Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 864. 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 18-Oct-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kn812\Desktop\LAB YEAR 3\COMPUTATIONAL\MINIPROJ\Borata benzene\New folder\KN_boratabenzene_freq.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # freq ub3lyp/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=-5,116=2,140=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; ----------------------- Boratabenzene Frequency ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C 1.3124 -0.70378 0.00001 C 1.24875 0.67138 -0.00001 C 0.00001 1.34794 -0.00002 C -1.24875 0.67139 -0.00001 C -1.31241 -0.70377 0.00001 H 2.29939 -1.16406 0.00002 H 2.1512 1.28046 -0.00001 H 0.00001 2.43563 -0.00003 H -2.15119 1.28048 -0.00001 H -2.2994 -1.16404 0.00002 B -0.00001 -1.52871 0. H -0.00001 -2.72395 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 6 0 1.312402 -0.703779 0.000009 2 6 0 1.248752 0.671384 -0.000006 3 6 0 0.000007 1.347938 -0.000016 4 6 0 -1.248746 0.671393 -0.000005 5 6 0 -1.312409 -0.703768 0.000010 6 1 0 2.299394 -1.164060 0.000023 7 1 0 2.151199 1.280458 -0.000007 8 1 0 0.000010 2.435633 -0.000025 9 1 0 -2.151187 1.280476 -0.000006 10 1 0 -2.299404 -1.164042 0.000024 11 5 0 -0.000007 -1.528705 0.000000 12 1 0 -0.000012 -2.723947 0.000041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376635 0.000000 3 C 2.435554 1.420243 0.000000 4 C 2.906988 2.497498 1.420245 0.000000 5 C 2.624811 2.906990 2.435556 1.376634 0.000000 6 H 1.089042 2.114877 3.405483 3.994770 3.641015 7 H 2.154246 1.088752 2.152250 3.454068 3.991708 8 H 3.402687 2.161465 1.087695 2.161466 3.402688 9 H 3.991706 3.454067 2.152252 1.088752 2.154245 10 H 3.641014 3.994772 3.405486 2.114877 1.089041 11 B 1.550136 2.529781 2.876643 2.529779 1.550135 12 H 2.409047 3.617690 4.071885 3.617689 2.409047 6 7 8 9 10 6 H 0.000000 7 H 2.449006 0.000000 8 H 4.271412 2.441730 0.000000 9 H 5.077738 4.302386 2.441728 0.000000 10 H 4.598798 5.077740 4.271413 2.449007 0.000000 11 B 2.328135 3.538232 3.964338 3.538230 2.328134 12 H 2.778582 4.545654 5.159580 4.545653 2.778580 11 12 11 B 0.000000 12 H 1.195242 0.000000 Stoichiometry C5H6B(2) Framework group C1[X(C5H6B)] 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 6 0 1.312400 -0.703782 0.000009 2 6 0 1.248754 0.671381 -0.000006 3 6 0 0.000010 1.347938 -0.000016 4 6 0 -1.248744 0.671396 -0.000005 5 6 0 -1.312411 -0.703765 0.000010 6 1 0 2.299391 -1.164065 0.000023 7 1 0 2.151202 1.280453 -0.000007 8 1 0 0.000016 2.435633 -0.000025 9 1 0 -2.151184 1.280481 -0.000006 10 1 0 -2.299407 -1.164037 0.000024 11 5 0 -0.000011 -1.528705 0.000000 12 1 0 -0.000018 -2.723947 0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6340535 5.1178825 2.6817890 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 20 beta electrons nuclear repulsion energy 187.7031585953 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= 1.03D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=53724602. 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(UB3LYP) = -218.956088801 A.U. after 18 cycles NFock= 18 Conv=0.26D-08 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7757 S= 0.5128 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7757, after 0.7504 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= 20 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 20 NVA= 99 NVB= 100 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 and R2 ints in memory in canonical form, NReq=53663124. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 1.05D-14 2.56D-09 XBig12= 2.14D+02 7.94D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.05D-14 2.56D-09 XBig12= 4.39D+01 2.23D+00. 36 vectors produced by pass 2 Test12= 1.05D-14 2.56D-09 XBig12= 1.53D+00 4.02D-01. 36 vectors produced by pass 3 Test12= 1.05D-14 2.56D-09 XBig12= 5.36D-03 2.21D-02. 36 vectors produced by pass 4 Test12= 1.05D-14 2.56D-09 XBig12= 3.14D-05 1.09D-03. 36 vectors produced by pass 5 Test12= 1.05D-14 2.56D-09 XBig12= 3.12D-07 9.29D-05. 25 vectors produced by pass 6 Test12= 1.05D-14 2.56D-09 XBig12= 1.16D-09 5.85D-06. 3 vectors produced by pass 7 Test12= 1.05D-14 2.56D-09 XBig12= 3.78D-12 3.37D-07. 2 vectors produced by pass 8 Test12= 1.05D-14 2.56D-09 XBig12= 1.58D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 246 with 39 vectors. Isotropic polarizability for W= 0.000000 59.72 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: Alpha Orbitals: 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) Beta Orbitals: Occupied (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) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -10.21999 -10.19738 -10.19737 -10.17896 -10.17895 Alpha occ. eigenvalues -- -6.72473 -0.83211 -0.74550 -0.69001 -0.58555 Alpha occ. eigenvalues -- -0.53943 -0.50647 -0.42602 -0.42417 -0.41472 Alpha occ. eigenvalues -- -0.38381 -0.36127 -0.31216 -0.30610 -0.26275 Alpha occ. eigenvalues -- -0.22843 Alpha virt. eigenvalues -- -0.00465 -0.00220 0.08925 0.13958 0.14116 Alpha virt. eigenvalues -- 0.15418 0.17138 0.18269 0.21268 0.25358 Alpha virt. eigenvalues -- 0.27654 0.30464 0.30587 0.41035 0.41178 Alpha virt. eigenvalues -- 0.45788 0.47777 0.53592 0.54620 0.56882 Alpha virt. eigenvalues -- 0.57841 0.58178 0.59145 0.60582 0.60907 Alpha virt. eigenvalues -- 0.63668 0.65893 0.72685 0.78711 0.81154 Alpha virt. eigenvalues -- 0.82690 0.84125 0.84456 0.84928 0.91551 Alpha virt. eigenvalues -- 0.92871 0.95341 0.98567 1.04890 1.07675 Alpha virt. eigenvalues -- 1.08030 1.15414 1.16851 1.18074 1.28947 Alpha virt. eigenvalues -- 1.33687 1.34704 1.39579 1.40300 1.41159 Alpha virt. eigenvalues -- 1.54278 1.58622 1.61458 1.79245 1.83718 Alpha virt. eigenvalues -- 1.83844 1.86174 1.89258 1.89891 1.93395 Alpha virt. eigenvalues -- 1.96684 1.98084 2.06677 2.11299 2.23045 Alpha virt. eigenvalues -- 2.25432 2.28802 2.29352 2.32863 2.33659 Alpha virt. eigenvalues -- 2.38649 2.39368 2.40347 2.44227 2.45781 Alpha virt. eigenvalues -- 2.47722 2.51694 2.54608 2.55881 2.60217 Alpha virt. eigenvalues -- 2.66970 2.70902 2.71217 2.92324 2.98892 Alpha virt. eigenvalues -- 3.02705 3.13434 3.23110 3.23403 3.29945 Alpha virt. eigenvalues -- 3.40012 3.48289 3.62564 3.84345 4.14751 Alpha virt. eigenvalues -- 4.20489 4.36334 4.45752 4.71880 Beta occ. eigenvalues -- -10.21348 -10.19926 -10.19925 -10.17528 -10.17527 Beta occ. eigenvalues -- -6.72263 -0.82432 -0.74287 -0.67417 -0.57941 Beta occ. eigenvalues -- -0.53445 -0.50242 -0.42346 -0.42118 -0.41082 Beta occ. eigenvalues -- -0.37977 -0.33724 -0.30988 -0.30112 -0.25292 Beta virt. eigenvalues -- -0.13976 0.01377 0.02610 0.09078 0.13966 Beta virt. eigenvalues -- 0.15823 0.16329 0.17380 0.18548 0.22168 Beta virt. eigenvalues -- 0.25595 0.28100 0.30630 0.31143 0.41427 Beta virt. eigenvalues -- 0.41477 0.47428 0.48106 0.54013 0.55856 Beta virt. eigenvalues -- 0.57185 0.58629 0.58990 0.59580 0.60650 Beta virt. eigenvalues -- 0.61598 0.65794 0.66809 0.73756 0.79094 Beta virt. eigenvalues -- 0.81492 0.82629 0.84437 0.84715 0.85157 Beta virt. eigenvalues -- 0.91981 0.93002 0.95620 0.98751 1.05632 Beta virt. eigenvalues -- 1.07874 1.08393 1.17194 1.18441 1.18504 Beta virt. eigenvalues -- 1.29538 1.34526 1.36065 1.39866 1.40849 Beta virt. eigenvalues -- 1.42281 1.55529 1.59041 1.62763 1.79675 Beta virt. eigenvalues -- 1.84001 1.85230 1.86827 1.90149 1.90227 Beta virt. eigenvalues -- 1.94587 1.97393 1.98630 2.06813 2.13203 Beta virt. eigenvalues -- 2.23898 2.25942 2.29431 2.29695 2.33194 Beta virt. eigenvalues -- 2.33975 2.39089 2.39273 2.40502 2.45350 Beta virt. eigenvalues -- 2.45784 2.48015 2.52554 2.54793 2.56934 Beta virt. eigenvalues -- 2.60696 2.67449 2.71203 2.71817 2.92419 Beta virt. eigenvalues -- 2.99158 3.02959 3.13532 3.23147 3.23482 Beta virt. eigenvalues -- 3.30083 3.40288 3.48366 3.63252 3.84580 Beta virt. eigenvalues -- 4.15538 4.20616 4.37193 4.46273 4.72517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.867531 0.577942 -0.034459 -0.023657 -0.022288 0.356867 2 C 0.577942 4.820705 0.487921 -0.048172 -0.023657 -0.034576 3 C -0.034459 0.487921 4.937048 0.487919 -0.034459 0.006688 4 C -0.023657 -0.048172 0.487919 4.820705 0.577943 0.000410 5 C -0.022288 -0.023657 -0.034459 0.577943 4.867530 0.002431 6 H 0.356867 -0.034576 0.006688 0.000410 0.002431 0.642303 7 H -0.041893 0.365581 -0.053777 0.005163 -0.000034 -0.010419 8 H 0.005097 -0.042434 0.367100 -0.042434 0.005097 -0.000199 9 H -0.000034 0.005163 -0.053777 0.365581 -0.041893 0.000011 10 H 0.002431 0.000410 0.006688 -0.034576 0.356867 -0.000077 11 B 0.472385 -0.025894 -0.055577 -0.025894 0.472385 -0.044260 12 H -0.024618 0.001232 0.001036 0.001232 -0.024618 -0.001679 7 8 9 10 11 12 1 C -0.041893 0.005097 -0.000034 0.002431 0.472385 -0.024618 2 C 0.365581 -0.042434 0.005163 0.000410 -0.025894 0.001232 3 C -0.053777 0.367100 -0.053777 0.006688 -0.055577 0.001036 4 C 0.005163 -0.042434 0.365581 -0.034576 -0.025894 0.001232 5 C -0.000034 0.005097 -0.041893 0.356867 0.472385 -0.024618 6 H -0.010419 -0.000199 0.000011 -0.000077 -0.044260 -0.001679 7 H 0.647736 -0.006603 -0.000146 0.000011 0.006723 -0.000127 8 H -0.006603 0.622405 -0.006603 -0.000199 0.000522 0.000007 9 H -0.000146 -0.006603 0.647737 -0.010419 0.006723 -0.000127 10 H 0.000011 -0.000199 -0.010419 0.642303 -0.044260 -0.001679 11 B 0.006723 0.000522 0.006723 -0.044260 3.721977 0.374429 12 H -0.000127 0.000007 -0.000127 -0.001679 0.374429 0.753067 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.290109 -0.018659 -0.014043 -0.000524 -0.000576 0.002366 2 C -0.018659 -0.157557 0.013542 0.000516 -0.000524 0.000577 3 C -0.014043 0.013542 0.510810 0.013542 -0.014043 -0.000023 4 C -0.000524 0.000516 0.013542 -0.157555 -0.018659 -0.000068 5 C -0.000576 -0.000524 -0.014043 -0.018659 0.290102 0.000072 6 H 0.002366 0.000577 -0.000023 -0.000068 0.000072 -0.017993 7 H -0.000061 0.001388 -0.000468 0.000033 -0.000047 0.000331 8 H -0.000090 0.000448 0.002281 0.000448 -0.000090 0.000006 9 H -0.000047 0.000033 -0.000468 0.001388 -0.000061 -0.000001 10 H 0.000072 -0.000068 -0.000023 0.000577 0.002366 0.000003 11 B 0.049628 -0.004846 -0.010750 -0.004846 0.049627 0.000166 12 H -0.000568 0.000023 -0.000037 0.000023 -0.000568 0.000060 7 8 9 10 11 12 1 C -0.000061 -0.000090 -0.000047 0.000072 0.049628 -0.000568 2 C 0.001388 0.000448 0.000033 -0.000068 -0.004846 0.000023 3 C -0.000468 0.002281 -0.000468 -0.000023 -0.010750 -0.000037 4 C 0.000033 0.000448 0.001388 0.000577 -0.004846 0.000023 5 C -0.000047 -0.000090 -0.000061 0.002366 0.049627 -0.000568 6 H 0.000331 0.000006 -0.000001 0.000003 0.000166 0.000060 7 H 0.003343 0.000173 -0.000001 -0.000001 0.000070 0.000003 8 H 0.000173 -0.026205 0.000173 0.000006 -0.000011 0.000000 9 H -0.000001 0.000173 0.003343 0.000331 0.000070 0.000003 10 H -0.000001 0.000006 0.000331 -0.017992 0.000166 0.000060 11 B 0.000070 -0.000011 0.000070 0.000166 0.186209 0.005434 12 H 0.000003 0.000000 0.000003 0.000060 0.005434 -0.018278 Mulliken charges and spin densities: 1 2 1 C -0.135305 0.307605 2 C -0.084221 -0.165128 3 C -0.062350 0.500320 4 C -0.084221 -0.165126 5 C -0.135305 0.307598 6 H 0.082500 -0.014504 7 H 0.087786 0.004764 8 H 0.098243 -0.022862 9 H 0.087786 0.004764 10 H 0.082500 -0.014503 11 B 0.140740 0.270915 12 H -0.078154 -0.013844 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.052805 0.293102 2 C 0.003565 -0.160364 3 C 0.035893 0.477458 4 C 0.003565 -0.160361 5 C -0.052805 0.293095 11 B 0.062586 0.257072 APT charges: 1 1 C -0.124252 2 C -0.112911 3 C 0.233273 4 C -0.112906 5 C -0.124254 6 H 0.008180 7 H 0.003992 8 H 0.013322 9 H 0.003991 10 H 0.008180 11 B 0.396220 12 H -0.192835 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.116071 2 C -0.108919 3 C 0.246594 4 C -0.108915 5 C -0.116074 11 B 0.203384 Electronic spatial extent (au): = 480.1405 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.7325 Z= 0.0000 Tot= 1.7325 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.4162 YY= -35.5511 ZZ= -37.5180 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7455 YY= -0.3893 ZZ= -2.3562 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 21.6011 ZZZ= 0.0000 XYY= 0.0001 XXY= 2.6563 XXZ= 0.0001 XZZ= 0.0000 YZZ= 1.0832 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.4031 YYYY= -333.6312 ZZZZ= -39.3325 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0003 YYYZ= 0.0014 ZZZX= 0.0001 ZZZY= 0.0014 XXYY= -100.9496 XXZZ= -65.8342 YYZZ= -61.7131 XXYZ= 0.0002 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.877031585953D+02 E-N=-8.815837096976D+02 KE= 2.168019158770D+02 Exact polarizability: 74.128 0.000 80.185 0.000 -0.001 24.847 Approx polarizability: 110.638 0.000 133.840 0.000 -0.001 37.635 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02394 26.91258 9.60308 8.97707 2 C(13) -0.02430 -27.31950 -9.74828 -9.11281 3 C(13) 0.05175 58.17772 20.75926 19.40600 4 C(13) -0.02430 -27.31918 -9.74816 -9.11270 5 C(13) 0.02394 26.91181 9.60280 8.97681 6 H(1) -0.00452 -20.19353 -7.20555 -6.73584 7 H(1) 0.00151 6.76542 2.41407 2.25670 8 H(1) -0.00732 -32.72034 -11.67543 -10.91433 9 H(1) 0.00151 6.76528 2.41402 2.25665 10 H(1) -0.00452 -20.19311 -7.20540 -6.73570 11 B(11) 0.00952 13.65106 4.87104 4.55350 12 H(1) -0.00329 -14.72085 -5.25277 -4.91035 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.142661 -0.155195 0.297857 2 Atom 0.055556 0.064058 -0.119613 3 Atom -0.255825 -0.238845 0.494670 4 Atom 0.055555 0.064056 -0.119611 5 Atom -0.142657 -0.155192 0.297850 6 Atom 0.020867 -0.017835 -0.003032 7 Atom 0.005366 0.001107 -0.006474 8 Atom -0.034385 0.036512 -0.002128 9 Atom 0.005367 0.001107 -0.006474 10 Atom 0.020867 -0.017835 -0.003032 11 Atom -0.057811 -0.067261 0.125071 12 Atom -0.012541 0.016163 -0.003621 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002789 -0.000008 0.000002 2 Atom -0.005851 0.000001 -0.000002 3 Atom 0.000000 0.000000 0.000007 4 Atom 0.005851 -0.000001 -0.000002 5 Atom 0.002788 0.000008 0.000002 6 Atom -0.013666 0.000000 0.000000 7 Atom -0.003987 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.003987 0.000000 0.000000 10 Atom 0.013665 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000004 12 Atom 0.000000 0.000000 -0.000001 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1558 -20.905 -7.460 -6.973 0.2078 0.9782 0.0000 1 C(13) Bbb -0.1421 -19.064 -6.803 -6.359 0.9782 -0.2078 0.0000 Bcc 0.2979 39.969 14.262 13.332 0.0000 0.0000 1.0000 Baa -0.1196 -16.051 -5.727 -5.354 0.0000 0.0000 1.0000 2 C(13) Bbb 0.0526 7.055 2.517 2.353 0.8910 0.4540 0.0000 Bcc 0.0670 8.996 3.210 3.001 -0.4540 0.8910 0.0000 Baa -0.2558 -34.329 -12.250 -11.451 1.0000 0.0000 0.0000 3 C(13) Bbb -0.2388 -32.051 -11.436 -10.691 0.0000 1.0000 0.0000 Bcc 0.4947 66.380 23.686 22.142 0.0000 0.0000 1.0000 Baa -0.1196 -16.051 -5.727 -5.354 0.0000 0.0000 1.0000 4 C(13) Bbb 0.0526 7.055 2.517 2.353 0.8910 -0.4540 0.0000 Bcc 0.0670 8.996 3.210 3.001 0.4540 0.8910 0.0000 Baa -0.1558 -20.905 -7.459 -6.973 -0.2078 0.9782 0.0000 5 C(13) Bbb -0.1421 -19.064 -6.802 -6.359 0.9782 0.2078 0.0000 Bcc 0.2978 39.969 14.262 13.332 0.0000 0.0000 1.0000 Baa -0.0222 -11.831 -4.222 -3.946 0.3026 0.9531 0.0000 6 H(1) Bbb -0.0030 -1.618 -0.577 -0.540 0.0000 0.0000 1.0000 Bcc 0.0252 13.449 4.799 4.486 0.9531 -0.3026 0.0000 Baa -0.0065 -3.454 -1.232 -1.152 0.0000 0.0000 1.0000 7 H(1) Bbb -0.0013 -0.685 -0.244 -0.228 0.5142 0.8576 0.0000 Bcc 0.0078 4.139 1.477 1.381 0.8576 -0.5142 0.0000 Baa -0.0344 -18.346 -6.546 -6.120 1.0000 0.0000 0.0000 8 H(1) Bbb -0.0021 -1.135 -0.405 -0.379 0.0000 0.0000 1.0000 Bcc 0.0365 19.481 6.951 6.498 0.0000 1.0000 0.0000 Baa -0.0065 -3.454 -1.232 -1.152 0.0000 0.0000 1.0000 9 H(1) Bbb -0.0013 -0.685 -0.244 -0.228 -0.5142 0.8577 0.0000 Bcc 0.0078 4.139 1.477 1.381 0.8577 0.5142 0.0000 Baa -0.0222 -11.831 -4.221 -3.946 -0.3026 0.9531 0.0000 10 H(1) Bbb -0.0030 -1.618 -0.577 -0.540 0.0000 0.0000 1.0000 Bcc 0.0252 13.449 4.799 4.486 0.9531 0.3026 0.0000 Baa -0.0673 -11.516 -4.109 -3.841 0.0000 1.0000 0.0000 11 B(11) Bbb -0.0578 -9.898 -3.532 -3.302 1.0000 0.0000 0.0000 Bcc 0.1251 21.414 7.641 7.143 0.0000 0.0000 1.0000 Baa -0.0125 -6.692 -2.388 -2.232 1.0000 0.0000 0.0000 12 H(1) Bbb -0.0036 -1.932 -0.689 -0.645 0.0000 0.0000 1.0000 Bcc 0.0162 8.624 3.077 2.877 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.6493 -0.0011 -0.0009 -0.0007 3.2575 4.3472 Low frequencies --- 245.4829 344.7422 500.5302 Diagonal vibrational polarizability: 1.4416028 1.8645848 4.2321874 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 -- 245.4829 344.7422 500.5302 Red. masses -- 2.0446 3.1055 2.0961 Frc consts -- 0.0726 0.2175 0.3094 IR Inten -- 1.4597 0.0000 1.8743 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.00 0.00 0.22 0.00 0.00 -0.09 2 6 0.00 0.00 0.04 0.00 0.00 -0.22 0.00 0.00 0.16 3 6 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 -0.17 4 6 0.00 0.00 0.04 0.00 0.00 0.22 0.00 0.00 0.16 5 6 0.00 0.00 0.14 0.00 0.00 -0.22 0.00 0.00 -0.09 6 1 0.00 0.00 0.29 0.00 0.00 0.41 0.00 0.00 -0.01 7 1 0.00 0.00 0.08 0.00 0.00 -0.48 0.00 0.00 0.37 8 1 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 0.00 -0.58 9 1 0.00 0.00 0.08 0.00 0.00 0.48 0.00 0.00 0.37 10 1 0.00 0.00 0.29 0.00 0.00 -0.41 0.00 0.00 -0.01 11 5 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 -0.03 12 1 0.00 0.00 -0.79 0.00 0.00 0.00 0.00 0.00 0.54 4 5 6 A A A Frequencies -- 518.3749 560.0273 642.4037 Red. masses -- 6.3519 6.3151 1.1174 Frc consts -- 1.0056 1.1669 0.2717 IR Inten -- 2.9757 0.1574 23.5263 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.21 0.00 -0.28 -0.01 0.00 0.00 0.00 0.01 2 6 0.22 0.26 0.00 -0.20 0.03 0.00 0.00 0.00 0.05 3 6 0.19 0.00 0.00 0.00 0.32 0.00 0.00 0.00 0.02 4 6 0.22 -0.26 0.00 0.20 0.03 0.00 0.00 0.00 0.05 5 6 -0.22 -0.21 0.00 0.28 -0.01 0.00 0.00 0.00 0.01 6 1 -0.33 -0.04 0.00 -0.17 0.21 0.00 0.00 0.00 -0.45 7 1 0.31 0.12 0.00 -0.03 -0.23 0.00 0.00 0.00 -0.33 8 1 -0.16 0.00 0.00 0.00 0.32 0.00 0.00 0.00 -0.50 9 1 0.31 -0.12 0.00 0.03 -0.23 0.00 0.00 0.00 -0.33 10 1 -0.33 0.04 0.00 0.17 0.21 0.00 0.00 0.00 -0.45 11 5 -0.21 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 0.06 12 1 0.21 0.00 0.00 0.00 -0.38 0.00 0.00 0.00 -0.34 7 8 9 A A A Frequencies -- 749.1788 836.1250 866.4884 Red. masses -- 1.2350 1.7356 3.5013 Frc consts -- 0.4084 0.7149 1.5488 IR Inten -- 0.0000 35.1744 8.2445 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 0.06 0.24 0.01 0.00 2 6 0.00 0.00 -0.06 0.00 0.00 -0.03 0.03 0.08 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.06 0.00 4 6 0.00 0.00 0.06 0.00 0.00 -0.03 -0.03 0.08 0.00 5 6 0.00 0.00 0.08 0.00 0.00 0.06 -0.24 0.01 0.00 6 1 0.00 0.00 0.58 0.00 0.00 0.10 0.40 0.33 0.00 7 1 0.00 0.00 0.38 0.00 0.00 -0.30 -0.05 0.21 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.51 0.00 0.06 0.00 9 1 0.00 0.00 -0.38 0.00 0.00 -0.30 0.05 0.21 0.00 10 1 0.00 0.00 -0.58 0.00 0.00 0.10 -0.40 0.33 0.00 11 5 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 -0.32 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.69 0.00 -0.34 0.00 10 11 12 A A A Frequencies -- 916.6567 935.2273 951.1376 Red. masses -- 1.4232 1.4981 5.7874 Frc consts -- 0.7046 0.7720 3.0847 IR Inten -- 0.9597 15.4972 4.4172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 0.00 -0.08 0.19 -0.12 0.00 2 6 -0.02 -0.06 0.00 0.00 0.00 -0.04 -0.27 -0.16 0.00 3 6 0.02 0.00 0.00 0.00 0.00 0.14 0.00 0.28 0.00 4 6 -0.02 0.06 0.00 0.00 0.00 -0.04 0.27 -0.16 0.00 5 6 -0.08 0.00 0.00 0.00 0.00 -0.08 -0.19 -0.12 0.00 6 1 -0.13 -0.09 0.00 0.00 0.00 0.42 0.30 0.14 0.00 7 1 0.03 -0.14 0.00 0.00 0.00 0.15 -0.23 -0.22 0.00 8 1 0.13 0.00 0.00 0.00 0.00 -0.66 0.00 0.28 0.00 9 1 0.03 0.14 0.00 0.00 0.00 0.15 0.23 -0.22 0.00 10 1 -0.13 0.09 0.00 0.00 0.00 0.42 -0.30 0.14 0.00 11 5 0.13 0.00 0.00 0.00 0.00 0.10 0.00 0.26 0.00 12 1 0.92 0.00 0.00 0.00 0.00 -0.34 0.00 0.27 0.00 13 14 15 A A A Frequencies -- 978.6570 1000.9121 1018.9622 Red. masses -- 2.8619 1.3296 1.3050 Frc consts -- 1.6149 0.7848 0.7983 IR Inten -- 0.2867 0.0000 0.5411 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.00 0.00 0.00 -0.07 0.00 0.00 -0.07 2 6 0.19 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.09 3 6 0.00 0.28 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 4 6 -0.19 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.09 5 6 -0.03 -0.09 0.00 0.00 0.00 0.07 0.00 0.00 -0.07 6 1 -0.10 -0.39 0.00 0.00 0.00 0.38 0.00 0.00 0.39 7 1 0.38 -0.26 0.00 0.00 0.00 -0.58 0.00 0.00 -0.55 8 1 0.00 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.24 9 1 -0.38 -0.26 0.00 0.00 0.00 0.58 0.00 0.00 -0.55 10 1 0.10 -0.39 0.00 0.00 0.00 -0.38 0.00 0.00 0.39 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 16 17 18 A A A Frequencies -- 1102.8028 1160.3046 1193.1637 Red. masses -- 1.4212 1.3522 1.1573 Frc consts -- 1.0184 1.0726 0.9707 IR Inten -- 7.6636 2.2055 4.5974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 0.00 0.04 -0.02 0.00 0.02 -0.05 0.00 2 6 -0.06 -0.02 0.00 -0.05 0.04 0.00 -0.04 0.05 0.00 3 6 0.13 0.00 0.00 0.09 0.00 0.00 0.00 0.02 0.00 4 6 -0.06 0.02 0.00 -0.05 -0.04 0.00 0.04 0.05 0.00 5 6 -0.05 -0.06 0.00 0.04 0.02 0.00 -0.02 -0.05 0.00 6 1 0.16 0.51 0.00 -0.02 -0.16 0.00 -0.18 -0.47 0.00 7 1 0.04 -0.19 0.00 -0.28 0.39 0.00 -0.27 0.40 0.00 8 1 0.52 0.00 0.00 0.61 0.00 0.00 0.00 0.02 0.00 9 1 0.04 0.19 0.00 -0.28 -0.39 0.00 0.27 0.40 0.00 10 1 0.16 -0.51 0.00 -0.02 0.16 0.00 0.18 -0.47 0.00 11 5 0.04 0.00 0.00 -0.10 0.00 0.00 0.00 -0.02 0.00 12 1 -0.24 0.00 0.00 0.28 0.00 0.00 0.00 -0.03 0.00 19 20 21 A A A Frequencies -- 1230.8803 1336.3543 1415.9255 Red. masses -- 1.7101 3.3322 1.5706 Frc consts -- 1.5266 3.5062 1.8553 IR Inten -- 15.7827 21.2208 8.0712 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.00 -0.05 -0.21 0.00 -0.08 -0.02 0.00 2 6 0.03 -0.04 0.00 -0.09 0.15 0.00 0.09 -0.09 0.00 3 6 -0.03 0.00 0.00 0.22 0.00 0.00 -0.01 0.00 0.00 4 6 0.03 0.04 0.00 -0.09 -0.15 0.00 0.09 0.09 0.00 5 6 0.06 0.01 0.00 -0.05 0.21 0.00 -0.08 0.02 0.00 6 1 0.26 0.41 0.00 0.15 0.20 0.00 0.05 0.29 0.00 7 1 0.04 -0.06 0.00 -0.01 0.04 0.00 -0.32 0.52 0.00 8 1 -0.27 0.00 0.00 -0.80 0.00 0.00 -0.15 0.00 0.00 9 1 0.04 0.06 0.00 -0.01 -0.04 0.00 -0.32 -0.52 0.00 10 1 0.26 -0.41 0.00 0.15 -0.20 0.00 0.05 -0.29 0.00 11 5 -0.24 0.00 0.00 0.09 0.00 0.00 0.07 0.00 0.00 12 1 0.62 0.00 0.00 0.13 0.00 0.00 -0.10 0.00 0.00 22 23 24 A A A Frequencies -- 1446.1650 1541.0894 1597.5944 Red. masses -- 1.6375 2.7009 5.0106 Frc consts -- 2.0177 3.7793 7.5349 IR Inten -- 39.1112 1.2317 0.0102 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.11 0.00 0.05 0.15 0.00 -0.02 -0.26 0.00 2 6 -0.09 0.03 0.00 -0.09 -0.12 0.00 -0.08 0.31 0.00 3 6 0.00 -0.05 0.00 0.24 0.00 0.00 0.00 -0.13 0.00 4 6 0.09 0.03 0.00 -0.09 0.12 0.00 0.08 0.31 0.00 5 6 -0.08 0.11 0.00 0.05 -0.15 0.00 0.02 -0.26 0.00 6 1 -0.17 -0.42 0.00 -0.14 -0.23 0.00 0.18 0.13 0.00 7 1 0.23 -0.46 0.00 -0.23 0.05 0.00 0.36 -0.35 0.00 8 1 0.00 -0.07 0.00 -0.77 0.00 0.00 0.00 -0.14 0.00 9 1 -0.23 -0.46 0.00 -0.23 -0.05 0.00 -0.36 -0.35 0.00 10 1 0.17 -0.42 0.00 -0.14 0.23 0.00 -0.18 0.13 0.00 11 5 0.00 -0.06 0.00 -0.03 0.00 0.00 0.00 0.09 0.00 12 1 0.00 -0.08 0.00 -0.08 0.00 0.00 0.00 0.10 0.00 25 26 27 A A A Frequencies -- 2638.4609 3146.0729 3149.2432 Red. masses -- 1.0971 1.0837 1.0852 Frc consts -- 4.4999 6.3200 6.3414 IR Inten -- 181.9109 17.4593 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.04 -0.02 0.00 2 6 0.00 0.00 0.00 0.04 0.02 0.00 -0.03 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.04 0.02 0.00 -0.03 0.02 0.00 5 6 0.00 0.00 0.00 0.03 0.01 0.00 0.04 0.02 0.00 6 1 -0.01 0.01 0.00 0.39 -0.18 0.00 -0.45 0.21 0.00 7 1 0.00 0.00 0.00 -0.43 -0.29 0.00 0.41 0.27 0.00 8 1 0.00 0.00 0.00 0.00 0.28 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.43 -0.29 0.00 0.41 -0.27 0.00 10 1 0.01 0.01 0.00 -0.39 -0.18 0.00 -0.45 -0.21 0.00 11 5 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -1.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3164.6864 3167.5356 3185.5060 Red. masses -- 1.0907 1.0941 1.0945 Frc consts -- 6.4361 6.4680 6.5440 IR Inten -- 6.7248 65.9070 21.5214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 -0.04 0.02 0.00 -0.01 0.01 0.00 2 6 -0.02 -0.02 0.00 -0.04 -0.03 0.00 -0.03 -0.02 0.00 3 6 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 4 6 0.02 -0.02 0.00 -0.04 0.03 0.00 0.03 -0.02 0.00 5 6 0.04 0.02 0.00 -0.04 -0.02 0.00 0.01 0.01 0.00 6 1 0.48 -0.23 0.00 0.45 -0.21 0.00 0.13 -0.06 0.00 7 1 0.27 0.18 0.00 0.42 0.28 0.00 0.29 0.19 0.00 8 1 0.00 -0.45 0.00 -0.01 0.00 0.00 0.00 0.84 0.00 9 1 -0.27 0.18 0.00 0.42 -0.28 0.00 -0.29 0.19 0.00 10 1 -0.48 -0.23 0.00 0.45 0.21 0.00 -0.13 -0.06 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 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 5 and mass 11.00931 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 77.05626 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 320.32731 352.63436 672.96167 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27039 0.24562 0.12871 Rotational constants (GHZ): 5.63405 5.11788 2.68179 Zero-point vibrational energy 248468.5 (Joules/Mol) 59.38540 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 353.19 496.01 720.15 745.82 805.75 (Kelvin) 924.27 1077.90 1203.00 1246.68 1318.86 1345.58 1368.47 1408.07 1440.09 1466.06 1586.69 1669.42 1716.69 1770.96 1922.71 2037.20 2080.71 2217.28 2298.58 3796.15 4526.49 4531.05 4553.27 4557.37 4583.23 Zero-point correction= 0.094637 (Hartree/Particle) Thermal correction to Energy= 0.099669 Thermal correction to Enthalpy= 0.100614 Thermal correction to Gibbs Free Energy= 0.066032 Sum of electronic and zero-point Energies= -218.861452 Sum of electronic and thermal Energies= -218.856419 Sum of electronic and thermal Enthalpies= -218.855475 Sum of electronic and thermal Free Energies= -218.890057 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.543 19.561 72.783 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.833 Vibrational 60.766 13.599 6.631 Vibration 1 0.660 1.770 1.763 Vibration 2 0.723 1.586 1.190 Vibration 3 0.856 1.249 0.657 Vibration 4 0.873 1.209 0.614 Vibration 5 0.916 1.118 0.524 Q Log10(Q) Ln(Q) Total Bot 0.424152D-30 -30.372478 -69.935215 Total V=0 0.143638D+14 13.157270 30.295734 Vib (Bot) 0.808210D-43 -43.092476 -99.224093 Vib (Bot) 1 0.796741D+00 -0.098683 -0.227226 Vib (Bot) 2 0.536998D+00 -0.270027 -0.621761 Vib (Bot) 3 0.328203D+00 -0.483857 -1.114122 Vib (Bot) 4 0.311848D+00 -0.506057 -1.165239 Vib (Bot) 5 0.277519D+00 -0.556707 -1.281865 Vib (V=0) 0.273698D+01 0.437272 1.006856 Vib (V=0) 1 0.144064D+01 0.158554 0.365085 Vib (V=0) 2 0.123373D+01 0.091222 0.210046 Vib (V=0) 3 0.109809D+01 0.040640 0.093577 Vib (V=0) 4 0.108928D+01 0.037139 0.085516 Vib (V=0) 5 0.107185D+01 0.030136 0.069390 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.986963D+05 4.994301 11.499803 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007319 -0.000001542 -0.000001570 2 6 -0.000012552 -0.000001255 0.000000126 3 6 -0.000001166 0.000001628 0.000000121 4 6 0.000013360 -0.000000023 0.000000073 5 6 -0.000006874 -0.000002199 -0.000001602 6 1 -0.000002842 -0.000000137 -0.000000154 7 1 0.000004630 0.000000252 0.000000133 8 1 0.000000083 -0.000000199 -0.000000142 9 1 -0.000004618 0.000000247 0.000000160 10 1 0.000002629 -0.000000014 -0.000000132 11 5 0.000000010 0.000005201 0.000004387 12 1 0.000000020 -0.000001958 -0.000001401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013360 RMS 0.000003961 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 --- 0.00453 0.01161 0.01804 0.02465 0.03562 Eigenvalues --- 0.04834 0.05325 0.05689 0.05739 0.05793 Eigenvalues --- 0.07634 0.08239 0.08251 0.14695 0.17355 Eigenvalues --- 0.17684 0.18186 0.18392 0.25363 0.33371 Eigenvalues --- 0.35621 0.52884 0.57913 0.74451 0.77063 Eigenvalues --- 0.90833 0.93873 0.97950 1.14420 1.22177 Angle between quadratic step and forces= 57.75 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000003 0.000004 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.48008 0.00001 0.00000 0.00001 0.00001 2.48009 Y1 -1.32995 0.00000 0.00000 0.00000 0.00000 -1.32995 Z1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 X2 2.35980 -0.00001 0.00000 -0.00002 -0.00002 2.35978 Y2 1.26873 0.00000 0.00000 0.00000 0.00000 1.26873 Z2 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X3 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Y3 2.54723 0.00000 0.00000 0.00001 0.00002 2.54725 Z3 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 X4 -2.35979 0.00001 0.00000 0.00002 0.00002 -2.35977 Y4 1.26875 0.00000 0.00000 0.00000 0.00000 1.26875 Z4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X5 -2.48009 -0.00001 0.00000 0.00000 0.00000 -2.48010 Y5 -1.32993 0.00000 0.00000 0.00000 0.00000 -1.32993 Z5 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 X6 4.34522 0.00000 0.00000 -0.00001 -0.00001 4.34522 Y6 -2.19975 0.00000 0.00000 -0.00001 -0.00001 -2.19976 Z6 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00003 X7 4.06518 0.00000 0.00000 0.00001 0.00001 4.06519 Y7 2.41971 0.00000 0.00000 -0.00003 -0.00002 2.41969 Z7 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 X8 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 Y8 4.60268 0.00000 0.00000 0.00001 0.00002 4.60269 Z8 -0.00005 0.00000 0.00000 0.00000 0.00001 -0.00004 X9 -4.06515 0.00000 0.00000 -0.00002 -0.00002 -4.06517 Y9 2.41975 0.00000 0.00000 -0.00003 -0.00002 2.41972 Z9 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 X10 -4.34524 0.00000 0.00000 0.00001 0.00001 -4.34524 Y10 -2.19972 0.00000 0.00000 -0.00001 0.00000 -2.19972 Z10 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 X11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Y11 -2.88883 0.00001 0.00000 0.00001 0.00001 -2.88882 Z11 0.00000 0.00000 0.00000 0.00003 0.00004 0.00004 X12 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 Y12 -5.14751 0.00000 0.00000 0.00000 0.00000 -5.14751 Z12 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00006 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-4.895138D-10 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 18 10:42:04 2014.