Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6932. 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-Nov-2013 ****************************************** %chk=H:\3rdyearminiproject\MAM_B6H6_FREQ_6_31G(DP).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=con ver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=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=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------- B6H6 frequency -------------- Symbolic Z-matrix: Charge = -2 Multiplicity = 1 H -1.14093 -0.57503 0.7635 H 2.30929 -0.61135 1.01426 H 2.29524 2.77975 1.69884 H -1.15499 2.81607 1.44806 B 0.48744 0.85988 2.43052 B 1.43885 1.94363 1.46569 B -0.29158 1.96186 1.33996 B 1.44589 0.24286 1.12238 B -0.28454 0.26109 0.99662 B 0.66686 1.34484 0.03181 H 0.75604 1.58582 -1.16017 H 0.39826 0.6189 3.6225 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 -1.140934 -0.575033 0.763504 2 1 0 2.309293 -0.611353 1.014261 3 1 0 2.295238 2.779746 1.698837 4 1 0 -1.154992 2.816073 1.448058 5 5 0 0.487440 0.859879 2.430521 6 5 0 1.438846 1.943633 1.465692 7 5 0 -0.291583 1.961857 1.339959 8 5 0 1.445887 0.242863 1.122383 9 5 0 -0.284544 0.261090 0.996623 10 5 0 0.666860 1.344836 0.031807 11 1 0 0.756040 1.585824 -1.160171 12 1 0 0.398264 0.618897 3.622500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.459518 0.000000 3 H 4.892511 3.459537 0.000000 4 H 3.459539 4.892515 3.459523 0.000000 5 B 2.736699 2.736689 2.736674 2.736697 0.000000 6 B 3.673147 2.736681 1.219364 2.736687 1.735106 7 B 2.736697 3.673152 2.736673 1.219363 1.735096 8 B 2.736675 1.219363 2.736690 3.673152 1.735095 9 B 1.219365 2.736687 3.673147 2.736679 1.735100 10 B 2.736676 2.736691 2.736708 2.736686 2.453814 11 H 3.459529 3.459528 3.459553 3.459540 3.673175 12 H 3.459546 3.459546 3.459517 3.459535 1.219360 6 7 8 9 10 6 B 0.000000 7 B 1.735087 0.000000 8 B 1.735088 2.453789 0.000000 9 B 2.453783 1.735090 1.735091 0.000000 10 B 1.735093 1.735105 1.735103 1.735092 0.000000 11 H 2.736678 2.736707 2.736693 2.736694 1.219360 12 H 2.736706 2.736681 2.736695 2.736692 3.673174 11 12 11 H 0.000000 12 H 4.892534 0.000000 Symmetry turned off by external request. Stoichiometry B6H6(2-) Framework group C1[X(B6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5897501 5.5897033 5.5896890 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 150.3746482800 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.07D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -152.657654751 A.U. after 12 cycles NFock= 12 Conv=0.23D-09 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 120 NOA= 19 NOB= 19 NVA= 101 NVB= 101 **** Warning!!: The largest alpha MO coefficient is 0.12673126D+02 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=27305419. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 4.92D-15 2.56D-09 XBig12= 8.65D+01 4.26D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 4.92D-15 2.56D-09 XBig12= 1.30D+01 1.15D+00. 36 vectors produced by pass 2 Test12= 4.92D-15 2.56D-09 XBig12= 5.95D-02 6.25D-02. 36 vectors produced by pass 3 Test12= 4.92D-15 2.56D-09 XBig12= 1.04D-04 2.80D-03. 36 vectors produced by pass 4 Test12= 4.92D-15 2.56D-09 XBig12= 1.11D-07 1.02D-04. 28 vectors produced by pass 5 Test12= 4.92D-15 2.56D-09 XBig12= 1.01D-10 2.71D-06. 3 vectors produced by pass 6 Test12= 4.92D-15 2.56D-09 XBig12= 8.75D-14 6.37D-08. 2 vectors produced by pass 7 Test12= 4.92D-15 2.56D-09 XBig12= 8.26D-17 4.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 213 with 39 vectors. Isotropic polarizability for W= 0.000000 79.28 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. ********************************************************************** Alpha occ. eigenvalues -- -6.31499 -6.31436 -6.31436 -6.31436 -6.31403 Alpha occ. eigenvalues -- -6.31402 -0.31228 -0.08046 -0.08046 -0.08046 Alpha occ. eigenvalues -- -0.02657 -0.00404 -0.00404 0.08872 0.08872 Alpha occ. eigenvalues -- 0.08872 0.16377 0.16377 0.16377 Alpha virt. eigenvalues -- 0.46037 0.46037 0.46037 0.46812 0.51823 Alpha virt. eigenvalues -- 0.51823 0.51823 0.53732 0.53732 0.58762 Alpha virt. eigenvalues -- 0.58762 0.58762 0.63311 0.63311 0.63312 Alpha virt. eigenvalues -- 0.73136 0.75035 0.75035 0.75035 0.85634 Alpha virt. eigenvalues -- 0.85634 0.87265 0.87265 0.87265 0.89529 Alpha virt. eigenvalues -- 0.89529 0.89530 0.90470 0.90471 1.02132 Alpha virt. eigenvalues -- 1.02133 1.02133 1.12306 1.15622 1.15622 Alpha virt. eigenvalues -- 1.15622 1.22289 1.22289 1.22290 1.25014 Alpha virt. eigenvalues -- 1.33908 1.33908 1.56032 1.56033 1.56033 Alpha virt. eigenvalues -- 1.58825 1.58826 1.67917 1.75931 1.75931 Alpha virt. eigenvalues -- 1.75932 1.76366 1.76367 1.76367 2.00272 Alpha virt. eigenvalues -- 2.00272 2.00272 2.04875 2.04875 2.04875 Alpha virt. eigenvalues -- 2.11688 2.11689 2.28598 2.28598 2.40997 Alpha virt. eigenvalues -- 2.40997 2.40997 2.41416 2.41416 2.41417 Alpha virt. eigenvalues -- 2.48101 2.48552 2.48553 2.48553 2.64941 Alpha virt. eigenvalues -- 2.64941 2.65871 2.65871 2.65871 2.71908 Alpha virt. eigenvalues -- 2.85781 2.85782 2.85782 2.87609 2.87609 Alpha virt. eigenvalues -- 2.87610 3.08089 3.08089 3.08089 3.37759 Alpha virt. eigenvalues -- 3.46691 3.46691 3.46691 3.68729 3.68729 Alpha virt. eigenvalues -- 4.25387 4.25388 4.25388 4.39534 4.43936 Alpha virt. eigenvalues -- 4.43937 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 1.046993 -0.000372 -0.000182 -0.000372 -0.007350 -0.000178 2 H -0.000372 1.046991 -0.000372 -0.000182 -0.007348 -0.007347 3 H -0.000182 -0.000372 1.046992 -0.000372 -0.007346 0.236931 4 H -0.000372 -0.000182 -0.000372 1.046991 -0.007350 -0.007349 5 B -0.007350 -0.007348 -0.007346 -0.007350 3.665119 0.310670 6 B -0.000178 -0.007347 0.236931 -0.007349 0.310670 3.665110 7 B -0.007350 -0.000178 -0.007346 0.236932 0.310675 0.310675 8 B -0.007347 0.236932 -0.007349 -0.000178 0.310674 0.310674 9 B 0.236931 -0.007349 -0.000178 -0.007346 0.310674 -0.034517 10 B -0.007346 -0.007349 -0.007352 -0.007347 -0.034516 0.310676 11 H -0.000372 -0.000373 -0.000372 -0.000372 -0.000178 -0.007345 12 H -0.000372 -0.000372 -0.000373 -0.000372 0.236937 -0.007351 7 8 9 10 11 12 1 H -0.007350 -0.007347 0.236931 -0.007346 -0.000372 -0.000372 2 H -0.000178 0.236932 -0.007349 -0.007349 -0.000373 -0.000372 3 H -0.007346 -0.007349 -0.000178 -0.007352 -0.000372 -0.000373 4 H 0.236932 -0.000178 -0.007346 -0.007347 -0.000372 -0.000372 5 B 0.310675 0.310674 0.310674 -0.034516 -0.000178 0.236937 6 B 0.310675 0.310674 -0.034517 0.310676 -0.007345 -0.007351 7 B 3.665110 -0.034515 0.310674 0.310671 -0.007350 -0.007346 8 B -0.034515 3.665108 0.310674 0.310673 -0.007348 -0.007348 9 B 0.310674 0.310674 3.665109 0.310674 -0.007349 -0.007348 10 B 0.310671 0.310673 0.310674 3.665119 0.236937 -0.000178 11 H -0.007350 -0.007348 -0.007349 0.236937 1.046981 -0.000182 12 H -0.007346 -0.007348 -0.007348 -0.000178 -0.000182 1.046981 Mulliken charges: 1 1 H -0.252680 2 H -0.252681 3 H -0.252680 4 H -0.252680 5 B -0.080662 6 B -0.080649 7 B -0.080652 8 B -0.080651 9 B -0.080649 10 B -0.080662 11 H -0.252677 12 H -0.252677 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 5 B -0.333338 6 B -0.333329 7 B -0.333333 8 B -0.333331 9 B -0.333330 10 B -0.333339 APT charges: 1 1 H -0.265044 2 H -0.265041 3 H -0.265043 4 H -0.265041 5 B -0.068301 6 B -0.068293 7 B -0.068287 8 B -0.068288 9 B -0.068293 10 B -0.068301 11 H -0.265034 12 H -0.265034 Sum of APT charges = -2.00000 APT charges with hydrogens summed into heavy atoms: 1 5 B -0.333335 6 B -0.333337 7 B -0.333328 8 B -0.333329 9 B -0.333336 10 B -0.333335 Electronic spatial extent (au): = 836.3782 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5443 Y= -10.5897 Z= -11.8271 Tot= 16.8155 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.9781 YY= -70.4518 ZZ= -73.3390 XY= -6.1119 XZ= -6.8260 YZ= -13.0377 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6116 YY= -1.8622 ZZ= -4.7494 XY= -6.1119 XZ= -6.8260 YZ= -13.0377 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -103.6184 YYY= -207.2526 ZZZ= -235.0231 XYY= -40.6614 XXY= -68.3221 XXZ= -76.3052 XZZ= -42.3278 YZZ= -80.8461 YYZ= -86.7379 XYZ= -7.5248 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.8199 YYYY= -745.8603 ZZZZ= -890.9965 XXXY= -113.4580 XXXZ= -129.9522 YYYX= -118.4771 YYYZ= -261.0207 ZZZX= -131.2179 ZZZY= -246.6573 XXYY= -218.3563 XXZZ= -205.7358 YYZZ= -272.5954 XXYZ= -90.6807 YYXZ= -52.1061 ZZXY= -48.5660 N-N= 1.503746482800D+02 E-N=-6.660128128545D+02 KE= 1.512256903739D+02 Exact polarizability: 79.276 0.000 79.277 -0.001 0.000 79.278 Approx polarizability: 131.203 0.000 131.203 0.000 0.000 131.205 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 --- -10.7214 -5.0688 -0.0003 0.0004 0.0007 12.1247 Low frequencies --- 440.9480 441.1041 441.4135 Diagonal vibrational polarizability: 4.2213082 4.2213654 4.2210727 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 -- 440.9480 441.1041 441.4135 Red. masses -- 5.0471 5.0446 5.0410 Frc consts -- 0.5782 0.5783 0.5787 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 0.18 0.22 0.14 -0.20 0.20 -0.02 0.09 -0.23 2 1 0.09 0.11 -0.17 0.17 0.20 -0.18 0.19 0.16 0.29 3 1 -0.24 0.18 0.22 0.14 -0.20 0.20 -0.02 0.09 -0.23 4 1 0.09 0.11 -0.17 0.17 0.20 -0.18 0.19 0.16 0.29 5 5 0.12 -0.24 -0.04 -0.26 0.00 -0.02 -0.14 -0.20 -0.05 6 5 -0.20 0.15 0.18 0.11 -0.16 0.17 -0.02 0.07 -0.19 7 5 0.07 0.09 -0.14 0.14 0.16 -0.15 0.16 0.13 0.24 8 5 0.07 0.09 -0.14 0.14 0.16 -0.15 0.16 0.13 0.24 9 5 -0.20 0.15 0.18 0.11 -0.16 0.17 -0.02 0.07 -0.19 10 5 0.12 -0.24 -0.04 -0.26 0.00 -0.02 -0.14 -0.20 -0.05 11 1 0.15 -0.29 -0.05 -0.31 0.00 -0.02 -0.17 -0.24 -0.06 12 1 0.15 -0.29 -0.05 -0.31 0.00 -0.02 -0.17 -0.24 -0.06 4 5 6 A A A Frequencies -- 647.4408 647.4725 647.5129 Red. masses -- 1.0091 1.0091 1.0091 Frc consts -- 0.2492 0.2493 0.2493 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 0.32 0.05 -0.13 0.10 0.13 0.00 0.13 -0.47 2 1 0.31 0.28 0.27 0.16 0.21 -0.41 0.04 0.05 -0.09 3 1 0.33 -0.32 -0.05 0.13 -0.10 -0.13 0.00 -0.13 0.47 4 1 -0.31 -0.28 -0.27 -0.16 -0.21 0.41 -0.04 -0.05 0.09 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.12 0.13 0.02 0.40 -0.24 -0.02 -0.27 -0.41 -0.10 12 1 0.12 -0.13 -0.02 -0.40 0.24 0.02 0.27 0.41 0.10 7 8 9 A A A Frequencies -- 700.9977 701.0676 701.2094 Red. masses -- 1.3920 1.3918 1.3913 Frc consts -- 0.4030 0.4030 0.4030 IR Inten -- 0.1510 0.1521 0.1533 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.18 0.37 0.29 -0.24 0.17 0.01 0.21 -0.25 2 1 -0.08 -0.24 0.29 -0.27 -0.14 0.15 -0.22 -0.22 -0.35 3 1 -0.20 0.18 0.37 0.29 -0.24 0.17 0.01 0.21 -0.25 4 1 -0.08 -0.24 0.29 -0.27 -0.14 0.15 -0.22 -0.22 -0.35 5 5 -0.01 0.02 -0.09 0.01 -0.02 -0.06 -0.03 -0.03 0.07 6 5 0.02 0.04 0.03 0.06 0.03 0.02 0.07 0.08 0.00 7 5 0.05 -0.07 0.01 -0.08 0.06 0.02 0.01 -0.03 -0.02 8 5 0.05 -0.07 0.01 -0.08 0.06 0.02 0.01 -0.03 -0.02 9 5 0.02 0.04 0.03 0.06 0.03 0.02 0.07 0.08 0.00 10 5 -0.01 0.02 -0.09 0.01 -0.02 -0.06 -0.03 -0.03 0.07 11 1 -0.32 0.12 -0.10 0.07 -0.42 -0.13 -0.35 -0.19 0.02 12 1 -0.32 0.12 -0.10 0.07 -0.42 -0.13 -0.35 -0.19 0.02 10 11 12 A A A Frequencies -- 747.8580 747.9410 748.1276 Red. masses -- 10.8567 10.8571 10.8589 Frc consts -- 3.5776 3.5785 3.5809 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.01 -0.05 -0.02 0.03 -0.03 0.03 -0.03 0.01 2 1 -0.02 -0.03 0.01 0.02 0.03 -0.03 -0.03 -0.02 -0.05 3 1 -0.03 0.01 0.05 0.02 -0.03 0.03 -0.03 0.03 -0.01 4 1 0.02 0.03 -0.01 -0.02 -0.03 0.03 0.03 0.02 0.05 5 5 0.38 0.17 0.06 -0.03 0.42 0.08 -0.31 0.18 0.01 6 5 -0.21 0.10 0.41 0.16 -0.23 0.25 -0.24 0.26 -0.06 7 5 0.19 0.21 -0.10 -0.20 -0.24 0.27 0.21 0.17 0.41 8 5 -0.19 -0.21 0.10 0.20 0.24 -0.27 -0.21 -0.17 -0.41 9 5 0.21 -0.10 -0.41 -0.16 0.23 -0.25 0.24 -0.26 0.06 10 5 -0.38 -0.17 -0.06 0.03 -0.42 -0.08 0.31 -0.18 -0.01 11 1 -0.05 -0.02 -0.01 0.00 -0.05 -0.01 0.04 -0.02 0.00 12 1 0.05 0.02 0.01 0.00 0.05 0.01 -0.04 0.02 0.00 13 14 15 A A A Frequencies -- 819.5097 819.5850 819.5909 Red. masses -- 1.3303 1.3303 1.3303 Frc consts -- 0.5264 0.5265 0.5265 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.32 0.28 0.18 0.03 -0.15 0.43 -0.13 0.16 -0.10 2 1 -0.32 -0.33 0.07 0.08 0.10 -0.15 -0.11 -0.05 -0.46 3 1 0.32 -0.28 -0.18 -0.03 0.15 -0.43 0.13 -0.16 0.10 4 1 0.32 0.33 -0.07 -0.08 -0.10 0.15 0.11 0.05 0.46 5 5 0.00 -0.04 -0.01 -0.08 -0.04 -0.01 -0.04 0.07 0.01 6 5 -0.06 0.05 0.03 0.01 -0.03 0.08 -0.02 0.03 -0.02 7 5 -0.06 -0.06 0.01 0.01 0.02 -0.03 -0.02 -0.01 -0.08 8 5 0.06 0.06 -0.01 -0.01 -0.02 0.03 0.02 0.01 0.08 9 5 0.06 -0.05 -0.03 -0.01 0.03 -0.08 0.02 -0.03 0.02 10 5 0.00 0.04 0.01 0.08 0.04 0.01 0.04 -0.07 -0.01 11 1 0.01 -0.21 -0.04 -0.44 -0.19 -0.07 -0.22 0.39 0.06 12 1 -0.01 0.21 0.04 0.44 0.19 0.07 0.22 -0.39 -0.06 16 17 18 A A A Frequencies -- 831.8180 832.0057 836.1651 Red. masses -- 6.0913 6.0911 1.1302 Frc consts -- 2.4832 2.4843 0.4656 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.09 -0.02 -0.27 -0.26 -0.07 -0.14 0.13 0.06 2 1 -0.28 0.28 0.04 -0.06 0.06 0.01 0.32 0.32 0.05 3 1 0.09 0.09 0.02 0.27 0.26 0.07 -0.14 0.13 0.06 4 1 0.28 -0.28 -0.04 0.06 -0.06 -0.01 0.32 0.32 0.05 5 5 -0.02 -0.05 0.27 0.02 0.06 -0.30 0.02 0.05 0.01 6 5 0.09 0.09 0.03 0.27 0.27 0.07 0.02 -0.01 -0.01 7 5 0.29 -0.28 -0.04 0.06 -0.06 -0.01 -0.04 -0.04 -0.01 8 5 -0.29 0.28 0.04 -0.06 0.06 0.01 -0.04 -0.04 -0.01 9 5 -0.09 -0.09 -0.03 -0.27 -0.27 -0.07 0.02 -0.01 -0.01 10 5 0.02 0.05 -0.27 -0.02 -0.06 0.30 0.02 0.05 0.01 11 1 0.02 0.05 -0.26 -0.02 -0.06 0.30 -0.18 -0.45 -0.10 12 1 -0.02 -0.05 0.26 0.02 0.06 -0.30 -0.18 -0.45 -0.10 19 20 21 A A A Frequencies -- 836.1874 836.1949 979.4739 Red. masses -- 1.1302 1.1301 5.3794 Frc consts -- 0.4656 0.4656 3.0407 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 -0.30 0.33 0.25 -0.16 -0.36 -0.22 -0.21 -0.06 2 1 0.10 0.15 -0.33 0.10 0.05 0.36 0.22 -0.21 -0.03 3 1 0.20 -0.30 0.33 0.25 -0.16 -0.36 0.22 0.21 0.06 4 1 0.10 0.15 -0.33 0.10 0.05 0.36 -0.22 0.21 0.03 5 5 0.03 -0.02 0.00 0.04 -0.01 0.00 -0.02 -0.05 0.26 6 5 -0.02 0.03 -0.04 -0.03 0.02 0.04 0.19 0.19 0.05 7 5 -0.01 -0.02 0.04 -0.01 -0.01 -0.04 -0.19 0.19 0.02 8 5 -0.01 -0.02 0.04 -0.01 -0.01 -0.04 0.19 -0.19 -0.02 9 5 -0.02 0.03 -0.04 -0.03 0.02 0.04 -0.19 -0.19 -0.05 10 5 0.03 -0.02 0.00 0.04 -0.01 0.00 0.02 0.05 -0.26 11 1 -0.30 0.15 0.01 -0.35 0.11 0.00 0.02 0.06 -0.30 12 1 -0.30 0.15 0.01 -0.35 0.11 0.00 -0.02 -0.06 0.30 22 23 24 A A A Frequencies -- 1069.0442 1069.1474 1069.3331 Red. masses -- 2.6644 2.6653 2.6671 Frc consts -- 1.7941 1.7950 1.7969 IR Inten -- 22.7986 22.8079 22.8143 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 0.08 0.30 0.13 -0.34 0.14 0.17 0.02 0.27 2 1 -0.23 -0.05 0.27 -0.04 -0.30 0.13 0.25 0.15 0.30 3 1 -0.27 0.08 0.30 0.13 -0.34 0.14 0.17 0.02 0.27 4 1 -0.23 -0.05 0.27 -0.04 -0.30 0.13 0.25 0.15 0.30 5 5 0.09 -0.06 0.13 -0.03 0.11 0.11 -0.11 -0.08 0.09 6 5 0.03 -0.09 -0.12 -0.14 0.02 -0.07 0.10 0.14 -0.05 7 5 -0.05 0.14 -0.08 0.16 -0.04 -0.06 -0.05 -0.09 -0.11 8 5 -0.05 0.14 -0.08 0.16 -0.04 -0.06 -0.05 -0.09 -0.11 9 5 0.03 -0.09 -0.12 -0.14 0.02 -0.07 0.10 0.14 -0.05 10 5 0.09 -0.06 0.13 -0.03 0.11 0.11 -0.11 -0.08 0.09 11 1 -0.31 0.06 0.15 0.07 -0.39 0.03 0.29 0.15 0.19 12 1 -0.31 0.06 0.15 0.07 -0.39 0.03 0.29 0.15 0.19 25 26 27 A A A Frequencies -- 2399.2540 2399.3049 2410.4529 Red. masses -- 1.0883 1.0883 1.1038 Frc consts -- 3.6909 3.6911 3.7785 IR Inten -- 0.0000 0.0000 793.7340 Atom AN X Y Z X Y Z X Y Z 1 1 0.40 0.39 0.11 0.01 0.01 0.00 0.49 0.48 0.13 2 1 0.21 -0.21 -0.03 -0.35 0.34 0.04 0.00 -0.01 0.00 3 1 -0.40 -0.39 -0.11 -0.01 -0.01 0.00 0.49 0.48 0.13 4 1 -0.21 0.21 0.03 0.35 -0.34 -0.04 0.00 -0.01 0.00 5 5 0.00 0.00 -0.02 0.00 0.01 -0.04 0.00 0.00 0.00 6 5 0.04 0.04 0.01 0.00 0.00 0.00 -0.05 -0.05 -0.01 7 5 0.02 -0.02 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 8 5 -0.02 0.02 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 9 5 -0.04 -0.04 -0.01 0.00 0.00 0.00 -0.05 -0.05 -0.01 10 5 0.00 0.00 0.02 0.00 -0.01 0.04 0.00 0.00 0.00 11 1 0.02 0.05 -0.27 0.04 0.10 -0.50 0.00 0.00 -0.03 12 1 -0.02 -0.05 0.27 -0.04 -0.10 0.50 0.00 0.00 -0.03 28 29 30 A A A Frequencies -- 2410.5254 2410.5314 2466.2198 Red. masses -- 1.1037 1.1037 1.1146 Frc consts -- 3.7787 3.7787 3.9943 IR Inten -- 793.6899 793.6886 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.01 0.00 -0.02 -0.02 0.00 -0.28 -0.28 -0.08 2 1 0.42 -0.41 -0.05 -0.27 0.27 0.04 0.29 -0.28 -0.04 3 1 -0.02 -0.01 0.00 -0.02 -0.02 0.00 0.28 0.28 0.08 4 1 0.42 -0.41 -0.05 -0.27 0.27 0.04 -0.29 0.28 0.04 5 5 0.00 -0.01 0.04 -0.01 -0.01 0.06 0.00 0.01 -0.04 6 5 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.01 7 5 -0.04 0.04 0.00 0.03 -0.03 -0.01 0.03 -0.03 0.00 8 5 -0.04 0.04 0.00 0.03 -0.03 -0.01 -0.03 0.03 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 10 5 0.00 -0.01 0.04 -0.01 -0.01 0.06 0.00 -0.01 0.04 11 1 0.03 0.08 -0.38 0.05 0.11 -0.57 0.03 0.08 -0.40 12 1 0.03 0.08 -0.38 0.05 0.11 -0.57 -0.03 -0.08 0.40 ------------------- - 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 5 and mass 11.00931 Atom 6 has atomic number 5 and mass 11.00931 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 5 and mass 11.00931 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 72.10278 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 322.86617 322.86887 322.86970 X -0.08382 -0.46365 0.88204 Y -0.12091 0.88335 0.45285 Z 0.98912 0.06869 0.13010 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26827 0.26826 0.26826 Rotational constants (GHZ): 5.58975 5.58970 5.58969 Zero-point vibrational energy 196949.8 (Joules/Mol) 47.07213 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 634.42 634.65 635.09 931.52 931.57 (Kelvin) 931.63 1008.58 1008.68 1008.88 1076.00 1076.12 1076.39 1179.09 1179.20 1179.21 1196.80 1197.07 1203.05 1203.09 1203.10 1409.24 1538.11 1538.26 1538.53 3451.99 3452.06 3468.10 3468.20 3468.21 3548.34 Zero-point correction= 0.075014 (Hartree/Particle) Thermal correction to Energy= 0.080378 Thermal correction to Enthalpy= 0.081322 Thermal correction to Gibbs Free Energy= 0.047667 Sum of electronic and zero-point Energies= -152.582641 Sum of electronic and thermal Energies= -152.577277 Sum of electronic and thermal Enthalpies= -152.576333 Sum of electronic and thermal Free Energies= -152.609988 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 50.438 23.776 70.833 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.743 Rotational 0.889 2.981 25.024 Vibrational 48.660 17.814 7.066 Vibration 1 0.801 1.381 0.824 Vibration 2 0.801 1.381 0.823 Vibration 3 0.801 1.380 0.822 Q Log10(Q) Ln(Q) Total Bot 0.118766D-21 -21.925306 -50.484883 Total V=0 0.379111D+13 12.578766 28.963680 Vib (Bot) 0.751495D-34 -34.124074 -78.573584 Vib (Bot) 1 0.391748D+00 -0.406993 -0.937136 Vib (Bot) 2 0.391561D+00 -0.407201 -0.937614 Vib (Bot) 3 0.391190D+00 -0.407612 -0.938562 Vib (V=0) 0.239883D+01 0.379999 0.874979 Vib (V=0) 1 0.113519D+01 0.055069 0.126800 Vib (V=0) 2 0.113507D+01 0.055024 0.126699 Vib (V=0) 3 0.113485D+01 0.054937 0.126497 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240649D+08 7.381383 16.996263 Rotational 0.656726D+05 4.817384 11.092438 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003763 0.000004306 0.000001408 2 1 -0.000003669 0.000003970 0.000001094 3 1 -0.000003731 -0.000003761 -0.000002508 4 1 0.000003820 -0.000003992 -0.000000162 5 5 -0.000000323 0.000000050 0.000003127 6 5 0.000002278 0.000002364 0.000002947 7 5 -0.000002415 0.000002558 -0.000000269 8 5 0.000001945 -0.000002728 -0.000002554 9 5 -0.000002332 -0.000003500 0.000000476 10 5 0.000000838 0.000001015 -0.000003666 11 1 -0.000001401 -0.000001210 0.000005382 12 1 0.000001227 0.000000928 -0.000005274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005382 RMS 0.000002815 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 --- 0.01599 0.01599 0.01600 0.01947 0.01947 Eigenvalues --- 0.01948 0.02769 0.02770 0.02770 0.08071 Eigenvalues --- 0.08074 0.08078 0.11095 0.11102 0.11114 Eigenvalues --- 0.11542 0.11545 0.13160 0.18693 0.18695 Eigenvalues --- 0.18699 0.23294 0.23299 0.23311 0.54836 Eigenvalues --- 0.54846 0.61087 0.61098 0.61117 0.70456 Angle between quadratic step and forces= 49.57 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000000 0.000000 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.15605 0.00000 0.00000 0.00001 0.00001 -2.15605 Y1 -1.08665 0.00000 0.00000 0.00004 0.00004 -1.08662 Z1 1.44281 0.00000 0.00000 0.00001 0.00001 1.44282 X2 4.36393 0.00000 0.00000 -0.00001 -0.00001 4.36392 Y2 -1.15529 0.00000 0.00000 0.00003 0.00003 -1.15526 Z2 1.91668 0.00000 0.00000 0.00004 0.00004 1.91671 X3 4.33737 0.00000 0.00000 -0.00001 -0.00001 4.33736 Y3 5.25296 0.00000 0.00000 -0.00003 -0.00003 5.25293 Z3 3.21034 0.00000 0.00000 -0.00003 -0.00003 3.21031 X4 -2.18262 0.00000 0.00000 0.00001 0.00001 -2.18261 Y4 5.32161 0.00000 0.00000 -0.00003 -0.00003 5.32158 Z4 2.73643 0.00000 0.00000 -0.00002 -0.00002 2.73641 X5 0.92113 0.00000 0.00000 0.00000 0.00000 0.92112 Y5 1.62494 0.00000 0.00000 0.00000 0.00000 1.62494 Z5 4.59302 0.00000 0.00000 0.00000 0.00000 4.59302 X6 2.71902 0.00000 0.00000 0.00000 0.00000 2.71902 Y6 3.67293 0.00000 0.00000 -0.00001 -0.00001 3.67293 Z6 2.76976 0.00000 0.00000 0.00002 0.00002 2.76978 X7 -0.55101 0.00000 0.00000 0.00000 0.00000 -0.55101 Y7 3.70737 0.00000 0.00000 0.00000 0.00000 3.70737 Z7 2.53216 0.00000 0.00000 -0.00001 -0.00001 2.53214 X8 2.73233 0.00000 0.00000 -0.00001 -0.00001 2.73233 Y8 0.45894 0.00000 0.00000 0.00000 0.00000 0.45895 Z8 2.12100 0.00000 0.00000 -0.00001 -0.00001 2.12098 X9 -0.53771 0.00000 0.00000 0.00001 0.00001 -0.53770 Y9 0.49339 0.00000 0.00000 0.00000 0.00000 0.49339 Z9 1.88334 0.00000 0.00000 0.00001 0.00001 1.88335 X10 1.26018 0.00000 0.00000 0.00001 0.00001 1.26019 Y10 2.54137 0.00000 0.00000 0.00000 0.00000 2.54138 Z10 0.06011 0.00000 0.00000 0.00001 0.00001 0.06011 X11 1.42871 0.00000 0.00000 -0.00002 -0.00002 1.42869 Y11 2.99677 0.00000 0.00000 0.00001 0.00001 2.99678 Z11 -2.19241 0.00001 0.00000 0.00003 0.00003 -2.19237 X12 0.75261 0.00000 0.00000 0.00002 0.00002 0.75263 Y12 1.16955 0.00000 0.00000 -0.00001 -0.00001 1.16953 Z12 6.84553 -0.00001 0.00000 -0.00003 -0.00003 6.84550 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-5.623091D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RB3LYP|6-31G(d,p)|B6H6(2-)|AM1410| 18-Nov-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ul trafine scf=conver=9||B6H6 frequency||-2,1|H,-1.140934,-0.575033,0.763 504|H,2.309293,-0.611353,1.014261|H,2.295238,2.779746,1.698837|H,-1.15 4992,2.816073,1.448058|B,0.48744,0.859879,2.430521|B,1.438846,1.943633 ,1.465692|B,-0.291583,1.961857,1.339959|B,1.445887,0.242863,1.122383|B ,-0.284544,0.26109,0.996623|B,0.66686,1.344836,0.031807|H,0.75604,1.58 5824,-1.160171|H,0.398264,0.618897,3.6225||Version=EM64W-G09RevD.01|HF =-152.6576548|RMSD=2.278e-010|RMSF=2.815e-006|ZeroPoint=0.0750142|Ther mal=0.0803779|Dipole=0.0000004,0.0000003,0.0000002|DipoleDeriv=-0.3591 667,-0.2834192,-0.0790225,-0.2834175,-0.3455878,-0.0771527,-0.0790371, -0.0771537,-0.0903761,-0.3639409,0.291921,0.0369474,0.2919163,-0.35768 56,-0.0365494,0.0369343,-0.0365476,-0.0734965,-0.3591669,-0.2834195,-0 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WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 3 minutes 21.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 12:12:12 2013.