Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4212. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder 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; ----------------- Frequency Benzene ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.19711 1.61042 0.42669 C 1.19925 1.61035 0.42714 C 1.89747 2.81956 0.42658 C 1.19935 4.02888 0.42559 C -0.19697 4.02895 0.42515 C -0.89521 2.8197 0.42569 H -0.74031 0.66963 0.42712 H 1.74235 0.66951 0.42791 H 2.98382 2.81954 0.42693 H 1.74261 4.96964 0.42516 H -0.74012 4.96977 0.42437 H -1.98155 2.81979 0.42535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197109 1.610421 0.426691 2 6 0 1.199251 1.610352 0.427138 3 6 0 1.897469 2.819563 0.426580 4 6 0 1.199350 4.028883 0.425587 5 6 0 -0.196967 4.028951 0.425145 6 6 0 -0.895206 2.819703 0.425692 7 1 0 -0.740306 0.669630 0.427119 8 1 0 1.742350 0.669505 0.427914 9 1 0 2.983817 2.819544 0.426925 10 1 0 1.742605 4.969640 0.425158 11 1 0 -0.740124 4.969766 0.424369 12 1 0 -1.981554 2.819788 0.425345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396360 0.000000 3 C 2.418529 1.396317 0.000000 4 C 2.792679 2.418531 1.396362 0.000000 5 C 2.418530 2.792678 2.418529 1.396317 0.000000 6 C 1.396318 2.418529 2.792675 2.418529 1.396359 7 H 1.086347 2.155653 3.402950 3.879027 3.402978 8 H 2.155650 1.086347 2.155647 3.402980 3.879025 9 H 3.402979 2.155649 1.086348 2.155650 3.402948 10 H 3.879026 3.402948 2.155647 1.086347 2.155652 11 H 3.402950 3.879026 3.402980 2.155649 1.086348 12 H 2.155647 3.402978 3.879023 3.402949 2.155650 6 7 8 9 10 6 C 0.000000 7 H 2.155646 0.000000 8 H 3.402948 2.482656 0.000000 9 H 3.879023 4.300142 2.482722 0.000000 10 H 3.402980 4.965374 4.300136 2.482644 0.000000 11 H 2.155649 4.300137 4.965374 4.300139 2.482729 12 H 1.086348 2.482716 4.300138 4.965371 4.300142 11 12 11 H 0.000000 12 H 2.482651 0.000000 Symmetry turned off by external request. 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 Rotational constants (GHZ): 5.6894587 5.6894512 2.8447275 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2397130922 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= 5.19D-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 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) = -232.258202841 A.U. after 11 cycles NFock= 11 Conv=0.58D-09 -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 0.10766991D+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 5.67D+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 7.61D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.15D-04 2.21D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 5.52D-08 4.18D-05. 23 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 2.09D-11 9.42D-07. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 7.21D-15 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 206 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. ********************************************************************** 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 -- -0.41652 -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 0.62463 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 1.92335 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 4.803311 0.549446 -0.035811 -0.040485 -0.035811 0.549481 2 C 0.549446 4.803310 0.549482 -0.035811 -0.040485 -0.035811 3 C -0.035811 0.549482 4.803309 0.549446 -0.035811 -0.040485 4 C -0.040485 -0.035811 0.549446 4.803312 0.549481 -0.035811 5 C -0.035811 -0.040485 -0.035811 0.549481 4.803310 0.549447 6 C 0.549481 -0.035811 -0.040485 -0.035811 0.549447 4.803309 7 H 0.368527 -0.042224 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 -0.042223 0.368527 -0.042224 0.004823 0.000599 10 H 0.000599 0.004823 -0.042224 0.368527 -0.042223 0.004823 11 H 0.004823 0.000599 0.004823 -0.042223 0.368527 -0.042224 12 H -0.042223 0.004823 0.000599 0.004823 -0.042224 0.368527 7 8 9 10 11 12 1 C 0.368527 -0.042224 0.004823 0.000599 0.004823 -0.042223 2 C -0.042224 0.368527 -0.042223 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 0.368527 -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 0.634472 -0.006446 -0.000189 0.000015 -0.000189 -0.006446 8 H -0.006446 0.634472 -0.006445 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006445 0.634474 -0.006446 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006446 0.634472 -0.006445 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006445 0.634472 -0.006446 12 H -0.006446 -0.000189 0.000015 -0.000189 -0.006446 0.634474 Mulliken charges: 1 1 C -0.084457 2 C -0.084457 3 C -0.084455 4 C -0.084457 5 C -0.084457 6 C -0.084455 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 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000001 APT charges: 1 1 C -0.015225 2 C -0.015225 3 C -0.015227 4 C -0.015225 5 C -0.015224 6 C -0.015227 7 H 0.015227 8 H 0.015227 9 H 0.015222 10 H 0.015228 11 H 0.015227 12 H 0.015222 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000002 2 C 0.000003 3 C -0.000005 4 C 0.000002 5 C 0.000003 6 C -0.000005 Electronic spatial extent (au): = 1715.5141 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= 0.0023 YZ= -0.0045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3541 YY= 2.3541 ZZ= -4.7081 XY= 0.0000 XZ= 0.0023 YZ= -0.0045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.3160 YYY= -266.2271 ZZZ= -49.2637 XYY= -15.7719 XXY= -88.7414 XXZ= -13.4095 XZZ= -19.3092 YZZ= -108.6588 YYZ= -13.4373 XYZ= 0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.1646 YYYY= -1772.0778 ZZZZ= -81.8913 XXXY= -133.4132 XXXZ= -20.1900 YYYX= -133.4141 YYYZ= -113.5002 ZZZX= -24.7314 ZZZY= -138.8182 XXYY= -348.3681 XXZZ= -75.8199 YYZZ= -372.5346 XXYZ= -37.7919 YYXZ= -6.7254 ZZXY= -54.4470 N-N= 2.032397130922D+02 E-N=-9.438473229828D+02 KE= 2.299421330917D+02 Exact polarizability: 71.793 0.000 71.792 0.016 -0.032 21.426 Approx polarizability: 119.456 0.000 119.456 0.028 -0.056 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 --- -8.0762 -3.7975 -3.4295 -0.0004 -0.0002 0.0007 Low frequencies --- 414.5375 414.5434 621.0492 Diagonal vibrational polarizability: 0.2795705 0.2795309 4.1381079 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 -- 414.5375 414.5434 621.0492 Red. masses -- 2.9446 2.9452 6.0754 Frc consts -- 0.2981 0.2982 1.3806 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 0.10 0.00 0.00 0.22 -0.03 0.22 0.00 2 6 0.00 0.00 0.14 0.00 0.00 -0.19 0.02 0.23 0.00 3 6 0.00 0.00 -0.24 0.00 0.00 -0.03 0.36 0.00 0.00 4 6 0.00 0.00 0.10 0.00 0.00 0.22 0.03 -0.22 0.00 5 6 0.00 0.00 0.14 0.00 0.00 -0.19 -0.02 -0.23 0.00 6 6 0.00 0.00 -0.24 0.00 0.00 -0.03 -0.36 0.00 0.00 7 1 0.00 0.00 0.21 0.00 0.00 0.48 0.26 0.05 0.00 8 1 0.00 0.00 0.31 0.00 0.00 -0.42 -0.26 0.06 0.00 9 1 0.00 0.00 -0.52 0.00 0.00 -0.06 0.36 0.00 0.00 10 1 0.00 0.00 0.21 0.00 0.00 0.48 -0.26 -0.05 0.00 11 1 0.00 0.00 0.31 0.00 0.00 -0.42 0.26 -0.06 0.00 12 1 0.00 0.00 -0.52 0.00 0.00 -0.06 -0.36 0.00 0.00 4 5 6 A A A Frequencies -- 621.0696 694.8410 718.3764 Red. masses -- 6.0750 1.0848 3.8771 Frc consts -- 1.3806 0.3086 1.1788 IR Inten -- 0.0000 74.2403 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.23 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 0.22 -0.23 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 0.01 -0.15 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 -0.22 -0.23 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 -0.22 0.23 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 -0.01 0.15 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 0.06 0.33 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 0.05 -0.32 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 0.01 0.22 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 -0.06 -0.33 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 -0.05 0.32 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 -0.01 -0.22 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 A A A Frequencies -- 865.3142 865.4407 974.6202 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 0.04 0.00 0.00 -0.07 0.00 0.00 -0.05 2 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 -0.05 3 6 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.10 4 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 -0.05 5 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 -0.05 6 6 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.10 7 1 0.00 0.00 -0.29 0.00 0.00 0.49 0.00 0.00 0.29 8 1 0.00 0.00 0.28 0.00 0.00 0.50 0.00 0.00 0.28 9 1 0.00 0.00 0.57 0.00 0.00 0.00 0.00 0.00 -0.57 10 1 0.00 0.00 0.29 0.00 0.00 -0.49 0.00 0.00 0.29 11 1 0.00 0.00 -0.28 0.00 0.00 -0.50 0.00 0.00 0.28 12 1 0.00 0.00 -0.57 0.00 0.00 0.00 0.00 0.00 -0.57 10 11 12 A A A Frequencies -- 974.7250 1013.3133 1017.7898 Red. masses -- 1.3586 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 0.15 0.25 0.00 2 6 0.00 0.00 0.09 0.00 0.00 0.06 0.15 -0.25 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.06 -0.29 0.00 0.00 4 6 0.00 0.00 -0.09 0.00 0.00 0.06 0.15 0.25 0.00 5 6 0.00 0.00 0.09 0.00 0.00 -0.06 0.15 -0.25 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.06 -0.29 0.00 0.00 7 1 0.00 0.00 0.49 0.00 0.00 0.40 0.14 0.25 0.00 8 1 0.00 0.00 -0.49 0.00 0.00 -0.40 0.14 -0.25 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.40 -0.29 0.00 0.00 10 1 0.00 0.00 0.49 0.00 0.00 -0.40 0.14 0.25 0.00 11 1 0.00 0.00 -0.49 0.00 0.00 0.40 0.14 -0.25 0.00 12 1 0.00 0.00 0.00 0.00 0.00 -0.40 -0.29 0.00 0.00 13 14 15 A A A Frequencies -- 1019.5116 1066.3982 1066.4368 Red. masses -- 6.0147 1.6874 1.6871 Frc consts -- 3.6834 1.1306 1.1305 IR Inten -- 0.0000 3.3844 3.3857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.24 0.00 -0.03 0.09 0.00 0.09 0.07 0.00 2 6 0.14 -0.24 0.00 -0.03 -0.09 0.00 -0.09 0.07 0.00 3 6 0.28 0.00 0.00 0.12 0.00 0.00 0.00 -0.08 0.00 4 6 0.14 0.24 0.00 -0.03 0.09 0.00 0.09 0.07 0.00 5 6 -0.14 0.24 0.00 -0.03 -0.09 0.00 -0.09 0.07 0.00 6 6 -0.28 0.00 0.00 0.12 0.00 0.00 0.00 -0.08 0.00 7 1 -0.15 -0.26 0.00 -0.37 0.29 0.00 0.30 -0.04 0.00 8 1 0.15 -0.26 0.00 -0.38 -0.29 0.00 -0.29 -0.04 0.00 9 1 0.30 0.00 0.00 0.13 -0.01 0.00 0.00 -0.54 0.00 10 1 0.15 0.26 0.00 -0.37 0.29 0.00 0.30 -0.04 0.00 11 1 -0.15 0.26 0.00 -0.38 -0.29 0.00 -0.29 -0.04 0.00 12 1 -0.30 0.00 0.00 0.13 -0.01 0.00 0.00 -0.54 0.00 16 17 18 A A A Frequencies -- 1179.6492 1202.5039 1202.5260 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 -0.03 0.02 0.00 -0.03 0.01 0.00 -0.04 0.03 0.00 2 6 0.03 0.02 0.00 -0.03 -0.01 0.00 0.05 0.03 0.00 3 6 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 0.00 0.00 4 6 -0.03 0.02 0.00 0.03 -0.01 0.00 0.04 -0.03 0.00 5 6 0.03 0.02 0.00 0.03 0.01 0.00 -0.05 -0.03 0.00 6 6 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 7 1 -0.35 0.20 0.00 -0.26 0.15 0.00 -0.42 0.25 0.00 8 1 0.35 0.20 0.00 -0.24 -0.14 0.00 0.44 0.25 0.00 9 1 0.00 -0.41 0.00 0.00 0.57 0.00 0.00 -0.01 0.00 10 1 -0.35 0.20 0.00 0.26 -0.15 0.00 0.42 -0.25 0.00 11 1 0.35 0.20 0.00 0.24 0.14 0.00 -0.44 -0.25 0.00 12 1 0.00 -0.41 0.00 0.00 -0.57 0.00 0.00 0.01 0.00 19 20 21 A A A Frequencies -- 1355.4754 1380.6911 1524.4072 Red. masses -- 6.6443 1.2476 2.0334 Frc consts -- 7.1925 1.4012 2.7841 IR Inten -- 0.0000 0.0000 6.6251 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.15 0.00 0.05 -0.03 0.00 0.09 -0.11 0.00 2 6 -0.25 -0.15 0.00 0.05 0.03 0.00 0.09 0.10 0.00 3 6 0.00 0.29 0.00 0.00 0.06 0.00 -0.09 0.00 0.00 4 6 0.25 -0.15 0.00 -0.05 0.03 0.00 0.09 -0.11 0.00 5 6 -0.25 -0.15 0.00 -0.05 -0.03 0.00 0.09 0.10 0.00 6 6 0.00 0.29 0.00 0.00 -0.06 0.00 -0.09 0.00 0.00 7 1 -0.25 0.14 0.00 -0.35 0.20 0.00 -0.43 0.18 0.00 8 1 0.25 0.14 0.00 -0.35 -0.20 0.00 -0.44 -0.19 0.00 9 1 0.00 -0.28 0.00 0.00 -0.40 0.00 -0.12 -0.01 0.00 10 1 -0.25 0.14 0.00 0.35 -0.20 0.00 -0.43 0.18 0.00 11 1 0.25 0.14 0.00 0.35 0.20 0.00 -0.44 -0.19 0.00 12 1 0.00 -0.28 0.00 0.00 0.40 0.00 -0.12 -0.01 0.00 22 23 24 A A A Frequencies -- 1524.4298 1652.6355 1652.6450 Red. masses -- 2.0339 5.3850 5.3859 Frc consts -- 2.7848 8.6654 8.6670 IR Inten -- 6.6221 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.03 0.00 0.30 -0.12 0.00 -0.01 0.17 0.00 2 6 0.10 -0.04 0.00 -0.26 -0.03 0.00 -0.15 -0.21 0.00 3 6 0.00 0.15 0.00 0.15 -0.08 0.00 0.04 0.32 0.00 4 6 -0.11 -0.03 0.00 -0.30 0.12 0.00 0.01 -0.17 0.00 5 6 0.10 -0.04 0.00 0.26 0.03 0.00 0.15 0.21 0.00 6 6 0.00 0.15 0.00 -0.15 0.08 0.00 -0.04 -0.32 0.00 7 1 0.19 -0.23 0.00 -0.32 0.24 0.00 0.18 0.08 0.00 8 1 -0.17 -0.22 0.00 0.20 0.25 0.00 0.31 0.04 0.00 9 1 0.00 -0.54 0.00 0.16 0.10 0.00 0.04 -0.40 0.00 10 1 0.19 -0.23 0.00 0.32 -0.24 0.00 -0.18 -0.08 0.00 11 1 -0.17 -0.22 0.00 -0.20 -0.25 0.00 -0.31 -0.04 0.00 12 1 0.00 -0.54 0.00 -0.16 -0.10 0.00 -0.04 0.40 0.00 25 26 27 A A A Frequencies -- 3171.7405 3181.2797 3181.3415 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 -0.02 -0.03 0.00 -0.01 -0.02 0.00 0.02 0.04 0.00 2 6 -0.02 0.03 0.00 0.01 -0.02 0.00 0.02 -0.04 0.00 3 6 0.03 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.03 0.00 0.01 0.02 0.00 -0.02 -0.04 0.00 5 6 -0.02 0.03 0.00 -0.01 0.02 0.00 -0.02 0.04 0.00 6 6 0.03 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 7 1 0.20 0.35 0.00 0.14 0.24 0.00 -0.25 -0.44 0.00 8 1 0.20 -0.35 0.00 -0.15 0.26 0.00 -0.24 0.43 0.00 9 1 -0.41 0.00 0.00 0.58 0.00 0.00 -0.02 0.00 0.00 10 1 0.20 0.35 0.00 -0.14 -0.24 0.00 0.25 0.44 0.00 11 1 0.20 -0.35 0.00 0.15 -0.26 0.00 0.24 -0.43 0.00 12 1 -0.41 0.00 0.00 -0.58 0.00 0.00 0.02 0.00 0.00 28 29 30 A A A Frequencies -- 3196.9451 3197.0113 3207.5685 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.5956 6.5959 6.6664 IR Inten -- 46.6209 46.6124 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.02 0.04 0.00 0.02 0.03 0.00 2 6 0.01 -0.02 0.00 -0.02 0.04 0.00 -0.02 0.03 0.00 3 6 0.05 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 4 6 0.01 0.02 0.00 0.02 0.04 0.00 -0.02 -0.03 0.00 5 6 0.01 -0.02 0.00 -0.02 0.04 0.00 0.02 -0.03 0.00 6 6 0.05 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 7 1 -0.13 -0.24 0.00 -0.25 -0.44 0.00 -0.20 -0.35 0.00 8 1 -0.15 0.26 0.00 0.25 -0.42 0.00 0.20 -0.35 0.00 9 1 -0.57 0.00 0.00 -0.01 0.00 0.00 0.41 0.00 0.00 10 1 -0.13 -0.24 0.00 -0.25 -0.44 0.00 0.20 0.35 0.00 11 1 -0.15 0.26 0.00 0.25 -0.42 0.00 -0.20 0.35 0.00 12 1 -0.57 0.00 0.00 -0.01 0.00 0.00 -0.41 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 -- 317.20789 317.20831 634.41621 X 0.06697 0.99776 -0.00032 Y 0.99776 -0.06697 0.00064 Z -0.00062 0.00036 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 5.68945 2.84473 Zero-point vibrational energy 264128.4 (Joules/Mol) 63.12820 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 596.43 596.43 893.55 893.58 999.72 (Kelvin) 1033.58 1244.99 1245.17 1402.26 1402.41 1457.93 1464.37 1466.85 1534.31 1534.36 1697.25 1730.13 1730.16 1950.22 1986.50 2193.28 2193.31 2377.77 2377.78 4563.42 4577.15 4577.24 4599.69 4599.78 4614.97 Zero-point correction= 0.100601 (Hartree/Particle) Thermal correction to Energy= 0.104990 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= -232.153213 Sum of electronic and thermal Enthalpies= -232.152269 Sum of electronic and thermal Free Energies= -232.185064 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.882 17.140 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 0.228208D-33 -33.641668 -77.462804 Total V=0 0.428121D+13 12.631566 29.085256 Vib (Bot) 0.931032D-46 -46.031035 -105.990376 Vib (Bot) 1 0.425341D+00 -0.371263 -0.854865 Vib (Bot) 2 0.425333D+00 -0.371271 -0.854883 Vib (V=0) 0.174662D+01 0.242199 0.557685 Vib (V=0) 1 0.115644D+01 0.063123 0.145347 Vib (V=0) 2 0.115644D+01 0.063122 0.145343 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.904436D+05 4.956378 11.412482 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015674 -0.000010277 -0.000000010 2 6 -0.000016404 -0.000011722 -0.000000629 3 6 0.000001555 0.000021343 0.000000767 4 6 0.000018942 -0.000010614 -0.000000087 5 6 -0.000018016 -0.000006806 -0.000000641 6 6 -0.000002150 0.000018502 0.000000504 7 1 -0.000000736 0.000002881 0.000000073 8 1 0.000001286 0.000002874 0.000000015 9 1 -0.000002465 -0.000002701 -0.000000057 10 1 -0.000003550 -0.000000088 -0.000000030 11 1 0.000003405 -0.000001151 0.000000148 12 1 0.000002460 -0.000002241 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021343 RMS 0.000008292 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 0.02888 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 --- 0.19069 0.19070 0.19741 0.28176 0.39374 Eigenvalues --- 0.39376 0.67982 0.67986 0.81971 0.94988 Eigenvalues --- 1.03681 1.11210 1.11222 1.29023 1.29025 Angle between quadratic step and forces= 52.22 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.37248 0.00002 0.00000 0.00002 0.00002 -0.37246 Y1 3.04325 -0.00001 0.00000 -0.00001 -0.00001 3.04325 Z1 0.80633 0.00000 0.00000 0.00000 0.00000 0.80633 X2 2.26626 -0.00002 0.00000 -0.00002 -0.00002 2.26623 Y2 3.04312 -0.00001 0.00000 -0.00001 -0.00001 3.04311 Z2 0.80717 0.00000 0.00000 -0.00001 -0.00001 0.80717 X3 3.58570 0.00000 0.00000 0.00000 0.00000 3.58570 Y3 5.32820 0.00002 0.00000 0.00002 0.00002 5.32823 Z3 0.80612 0.00000 0.00000 0.00001 0.00001 0.80613 X4 2.26644 0.00002 0.00000 0.00002 0.00002 2.26646 Y4 7.61349 -0.00001 0.00000 -0.00002 -0.00002 7.61347 Z4 0.80424 0.00000 0.00000 0.00000 0.00000 0.80424 X5 -0.37221 -0.00002 0.00000 -0.00002 -0.00002 -0.37223 Y5 7.61361 -0.00001 0.00000 -0.00001 -0.00001 7.61360 Z5 0.80341 0.00000 0.00000 -0.00001 -0.00001 0.80340 X6 -1.69169 0.00000 0.00000 0.00000 0.00000 -1.69169 Y6 5.32847 0.00002 0.00000 0.00002 0.00002 5.32849 Z6 0.80444 0.00000 0.00000 0.00000 0.00000 0.80445 X7 -1.39898 0.00000 0.00000 -0.00002 -0.00003 -1.39900 Y7 1.26542 0.00000 0.00000 0.00002 0.00002 1.26544 Z7 0.80714 0.00000 0.00000 0.00000 0.00000 0.80714 X8 3.29256 0.00000 0.00000 0.00003 0.00003 3.29259 Y8 1.26518 0.00000 0.00000 0.00003 0.00002 1.26521 Z8 0.80864 0.00000 0.00000 -0.00001 -0.00001 0.80863 X9 5.63860 0.00000 0.00000 -0.00001 -0.00001 5.63859 Y9 5.32817 0.00000 0.00000 -0.00004 -0.00004 5.32812 Z9 0.80677 0.00000 0.00000 0.00001 0.00001 0.80678 X10 3.29305 0.00000 0.00000 -0.00004 -0.00004 3.29300 Y10 9.39126 0.00000 0.00000 0.00002 0.00002 9.39128 Z10 0.80343 0.00000 0.00000 0.00000 0.00000 0.80343 X11 -1.39863 0.00000 0.00000 0.00004 0.00004 -1.39859 Y11 9.39150 0.00000 0.00000 0.00001 0.00001 9.39151 Z11 0.80194 0.00000 0.00000 0.00000 0.00000 0.80194 X12 -3.74459 0.00000 0.00000 0.00001 0.00001 -3.74459 Y12 5.32863 0.00000 0.00000 -0.00004 -0.00003 5.32859 Z12 0.80379 0.00000 0.00000 0.00001 0.00001 0.80379 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000044 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-1.758438D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-139|Freq|RB3LYP|6-31G(d,p)|C6H6|WJ811|18-No v-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafi ne scf=conver=9||Frequency Benzene||0,1|C,-0.197109,1.610421,0.426691| C,1.199251,1.610352,0.427138|C,1.897469,2.819563,0.42658|C,1.19935,4.0 28883,0.425587|C,-0.196967,4.028951,0.425145|C,-0.895206,2.819703,0.42 5692|H,-0.740306,0.66963,0.427119|H,1.74235,0.669505,0.427914|H,2.9838 17,2.819544,0.426925|H,1.742605,4.96964,0.425158|H,-0.740124,4.969766, 0.424369|H,-1.981554,2.819788,0.425345||Version=EM64W-G09RevD.01|HF=-2 32.2582028|RMSD=5.815e-010|RMSF=8.292e-006|ZeroPoint=0.1006012|Thermal =0.1049895|Dipole=0.0000003,-0.0000002,-0.0000006|DipoleDeriv=-0.01789 62,0.0855043,-0.0000254,0.0855363,0.0808504,-0.0000939,-0.0000249,-0.0 000935,-0.1086292,-0.0179139,-0.0854952,0.0000839,-0.0855268,0.080869, -0.0001495,0.0000822,-0.0001475,-0.1086288,0.1302468,-0.0000109,0.0000 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