Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8668. 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 03-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jko116\inorganic second year lab\benzene frequency jko .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) 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=3,18=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 frequency jko --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.33579 -0.4063 0. C -0.31591 -1.35997 0.00007 C 1.01975 -0.95367 -0.00006 C 1.33575 0.40642 0.00001 C 0.31602 1.35994 0.00006 C -1.01983 0.95359 -0.00006 H -2.37481 -0.72248 -0.00007 H -0.56184 -2.41783 0.00008 H 1.81311 -1.69536 -0.00015 H 2.37485 0.72232 0.00001 H 0.5617 2.41785 0.00002 H -1.81301 1.69547 -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 -1.335788 -0.406304 0.000004 2 6 0 -0.315909 -1.359968 0.000067 3 6 0 1.019747 -0.953667 -0.000055 4 6 0 1.335753 0.406416 0.000008 5 6 0 0.316023 1.359939 0.000061 6 6 0 -1.019826 0.953585 -0.000057 7 1 0 -2.374810 -0.722475 -0.000065 8 1 0 -0.561835 -2.417831 0.000078 9 1 0 1.813106 -1.695356 -0.000148 10 1 0 2.374849 0.722323 0.000009 11 1 0 0.561700 2.417853 0.000015 12 1 0 -1.813008 1.695474 -0.000059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396291 0.000000 3 C 2.418295 1.396086 0.000000 4 C 2.792426 2.418284 1.396311 0.000000 5 C 2.418283 2.792352 2.418264 1.396086 0.000000 6 C 1.396112 2.418269 2.792395 2.418294 1.396287 7 H 1.086062 2.155335 3.402421 3.878488 3.402504 8 H 2.155283 1.086073 2.155267 3.402530 3.878425 9 H 3.402527 2.155270 1.086058 2.155298 3.402365 10 H 3.878482 3.402369 2.155283 1.086056 2.155300 11 H 3.402400 3.878418 3.402492 2.155235 1.086066 12 H 2.155275 3.402504 3.878460 3.402406 2.155309 6 7 8 9 10 6 C 0.000000 7 H 2.155263 0.000000 8 H 3.402382 2.482158 0.000000 9 H 3.878452 4.299435 2.482401 0.000000 10 H 3.402543 4.964544 4.299381 2.482081 0.000000 11 H 2.155297 4.299390 4.964491 4.299361 2.482404 12 H 1.086065 2.482358 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 -1.337106 0.401947 -0.000004 2 6 0 -0.320341 1.358931 -0.000067 3 6 0 1.016632 0.956987 0.000055 4 6 0 1.337071 -0.402059 -0.000008 5 6 0 0.320455 -1.358902 -0.000061 6 6 0 -1.016712 -0.956905 0.000057 7 1 0 -2.377153 0.714728 0.000065 8 1 0 -0.569715 2.415986 -0.000078 9 1 0 1.807569 1.701258 0.000148 10 1 0 2.377191 -0.714576 -0.000009 11 1 0 0.569580 -2.416009 -0.000015 12 1 0 -1.807471 -1.701376 0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6908685 5.6907075 2.8453940 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 203.2654349434 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) = -232.258204162 A.U. after 10 cycles NFock= 10 Conv=0.96D-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 0.10775178D+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 5.52D+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 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 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 0.30072 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 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18793 -10.18766 -10.18766 -10.18711 -10.18711 1 1 C 1S 0.40670 -0.52400 0.23125 0.52341 -0.23477 2 2S 0.01982 -0.02597 0.01146 0.02634 -0.01181 3 2PX -0.00013 -0.00004 -0.00008 0.00013 -0.00013 4 2PY 0.00004 -0.00012 -0.00026 -0.00014 -0.00018 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00256 0.00530 -0.00235 -0.01057 0.00474 7 3PX 0.00033 0.00056 0.00022 -0.00211 0.00141 8 3PY -0.00010 0.00046 0.00137 0.00127 0.00098 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00394 0.00497 -0.00222 -0.00468 0.00203 11 4YY -0.00403 0.00507 -0.00221 -0.00456 0.00212 12 4ZZ -0.00408 0.00509 -0.00225 -0.00496 0.00223 13 4XY -0.00004 0.00001 -0.00005 -0.00002 -0.00011 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.40517 -0.06017 0.56947 -0.05856 0.57075 17 2S 0.01974 -0.00298 0.02822 -0.00295 0.02872 18 2PX -0.00003 -0.00029 -0.00003 0.00022 0.00007 19 2PY 0.00013 -0.00007 -0.00001 0.00007 -0.00017 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00254 0.00060 -0.00574 0.00120 -0.01150 22 3PX 0.00008 0.00146 0.00006 -0.00137 -0.00074 23 3PY -0.00034 0.00030 0.00046 -0.00061 0.00249 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00402 0.00057 -0.00551 0.00057 -0.00500 26 4YY -0.00392 0.00059 -0.00541 0.00047 -0.00508 27 4ZZ -0.00406 0.00058 -0.00553 0.00055 -0.00541 28 4XY -0.00003 0.00004 -0.00002 -0.00012 0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.40453 0.46288 0.33831 -0.46436 -0.33581 32 2S 0.01971 0.02294 0.01677 -0.02336 -0.01690 33 2PX 0.00010 -0.00012 0.00017 0.00002 0.00021 34 2PY 0.00009 0.00013 -0.00018 0.00020 -0.00006 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00254 -0.00466 -0.00343 0.00932 0.00677 37 3PX -0.00026 0.00086 -0.00064 -0.00093 -0.00193 38 3PY -0.00024 -0.00041 0.00107 -0.00206 -0.00017 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00396 -0.00441 -0.00327 0.00417 0.00287 41 4YY -0.00397 -0.00446 -0.00321 0.00403 0.00306 42 4ZZ -0.00406 -0.00450 -0.00329 0.00440 0.00318 43 4XY 0.00007 0.00005 0.00004 0.00003 0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.40431 0.52491 -0.23217 0.52192 -0.23511 47 2S 0.01970 0.02601 -0.01151 0.02626 -0.01183 48 2PX 0.00013 -0.00004 -0.00008 -0.00013 0.00013 49 2PY -0.00004 -0.00012 -0.00026 0.00014 0.00018 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00254 -0.00530 0.00236 -0.01048 0.00473 52 3PX -0.00033 0.00056 0.00022 0.00208 -0.00141 53 3PY 0.00010 0.00046 0.00137 -0.00126 -0.00099 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00391 -0.00498 0.00223 -0.00466 0.00203 56 4YY -0.00401 -0.00508 0.00222 -0.00455 0.00212 57 4ZZ -0.00405 -0.00510 0.00226 -0.00495 0.00223 58 4XY -0.00004 -0.00001 0.00005 -0.00002 -0.00011 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.40402 0.06324 -0.56922 -0.05689 0.57080 62 2S 0.01969 0.00313 -0.02821 -0.00286 0.02872 63 2PX 0.00003 -0.00029 -0.00003 -0.00022 -0.00006 64 2PY -0.00013 -0.00007 -0.00001 -0.00007 0.00017 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00252 -0.00064 0.00573 0.00112 -0.01148 67 3PX -0.00008 0.00146 0.00006 0.00138 0.00073 68 3PY 0.00034 0.00030 0.00045 0.00057 -0.00248 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00401 -0.00059 0.00550 0.00055 -0.00500 71 4YY -0.00391 -0.00062 0.00541 0.00045 -0.00508 72 4ZZ -0.00405 -0.00061 0.00553 0.00054 -0.00541 73 4XY -0.00003 -0.00004 0.00002 -0.00012 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.40607 -0.46184 -0.33932 -0.46623 -0.33362 77 2S 0.01979 -0.02289 -0.01682 -0.02346 -0.01679 78 2PX -0.00010 -0.00012 0.00017 -0.00002 -0.00021 79 2PY -0.00009 0.00013 -0.00018 -0.00020 0.00006 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00256 0.00466 0.00344 0.00941 0.00672 82 3PX 0.00025 0.00087 -0.00063 0.00096 0.00192 83 3PY 0.00024 -0.00040 0.00107 0.00209 0.00016 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00397 0.00440 0.00328 0.00419 0.00285 86 4YY -0.00398 0.00445 0.00322 0.00405 0.00304 87 4ZZ -0.00407 0.00449 0.00330 0.00442 0.00316 88 4XY 0.00007 -0.00005 -0.00004 0.00003 0.00003 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00020 0.00027 -0.00012 -0.00028 0.00012 92 2S 0.00089 -0.00077 0.00034 0.00045 -0.00020 93 3PX -0.00003 0.00010 -0.00004 -0.00018 0.00007 94 3PY 0.00001 -0.00002 0.00002 0.00004 -0.00005 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00020 0.00003 -0.00029 0.00003 -0.00030 97 2S 0.00089 -0.00009 0.00084 -0.00005 0.00049 98 3PX -0.00001 0.00001 -0.00002 0.00003 -0.00004 99 3PY 0.00003 -0.00001 0.00010 -0.00001 0.00020 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00020 -0.00024 -0.00017 0.00025 0.00018 102 2S 0.00089 0.00068 0.00050 -0.00041 -0.00029 103 3PX 0.00002 0.00007 0.00004 -0.00013 -0.00007 104 3PY 0.00002 0.00005 0.00005 -0.00010 -0.00010 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00020 -0.00027 0.00012 -0.00028 0.00012 107 2S 0.00089 0.00077 -0.00034 0.00045 -0.00020 108 3PX 0.00003 0.00010 -0.00004 0.00018 -0.00007 109 3PY -0.00001 -0.00002 0.00002 -0.00004 0.00005 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00020 -0.00003 0.00029 0.00003 -0.00030 112 2S 0.00089 0.00009 -0.00084 -0.00005 0.00050 113 3PX 0.00001 0.00001 -0.00002 -0.00003 0.00004 114 3PY -0.00003 -0.00001 0.00010 0.00001 -0.00020 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00020 0.00024 0.00017 0.00025 0.00018 117 2S 0.00089 -0.00068 -0.00050 -0.00040 -0.00029 118 3PX -0.00002 0.00007 0.00004 0.00013 0.00007 119 3PY -0.00002 0.00005 0.00005 0.00010 0.00010 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18684 -0.84678 -0.74005 -0.74005 -0.59740 1 1 C 1S 0.40397 -0.09417 0.11120 -0.06948 -0.09610 2 2S 0.02091 0.18013 -0.21918 0.13695 0.19880 3 2PX 0.00020 0.05972 -0.03762 -0.01557 -0.03920 4 2PY -0.00006 -0.01797 -0.05233 -0.09730 0.08797 5 2PZ 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 107 2S 0.00000 0.00002 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00090 -0.00453 0.00000 -0.00005 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 8 H 1S 0.22183 97 2S 0.12068 0.17049 98 3PX 0.00000 0.00000 0.00015 99 3PY 0.00000 0.00000 0.00000 0.00052 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 101 9 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 102 2S -0.00090 -0.00453 -0.00005 0.00000 0.00000 103 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00002 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 9 H 1S 0.22184 102 2S 0.12067 0.17049 103 3PX 0.00000 0.00000 0.00034 104 3PY 0.00000 0.00000 0.00000 0.00032 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 106 10 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 107 2S -0.00090 -0.00453 0.00000 -0.00005 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00002 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 10 H 1S 0.22184 107 2S 0.12067 0.17048 108 3PX 0.00000 0.00000 0.00050 109 3PY 0.00000 0.00000 0.00000 0.00016 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 111 11 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 112 2S -0.00090 -0.00453 -0.00003 -0.00003 0.00000 113 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 11 H 1S 0.22184 112 2S 0.12068 0.17049 113 3PX 0.00000 0.00000 0.00015 114 3PY 0.00000 0.00000 0.00000 0.00052 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 116 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00090 -0.00453 -0.00005 0.00000 0.00000 118 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.22183 117 2S 0.12067 0.17049 118 3PX 0.00000 0.00000 0.00034 119 3PY 0.00000 0.00000 0.00000 0.00032 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71314 3 2PX 0.74689 4 2PY 0.76011 5 2PZ 0.56284 6 3S 0.50814 7 3PX 0.21038 8 3PY 0.16880 9 3PZ 0.42622 10 4XX 0.00041 11 4YY 0.00009 12 4ZZ -0.02442 13 4XY 0.01172 14 4XZ 0.00243 15 4YZ 0.00577 16 2 C 1S 1.99192 17 2S 0.71314 18 2PX 0.76059 19 2PY 0.74641 20 2PZ 0.56284 21 3S 0.50813 22 3PX 0.16728 23 3PY 0.21190 24 3PZ 0.42621 25 4XX 0.00022 26 4YY 0.00056 27 4ZZ -0.02442 28 4XY 0.01144 29 4XZ 0.00589 30 4YZ 0.00231 31 3 C 1S 1.99192 32 2S 0.71314 33 2PX 0.75306 34 2PY 0.75394 35 2PZ 0.56284 36 3S 0.50814 37 3PX 0.19107 38 3PY 0.18811 39 3PZ 0.42622 40 4XX -0.00067 41 4YY -0.00070 42 4ZZ -0.02442 43 4XY 0.01358 44 4XZ 0.00398 45 4YZ 0.00422 46 4 C 1S 1.99192 47 2S 0.71314 48 2PX 0.74693 49 2PY 0.76007 50 2PZ 0.56284 51 3S 0.50814 52 3PX 0.21035 53 3PY 0.16883 54 3PZ 0.42622 55 4XX 0.00042 56 4YY 0.00009 57 4ZZ -0.02442 58 4XY 0.01171 59 4XZ 0.00243 60 4YZ 0.00577 61 5 C 1S 1.99192 62 2S 0.71314 63 2PX 0.76056 64 2PY 0.74644 65 2PZ 0.56284 66 3S 0.50813 67 3PX 0.16730 68 3PY 0.21187 69 3PZ 0.42621 70 4XX 0.00022 71 4YY 0.00057 72 4ZZ -0.02442 73 4XY 0.01143 74 4XZ 0.00589 75 4YZ 0.00231 76 6 C 1S 1.99192 77 2S 0.71314 78 2PX 0.75299 79 2PY 0.75401 80 2PZ 0.56284 81 3S 0.50814 82 3PX 0.19112 83 3PY 0.18806 84 3PZ 0.42622 85 4XX -0.00067 86 4YY -0.00069 87 4ZZ -0.02442 88 4XY 0.01358 89 4XZ 0.00398 90 4YZ 0.00422 91 7 H 1S 0.53873 92 2S 0.36397 93 3PX 0.00767 94 3PY 0.00246 95 3PZ 0.00275 96 8 H 1S 0.53873 97 2S 0.36398 98 3PX 0.00228 99 3PY 0.00785 100 3PZ 0.00275 101 9 H 1S 0.53873 102 2S 0.36397 103 3PX 0.00525 104 3PY 0.00488 105 3PZ 0.00275 106 10 H 1S 0.53873 107 2S 0.36397 108 3PX 0.00767 109 3PY 0.00246 110 3PZ 0.00275 111 11 H 1S 0.53873 112 2S 0.36398 113 3PX 0.00228 114 3PY 0.00785 115 3PZ 0.00275 116 12 H 1S 0.53873 117 2S 0.36397 118 3PX 0.00525 119 3PY 0.00488 120 3PZ 0.00275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803177 0.549449 -0.035801 -0.040520 -0.035802 0.549604 2 C 0.549449 4.803159 0.549617 -0.035802 -0.040525 -0.035803 3 C -0.035801 0.549617 4.803178 0.549444 -0.035802 -0.040521 4 C -0.040520 -0.035802 0.549444 4.803172 0.549614 -0.035801 5 C -0.035802 -0.040525 -0.035802 0.549614 4.803155 0.549454 6 C 0.549604 -0.035803 -0.040521 -0.035801 0.549454 4.803181 7 H 0.368561 -0.042249 0.004828 0.000601 0.004829 -0.042251 8 H -0.042254 0.368558 -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 0.368558 -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 0.634544 -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 0.634545 -0.006455 12 H -0.006454 -0.000189 0.000015 -0.000189 -0.006455 0.634531 Mulliken charges: 1 1 C -0.084422 2 C -0.084414 3 C -0.084429 4 C -0.084420 5 C -0.084413 6 C -0.084429 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 0.000002 2 C 0.000004 3 C -0.000007 4 C 0.000004 5 C 0.000004 6 C -0.000007 APT charges: 1 1 C -0.015272 2 C -0.015238 3 C -0.015276 4 C -0.015274 5 C -0.015239 6 C -0.015274 7 H 0.015270 8 H 0.015250 9 H 0.015267 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 0.000012 3 C -0.000009 4 C -0.000004 5 C 0.000011 6 C -0.000007 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= 2.3524 ZZ= -4.7058 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0022 YYY= -0.0017 ZZZ= 0.0001 XYY= -0.0021 XXY= 0.0018 XXZ= 0.0007 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.6754 YYYY= -270.6768 ZZZZ= -39.8988 XXXY= 0.0005 XXXZ= -0.0003 YYYX= 0.0005 YYYZ= -0.0003 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -90.2257 XXZZ= -60.4101 YYZZ= -60.4089 XXYZ= 0.0007 YYXZ= 0.0005 ZZXY= 0.0000 N-N= 2.032654349434D+02 E-N=-9.439024532240D+02 KE= 2.299466468017D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187926 15.870317 2 O -10.187661 15.875473 3 O -10.187660 15.875472 4 O -10.187108 15.885358 5 O -10.187107 15.885358 6 O -10.186841 15.893477 7 O -0.846776 1.490473 8 O -0.740049 1.605422 9 O -0.740048 1.605408 10 O -0.597405 1.464527 11 O -0.597401 1.464492 12 O -0.517948 0.936805 13 O -0.458218 1.301995 14 O -0.438542 1.446482 15 O -0.416568 1.212111 16 O -0.416563 1.212123 17 O -0.359978 0.932324 18 O -0.339624 1.390291 19 O -0.339604 1.390295 20 O -0.246912 1.117568 21 O -0.246909 1.117556 22 V 0.002668 1.352464 23 V 0.002677 1.352463 24 V 0.091169 0.908910 25 V 0.145165 0.956712 26 V 0.145165 0.956707 27 V 0.161900 1.640307 28 V 0.181869 1.212425 29 V 0.181876 1.212421 30 V 0.190745 1.131408 31 V 0.300725 1.472913 32 V 0.300735 1.472933 33 V 0.318202 1.525545 34 V 0.318222 1.525511 35 V 0.467260 1.458982 36 V 0.527004 1.993608 37 V 0.548338 2.908082 38 V 0.550400 1.681354 39 V 0.561149 1.936006 40 V 0.591841 1.506229 41 V 0.601244 2.488805 42 V 0.601256 2.488803 43 V 0.601535 2.040075 44 V 0.601537 2.040080 45 V 0.624668 1.981556 46 V 0.624669 1.981546 47 V 0.667124 2.202976 48 V 0.667126 2.202996 49 V 0.742514 2.250300 50 V 0.819897 2.601622 51 V 0.819898 2.601591 52 V 0.826321 2.918580 53 V 0.844275 2.381450 54 V 0.844280 2.381473 55 V 0.924659 2.493149 56 V 0.936994 2.434561 57 V 0.937008 2.434639 58 V 0.958454 2.939242 59 V 1.078921 2.075265 60 V 1.078927 2.075273 61 V 1.129609 2.258497 62 V 1.129636 2.258496 63 V 1.201794 2.358458 64 V 1.261739 2.396463 65 V 1.300379 2.363396 66 V 1.406662 2.491290 67 V 1.406669 2.491297 68 V 1.428364 2.555566 69 V 1.428384 2.555586 70 V 1.431620 2.479005 71 V 1.431636 2.479002 72 V 1.750026 2.893981 73 V 1.757840 3.068525 74 V 1.814893 3.088131 75 V 1.882140 2.983728 76 V 1.923761 3.299620 77 V 1.923774 3.299630 78 V 1.969143 3.307618 79 V 1.969146 3.307618 80 V 1.978028 3.022648 81 V 1.978036 3.022662 82 V 2.023835 2.966076 83 V 2.074175 3.347336 84 V 2.074178 3.347390 85 V 2.296531 3.515726 86 V 2.296551 3.515687 87 V 2.356669 3.484745 88 V 2.356714 3.484754 89 V 2.366987 3.251798 90 V 2.411033 3.272241 91 V 2.414942 3.342705 92 V 2.414973 3.342807 93 V 2.443306 3.813941 94 V 2.443323 3.813925 95 V 2.494625 4.091541 96 V 2.494652 4.091604 97 V 2.525972 3.849208 98 V 2.593374 3.753146 99 V 2.600374 3.594356 100 V 2.600382 3.594364 101 V 2.657888 3.926158 102 V 2.771965 3.826401 103 V 2.811478 4.249485 104 V 2.811513 4.249481 105 V 3.049297 4.437290 106 V 3.049329 4.437439 107 V 3.192655 5.012976 108 V 3.235281 4.849011 109 V 3.248148 4.868904 110 V 3.248162 4.868849 111 V 3.394790 4.946378 112 V 3.509238 5.397569 113 V 3.509259 5.397619 114 V 3.952914 5.926575 115 V 4.130472 10.116780 116 V 4.161866 10.149945 117 V 4.161871 10.149968 118 V 4.439049 9.908767 119 V 4.439051 9.908743 120 V 4.830927 10.081129 Total kinetic energy from orbitals= 2.299466468017D+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 ******************************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 frequency jko 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) 1.99910 -10.04019 2 C 1 S Val( 2S) 0.96398 -0.16543 3 C 1 S Ryd( 3S) 0.00055 1.21892 4 C 1 S Ryd( 4S) 0.00003 4.03371 5 C 1 px Val( 2p) 1.18805 -0.04686 6 C 1 px Ryd( 3p) 0.00514 1.09045 7 C 1 py Val( 2p) 1.07564 -0.03088 8 C 1 py Ryd( 3p) 0.00442 0.73300 9 C 1 pz Val( 2p) 0.99845 -0.09664 10 C 1 pz Ryd( 3p) 0.00061 0.62618 11 C 1 dxy Ryd( 3d) 0.00066 2.49597 12 C 1 dxz Ryd( 3d) 0.00032 1.91058 13 C 1 dyz Ryd( 3d) 0.00049 1.94883 14 C 1 dx2y2 Ryd( 3d) 0.00071 2.54592 15 C 1 dz2 Ryd( 3d) 0.00037 2.35778 16 C 2 S Cor( 1S) 1.99910 -10.04019 17 C 2 S Val( 2S) 0.96397 -0.16542 18 C 2 S Ryd( 3S) 0.00055 1.21892 19 C 2 S Ryd( 4S) 0.00003 4.03371 20 C 2 px Val( 2p) 1.07158 -0.03029 21 C 2 px Ryd( 3p) 0.00439 0.72007 22 C 2 py Val( 2p) 1.19212 -0.04744 23 C 2 py Ryd( 3p) 0.00517 1.10340 24 C 2 pz Val( 2p) 0.99846 -0.09664 25 C 2 pz Ryd( 3p) 0.00061 0.62618 26 C 2 dxy Ryd( 3d) 0.00064 2.48264 27 C 2 dxz Ryd( 3d) 0.00050 1.95023 28 C 2 dyz Ryd( 3d) 0.00031 1.90918 29 C 2 dx2y2 Ryd( 3d) 0.00073 2.55926 30 C 2 dz2 Ryd( 3d) 0.00037 2.35778 31 C 3 S Cor( 1S) 1.99910 -10.04019 32 C 3 S Val( 2S) 0.96398 -0.16542 33 C 3 S Ryd( 3S) 0.00055 1.21892 34 C 3 S Ryd( 4S) 0.00003 4.03370 35 C 3 px Val( 2p) 1.13597 -0.03945 36 C 3 px Ryd( 3p) 0.00481 0.92475 37 C 3 py Val( 2p) 1.12773 -0.03828 38 C 3 py Ryd( 3p) 0.00476 0.89870 39 C 3 pz Val( 2p) 0.99845 -0.09664 40 C 3 pz Ryd( 3p) 0.00061 0.62618 41 C 3 dxy Ryd( 3d) 0.00076 2.58431 42 C 3 dxz Ryd( 3d) 0.00040 1.92838 43 C 3 dyz Ryd( 3d) 0.00041 1.93102 44 C 3 dx2y2 Ryd( 3d) 0.00061 2.45758 45 C 3 dz2 Ryd( 3d) 0.00037 2.35778 46 C 4 S Cor( 1S) 1.99910 -10.04019 47 C 4 S Val( 2S) 0.96398 -0.16542 48 C 4 S Ryd( 3S) 0.00055 1.21893 49 C 4 S Ryd( 4S) 0.00003 4.03370 50 C 4 px Val( 2p) 1.18810 -0.04686 51 C 4 px Ryd( 3p) 0.00515 1.09052 52 C 4 py Val( 2p) 1.07560 -0.03087 53 C 4 py Ryd( 3p) 0.00442 0.73292 54 C 4 pz Val( 2p) 0.99845 -0.09664 55 C 4 pz Ryd( 3p) 0.00061 0.62618 56 C 4 dxy Ryd( 3d) 0.00066 2.49586 57 C 4 dxz Ryd( 3d) 0.00032 1.91064 58 C 4 dyz Ryd( 3d) 0.00049 1.94877 59 C 4 dx2y2 Ryd( 3d) 0.00071 2.54604 60 C 4 dz2 Ryd( 3d) 0.00037 2.35779 61 C 5 S Cor( 1S) 1.99910 -10.04019 62 C 5 S Val( 2S) 0.96397 -0.16542 63 C 5 S Ryd( 3S) 0.00055 1.21894 64 C 5 S Ryd( 4S) 0.00003 4.03370 65 C 5 px Val( 2p) 1.07155 -0.03029 66 C 5 px Ryd( 3p) 0.00439 0.72002 67 C 5 py Val( 2p) 1.19216 -0.04744 68 C 5 py Ryd( 3p) 0.00517 1.10345 69 C 5 pz Val( 2p) 0.99846 -0.09664 70 C 5 pz Ryd( 3p) 0.00061 0.62618 71 C 5 dxy Ryd( 3d) 0.00064 2.48255 72 C 5 dxz Ryd( 3d) 0.00050 1.95018 73 C 5 dyz Ryd( 3d) 0.00031 1.90923 74 C 5 dx2y2 Ryd( 3d) 0.00073 2.55936 75 C 5 dz2 Ryd( 3d) 0.00037 2.35778 76 C 6 S Cor( 1S) 1.99910 -10.04019 77 C 6 S Val( 2S) 0.96398 -0.16542 78 C 6 S Ryd( 3S) 0.00055 1.21892 79 C 6 S Ryd( 4S) 0.00003 4.03371 80 C 6 px Val( 2p) 1.13588 -0.03944 81 C 6 px Ryd( 3p) 0.00481 0.92463 82 C 6 py Val( 2p) 1.12781 -0.03829 83 C 6 py Ryd( 3p) 0.00476 0.89882 84 C 6 pz Val( 2p) 0.99846 -0.09664 85 C 6 pz Ryd( 3p) 0.00061 0.62618 86 C 6 dxy Ryd( 3d) 0.00076 2.58432 87 C 6 dxz Ryd( 3d) 0.00040 1.92827 88 C 6 dyz Ryd( 3d) 0.00041 1.93113 89 C 6 dx2y2 Ryd( 3d) 0.00061 2.45756 90 C 6 dz2 Ryd( 3d) 0.00037 2.35778 91 H 7 S Val( 1S) 0.76002 0.09829 92 H 7 S Ryd( 2S) 0.00083 0.57219 93 H 7 px Ryd( 2p) 0.00039 2.98916 94 H 7 py Ryd( 2p) 0.00009 2.58121 95 H 7 pz Ryd( 2p) 0.00012 2.23655 96 H 8 S Val( 1S) 0.76003 0.09828 97 H 8 S Ryd( 2S) 0.00083 0.57221 98 H 8 px Ryd( 2p) 0.00008 2.56643 99 H 8 py Ryd( 2p) 0.00040 3.00392 100 H 8 pz Ryd( 2p) 0.00012 2.23654 101 H 9 S Val( 1S) 0.76002 0.09829 102 H 9 S Ryd( 2S) 0.00083 0.57219 103 H 9 px Ryd( 2p) 0.00025 2.80004 104 H 9 py Ryd( 2p) 0.00023 2.77034 105 H 9 pz Ryd( 2p) 0.00012 2.23655 106 H 10 S Val( 1S) 0.76002 0.09829 107 H 10 S Ryd( 2S) 0.00083 0.57218 108 H 10 px Ryd( 2p) 0.00039 2.98924 109 H 10 py Ryd( 2p) 0.00009 2.58115 110 H 10 pz Ryd( 2p) 0.00012 2.23655 111 H 11 S Val( 1S) 0.76003 0.09828 112 H 11 S Ryd( 2S) 0.00083 0.57220 113 H 11 px Ryd( 2p) 0.00008 2.56639 114 H 11 py Ryd( 2p) 0.00040 3.00399 115 H 11 pz Ryd( 2p) 0.00012 2.23655 116 H 12 S Val( 1S) 0.76002 0.09828 117 H 12 S Ryd( 2S) 0.00083 0.57219 118 H 12 px Ryd( 2p) 0.00025 2.79992 119 H 12 py Ryd( 2p) 0.00023 2.77045 120 H 12 pz Ryd( 2p) 0.00012 2.23655 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23854 1.99910 4.22612 0.01331 6.23854 C 2 -0.23855 1.99910 4.22613 0.01331 6.23855 C 3 -0.23854 1.99910 4.22613 0.01331 6.23854 C 4 -0.23854 1.99910 4.22612 0.01331 6.23854 C 5 -0.23855 1.99910 4.22613 0.01331 6.23855 C 6 -0.23854 1.99910 4.22613 0.01331 6.23854 H 7 0.23854 0.00000 0.76002 0.00144 0.76146 H 8 0.23854 0.00000 0.76003 0.00144 0.76146 H 9 0.23854 0.00000 0.76002 0.00144 0.76146 H 10 0.23854 0.00000 0.76002 0.00144 0.76146 H 11 0.23854 0.00000 0.76003 0.00144 0.76146 H 12 0.23854 0.00000 0.76002 0.00144 0.76146 ======================================================================= * Total * 0.00000 11.99462 29.91691 0.08847 42.00000 Natural Population -------------------------------------------------------- Core 11.99462 ( 99.9552% of 12) Valence 29.91691 ( 99.7230% of 30) Natural Minimal Basis 41.91153 ( 99.7894% of 42) Natural Rydberg Basis 0.08847 ( 0.2106% 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 38.77568 3.22432 6 12 0 3 3 3 0.44 2(2) 1.90 38.77568 3.22432 6 12 0 3 3 3 0.44 3(1) 1.80 38.77568 3.22432 6 12 0 3 3 3 0.44 4(2) 1.80 38.77568 3.22432 6 12 0 3 3 3 0.44 5(1) 1.70 38.77568 3.22432 6 12 0 3 3 3 0.44 6(2) 1.70 38.77568 3.22432 6 12 0 3 3 3 0.44 7(1) 1.60 40.77476 1.22524 6 15 0 0 0 3 0.44 8(2) 1.60 40.10803 1.89197 6 14 0 1 1 3 0.44 9(3) 1.60 40.77476 1.22524 6 15 0 0 0 3 0.44 10(1) 1.50 40.77476 1.22524 6 15 0 0 0 3 0.44 11(2) 1.50 40.10803 1.89197 6 14 0 1 1 3 0.44 12(3) 1.50 40.77476 1.22524 6 15 0 0 0 3 0.44 13(1) 1.60 40.77476 1.22524 6 15 0 0 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99464 ( 99.955% of 12) Valence Lewis 28.78012 ( 95.934% of 30) ================== ============================ Total Lewis 40.77476 ( 97.083% of 42) ----------------------------------------------------- Valence non-Lewis 1.16530 ( 2.775% of 42) Rydberg non-Lewis 0.05994 ( 0.143% of 42) ================== ============================ Total non-Lewis 1.22524 ( 2.917% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98096) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.5712 -0.0099 0.5658 0.0343 -0.0001 0.0000 0.0164 0.0000 0.0000 0.0025 -0.0109 ( 50.00%) 0.7071* C 2 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 -0.5993 -0.0336 -0.5359 0.0119 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0005 -0.0109 2. (1.98097) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.1644 -0.0271 -0.7870 -0.0232 0.0000 0.0000 -0.0087 0.0000 0.0000 -0.0141 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.2045 -0.0346 0.7775 0.0086 0.0000 0.0000 -0.0060 0.0000 0.0000 -0.0155 -0.0109 3. (1.66532) 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 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.9997 -0.0133 0.0000 0.0135 -0.0141 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 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0058 0.0186 0.0000 0.0000 4. (1.98305) BD ( 1) C 1 - H 7 ( 62.04%) 0.7876* C 1 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.8033 -0.0140 -0.2416 0.0042 0.0000 0.0000 0.0092 0.0000 0.0000 -0.0139 0.0105 ( 37.96%) 0.6161* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0218 0.0066 0.0000 5. (1.98098) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.7756 0.0248 -0.2117 0.0257 0.0000 0.0000 -0.0104 0.0000 0.0000 0.0129 -0.0109 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.7637 -0.0065 0.2511 0.0351 -0.0001 0.0000 -0.0078 0.0000 0.0000 0.0146 -0.0109 6. (1.66533) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0133 -0.0143 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 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0189 -0.0046 0.0000 0.0000 7. (1.98305) BD ( 1) C 2 - H 8 ( 62.04%) 0.7876* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.1926 0.0034 0.8164 -0.0142 0.0000 0.0000 -0.0074 0.0000 0.0000 -0.0149 -0.0105 ( 37.96%) 0.6161* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0052 -0.0222 0.0000 8. (1.98096) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.2045 0.0346 -0.7776 -0.0086 0.0000 0.0000 -0.0060 0.0000 0.0000 -0.0155 -0.0109 ( 50.00%) 0.7071* C 4 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 -0.1644 0.0271 0.7870 0.0232 0.0000 0.0000 -0.0087 0.0000 0.0000 -0.0141 -0.0109 9. (1.98305) BD ( 1) C 3 - H 9 ( 62.04%) 0.7876* C 3 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.6109 -0.0106 0.5749 -0.0100 0.0001 0.0000 0.0166 0.0000 0.0000 0.0010 -0.0105 ( 37.96%) 0.6161* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0166 -0.0156 0.0000 10. (1.98098) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.5711 0.0098 -0.5658 -0.0343 -0.0001 0.0000 0.0164 0.0000 0.0000 0.0025 -0.0109 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.5993 0.0337 0.5358 -0.0119 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0005 -0.0109 11. (1.66533) 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 0.0000 0.0000 -0.0001 0.0000 0.9997 -0.0133 0.0000 -0.0190 -0.0043 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 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0055 0.0187 0.0000 0.0000 12. (1.98305) BD ( 1) C 4 - H 10 ( 62.04%) 0.7876* C 4 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.8033 -0.0140 -0.2414 0.0042 0.0000 0.0000 -0.0092 0.0000 0.0000 0.0139 -0.0105 ( 37.96%) 0.6161* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0218 0.0066 0.0000 13. (1.98096) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 -0.7756 -0.0248 0.2117 -0.0257 0.0001 0.0000 -0.0104 0.0000 0.0000 0.0129 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.7638 0.0065 -0.2511 -0.0351 -0.0001 0.0000 -0.0078 0.0000 0.0000 0.0146 -0.0109 14. (1.98305) BD ( 1) C 5 - H 11 ( 62.04%) 0.7876* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 -0.1924 0.0033 0.8165 -0.0142 0.0000 0.0000 0.0074 0.0000 0.0000 0.0149 0.0105 ( 37.96%) 0.6161* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0052 -0.0222 0.0000 15. (1.98305) BD ( 1) C 6 - H 12 ( 62.04%) 0.7876* C 6 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.6108 -0.0106 0.5750 -0.0100 0.0000 0.0000 -0.0166 0.0000 0.0000 -0.0010 0.0105 ( 37.96%) 0.6161* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0166 -0.0156 0.0000 16. (1.99911) CR ( 1) C 1 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 17. (1.99911) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99911) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99911) CR ( 1) C 4 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 20. (1.99911) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99911) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00482) RY*( 1) C 1 s( 0.43%)p99.99( 92.53%)d16.32( 7.04%) 0.0000 -0.0135 0.0632 0.0115 -0.0289 -0.9207 0.0087 0.2770 0.0000 0.0000 0.1453 0.0000 0.0000 -0.2198 0.0305 23. (0.00273) RY*( 2) C 1 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0002 0.0000 -0.0113 0.2856 -0.0378 0.9492 0.0000 -0.0002 -0.1053 0.0000 0.0000 -0.0694 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.60%)d61.50( 98.40%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1262 0.0000 -0.2427 -0.9618 0.0001 0.0000 25. (0.00040) RY*( 4) C 1 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0081 0.9339 0.0000 0.3559 0.0327 0.0000 0.0000 26. (0.00023) RY*( 5) C 1 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1068 0.0192 0.0162 -0.0058 -0.0050 0.0000 0.0000 -0.0982 0.0001 0.0003 0.1494 0.0360 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 28. (0.00005) RY*( 7) C 1 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 29. (0.00001) RY*( 8) C 1 s( 6.73%)p 1.06( 7.12%)d12.81( 86.15%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 31. (0.00001) RY*(10) C 1 s( 41.17%)p 0.00( 0.03%)d 1.43( 58.80%) 32. (0.00482) RY*( 1) C 2 s( 0.43%)p99.99( 92.53%)d16.31( 7.04%) 0.0000 -0.0135 0.0632 0.0115 -0.0069 -0.2208 0.0293 0.9358 0.0000 0.0001 0.1177 0.0000 0.0000 0.2357 0.0305 33. (0.00273) RY*( 2) C 2 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0002 0.0000 0.0384 -0.9647 0.0090 -0.2276 0.0000 -0.0001 -0.1129 0.0000 0.0000 0.0562 0.0000 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.60%)d61.35( 98.40%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1264 0.0001 0.9747 0.1840 -0.0001 0.0000 35. (0.00040) RY*( 4) C 2 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0001 -0.0081 -0.9339 0.0000 0.0543 0.3534 0.0000 -0.0001 36. (0.00023) RY*( 5) C 2 s( 96.60%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1067 0.0046 0.0041 -0.0195 -0.0165 0.0000 0.0001 -0.0795 -0.0001 -0.0001 -0.1601 0.0360 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.64%)d60.08( 98.36%) 38. (0.00005) RY*( 7) C 2 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 39. (0.00001) RY*( 8) C 2 s( 6.72%)p 1.06( 7.12%)d12.81( 86.16%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 41. (0.00001) RY*(10) C 2 s( 41.17%)p 0.00( 0.03%)d 1.43( 58.80%) 42. (0.00482) RY*( 1) C 3 s( 0.43%)p99.99( 92.53%)d16.32( 7.04%) 0.0000 -0.0135 0.0632 0.0115 0.0219 0.7003 0.0207 0.6588 0.0000 0.0000 -0.2630 0.0000 0.0000 -0.0159 0.0305 43. (0.00273) RY*( 2) C 3 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0003 0.0000 -0.0270 0.6792 0.0287 -0.7219 0.0000 0.0001 -0.0075 0.0000 0.0000 0.1259 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.61%)d61.07( 98.39%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1266 0.0000 0.7117 -0.6910 -0.0001 0.0000 45. (0.00040) RY*( 4) C 3 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0081 0.9338 0.0000 -0.1494 -0.3249 0.0000 -0.0001 46. (0.00023) RY*( 5) C 3 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1068 -0.0146 -0.0125 -0.0137 -0.0115 0.0000 -0.0001 0.1785 0.0000 0.0001 0.0103 0.0360 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 48. (0.00005) RY*( 7) C 3 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 49. (0.00001) RY*( 8) C 3 s( 6.79%)p 1.05( 7.12%)d12.67( 86.09%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 51. (0.00001) RY*(10) C 3 s( 41.10%)p 0.00( 0.03%)d 1.43( 58.86%) 52. (0.00482) RY*( 1) C 4 s( 0.43%)p99.99( 92.53%)d16.33( 7.04%) 0.0000 -0.0135 0.0632 0.0115 0.0289 0.9208 -0.0087 -0.2766 0.0000 0.0000 0.1453 0.0000 0.0000 -0.2198 0.0305 53. (0.00273) RY*( 2) C 4 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0002 0.0000 -0.0114 0.2852 -0.0378 0.9493 0.0000 0.0002 0.1052 0.0000 0.0000 0.0697 0.0000 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.61%)d61.00( 98.39%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1267 -0.0001 0.3281 0.9361 0.0001 0.0000 55. (0.00040) RY*( 4) C 4 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0081 0.9338 0.0000 -0.2787 0.2240 0.0000 0.0000 56. (0.00023) RY*( 5) C 4 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1068 -0.0192 -0.0163 0.0057 0.0047 0.0000 0.0001 -0.0990 -0.0001 -0.0002 0.1489 0.0360 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 58. (0.00005) RY*( 7) C 4 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 59. (0.00001) RY*( 8) C 4 s( 15.14%)p 0.43( 6.50%)d 5.18( 78.36%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 61. (0.00001) RY*(10) C 4 s( 32.76%)p 0.02( 0.65%)d 2.03( 66.59%) 62. (0.00482) RY*( 1) C 5 s( 0.43%)p99.99( 92.53%)d16.31( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0069 0.2204 -0.0293 -0.9359 0.0000 0.0000 0.1177 0.0000 0.0000 0.2358 0.0305 63. (0.00273) RY*( 2) C 5 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0002 0.0000 0.0384 -0.9648 0.0091 -0.2273 0.0000 0.0001 0.1128 0.0000 0.0000 -0.0565 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.61%)d61.27( 98.39%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1264 0.0001 -0.9543 -0.2708 -0.0001 0.0000 65. (0.00040) RY*( 4) C 5 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0081 0.9339 0.0000 -0.2065 0.2919 0.0000 0.0001 66. (0.00023) RY*( 5) C 5 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1067 -0.0046 -0.0038 0.0195 0.0166 0.0000 0.0001 -0.0804 0.0001 0.0001 -0.1597 0.0360 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.64%)d60.08( 98.36%) 68. (0.00005) RY*( 7) C 5 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 69. (0.00001) RY*( 8) C 5 s( 6.72%)p 1.06( 7.12%)d12.81( 86.16%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 71. (0.00001) RY*(10) C 5 s( 41.17%)p 0.00( 0.03%)d 1.43( 58.80%) 72. (0.00482) RY*( 1) C 6 s( 0.43%)p99.99( 92.53%)d16.32( 7.04%) 0.0000 -0.0135 0.0632 0.0115 -0.0220 -0.7000 -0.0207 -0.6591 0.0000 0.0000 -0.2630 0.0000 0.0000 -0.0159 0.0305 73. (0.00273) RY*( 2) C 6 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0001 0.0000 -0.0270 0.6795 0.0287 -0.7217 0.0000 -0.0001 0.0078 0.0000 0.0000 -0.1259 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.60%)d61.51( 98.40%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1262 0.0000 -0.6468 0.7521 -0.0001 0.0000 75. (0.00040) RY*( 4) C 6 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0081 0.9339 0.0000 0.3330 0.1298 0.0000 -0.0001 76. (0.00023) RY*( 5) C 6 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1068 0.0146 0.0123 0.0137 0.0117 0.0000 0.0000 0.1784 0.0001 -0.0001 0.0112 0.0360 77. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 78. (0.00005) RY*( 7) C 6 s( 55.10%)p 0.01( 0.29%)d 0.81( 44.61%) 79. (0.00001) RY*( 8) C 6 s( 6.74%)p 1.06( 7.12%)d12.79( 86.14%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.79%) 81. (0.00001) RY*(10) C 6 s( 41.16%)p 0.00( 0.03%)d 1.43( 58.81%) 82. (0.00083) RY*( 1) H 7 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0076 -0.0023 0.0000 83. (0.00012) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0002 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. (0.00083) RY*( 1) H 8 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0018 -0.0077 0.0000 87. (0.00012) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 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. (0.00083) RY*( 1) H 9 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0057 -0.0055 0.0001 91. (0.00012) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 -0.0001 0.0000 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. (0.00083) RY*( 1) H 10 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0075 0.0024 0.0000 95. (0.00012) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0002 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. (0.00083) RY*( 1) H 11 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0018 0.0077 0.0000 99. (0.00012) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 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. (0.00083) RY*( 1) H 12 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0058 0.0054 0.0000 103. (0.00012) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 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. (0.01576) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.5712 -0.0099 0.5658 0.0343 -0.0001 0.0000 0.0164 0.0000 0.0000 0.0025 -0.0109 ( 50.00%) -0.7071* C 2 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 -0.5993 -0.0336 -0.5359 0.0119 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0005 -0.0109 107. (0.01576) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.1644 -0.0271 -0.7870 -0.0232 0.0000 0.0000 -0.0087 0.0000 0.0000 -0.0141 -0.0109 ( 50.00%) -0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.2045 -0.0346 0.7775 0.0086 0.0000 0.0000 -0.0060 0.0000 0.0000 -0.0155 -0.0109 108. (0.33241) 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 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.9997 -0.0133 0.0000 0.0135 -0.0141 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 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0058 0.0186 0.0000 0.0000 109. (0.01225) BD*( 1) C 1 - H 7 ( 37.96%) 0.6161* C 1 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.8033 0.0140 0.2416 -0.0042 0.0000 0.0000 -0.0092 0.0000 0.0000 0.0139 -0.0105 ( 62.04%) -0.7876* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0218 -0.0066 0.0000 110. (0.01576) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5933 0.0079 -0.0006 -0.7756 -0.0248 0.2117 -0.0257 0.0000 0.0000 0.0104 0.0000 0.0000 -0.0129 0.0109 ( 50.00%) -0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5933 0.0079 -0.0006 0.7637 0.0065 -0.2511 -0.0351 0.0001 0.0000 0.0078 0.0000 0.0000 -0.0146 0.0109 111. (0.33240) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0133 0.0000 -0.0133 0.0143 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 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.9997 0.0133 0.0000 0.0189 0.0046 0.0000 0.0000 112. (0.01226) BD*( 1) C 2 - H 8 ( 37.96%) 0.6161* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.1926 -0.0034 -0.8164 0.0142 0.0000 0.0000 0.0074 0.0000 0.0000 0.0149 0.0105 ( 62.04%) -0.7876* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0052 0.0222 0.0000 113. (0.01576) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 -0.2045 -0.0346 0.7776 0.0086 0.0000 0.0000 0.0060 0.0000 0.0000 0.0155 0.0109 ( 50.00%) -0.7071* C 4 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 0.1644 -0.0271 -0.7870 -0.0232 0.0000 0.0000 0.0087 0.0000 0.0000 0.0141 0.0109 114. (0.01225) BD*( 1) C 3 - H 9 ( 37.96%) 0.6161* C 3 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 -0.6109 0.0106 -0.5749 0.0100 -0.0001 0.0000 -0.0166 0.0000 0.0000 -0.0010 0.0105 ( 62.04%) -0.7876* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0166 0.0156 0.0000 115. (0.01576) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.5711 0.0098 -0.5658 -0.0343 -0.0001 0.0000 0.0164 0.0000 0.0000 0.0025 -0.0109 ( 50.00%) -0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.5993 0.0337 0.5358 -0.0119 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0005 -0.0109 116. (0.33240) 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 0.0000 0.0000 -0.0001 0.0000 0.9997 -0.0133 0.0000 -0.0190 -0.0043 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 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0055 0.0187 0.0000 0.0000 117. (0.01225) BD*( 1) C 4 - H 10 ( 37.96%) 0.6161* C 4 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 -0.8033 0.0140 0.2414 -0.0042 0.0000 0.0000 0.0092 0.0000 0.0000 -0.0139 0.0105 ( 62.04%) -0.7876* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0218 -0.0066 0.0000 118. (0.01576) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 0.7756 0.0248 -0.2117 0.0257 -0.0001 0.0000 0.0104 0.0000 0.0000 -0.0129 0.0109 ( 50.00%) -0.7071* C 6 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 -0.7638 -0.0065 0.2511 0.0351 0.0001 0.0000 0.0078 0.0000 0.0000 -0.0146 0.0109 119. (0.01226) BD*( 1) C 5 - H 11 ( 37.96%) 0.6161* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.1924 -0.0033 -0.8165 0.0142 0.0000 0.0000 -0.0074 0.0000 0.0000 -0.0149 -0.0105 ( 62.04%) -0.7876* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0052 0.0222 0.0000 120. (0.01225) BD*( 1) C 6 - H 12 ( 37.96%) 0.6161* C 6 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.6108 0.0106 -0.5750 0.0100 0.0000 0.0000 0.0166 0.0000 0.0000 0.0010 -0.0105 ( 62.04%) -0.7876* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0166 0.0156 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 43.3 90.0 46.9 3.7 90.0 219.6 3.6 2. BD ( 1) C 1 - C 6 90.0 283.3 90.0 279.6 3.7 90.0 106.9 3.7 3. BD ( 2) C 1 - C 6 90.0 283.3 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 343.3 90.0 346.9 3.7 90.0 159.6 3.7 6. BD ( 2) C 2 - C 3 90.0 343.3 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 283.3 90.0 286.9 3.6 90.0 99.6 3.6 10. BD ( 1) C 4 - C 5 90.0 223.3 90.0 226.9 3.7 90.0 39.6 3.7 11. BD ( 2) C 4 - C 5 90.0 223.3 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 163.3 90.0 166.9 3.6 90.0 339.6 3.6 108. BD*( 2) C 1 - C 6 90.0 283.3 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 343.3 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 223.3 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 0.71 1.96 0.034 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.41 1.40 0.040 1. BD ( 1) C 1 - C 2 / 72. RY*( 1) C 6 0.71 1.96 0.034 1. BD ( 1) C 1 - C 2 / 73. RY*( 2) C 6 1.41 1.40 0.040 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - C 6 2.50 1.27 0.050 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.033 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 2.50 1.27 0.050 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 8 1.13 1.17 0.033 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 9 2.32 1.17 0.047 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 6 - H 12 2.32 1.17 0.047 2. BD ( 1) C 1 - C 6 / 32. RY*( 1) C 2 0.72 1.96 0.034 2. BD ( 1) C 1 - C 6 / 33. RY*( 2) C 2 1.41 1.40 0.040 2. BD ( 1) C 1 - C 6 / 62. RY*( 1) C 5 0.72 1.96 0.034 2. BD ( 1) C 1 - C 6 / 63. RY*( 2) C 5 1.41 1.40 0.040 2. BD ( 1) C 1 - C 6 /106. BD*( 1) C 1 - C 2 2.50 1.27 0.050 2. BD ( 1) C 1 - C 6 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.033 2. BD ( 1) C 1 - C 6 /112. BD*( 1) C 2 - H 8 2.31 1.17 0.046 2. BD ( 1) C 1 - C 6 /118. BD*( 1) C 5 - C 6 2.50 1.27 0.050 2. BD ( 1) C 1 - C 6 /119. BD*( 1) C 5 - H 11 2.31 1.17 0.046 2. BD ( 1) C 1 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.033 3. BD ( 2) C 1 - C 6 / 35. RY*( 4) C 2 1.48 1.00 0.038 3. BD ( 2) C 1 - C 6 / 65. RY*( 4) C 5 1.48 1.00 0.038 3. BD ( 2) C 1 - C 6 /111. BD*( 2) C 2 - C 3 20.42 0.28 0.068 3. BD ( 2) C 1 - C 6 /116. BD*( 2) C 4 - C 5 20.42 0.28 0.068 4. BD ( 1) C 1 - H 7 / 32. RY*( 1) C 2 1.11 1.79 0.040 4. BD ( 1) C 1 - H 7 / 72. RY*( 1) C 6 1.11 1.79 0.040 4. BD ( 1) C 1 - H 7 /106. BD*( 1) C 1 - C 2 0.78 1.10 0.026 4. BD ( 1) C 1 - H 7 /107. BD*( 1) C 1 - C 6 0.78 1.10 0.026 4. BD ( 1) C 1 - H 7 /110. BD*( 1) C 2 - C 3 3.56 1.10 0.056 4. BD ( 1) C 1 - H 7 /118. BD*( 1) C 5 - C 6 3.56 1.10 0.056 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.41 1.40 0.040 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 1.41 1.40 0.040 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 2.50 1.27 0.050 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 7 2.31 1.17 0.046 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 8 1.13 1.17 0.033 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 2.50 1.27 0.050 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.033 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - H 10 2.31 1.17 0.046 6. BD ( 2) C 2 - C 3 / 25. RY*( 4) C 1 1.48 1.00 0.038 6. BD ( 2) C 2 - C 3 / 55. RY*( 4) C 4 1.48 1.00 0.038 6. BD ( 2) C 2 - C 3 /108. BD*( 2) C 1 - C 6 20.42 0.28 0.068 6. BD ( 2) C 2 - C 3 /116. BD*( 2) C 4 - C 5 20.42 0.28 0.068 7. BD ( 1) C 2 - H 8 / 22. RY*( 1) C 1 1.11 1.79 0.040 7. BD ( 1) C 2 - H 8 / 42. RY*( 1) C 3 1.11 1.79 0.040 7. BD ( 1) C 2 - H 8 /106. BD*( 1) C 1 - C 2 0.78 1.10 0.026 7. BD ( 1) C 2 - H 8 /107. BD*( 1) C 1 - C 6 3.56 1.10 0.056 7. BD ( 1) C 2 - H 8 /110. BD*( 1) C 2 - C 3 0.78 1.10 0.026 7. BD ( 1) C 2 - H 8 /113. BD*( 1) C 3 - C 4 3.57 1.10 0.056 8. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.71 1.96 0.034 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.41 1.40 0.040 8. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 5 0.71 1.96 0.034 8. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.41 1.40 0.040 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 2.50 1.27 0.050 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 8 2.32 1.17 0.047 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.033 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 8. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 10 1.13 1.17 0.033 8. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.32 1.17 0.047 9. BD ( 1) C 3 - H 9 / 32. RY*( 1) C 2 1.11 1.79 0.040 9. BD ( 1) C 3 - H 9 / 52. RY*( 1) C 4 1.11 1.79 0.040 9. BD ( 1) C 3 - H 9 /106. BD*( 1) C 1 - C 2 3.57 1.10 0.056 9. BD ( 1) C 3 - H 9 /110. BD*( 1) C 2 - C 3 0.78 1.10 0.026 9. BD ( 1) C 3 - H 9 /113. BD*( 1) C 3 - C 4 0.78 1.10 0.026 9. BD ( 1) C 3 - H 9 /115. BD*( 1) C 4 - C 5 3.56 1.10 0.056 10. BD ( 1) C 4 - C 5 / 42. RY*( 1) C 3 0.72 1.96 0.034 10. BD ( 1) C 4 - C 5 / 43. RY*( 2) C 3 1.41 1.40 0.040 10. BD ( 1) C 4 - C 5 / 72. RY*( 1) C 6 0.72 1.96 0.034 10. BD ( 1) C 4 - C 5 / 73. RY*( 2) C 6 1.41 1.40 0.040 10. BD ( 1) C 4 - C 5 /113. BD*( 1) C 3 - C 4 2.50 1.27 0.050 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 9 2.31 1.17 0.046 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 10 1.13 1.17 0.033 10. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - C 6 2.50 1.27 0.050 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.033 10. BD ( 1) C 4 - C 5 /120. BD*( 1) C 6 - H 12 2.31 1.17 0.046 11. BD ( 2) C 4 - C 5 / 45. RY*( 4) C 3 1.48 1.00 0.038 11. BD ( 2) C 4 - C 5 / 75. RY*( 4) C 6 1.48 1.00 0.038 11. BD ( 2) C 4 - C 5 /108. BD*( 2) C 1 - C 6 20.42 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 1.11 1.79 0.040 12. BD ( 1) C 4 - H 10 / 62. RY*( 1) C 5 1.11 1.79 0.040 12. BD ( 1) C 4 - H 10 /110. BD*( 1) C 2 - C 3 3.56 1.10 0.056 12. BD ( 1) C 4 - H 10 /113. BD*( 1) C 3 - C 4 0.78 1.10 0.026 12. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 12. BD ( 1) C 4 - H 10 /118. BD*( 1) C 5 - C 6 3.56 1.10 0.056 13. BD ( 1) C 5 - C 6 / 22. RY*( 1) C 1 0.71 1.96 0.034 13. BD ( 1) C 5 - C 6 / 23. RY*( 2) C 1 1.41 1.40 0.040 13. BD ( 1) C 5 - C 6 / 52. RY*( 1) C 4 0.71 1.96 0.034 13. BD ( 1) C 5 - C 6 / 53. RY*( 2) C 4 1.41 1.40 0.040 13. BD ( 1) C 5 - C 6 /107. BD*( 1) C 1 - C 6 2.50 1.27 0.050 13. BD ( 1) C 5 - C 6 /109. BD*( 1) C 1 - H 7 2.32 1.17 0.047 13. BD ( 1) C 5 - C 6 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 13. BD ( 1) C 5 - C 6 /117. BD*( 1) C 4 - H 10 2.32 1.17 0.047 13. BD ( 1) C 5 - C 6 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.033 13. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.033 14. BD ( 1) C 5 - H 11 / 52. RY*( 1) C 4 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 / 72. RY*( 1) C 6 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 6 3.56 1.10 0.056 14. BD ( 1) C 5 - H 11 /113. BD*( 1) C 3 - C 4 3.57 1.10 0.056 14. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 14. BD ( 1) C 5 - H 11 /118. BD*( 1) C 5 - C 6 0.78 1.10 0.026 15. BD ( 1) C 6 - H 12 / 22. RY*( 1) C 1 1.11 1.79 0.040 15. BD ( 1) C 6 - H 12 / 62. RY*( 1) C 5 1.11 1.79 0.040 15. BD ( 1) C 6 - H 12 /106. BD*( 1) C 1 - C 2 3.56 1.10 0.056 15. BD ( 1) C 6 - H 12 /107. BD*( 1) C 1 - C 6 0.78 1.10 0.026 15. BD ( 1) C 6 - H 12 /115. BD*( 1) C 4 - C 5 3.56 1.10 0.056 15. BD ( 1) C 6 - H 12 /118. BD*( 1) C 5 - C 6 0.78 1.10 0.026 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.62 10.76 0.118 16. CR ( 1) C 1 / 73. RY*( 2) C 6 1.62 10.76 0.118 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 16. CR ( 1) C 1 /112. BD*( 1) C 2 - H 8 0.66 10.53 0.075 16. CR ( 1) C 1 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.078 16. CR ( 1) C 1 /120. BD*( 1) C 6 - H 12 0.67 10.53 0.075 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.62 10.76 0.118 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.62 10.76 0.118 17. CR ( 1) C 2 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.078 17. CR ( 1) C 2 /109. BD*( 1) C 1 - H 7 0.66 10.53 0.075 17. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.078 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 9 0.67 10.53 0.075 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.62 10.76 0.118 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.62 10.76 0.118 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 8 0.67 10.53 0.075 18. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 18. CR ( 1) C 3 /117. BD*( 1) C 4 - H 10 0.66 10.53 0.075 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.62 10.76 0.118 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.62 10.76 0.118 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 9 0.66 10.53 0.075 19. CR ( 1) C 4 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.078 19. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.67 10.53 0.075 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.62 10.76 0.118 20. CR ( 1) C 5 / 73. RY*( 2) C 6 1.62 10.76 0.118 20. CR ( 1) C 5 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.078 20. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.078 20. CR ( 1) C 5 /117. BD*( 1) C 4 - H 10 0.67 10.53 0.075 20. CR ( 1) C 5 /120. BD*( 1) C 6 - H 12 0.66 10.53 0.075 21. CR ( 1) C 6 / 23. RY*( 2) C 1 1.62 10.76 0.118 21. CR ( 1) C 6 / 63. RY*( 2) C 5 1.62 10.76 0.118 21. CR ( 1) C 6 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 21. CR ( 1) C 6 /109. BD*( 1) C 1 - H 7 0.67 10.53 0.075 21. CR ( 1) C 6 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 21. CR ( 1) C 6 /119. BD*( 1) C 5 - H 11 0.66 10.53 0.075 108. BD*( 2) C 1 - C 6 / 25. RY*( 4) C 1 1.70 0.72 0.077 108. BD*( 2) C 1 - C 6 / 75. RY*( 4) C 6 1.70 0.72 0.077 111. BD*( 2) C 2 - C 3 / 35. RY*( 4) C 2 1.70 0.72 0.077 111. BD*( 2) C 2 - C 3 / 45. RY*( 4) C 3 1.70 0.72 0.077 116. BD*( 2) C 4 - C 5 / 55. RY*( 4) C 4 1.70 0.72 0.077 116. BD*( 2) C 4 - C 5 / 65. RY*( 4) C 5 1.70 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 1.98096 -0.68185 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 1.98097 -0.68199 118(g),106(g),112(v),119(v) 33(v),63(v),109(g),120(g) 32(v),62(v) 3. BD ( 2) C 1 - C 6 1.66532 -0.23794 116(v),111(v),65(v),35(v) 4. BD ( 1) C 1 - H 7 1.98305 -0.51236 118(v),110(v),72(v),32(v) 107(g),106(g) 5. BD ( 1) C 2 - C 3 1.98098 -0.68201 106(g),113(g),109(v),117(v) 23(v),53(v),114(g),112(g) 52(v),22(v) 6. BD ( 2) C 2 - C 3 1.66533 -0.23794 108(v),116(v),55(v),25(v) 7. BD ( 1) C 2 - H 8 1.98305 -0.51234 113(v),107(v),42(v),22(v) 110(g),106(g) 8. BD ( 1) C 3 - C 4 1.98096 -0.68183 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 1.98305 -0.51235 106(v),115(v),32(v),52(v) 110(g),113(g) 10. BD ( 1) C 4 - C 5 1.98098 -0.68201 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 1.66533 -0.23794 108(v),111(v),45(v),75(v) 12. BD ( 1) C 4 - H 10 1.98305 -0.51236 118(v),110(v),62(v),42(v) 115(g),113(g) 13. BD ( 1) C 5 - C 6 1.98096 -0.68185 115(g),107(g),117(v),109(v) 23(v),53(v),119(g),120(g) 22(v),52(v) 14. BD ( 1) C 5 - H 11 1.98305 -0.51234 113(v),107(v),52(v),72(v) 115(g),118(g) 15. BD ( 1) C 6 - H 12 1.98305 -0.51235 106(v),115(v),22(v),62(v) 107(g),118(g) 16. CR ( 1) C 1 1.99911 -10.04057 73(v),33(v),118(v),110(v) 120(v),112(v) 17. CR ( 1) C 2 1.99911 -10.04057 43(v),23(v),113(v),107(v) 114(v),109(v) 18. CR ( 1) C 3 1.99911 -10.04057 33(v),53(v),106(v),115(v) 112(v),117(v) 19. CR ( 1) C 4 1.99911 -10.04057 63(v),43(v),118(v),110(v) 119(v),114(v) 20. CR ( 1) C 5 1.99911 -10.04056 53(v),73(v),113(v),107(v) 117(v),120(v) 21. CR ( 1) C 6 1.99911 -10.04057 23(v),63(v),106(v),115(v) 109(v),119(v) 22. RY*( 1) C 1 0.00482 1.27865 23. RY*( 2) C 1 0.00273 0.71507 24. RY*( 3) C 1 0.00061 1.93060 25. RY*( 4) C 1 0.00040 0.76540 26. RY*( 5) C 1 0.00023 1.11040 27. RY*( 6) C 1 0.00010 2.42554 28. RY*( 7) C 1 0.00005 3.50281 29. RY*( 8) C 1 0.00001 2.43638 30. RY*( 9) C 1 0.00000 1.79044 31. RY*( 10) C 1 0.00001 2.98792 32. RY*( 1) C 2 0.00482 1.27867 33. RY*( 2) C 2 0.00273 0.71509 34. RY*( 3) C 2 0.00061 1.93057 35. RY*( 4) C 2 0.00040 0.76546 36. RY*( 5) C 2 0.00023 1.11045 37. RY*( 6) C 2 0.00010 2.42553 38. RY*( 7) C 2 0.00005 3.50291 39. RY*( 8) C 2 0.00001 2.43630 40. RY*( 9) C 2 0.00000 1.79042 41. RY*( 10) C 2 0.00001 2.98788 42. RY*( 1) C 3 0.00482 1.27865 43. RY*( 2) C 3 0.00273 0.71508 44. RY*( 3) C 3 0.00061 1.93046 45. RY*( 4) C 3 0.00040 0.76556 46. RY*( 5) C 3 0.00023 1.11039 47. RY*( 6) C 3 0.00010 2.42554 48. RY*( 7) C 3 0.00005 3.50285 49. RY*( 8) C 3 0.00001 2.43745 50. RY*( 9) C 3 0.00000 1.79043 51. RY*( 10) C 3 0.00001 2.98685 52. RY*( 1) C 4 0.00482 1.27865 53. RY*( 2) C 4 0.00273 0.71507 54. RY*( 3) C 4 0.00061 1.93043 55. RY*( 4) C 4 0.00040 0.76557 56. RY*( 5) C 4 0.00023 1.11041 57. RY*( 6) C 4 0.00010 2.42555 58. RY*( 7) C 4 0.00005 3.50280 59. RY*( 8) C 4 0.00001 2.57149 60. RY*( 9) C 4 0.00000 1.79044 61. RY*( 10) C 4 0.00001 2.85283 62. RY*( 1) C 5 0.00482 1.27867 63. RY*( 2) C 5 0.00273 0.71509 64. RY*( 3) C 5 0.00061 1.93054 65. RY*( 4) C 5 0.00040 0.76549 66. RY*( 5) C 5 0.00023 1.11045 67. RY*( 6) C 5 0.00010 2.42553 68. RY*( 7) C 5 0.00005 3.50293 69. RY*( 8) C 5 0.00001 2.43631 70. RY*( 9) C 5 0.00000 1.79042 71. RY*( 10) C 5 0.00001 2.98786 72. RY*( 1) C 6 0.00482 1.27865 73. RY*( 2) C 6 0.00273 0.71508 74. RY*( 3) C 6 0.00061 1.93061 75. RY*( 4) C 6 0.00040 0.76540 76. RY*( 5) C 6 0.00023 1.11040 77. RY*( 6) C 6 0.00010 2.42554 78. RY*( 7) C 6 0.00005 3.50282 79. RY*( 8) C 6 0.00001 2.43654 80. RY*( 9) C 6 0.00000 1.79043 81. RY*( 10) C 6 0.00001 2.98776 82. RY*( 1) H 7 0.00083 0.57368 83. RY*( 2) H 7 0.00012 2.23655 84. RY*( 3) H 7 0.00006 2.54064 85. RY*( 4) H 7 0.00001 3.02223 86. RY*( 1) H 8 0.00083 0.57370 87. RY*( 2) H 8 0.00012 2.23654 88. RY*( 3) H 8 0.00006 2.54065 89. RY*( 4) H 8 0.00001 3.02221 90. RY*( 1) H 9 0.00083 0.57368 91. RY*( 2) H 9 0.00012 2.23655 92. RY*( 3) H 9 0.00006 2.54065 93. RY*( 4) H 9 0.00001 3.02224 94. RY*( 1) H 10 0.00083 0.57367 95. RY*( 2) H 10 0.00012 2.23655 96. RY*( 3) H 10 0.00006 2.54065 97. RY*( 4) H 10 0.00001 3.02224 98. RY*( 1) H 11 0.00083 0.57369 99. RY*( 2) H 11 0.00012 2.23655 100. RY*( 3) H 11 0.00006 2.54065 101. RY*( 4) H 11 0.00001 3.02222 102. RY*( 1) H 12 0.00083 0.57368 103. RY*( 2) H 12 0.00012 2.23655 104. RY*( 3) H 12 0.00006 2.54065 105. RY*( 4) H 12 0.00001 3.02222 106. BD*( 1) C 1 - C 2 0.01576 0.58805 107. BD*( 1) C 1 - C 6 0.01576 0.58829 108. BD*( 2) C 1 - C 6 0.33241 0.04294 111(v),116(v),25(g),75(g) 109. BD*( 1) C 1 - H 7 0.01225 0.48658 110. BD*( 1) C 2 - C 3 0.01576 0.58834 111. BD*( 2) C 2 - C 3 0.33240 0.04295 116(v),108(v),35(g),45(g) 112. BD*( 1) C 2 - H 8 0.01226 0.48656 113. BD*( 1) C 3 - C 4 0.01576 0.58801 114. BD*( 1) C 3 - H 9 0.01225 0.48659 115. BD*( 1) C 4 - C 5 0.01576 0.58834 116. BD*( 2) C 4 - C 5 0.33240 0.04295 111(v),108(v),65(g),55(g) 117. BD*( 1) C 4 - H 10 0.01225 0.48659 118. BD*( 1) C 5 - C 6 0.01576 0.58805 119. BD*( 1) C 5 - H 11 0.01226 0.48657 120. BD*( 1) C 6 - H 12 0.01225 0.48657 ------------------------------- Total Lewis 40.77476 ( 97.0828%) Valence non-Lewis 1.16530 ( 2.7745%) Rydberg non-Lewis 0.05994 ( 0.1427%) ------------------------------- 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 --- -13.7905 -13.0302 -11.6597 -0.0001 0.0004 0.0006 Low frequencies --- 414.0709 414.1916 620.9709 Diagonal vibrational polarizability: 0.2794200 0.2795279 4.1580027 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 -- 414.0709 414.1916 620.9709 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 -0.15 0.00 0.00 0.19 0.34 -0.10 0.00 2 6 0.00 0.00 0.24 0.00 0.00 0.03 0.09 0.20 0.00 3 6 0.00 0.00 -0.09 0.00 0.00 -0.22 0.04 0.22 0.00 4 6 0.00 0.00 -0.15 0.00 0.00 0.19 -0.34 0.10 0.00 5 6 0.00 0.00 0.24 0.00 0.00 0.03 -0.09 -0.20 0.00 6 6 0.00 0.00 -0.09 0.00 0.00 -0.22 -0.04 -0.22 0.00 7 1 0.00 0.00 -0.32 0.00 0.00 0.42 0.34 -0.10 0.00 8 1 0.00 0.00 0.52 0.00 0.00 0.06 -0.23 0.13 0.00 9 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.27 -0.02 0.00 10 1 0.00 0.00 -0.32 0.00 0.00 0.42 -0.34 0.10 0.00 11 1 0.00 0.00 0.52 0.00 0.00 0.06 0.23 -0.13 0.00 12 1 0.00 0.00 -0.20 0.00 0.00 -0.48 -0.27 0.02 0.00 4 5 6 A A A Frequencies -- 620.9874 693.2077 718.2883 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 -0.15 0.29 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 -0.28 -0.16 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 0.15 -0.29 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 0.28 0.16 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 0.04 0.33 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 -0.15 -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 -0.04 -0.33 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 0.15 0.30 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 A A A Frequencies -- 864.2391 864.2795 973.7435 Red. masses -- 1.2476 1.2476 1.3598 Frc consts -- 0.5490 0.5491 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 -0.09 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 0.01 0.00 0.00 -0.08 0.00 0.00 -0.01 4 6 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 -0.09 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 -0.01 0.00 0.00 0.08 0.00 0.00 -0.01 7 1 0.00 0.00 0.52 0.00 0.00 -0.25 0.00 0.00 0.47 8 1 0.00 0.00 0.47 0.00 0.00 0.32 0.00 0.00 -0.51 9 1 0.00 0.00 -0.04 0.00 0.00 0.57 0.00 0.00 0.04 10 1 0.00 0.00 -0.52 0.00 0.00 0.25 0.00 0.00 0.47 11 1 0.00 0.00 -0.47 0.00 0.00 -0.32 0.00 0.00 -0.51 12 1 0.00 0.00 0.04 0.00 0.00 -0.57 0.00 0.00 0.03 10 11 12 A A A Frequencies -- 973.8194 1012.4653 1017.8742 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 -0.05 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 -0.05 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 0.31 0.00 0.00 0.40 0.27 -0.08 0.00 8 1 0.00 0.00 0.25 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 0.31 0.00 0.00 -0.40 0.28 -0.08 0.00 11 1 0.00 0.00 0.25 0.00 0.00 0.40 -0.07 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 1066.3823 1066.4541 Red. masses -- 6.0150 1.6846 1.6844 Frc consts -- 3.6865 1.1287 1.1287 IR Inten -- 0.0000 3.4015 3.4010 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 -0.01 0.00 2 6 -0.06 0.27 0.00 -0.08 0.04 0.00 0.01 0.11 0.00 3 6 0.20 0.19 0.00 0.08 0.08 0.00 0.06 -0.06 0.00 4 6 0.26 -0.08 0.00 0.04 -0.08 0.00 -0.11 -0.01 0.00 5 6 0.06 -0.27 0.00 -0.08 0.04 0.00 0.01 0.11 0.00 6 6 -0.20 -0.19 0.00 0.08 0.08 0.00 0.06 -0.06 0.00 7 1 -0.29 0.09 0.00 -0.07 -0.46 0.00 -0.19 -0.25 0.00 8 1 -0.07 0.29 0.00 -0.48 -0.06 0.00 0.22 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 -0.07 -0.46 0.00 -0.19 -0.25 0.00 11 1 0.07 -0.29 0.00 -0.49 -0.05 0.00 0.22 0.17 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 -- 1179.2537 1202.2197 1202.2349 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 -0.01 0.00 0.04 -0.04 0.00 7 1 -0.12 -0.39 0.00 0.16 0.54 0.00 0.03 0.09 0.00 8 1 0.40 0.09 0.00 -0.36 -0.08 0.00 0.43 0.10 0.00 9 1 -0.28 0.30 0.00 -0.14 0.14 0.00 -0.37 0.39 0.00 10 1 -0.12 -0.39 0.00 -0.16 -0.54 0.00 -0.03 -0.09 0.00 11 1 0.40 0.09 0.00 0.36 0.08 0.00 -0.43 -0.10 0.00 12 1 -0.28 0.30 0.00 0.14 -0.14 0.00 0.37 -0.39 0.00 19 20 21 A A A Frequencies -- 1356.0655 1380.2434 1524.3896 Red. masses -- 6.7151 1.2476 2.0377 Frc consts -- 7.2755 1.4003 2.7898 IR Inten -- 0.0000 0.0000 6.6146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -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 -0.06 -0.08 0.00 4 6 -0.08 -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 -0.06 -0.08 0.00 7 1 0.08 0.27 0.00 0.12 0.39 0.00 -0.19 -0.39 0.00 8 1 -0.28 -0.07 0.00 0.39 0.09 0.00 -0.47 -0.16 0.00 9 1 0.19 -0.21 0.00 0.28 -0.29 0.00 -0.13 -0.03 0.00 10 1 0.08 0.27 0.00 -0.12 -0.39 0.00 -0.19 -0.39 0.00 11 1 -0.28 -0.06 0.00 -0.39 -0.09 0.00 -0.47 -0.16 0.00 12 1 0.19 -0.21 0.00 -0.28 0.29 0.00 -0.13 -0.03 0.00 22 23 24 A A A Frequencies -- 1524.4497 1653.0277 1653.1368 Red. masses -- 2.0379 5.4011 5.4024 Frc consts -- 2.7903 8.6955 8.6987 IR Inten -- 6.6176 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 0.00 0.05 0.32 0.00 0.16 0.05 0.00 2 6 -0.04 -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 0.06 0.00 -0.05 -0.32 0.00 -0.16 -0.05 0.00 5 6 -0.04 -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 -0.24 0.09 0.00 7 1 0.00 -0.34 0.00 -0.16 -0.37 0.00 0.12 -0.16 0.00 8 1 0.23 -0.06 0.00 0.13 -0.14 0.00 0.38 0.13 0.00 9 1 0.36 -0.40 0.00 0.29 -0.14 0.00 -0.11 0.29 0.00 10 1 0.00 -0.34 0.00 0.16 0.37 0.00 -0.12 0.16 0.00 11 1 0.23 -0.06 0.00 -0.13 0.14 0.00 -0.38 -0.13 0.00 12 1 0.36 -0.40 0.00 -0.29 0.14 0.00 0.11 -0.29 0.00 25 26 27 A A A Frequencies -- 3174.3675 3183.8785 3183.9861 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 0.27 -0.08 0.00 0.48 -0.14 0.00 8 1 -0.09 0.40 0.00 -0.13 0.56 0.00 0.00 0.00 0.00 9 1 -0.29 -0.28 0.00 -0.21 -0.20 0.00 0.36 0.34 0.00 10 1 0.39 -0.12 0.00 -0.28 0.08 0.00 -0.48 0.14 0.00 11 1 -0.09 0.40 0.00 0.13 -0.56 0.00 0.00 0.00 0.00 12 1 -0.30 -0.28 0.00 0.21 0.20 0.00 -0.36 -0.34 0.00 28 29 30 A A A Frequencies -- 3199.5406 3199.6485 3210.1781 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.6063 6.6067 6.6772 IR Inten -- 46.5645 46.5372 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 0.02 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 0.02 0.00 0.03 0.03 0.00 0.03 0.03 0.00 7 1 0.28 -0.08 0.00 -0.48 0.15 0.00 -0.39 0.12 0.00 8 1 0.13 -0.56 0.00 0.00 0.00 0.00 -0.09 0.39 0.00 9 1 -0.21 -0.19 0.00 -0.36 -0.34 0.00 0.30 0.28 0.00 10 1 0.28 -0.08 0.00 -0.47 0.14 0.00 0.39 -0.12 0.00 11 1 0.13 -0.56 0.00 0.01 0.00 0.00 0.09 -0.39 0.00 12 1 -0.21 -0.19 0.00 -0.36 -0.34 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 -- 317.12931 317.13828 634.26759 X 0.99935 0.03603 0.00000 Y -0.03603 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 264180.4 (Joules/Mol) 63.14063 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 595.75 595.93 893.44 893.46 997.37 (Kelvin) 1033.46 1243.45 1243.50 1401.00 1401.11 1456.71 1464.49 1467.43 1534.28 1534.39 1696.68 1729.72 1729.75 1951.07 1985.86 2193.25 2193.34 2378.34 2378.49 4567.20 4580.89 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 0.223668D-33 -33.650397 -77.482902 Total V=0 0.428498D+13 12.631949 29.086138 Vib (Bot) 0.912828D-46 -46.039611 -106.010123 Vib (Bot) 1 0.425970D+00 -0.370621 -0.853386 Vib (Bot) 2 0.425807D+00 -0.370787 -0.853769 Vib (V=0) 0.174878D+01 0.242735 0.558918 Vib (V=0) 1 0.115685D+01 0.063277 0.145700 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 0.000085958 -0.000049149 -0.000002508 2 6 -0.000088803 0.000053074 -0.000013962 3 6 0.000029414 0.000116060 0.000010750 4 6 -0.000033868 -0.000130603 -0.000000443 5 6 -0.000091722 -0.000011849 -0.000014940 6 6 0.000091773 0.000018865 0.000014775 7 1 -0.000186780 -0.000053473 0.000003523 8 1 -0.000031598 -0.000186679 0.000000222 9 1 0.000135785 -0.000144018 0.000002645 10 1 0.000184977 0.000073544 -0.000001217 11 1 0.000049678 0.000187292 0.000004347 12 1 -0.000144813 0.000126936 -0.000003191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187292 RMS 0.000091015 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 --- 0.19054 0.19058 0.19735 0.28166 0.39420 Eigenvalues --- 0.39422 0.68076 0.68076 0.82070 0.95100 Eigenvalues --- 1.03820 1.11339 1.11348 1.29131 1.29154 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 -2.52427 0.00009 0.00000 -0.00019 -0.00019 -2.52446 Y1 -0.76780 -0.00005 0.00000 -0.00015 -0.00015 -0.76795 Z1 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00002 X2 -0.59698 -0.00009 0.00000 -0.00018 -0.00018 -0.59716 Y2 -2.56997 0.00005 0.00000 -0.00026 -0.00026 -2.57023 Z2 0.00013 -0.00001 0.00000 -0.00014 -0.00015 -0.00002 X3 1.92704 0.00003 0.00000 0.00027 0.00026 1.92730 Y3 -1.80217 0.00012 0.00000 -0.00012 -0.00012 -1.80229 Z3 -0.00010 0.00001 0.00000 0.00009 0.00008 -0.00003 X4 2.52421 -0.00003 0.00000 0.00025 0.00026 2.52446 Y4 0.76801 -0.00013 0.00000 -0.00006 -0.00007 0.76795 Z4 0.00002 0.00000 0.00000 -0.00002 -0.00004 -0.00002 X5 0.59720 -0.00009 0.00000 -0.00004 -0.00003 0.59717 Y5 2.56991 -0.00001 0.00000 0.00032 0.00031 2.57023 Z5 0.00012 -0.00001 0.00000 -0.00012 -0.00014 -0.00002 X6 -1.92719 0.00009 0.00000 -0.00012 -0.00011 -1.92730 Y6 1.80201 0.00002 0.00000 0.00027 0.00027 1.80229 Z6 -0.00011 0.00001 0.00000 0.00010 0.00009 -0.00002 X7 -4.48774 -0.00019 0.00000 -0.00075 -0.00075 -4.48849 Y7 -1.36528 -0.00005 0.00000 -0.00015 -0.00015 -1.36543 Z7 -0.00012 0.00000 0.00000 0.00011 0.00010 -0.00002 X8 -1.06171 -0.00003 0.00000 -0.00004 -0.00005 -1.06177 Y8 -4.56904 -0.00019 0.00000 -0.00082 -0.00082 -4.56986 Z8 0.00015 0.00000 0.00000 -0.00016 -0.00017 -0.00003 X9 3.42627 0.00014 0.00000 0.00047 0.00046 3.42674 Y9 -3.20376 -0.00014 0.00000 -0.00069 -0.00070 -3.20446 Z9 -0.00028 0.00000 0.00000 0.00027 0.00025 -0.00003 X10 4.48781 0.00018 0.00000 0.00067 0.00067 4.48849 Y10 1.36499 0.00007 0.00000 0.00044 0.00043 1.36543 Z10 0.00002 0.00000 0.00000 -0.00003 -0.00004 -0.00002 X11 1.06146 0.00005 0.00000 0.00030 0.00031 1.06177 Y11 4.56908 0.00019 0.00000 0.00078 0.00078 4.56986 Z11 0.00003 0.00000 0.00000 -0.00003 -0.00005 -0.00002 X12 -3.42609 -0.00014 0.00000 -0.00065 -0.00065 -3.42674 Y12 3.20398 0.00013 0.00000 0.00047 0.00047 3.20445 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 0.000822 0.001800 YES RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-4.625168D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 2 minutes 48.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 18:28:14 2018.