Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1336. 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 24-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\gp316\Inorganic Computational Lab\GP_BENZENE_OPT_FREQU ENCY.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; ------------------------------ Benzene Optimisation Frequency ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.33576 -0.40639 0. C -0.31582 -1.35999 0.00007 C 1.01981 -0.9536 -0.00006 C 1.33573 0.4065 0.00001 C 0.31593 1.35996 0.00006 C -1.01989 0.95352 -0.00006 H -2.37476 -0.72263 -0.00007 H -0.56168 -2.41787 0.00008 H 1.81322 -1.69524 -0.00015 H 2.3748 0.72248 0.00001 H 0.56154 2.41789 0.00002 H -1.81312 1.69536 -0.00006 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 -1.335761 -0.406391 0.000004 2 6 0 -0.315820 -1.359989 0.000067 3 6 0 1.019810 -0.953600 -0.000055 4 6 0 1.335726 0.406504 0.000008 5 6 0 0.315934 1.359960 0.000061 6 6 0 -1.019889 0.953518 -0.000057 7 1 0 -2.374763 -0.722630 -0.000065 8 1 0 -0.561676 -2.417868 0.000078 9 1 0 1.813217 -1.695237 -0.000148 10 1 0 2.374802 0.722479 0.000009 11 1 0 0.561541 2.417890 0.000015 12 1 0 -1.813119 1.695355 -0.000059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396291 0.000000 3 C 2.418295 1.396087 0.000000 4 C 2.792426 2.418285 1.396312 0.000000 5 C 2.418283 2.792353 2.418264 1.396085 0.000000 6 C 1.396112 2.418270 2.792395 2.418294 1.396287 7 H 1.086063 2.155336 3.402422 3.878488 3.402504 8 H 2.155284 1.086072 2.155268 3.402530 3.878425 9 H 3.402526 2.155270 1.086057 2.155299 3.402365 10 H 3.878482 3.402370 2.155283 1.086057 2.155300 11 H 3.402399 3.878419 3.402493 2.155235 1.086066 12 H 2.155274 3.402504 3.878460 3.402405 2.155309 6 7 8 9 10 6 C 0.000000 7 H 2.155262 0.000000 8 H 3.402382 2.482160 0.000000 9 H 3.878452 4.299435 2.482401 0.000000 10 H 3.402544 4.964545 4.299382 2.482081 0.000000 11 H 2.155297 4.299389 4.964491 4.299361 2.482405 12 H 1.086064 2.482357 4.299385 4.964517 4.299438 11 12 11 H 0.000000 12 H 2.482150 0.000000 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 -1.335934 0.405822 -0.000004 2 6 0 -0.316399 1.359854 -0.000067 3 6 0 1.019404 0.954034 0.000055 4 6 0 1.335899 -0.405935 -0.000008 5 6 0 0.316513 -1.359825 -0.000061 6 6 0 -1.019483 -0.953952 0.000057 7 1 0 -2.375071 0.721618 0.000065 8 1 0 -0.562706 2.417629 -0.000078 9 1 0 1.812495 1.696009 0.000148 10 1 0 2.375110 -0.721467 -0.000009 11 1 0 0.562571 -2.417651 -0.000015 12 1 0 -1.812397 -1.696127 0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6908677 5.6907073 2.8453938 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 203.2654267493 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= 5.18D-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=27367412. 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) = -232.258204128 A.U. after 10 cycles NFock= 10 Conv=0.90D-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 0.10775175D+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= 8.68D+01 5.59D+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 1.06D-01. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.15D-04 2.46D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 5.51D-08 5.76D-05. 25 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 2.09D-11 9.40D-07. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 7.15D-15 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 208 with 39 vectors. Isotropic polarizability for W= 0.000000 54.98 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 -- -10.18793 -10.18766 -10.18766 -10.18711 -10.18711 Alpha occ. eigenvalues -- -10.18684 -0.84678 -0.74005 -0.74005 -0.59740 Alpha occ. eigenvalues -- -0.59740 -0.51795 -0.45822 -0.43854 -0.41657 Alpha occ. eigenvalues -- -0.41656 -0.35998 -0.33962 -0.33960 -0.24691 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00267 0.00268 0.09117 0.14516 0.14517 Alpha virt. eigenvalues -- 0.16190 0.18187 0.18188 0.19074 0.30073 Alpha virt. eigenvalues -- 0.30074 0.31820 0.31822 0.46726 0.52700 Alpha virt. eigenvalues -- 0.54834 0.55040 0.56115 0.59184 0.60124 Alpha virt. eigenvalues -- 0.60126 0.60154 0.60154 0.62467 0.62467 Alpha virt. eigenvalues -- 0.66712 0.66713 0.74251 0.81990 0.81990 Alpha virt. eigenvalues -- 0.82632 0.84427 0.84428 0.92466 0.93699 Alpha virt. eigenvalues -- 0.93701 0.95845 1.07892 1.07893 1.12961 Alpha virt. eigenvalues -- 1.12964 1.20179 1.26174 1.30038 1.40666 Alpha virt. eigenvalues -- 1.40667 1.42836 1.42838 1.43162 1.43164 Alpha virt. eigenvalues -- 1.75003 1.75784 1.81489 1.88214 1.92376 Alpha virt. eigenvalues -- 1.92377 1.96914 1.96915 1.97803 1.97804 Alpha virt. eigenvalues -- 2.02383 2.07417 2.07418 2.29653 2.29655 Alpha virt. eigenvalues -- 2.35667 2.35671 2.36699 2.41103 2.41494 Alpha virt. eigenvalues -- 2.41497 2.44331 2.44332 2.49462 2.49465 Alpha virt. eigenvalues -- 2.52597 2.59337 2.60037 2.60038 2.65789 Alpha virt. eigenvalues -- 2.77196 2.81148 2.81151 3.04930 3.04933 Alpha virt. eigenvalues -- 3.19265 3.23528 3.24815 3.24816 3.39479 Alpha virt. eigenvalues -- 3.50924 3.50926 3.95291 4.13047 4.16187 Alpha virt. eigenvalues -- 4.16187 4.43905 4.43905 4.83093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803178 0.549449 -0.035801 -0.040520 -0.035802 0.549605 2 C 0.549449 4.803161 0.549616 -0.035802 -0.040525 -0.035803 3 C -0.035801 0.549616 4.803178 0.549443 -0.035802 -0.040522 4 C -0.040520 -0.035802 0.549443 4.803173 0.549614 -0.035802 5 C -0.035802 -0.040525 -0.035802 0.549614 4.803156 0.549453 6 C 0.549605 -0.035803 -0.040522 -0.035802 0.549453 4.803180 7 H 0.368561 -0.042249 0.004828 0.000601 0.004829 -0.042251 8 H -0.042254 0.368559 -0.042252 0.004829 0.000601 0.004829 9 H 0.004828 -0.042250 0.368561 -0.042252 0.004829 0.000601 10 H 0.000601 0.004829 -0.042252 0.368562 -0.042249 0.004828 11 H 0.004829 0.000601 0.004829 -0.042254 0.368559 -0.042253 12 H -0.042251 0.004829 0.000601 0.004829 -0.042250 0.368561 7 8 9 10 11 12 1 C 0.368561 -0.042254 0.004828 0.000601 0.004829 -0.042251 2 C -0.042249 0.368559 -0.042250 0.004829 0.000601 0.004829 3 C 0.004828 -0.042252 0.368561 -0.042252 0.004829 0.000601 4 C 0.000601 0.004829 -0.042252 0.368562 -0.042254 0.004829 5 C 0.004829 0.000601 0.004829 -0.042249 0.368559 -0.042250 6 C -0.042251 0.004829 0.000601 0.004828 -0.042253 0.368561 7 H 0.634528 -0.006454 -0.000189 0.000015 -0.000189 -0.006454 8 H -0.006454 0.634543 -0.006454 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006454 0.634533 -0.006455 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006455 0.634529 -0.006454 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006454 0.634544 -0.006455 12 H -0.006454 -0.000189 0.000015 -0.000189 -0.006455 0.634532 Mulliken charges: 1 1 C -0.084423 2 C -0.084414 3 C -0.084427 4 C -0.084420 5 C -0.084414 6 C -0.084428 7 H 0.084424 8 H 0.084417 9 H 0.084422 10 H 0.084424 11 H 0.084417 12 H 0.084422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000001 2 C 0.000003 3 C -0.000006 4 C 0.000004 5 C 0.000003 6 C -0.000005 APT charges: 1 1 C -0.015272 2 C -0.015236 3 C -0.015278 4 C -0.015274 5 C -0.015237 6 C -0.015276 7 H 0.015269 8 H 0.015250 9 H 0.015266 10 H 0.015271 11 H 0.015251 12 H 0.015266 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000003 2 C 0.000014 3 C -0.000012 4 C -0.000004 5 C 0.000014 6 C -0.000010 Electronic spatial extent (au): = 458.0731 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4721 YY= -31.4731 ZZ= -38.5313 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3534 YY= 2.3525 ZZ= -4.7058 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0023 YYY= -0.0017 ZZZ= 0.0001 XYY= -0.0021 XXY= 0.0017 XXZ= 0.0007 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.6755 YYYY= -270.6767 ZZZZ= -39.8988 XXXY= 0.0005 XXXZ= -0.0003 YYYX= 0.0005 YYYZ= -0.0003 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -90.2258 XXZZ= -60.4101 YYZZ= -60.4089 XXYZ= 0.0007 YYXZ= 0.0005 ZZXY= 0.0000 N-N= 2.032654267493D+02 E-N=-9.439024381132D+02 KE= 2.299466471547D+02 Exact polarizability: 71.763 0.000 71.762 0.000 0.000 21.423 Approx polarizability: 119.407 0.000 119.403 0.000 0.000 32.010 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 --- -13.7810 -12.9763 -11.9029 -0.0002 0.0001 0.0009 Low frequencies --- 414.0699 414.1914 620.9703 Diagonal vibrational polarizability: 0.2794186 0.2795256 4.1580744 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 -- 414.0699 414.1914 620.9703 Red. masses -- 2.9401 2.9400 6.0700 Frc consts -- 0.2970 0.2972 1.3790 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 -0.14 0.00 0.00 0.20 0.34 -0.11 0.00 2 6 0.00 0.00 0.24 0.00 0.00 0.02 0.09 0.20 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 -0.22 0.05 0.22 0.00 4 6 0.00 0.00 -0.14 0.00 0.00 0.20 -0.34 0.11 0.00 5 6 0.00 0.00 0.24 0.00 0.00 0.02 -0.09 -0.20 0.00 6 6 0.00 0.00 -0.10 0.00 0.00 -0.22 -0.05 -0.22 0.00 7 1 0.00 0.00 -0.31 0.00 0.00 0.42 0.34 -0.10 0.00 8 1 0.00 0.00 0.52 0.00 0.00 0.05 -0.23 0.12 0.00 9 1 0.00 0.00 -0.21 0.00 0.00 -0.48 0.27 -0.01 0.00 10 1 0.00 0.00 -0.31 0.00 0.00 0.43 -0.34 0.10 0.00 11 1 0.00 0.00 0.52 0.00 0.00 0.05 0.23 -0.12 0.00 12 1 0.00 0.00 -0.21 0.00 0.00 -0.48 -0.27 0.01 0.00 4 5 6 A A A Frequencies -- 620.9878 693.2018 718.2894 Red. masses -- 6.0698 1.0848 3.8705 Frc consts -- 1.3791 0.3071 1.1766 IR Inten -- 0.0000 74.2469 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.15 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 -0.14 0.29 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 -0.28 -0.15 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 -0.05 -0.15 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 0.14 -0.29 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 0.28 0.15 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 -0.06 -0.22 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 0.03 0.33 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 -0.14 -0.30 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 0.06 0.22 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 -0.03 -0.33 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 0.14 0.30 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 A A A Frequencies -- 864.2374 864.2716 973.7428 Red. masses -- 1.2476 1.2476 1.3597 Frc consts -- 0.5490 0.5490 0.7596 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 -0.08 0.00 0.00 0.04 0.00 0.00 -0.08 2 6 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 0.09 3 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 -0.01 4 6 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 -0.08 5 6 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 0.09 6 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.01 7 1 0.00 0.00 0.50 0.00 0.00 -0.27 0.00 0.00 0.46 8 1 0.00 0.00 0.48 0.00 0.00 0.30 0.00 0.00 -0.52 9 1 0.00 0.00 -0.02 0.00 0.00 0.57 0.00 0.00 0.06 10 1 0.00 0.00 -0.50 0.00 0.00 0.27 0.00 0.00 0.46 11 1 0.00 0.00 -0.48 0.00 0.00 -0.30 0.00 0.00 -0.52 12 1 0.00 0.00 0.02 0.00 0.00 -0.57 0.00 0.00 0.06 10 11 12 A A A Frequencies -- 973.8122 1012.4615 1017.8746 Red. masses -- 1.3597 1.2237 6.5559 Frc consts -- 0.7597 0.7391 4.0020 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 -0.06 0.00 0.00 -0.06 0.28 -0.08 0.00 2 6 0.00 0.00 -0.04 0.00 0.00 0.06 -0.07 0.28 0.00 3 6 0.00 0.00 0.10 0.00 0.00 -0.06 -0.21 -0.20 0.00 4 6 0.00 0.00 -0.06 0.00 0.00 0.06 0.28 -0.08 0.00 5 6 0.00 0.00 -0.04 0.00 0.00 -0.06 -0.07 0.28 0.00 6 6 0.00 0.00 0.10 0.00 0.00 0.06 -0.21 -0.20 0.00 7 1 0.00 0.00 0.33 0.00 0.00 0.40 0.27 -0.08 0.00 8 1 0.00 0.00 0.23 0.00 0.00 -0.40 -0.07 0.28 0.00 9 1 0.00 0.00 -0.57 0.00 0.00 0.40 -0.21 -0.20 0.00 10 1 0.00 0.00 0.33 0.00 0.00 -0.40 0.27 -0.08 0.00 11 1 0.00 0.00 0.23 0.00 0.00 0.40 -0.06 0.28 0.00 12 1 0.00 0.00 -0.57 0.00 0.00 -0.40 -0.21 -0.20 0.00 13 14 15 A A A Frequencies -- 1019.9173 1066.3854 1066.4485 Red. masses -- 6.0150 1.6846 1.6844 Frc consts -- 3.6865 1.1287 1.1287 IR Inten -- 0.0000 3.4013 3.4005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.08 0.00 0.04 -0.08 0.00 -0.11 -0.02 0.00 2 6 -0.06 0.27 0.00 -0.08 0.03 0.00 0.01 0.11 0.00 3 6 0.20 0.19 0.00 0.08 0.08 0.00 0.06 -0.05 0.00 4 6 0.26 -0.08 0.00 0.04 -0.08 0.00 -0.11 -0.02 0.00 5 6 0.06 -0.27 0.00 -0.08 0.03 0.00 0.01 0.11 0.00 6 6 -0.20 -0.19 0.00 0.08 0.08 0.00 0.06 -0.05 0.00 7 1 -0.29 0.09 0.00 -0.06 -0.45 0.00 -0.19 -0.26 0.00 8 1 -0.07 0.29 0.00 -0.49 -0.06 0.00 0.21 0.17 0.00 9 1 0.22 0.21 0.00 0.07 0.11 0.00 0.38 -0.39 0.00 10 1 0.29 -0.09 0.00 -0.06 -0.45 0.00 -0.19 -0.26 0.00 11 1 0.07 -0.29 0.00 -0.49 -0.06 0.00 0.21 0.16 0.00 12 1 -0.22 -0.21 0.00 0.07 0.11 0.00 0.38 -0.39 0.00 16 17 18 A A A Frequencies -- 1179.2550 1202.2231 1202.2334 Red. masses -- 1.0792 1.1341 1.1340 Frc consts -- 0.8842 0.9657 0.9657 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.02 0.06 0.00 0.01 0.01 0.00 2 6 0.03 0.01 0.00 -0.04 -0.01 0.00 0.05 0.01 0.00 3 6 -0.02 0.02 0.00 -0.02 0.01 0.00 -0.04 0.04 0.00 4 6 -0.01 -0.03 0.00 -0.02 -0.06 0.00 -0.01 -0.01 0.00 5 6 0.03 0.01 0.00 0.04 0.01 0.00 -0.05 -0.01 0.00 6 6 -0.02 0.02 0.00 0.02 -0.02 0.00 0.04 -0.04 0.00 7 1 -0.12 -0.39 0.00 0.16 0.54 0.00 0.03 0.07 0.00 8 1 0.40 0.09 0.00 -0.34 -0.08 0.00 0.44 0.11 0.00 9 1 -0.28 0.30 0.00 -0.15 0.16 0.00 -0.36 0.39 0.00 10 1 -0.12 -0.39 0.00 -0.16 -0.54 0.00 -0.03 -0.07 0.00 11 1 0.40 0.09 0.00 0.34 0.08 0.00 -0.44 -0.10 0.00 12 1 -0.28 0.30 0.00 0.15 -0.16 0.00 0.36 -0.39 0.00 19 20 21 A A A Frequencies -- 1356.0657 1380.2450 1524.3925 Red. masses -- 6.7150 1.2476 2.0377 Frc consts -- 7.2754 1.4003 2.7898 IR Inten -- 0.0000 0.0000 6.6149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.28 0.00 -0.02 -0.06 0.00 -0.02 0.13 0.00 2 6 0.29 0.07 0.00 -0.06 -0.01 0.00 0.14 0.00 0.00 3 6 -0.20 0.21 0.00 -0.04 0.04 0.00 -0.05 -0.08 0.00 4 6 -0.09 -0.28 0.00 0.02 0.06 0.00 -0.02 0.13 0.00 5 6 0.29 0.07 0.00 0.06 0.01 0.00 0.14 0.00 0.00 6 6 -0.20 0.21 0.00 0.04 -0.04 0.00 -0.05 -0.08 0.00 7 1 0.08 0.27 0.00 0.12 0.39 0.00 -0.19 -0.38 0.00 8 1 -0.28 -0.06 0.00 0.39 0.09 0.00 -0.48 -0.15 0.00 9 1 0.19 -0.21 0.00 0.28 -0.29 0.00 -0.14 -0.02 0.00 10 1 0.08 0.27 0.00 -0.12 -0.39 0.00 -0.19 -0.38 0.00 11 1 -0.28 -0.06 0.00 -0.39 -0.09 0.00 -0.48 -0.15 0.00 12 1 0.19 -0.21 0.00 -0.28 0.29 0.00 -0.14 -0.02 0.00 22 23 24 A A A Frequencies -- 1524.4442 1653.0289 1653.1357 Red. masses -- 2.0378 5.4011 5.4024 Frc consts -- 2.7902 8.6955 8.6987 IR Inten -- 6.6185 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.07 0.00 0.05 0.32 0.00 0.17 0.05 0.00 2 6 -0.03 -0.10 0.00 -0.04 -0.16 0.00 -0.32 -0.04 0.00 3 6 -0.11 0.10 0.00 -0.09 0.25 0.00 0.24 -0.09 0.00 4 6 0.10 0.07 0.00 -0.05 -0.32 0.00 -0.17 -0.05 0.00 5 6 -0.03 -0.10 0.00 0.04 0.16 0.00 0.32 0.04 0.00 6 6 -0.11 0.10 0.00 0.09 -0.25 0.00 -0.23 0.09 0.00 7 1 -0.01 -0.35 0.00 -0.16 -0.36 0.00 0.12 -0.16 0.00 8 1 0.22 -0.06 0.00 0.12 -0.14 0.00 0.39 0.13 0.00 9 1 0.35 -0.40 0.00 0.29 -0.14 0.00 -0.10 0.29 0.00 10 1 -0.01 -0.35 0.00 0.16 0.36 0.00 -0.12 0.17 0.00 11 1 0.22 -0.06 0.00 -0.13 0.14 0.00 -0.39 -0.13 0.00 12 1 0.35 -0.40 0.00 -0.29 0.14 0.00 0.10 -0.29 0.00 25 26 27 A A A Frequencies -- 3174.3664 3183.8774 3183.9848 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4320 6.4957 6.4961 IR Inten -- 0.0004 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.02 0.01 0.00 -0.04 0.01 0.00 2 6 0.01 -0.03 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 3 6 0.02 0.02 0.00 0.02 0.02 0.00 -0.03 -0.03 0.00 4 6 -0.03 0.01 0.00 0.02 -0.01 0.00 0.04 -0.01 0.00 5 6 0.01 -0.03 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 6 6 0.02 0.02 0.00 -0.02 -0.02 0.00 0.03 0.03 0.00 7 1 0.39 -0.12 0.00 0.28 -0.09 0.00 0.47 -0.14 0.00 8 1 -0.09 0.40 0.00 -0.13 0.56 0.00 0.00 -0.01 0.00 9 1 -0.30 -0.28 0.00 -0.20 -0.19 0.00 0.37 0.34 0.00 10 1 0.39 -0.12 0.00 -0.28 0.09 0.00 -0.47 0.14 0.00 11 1 -0.09 0.40 0.00 0.13 -0.56 0.00 0.00 0.01 0.00 12 1 -0.30 -0.28 0.00 0.20 0.19 0.00 -0.37 -0.34 0.00 28 29 30 A A A Frequencies -- 3199.5393 3199.6471 3210.1768 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.6063 6.6067 6.6772 IR Inten -- 46.5648 46.5377 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.04 -0.01 0.00 0.04 -0.01 0.00 2 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 3 6 0.02 0.01 0.00 0.03 0.03 0.00 -0.03 -0.03 0.00 4 6 -0.03 0.00 0.00 0.04 -0.01 0.00 -0.04 0.01 0.00 5 6 -0.01 0.05 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 6 6 0.02 0.01 0.00 0.03 0.03 0.00 0.03 0.03 0.00 7 1 0.29 -0.08 0.00 -0.47 0.15 0.00 -0.39 0.12 0.00 8 1 0.13 -0.56 0.00 0.01 -0.01 0.00 -0.09 0.39 0.00 9 1 -0.21 -0.19 0.00 -0.37 -0.35 0.00 0.30 0.28 0.00 10 1 0.29 -0.08 0.00 -0.47 0.15 0.00 0.39 -0.12 0.00 11 1 0.13 -0.56 0.00 0.01 -0.01 0.00 0.09 -0.40 0.00 12 1 -0.20 -0.19 0.00 -0.37 -0.35 0.00 -0.30 -0.28 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 -- 317.12935 317.13829 634.26765 X 0.99935 0.03602 0.00000 Y -0.03602 0.99935 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27312 0.27311 0.13656 Rotational constants (GHZ): 5.69087 5.69071 2.84539 Zero-point vibrational energy 264180.2 (Joules/Mol) 63.14058 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 595.75 595.93 893.44 893.46 997.36 (Kelvin) 1033.46 1243.44 1243.49 1401.00 1401.10 1456.70 1464.49 1467.43 1534.29 1534.38 1696.68 1729.73 1729.74 1951.07 1985.86 2193.26 2193.33 2378.34 2378.49 4567.20 4580.88 4581.04 4603.42 4603.57 4618.72 Zero-point correction= 0.100621 (Hartree/Particle) Thermal correction to Energy= 0.105012 Thermal correction to Enthalpy= 0.105956 Thermal correction to Gibbs Free Energy= 0.073158 Sum of electronic and zero-point Energies= -232.157583 Sum of electronic and thermal Energies= -232.153192 Sum of electronic and thermal Enthalpies= -232.152248 Sum of electronic and thermal Free Energies= -232.185046 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.896 17.152 69.029 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.659 Vibrational 64.118 11.190 4.390 Vibration 1 0.778 1.440 0.912 Vibration 2 0.778 1.439 0.912 Q Log10(Q) Ln(Q) Total Bot 0.223687D-33 -33.650360 -77.482816 Total V=0 0.428500D+13 12.631951 29.086141 Vib (Bot) 0.912906D-46 -46.039574 -106.010037 Vib (Bot) 1 0.425971D+00 -0.370619 -0.853383 Vib (Bot) 2 0.425808D+00 -0.370787 -0.853768 Vib (V=0) 0.174878D+01 0.242736 0.558921 Vib (V=0) 1 0.115685D+01 0.063277 0.145701 Vib (V=0) 2 0.115674D+01 0.063237 0.145609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.904118D+05 4.956225 11.412130 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084930 -0.000050206 -0.000002508 2 6 -0.000088102 0.000053462 -0.000013961 3 6 0.000027748 0.000116170 0.000010750 4 6 -0.000032773 -0.000130551 -0.000000443 5 6 -0.000092433 -0.000011810 -0.000014940 6 6 0.000093420 0.000019276 0.000014775 7 1 -0.000186391 -0.000053395 0.000003523 8 1 -0.000031690 -0.000186801 0.000000222 9 1 0.000136081 -0.000144194 0.000002645 10 1 0.000184585 0.000073470 -0.000001217 11 1 0.000049727 0.000187433 0.000004347 12 1 -0.000145101 0.000127147 -0.000003191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187433 RMS 0.000091047 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 --- 0.01478 0.01478 0.02874 0.03252 0.05066 Eigenvalues --- 0.05066 0.05397 0.06385 0.06386 0.07741 Eigenvalues --- 0.07742 0.10399 0.10399 0.17884 0.19014 Eigenvalues --- 0.19053 0.19058 0.19735 0.28166 0.39420 Eigenvalues --- 0.39421 0.68076 0.68076 0.82070 0.95100 Eigenvalues --- 1.03820 1.11339 1.11347 1.29131 1.29153 Angle between quadratic step and forces= 38.04 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000001 -0.000013 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.52422 0.00008 0.00000 -0.00019 -0.00019 -2.52441 Y1 -0.76797 -0.00005 0.00000 -0.00015 -0.00015 -0.76812 Z1 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00002 X2 -0.59681 -0.00009 0.00000 -0.00018 -0.00018 -0.59700 Y2 -2.57001 0.00005 0.00000 -0.00026 -0.00026 -2.57027 Z2 0.00013 -0.00001 0.00000 -0.00014 -0.00015 -0.00002 X3 1.92716 0.00003 0.00000 0.00026 0.00026 1.92742 Y3 -1.80204 0.00012 0.00000 -0.00012 -0.00012 -1.80216 Z3 -0.00010 0.00001 0.00000 0.00009 0.00008 -0.00003 X4 2.52416 -0.00003 0.00000 0.00026 0.00026 2.52441 Y4 0.76818 -0.00013 0.00000 -0.00006 -0.00007 0.76811 Z4 0.00002 0.00000 0.00000 -0.00002 -0.00004 -0.00002 X5 0.59703 -0.00009 0.00000 -0.00004 -0.00003 0.59700 Y5 2.56995 -0.00001 0.00000 0.00032 0.00032 2.57027 Z5 0.00012 -0.00001 0.00000 -0.00012 -0.00014 -0.00002 X6 -1.92731 0.00009 0.00000 -0.00011 -0.00011 -1.92742 Y6 1.80189 0.00002 0.00000 0.00027 0.00027 1.80216 Z6 -0.00011 0.00001 0.00000 0.00010 0.00009 -0.00002 X7 -4.48765 -0.00019 0.00000 -0.00075 -0.00075 -4.48840 Y7 -1.36557 -0.00005 0.00000 -0.00016 -0.00015 -1.36572 Z7 -0.00012 0.00000 0.00000 0.00011 0.00010 -0.00002 X8 -1.06141 -0.00003 0.00000 -0.00004 -0.00005 -1.06146 Y8 -4.56911 -0.00019 0.00000 -0.00082 -0.00082 -4.56993 Z8 0.00015 0.00000 0.00000 -0.00016 -0.00017 -0.00003 X9 3.42648 0.00014 0.00000 0.00047 0.00046 3.42695 Y9 -3.20353 -0.00014 0.00000 -0.00069 -0.00070 -3.20423 Z9 -0.00028 0.00000 0.00000 0.00027 0.00025 -0.00003 X10 4.48773 0.00018 0.00000 0.00067 0.00068 4.48840 Y10 1.36529 0.00007 0.00000 0.00044 0.00043 1.36572 Z10 0.00002 0.00000 0.00000 -0.00003 -0.00004 -0.00002 X11 1.06116 0.00005 0.00000 0.00030 0.00031 1.06147 Y11 4.56915 0.00019 0.00000 0.00078 0.00078 4.56993 Z11 0.00003 0.00000 0.00000 -0.00003 -0.00005 -0.00002 X12 -3.42630 -0.00015 0.00000 -0.00065 -0.00065 -3.42695 Y12 3.20376 0.00013 0.00000 0.00047 0.00047 3.20423 Z12 -0.00011 0.00000 0.00000 0.00011 0.00009 -0.00002 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.000823 0.001800 YES RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-4.626098D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-105|Freq|RB3LYP|6-31G(d,p)|C6H6|GP316|24-Ma y-2018|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine||Benzene Optimisation Frequency||0,1|C,-1.335761,-0.406391,0.000 004|C,-0.31582,-1.359989,0.000067|C,1.01981,-0.9536,-0.000055|C,1.3357 26,0.406504,0.000008|C,0.315934,1.35996,0.000061|C,-1.019889,0.953518, -0.000057|H,-2.374763,-0.72263,-0.000065|H,-0.561676,-2.417868,0.00007 8|H,1.813217,-1.695237,-0.000148|H,2.374802,0.722479,0.000009|H,0.5615 41,2.41789,0.000015|H,-1.813119,1.695355,-0.000059||Version=EM64W-G09R evD.01|State=1-A|HF=-232.2582041|RMSD=9.041e-009|RMSF=9.105e-005|ZeroP oint=0.1006209|Thermal=0.1050117|Dipole=0.000004,-0.0000006,-0.0000407 |DipoleDeriv=0.113385,0.0549696,0.0000194,0.0549334,-0.0505663,-0.0000 018,0.0000543,-0.0000027,-0.1086351,-0.0571471,0.043514,-0.0000087,0.0 435018,0.120075,-0.0000244,-0.0000022,0.0000183,-0.1086356,0.0380135,- 0.0984919,-0.0000333,-0.0984408,0.024786,0.0000265,-0.0000166,0.000004 4,-0.1086337,0.113371,0.0549985,0.0000029,0.0549262,-0.0505584,0.00000 69,0.0000184,0.0000183,-0.1086353,-0.0571381,0.0435104,0.000005,0.0435 35,0.1200616,0.000004,-0.0000089,-0.0000835,-0.1086344,0.0380299,-0.09 84768,0.0000138,-0.0984607,0.0247766,-0.0000091,-0.0000491,0.000054,-0 .1086345,-0.1050233,-0.0493805,-0.0000061,-0.0493931,0.0421939,0.00000 24,-0.0000263,0.0000077,0.1086377,0.0481329,-0.0391079,0.0000049,-0.03 90794,-0.1110145,0.0000111,0.,-0.0000283,0.1086321,-0.0373843,0.088455 4,0.0000148,0.088427,-0.0254508,-0.0000111,0.0000045,0.0000057,0.10863 43,-0.1050422,-0.0493731,0.000001,-0.0493343,0.0422158,-0.0000043,0.00 0004,-0.0000124,0.1086381,0.0481491,-0.0390515,-0.0000037,-0.0390709,- 0.1110289,-0.0000067,0.0000025,0.0000455,0.1086321,-0.0373464,0.088433 9,-0.00001,0.0884559,-0.0254902,0.0000064,0.0000193,-0.000027,0.108634 3|Polar=71.7629517,0.0000504,71.7621818,-0.0000043,0.0000317,21.423321 |PG=C01 [X(C6H6)]|NImag=0||0.73737242,0.02036332,0.67742688,0.00002859 ,-0.00001941,0.13222770,-0.24193068,0.07220199,-0.00001355,0.67504096, 0.13922718,-0.22768801,0.00001103,0.01616275,0.73974913,-0.00000961,0. 00000797,-0.06137453,-0.00001790,-0.00001874,0.13221460,-0.05121271,0. 05198128,0.00000233,-0.32325662,-0.09265717,0.00002620,0.71017688,0.00 228356,0.05930208,-0.00000072,-0.02564024,-0.14683412,0.00000607,-0.03 608791,0.70468535,-0.00000090,0.00000074,0.00781945,0.00002860,0.00000 624,-0.06134535,-0.00004537,0.00002472,0.13222634,-0.00710939,0.019027 46,-0.00000074,0.00817944,-0.03657500,-0.00000173,-0.13974426,-0.08022 559,-0.00000026,0.73766901,0.01902277,-0.06383204,0.00000203,-0.086276 78,-0.00008343,-0.00000027,-0.01319282,-0.32987239,-0.00001508,0.01994 532,0.67715655,0.00000059,-0.00000210,-0.00822416,0.00000065,0.0000029 8,0.00782028,-0.00000109,-0.00001552,-0.06140251,-0.00000818,0.0000246 2,0.13222523,0.00817512,-0.08627721,0.00000049,-0.06612413,0.01504904, 0.00000112,0.05517728,0.05913779,-0.00000148,-0.24218491,0.07245955,0. 00000967,0.67483025,-0.03657544,-0.00007932,-0.00000370,0.01505367,-0. 00481996,-0.00000016,0.00943305,-0.04711291,-0.00000183,0.13947878,-0. 22790753,-0.00000850,0.01571498,0.73998551,0.00000236,-0.00000082,0.00 782024,-0.00000105,0.00000048,-0.00822889,-0.00000021,-0.00000156,0.00 782598,0.00000672,-0.00000490,-0.06133689,0.00001477,0.00000193,0.1322 1204,-0.13975128,-0.01330618,0.00000002,0.05517487,0.00943623,-0.00000 090,-0.03321507,-0.03406423,0.00000066,-0.05121464,0.05197798,-0.00000 177,-0.32282079,-0.09252174,-0.00002339,0.70967397,-0.08033129,-0.3303 2474,0.00001293,0.05914081,-0.04711005,0.00000090,-0.03406848,-0.03772 829,0.00000078,0.00228000,0.05930372,0.00000211,-0.02549825,-0.1468092 8,-0.00000511,-0.03611333,0.70517226,0.00000074,0.00001158,-0.06136527 ,-0.00000012,0.00000147,0.00782582,-0.00000078,-0.00000071,-0.00821699 ,0.00000114,0.00000098,0.00781949,-0.00002449,-0.00000649,-0.06138185, 0.00002553,-0.00000643,0.13222787,-0.31460968,-0.07750655,-0.00001758, -0.01744017,-0.00984504,-0.00000054,-0.00117645,0.00434245,-0.00000072 ,0.00060361,0.00059643,0.00000003,0.00175764,-0.00127135,-0.00000055,- 0.00316098,0.00059209,-0.00000033,0.33356286,-0.07750667,-0.08355639,- 0.00000242,0.02188769,0.01063307,0.00000052,0.00310039,-0.00281911,0.0 0000037,0.00059667,-0.00117710,0.,-0.00002999,-0.00575049,0.00000078,- 0.03114114,-0.00364834,-0.00000174,0.08369278,0.08406301,-0.00002030,- 0.00000233,-0.03591588,0.00000075,-0.00000204,0.00257677,-0.00000092,- 0.00000032,0.00712378,-0.00000034,0.00000141,-0.00040075,0.00000085,0. 00000039,0.00712930,0.00000133,-0.00000036,0.00257979,0.00001870,0.000 00340,0.02547430,0.00970062,0.02371539,-0.00000018,-0.07421385,-0.0613 3766,0.00000225,-0.00160044,-0.03103546,-0.00000042,-0.00562917,-0.000 52713,0.00000091,-0.00124936,0.00047230,-0.00000001,-0.00331107,0.0029 5612,0.00000004,0.00096012,-0.00046944,-0.00000006,0.07397678,-0.00801 902,-0.01651241,-0.00000008,-0.06133480,-0.32390869,0.00000365,0.00069 695,-0.00520574,-0.00000026,-0.00176808,0.00163600,0.00000036,0.000472 34,0.00067628,-0.00000006,0.00419712,-0.00068775,0.00000037,0.00021148 ,0.00094305,-0.00000009,0.06623103,0.34361200,-0.00000036,0.00000182,0 .00257879,0.00000222,0.00000036,-0.03591889,-0.00000052,0.00000201,0.0 0258092,0.00000148,0.00000019,0.00713024,0.00000067,-0.00000078,-0.000 40089,-0.00000155,-0.00000031,0.00712374,0.00000041,-0.00000009,-0.003 95516,-0.00000196,-0.00000388,0.02547335,-0.00443779,-0.00354640,0.000 00118,-0.01675159,0.02329097,0.00000126,-0.20845994,0.13880995,0.00001 954,0.00882833,-0.00672056,-0.00000069,0.00081404,-0.00195185,0.000000 71,-0.00021420,-0.00106753,-0.00000006,-0.00101800,0.00120516,-0.00000 016,0.00105952,-0.00026874,-0.00000049,0.21893390,-0.00230446,0.000444 36,-0.00000026,-0.00844281,0.00994591,0.00000063,0.13881053,-0.1897195 1,-0.00001645,0.02501368,-0.01563976,-0.00000177,-0.00319294,-0.004810 24,-0.00000055,-0.00107015,-0.00035999,0.00000006,-0.00051039,0.000397 08,-0.00000019,0.00041326,0.00084406,0.00000026,-0.14989042,0.19870770 ,0.00000105,0.00000069,0.00712984,0.00000058,-0.00000230,0.00257846,0. 00001923,-0.00001550,-0.03591952,0.00000103,-0.00000120,0.00257899,-0. 00000129,-0.00000042,0.00712337,0.00000003,0.00000095,-0.00040053,0.00 000015,-0.00000033,0.00032852,-0.00000026,-0.00000009,-0.00396051,-0.0 0002074,0.00001798,0.02547762,0.00060340,0.00059626,0.,0.00175652,-0.0 0127239,0.,-0.00316470,0.00059252,0.00000010,-0.31465950,-0.07745507,0 .00000103,-0.01743700,-0.00984317,-0.00000014,-0.00117389,0.00434158,0 .00000033,-0.00005693,-0.00008948,-0.00000002,-0.00025786,0.00007111,0 .,0.00083600,-0.00028335,-0.00000004,0.33361167,0.00059746,-0.00117692 ,0.,-0.00003123,-0.00575262,-0.00000080,-0.03114242,-0.00364948,0.0000 0086,-0.07745146,-0.08351793,-0.00000249,0.02188854,0.01063469,0.00000 013,0.00309939,-0.00281834,-0.00000064,-0.00008932,0.00020973,0.000000 07,-0.00164442,-0.00036350,0.00000030,0.00039780,0.00106866,0.00000028 ,0.08364069,0.08402551,0.00000052,-0.00000151,-0.00040075,-0.00000124, -0.00000043,0.00712314,-0.00000014,0.00000207,0.00257837,0.00000095,-0 .00000394,-0.03591437,0.00000041,0.00000148,0.00257839,0.00000089,0.00 000038,0.00713002,0.00000011,-0.00000006,-0.00130882,-0.00000016,0.000 00001,0.00032858,-0.00000045,0.00000026,-0.00395599,-0.00000096,0.0000 0183,0.02547269,-0.00563118,-0.00052843,-0.00000097,-0.00124921,0.0004 7311,0.00000001,-0.00331016,0.00295511,0.00000020,0.00970210,0.0237165 1,-0.00000034,-0.07418504,-0.06128203,0.00000082,-0.00160136,-0.031036 02,0.00000107,-0.00025777,-0.00164441,0.00000008,0.00022054,-0.0000707 3,0.00000004,0.00034411,0.00129698,0.00000019,0.00096022,-0.00047027,- 0.00000005,0.07394856,-0.00176909,0.00163475,0.00000009,0.00047226,0.0 0067610,0.00000003,0.00419625,-0.00068550,-0.00000003,-0.00801738,-0.0 1651008,0.00000056,-0.06128203,-0.32394969,0.00000996,0.00069765,-0.00 520892,0.00000047,0.00007112,-0.00036355,0.00000005,-0.00007088,-0.000 06784,-0.00000003,-0.00041861,-0.00096545,-0.00000006,0.00021159,0.000 94316,-0.00000017,0.06617759,0.34365275,-0.00000137,0.00000006,0.00712 406,-0.00000062,0.00000058,-0.00040091,0.00000141,0.00000039,0.0071300 7,0.00000096,-0.00000291,0.00258085,0.00000174,0.00001567,-0.03591749, -0.00000087,-0.00000312,0.00257920,-0.00000007,-0.00000019,0.00032860, -0.00000005,-0.00000005,-0.00130868,0.00000007,-0.00000006,0.00032849, -0.00000011,0.00000023,-0.00395978,-0.00000130,-0.00001066,0.02547159, 0.00883114,-0.00672092,0.00000042,0.00081445,-0.00195202,-0.00000016,- 0.00021381,-0.00106796,0.00000006,-0.00444062,-0.00354621,-0.00000081, -0.01675310,0.02329281,-0.00000003,-0.20838556,0.13880430,-0.00000307, 0.00083575,0.00039843,0.00000008,0.00034416,-0.00041867,0.00000006,0.0 0006561,0.00016009,0.00000006,-0.00101793,0.00120524,0.00000011,0.0010 5917,-0.00026846,0.00000021,0.21886074,0.02501167,-0.01563824,0.000000 53,-0.00319331,-0.00480733,0.00000019,-0.00106964,-0.00036037,-0.00000 006,-0.00230440,0.00044400,-0.00000026,-0.00844182,0.00994296,-0.00000 027,0.13880839,-0.18978027,0.00000107,-0.00028370,0.00106904,0.,0.0012 9689,-0.00096547,0.00000015,0.00016024,0.00008717,-0.00000001,-0.00051 030,0.00039703,0.00000006,0.00041260,0.00084426,0.00000008,-0.14988663 ,0.19876723,-0.00000132,0.00000331,0.00258052,0.00000168,0.00000036,0. 00712950,-0.00000014,-0.00000092,-0.00040053,-0.00000103,-0.00000094,0 .00712359,-0.00000244,0.00000241,0.00257669,0.00000001,-0.00000270,-0. 03592128,0.00000039,-0.00000024,-0.00396044,-0.00000011,0.00000011,0.0 0032851,-0.00000015,0.00000008,-0.00130873,-0.00000019,0.00000023,0.00 032853,0.00000025,-0.00000020,-0.00395601,0.00000306,-0.00000149,0.025 47964||-0.00008493,0.00005021,0.00000251,0.00008810,-0.00005346,0.0000 1396,-0.00002775,-0.00011617,-0.00001075,0.00003277,0.00013055,0.00000 044,0.00009243,0.00001181,0.00001494,-0.00009342,-0.00001928,-0.000014 77,0.00018639,0.00005340,-0.00000352,0.00003169,0.00018680,-0.00000022 ,-0.00013608,0.00014419,-0.00000264,-0.00018458,-0.00007347,0.00000122 ,-0.00004973,-0.00018743,-0.00000435,0.00014510,-0.00012715,0.00000319 |||@ THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 0 days 0 hours 2 minutes 27.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 15:47:09 2018.