Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4840. 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 04-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\nt814\Desktop\InorgComp\Part 2\nt814_benzene_frequ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultraf ine ---------------------------------------------------------------------- 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=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------ Benzene freq ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.39447 1.50754 0. C 0.00069 1.50754 0. C 0.69823 2.71529 0. C 0.00057 3.9238 -0.0012 C -1.39425 3.92372 -0.00168 C -2.09185 2.71551 -0.00068 H -1.94423 0.55522 0.00045 H 0.5502 0.55502 0.00132 H 1.79791 2.71537 0.00063 H 0.55077 4.87594 -0.00126 H -1.94438 4.876 -0.00263 H -3.19146 2.7157 -0.00086 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 -1.394472 1.507538 0.000000 2 6 0 0.000688 1.507538 0.000000 3 6 0 0.698226 2.715289 0.000000 4 6 0 0.000572 3.923798 -0.001199 5 6 0 -1.394253 3.923720 -0.001678 6 6 0 -2.091854 2.715514 -0.000682 7 1 0 -1.944231 0.555221 0.000450 8 1 0 0.550196 0.555025 0.001315 9 1 0 1.797906 2.715369 0.000634 10 1 0 0.550772 4.875941 -0.001258 11 1 0 -1.944375 4.876001 -0.002631 12 1 0 -3.191458 2.715697 -0.000862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 3.889745 3.413024 2.165678 1.099680 2.165606 11 H 3.413055 3.889707 3.413506 2.165528 1.099761 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.889760 4.320860 2.494768 0.000000 10 H 3.413344 4.989355 4.320917 2.494678 0.000000 11 H 2.165516 4.320781 4.989362 4.321228 2.495147 12 H 1.099604 2.494641 4.320704 4.989364 4.320988 11 12 11 H 0.000000 12 H 2.494420 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 -0.176717 -1.383752 0.000005 2 6 0 1.110106 -0.844719 -0.000364 3 6 0 1.286853 0.538749 0.000194 4 6 0 0.176454 1.383870 -0.000075 5 6 0 -1.110031 0.844894 -0.000185 6 6 0 -1.286660 -0.539018 0.000252 7 1 0 -0.315850 -2.474525 0.000015 8 1 0 1.984957 -1.510960 0.000218 9 1 0 2.301110 0.963694 0.000537 10 1 0 0.316060 2.474652 0.000306 11 1 0 -1.985358 1.510684 -0.000405 12 1 0 -2.300948 -0.963691 0.000364 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6865650 5.6862639 2.8432074 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 203.0307482098 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) = -232.257529420 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0105 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 0.10785270D+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= 8.71D+01 4.79D+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 9.31D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.05D-01 8.94D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.21D-04 2.01D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 5.72D-08 4.85D-05. 24 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 2.13D-11 8.72D-07. 4 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 6.87D-15 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.45D-15 Solved reduced A of dimension 208 with 39 vectors. Isotropic polarizability for W= 0.000000 55.55 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 -- -10.18956 -10.18929 -10.18929 -10.18874 -10.18873 Alpha occ. eigenvalues -- -10.18847 -0.84760 -0.73971 -0.73968 -0.59596 Alpha occ. eigenvalues -- -0.59592 -0.51587 -0.45422 -0.43943 -0.41518 Alpha occ. eigenvalues -- -0.41516 -0.36088 -0.33865 -0.33858 -0.24752 Alpha occ. eigenvalues -- -0.24749 Alpha virt. eigenvalues -- 0.00263 0.00268 0.08634 0.14124 0.14126 Alpha virt. eigenvalues -- 0.16237 0.17955 0.17957 0.18678 0.29985 Alpha virt. eigenvalues -- 0.29990 0.31903 0.31911 0.46638 0.52632 Alpha virt. eigenvalues -- 0.54779 0.55100 0.56220 0.59294 0.60075 Alpha virt. eigenvalues -- 0.60077 0.60078 0.60087 0.62381 0.62384 Alpha virt. eigenvalues -- 0.66652 0.66653 0.74180 0.81174 0.81175 Alpha virt. eigenvalues -- 0.82131 0.83689 0.83693 0.91674 0.93739 Alpha virt. eigenvalues -- 0.93747 0.95809 1.08052 1.08056 1.12986 Alpha virt. eigenvalues -- 1.12991 1.20096 1.26111 1.30052 1.40786 Alpha virt. eigenvalues -- 1.40786 1.42579 1.42584 1.42911 1.42917 Alpha virt. eigenvalues -- 1.74099 1.76077 1.80538 1.87578 1.90670 Alpha virt. eigenvalues -- 1.90674 1.97189 1.97195 1.97920 1.97926 Alpha virt. eigenvalues -- 2.02762 2.07656 2.07664 2.29598 2.29613 Alpha virt. eigenvalues -- 2.34416 2.34426 2.35487 2.39938 2.40316 Alpha virt. eigenvalues -- 2.40330 2.44633 2.44640 2.48721 2.48732 Alpha virt. eigenvalues -- 2.50794 2.58529 2.58532 2.60303 2.65982 Alpha virt. eigenvalues -- 2.75511 2.80092 2.80098 3.03107 3.03117 Alpha virt. eigenvalues -- 3.18483 3.20473 3.21851 3.21860 3.37152 Alpha virt. eigenvalues -- 3.48283 3.48286 3.93324 4.13212 4.16286 Alpha virt. eigenvalues -- 4.16291 4.43750 4.43752 4.82376 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.804135 0.549906 -0.036556 -0.040333 -0.036557 0.550222 2 C 0.549906 4.804062 0.550256 -0.036548 -0.040330 -0.036550 3 C -0.036556 0.550256 4.804236 0.549784 -0.036547 -0.040326 4 C -0.040333 -0.036548 0.549784 4.804309 0.550211 -0.036550 5 C -0.036557 -0.040330 -0.036547 0.550211 4.804142 0.549899 6 C 0.550222 -0.036550 -0.040326 -0.036550 0.549899 4.804117 7 H 0.366791 -0.041294 0.004699 0.000582 0.004699 -0.041299 8 H -0.041301 0.366785 -0.041303 0.004698 0.000583 0.004699 9 H 0.004697 -0.041286 0.366785 -0.041286 0.004694 0.000582 10 H 0.000583 0.004696 -0.041288 0.366780 -0.041278 0.004695 11 H 0.004698 0.000582 0.004694 -0.041292 0.366776 -0.041292 12 H -0.041296 0.004699 0.000582 0.004698 -0.041298 0.366792 7 8 9 10 11 12 1 C 0.366791 -0.041301 0.004697 0.000583 0.004698 -0.041296 2 C -0.041294 0.366785 -0.041286 0.004696 0.000582 0.004699 3 C 0.004699 -0.041303 0.366785 -0.041288 0.004694 0.000582 4 C 0.000582 0.004698 -0.041286 0.366780 -0.041292 0.004698 5 C 0.004699 0.000583 0.004694 -0.041278 0.366776 -0.041298 6 C -0.041299 0.004699 0.000582 0.004695 -0.041292 0.366792 7 H 0.633831 -0.006332 -0.000180 0.000015 -0.000180 -0.006332 8 H -0.006332 0.633863 -0.006334 -0.000180 0.000015 -0.000180 9 H -0.000180 -0.006334 0.633800 -0.006321 -0.000180 0.000015 10 H 0.000015 -0.000180 -0.006321 0.633792 -0.006327 -0.000180 11 H -0.000180 0.000015 -0.000180 -0.006327 0.633842 -0.006332 12 H -0.006332 -0.000180 0.000015 -0.000180 -0.006332 0.633831 Mulliken charges: 1 1 C -0.084989 2 C -0.084977 3 C -0.085014 4 C -0.085052 5 C -0.084993 6 C -0.084989 7 H 0.085001 8 H 0.084988 9 H 0.085013 10 H 0.085014 11 H 0.084997 12 H 0.085001 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000012 2 C 0.000011 3 C -0.000001 4 C -0.000038 5 C 0.000004 6 C 0.000013 APT charges: 1 1 C -0.012542 2 C -0.012390 3 C -0.012474 4 C -0.012534 5 C -0.012361 6 C -0.012488 7 H 0.012481 8 H 0.012433 9 H 0.012482 10 H 0.012489 11 H 0.012427 12 H 0.012476 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000061 2 C 0.000043 3 C 0.000008 4 C -0.000045 5 C 0.000066 6 C -0.000011 Electronic spatial extent (au): = 459.1156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0006 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5323 YY= -31.5326 ZZ= -38.6019 XY= 0.0010 XZ= 0.0015 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3566 YY= 2.3563 ZZ= -4.7130 XY= 0.0010 XZ= 0.0015 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0039 YYY= -0.0029 ZZZ= 0.0008 XYY= 0.0042 XXY= 0.0018 XXZ= 0.0032 XZZ= -0.0002 YZZ= -0.0011 YYZ= 0.0024 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -271.8262 YYYY= -271.8133 ZZZZ= -39.9819 XXXY= 0.0041 XXXZ= 0.0078 YYYX= 0.0063 YYYZ= 0.0024 ZZZX= 0.0014 ZZZY= 0.0000 XXYY= -90.6083 XXZZ= -60.7751 YYZZ= -60.7730 XXYZ= -0.0027 YYXZ= 0.0040 ZZXY= 0.0002 N-N= 2.030307482098D+02 E-N=-9.433547626509D+02 KE= 2.298533249832D+02 Exact polarizability: 72.577 0.001 72.575 0.001 0.000 21.487 Approx polarizability: 120.152 0.005 120.154 -0.003 0.000 32.106 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Benzene freq Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99908 -10.04179 2 C 1 S Val( 2S) 0.96451 -0.16774 3 C 1 S Ryd( 3S) 0.00061 1.20514 4 C 1 S Ryd( 4S) 0.00003 4.05075 5 C 1 px Val( 2p) 1.06703 -0.03055 6 C 1 px Ryd( 3p) 0.00450 0.70264 7 C 1 py Val( 2p) 1.19745 -0.05261 8 C 1 py Ryd( 3p) 0.00531 1.11591 9 C 1 pz Val( 2p) 0.99847 -0.09709 10 C 1 pz Ryd( 3p) 0.00057 0.62579 11 C 1 dxy Ryd( 3d) 0.00063 2.45995 12 C 1 dxz Ryd( 3d) 0.00051 1.95220 13 C 1 dyz Ryd( 3d) 0.00032 1.90257 14 C 1 dx2y2 Ryd( 3d) 0.00075 2.56439 15 C 1 dz2 Ryd( 3d) 0.00037 2.35310 16 C 2 S Cor( 1S) 1.99908 -10.04177 17 C 2 S Val( 2S) 0.96448 -0.16772 18 C 2 S Ryd( 3S) 0.00061 1.20513 19 C 2 S Ryd( 4S) 0.00003 4.05075 20 C 2 px Val( 2p) 1.15012 -0.04462 21 C 2 px Ryd( 3p) 0.00502 0.96603 22 C 2 py Val( 2p) 1.11445 -0.03858 23 C 2 py Ryd( 3p) 0.00480 0.85256 24 C 2 pz Val( 2p) 0.99848 -0.09709 25 C 2 pz Ryd( 3p) 0.00057 0.62580 26 C 2 dxy Ryd( 3d) 0.00074 2.56355 27 C 2 dxz Ryd( 3d) 0.00039 1.92044 28 C 2 dyz Ryd( 3d) 0.00044 1.93437 29 C 2 dx2y2 Ryd( 3d) 0.00063 2.46084 30 C 2 dz2 Ryd( 3d) 0.00037 2.35309 31 C 3 S Cor( 1S) 1.99908 -10.04184 32 C 3 S Val( 2S) 0.96456 -0.16781 33 C 3 S Ryd( 3S) 0.00061 1.20484 34 C 3 S Ryd( 4S) 0.00003 4.05107 35 C 3 px Val( 2p) 1.17941 -0.04960 36 C 3 px Ryd( 3p) 0.00520 1.05900 37 C 3 py Val( 2p) 1.08504 -0.03362 38 C 3 py Ryd( 3p) 0.00461 0.75946 39 C 3 pz Val( 2p) 0.99848 -0.09710 40 C 3 pz Ryd( 3p) 0.00057 0.62579 41 C 3 dxy Ryd( 3d) 0.00069 2.51302 42 C 3 dxz Ryd( 3d) 0.00035 1.90921 43 C 3 dyz Ryd( 3d) 0.00049 1.94545 44 C 3 dx2y2 Ryd( 3d) 0.00069 2.51103 45 C 3 dz2 Ryd( 3d) 0.00037 2.35302 46 C 4 S Cor( 1S) 1.99908 -10.04187 47 C 4 S Val( 2S) 0.96459 -0.16784 48 C 4 S Ryd( 3S) 0.00061 1.20474 49 C 4 S Ryd( 4S) 0.00003 4.05119 50 C 4 px Val( 2p) 1.06703 -0.03059 51 C 4 px Ryd( 3p) 0.00450 0.70266 52 C 4 py Val( 2p) 1.19738 -0.05263 53 C 4 py Ryd( 3p) 0.00531 1.11580 54 C 4 pz Val( 2p) 0.99847 -0.09711 55 C 4 pz Ryd( 3p) 0.00057 0.62580 56 C 4 dxy Ryd( 3d) 0.00063 2.45988 57 C 4 dxz Ryd( 3d) 0.00051 1.95215 58 C 4 dyz Ryd( 3d) 0.00032 1.90245 59 C 4 dx2y2 Ryd( 3d) 0.00075 2.56403 60 C 4 dz2 Ryd( 3d) 0.00037 2.35297 61 C 5 S Cor( 1S) 1.99908 -10.04181 62 C 5 S Val( 2S) 0.96452 -0.16777 63 C 5 S Ryd( 3S) 0.00061 1.20495 64 C 5 S Ryd( 4S) 0.00003 4.05097 65 C 5 px Val( 2p) 1.15029 -0.04467 66 C 5 px Ryd( 3p) 0.00502 0.96629 67 C 5 py Val( 2p) 1.11424 -0.03857 68 C 5 py Ryd( 3p) 0.00480 0.85223 69 C 5 pz Val( 2p) 0.99849 -0.09710 70 C 5 pz Ryd( 3p) 0.00057 0.62579 71 C 5 dxy Ryd( 3d) 0.00074 2.56324 72 C 5 dxz Ryd( 3d) 0.00039 1.92060 73 C 5 dyz Ryd( 3d) 0.00044 1.93412 74 C 5 dx2y2 Ryd( 3d) 0.00063 2.46089 75 C 5 dz2 Ryd( 3d) 0.00037 2.35304 76 C 6 S Cor( 1S) 1.99908 -10.04178 77 C 6 S Val( 2S) 0.96450 -0.16774 78 C 6 S Ryd( 3S) 0.00061 1.20510 79 C 6 S Ryd( 4S) 0.00003 4.05077 80 C 6 px Val( 2p) 1.17954 -0.04958 81 C 6 px Ryd( 3p) 0.00520 1.05907 82 C 6 py Val( 2p) 1.08497 -0.03360 83 C 6 py Ryd( 3p) 0.00461 0.75948 84 C 6 pz Val( 2p) 0.99847 -0.09709 85 C 6 pz Ryd( 3p) 0.00057 0.62579 86 C 6 dxy Ryd( 3d) 0.00069 2.51305 87 C 6 dxz Ryd( 3d) 0.00035 1.90945 88 C 6 dyz Ryd( 3d) 0.00049 1.94533 89 C 6 dx2y2 Ryd( 3d) 0.00069 2.51130 90 C 6 dz2 Ryd( 3d) 0.00037 2.35309 91 H 7 S Val( 1S) 0.75841 0.08766 92 H 7 S Ryd( 2S) 0.00082 0.57905 93 H 7 px Ryd( 2p) 0.00007 2.54102 94 H 7 py Ryd( 2p) 0.00041 2.99543 95 H 7 pz Ryd( 2p) 0.00012 2.22914 96 H 8 S Val( 1S) 0.75841 0.08763 97 H 8 S Ryd( 2S) 0.00082 0.57910 98 H 8 px Ryd( 2p) 0.00029 2.83058 99 H 8 py Ryd( 2p) 0.00019 2.70579 100 H 8 pz Ryd( 2p) 0.00012 2.22912 101 H 9 S Val( 1S) 0.75840 0.08761 102 H 9 S Ryd( 2S) 0.00082 0.57907 103 H 9 px Ryd( 2p) 0.00037 2.93272 104 H 9 py Ryd( 2p) 0.00011 2.60350 105 H 9 pz Ryd( 2p) 0.00012 2.22909 106 H 10 S Val( 1S) 0.75840 0.08762 107 H 10 S Ryd( 2S) 0.00082 0.57907 108 H 10 px Ryd( 2p) 0.00007 2.54096 109 H 10 py Ryd( 2p) 0.00041 2.99523 110 H 10 pz Ryd( 2p) 0.00012 2.22909 111 H 11 S Val( 1S) 0.75840 0.08755 112 H 11 S Ryd( 2S) 0.00082 0.57915 113 H 11 px Ryd( 2p) 0.00029 2.83068 114 H 11 py Ryd( 2p) 0.00019 2.70539 115 H 11 pz Ryd( 2p) 0.00012 2.22906 116 H 12 S Val( 1S) 0.75841 0.08767 117 H 12 S Ryd( 2S) 0.00082 0.57905 118 H 12 px Ryd( 2p) 0.00037 2.93294 119 H 12 py Ryd( 2p) 0.00011 2.60353 120 H 12 pz Ryd( 2p) 0.00012 2.22914 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24014 1.99908 4.22747 0.01360 6.24014 C 2 -0.24021 1.99908 4.22753 0.01360 6.24021 C 3 -0.24016 1.99908 4.22749 0.01360 6.24016 C 4 -0.24015 1.99908 4.22747 0.01360 6.24015 C 5 -0.24022 1.99908 4.22754 0.01360 6.24022 C 6 -0.24016 1.99908 4.22748 0.01360 6.24016 H 7 0.24017 0.00000 0.75841 0.00142 0.75983 H 8 0.24017 0.00000 0.75841 0.00142 0.75983 H 9 0.24018 0.00000 0.75840 0.00142 0.75982 H 10 0.24018 0.00000 0.75840 0.00142 0.75982 H 11 0.24018 0.00000 0.75840 0.00142 0.75982 H 12 0.24017 0.00000 0.75841 0.00142 0.75983 ======================================================================= * Total * 0.00000 11.99446 29.91541 0.09012 42.00000 Natural Population -------------------------------------------------------- Core 11.99446 ( 99.9539% of 12) Valence 29.91541 ( 99.7180% of 30) Natural Minimal Basis 41.90988 ( 99.7854% of 42) Natural Rydberg Basis 0.09012 ( 0.2146% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 2 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 5 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.26)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.76) H 9 1S( 0.76) H 10 1S( 0.76) H 11 1S( 0.76) H 12 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 38.77297 3.22703 6 12 0 3 3 3 0.44 2(2) 1.90 38.77297 3.22703 6 12 0 3 3 3 0.44 3(1) 1.80 38.77297 3.22703 6 12 0 3 3 3 0.44 4(2) 1.80 38.77297 3.22703 6 12 0 3 3 3 0.44 5(1) 1.70 38.77297 3.22703 6 12 0 3 3 3 0.44 6(2) 1.70 38.77297 3.22703 6 12 0 3 3 3 0.44 7(1) 1.60 40.77276 1.22724 6 15 0 0 0 3 0.44 8(2) 1.60 40.10538 1.89462 6 14 0 1 1 3 0.44 9(3) 1.60 40.77276 1.22724 6 15 0 0 0 3 0.44 10(1) 1.50 40.77276 1.22724 6 15 0 0 0 3 0.44 11(2) 1.50 40.10538 1.89462 6 14 0 1 1 3 0.44 12(3) 1.50 40.77276 1.22724 6 15 0 0 0 3 0.44 13(1) 1.60 40.77276 1.22724 6 15 0 0 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99448 ( 99.954% of 12) Valence Lewis 28.77828 ( 95.928% of 30) ================== ============================ Total Lewis 40.77276 ( 97.078% of 42) ----------------------------------------------------- Valence non-Lewis 1.16681 ( 2.778% of 42) Rydberg non-Lewis 0.06043 ( 0.144% of 42) ================== ============================ Total non-Lewis 1.22724 ( 2.922% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98071) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 0.5947 -0.0084 0.0006 0.7489 0.0281 0.2892 -0.0231 -0.0003 0.0000 0.0130 0.0000 0.0000 0.0105 -0.0110 ( 50.00%) 0.7071* C 2 s( 35.37%)p 1.83( 64.59%)d 0.00( 0.04%) -0.0001 0.5947 -0.0084 0.0006 -0.7315 -0.0033 -0.3309 -0.0362 0.0000 0.0000 0.0107 0.0000 0.0000 0.0128 -0.0110 2. (1.98073) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.39%)p 1.82( 64.57%)d 0.00( 0.04%) -0.0001 0.5948 -0.0084 0.0006 -0.6523 -0.0330 0.4679 -0.0153 0.0002 0.0000 -0.0165 0.0000 0.0000 0.0029 -0.0110 ( 50.00%) 0.7071* C 6 s( 35.39%)p 1.82( 64.57%)d 0.00( 0.04%) -0.0001 0.5948 -0.0084 0.0006 0.6248 -0.0059 -0.5040 -0.0359 -0.0001 0.0000 -0.0156 0.0000 0.0000 0.0060 -0.0110 3. (1.66552) BD ( 2) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0001 0.0000 0.0000 0.0004 0.0000 0.0001 0.0000 0.9997 -0.0122 0.0000 -0.0074 0.0185 0.0000 0.0000 ( 50.00%) 0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.9997 -0.0122 0.0000 0.0198 -0.0022 0.0000 0.0000 4. (1.98287) BD ( 1) C 1 - H 7 ( 62.13%) 0.7882* C 1 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) 0.0003 -0.5403 -0.0136 0.0009 0.1064 -0.0021 0.8342 -0.0168 -0.0001 0.0000 -0.0041 0.0000 0.0000 0.0159 0.0104 ( 37.87%) 0.6154* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0029 -0.0226 0.0000 5. (1.98074) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.40%)p 1.82( 64.56%)d 0.00( 0.04%) -0.0001 0.5949 -0.0084 0.0006 0.1241 0.0341 0.7930 0.0128 0.0002 0.0000 0.0026 0.0000 0.0000 -0.0165 -0.0110 ( 50.00%) 0.7071* C 3 s( 35.40%)p 1.82( 64.56%)d 0.00( 0.04%) -0.0001 0.5949 -0.0084 0.0006 -0.0792 0.0297 -0.7988 -0.0210 -0.0004 0.0000 0.0058 0.0000 0.0000 -0.0157 -0.0110 6. (1.66561) BD ( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.9997 -0.0122 0.0000 -0.0080 0.0182 0.0000 0.0000 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0002 0.0000 0.0000 -0.0003 0.0000 -0.0003 0.0000 0.9997 -0.0122 0.0000 -0.0123 -0.0156 0.0000 0.0000 7. (1.98286) BD ( 1) C 2 - H 8 ( 62.13%) 0.7882* C 2 s( 29.21%)p 2.42( 70.76%)d 0.00( 0.04%) -0.0003 0.5403 0.0136 -0.0009 0.6691 -0.0135 -0.5095 0.0103 0.0003 0.0000 -0.0159 0.0000 0.0000 0.0044 -0.0104 ( 37.87%) 0.6154* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 -0.0182 0.0138 0.0000 8. (1.98071) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.37%)p 1.83( 64.59%)d 0.00( 0.04%) -0.0001 0.5946 -0.0083 0.0006 -0.6249 0.0060 0.5041 0.0359 -0.0001 0.0000 -0.0156 0.0000 0.0000 0.0060 -0.0110 ( 50.00%) 0.7071* C 4 s( 35.37%)p 1.83( 64.59%)d 0.00( 0.04%) -0.0001 0.5946 -0.0083 0.0006 0.6523 0.0330 -0.4680 0.0153 0.0002 0.0000 -0.0165 0.0000 0.0000 0.0029 -0.0110 9. (1.98288) BD ( 1) C 3 - H 9 ( 62.13%) 0.7882* C 3 s( 29.22%)p 2.42( 70.75%)d 0.00( 0.04%) -0.0003 0.5403 0.0136 -0.0009 0.7756 -0.0156 0.3250 -0.0065 0.0002 0.0000 0.0117 0.0000 0.0000 0.0116 -0.0104 ( 37.87%) 0.6154* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 -0.0211 -0.0088 0.0000 10. (1.98074) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.40%)p 1.82( 64.56%)d 0.00( 0.04%) -0.0001 0.5949 -0.0084 0.0006 -0.7488 -0.0282 -0.2891 0.0231 -0.0002 0.0000 0.0130 0.0000 0.0000 0.0105 -0.0110 ( 50.00%) 0.7071* C 5 s( 35.39%)p 1.82( 64.57%)d 0.00( 0.04%) -0.0001 0.5949 -0.0084 0.0006 0.7313 0.0033 0.3310 0.0362 -0.0001 0.0000 0.0107 0.0000 0.0000 0.0129 -0.0110 11. (1.66559) BD ( 2) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.9997 -0.0122 0.0000 -0.0118 -0.0161 0.0000 0.0000 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.9997 -0.0122 0.0000 0.0197 -0.0029 0.0000 0.0000 12. (1.98288) BD ( 1) C 4 - H 10 ( 62.13%) 0.7882* C 4 s( 29.22%)p 2.42( 70.75%)d 0.00( 0.04%) -0.0003 0.5403 0.0136 -0.0009 0.1066 -0.0022 0.8342 -0.0168 0.0001 0.0000 0.0041 0.0000 0.0000 -0.0159 -0.0104 ( 37.87%) 0.6154* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 -0.0029 -0.0226 0.0000 13. (1.98071) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 0.5947 -0.0084 0.0006 -0.1240 -0.0341 -0.7932 -0.0128 0.0002 0.0000 0.0026 0.0000 0.0000 -0.0165 -0.0110 ( 50.00%) 0.7071* C 6 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 0.5947 -0.0084 0.0006 0.0792 -0.0298 0.7989 0.0209 -0.0002 0.0000 0.0058 0.0000 0.0000 -0.0157 -0.0110 14. (1.98286) BD ( 1) C 5 - H 11 ( 62.13%) 0.7882* C 5 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) 0.0003 -0.5403 -0.0136 0.0009 0.6693 -0.0135 -0.5092 0.0102 0.0001 0.0000 0.0159 0.0000 0.0000 -0.0044 0.0104 ( 37.87%) 0.6154* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0182 0.0138 0.0000 15. (1.98287) BD ( 1) C 6 - H 12 ( 62.13%) 0.7882* C 6 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) 0.0003 -0.5403 -0.0136 0.0009 0.7757 -0.0156 0.3248 -0.0065 -0.0001 0.0000 -0.0117 0.0000 0.0000 -0.0116 0.0104 ( 37.87%) 0.6154* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0211 -0.0088 0.0000 16. (1.99908) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99908) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99908) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99908) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99908) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99908) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00487) RY*( 1) C 1 s( 0.47%)p99.99( 92.46%)d15.19( 7.08%) 0.0000 -0.0124 0.0658 0.0129 -0.0041 -0.1213 -0.0315 -0.9533 0.0000 0.0001 -0.0663 -0.0001 0.0000 0.2555 0.0324 23. (0.00278) RY*( 2) C 1 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 0.0000 0.0003 0.0000 -0.0403 0.9838 0.0052 -0.1252 0.0000 -0.0007 -0.1181 0.0002 -0.0001 -0.0309 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.48%)d66.66( 98.52%) 0.0000 0.0000 0.0013 0.0004 0.0000 0.0003 0.0000 0.0002 -0.0088 0.1212 -0.0001 -0.9782 0.1682 -0.0002 0.0002 25. (0.00040) RY*( 4) C 1 s( 0.00%)p 1.00( 87.23%)d 0.15( 12.77%) 0.0000 0.0000 0.0004 0.0003 0.0000 -0.0007 0.0000 0.0000 -0.0068 -0.9339 0.0001 -0.1698 -0.3145 0.0001 0.0003 26. (0.00023) RY*( 5) C 1 s( 96.60%)p 0.00( 0.08%)d 0.03( 3.32%) 0.0000 0.0034 0.9779 0.0985 0.0027 0.0023 0.0211 0.0197 0.0000 0.0002 0.0458 0.0014 -0.0001 -0.1723 0.0374 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.54%)d64.10( 98.46%) 0.0000 0.0000 0.0009 0.0006 0.0265 -0.1201 -0.0034 0.0152 0.0000 0.0001 -0.9604 0.0000 -0.0005 -0.2497 0.0005 28. (0.00005) RY*( 7) C 1 s( 55.46%)p 0.01( 0.29%)d 0.80( 44.25%) 29. (0.00001) RY*( 8) C 1 s( 6.90%)p 1.04( 7.18%)d12.45( 85.92%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.33%)d 7.82( 88.67%) 31. (0.00000) RY*(10) C 1 s( 40.60%)p 0.00( 0.03%)d 1.46( 59.37%) 32. (0.00487) RY*( 1) C 2 s( 0.47%)p99.99( 92.46%)d15.18( 7.08%) 0.0000 -0.0124 0.0659 0.0129 0.0253 0.7644 -0.0192 -0.5824 0.0000 0.0002 0.2545 0.0000 0.0000 -0.0703 0.0324 33. (0.00278) RY*( 2) C 2 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 0.0000 0.0004 0.0000 0.0246 -0.6009 0.0324 -0.7889 0.0000 -0.0004 -0.0328 0.0000 0.0000 -0.1176 0.0000 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.48%)d66.43( 98.52%) 0.0000 0.0000 0.0003 0.0001 0.0000 -0.0001 0.0000 -0.0001 -0.0089 0.1215 -0.0001 0.5663 0.8151 0.0005 0.0001 35. (0.00040) RY*( 4) C 2 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0006 -0.0001 0.0000 0.0004 0.0000 0.0002 -0.0068 -0.9339 -0.0003 0.3434 -0.0995 -0.0001 -0.0006 36. (0.00023) RY*( 5) C 2 s( 96.59%)p 0.00( 0.08%)d 0.03( 3.32%) 0.0000 0.0034 0.9779 0.0984 -0.0169 -0.0156 0.0130 0.0123 0.0000 0.0005 -0.1718 -0.0005 -0.0001 0.0482 0.0374 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.54%)d64.10( 98.46%) 0.0000 0.0000 0.0005 0.0009 -0.0162 0.0734 -0.0212 0.0962 0.0000 0.0002 -0.2648 0.0000 0.0005 -0.9563 0.0008 38. (0.00005) RY*( 7) C 2 s( 55.52%)p 0.01( 0.29%)d 0.80( 44.19%) 39. (0.00001) RY*( 8) C 2 s( 6.88%)p 1.05( 7.19%)d12.49( 85.93%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.34%)d 7.82( 88.66%) 41. (0.00000) RY*(10) C 2 s( 40.56%)p 0.00( 0.03%)d 1.46( 59.40%) 42. (0.00487) RY*( 1) C 3 s( 0.47%)p99.99( 92.46%)d15.18( 7.08%) 0.0000 -0.0124 0.0659 0.0129 0.0294 0.8863 0.0122 0.3716 0.0000 0.0002 -0.1882 -0.0001 0.0000 -0.1852 0.0324 43. (0.00278) RY*( 2) C 3 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 0.0001 0.0008 0.0000 0.0157 -0.3834 -0.0375 0.9146 0.0000 0.0003 0.0859 -0.0001 0.0002 -0.0867 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.55%)d63.57( 98.45%) 0.0000 0.0000 0.0006 0.0002 0.0000 0.0000 0.0000 -0.0002 0.0088 -0.1241 -0.0003 -0.3426 0.9312 0.0005 0.0002 45. (0.00040) RY*( 4) C 3 s( 0.00%)p 1.00( 87.15%)d 0.15( 12.85%) 0.0000 0.0000 0.0007 -0.0002 0.0000 0.0000 0.0000 -0.0004 0.0068 0.9335 0.0000 -0.3584 -0.0075 0.0002 -0.0007 46. (0.00023) RY*( 5) C 3 s( 96.59%)p 0.00( 0.08%)d 0.03( 3.33%) 0.0000 0.0034 0.9779 0.0984 -0.0196 -0.0180 -0.0083 -0.0083 0.0000 -0.0005 0.1261 0.0005 -0.0005 0.1262 0.0376 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.54%)d64.10( 98.46%) 0.0000 0.0000 0.0010 0.0016 -0.0103 0.0470 0.0246 -0.1115 0.0000 -0.0001 0.6968 -0.0004 0.0004 -0.7065 0.0012 48. (0.00005) RY*( 7) C 3 s( 55.48%)p 0.01( 0.29%)d 0.80( 44.23%) 49. (0.00001) RY*( 8) C 3 s( 6.96%)p 1.03( 7.18%)d12.34( 85.86%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.34%)d 7.82( 88.66%) 51. (0.00000) RY*(10) C 3 s( 40.53%)p 0.00( 0.03%)d 1.47( 59.44%) 52. (0.00487) RY*( 1) C 4 s( 0.47%)p99.99( 92.46%)d15.13( 7.08%) 0.0000 -0.0124 0.0660 0.0129 0.0040 0.1221 0.0315 0.9532 0.0000 0.0001 -0.0664 0.0001 0.0000 0.2555 0.0324 53. (0.00278) RY*( 2) C 4 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 0.0001 0.0007 0.0000 -0.0403 0.9837 0.0051 -0.1259 0.0000 0.0007 0.1183 0.0000 -0.0001 0.0303 0.0000 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.53%)d64.43( 98.47%) 0.0000 0.0000 0.0007 0.0003 0.0000 0.0001 0.0000 0.0000 0.0088 -0.1233 0.0000 0.9889 -0.0823 -0.0004 0.0000 55. (0.00040) RY*( 4) C 4 s( 0.00%)p 1.00( 87.17%)d 0.15( 12.83%) 0.0000 0.0000 0.0003 -0.0001 0.0000 0.0007 0.0000 0.0000 -0.0068 -0.9336 -0.0004 -0.0874 0.3473 -0.0001 -0.0001 56. (0.00023) RY*( 5) C 4 s( 96.59%)p 0.00( 0.09%)d 0.03( 3.33%) 0.0000 0.0034 0.9779 0.0984 -0.0027 -0.0032 -0.0211 -0.0197 0.0000 0.0004 0.0439 -0.0007 -0.0001 -0.1730 0.0376 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 1.54%)d64.07( 98.46%) 0.0000 0.0000 0.0006 0.0013 0.0265 -0.1201 -0.0034 0.0156 0.0000 -0.0004 0.9607 0.0001 0.0005 0.2485 0.0011 58. (0.00005) RY*( 7) C 4 s( 55.48%)p 0.01( 0.29%)d 0.80( 44.24%) 59. (0.00001) RY*( 8) C 4 s( 6.89%)p 1.04( 7.19%)d12.47( 85.92%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.34%)d 7.82( 88.66%) 61. (0.00000) RY*(10) C 4 s( 40.60%)p 0.00( 0.03%)d 1.46( 59.37%) 62. (0.00487) RY*( 1) C 5 s( 0.47%)p99.99( 92.46%)d15.17( 7.08%) 0.0000 -0.0124 0.0659 0.0129 -0.0253 -0.7650 0.0193 0.5816 0.0000 0.0001 0.2545 -0.0001 0.0000 -0.0704 0.0324 63. (0.00278) RY*( 2) C 5 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 0.0000 0.0003 0.0000 0.0246 -0.6002 0.0323 -0.7894 0.0000 0.0004 0.0322 0.0000 -0.0001 0.1177 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.46%)d67.55( 98.54%) 0.0000 0.0000 0.0008 0.0002 0.0000 0.0001 0.0000 0.0000 0.0089 -0.1205 0.0000 -0.6346 -0.7633 0.0002 0.0001 65. (0.00040) RY*( 4) C 5 s( 0.00%)p 1.00( 87.24%)d 0.15( 12.76%) 0.0000 0.0000 0.0006 0.0001 0.0000 -0.0003 0.0000 -0.0002 -0.0068 -0.9340 0.0000 -0.1881 0.3037 0.0001 -0.0002 66. (0.00023) RY*( 5) C 5 s( 96.59%)p 0.00( 0.09%)d 0.03( 3.33%) 0.0000 0.0034 0.9779 0.0982 0.0170 0.0159 -0.0129 -0.0119 0.0000 0.0006 -0.1723 0.0007 0.0003 0.0466 0.0374 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.54%)d64.11( 98.46%) 0.0000 0.0000 0.0008 0.0006 -0.0161 0.0732 -0.0213 0.0963 0.0000 -0.0001 0.2641 0.0004 0.0000 0.9565 0.0004 68. (0.00005) RY*( 7) C 5 s( 55.51%)p 0.01( 0.29%)d 0.80( 44.20%) 69. (0.00001) RY*( 8) C 5 s( 6.95%)p 1.03( 7.19%)d12.36( 85.87%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.34%)d 7.82( 88.66%) 71. (0.00000) RY*(10) C 5 s( 40.51%)p 0.00( 0.03%)d 1.47( 59.46%) 72. (0.00487) RY*( 1) C 6 s( 0.47%)p99.99( 92.46%)d15.20( 7.08%) 0.0000 -0.0124 0.0658 0.0129 -0.0293 -0.8865 -0.0123 -0.3710 0.0000 0.0000 -0.1882 0.0001 0.0000 -0.1852 0.0324 73. (0.00278) RY*( 2) C 6 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 0.0000 0.0000 0.0003 0.0000 0.0157 -0.3829 -0.0375 0.9148 0.0000 -0.0003 -0.0854 0.0000 -0.0001 0.0872 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.47%)d66.99( 98.53%) 0.0000 0.0000 0.0003 0.0001 0.0000 0.0000 0.0000 -0.0001 -0.0088 0.1210 -0.0002 0.4227 -0.8981 0.0005 0.0000 75. (0.00040) RY*( 4) C 6 s( 0.00%)p 1.00( 87.23%)d 0.15( 12.77%) 0.0000 0.0000 0.0005 0.0001 0.0000 0.0002 0.0000 -0.0003 -0.0068 -0.9340 -0.0002 -0.2580 -0.2472 0.0001 0.0003 76. (0.00023) RY*( 5) C 6 s( 96.59%)p 0.00( 0.08%)d 0.03( 3.32%) 0.0000 0.0034 0.9779 0.0985 0.0197 0.0184 0.0082 0.0074 0.0000 0.0005 0.1276 -0.0002 0.0004 0.1246 0.0375 77. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.54%)d64.11( 98.46%) 0.0000 0.0000 0.0006 0.0006 -0.0103 0.0466 0.0246 -0.1117 0.0000 0.0002 -0.6957 0.0000 0.0005 0.7075 0.0004 78. (0.00005) RY*( 7) C 6 s( 55.49%)p 0.01( 0.29%)d 0.80( 44.22%) 79. (0.00001) RY*( 8) C 6 s( 6.96%)p 1.03( 7.18%)d12.34( 85.86%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.34%)d 7.82( 88.66%) 81. (0.00000) RY*(10) C 6 s( 40.51%)p 0.00( 0.03%)d 1.47( 59.45%) 82. (0.00082) RY*( 1) H 7 s( 99.99%)p 0.00( 0.01%) -0.0017 1.0000 0.0010 0.0086 0.0000 83. (0.00012) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0008 -0.0001 1.0000 84. (0.00006) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 85. (0.00001) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 86. (0.00082) RY*( 1) H 8 s( 99.99%)p 0.00( 0.01%) -0.0017 1.0000 -0.0069 0.0052 0.0002 87. (0.00012) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0003 0.0001 -1.0000 88. (0.00006) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 89. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 90. (0.00082) RY*( 1) H 9 s( 99.99%)p 0.00( 0.01%) -0.0017 1.0000 -0.0079 -0.0035 0.0002 91. (0.00012) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0002 0.0005 -1.0000 92. (0.00006) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 93. (0.00001) RY*( 4) H 9 s( 0.06%)p99.99( 99.94%) 94. (0.00082) RY*( 1) H 10 s( 99.99%)p 0.00( 0.01%) -0.0017 1.0000 -0.0009 -0.0086 0.0002 95. (0.00012) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0006 0.0001 -1.0000 96. (0.00006) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 97. (0.00001) RY*( 4) H 10 s( 0.06%)p99.99( 99.94%) 98. (0.00082) RY*( 1) H 11 s( 99.99%)p 0.00( 0.01%) -0.0017 1.0000 0.0068 -0.0053 -0.0001 99. (0.00012) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0001 0.0005 1.0000 100. (0.00006) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 101. (0.00001) RY*( 4) H 11 s( 0.06%)p99.99( 99.94%) 102. (0.00082) RY*( 1) H 12 s( 99.99%)p 0.00( 0.01%) -0.0017 1.0000 0.0080 0.0033 0.0001 103. (0.00012) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0001 0.0003 1.0000 104. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 105. (0.00001) RY*( 4) H 12 s( 0.06%)p99.99( 99.94%) 106. (0.01578) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 0.5947 -0.0084 0.0006 0.7489 0.0281 0.2892 -0.0231 -0.0003 0.0000 0.0130 0.0000 0.0000 0.0105 -0.0110 ( 50.00%) -0.7071* C 2 s( 35.37%)p 1.83( 64.59%)d 0.00( 0.04%) -0.0001 0.5947 -0.0084 0.0006 -0.7315 -0.0033 -0.3309 -0.0362 0.0000 0.0000 0.0107 0.0000 0.0000 0.0128 -0.0110 107. (0.01577) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.39%)p 1.82( 64.57%)d 0.00( 0.04%) -0.0001 0.5948 -0.0084 0.0006 -0.6523 -0.0330 0.4679 -0.0153 0.0002 0.0000 -0.0165 0.0000 0.0000 0.0029 -0.0110 ( 50.00%) -0.7071* C 6 s( 35.39%)p 1.82( 64.57%)d 0.00( 0.04%) -0.0001 0.5948 -0.0084 0.0006 0.6248 -0.0059 -0.5040 -0.0359 -0.0001 0.0000 -0.0156 0.0000 0.0000 0.0060 -0.0110 108. (0.33221) BD*( 2) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0001 0.0000 0.0000 -0.0004 0.0000 -0.0001 0.0000 -0.9997 0.0122 0.0000 0.0074 -0.0185 0.0000 0.0000 ( 50.00%) -0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 -0.9997 0.0122 0.0000 -0.0198 0.0022 0.0000 0.0000 109. (0.01261) BD*( 1) C 1 - H 7 ( 37.87%) 0.6154* C 1 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) -0.0003 0.5403 0.0136 -0.0009 -0.1064 0.0021 -0.8342 0.0168 0.0001 0.0000 0.0041 0.0000 0.0000 -0.0159 -0.0104 ( 62.13%) -0.7882* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0029 0.0226 0.0000 110. (0.01576) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.40%)p 1.82( 64.56%)d 0.00( 0.04%) 0.0001 -0.5949 0.0084 -0.0006 -0.1241 -0.0341 -0.7930 -0.0128 -0.0002 0.0000 -0.0026 0.0000 0.0000 0.0165 0.0110 ( 50.00%) -0.7071* C 3 s( 35.40%)p 1.82( 64.56%)d 0.00( 0.04%) 0.0001 -0.5949 0.0084 -0.0006 0.0792 -0.0297 0.7988 0.0210 0.0004 0.0000 -0.0058 0.0000 0.0000 0.0157 0.0110 111. (0.33213) BD*( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.9997 0.0122 0.0000 0.0080 -0.0182 0.0000 0.0000 ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0002 0.0000 0.0000 0.0003 0.0000 0.0003 0.0000 -0.9997 0.0122 0.0000 0.0123 0.0156 0.0000 0.0000 112. (0.01262) BD*( 1) C 2 - H 8 ( 37.87%) 0.6154* C 2 s( 29.21%)p 2.42( 70.76%)d 0.00( 0.04%) 0.0003 -0.5403 -0.0136 0.0009 -0.6691 0.0135 0.5095 -0.0103 -0.0003 0.0000 0.0159 0.0000 0.0000 -0.0044 0.0104 ( 62.13%) -0.7882* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 0.0182 -0.0138 0.0000 113. (0.01578) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.37%)p 1.83( 64.59%)d 0.00( 0.04%) 0.0001 -0.5946 0.0083 -0.0006 0.6249 -0.0060 -0.5041 -0.0359 0.0001 0.0000 0.0156 0.0000 0.0000 -0.0060 0.0110 ( 50.00%) -0.7071* C 4 s( 35.37%)p 1.83( 64.59%)d 0.00( 0.04%) 0.0001 -0.5946 0.0083 -0.0006 -0.6523 -0.0330 0.4680 -0.0153 -0.0002 0.0000 0.0165 0.0000 0.0000 -0.0029 0.0110 114. (0.01261) BD*( 1) C 3 - H 9 ( 37.87%) 0.6154* C 3 s( 29.22%)p 2.42( 70.75%)d 0.00( 0.04%) 0.0003 -0.5403 -0.0136 0.0009 -0.7756 0.0156 -0.3250 0.0065 -0.0002 0.0000 -0.0117 0.0000 0.0000 -0.0116 0.0104 ( 62.13%) -0.7882* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 0.0211 0.0088 0.0000 115. (0.01576) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.40%)p 1.82( 64.56%)d 0.00( 0.04%) -0.0001 0.5949 -0.0084 0.0006 -0.7488 -0.0282 -0.2891 0.0231 -0.0002 0.0000 0.0130 0.0000 0.0000 0.0105 -0.0110 ( 50.00%) -0.7071* C 5 s( 35.39%)p 1.82( 64.57%)d 0.00( 0.04%) -0.0001 0.5949 -0.0084 0.0006 0.7313 0.0033 0.3310 0.0362 -0.0001 0.0000 0.0107 0.0000 0.0000 0.0129 -0.0110 116. (0.33216) BD*( 2) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.9997 -0.0122 0.0000 -0.0118 -0.0161 0.0000 0.0000 ( 50.00%) -0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.9997 -0.0122 0.0000 0.0197 -0.0029 0.0000 0.0000 117. (0.01261) BD*( 1) C 4 - H 10 ( 37.87%) 0.6154* C 4 s( 29.22%)p 2.42( 70.75%)d 0.00( 0.04%) 0.0003 -0.5403 -0.0136 0.0009 -0.1066 0.0022 -0.8342 0.0168 -0.0001 0.0000 -0.0041 0.0000 0.0000 0.0159 0.0104 ( 62.13%) -0.7882* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 0.0029 0.0226 0.0000 118. (0.01578) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) 0.0001 -0.5947 0.0084 -0.0006 0.1240 0.0341 0.7932 0.0128 -0.0002 0.0000 -0.0026 0.0000 0.0000 0.0165 0.0110 ( 50.00%) -0.7071* C 6 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) 0.0001 -0.5947 0.0084 -0.0006 -0.0792 0.0298 -0.7989 -0.0209 0.0002 0.0000 -0.0058 0.0000 0.0000 0.0157 0.0110 119. (0.01262) BD*( 1) C 5 - H 11 ( 37.87%) 0.6154* C 5 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) -0.0003 0.5403 0.0136 -0.0009 -0.6693 0.0135 0.5092 -0.0102 -0.0001 0.0000 -0.0159 0.0000 0.0000 0.0044 -0.0104 ( 62.13%) -0.7882* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0182 -0.0138 0.0000 120. (0.01261) BD*( 1) C 6 - H 12 ( 37.87%) 0.6154* C 6 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) -0.0003 0.5403 0.0136 -0.0009 -0.7757 0.0156 -0.3248 0.0065 0.0001 0.0000 0.0117 0.0000 0.0000 0.0116 -0.0104 ( 62.13%) -0.7882* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0211 0.0088 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 22.7 90.0 18.9 3.8 90.0 206.6 3.8 2. BD ( 1) C 1 - C 6 90.0 142.7 90.0 146.6 3.8 90.0 318.9 3.8 3. BD ( 2) C 1 - C 6 90.0 142.7 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 82.7 90.0 78.9 3.8 90.0 266.5 3.8 6. BD ( 2) C 2 - C 3 90.0 82.7 180.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 142.7 90.0 138.9 3.8 90.0 326.6 3.8 10. BD ( 1) C 4 - C 5 90.0 202.7 90.0 198.9 3.8 90.0 26.6 3.8 11. BD ( 2) C 4 - C 5 90.0 202.7 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 262.7 90.0 258.9 3.8 90.0 86.6 3.8 108. BD*( 2) C 1 - C 6 90.0 142.7 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 82.7 180.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 202.7 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 42. RY*( 1) C 3 0.73 1.96 0.034 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.43 1.40 0.040 1. BD ( 1) C 1 - C 2 / 72. RY*( 1) C 6 0.73 1.96 0.034 1. BD ( 1) C 1 - C 2 / 73. RY*( 2) C 6 1.42 1.40 0.040 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - C 6 2.55 1.27 0.051 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 7 1.06 1.15 0.031 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 2.55 1.27 0.051 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 8 1.06 1.15 0.031 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 9 2.36 1.15 0.047 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 6 - H 12 2.36 1.15 0.047 2. BD ( 1) C 1 - C 6 / 32. RY*( 1) C 2 0.73 1.96 0.034 2. BD ( 1) C 1 - C 6 / 33. RY*( 2) C 2 1.42 1.40 0.040 2. BD ( 1) C 1 - C 6 / 62. RY*( 1) C 5 0.73 1.96 0.034 2. BD ( 1) C 1 - C 6 / 63. RY*( 2) C 5 1.42 1.40 0.040 2. BD ( 1) C 1 - C 6 /106. BD*( 1) C 1 - C 2 2.54 1.27 0.051 2. BD ( 1) C 1 - C 6 /109. BD*( 1) C 1 - H 7 1.06 1.15 0.031 2. BD ( 1) C 1 - C 6 /112. BD*( 1) C 2 - H 8 2.35 1.15 0.046 2. BD ( 1) C 1 - C 6 /118. BD*( 1) C 5 - C 6 2.54 1.27 0.051 2. BD ( 1) C 1 - C 6 /119. BD*( 1) C 5 - H 11 2.35 1.15 0.046 2. BD ( 1) C 1 - C 6 /120. BD*( 1) C 6 - H 12 1.06 1.15 0.031 3. BD ( 2) C 1 - C 6 / 35. RY*( 4) C 2 1.47 1.00 0.038 3. BD ( 2) C 1 - C 6 / 65. RY*( 4) C 5 1.47 1.00 0.038 3. BD ( 2) C 1 - C 6 /111. BD*( 2) C 2 - C 3 20.45 0.28 0.068 3. BD ( 2) C 1 - C 6 /116. BD*( 2) C 4 - C 5 20.45 0.28 0.068 4. BD ( 1) C 1 - H 7 / 32. RY*( 1) C 2 1.12 1.78 0.040 4. BD ( 1) C 1 - H 7 / 72. RY*( 1) C 6 1.12 1.78 0.040 4. BD ( 1) C 1 - H 7 /106. BD*( 1) C 1 - C 2 0.73 1.10 0.025 4. BD ( 1) C 1 - H 7 /107. BD*( 1) C 1 - C 6 0.74 1.10 0.025 4. BD ( 1) C 1 - H 7 /110. BD*( 1) C 2 - C 3 3.59 1.10 0.056 4. BD ( 1) C 1 - H 7 /118. BD*( 1) C 5 - C 6 3.59 1.10 0.056 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 0.73 1.96 0.034 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.42 1.40 0.040 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.73 1.96 0.034 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 1.42 1.40 0.040 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 2.55 1.27 0.051 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 7 2.35 1.15 0.046 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 8 1.07 1.15 0.031 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 2.54 1.27 0.051 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 1.06 1.15 0.031 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - H 10 2.35 1.15 0.046 6. BD ( 2) C 2 - C 3 / 25. RY*( 4) C 1 1.47 1.00 0.038 6. BD ( 2) C 2 - C 3 / 55. RY*( 4) C 4 1.47 1.00 0.038 6. BD ( 2) C 2 - C 3 /108. BD*( 2) C 1 - C 6 20.44 0.28 0.068 6. BD ( 2) C 2 - C 3 /116. BD*( 2) C 4 - C 5 20.43 0.28 0.068 7. BD ( 1) C 2 - H 8 / 22. RY*( 1) C 1 1.12 1.78 0.040 7. BD ( 1) C 2 - H 8 / 42. RY*( 1) C 3 1.12 1.78 0.040 7. BD ( 1) C 2 - H 8 /106. BD*( 1) C 1 - C 2 0.73 1.10 0.025 7. BD ( 1) C 2 - H 8 /107. BD*( 1) C 1 - C 6 3.59 1.10 0.056 7. BD ( 1) C 2 - H 8 /110. BD*( 1) C 2 - C 3 0.74 1.10 0.025 7. BD ( 1) C 2 - H 8 /113. BD*( 1) C 3 - C 4 3.59 1.10 0.056 8. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.73 1.96 0.034 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.42 1.40 0.040 8. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 5 0.73 1.96 0.034 8. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.42 1.40 0.040 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 2.54 1.27 0.051 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 8 2.36 1.15 0.047 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 1.06 1.15 0.031 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 2.54 1.27 0.051 8. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 10 1.06 1.15 0.031 8. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.36 1.15 0.047 9. BD ( 1) C 3 - H 9 / 32. RY*( 1) C 2 1.12 1.78 0.040 9. BD ( 1) C 3 - H 9 / 52. RY*( 1) C 4 1.12 1.78 0.040 9. BD ( 1) C 3 - H 9 /106. BD*( 1) C 1 - C 2 3.59 1.10 0.056 9. BD ( 1) C 3 - H 9 /110. BD*( 1) C 2 - C 3 0.74 1.10 0.025 9. BD ( 1) C 3 - H 9 /113. BD*( 1) C 3 - C 4 0.73 1.10 0.025 9. BD ( 1) C 3 - H 9 /115. BD*( 1) C 4 - C 5 3.58 1.10 0.056 10. BD ( 1) C 4 - C 5 / 42. RY*( 1) C 3 0.73 1.96 0.034 10. BD ( 1) C 4 - C 5 / 43. RY*( 2) C 3 1.42 1.40 0.040 10. BD ( 1) C 4 - C 5 / 72. RY*( 1) C 6 0.73 1.96 0.034 10. BD ( 1) C 4 - C 5 / 73. RY*( 2) C 6 1.42 1.40 0.040 10. BD ( 1) C 4 - C 5 /113. BD*( 1) C 3 - C 4 2.54 1.27 0.051 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 9 2.35 1.15 0.046 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 10 1.06 1.15 0.031 10. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - C 6 2.55 1.27 0.051 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.06 1.15 0.031 10. BD ( 1) C 4 - C 5 /120. BD*( 1) C 6 - H 12 2.35 1.15 0.046 11. BD ( 2) C 4 - C 5 / 45. RY*( 4) C 3 1.47 1.00 0.038 11. BD ( 2) C 4 - C 5 / 75. RY*( 4) C 6 1.47 1.00 0.038 11. BD ( 2) C 4 - C 5 /108. BD*( 2) C 1 - C 6 20.45 0.28 0.068 11. BD ( 2) C 4 - C 5 /111. BD*( 2) C 2 - C 3 20.42 0.28 0.068 12. BD ( 1) C 4 - H 10 / 42. RY*( 1) C 3 1.12 1.78 0.040 12. BD ( 1) C 4 - H 10 / 62. RY*( 1) C 5 1.12 1.78 0.040 12. BD ( 1) C 4 - H 10 /110. BD*( 1) C 2 - C 3 3.58 1.10 0.056 12. BD ( 1) C 4 - H 10 /113. BD*( 1) C 3 - C 4 0.73 1.10 0.025 12. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 0.74 1.10 0.025 12. BD ( 1) C 4 - H 10 /118. BD*( 1) C 5 - C 6 3.59 1.10 0.056 13. BD ( 1) C 5 - C 6 / 22. RY*( 1) C 1 0.73 1.96 0.034 13. BD ( 1) C 5 - C 6 / 23. RY*( 2) C 1 1.42 1.40 0.040 13. BD ( 1) C 5 - C 6 / 52. RY*( 1) C 4 0.73 1.96 0.034 13. BD ( 1) C 5 - C 6 / 53. RY*( 2) C 4 1.42 1.40 0.040 13. BD ( 1) C 5 - C 6 /107. BD*( 1) C 1 - C 6 2.55 1.27 0.051 13. BD ( 1) C 5 - C 6 /109. BD*( 1) C 1 - H 7 2.36 1.15 0.047 13. BD ( 1) C 5 - C 6 /115. BD*( 1) C 4 - C 5 2.55 1.27 0.051 13. BD ( 1) C 5 - C 6 /117. BD*( 1) C 4 - H 10 2.36 1.15 0.047 13. BD ( 1) C 5 - C 6 /119. BD*( 1) C 5 - H 11 1.06 1.15 0.031 13. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 12 1.06 1.15 0.031 14. BD ( 1) C 5 - H 11 / 52. RY*( 1) C 4 1.12 1.78 0.040 14. BD ( 1) C 5 - H 11 / 72. RY*( 1) C 6 1.12 1.78 0.040 14. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 6 3.59 1.10 0.056 14. BD ( 1) C 5 - H 11 /113. BD*( 1) C 3 - C 4 3.59 1.10 0.056 14. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.74 1.10 0.025 14. BD ( 1) C 5 - H 11 /118. BD*( 1) C 5 - C 6 0.73 1.10 0.025 15. BD ( 1) C 6 - H 12 / 22. RY*( 1) C 1 1.12 1.78 0.040 15. BD ( 1) C 6 - H 12 / 62. RY*( 1) C 5 1.12 1.78 0.040 15. BD ( 1) C 6 - H 12 /106. BD*( 1) C 1 - C 2 3.59 1.10 0.056 15. BD ( 1) C 6 - H 12 /107. BD*( 1) C 1 - C 6 0.74 1.10 0.025 15. BD ( 1) C 6 - H 12 /115. BD*( 1) C 4 - C 5 3.59 1.10 0.056 15. BD ( 1) C 6 - H 12 /118. BD*( 1) C 5 - C 6 0.73 1.10 0.025 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.66 10.75 0.119 16. CR ( 1) C 1 / 73. RY*( 2) C 6 1.66 10.75 0.119 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.079 16. CR ( 1) C 1 /112. BD*( 1) C 2 - H 8 0.67 10.51 0.075 16. CR ( 1) C 1 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.079 16. CR ( 1) C 1 /120. BD*( 1) C 6 - H 12 0.67 10.51 0.075 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.66 10.75 0.119 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.67 10.75 0.120 17. CR ( 1) C 2 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.079 17. CR ( 1) C 2 /109. BD*( 1) C 1 - H 7 0.67 10.51 0.075 17. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.079 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 9 0.67 10.51 0.075 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.67 10.75 0.120 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.66 10.75 0.119 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.079 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 8 0.67 10.51 0.075 18. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.079 18. CR ( 1) C 3 /117. BD*( 1) C 4 - H 10 0.67 10.51 0.075 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.66 10.75 0.119 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.66 10.75 0.119 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.079 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 9 0.67 10.51 0.075 19. CR ( 1) C 4 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.079 19. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.67 10.51 0.075 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.67 10.75 0.120 20. CR ( 1) C 5 / 73. RY*( 2) C 6 1.66 10.75 0.119 20. CR ( 1) C 5 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.079 20. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.079 20. CR ( 1) C 5 /117. BD*( 1) C 4 - H 10 0.67 10.51 0.075 20. CR ( 1) C 5 /120. BD*( 1) C 6 - H 12 0.67 10.51 0.075 21. CR ( 1) C 6 / 23. RY*( 2) C 1 1.66 10.75 0.119 21. CR ( 1) C 6 / 63. RY*( 2) C 5 1.66 10.75 0.119 21. CR ( 1) C 6 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.079 21. CR ( 1) C 6 /109. BD*( 1) C 1 - H 7 0.67 10.51 0.075 21. CR ( 1) C 6 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.079 21. CR ( 1) C 6 /119. BD*( 1) C 5 - H 11 0.67 10.51 0.075 108. BD*( 2) C 1 - C 6 / 25. RY*( 4) C 1 1.72 0.72 0.077 108. BD*( 2) C 1 - C 6 / 75. RY*( 4) C 6 1.72 0.72 0.077 111. BD*( 2) C 2 - C 3 / 35. RY*( 4) C 2 1.72 0.72 0.077 111. BD*( 2) C 2 - C 3 / 45. RY*( 4) C 3 1.71 0.72 0.077 116. BD*( 2) C 4 - C 5 / 55. RY*( 4) C 4 1.71 0.72 0.077 116. BD*( 2) C 4 - C 5 / 65. RY*( 4) C 5 1.72 0.72 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H6) 1. BD ( 1) C 1 - C 2 1.98071 -0.68429 110(g),107(g),114(v),120(v) 43(v),73(v),109(g),112(g) 72(v),42(v) 2. BD ( 1) C 1 - C 6 1.98073 -0.68453 118(g),106(g),119(v),112(v) 63(v),33(v),120(g),109(g) 32(v),62(v) 3. BD ( 2) C 1 - C 6 1.66552 -0.23857 116(v),111(v),35(v),65(v) 4. BD ( 1) C 1 - H 7 1.98287 -0.50750 118(v),110(v),72(v),32(v) 107(g),106(g) 5. BD ( 1) C 2 - C 3 1.98074 -0.68464 106(g),113(g),109(v),117(v) 23(v),53(v),112(g),114(g) 52(v),22(v) 6. BD ( 2) C 2 - C 3 1.66561 -0.23860 108(v),116(v),55(v),25(v) 7. BD ( 1) C 2 - H 8 1.98286 -0.50746 113(v),107(v),42(v),22(v) 110(g),106(g) 8. BD ( 1) C 3 - C 4 1.98071 -0.68410 110(g),115(g),112(v),119(v) 33(v),63(v),114(g),117(g) 32(v),62(v) 9. BD ( 1) C 3 - H 9 1.98288 -0.50749 106(v),115(v),32(v),52(v) 110(g),113(g) 10. BD ( 1) C 4 - C 5 1.98074 -0.68458 118(g),113(g),120(v),114(v) 73(v),43(v),117(g),119(g) 42(v),72(v) 11. BD ( 2) C 4 - C 5 1.66559 -0.23858 108(v),111(v),45(v),75(v) 12. BD ( 1) C 4 - H 10 1.98288 -0.50749 118(v),110(v),62(v),42(v) 115(g),113(g) 13. BD ( 1) C 5 - C 6 1.98071 -0.68431 115(g),107(g),117(v),109(v) 53(v),23(v),120(g),119(g) 22(v),52(v) 14. BD ( 1) C 5 - H 11 1.98286 -0.50743 113(v),107(v),52(v),72(v) 115(g),118(g) 15. BD ( 1) C 6 - H 12 1.98287 -0.50750 106(v),115(v),22(v),62(v) 107(g),118(g) 16. CR ( 1) C 1 1.99908 -10.04218 73(v),33(v),118(v),110(v) 120(v),112(v) 17. CR ( 1) C 2 1.99908 -10.04216 43(v),23(v),113(v),107(v) 114(v),109(v) 18. CR ( 1) C 3 1.99908 -10.04223 33(v),53(v),106(v),115(v) 112(v),117(v) 19. CR ( 1) C 4 1.99908 -10.04225 63(v),43(v),118(v),110(v) 119(v),114(v) 20. CR ( 1) C 5 1.99908 -10.04220 53(v),73(v),113(v),107(v) 117(v),120(v) 21. CR ( 1) C 6 1.99908 -10.04217 23(v),63(v),106(v),115(v) 109(v),119(v) 22. RY*( 1) C 1 0.00487 1.27367 23. RY*( 2) C 1 0.00278 0.71130 24. RY*( 3) C 1 0.00061 1.93269 25. RY*( 4) C 1 0.00040 0.76408 26. RY*( 5) C 1 0.00023 1.10879 27. RY*( 6) C 1 0.00010 2.42267 28. RY*( 7) C 1 0.00005 3.50975 29. RY*( 8) C 1 0.00001 2.42546 30. RY*( 9) C 1 0.00000 1.78448 31. RY*( 10) C 1 0.00000 2.98107 32. RY*( 1) C 2 0.00487 1.27371 33. RY*( 2) C 2 0.00278 0.71133 34. RY*( 3) C 2 0.00061 1.93268 35. RY*( 4) C 2 0.00040 0.76424 36. RY*( 5) C 2 0.00023 1.10897 37. RY*( 6) C 2 0.00010 2.42267 38. RY*( 7) C 2 0.00005 3.51091 39. RY*( 8) C 2 0.00001 2.42479 40. RY*( 9) C 2 0.00000 1.78436 41. RY*( 10) C 2 0.00000 2.98038 42. RY*( 1) C 3 0.00487 1.27362 43. RY*( 2) C 3 0.00278 0.71127 44. RY*( 3) C 3 0.00061 1.93166 45. RY*( 4) C 3 0.00040 0.76509 46. RY*( 5) C 3 0.00023 1.10869 47. RY*( 6) C 3 0.00010 2.42257 48. RY*( 7) C 3 0.00005 3.51010 49. RY*( 8) C 3 0.00001 2.42607 50. RY*( 9) C 3 0.00000 1.78438 51. RY*( 10) C 3 0.00000 2.97994 52. RY*( 1) C 4 0.00487 1.27362 53. RY*( 2) C 4 0.00278 0.71129 54. RY*( 3) C 4 0.00061 1.93190 55. RY*( 4) C 4 0.00040 0.76483 56. RY*( 5) C 4 0.00023 1.10860 57. RY*( 6) C 4 0.00010 2.42249 58. RY*( 7) C 4 0.00005 3.50991 59. RY*( 8) C 4 0.00001 2.42502 60. RY*( 9) C 4 0.00000 1.78435 61. RY*( 10) C 4 0.00000 2.98116 62. RY*( 1) C 5 0.00487 1.27367 63. RY*( 2) C 5 0.00278 0.71129 64. RY*( 3) C 5 0.00061 1.93296 65. RY*( 4) C 5 0.00040 0.76392 66. RY*( 5) C 5 0.00023 1.10901 67. RY*( 6) C 5 0.00010 2.42260 68. RY*( 7) C 5 0.00005 3.51061 69. RY*( 8) C 5 0.00001 2.42571 70. RY*( 9) C 5 0.00000 1.78431 71. RY*( 10) C 5 0.00000 2.97957 72. RY*( 1) C 6 0.00487 1.27367 73. RY*( 2) C 6 0.00278 0.71130 74. RY*( 3) C 6 0.00061 1.93279 75. RY*( 4) C 6 0.00040 0.76402 76. RY*( 5) C 6 0.00023 1.10876 77. RY*( 6) C 6 0.00010 2.42267 78. RY*( 7) C 6 0.00005 3.51039 79. RY*( 8) C 6 0.00001 2.42628 80. RY*( 9) C 6 0.00000 1.78443 81. RY*( 10) C 6 0.00000 2.97960 82. RY*( 1) H 7 0.00082 0.58066 83. RY*( 2) H 7 0.00012 2.22914 84. RY*( 3) H 7 0.00006 2.53350 85. RY*( 4) H 7 0.00001 2.99554 86. RY*( 1) H 8 0.00082 0.58072 87. RY*( 2) H 8 0.00012 2.22912 88. RY*( 3) H 8 0.00006 2.53350 89. RY*( 4) H 8 0.00001 2.99546 90. RY*( 1) H 9 0.00082 0.58068 91. RY*( 2) H 9 0.00012 2.22909 92. RY*( 3) H 9 0.00006 2.53341 93. RY*( 4) H 9 0.00001 2.99540 94. RY*( 1) H 10 0.00082 0.58068 95. RY*( 2) H 10 0.00012 2.22909 96. RY*( 3) H 10 0.00006 2.53339 97. RY*( 4) H 10 0.00001 2.99539 98. RY*( 1) H 11 0.00082 0.58076 99. RY*( 2) H 11 0.00012 2.22906 100. RY*( 3) H 11 0.00006 2.53341 101. RY*( 4) H 11 0.00001 2.99525 102. RY*( 1) H 12 0.00082 0.58066 103. RY*( 2) H 12 0.00012 2.22914 104. RY*( 3) H 12 0.00006 2.53350 105. RY*( 4) H 12 0.00001 2.99555 106. BD*( 1) C 1 - C 2 0.01578 0.58944 107. BD*( 1) C 1 - C 6 0.01577 0.58989 108. BD*( 2) C 1 - C 6 0.33221 0.04303 116(v),111(v),75(g),25(g) 109. BD*( 1) C 1 - H 7 0.01261 0.46434 110. BD*( 1) C 2 - C 3 0.01576 0.59006 111. BD*( 2) C 2 - C 3 0.33213 0.04306 108(v),116(v),35(g),45(g) 112. BD*( 1) C 2 - H 8 0.01262 0.46427 113. BD*( 1) C 3 - C 4 0.01578 0.58904 114. BD*( 1) C 3 - H 9 0.01261 0.46423 115. BD*( 1) C 4 - C 5 0.01576 0.58990 116. BD*( 2) C 4 - C 5 0.33216 0.04302 108(v),111(v),65(g),55(g) 117. BD*( 1) C 4 - H 10 0.01261 0.46424 118. BD*( 1) C 5 - C 6 0.01578 0.58947 119. BD*( 1) C 5 - H 11 0.01262 0.46410 120. BD*( 1) C 6 - H 12 0.01261 0.46435 ------------------------------- Total Lewis 40.77276 ( 97.0780%) Valence non-Lewis 1.16681 ( 2.7781%) Rydberg non-Lewis 0.06043 ( 0.1439%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 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 --- -0.0010 -0.0008 -0.0005 55.9811 56.8433 59.3704 Low frequencies --- 421.8710 422.0833 626.3430 Diagonal vibrational polarizability: 0.2896868 0.2896750 3.3194834 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 -- 421.8710 422.0832 626.3430 Red. masses -- 3.1948 3.1939 6.2593 Frc consts -- 0.3350 0.3352 1.4468 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 -0.07 0.00 0.00 0.25 0.16 0.15 0.00 2 6 0.00 0.00 0.25 0.00 0.00 -0.07 0.29 -0.23 0.00 3 6 0.00 0.00 -0.18 0.00 0.00 -0.18 -0.13 -0.20 0.00 4 6 0.00 0.00 -0.07 0.00 0.00 0.25 -0.16 -0.15 0.00 5 6 0.00 0.00 0.25 0.00 0.00 -0.07 -0.29 0.23 0.00 6 6 0.00 0.00 -0.18 0.00 0.00 -0.18 0.13 0.20 0.00 7 1 0.00 0.00 -0.14 0.00 0.00 0.50 -0.15 0.19 0.00 8 1 0.00 0.00 0.50 0.00 0.00 -0.13 0.29 -0.22 0.00 9 1 0.00 0.00 -0.36 0.00 0.00 -0.37 -0.24 0.08 0.00 10 1 0.00 0.00 -0.14 0.00 0.00 0.50 0.15 -0.19 0.00 11 1 0.00 0.00 0.50 0.00 0.00 -0.13 -0.29 0.22 0.00 12 1 0.00 0.00 -0.36 0.00 0.00 -0.37 0.24 -0.08 0.00 4 5 6 A A A Frequencies -- 626.4282 717.7855 767.0784 Red. masses -- 6.2599 4.2035 1.0848 Frc consts -- 1.4473 1.2760 0.3761 IR Inten -- 0.0000 0.0000 72.5799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.33 0.00 0.00 0.00 0.22 0.00 0.00 0.03 2 6 0.10 0.12 0.00 0.00 0.00 -0.22 0.00 0.00 0.03 3 6 0.32 0.04 0.00 0.00 0.00 0.22 0.00 0.00 0.03 4 6 0.03 -0.33 0.00 0.00 0.00 -0.22 0.00 0.00 0.03 5 6 -0.10 -0.12 0.00 0.00 0.00 0.22 0.00 0.00 0.03 6 6 -0.32 -0.04 0.00 0.00 0.00 -0.22 0.00 0.00 0.03 7 1 0.14 0.31 0.00 0.00 0.00 0.34 0.00 0.00 -0.41 8 1 -0.11 -0.17 0.00 0.00 0.00 -0.34 0.00 0.00 -0.41 9 1 0.25 0.22 0.00 0.00 0.00 0.34 0.00 0.00 -0.41 10 1 -0.14 -0.31 0.00 0.00 0.00 -0.34 0.00 0.00 -0.41 11 1 0.11 0.17 0.00 0.00 0.00 0.34 0.00 0.00 -0.41 12 1 -0.25 -0.22 0.00 0.00 0.00 -0.34 0.00 0.00 -0.41 7 8 9 A A A Frequencies -- 918.2646 918.4270 1015.8675 Red. masses -- 1.2503 1.2503 6.5697 Frc consts -- 0.6212 0.6214 3.9946 IR Inten -- 0.0000 0.0001 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 0.04 0.29 0.00 2 6 0.00 0.00 0.02 0.00 0.00 -0.08 0.23 -0.18 0.00 3 6 0.00 0.00 0.08 0.00 0.00 -0.02 -0.27 -0.11 0.00 4 6 0.00 0.00 0.06 0.00 0.00 0.06 0.04 0.29 0.00 5 6 0.00 0.00 -0.02 0.00 0.00 0.08 0.23 -0.18 0.00 6 6 0.00 0.00 -0.08 0.00 0.00 0.02 -0.27 -0.11 0.00 7 1 0.00 0.00 0.40 0.00 0.00 0.40 0.04 0.28 0.00 8 1 0.00 0.00 -0.15 0.00 0.00 0.55 0.23 -0.17 0.02 9 1 0.00 0.00 -0.55 0.00 0.00 0.15 -0.26 -0.11 -0.02 10 1 0.00 0.00 -0.40 0.00 0.00 -0.40 0.04 0.28 0.00 11 1 0.00 0.00 0.15 0.00 0.00 -0.55 0.23 -0.17 0.02 12 1 0.00 0.00 0.55 0.00 0.00 -0.15 -0.26 -0.11 -0.02 10 11 12 A A A Frequencies -- 1018.1510 1018.2884 1022.3200 Red. masses -- 1.3117 1.3115 5.9750 Frc consts -- 0.8012 0.8012 3.6793 IR Inten -- 0.0000 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.07 -0.04 -0.27 0.00 2 6 0.00 0.00 -0.02 0.00 0.00 -0.09 0.22 -0.17 0.00 3 6 0.00 0.00 0.09 0.00 0.00 0.03 0.25 0.10 0.00 4 6 0.00 0.00 -0.07 0.00 0.00 0.07 0.03 0.27 0.00 5 6 0.00 0.00 -0.02 0.00 0.00 -0.09 -0.22 0.17 0.00 6 6 0.00 0.00 0.09 0.00 0.00 0.03 -0.25 -0.11 0.00 7 1 0.00 0.00 0.42 0.00 0.00 -0.39 -0.04 -0.30 0.00 8 1 0.00 0.00 0.12 0.00 0.00 0.56 0.24 -0.18 0.01 9 1 0.00 0.00 -0.54 0.00 0.00 -0.17 0.28 0.11 -0.01 10 1 0.00 0.00 0.42 0.00 0.00 -0.39 0.04 0.30 0.00 11 1 0.00 0.00 0.13 0.00 0.00 0.56 -0.24 0.18 0.00 12 1 0.00 0.00 -0.54 0.00 0.00 -0.17 -0.28 -0.12 0.00 13 14 15 A A A Frequencies -- 1055.5903 1080.8529 1081.0478 Red. masses -- 1.1938 1.7499 1.7487 Frc consts -- 0.7837 1.2044 1.2041 IR Inten -- 0.0001 2.8721 2.8704 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.01 0.12 0.00 -0.09 -0.02 0.00 2 6 0.00 0.00 0.05 -0.08 -0.05 0.00 0.08 -0.09 0.00 3 6 0.00 0.00 -0.05 0.10 -0.03 0.00 0.06 0.09 0.00 4 6 0.00 0.00 0.05 -0.01 0.12 0.00 -0.09 -0.02 0.00 5 6 0.00 0.00 -0.05 -0.08 -0.05 0.00 0.08 -0.09 0.00 6 6 0.00 0.00 0.05 0.10 -0.03 0.00 0.06 0.09 0.00 7 1 0.00 0.00 0.40 -0.11 0.14 0.00 -0.53 0.03 0.00 8 1 0.00 0.00 -0.40 -0.34 -0.39 0.00 0.01 -0.20 0.00 9 1 0.00 0.00 0.40 0.24 -0.33 0.00 -0.06 0.38 0.00 10 1 0.00 0.00 -0.41 -0.12 0.14 0.00 -0.53 0.03 0.00 11 1 0.00 0.00 0.41 -0.34 -0.39 0.00 0.01 -0.20 0.00 12 1 0.00 0.00 -0.40 0.24 -0.32 0.00 -0.06 0.38 0.00 16 17 18 A A A Frequencies -- 1203.5097 1222.9211 1223.0917 Red. masses -- 1.1342 1.1446 1.1443 Frc consts -- 0.9679 1.0085 1.0086 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.06 -0.01 0.00 -0.03 0.00 0.00 2 6 0.03 0.04 0.00 0.00 0.00 0.00 0.04 0.05 0.00 3 6 0.02 -0.04 0.00 0.02 -0.05 0.00 0.01 -0.03 0.00 4 6 -0.04 0.01 0.00 -0.06 0.01 0.00 0.03 0.00 0.00 5 6 0.03 0.03 0.00 0.00 0.00 0.00 -0.04 -0.05 0.00 6 6 0.02 -0.04 0.00 -0.02 0.05 0.00 -0.01 0.03 0.00 7 1 -0.40 0.05 0.00 0.52 -0.07 0.00 -0.24 0.03 0.00 8 1 0.25 0.32 0.00 -0.03 -0.04 0.00 0.35 0.46 0.00 9 1 0.16 -0.38 0.00 0.18 -0.43 0.00 0.12 -0.30 0.00 10 1 -0.40 0.05 0.00 -0.51 0.07 0.00 0.25 -0.03 0.00 11 1 0.25 0.32 0.00 0.03 0.04 0.00 -0.35 -0.46 0.00 12 1 0.16 -0.37 0.00 -0.18 0.44 0.00 -0.12 0.30 0.00 19 20 21 A A A Frequencies -- 1372.6870 1404.4917 1539.9302 Red. masses -- 5.1576 1.2503 1.9465 Frc consts -- 5.7259 1.4531 2.7196 IR Inten -- 0.0000 0.0000 6.7618 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.03 0.00 -0.06 0.01 0.00 0.01 -0.09 0.00 2 6 -0.15 -0.20 0.00 -0.04 -0.05 0.00 0.11 0.09 0.00 3 6 -0.10 0.23 0.00 0.02 -0.06 0.00 -0.10 0.08 0.00 4 6 0.25 -0.03 0.00 0.06 -0.01 0.00 0.02 -0.09 0.00 5 6 -0.15 -0.20 0.00 0.04 0.05 0.00 0.11 0.09 0.00 6 6 -0.10 0.23 0.00 -0.02 0.06 0.00 -0.09 0.08 0.00 7 1 -0.32 0.04 0.00 0.40 -0.05 0.00 -0.11 -0.10 0.00 8 1 0.19 0.25 0.00 0.24 0.32 0.00 -0.28 -0.43 0.00 9 1 0.13 -0.30 0.00 -0.16 0.37 0.00 0.09 -0.41 0.00 10 1 -0.32 0.04 0.00 -0.40 0.05 0.00 -0.11 -0.10 0.00 11 1 0.19 0.26 0.00 -0.24 -0.32 0.00 -0.28 -0.43 0.00 12 1 0.12 -0.30 0.00 0.16 -0.37 0.00 0.09 -0.41 0.00 22 23 24 A A A Frequencies -- 1540.0247 1663.3996 1663.8584 Red. masses -- 1.9478 5.0446 5.0494 Frc consts -- 2.7218 8.2238 8.2361 IR Inten -- 6.7627 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.00 0.29 -0.09 0.00 0.13 0.12 0.00 2 6 -0.04 0.09 0.00 -0.14 0.05 0.00 -0.17 -0.27 0.00 3 6 -0.03 -0.11 0.00 0.18 -0.19 0.00 0.02 0.23 0.00 4 6 0.14 0.00 0.00 -0.29 0.09 0.00 -0.13 -0.12 0.00 5 6 -0.04 0.09 0.00 0.14 -0.04 0.00 0.17 0.26 0.00 6 6 -0.03 -0.11 0.00 -0.18 0.19 0.00 -0.02 -0.23 0.00 7 1 -0.53 0.09 0.00 -0.41 -0.01 0.00 -0.13 0.17 0.00 8 1 -0.19 -0.08 0.00 -0.09 0.15 0.00 0.28 0.32 0.00 9 1 -0.21 0.29 0.00 -0.04 0.35 0.00 0.22 -0.20 0.00 10 1 -0.53 0.09 0.00 0.40 0.00 0.00 0.13 -0.17 0.00 11 1 -0.19 -0.08 0.00 0.08 -0.15 0.00 -0.28 -0.32 0.00 12 1 -0.21 0.29 0.00 0.03 -0.35 0.00 -0.22 0.20 0.00 25 26 27 A A A Frequencies -- 3048.6709 3058.5749 3059.0421 Red. masses -- 1.0828 1.0876 1.0876 Frc consts -- 5.9295 5.9946 5.9964 IR Inten -- 0.0083 0.0265 0.0050 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 -0.04 0.00 2 6 -0.03 0.02 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 3 6 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.04 -0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.04 0.00 5 6 -0.03 0.02 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 6 6 0.03 0.01 0.00 0.02 0.01 0.00 0.04 0.02 0.00 7 1 0.05 0.38 0.00 -0.03 -0.26 0.00 0.07 0.52 0.00 8 1 0.32 -0.24 0.00 -0.46 0.35 0.00 0.04 -0.03 0.00 9 1 -0.38 -0.16 0.00 0.31 0.13 0.00 0.43 0.18 0.00 10 1 0.05 0.42 0.00 0.03 0.24 0.00 -0.07 -0.50 0.00 11 1 0.34 -0.26 0.00 0.46 -0.35 0.00 -0.01 0.01 0.00 12 1 -0.37 -0.15 0.00 -0.27 -0.11 0.00 -0.45 -0.19 0.00 28 29 30 A A A Frequencies -- 3075.2016 3075.6236 3086.6245 Red. masses -- 1.0963 1.0963 1.1010 Frc consts -- 6.1084 6.1101 6.1805 IR Inten -- 51.5867 51.5228 0.0472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 0.04 0.00 0.00 0.04 0.00 2 6 0.04 -0.03 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 3 6 0.02 0.01 0.00 0.04 0.02 0.00 -0.03 -0.01 0.00 4 6 -0.01 -0.03 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 5 6 0.04 -0.03 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 6 6 0.03 0.01 0.00 0.04 0.01 0.00 0.04 0.01 0.00 7 1 0.04 0.27 0.00 -0.06 -0.49 0.00 -0.05 -0.42 0.00 8 1 -0.46 0.35 0.00 0.00 0.01 0.00 0.33 -0.25 0.00 9 1 -0.26 -0.11 0.00 -0.46 -0.19 0.00 0.37 0.15 0.00 10 1 0.04 0.29 0.00 -0.06 -0.51 0.00 0.05 0.39 0.00 11 1 -0.45 0.34 0.00 0.02 -0.01 0.00 -0.31 0.23 0.00 12 1 -0.29 -0.13 0.00 -0.45 -0.18 0.00 -0.39 -0.16 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 -- 317.36931 317.38611 634.75539 X 0.99863 0.05231 0.00002 Y -0.05231 0.99863 0.00000 Z -0.00002 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27291 0.27290 0.13645 Rotational constants (GHZ): 5.68656 5.68626 2.84321 Zero-point vibrational energy 262867.7 (Joules/Mol) 62.82689 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 606.98 607.28 901.17 901.29 1032.73 (Kelvin) 1103.65 1321.18 1321.41 1461.60 1464.89 1465.09 1470.89 1518.76 1555.10 1555.38 1731.58 1759.51 1759.75 1974.99 2020.75 2215.61 2215.75 2393.26 2393.92 4386.35 4400.60 4401.27 4424.52 4425.13 4440.96 Zero-point correction= 0.100121 (Hartree/Particle) Thermal correction to Energy= 0.104414 Thermal correction to Enthalpy= 0.105358 Thermal correction to Gibbs Free Energy= 0.072694 Sum of electronic and zero-point Energies= -232.157408 Sum of electronic and thermal Energies= -232.153115 Sum of electronic and thermal Enthalpies= -232.152171 Sum of electronic and thermal Free Energies= -232.184835 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.521 16.573 68.747 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.661 Vibrational 63.743 10.611 4.106 Vibration 1 0.784 1.423 0.886 Vibration 2 0.784 1.422 0.885 Q Log10(Q) Ln(Q) Total Bot 0.365547D-33 -33.437057 -76.991669 Total V=0 0.412401D+13 12.615320 29.047847 Vib (Bot) 0.149014D-45 -45.826772 -105.520042 Vib (Bot) 1 0.415620D+00 -0.381303 -0.877984 Vib (Bot) 2 0.415343D+00 -0.381593 -0.878649 Vib (V=0) 0.168114D+01 0.225604 0.519473 Vib (V=0) 1 0.115018D+01 0.060768 0.139922 Vib (V=0) 2 0.115001D+01 0.060701 0.139769 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.905161D+05 4.956726 11.413283 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004766787 -0.008465426 -0.000014773 2 6 0.004733003 -0.008618757 0.000121131 3 6 0.009679872 0.000386317 -0.000048270 4 6 0.005121028 0.008193019 0.000032795 5 6 -0.005014533 0.008471161 0.000011915 6 6 -0.009723514 0.000106751 -0.000055607 7 1 0.004336038 0.007506519 0.000001333 8 1 -0.004325352 0.007536992 -0.000045550 9 1 -0.008715022 -0.000004668 -0.000007809 10 1 -0.004388129 -0.007530346 -0.000016832 11 1 0.004399578 -0.007573342 0.000015660 12 1 0.008663818 -0.000008219 0.000006007 ------------------------------------------------------------------- Cartesian Forces: Max 0.009723514 RMS 0.005333617 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 --- 0.01646 0.01647 0.03503 0.03519 0.05368 Eigenvalues --- 0.05370 0.05681 0.06643 0.06643 0.08402 Eigenvalues --- 0.08406 0.10280 0.10281 0.17422 0.18502 Eigenvalues --- 0.19419 0.19426 0.20176 0.28381 0.37698 Eigenvalues --- 0.37702 0.64440 0.64458 0.83206 0.89789 Eigenvalues --- 0.98992 1.08391 1.08418 1.28114 1.28196 Angle between quadratic step and forces= 42.16 degrees. Linear search not attempted -- first point. TrRot= -0.000026 -0.000013 0.000097 -0.000002 -0.000023 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.63517 -0.00477 0.00000 -0.00115 -0.00117 -2.63634 Y1 2.84883 -0.00847 0.00000 -0.00230 -0.00230 2.84653 Z1 0.00000 -0.00001 0.00000 0.00002 0.00006 0.00006 X2 0.00130 0.00473 0.00000 0.00110 0.00109 0.00239 Y2 2.84883 -0.00862 0.00000 -0.00242 -0.00243 2.84640 Z2 0.00000 0.00012 0.00000 0.00078 0.00088 0.00088 X3 1.31946 0.00968 0.00000 0.00240 0.00240 1.32185 Y3 5.13115 0.00039 0.00000 0.00039 0.00037 5.13152 Z3 0.00000 -0.00005 0.00000 -0.00027 -0.00015 -0.00015 X4 0.00108 0.00512 0.00000 0.00151 0.00152 0.00260 Y4 7.41490 0.00819 0.00000 0.00190 0.00189 7.41679 Z4 -0.00227 0.00003 0.00000 0.00018 0.00028 -0.00199 X5 -2.63476 -0.00501 0.00000 -0.00136 -0.00136 -2.63612 Y5 7.41476 0.00847 0.00000 0.00217 0.00216 7.41692 Z5 -0.00317 0.00001 0.00000 0.00033 0.00037 -0.00280 X6 -3.95303 -0.00972 0.00000 -0.00255 -0.00256 -3.95559 Y6 5.13158 0.00011 0.00000 0.00020 0.00021 5.13178 Z6 -0.00129 -0.00006 0.00000 -0.00050 -0.00050 -0.00179 X7 -3.67406 0.00434 0.00000 0.01172 0.01170 -3.66236 Y7 1.04922 0.00751 0.00000 0.02036 0.02036 1.06958 Z7 0.00085 0.00000 0.00000 0.00003 0.00004 0.00089 X8 1.03972 -0.00433 0.00000 -0.01149 -0.01151 1.02821 Y8 1.04884 0.00754 0.00000 0.02051 0.02049 1.06934 Z8 0.00248 -0.00005 0.00000 -0.00017 -0.00005 0.00243 X9 3.39755 -0.00872 0.00000 -0.02380 -0.02381 3.37374 Y9 5.13130 0.00000 0.00000 0.00016 0.00013 5.13143 Z9 0.00120 -0.00001 0.00000 -0.00078 -0.00061 0.00059 X10 1.04081 -0.00439 0.00000 -0.01215 -0.01214 1.02866 Y10 9.21419 -0.00753 0.00000 -0.02047 -0.02048 9.19371 Z10 -0.00238 -0.00002 0.00000 -0.00043 -0.00031 -0.00268 X11 -3.67434 0.00440 0.00000 0.01234 0.01235 -3.66199 Y11 9.21431 -0.00757 0.00000 -0.02037 -0.02037 9.19393 Z11 -0.00497 0.00002 0.00000 0.00072 0.00073 -0.00424 X12 -6.03098 0.00866 0.00000 0.02350 0.02349 -6.00749 Y12 5.13192 -0.00001 0.00000 -0.00002 -0.00001 5.13191 Z12 -0.00163 0.00001 0.00000 -0.00070 -0.00074 -0.00237 Item Value Threshold Converged? Maximum Force 0.009724 0.000450 NO RMS Force 0.005334 0.000300 NO Maximum Displacement 0.023806 0.001800 NO RMS Displacement 0.009716 0.001200 NO Predicted change in Energy=-6.914268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-103|Freq|RB3LYP|6-31G(d,p)|C6H6|NT814|04-Ma y-2018|0||# freq b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=g rid=ultrafine||Benzene freq||0,1|C,-1.39447236,1.50753767,0.|C,0.00068 764,1.50753767,0.|C,0.69822564,2.71528867,0.|C,0.00057164,3.92379767,- 0.001199|C,-1.39425336,3.92371967,-0.001678|C,-2.09185436,2.71551367,- 0.000682|H,-1.94423136,0.55522067,0.00045|H,0.55019564,0.55502467,0.00 1315|H,1.79790564,2.71536867,0.000634|H,0.55077164,4.87594067,-0.00125 8|H,-1.94437536,4.87600067,-0.002631|H,-3.19145836,2.71569667,-0.00086 2||Version=EM64W-G09RevD.01|State=1-A|HF=-232.2575294|RMSD=7.434e-009| RMSF=5.334e-003|ZeroPoint=0.100121|Thermal=0.1044142|Dipole=-0.000026, 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2457,0.00000072,-0.00000460,-0.00384032,0.00004466,-0.00002296,0.02899 285||0.00476679,0.00846543,0.00001477,-0.00473300,0.00861876,-0.000121 13,-0.00967987,-0.00038632,0.00004827,-0.00512103,-0.00819302,-0.00003 279,0.00501453,-0.00847116,-0.00001191,0.00972351,-0.00010675,0.000055 61,-0.00433604,-0.00750652,-0.00000133,0.00432535,-0.00753699,0.000045 55,0.00871502,0.00000467,0.00000781,0.00438813,0.00753035,0.00001683,- 0.00439958,0.00757334,-0.00001566,-0.00866382,0.00000822,-0.00000601|| |@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 2 minutes 49.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 04 14:00:46 2018.