Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1872. 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 09-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\el1612\Desktop\Year 3 Labs\INORG COMP\Benzene\Freq\ELC _BENZENE_FREQ.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------ freq benzene ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.22586 0.66861 0. C -0.03387 1.39593 0. C 1.19196 0.72732 0.00001 C 1.22584 -0.66863 0. C 0.03389 -1.39593 -0.00001 C -1.19198 -0.72729 0. H -2.17955 1.18882 0. H -0.06027 2.48195 0. H 2.11933 1.29313 0.00001 H 2.17957 -1.18878 0. H 0.06023 -2.48196 -0.00001 H -2.1193 -1.29317 0. 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 -1.225857 0.668610 0.000000 2 6 0 -0.033868 1.395927 -0.000002 3 6 0 1.191963 0.727316 0.000007 4 6 0 1.225844 -0.668633 0.000000 5 6 0 0.033893 -1.395926 -0.000006 6 6 0 -1.191976 -0.727294 0.000001 7 1 0 -2.179552 1.188819 0.000002 8 1 0 -0.060270 2.481954 -0.000001 9 1 0 2.119326 1.293133 0.000011 10 1 0 2.179572 -1.188781 0.000000 11 1 0 0.060228 -2.481955 -0.000007 12 1 0 -2.119304 -1.293169 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396362 0.000000 3 C 2.418532 1.396317 0.000000 4 C 2.792679 2.418528 1.396359 0.000000 5 C 2.418528 2.792675 2.418529 1.396318 0.000000 6 C 1.396316 2.418529 2.792679 2.418532 1.396361 7 H 1.086348 2.155656 3.402954 3.879027 3.402976 8 H 2.155645 1.086348 2.155654 3.402982 3.879023 9 H 3.402980 2.155646 1.086348 2.155652 3.402950 10 H 3.879027 3.402945 2.155644 1.086348 2.155655 11 H 3.402951 3.879023 3.402976 2.155644 1.086349 12 H 2.155650 3.402981 3.879027 3.402949 2.155647 6 7 8 9 10 6 C 0.000000 7 H 2.155643 0.000000 8 H 3.402945 2.482650 0.000000 9 H 3.879027 4.300143 2.482727 0.000000 10 H 3.402985 4.965375 4.300139 2.482646 0.000000 11 H 2.155656 4.300139 4.965372 4.300137 2.482724 12 H 1.086348 2.482719 4.300136 4.965374 4.300143 11 12 11 H 0.000000 12 H 2.482655 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C6H6 Framework group C1[X(C6H6)] 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 -1.225909 0.668514 0.000000 2 6 0 -0.033978 1.395924 -0.000002 3 6 0 1.191906 0.727410 0.000007 4 6 0 1.225897 -0.668536 0.000000 5 6 0 0.034003 -1.395923 -0.000006 6 6 0 -1.191919 -0.727388 0.000001 7 1 0 -2.179645 1.188647 0.000002 8 1 0 -0.060466 2.481949 -0.000001 9 1 0 2.119224 1.293300 0.000011 10 1 0 2.179666 -1.188610 0.000000 11 1 0 0.060424 -2.481951 -0.000007 12 1 0 -2.119202 -1.293336 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6894647 5.6894435 2.8447271 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2396965837 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.19D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.61D-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. Keep R1 ints in memory in canonical form, NReq=27367172. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.258203265 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0101 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 **** Warning!!: The largest alpha MO coefficient is 0.10766962D+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=27305461. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 8.69D+01 5.22D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.35D+01 1.03D+00. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-01 9.83D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.15D-04 2.32D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 5.52D-08 5.34D-05. 24 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 2.09D-11 9.43D-07. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 7.13D-15 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 207 with 39 vectors. Isotropic polarizability for W= 0.000000 55.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18800 -10.18774 -10.18774 -10.18718 -10.18718 Alpha occ. eigenvalues -- -10.18692 -0.84671 -0.74000 -0.74000 -0.59736 Alpha occ. eigenvalues -- -0.59736 -0.51787 -0.45817 -0.43851 -0.41653 Alpha occ. eigenvalues -- -0.41653 -0.35994 -0.33960 -0.33960 -0.24690 Alpha occ. eigenvalues -- -0.24690 Alpha virt. eigenvalues -- 0.00264 0.00264 0.09108 0.14509 0.14509 Alpha virt. eigenvalues -- 0.16182 0.18179 0.18179 0.19063 0.30065 Alpha virt. eigenvalues -- 0.30065 0.31814 0.31814 0.46729 0.52701 Alpha virt. eigenvalues -- 0.54814 0.55037 0.56101 0.59186 0.60116 Alpha virt. eigenvalues -- 0.60116 0.60154 0.60154 0.62462 0.62463 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74247 0.81973 0.81973 Alpha virt. eigenvalues -- 0.82614 0.84417 0.84417 0.92450 0.93694 Alpha virt. eigenvalues -- 0.93694 0.95831 1.07890 1.07890 1.12952 Alpha virt. eigenvalues -- 1.12952 1.20165 1.26173 1.30043 1.40666 Alpha virt. eigenvalues -- 1.40666 1.42834 1.42834 1.43144 1.43144 Alpha virt. eigenvalues -- 1.74990 1.75775 1.81458 1.88184 1.92334 Alpha virt. eigenvalues -- 1.92335 1.96897 1.96897 1.97796 1.97796 Alpha virt. eigenvalues -- 2.02378 2.07399 2.07399 2.29635 2.29635 Alpha virt. eigenvalues -- 2.35628 2.35628 2.36675 2.41072 2.41472 Alpha virt. eigenvalues -- 2.41473 2.44332 2.44332 2.49442 2.49442 Alpha virt. eigenvalues -- 2.52555 2.59352 2.60000 2.60000 2.65760 Alpha virt. eigenvalues -- 2.77145 2.81101 2.81101 3.04871 3.04871 Alpha virt. eigenvalues -- 3.19222 3.23462 3.24751 3.24751 3.39403 Alpha virt. eigenvalues -- 3.50853 3.50853 3.95208 4.13034 4.16187 Alpha virt. eigenvalues -- 4.16187 4.43895 4.43895 4.83051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803312 0.549447 -0.035811 -0.040485 -0.035811 0.549482 2 C 0.549447 4.803311 0.549481 -0.035811 -0.040486 -0.035811 3 C -0.035811 0.549481 4.803309 0.549446 -0.035811 -0.040485 4 C -0.040485 -0.035811 0.549446 4.803313 0.549482 -0.035811 5 C -0.035811 -0.040486 -0.035811 0.549482 4.803312 0.549446 6 C 0.549482 -0.035811 -0.040485 -0.035811 0.549446 4.803308 7 H 0.368528 -0.042223 0.004823 0.000599 0.004823 -0.042223 8 H -0.042224 0.368527 -0.042223 0.004823 0.000599 0.004823 9 H 0.004823 -0.042224 0.368527 -0.042224 0.004823 0.000599 10 H 0.000599 0.004823 -0.042224 0.368528 -0.042223 0.004823 11 H 0.004823 0.000599 0.004823 -0.042223 0.368527 -0.042224 12 H -0.042224 0.004823 0.000599 0.004823 -0.042224 0.368527 7 8 9 10 11 12 1 C 0.368528 -0.042224 0.004823 0.000599 0.004823 -0.042224 2 C -0.042223 0.368527 -0.042224 0.004823 0.000599 0.004823 3 C 0.004823 -0.042223 0.368527 -0.042224 0.004823 0.000599 4 C 0.000599 0.004823 -0.042224 0.368528 -0.042223 0.004823 5 C 0.004823 0.000599 0.004823 -0.042223 0.368527 -0.042224 6 C -0.042223 0.004823 0.000599 0.004823 -0.042224 0.368527 7 H 0.634471 -0.006446 -0.000189 0.000015 -0.000189 -0.006446 8 H -0.006446 0.634473 -0.006445 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006445 0.634473 -0.006446 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006446 0.634471 -0.006446 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006446 0.634473 -0.006446 12 H -0.006446 -0.000189 0.000015 -0.000189 -0.006446 0.634473 Mulliken charges: 1 1 C -0.084458 2 C -0.084457 3 C -0.084454 4 C -0.084458 5 C -0.084457 6 C -0.084453 7 H 0.084457 8 H 0.084456 9 H 0.084456 10 H 0.084457 11 H 0.084456 12 H 0.084456 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000001 2 C -0.000001 3 C 0.000002 4 C -0.000002 5 C -0.000001 6 C 0.000003 APT charges: 1 1 C -0.015208 2 C -0.015219 3 C -0.015250 4 C -0.015209 5 C -0.015219 6 C -0.015249 7 H 0.015225 8 H 0.015223 9 H 0.015228 10 H 0.015226 11 H 0.015223 12 H 0.015228 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000017 2 C 0.000004 3 C -0.000021 4 C 0.000017 5 C 0.000004 6 C -0.000021 Electronic spatial extent (au): = 458.1730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4728 YY= -31.4728 ZZ= -38.5350 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3541 YY= 2.3540 ZZ= -4.7081 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= -0.0001 ZZZ= 0.0000 XYY= -0.0007 XXY= 0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.7416 YYYY= -270.7413 ZZZZ= -39.9047 XXXY= -0.0001 XXXZ= -0.0001 YYYX= -0.0001 YYYZ= -0.0002 ZZZX= -0.0001 ZZZY= -0.0002 XXYY= -90.2472 XXZZ= -60.4292 YYZZ= -60.4291 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032396965837D+02 E-N=-9.438472887795D+02 KE= 2.299421307868D+02 Exact polarizability: 71.792 0.000 71.793 0.000 0.000 21.426 Approx polarizability: 119.456 0.000 119.456 0.000 0.000 32.013 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 --- -5.2450 -4.9771 0.0003 0.0009 0.0011 2.9328 Low frequencies --- 414.5384 414.5484 621.0630 Diagonal vibrational polarizability: 0.2795248 0.2795631 4.1384193 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 -- 414.5384 414.5484 621.0630 Red. masses -- 2.9450 2.9446 6.0752 Frc consts -- 0.2982 0.2981 1.3807 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 0.00 0.00 0.18 0.18 0.06 0.00 2 6 0.00 0.00 0.08 0.00 0.00 -0.23 -0.03 0.36 0.00 3 6 0.00 0.00 -0.24 0.00 0.00 0.05 -0.26 -0.01 0.00 4 6 0.00 0.00 0.16 0.00 0.00 0.18 -0.18 -0.06 0.00 5 6 0.00 0.00 0.08 0.00 0.00 -0.23 0.03 -0.36 0.00 6 6 0.00 0.00 -0.24 0.00 0.00 0.05 0.26 0.01 0.00 7 1 0.00 0.00 0.35 0.00 0.00 0.39 0.01 -0.25 0.00 8 1 0.00 0.00 0.17 0.00 0.00 -0.50 0.03 0.36 0.00 9 1 0.00 0.00 -0.51 0.00 0.00 0.10 -0.10 -0.27 0.00 10 1 0.00 0.00 0.35 0.00 0.00 0.39 -0.01 0.25 0.00 11 1 0.00 0.00 0.17 0.00 0.00 -0.50 -0.03 -0.36 0.00 12 1 0.00 0.00 -0.51 0.00 0.00 0.10 0.10 0.27 0.00 4 5 6 A A A Frequencies -- 621.0762 694.8159 718.3784 Red. masses -- 6.0751 1.0848 3.8769 Frc consts -- 1.3807 0.3086 1.1788 IR Inten -- 0.0000 74.2405 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.21 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 0.15 0.06 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 0.19 0.23 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 -0.27 0.21 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 -0.15 -0.06 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 -0.19 -0.23 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 0.33 -0.09 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 -0.22 0.05 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 0.31 0.03 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 -0.33 0.09 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 0.22 -0.05 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 -0.31 -0.03 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 A A A Frequencies -- 865.3083 865.4157 974.6129 Red. masses -- 1.2476 1.2476 1.3588 Frc consts -- 0.5504 0.5505 0.7604 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 0.06 2 6 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 -0.10 3 6 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 0.04 4 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.06 5 6 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 -0.10 6 6 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 0.00 0.04 7 1 0.00 0.00 0.34 0.00 0.00 0.46 0.00 0.00 -0.32 8 1 0.00 0.00 0.57 0.00 0.00 -0.07 0.00 0.00 0.57 9 1 0.00 0.00 0.22 0.00 0.00 -0.53 0.00 0.00 -0.25 10 1 0.00 0.00 -0.34 0.00 0.00 -0.46 0.00 0.00 -0.32 11 1 0.00 0.00 -0.57 0.00 0.00 0.07 0.00 0.00 0.57 12 1 0.00 0.00 -0.22 0.00 0.00 0.53 0.00 0.00 -0.25 10 11 12 A A A Frequencies -- 974.6999 1013.2972 1017.7927 Red. masses -- 1.3587 1.2230 6.5561 Frc consts -- 0.7605 0.7399 4.0014 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.00 0.00 -0.06 0.25 -0.14 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.06 -0.01 0.29 0.00 3 6 0.00 0.00 0.09 0.00 0.00 -0.06 -0.25 -0.15 0.00 4 6 0.00 0.00 -0.09 0.00 0.00 0.06 0.25 -0.14 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.06 -0.01 0.29 0.00 6 6 0.00 0.00 0.09 0.00 0.00 0.06 -0.25 -0.15 0.00 7 1 0.00 0.00 0.47 0.00 0.00 0.40 0.25 -0.14 0.00 8 1 0.00 0.00 0.04 0.00 0.00 -0.40 -0.01 0.29 0.00 9 1 0.00 0.00 -0.51 0.00 0.00 0.40 -0.25 -0.15 0.00 10 1 0.00 0.00 0.47 0.00 0.00 -0.40 0.25 -0.14 0.00 11 1 0.00 0.00 0.04 0.00 0.00 0.40 -0.01 0.29 0.00 12 1 0.00 0.00 -0.51 0.00 0.00 -0.40 -0.25 -0.15 0.00 13 14 15 A A A Frequencies -- 1019.5116 1066.4214 1066.4469 Red. masses -- 6.0147 1.6873 1.6871 Frc consts -- 3.6834 1.1306 1.1305 IR Inten -- 0.0000 3.3832 3.3851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.13 0.00 -0.09 -0.03 0.00 0.07 -0.09 0.00 2 6 -0.01 0.28 0.00 0.00 0.12 0.00 -0.08 0.00 0.00 3 6 0.24 0.14 0.00 0.08 -0.03 0.00 0.07 0.09 0.00 4 6 0.24 -0.13 0.00 -0.09 -0.03 0.00 0.07 -0.09 0.00 5 6 0.01 -0.28 0.00 0.00 0.12 0.00 -0.08 0.00 0.00 6 6 -0.24 -0.14 0.00 0.08 -0.03 0.00 0.07 0.09 0.00 7 1 -0.26 0.14 0.00 -0.28 -0.37 0.00 -0.04 -0.31 0.00 8 1 -0.01 0.30 0.00 0.02 0.13 0.00 -0.54 -0.01 0.00 9 1 0.26 0.16 0.00 0.30 -0.38 0.00 -0.04 0.28 0.00 10 1 0.26 -0.14 0.00 -0.28 -0.37 0.00 -0.05 -0.31 0.00 11 1 0.01 -0.30 0.00 0.02 0.13 0.00 -0.54 -0.01 0.00 12 1 -0.26 -0.16 0.00 0.30 -0.38 0.00 -0.04 0.28 0.00 16 17 18 A A A Frequencies -- 1179.6492 1202.5008 1202.5297 Red. masses -- 1.0810 1.1346 1.1346 Frc consts -- 0.8863 0.9666 0.9667 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.02 0.04 0.00 0.02 0.03 0.00 2 6 0.03 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 3 6 -0.02 0.03 0.00 0.00 -0.01 0.00 -0.03 0.05 0.00 4 6 -0.02 -0.03 0.00 -0.02 -0.04 0.00 -0.02 -0.03 0.00 5 6 0.03 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 6 6 -0.02 0.03 0.00 0.00 0.01 0.00 0.03 -0.05 0.00 7 1 -0.19 -0.36 0.00 0.22 0.40 0.00 0.17 0.31 0.00 8 1 0.41 0.01 0.00 -0.53 -0.01 0.00 0.22 0.01 0.00 9 1 -0.21 0.35 0.00 0.04 -0.07 0.00 -0.30 0.49 0.00 10 1 -0.19 -0.36 0.00 -0.22 -0.40 0.00 -0.17 -0.31 0.00 11 1 0.41 0.01 0.00 0.53 0.01 0.00 -0.22 -0.01 0.00 12 1 -0.21 0.35 0.00 -0.04 0.07 0.00 0.30 -0.49 0.00 19 20 21 A A A Frequencies -- 1355.4900 1380.6931 1524.4245 Red. masses -- 6.6452 1.2476 2.0336 Frc consts -- 7.1937 1.4012 2.7844 IR Inten -- 0.0000 0.0000 6.6276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.26 0.00 -0.03 -0.05 0.00 0.11 0.08 0.00 2 6 0.29 0.01 0.00 -0.06 0.00 0.00 -0.02 -0.09 0.00 3 6 -0.15 0.25 0.00 -0.03 0.05 0.00 -0.10 0.10 0.00 4 6 -0.14 -0.26 0.00 0.03 0.05 0.00 0.11 0.08 0.00 5 6 0.29 0.01 0.00 0.06 0.00 0.00 -0.02 -0.09 0.00 6 6 -0.15 0.25 0.00 0.03 -0.05 0.00 -0.10 0.10 0.00 7 1 0.14 0.25 0.00 0.19 0.35 0.00 -0.15 -0.41 0.00 8 1 -0.28 -0.01 0.00 0.40 0.01 0.00 0.07 -0.11 0.00 9 1 0.15 -0.24 0.00 0.21 -0.34 0.00 0.22 -0.45 0.00 10 1 0.14 0.25 0.00 -0.19 -0.35 0.00 -0.15 -0.41 0.00 11 1 -0.28 -0.01 0.00 -0.40 -0.01 0.00 0.07 -0.11 0.00 12 1 0.15 -0.24 0.00 -0.21 0.34 0.00 0.22 -0.45 0.00 22 23 24 A A A Frequencies -- 1524.4372 1652.6480 1652.6581 Red. masses -- 2.0339 5.3859 5.3855 Frc consts -- 2.7849 8.6669 8.6665 IR Inten -- 6.6225 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.00 0.19 0.25 0.00 0.07 -0.17 0.00 2 6 0.15 -0.01 0.00 -0.25 -0.10 0.00 -0.22 0.11 0.00 3 6 -0.04 -0.10 0.00 0.10 0.13 0.00 0.19 -0.27 0.00 4 6 -0.02 0.11 0.00 -0.19 -0.25 0.00 -0.07 0.17 0.00 5 6 0.15 -0.01 0.00 0.25 0.10 0.00 0.22 -0.11 0.00 6 6 -0.04 -0.10 0.00 -0.10 -0.13 0.00 -0.19 0.27 0.00 7 1 -0.24 -0.24 0.00 -0.14 -0.37 0.00 0.21 0.05 0.00 8 1 -0.53 -0.03 0.00 0.32 -0.10 0.00 0.26 0.14 0.00 9 1 -0.20 0.13 0.00 0.18 0.03 0.00 -0.19 0.36 0.00 10 1 -0.24 -0.24 0.00 0.14 0.37 0.00 -0.21 -0.05 0.00 11 1 -0.53 -0.03 0.00 -0.32 0.10 0.00 -0.26 -0.14 0.00 12 1 -0.20 0.13 0.00 -0.18 -0.03 0.00 0.19 -0.36 0.00 25 26 27 A A A Frequencies -- 3171.7323 3181.2708 3181.3341 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4213 6.4851 6.4853 IR Inten -- 0.0001 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 -0.02 0.01 0.00 -0.04 0.02 0.00 2 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 3 6 -0.03 -0.02 0.00 0.02 0.01 0.00 -0.04 -0.02 0.00 4 6 0.03 -0.02 0.00 0.02 -0.01 0.00 0.04 -0.02 0.00 5 6 0.00 0.03 0.00 0.00 0.05 0.00 0.00 0.00 0.00 6 6 -0.03 -0.02 0.00 -0.02 -0.01 0.00 0.04 0.02 0.00 7 1 -0.36 0.19 0.00 0.28 -0.15 0.00 0.42 -0.23 0.00 8 1 0.01 -0.41 0.00 -0.01 0.57 0.00 0.00 -0.04 0.00 9 1 0.35 0.21 0.00 -0.22 -0.14 0.00 0.44 0.27 0.00 10 1 -0.36 0.19 0.00 -0.28 0.15 0.00 -0.42 0.23 0.00 11 1 0.01 -0.41 0.00 0.01 -0.57 0.00 0.00 0.03 0.00 12 1 0.35 0.21 0.00 0.22 0.14 0.00 -0.44 -0.27 0.00 28 29 30 A A A Frequencies -- 3196.9373 3197.0040 3207.5603 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.5956 6.5959 6.6664 IR Inten -- 46.6224 46.6131 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.04 -0.02 0.00 0.03 -0.02 0.00 2 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 0.02 0.01 0.00 0.04 0.03 0.00 -0.03 -0.02 0.00 4 6 -0.03 0.01 0.00 0.04 -0.02 0.00 -0.03 0.02 0.00 5 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.04 0.00 6 6 0.02 0.01 0.00 0.04 0.03 0.00 0.03 0.02 0.00 7 1 0.29 -0.16 0.00 -0.41 0.23 0.00 -0.36 0.19 0.00 8 1 0.01 -0.57 0.00 0.01 -0.05 0.00 -0.01 0.41 0.00 9 1 -0.21 -0.12 0.00 -0.45 -0.27 0.00 0.35 0.21 0.00 10 1 0.29 -0.16 0.00 -0.41 0.23 0.00 0.36 -0.19 0.00 11 1 0.01 -0.57 0.00 0.01 -0.05 0.00 0.01 -0.41 0.00 12 1 -0.21 -0.12 0.00 -0.45 -0.27 0.00 -0.35 -0.21 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 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 317.20756 317.20874 634.41629 X 0.99946 -0.03301 0.00000 Y 0.03301 0.99946 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27305 0.27305 0.13653 Rotational constants (GHZ): 5.68946 5.68944 2.84473 Zero-point vibrational energy 264128.3 (Joules/Mol) 63.12817 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 596.43 596.44 893.57 893.59 999.68 (Kelvin) 1033.59 1244.98 1245.14 1402.25 1402.37 1457.91 1464.37 1466.85 1534.34 1534.38 1697.25 1730.13 1730.17 1950.25 1986.51 2193.30 2193.32 2377.79 2377.80 4563.41 4577.13 4577.22 4599.67 4599.77 4614.96 Zero-point correction= 0.100601 (Hartree/Particle) Thermal correction to Energy= 0.104989 Thermal correction to Enthalpy= 0.105934 Thermal correction to Gibbs Free Energy= 0.073139 Sum of electronic and zero-point Energies= -232.157602 Sum of electronic and thermal Energies= -232.153214 Sum of electronic and thermal Enthalpies= -232.152270 Sum of electronic and thermal Free Energies= -232.185064 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.882 17.141 69.022 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.660 Vibrational 64.104 11.179 4.383 Vibration 1 0.778 1.439 0.911 Vibration 2 0.778 1.439 0.911 Q Log10(Q) Ln(Q) Total Bot 0.228219D-33 -33.641648 -77.462758 Total V=0 0.428120D+13 12.631565 29.085254 Vib (Bot) 0.931075D-46 -46.031015 -105.990330 Vib (Bot) 1 0.425340D+00 -0.371264 -0.854867 Vib (Bot) 2 0.425326D+00 -0.371278 -0.854899 Vib (V=0) 0.174662D+01 0.242198 0.557682 Vib (V=0) 1 0.115644D+01 0.063123 0.145346 Vib (V=0) 2 0.115643D+01 0.063120 0.145339 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.904436D+05 4.956378 11.412482 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006209 0.000015624 -0.000000053 2 6 -0.000021814 0.000001758 0.000001080 3 6 0.000007943 -0.000011637 -0.000001046 4 6 0.000013122 0.000019659 0.000000185 5 6 -0.000018369 -0.000002817 0.000000849 6 6 0.000012946 -0.000022572 -0.000000793 7 1 0.000001402 -0.000002082 -0.000000100 8 1 0.000003583 -0.000002656 -0.000000071 9 1 -0.000002951 0.000000541 0.000000008 10 1 -0.000003844 -0.000002396 0.000000015 11 1 0.000001448 0.000002840 -0.000000189 12 1 0.000000324 0.000003738 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022572 RMS 0.000008539 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 --- 0.01483 0.01483 0.02887 0.03257 0.05073 Eigenvalues --- 0.05073 0.05402 0.06389 0.06390 0.07754 Eigenvalues --- 0.07755 0.10394 0.10395 0.17864 0.19002 Eigenvalues --- 0.19070 0.19070 0.19741 0.28176 0.39375 Eigenvalues --- 0.39376 0.67983 0.67986 0.81973 0.94987 Eigenvalues --- 1.03680 1.11215 1.11224 1.29025 1.29027 Angle between quadratic step and forces= 52.34 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.31653 0.00001 0.00000 0.00001 0.00001 -2.31652 Y1 1.26349 0.00002 0.00000 0.00001 0.00001 1.26350 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -0.06400 -0.00002 0.00000 -0.00003 -0.00003 -0.06403 Y2 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 Z2 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 X3 2.25248 0.00001 0.00000 0.00000 0.00000 2.25249 Y3 1.37443 -0.00001 0.00000 -0.00001 -0.00001 1.37442 Z3 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 X4 2.31651 0.00001 0.00000 0.00001 0.00001 2.31652 Y4 -1.26353 0.00002 0.00000 0.00003 0.00003 -1.26350 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.06405 -0.00002 0.00000 -0.00002 -0.00001 0.06403 Y5 -2.63792 0.00000 0.00000 0.00000 0.00000 -2.63792 Z5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X6 -2.25251 0.00001 0.00000 0.00002 0.00002 -2.25249 Y6 -1.37439 -0.00002 0.00000 -0.00003 -0.00003 -1.37442 Z6 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 X7 -4.11876 0.00000 0.00000 0.00000 -0.00001 -4.11876 Y7 2.24654 0.00000 0.00000 -0.00002 -0.00003 2.24651 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -0.11389 0.00000 0.00000 0.00005 0.00005 -0.11385 Y8 4.69021 0.00000 0.00000 -0.00001 -0.00001 4.69021 Z8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 X9 4.00495 0.00000 0.00000 -0.00003 -0.00003 4.00492 Y9 2.44367 0.00000 0.00000 0.00003 0.00003 2.44370 Z9 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 X10 4.11879 0.00000 0.00000 -0.00004 -0.00003 4.11876 Y10 -2.24647 0.00000 0.00000 -0.00005 -0.00004 -2.24651 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 0.11382 0.00000 0.00000 0.00003 0.00003 0.11385 Y11 -4.69022 0.00000 0.00000 0.00001 0.00001 -4.69021 Z11 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 X12 -4.00490 0.00000 0.00000 -0.00002 -0.00001 -4.00492 Y12 -2.44373 0.00000 0.00000 0.00004 0.00004 -2.44370 Z12 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-1.986554D-09 Optimization completed. -- Stationary point found. 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YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 2 minutes 50.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 12:30:38 2015.