 6 H -0.026247 0.001128 0.001589 0.001128 -0.026247 0.957637 7 H 0.310663 -0.043545 0.008781 0.000827 0.003114 -0.002386 8 H -0.052680 0.322495 -0.070278 0.007307 0.000212 -0.000189 9 H 0.006201 -0.054930 0.340040 -0.054930 0.006201 0.000012 10 H 0.000212 0.007307 -0.070278 0.322495 -0.052680 -0.000189 11 H 0.003114 0.000827 0.008781 -0.043545 0.310663 -0.002386 12 B 0.559743 -0.017380 -0.078132 -0.017380 0.559743 0.320826 7 8 9 10 11 12 1 C 0.310663 -0.052680 0.006201 0.000212 0.003114 0.559743 2 C -0.043545 0.322495 -0.054930 0.007307 0.000827 -0.017380 3 C 0.008781 -0.070278 0.340040 -0.070278 0.008781 -0.078132 4 C 0.000827 0.007307 -0.054930 0.322495 -0.043545 -0.017380 5 C 0.003114 0.000212 0.006201 -0.052680 0.310663 0.559743 6 H -0.002386 -0.000189 0.000012 -0.000189 -0.002386 0.320826 7 H 0.840724 -0.016107 -0.000283 0.000018 -0.000154 -0.060626 8 H -0.016107 0.836427 -0.009969 -0.000271 0.000018 0.009124 9 H -0.000283 -0.009969 0.803720 -0.009969 -0.000283 0.000675 10 H 0.000018 -0.000271 -0.009969 0.836427 -0.016107 0.009124 11 H -0.000154 0.000018 -0.000283 -0.016107 0.840724 -0.060626 12 B -0.060626 0.009124 0.000675 0.009124 -0.060626 3.844677 Mulliken charges: 1 1 C -0.107737 2 C -0.108291 3 C -0.112780 4 C -0.108291 5 C -0.107737 6 H -0.224677 7 H -0.041027 8 H -0.026091 9 H -0.026485 10 H -0.026091 11 H -0.041027 12 B -0.069767 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148764 2 C -0.134382 3 C -0.139265 4 C -0.134382 5 C -0.148764 12 B -0.294444 APT charges: 1 1 C -0.221353 2 C 0.134984 3 C -0.261617 4 C 0.134984 5 C -0.221353 6 H -0.278519 7 H -0.093122 8 H -0.095705 9 H -0.072755 10 H -0.095705 11 H -0.093122 12 B 0.163285 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.314475 2 C 0.039278 3 C -0.334372 4 C 0.039278 5 C -0.314475 12 B -0.115234 Electronic spatial extent (au): = 498.8906 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8455 Tot= 2.8455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9731 YY= -43.8549 ZZ= -49.9594 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2894 YY= 1.4076 ZZ= -4.6970 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 28.3855 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6205 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6396 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1655 YYYY= -364.7283 ZZZZ= -431.1237 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.9378 XXZZ= -73.2482 YYZZ= -124.8739 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883720176850D+02 E-N=-8.921757793648D+02 KE= 2.169336472553D+02 Symmetry A1 KE= 1.339790675093D+02 Symmetry A2 KE= 2.150423631458D+00 Symmetry B1 KE= 3.751892952911D+00 Symmetry B2 KE= 7.705226316165D+01 Exact polarizability: 26.845 0.000 83.368 0.000 0.000 86.203 Approx polarizability: 40.287 0.000 136.483 0.000 0.000 142.530 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 --- -7.1319 -0.0009 -0.0006 0.0004 3.4473 4.7394 Low frequencies --- 371.2994 404.4186 565.0790 Diagonal vibrational polarizability: 2.8338069 1.9702039 3.0006113 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 B1 A2 B2 Frequencies -- 371.2993 404.4186 565.0790 Red. masses -- 2.6874 3.2194 5.7675 Frc consts -- 0.2183 0.3102 1.0851 IR Inten -- 2.3052 0.0000 0.1557 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.00 0.23 0.00 0.00 0.00 -0.22 0.21 2 6 0.08 0.00 0.00 -0.22 0.00 0.00 0.00 0.23 0.22 3 6 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.00 4 6 0.08 0.00 0.00 0.22 0.00 0.00 0.00 0.23 -0.22 5 6 0.14 0.00 0.00 -0.23 0.00 0.00 0.00 -0.22 -0.21 6 1 -0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.29 0.00 7 1 0.35 0.00 0.00 0.36 0.00 0.00 0.00 -0.34 -0.06 8 1 0.20 0.00 0.00 -0.52 0.00 0.00 0.00 0.31 0.08 9 1 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 10 1 0.20 0.00 0.00 0.52 0.00 0.00 0.00 0.31 -0.08 11 1 0.35 0.00 0.00 -0.36 0.00 0.00 0.00 -0.34 0.06 12 5 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 4 5 6 A1 B1 B1 Frequencies -- 568.3378 607.6456 710.6898 Red. masses -- 6.2921 1.4178 2.2829 Frc consts -- 1.1974 0.3084 0.6793 IR Inten -- 0.0887 11.4052 3.3438 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.29 -0.01 0.10 0.00 0.00 -0.09 0.00 0.00 2 6 0.00 -0.20 0.03 -0.05 0.00 0.00 0.18 0.00 0.00 3 6 0.00 0.00 0.32 0.12 0.00 0.00 -0.14 0.00 0.00 4 6 0.00 0.20 0.03 -0.05 0.00 0.00 0.18 0.00 0.00 5 6 0.00 0.29 -0.01 0.10 0.00 0.00 -0.09 0.00 0.00 6 1 0.00 0.00 -0.37 -0.54 0.00 0.00 -0.18 0.00 0.00 7 1 0.00 -0.18 0.21 -0.31 0.00 0.00 -0.50 0.00 0.00 8 1 0.00 -0.02 -0.24 -0.45 0.00 0.00 -0.08 0.00 0.00 9 1 0.00 0.00 0.31 -0.28 0.00 0.00 -0.59 0.00 0.00 10 1 0.00 0.02 -0.24 -0.45 0.00 0.00 -0.08 0.00 0.00 11 1 0.00 0.18 0.21 -0.31 0.00 0.00 -0.50 0.00 0.00 12 5 0.00 0.00 -0.39 -0.01 0.00 0.00 0.13 0.00 0.00 7 8 9 B1 A2 B1 Frequencies -- 755.8995 814.6850 873.4427 Red. masses -- 1.2428 1.2467 1.4375 Frc consts -- 0.4184 0.4875 0.6461 IR Inten -- 7.1931 0.0000 27.8556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 0.00 2 6 0.01 0.00 0.00 -0.08 0.00 0.00 0.05 0.00 0.00 3 6 0.12 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 4 6 0.01 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 5 6 -0.04 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 6 1 0.36 0.00 0.00 0.00 0.00 0.00 0.77 0.00 0.00 7 1 0.28 0.00 0.00 0.55 0.00 0.00 -0.29 0.00 0.00 8 1 -0.09 0.00 0.00 0.43 0.00 0.00 -0.28 0.00 0.00 9 1 -0.82 0.00 0.00 0.00 0.00 0.00 0.19 0.00 0.00 10 1 -0.09 0.00 0.00 -0.43 0.00 0.00 -0.28 0.00 0.00 11 1 0.28 0.00 0.00 -0.55 0.00 0.00 -0.29 0.00 0.00 12 5 -0.06 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 10 11 12 A1 B2 A1 Frequencies -- 905.9169 917.1751 950.7248 Red. masses -- 3.5402 1.2954 6.0049 Frc consts -- 1.7118 0.6420 3.1979 IR Inten -- 0.1173 0.8672 0.3362 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.25 -0.04 0.00 -0.06 0.00 0.00 0.13 -0.09 2 6 0.00 0.02 0.06 0.00 -0.04 -0.06 0.00 -0.31 -0.18 3 6 0.00 0.00 0.13 0.00 0.03 0.00 0.00 0.00 0.22 4 6 0.00 -0.02 0.06 0.00 -0.04 0.06 0.00 0.31 -0.18 5 6 0.00 -0.25 -0.04 0.00 -0.06 0.00 0.00 -0.13 -0.09 6 1 0.00 0.00 -0.30 0.00 0.94 0.00 0.00 0.00 0.32 7 1 0.00 0.43 0.33 0.00 -0.10 -0.08 0.00 0.21 0.15 8 1 0.00 -0.04 0.17 0.00 0.00 -0.12 0.00 -0.25 -0.26 9 1 0.00 0.00 0.14 0.00 0.19 0.00 0.00 0.00 0.20 10 1 0.00 0.04 0.17 0.00 0.00 0.12 0.00 0.25 -0.26 11 1 0.00 -0.43 0.33 0.00 -0.10 0.08 0.00 -0.21 0.15 12 5 0.00 0.00 -0.28 0.00 0.10 0.00 0.00 0.00 0.32 13 14 15 A2 B1 A1 Frequencies -- 951.3646 960.3839 1012.2651 Red. masses -- 1.3066 1.1663 2.3594 Frc consts -- 0.6968 0.6338 1.4244 IR Inten -- 0.0000 1.8176 3.9348 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 -0.05 0.00 0.00 0.00 0.02 -0.10 2 6 -0.09 0.00 0.00 0.06 0.00 0.00 0.00 0.13 0.00 3 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.25 4 6 0.09 0.00 0.00 0.06 0.00 0.00 0.00 -0.13 0.00 5 6 -0.08 0.00 0.00 -0.05 0.00 0.00 0.00 -0.02 -0.10 6 1 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 0.05 7 1 -0.45 0.00 0.00 0.38 0.00 0.00 0.00 -0.14 -0.48 8 1 0.53 0.00 0.00 -0.53 0.00 0.00 0.00 0.31 -0.25 9 1 0.00 0.00 0.00 0.32 0.00 0.00 0.00 0.00 0.26 10 1 -0.53 0.00 0.00 -0.53 0.00 0.00 0.00 -0.31 -0.25 11 1 0.45 0.00 0.00 0.38 0.00 0.00 0.00 0.14 -0.48 12 5 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.05 16 17 18 B2 B2 A1 Frequencies -- 1084.7791 1175.1254 1179.8289 Red. masses -- 1.3624 1.0797 1.1584 Frc consts -- 0.9446 0.8785 0.9501 IR Inten -- 3.3535 0.9441 1.0095 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.08 0.00 0.00 0.02 0.00 0.01 -0.04 2 6 0.00 -0.04 -0.04 0.00 -0.03 0.03 0.00 -0.05 0.05 3 6 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.00 0.01 4 6 0.00 -0.04 0.04 0.00 -0.03 -0.03 0.00 0.05 0.05 5 6 0.00 -0.04 -0.08 0.00 0.00 -0.02 0.00 -0.01 -0.04 6 1 0.00 -0.25 0.00 0.00 -0.09 0.00 0.00 0.00 -0.02 7 1 0.00 0.15 0.52 0.00 -0.08 -0.18 0.00 -0.15 -0.42 8 1 0.00 0.08 -0.24 0.00 -0.24 0.37 0.00 -0.31 0.45 9 1 0.00 0.43 0.00 0.00 0.72 0.00 0.00 0.00 0.01 10 1 0.00 0.08 0.24 0.00 -0.24 -0.37 0.00 0.31 0.45 11 1 0.00 0.15 -0.52 0.00 -0.08 0.18 0.00 0.15 -0.42 12 5 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 19 20 21 B2 B2 A1 Frequencies -- 1227.4327 1333.4431 1448.9920 Red. masses -- 2.3771 2.2848 1.9902 Frc consts -- 2.1100 2.3936 2.4619 IR Inten -- 1.3486 30.6993 9.1262 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.02 0.00 -0.08 -0.17 0.00 0.09 0.15 2 6 0.00 0.04 -0.06 0.00 -0.02 0.09 0.00 -0.08 -0.01 3 6 0.00 -0.05 0.00 0.00 0.16 0.00 0.00 0.00 -0.04 4 6 0.00 0.04 0.06 0.00 -0.02 -0.09 0.00 0.08 -0.01 5 6 0.00 0.09 -0.02 0.00 -0.08 0.17 0.00 -0.09 0.15 6 1 0.00 0.62 0.00 0.00 0.16 0.00 0.00 0.00 -0.13 7 1 0.00 0.24 0.35 0.00 0.19 0.43 0.00 -0.19 -0.49 8 1 0.00 -0.12 0.21 0.00 -0.18 0.35 0.00 0.15 -0.38 9 1 0.00 0.07 0.00 0.00 -0.31 0.00 0.00 0.00 -0.06 10 1 0.00 -0.12 -0.21 0.00 -0.18 -0.35 0.00 -0.15 -0.38 11 1 0.00 0.24 -0.35 0.00 0.19 -0.43 0.00 0.19 -0.49 12 5 0.00 -0.32 0.00 0.00 0.05 0.00 0.00 0.00 -0.10 22 23 24 B2 B2 A1 Frequencies -- 1462.9748 1564.5938 1591.9066 Red. masses -- 2.0550 4.1863 4.2807 Frc consts -- 2.5914 6.0379 6.3914 IR Inten -- 13.8635 7.2348 40.2285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.09 0.00 0.12 0.09 0.00 0.01 -0.19 2 6 0.00 0.05 -0.17 0.00 -0.20 0.04 0.00 -0.13 0.29 3 6 0.00 0.05 0.00 0.00 0.38 0.00 0.00 0.00 -0.17 4 6 0.00 0.05 0.17 0.00 -0.20 -0.04 0.00 0.13 0.29 5 6 0.00 -0.04 -0.09 0.00 0.12 -0.09 0.00 -0.01 -0.19 6 1 0.00 -0.20 0.00 0.00 0.09 0.00 0.00 0.00 0.05 7 1 0.00 -0.09 0.03 0.00 -0.07 -0.32 0.00 0.09 -0.02 8 1 0.00 -0.33 0.40 0.00 -0.06 -0.20 0.00 0.34 -0.46 9 1 0.00 -0.56 0.00 0.00 -0.63 0.00 0.00 0.00 -0.18 10 1 0.00 -0.33 -0.40 0.00 -0.06 0.20 0.00 -0.34 -0.46 11 1 0.00 -0.09 -0.03 0.00 -0.07 0.32 0.00 -0.09 -0.02 12 5 0.00 0.08 0.00 0.00 -0.15 0.00 0.00 0.00 0.06 25 26 27 A1 A1 B2 Frequencies -- 2446.8382 3027.4691 3029.6701 Red. masses -- 1.0948 1.0789 1.0825 Frc consts -- 3.8617 5.8263 5.8542 IR Inten -- 368.3086 108.1211 0.1267 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.04 -0.02 2 6 0.00 0.00 0.00 0.00 0.04 0.02 0.00 -0.04 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 -0.04 0.02 5 6 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.04 0.02 6 1 0.00 0.00 0.99 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.02 -0.02 0.00 0.41 -0.18 0.00 -0.45 0.20 8 1 0.00 0.01 0.00 0.00 -0.45 -0.28 0.00 0.43 0.27 9 1 0.00 0.00 0.00 0.00 0.00 0.18 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.45 -0.28 0.00 0.43 -0.27 11 1 0.00 -0.02 -0.02 0.00 -0.41 -0.18 0.00 -0.45 -0.20 12 5 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 B2 A1 A1 Frequencies -- 3059.7537 3061.3395 3116.2048 Red. masses -- 1.0928 1.0886 1.0927 Frc consts -- 6.0277 6.0107 6.2520 IR Inten -- 379.6515 10.0844 112.0076 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 -0.04 0.02 0.00 -0.01 0.00 2 6 0.00 -0.04 -0.02 0.00 -0.03 -0.02 0.00 -0.02 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.08 4 6 0.00 -0.04 0.02 0.00 0.03 -0.02 0.00 0.02 -0.01 5 6 0.00 -0.04 -0.02 0.00 0.04 0.02 0.00 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 7 1 0.00 0.46 -0.21 0.00 0.49 -0.22 0.00 0.08 -0.04 8 1 0.00 0.41 0.26 0.00 0.34 0.22 0.00 0.19 0.12 9 1 0.00 -0.01 0.00 0.00 0.00 -0.30 0.00 0.00 0.94 10 1 0.00 0.41 -0.26 0.00 -0.34 0.22 0.00 -0.19 0.12 11 1 0.00 0.46 0.21 0.00 -0.49 -0.22 0.00 -0.08 -0.04 12 5 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 77.05626 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 327.56127 337.89081 665.45208 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.26442 0.25634 0.13016 Rotational constants (GHZ): 5.50963 5.34120 2.71205 Zero-point vibrational energy 246309.2 (Joules/Mol) 58.86931 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 534.22 581.87 813.02 817.71 874.27 (Kelvin) 1022.52 1087.57 1172.15 1256.69 1303.41 1319.61 1367.88 1368.80 1381.78 1456.42 1560.75 1690.74 1697.51 1766.00 1918.52 2084.77 2104.89 2251.10 2290.40 3520.45 4355.85 4359.01 4402.30 4404.58 4483.52 Zero-point correction= 0.093814 (Hartree/Particle) Thermal correction to Energy= 0.098516 Thermal correction to Enthalpy= 0.099460 Thermal correction to Gibbs Free Energy= 0.066823 Sum of electronic and zero-point Energies= -218.926709 Sum of electronic and thermal Energies= -218.922007 Sum of electronic and thermal Enthalpies= -218.921062 Sum of electronic and thermal Free Energies= -218.953700 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.820 18.843 68.692 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 24.424 Vibrational 60.042 12.881 5.326 Vibration 1 0.743 1.531 1.074 Vibration 2 0.770 1.461 0.947 Vibration 3 0.921 1.107 0.514 Vibration 4 0.924 1.100 0.507 Vibration 5 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.183548D-30 -30.736249 -70.772830 Total V=0 0.260136D+13 12.415201 28.587056 Vib (Bot) 0.142126D-42 -42.847326 -98.659614 Vib (Bot) 1 0.489894D+00 -0.309898 -0.713566 Vib (Bot) 2 0.439293D+00 -0.357246 -0.822590 Vib (Bot) 3 0.273683D+00 -0.562751 -1.295783 Vib (Bot) 4 0.271244D+00 -0.566640 -1.304738 Vib (Bot) 5 0.243801D+00 -0.612965 -1.411404 Vib (V=0) 0.201430D+01 0.304124 0.700272 Vib (V=0) 1 0.120000D+01 0.079180 0.182319 Vib (V=0) 2 0.116557D+01 0.066537 0.153207 Vib (V=0) 3 0.107000D+01 0.029385 0.067661 Vib (V=0) 4 0.106883D+01 0.028911 0.066569 Vib (V=0) 5 0.105627D+01 0.023776 0.054746 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.485746D+05 4.686409 10.790856 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000003335 0.000002905 2 6 0.000000000 0.000000091 -0.000000913 3 6 0.000000000 0.000000000 0.000000394 4 6 0.000000000 -0.000000091 -0.000000913 5 6 0.000000000 0.000003335 0.000002905 6 1 0.000000000 0.000000000 0.000000778 7 1 0.000000000 0.000001207 -0.000000655 8 1 0.000000000 0.000000414 -0.000000115 9 1 0.000000000 0.000000000 -0.000000429 10 1 0.000000000 -0.000000414 -0.000000115 11 1 0.000000000 -0.000001207 -0.000000655 12 5 0.000000000 0.000000000 -0.000003185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003335 RMS 0.000001248 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 --- 0.01111 0.01512 0.02383 0.02971 0.03441 Eigenvalues --- 0.04730 0.05128 0.05615 0.05850 0.06292 Eigenvalues --- 0.06762 0.08435 0.09279 0.14853 0.15614 Eigenvalues --- 0.17170 0.17533 0.17887 0.24068 0.32167 Eigenvalues --- 0.35428 0.54227 0.56438 0.75508 0.76784 Eigenvalues --- 0.85708 0.98078 0.98561 1.12379 1.16711 Angle between quadratic step and forces= 57.13 degrees. ClnCor: largest displacement from symmetrization is 2.69D-13 for atom 10. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.21D-30 for atom 6. TrRot= 0.000000 0.000000 0.000001 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 2.41451 0.00000 0.00000 -0.00001 -0.00001 2.41450 Z1 -1.36170 0.00000 0.00000 0.00000 0.00000 -1.36170 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.30440 0.00000 0.00000 0.00000 0.00000 2.30440 Z2 1.27941 0.00000 0.00000 0.00000 0.00000 1.27942 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 2.59875 0.00000 0.00000 0.00001 0.00001 2.59875 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.30440 0.00000 0.00000 0.00000 0.00000 -2.30440 Z4 1.27941 0.00000 0.00000 0.00000 0.00000 1.27942 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.41451 0.00000 0.00000 0.00001 0.00001 -2.41450 Z5 -1.36170 0.00000 0.00000 0.00000 0.00000 -1.36170 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 -5.19935 0.00000 0.00000 -0.00001 -0.00001 -5.19935 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 4.31349 0.00000 0.00000 -0.00001 -0.00001 4.31348 Z7 -2.19232 0.00000 0.00000 0.00000 0.00000 -2.19231 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 4.04770 0.00000 0.00000 0.00000 0.00000 4.04770 Z8 2.40083 0.00000 0.00000 -0.00001 -0.00001 2.40082 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z9 4.66138 0.00000 0.00000 0.00000 0.00000 4.66138 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 -4.04770 0.00000 0.00000 0.00000 0.00000 -4.04770 Z10 2.40083 0.00000 0.00000 -0.00001 -0.00001 2.40082 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 -4.31349 0.00000 0.00000 0.00001 0.00001 -4.31348 Z11 -2.19232 0.00000 0.00000 0.00000 0.00000 -2.19231 X12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z12 -2.89682 0.00000 0.00000 -0.00001 -0.00001 -2.89683 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-5.461572D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RB3LYP|6-31G(d,p)|C5H6B1(1-)|EL161 2|11-Mar-2015|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||freq boratabenzene||-1,1|C,0.,1.277706,-0.720582|C,0.,1. 219435,0.677037|C,0.,0.,1.375198|C,0.,-1.219435,0.677037|C,0.,-1.27770 6,-0.720582|H,0.,0.,-2.751377|H,0.,2.282599,-1.160124|H,0.,2.14195,1.2 70463|H,0.,0.,2.466695|H,0.,-2.14195,1.270463|H,0.,-2.282599,-1.160124 |B,0.,0.,-1.532929||Version=EM64W-G09RevD.01|State=1-A1|HF=-219.020523 |RMSD=4.350e-009|RMSF=1.248e-006|ZeroPoint=0.0938142|Thermal=0.0985163 |Dipole=0.,0.,1.119501|DipoleDeriv=-0.3111965,0.,0.,0.,0.0750471,-0.25 96143,0.,0.1482461,-0.427909,-0.1645415,0.,0.,0.,0.2920026,-0.0049032, 0.,-0.1791666,0.2774897,-0.233318,0.,0.,0.,-0.4436331,0.,0.,0.,-0.1078 994,-0.1645415,0.,0.,0.,0.2920026,0.0049032,0.,0.1791666,0.2774897,-0. 3111965,0.,0.,0.,0.0750472,0.2596143,0.,-0.1482461,-0.427909,-0.135746 7,0.,0.,0.,-0.1074072,0.,0.,0.,-0.5924034,0.0723504,0.,0.,0.,-0.321590 5,0.1650999,0.,0.110028,-0.0301268,0.0707788,0.,0.,0.,-0.2388979,-0.17 84917,0.,-0.1868171,-0.1189964,0.0886379,0.,0.,0.,0.0073356,0.,0.,0.,- 0.31424,0.0707788,0.,0.,0.,-0.2388979,0.1784917,0.,0.1868171,-0.118996 4,0.0723504,0.,0.,0.,-0.3215905,-0.1650999,0.,-0.110028,-0.0301268,-0. 0543556,0.,0.,0.,-0.0694178,0.,0.,0.,0.6136279|Polar=26.8454686,0.,83. 3682888,0.,0.,86.203132|PG=C02V [C2(H1B1C1H1),SGV(C4H4)]|NImag=0||0.10 373396,0.,0.59459321,0.,-0.03339969,0.60128697,-0.05385748,0.,0.,0.129 50531,0.,-0.11323434,-0.02774977,0.,0.66587626,0.,0.03897068,-0.341044 63,0.,0.00487520,0.66848705,0.00883452,0.,0.,-0.05525801,0.,0.,0.10278 587,0.,0.01779955,0.06891592,0.,-0.27219195,0.05838657,0.,0.65093083,0 .,0.02364999,-0.03084688,0.,0.11857218,-0.16244824,0.,0.,0.69476756,-0 .00628080,0.,0.,0.00761812,0.,0.,-0.05525801,0.,0.,0.12950531,0.,-0.01 105558,-0.03103655,0.,-0.06093332,0.02325512,0.,-0.27219195,-0.1185721 8,0.,0.66587626,0.,-0.00793342,-0.03431119,0.,-0.02325512,0.04402557,0 .,-0.05838657,-0.16244824,0.,-0.00487520,0.66848705,0.00425518,0.,0.,- 0.00628080,0.,0.,0.00883452,0.,0.,-0.05385748,0.,0.,0.10373396,0.,-0.0 2272024,-0.00506927,0.,-0.01105558,0.00793342,0.,0.01779955,-0.0236499 9,0.,-0.11323434,-0.03897068,0.,0.59459321,0.,0.00506927,0.04590553,0. ,0.03103655,-0.03431119,0.,-0.06891592,-0.03084688,0.,0.02774977,-0.34 104463,0.,0.03339969,0.60128697,0.00460131,0.,0.,0.00501933,0.,0.,-0.0 0004354,0.,0.,0.00501933,0.,0.,0.00460131,0.,0.,0.01902841,0.,0.004215 73,-0.02034886,0.,-0.00439605,0.00044099,0.,0.00126860,0.,0.,-0.004396 05,-0.00044099,0.,0.00421573,0.02034886,0.,0.03649699,0.,0.00299329,-0 .01076086,0.,-0.00307632,0.00069820,0.,0.,0.00006546,0.,0.00307632,0.0 0069820,0.,-0.00299329,-0.01076086,0.,0.,0.21077002,-0.02977362,0.,0., -0.00044558,0.,0.,0.00715165,0.,0.,-0.00038308,0.,0.,0.00640918,0.,0., -0.00254338,0.,0.,0.02284269,0.,-0.26809828,0.09466893,0.,-0.00356394, -0.00344106,0.,0.00297154,0.00121136,0.,0.00020375,-0.00169705,0.,-0.0 0408643,-0.00366582,0.,0.00120512,-0.00134303,0.,0.28183032,0.,0.08204 784,-0.08895204,0.,0.03449787,-0.01245837,0.,-0.00160397,-0.00524780,0 .,-0.00107928,-0.00132524,0.,-0.00262354,-0.00063430,0.,0.00106587,0.0 0044842,0.,-0.10328451,0.09810190,0.00564406,0.,0.,-0.03430306,0.,0.,0 .00111745,0.,0.,0.00665059,0.,0.,-0.00068546,0.,0.,-0.00019732,0.,0.,- 0.00501348,0.,0.,0.02432007,0.,0.00159729,0.00089545,0.,-0.23215218,-0 .10724892,0.,-0.02132489,-0.02058430,0.,-0.00288171,0.00540087,0.,0.00 061967,0.00050454,0.,-0.00021619,-0.00031072,0.,0.00219700,-0.00038859 ,0.,0.25121114,0.,-0.03077497,-0.01466459,0.,-0.10939863,-0.12825843,0 .,0.01340764,0.00951089,0.,0.00245716,-0.00033270,0.,0.00042698,-0.000 51841,0.,-0.00151132,-0.00123090,0.,0.00113240,0.00179645,0.,0.1216826 9,0.13628152,0.00497650,0.,0.,-0.00238348,0.,0.,-0.02016587,0.,0.,-0.0 0238348,0.,0.,0.00497650,0.,0.,-0.00083758,0.,0.,0.00154653,0.,0.,-0.0 0356454,0.,0.,0.01972613,0.,-0.00421967,0.00046647,0.,0.00419264,0.029 30220,0.,-0.05782793,0.,0.,0.00419264,-0.02930220,0.,-0.00421967,-0.00 046647,0.,0.00028452,0.,0.,-0.00034244,0.00167877,0.,0.00110455,-0.000 58551,0.,0.05718416,0.,0.00392061,0.00103004,0.,-0.00547977,-0.0144528 5,0.,0.,-0.31567616,0.,0.00547977,-0.01445285,0.,-0.00392061,0.0010300 4,0.,0.,-0.00035710,0.,0.00029433,-0.00114020,0.,0.00101353,0.00136102 ,0.,0.,0.34150600,-0.00068546,0.,0.,0.00665059,0.,0.,0.00111745,0.,0., -0.03430306,0.,0.,0.00564406,0.,0.,-0.00019732,0.,0.,-0.00119191,0.,0. ,0.00070697,0.,0.,-0.00356454,0.,0.,0.02432007,0.,0.00061967,-0.000504 54,0.,-0.00288171,-0.00540087,0.,-0.02132489,0.02058430,0.,-0.23215218 ,0.10724892,0.,0.00159729,-0.00089545,0.,-0.00021619,0.00031072,0.,-0. 00017226,0.00020315,0.,-0.00184461,0.00071192,0.,0.00110455,-0.0010135 3,0.,0.25121114,0.,-0.00042698,-0.00051841,0.,-0.00245716,-0.00033270, 0.,-0.01340764,0.00951089,0.,0.10939863,-0.12825843,0.,0.03077497,-0.0 1466459,0.,0.00151132,-0.00123090,0.,0.00022227,0.00013123,0.,-0.00071 192,0.00031567,0.,0.00058551,0.00136102,0.,-0.12168269,0.13628152,0.00 640918,0.,0.,-0.00038308,0.,0.,0.00715165,0.,0.,-0.00044558,0.,0.,-0.0 2977362,0.,0.,-0.00254338,0.,0.,-0.00102476,0.,0.,-0.00119191,0.,0.,0. 00154653,0.,0.,-0.00501348,0.,0.,0.02284269,0.,-0.00408643,0.00366582, 0.,0.00020375,0.00169705,0.,0.00297154,-0.00121136,0.,-0.00356394,0.00 344106,0.,-0.26809828,-0.09466893,0.,0.00120512,0.00134303,0.,-0.00174 633,-0.00102833,0.,-0.00017226,-0.00022227,0.,-0.00034244,-0.00029433, 0.,0.00219700,-0.00113240,0.,0.28183032,0.,0.00262354,-0.00063430,0.,0 .00107928,-0.00132524,0.,0.00160397,-0.00524780,0.,-0.03449787,-0.0124 5837,0.,-0.08204784,-0.08895204,0.,-0.00106587,0.00044842,0.,0.0010283 3,0.00059764,0.,-0.00020315,0.00013123,0.,-0.00167877,-0.00114020,0.,0 .00038859,0.00179645,0.,0.10328451,0.09810190,-0.04785734,0.,0.,0.0041 1813,0.,0.,-0.00626769,0.,0.,0.00411813,0.,0.,-0.04785734,0.,0.,-0.031 90718,0.,0.,0.00242576,0.,0.,0.00651664,0.,0.,0.00012731,0.,0.,0.00651 664,0.,0.,0.00242576,0.,0.,0.10764118,0.,-0.19541089,-0.05050391,0.,0. 03013641,-0.04877038,0.,-0.04887999,0.,0.,0.03013641,0.04877038,0.,-0. 19541089,0.05050391,0.,-0.03966733,0.,0.,-0.01039804,-0.00948527,0.,0. 00186219,0.00267391,0.,-0.00111091,0.,0.,0.00186219,-0.00267391,0.,-0. 01039804,0.00948527,0.,0.43727888,0.,-0.08674014,-0.12648965,0.,-0.018 64430,-0.01857916,0.,0.,-0.00109279,0.,0.01864430,-0.01857916,0.,0.086 74014,-0.12648965,0.,0.,-0.18878810,0.,0.01487385,0.00868231,0.,-0.000 04947,-0.00439175,0.,0.,0.00093123,0.,0.00004947,-0.00439175,0.,-0.014 87385,0.00868231,0.,0.,0.47050618||0.,0.00000334,-0.00000291,0.,-0.000 00009,0.00000091,0.,0.,-0.00000039,0.,0.00000009,0.00000091,0.,-0.0000 0334,-0.00000291,0.,0.,-0.00000078,0.,-0.00000121,0.00000066,0.,-0.000 00041,0.00000011,0.,0.,0.00000043,0.,0.00000041,0.00000011,0.,0.000001 21,0.00000066,0.,0.,0.00000319|||@ SIGN SEEN IN A RESTAURANT- WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE. Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 11 17:57:56 2015.