Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5088. 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 23-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cd1017\Desktop\IMM2\ben_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------- ben_opt ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.45511 -1.37771 0. C -0.05995 -1.37771 0. C 0.63759 -0.16996 0. C -0.06006 1.03855 -0.0012 C -1.45489 1.03847 -0.00168 C -2.15249 -0.16973 -0.00068 H -2.00487 -2.33003 0.00045 H 0.48956 -2.33022 0.00132 H 1.73727 -0.16988 0.00063 H 0.49014 1.99069 -0.00126 H -2.00501 1.99075 -0.00263 H -3.25209 -0.16955 -0.00086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,9) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,10) 1.0997 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,11) 1.0998 estimate D2E/DX2 ! ! R12 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A18 A(5,6,12) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.9619 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -179.9964 estimate D2E/DX2 ! ! D15 D(9,3,4,5) -179.9846 estimate D2E/DX2 ! ! D16 D(9,3,4,10) -0.0151 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D18 D(3,4,5,11) -179.9995 estimate D2E/DX2 ! ! D19 D(10,4,5,6) -179.9563 estimate D2E/DX2 ! ! D20 D(10,4,5,11) 0.0311 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D22 D(4,5,6,12) 179.9881 estimate D2E/DX2 ! ! D23 D(11,5,6,1) 179.975 estimate D2E/DX2 ! ! D24 D(11,5,6,12) 0.0007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455108 -1.377709 0.000000 2 6 0 -0.059948 -1.377709 0.000000 3 6 0 0.637590 -0.169958 0.000000 4 6 0 -0.060064 1.038551 -0.001199 5 6 0 -1.454889 1.038473 -0.001678 6 6 0 -2.152490 -0.169733 -0.000682 7 1 0 -2.004867 -2.330026 0.000450 8 1 0 0.489560 -2.330222 0.001315 9 1 0 1.737270 -0.169878 0.000634 10 1 0 0.490136 1.990694 -0.001258 11 1 0 -2.005011 1.990754 -0.002631 12 1 0 -3.252094 -0.169550 -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 ********************************************************************** 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 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18956 -10.18929 -10.18929 -10.18874 -10.18873 1 1 C 1S 0.37647 0.57064 -0.14351 0.54391 -0.12044 2 2S 0.01830 0.02823 -0.00710 0.02730 -0.00605 3 2PX -0.00002 0.00007 0.00028 -0.00003 -0.00024 4 2PY -0.00013 -0.00001 -0.00004 0.00019 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00229 -0.00566 0.00146 -0.01025 0.00232 7 3PX 0.00004 -0.00042 -0.00140 0.00006 0.00153 8 3PY 0.00033 -0.00039 0.00031 -0.00214 0.00030 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00374 -0.00552 0.00140 -0.00478 0.00103 11 4YY -0.00363 -0.00543 0.00135 -0.00485 0.00110 12 4ZZ -0.00378 -0.00554 0.00139 -0.00516 0.00114 13 4XY 0.00002 0.00002 0.00003 -0.00004 -0.00012 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 0.38655 0.18156 -0.54491 -0.14323 0.55396 17 2S 0.01879 0.00897 -0.02696 -0.00717 0.02783 18 2PX 0.00010 0.00018 0.00006 0.00017 -0.00011 19 2PY -0.00009 0.00023 0.00006 0.00015 0.00017 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00228 -0.00173 0.00531 0.00229 -0.01095 22 3PX -0.00025 -0.00080 -0.00055 -0.00112 0.00168 23 3PY 0.00028 -0.00120 -0.00012 -0.00094 -0.00182 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00377 -0.00177 0.00520 0.00117 -0.00494 26 4YY -0.00380 -0.00171 0.00525 0.00137 -0.00485 27 4ZZ -0.00388 -0.00177 0.00529 0.00137 -0.00525 28 4XY -0.00006 -0.00003 0.00005 -0.00005 0.00004 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 0.42234 -0.37353 -0.42899 -0.41143 -0.40591 32 2S 0.02057 -0.01850 -0.02125 -0.02071 -0.02041 33 2PX 0.00013 -0.00007 0.00009 0.00020 0.00007 34 2PY 0.00004 0.00021 -0.00019 -0.00010 0.00020 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00271 0.00375 0.00450 0.00892 0.00821 37 3PX -0.00032 0.00016 -0.00079 -0.00248 -0.00132 38 3PY -0.00005 -0.00113 0.00080 0.00012 -0.00165 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00409 0.00357 0.00405 0.00358 0.00365 41 4YY -0.00416 0.00358 0.00414 0.00365 0.00349 42 4ZZ -0.00422 0.00362 0.00416 0.00388 0.00384 43 4XY 0.00005 -0.00005 -0.00001 0.00010 -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 0.43931 -0.54238 0.14233 0.57011 -0.12472 47 2S 0.02141 -0.02688 0.00706 0.02870 -0.00628 48 2PX 0.00001 0.00008 0.00029 0.00002 0.00023 49 2PY 0.00013 0.00001 -0.00004 -0.00021 0.00002 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00287 0.00571 -0.00156 -0.01227 0.00267 52 3PX -0.00003 -0.00045 -0.00146 0.00008 -0.00149 53 3PY -0.00031 -0.00049 0.00036 0.00304 -0.00047 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00434 0.00522 -0.00138 -0.00496 0.00106 56 4YY -0.00423 0.00514 -0.00134 -0.00505 0.00113 57 4ZZ -0.00439 0.00525 -0.00138 -0.00538 0.00118 58 4XY 0.00002 -0.00002 -0.00004 -0.00004 -0.00012 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 0.41637 -0.12405 0.55435 -0.20398 0.54226 62 2S 0.02027 -0.00615 0.02745 -0.01028 0.02727 63 2PX -0.00011 0.00017 0.00006 -0.00019 0.00011 64 2PY 0.00007 0.00024 0.00005 -0.00013 -0.00018 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00262 0.00119 -0.00562 0.00467 -0.01113 67 3PX 0.00031 -0.00083 -0.00059 0.00185 -0.00178 68 3PY -0.00013 -0.00121 -0.00003 0.00035 0.00194 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00406 0.00122 -0.00528 0.00169 -0.00482 71 4YY -0.00408 0.00116 -0.00532 0.00190 -0.00473 72 4ZZ -0.00416 0.00120 -0.00537 0.00192 -0.00513 73 4XY -0.00006 0.00002 -0.00005 -0.00005 0.00004 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 0.38592 0.42143 0.39519 -0.36578 -0.43624 77 2S 0.01876 0.02084 0.01956 -0.01835 -0.02193 78 2PX -0.00012 -0.00008 0.00009 -0.00018 -0.00008 79 2PY -0.00006 0.00020 -0.00019 0.00012 -0.00020 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00230 -0.00409 -0.00394 0.00671 0.00882 82 3PX 0.00031 0.00016 -0.00070 0.00165 0.00149 83 3PY 0.00020 -0.00108 0.00086 -0.00052 0.00170 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00374 -0.00403 -0.00375 0.00320 0.00393 86 4YY -0.00382 -0.00405 -0.00383 0.00328 0.00377 87 4ZZ 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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 0.21974 112 2S 0.12078 0.17169 113 3PX 0.00000 0.00000 0.00038 114 3PY 0.00000 0.00000 0.00000 0.00027 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 116 12 H 1S -0.00001 -0.00088 0.00000 0.00000 0.00000 117 2S -0.00088 -0.00446 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 116 117 118 119 120 116 12 H 1S 0.21977 117 2S 0.12078 0.17166 118 3PX 0.00000 0.00000 0.00047 119 3PY 0.00000 0.00000 0.00000 0.00018 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71307 3 2PX 0.76150 4 2PY 0.74073 5 2PZ 0.56362 6 3S 0.50935 7 3PX 0.16371 8 3PY 0.21940 9 3PZ 0.42548 10 4XX 0.00043 11 4YY 0.00076 12 4ZZ -0.02439 13 4XY 0.01115 14 4XZ 0.00607 15 4YZ 0.00221 16 2 C 1S 1.99192 17 2S 0.71307 18 2PX 0.74819 19 2PY 0.75406 20 2PZ 0.56364 21 3S 0.50932 22 3PX 0.19930 23 3PY 0.18380 24 3PZ 0.42546 25 4XX -0.00042 26 4YY -0.00050 27 4ZZ -0.02439 28 4XY 0.01326 29 4XZ 0.00360 30 4YZ 0.00467 31 3 C 1S 1.99192 32 2S 0.71307 33 2PX 0.74345 34 2PY 0.75869 35 2PZ 0.56360 36 3S 0.50941 37 3PX 0.21180 38 3PY 0.17136 39 3PZ 0.42550 40 4XX 0.00017 41 4YY -0.00006 42 4ZZ -0.02439 43 4XY 0.01223 44 4XZ 0.00274 45 4YZ 0.00554 46 4 C 1S 1.99192 47 2S 0.71307 48 2PX 0.76146 49 2PY 0.74064 50 2PZ 0.56359 51 3S 0.50947 52 3PX 0.16372 53 3PY 0.21947 54 3PZ 0.42551 55 4XX 0.00043 56 4YY 0.00076 57 4ZZ -0.02439 58 4XY 0.01115 59 4XZ 0.00607 60 4YZ 0.00221 61 5 C 1S 1.99192 62 2S 0.71307 63 2PX 0.74826 64 2PY 0.75391 65 2PZ 0.56363 66 3S 0.50937 67 3PX 0.19921 68 3PY 0.18394 69 3PZ 0.42547 70 4XX -0.00041 71 4YY -0.00051 72 4ZZ -0.02439 73 4XY 0.01325 74 4XZ 0.00361 75 4YZ 0.00467 76 6 C 1S 1.99192 77 2S 0.71307 78 2PX 0.74362 79 2PY 0.75861 80 2PZ 0.56362 81 3S 0.50934 82 3PX 0.21172 83 3PY 0.17139 84 3PZ 0.42548 85 4XX 0.00018 86 4YY -0.00007 87 4ZZ -0.02439 88 4XY 0.01223 89 4XZ 0.00274 90 4YZ 0.00554 91 7 H 1S 0.53347 92 2S 0.36896 93 3PX 0.00194 94 3PY 0.00799 95 3PZ 0.00262 96 8 H 1S 0.53346 97 2S 0.36899 98 3PX 0.00580 99 3PY 0.00414 100 3PZ 0.00262 101 9 H 1S 0.53344 102 2S 0.36898 103 3PX 0.00716 104 3PY 0.00278 105 3PZ 0.00262 106 10 H 1S 0.53344 107 2S 0.36898 108 3PX 0.00194 109 3PY 0.00799 110 3PZ 0.00262 111 11 H 1S 0.53342 112 2S 0.36903 113 3PX 0.00580 114 3PY 0.00413 115 3PZ 0.00262 116 12 H 1S 0.53348 117 2S 0.36896 118 3PX 0.00716 119 3PY 0.00278 120 3PZ 0.00262 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 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 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.189561 15.870569 2 O -10.189295 15.875740 3 O -10.189289 15.875749 4 O -10.188739 15.885717 5 O -10.188730 15.885695 6 O -10.188465 15.893821 7 O -0.847597 1.491329 8 O -0.739715 1.609389 9 O -0.739679 1.609228 10 O -0.595961 1.466185 11 O -0.595920 1.466023 12 O -0.515873 0.929904 13 O -0.454223 1.290270 14 O -0.439426 1.448738 15 O -0.415180 1.200367 16 O -0.415164 1.200380 17 O -0.360884 0.933220 18 O -0.338649 1.378333 19 O -0.338577 1.378300 20 O -0.247523 1.118874 21 O -0.247486 1.118832 22 V 0.002632 1.353748 23 V 0.002684 1.353724 24 V 0.086342 0.915486 25 V 0.141236 0.968448 26 V 0.141259 0.968406 27 V 0.162373 1.641690 28 V 0.179552 1.220402 29 V 0.179568 1.220375 30 V 0.186784 1.149941 31 V 0.299848 1.477527 32 V 0.299903 1.477417 33 V 0.319029 1.521953 34 V 0.319112 1.521679 35 V 0.466379 1.455992 36 V 0.526315 1.992315 37 V 0.547786 2.879228 38 V 0.551003 1.677184 39 V 0.562196 1.930912 40 V 0.592943 1.513990 41 V 0.600747 2.040126 42 V 0.600766 2.067854 43 V 0.600779 2.457564 44 V 0.600865 2.489278 45 V 0.623806 1.988255 46 V 0.623844 1.988361 47 V 0.666517 2.202059 48 V 0.666533 2.202197 49 V 0.741796 2.250047 50 V 0.811742 2.589482 51 V 0.811755 2.589517 52 V 0.821311 2.943632 53 V 0.836893 2.369205 54 V 0.836935 2.369371 55 V 0.916745 2.482398 56 V 0.937394 2.433610 57 V 0.937475 2.433942 58 V 0.958093 2.949432 59 V 1.080517 2.077861 60 V 1.080555 2.077947 61 V 1.129865 2.256446 62 V 1.129906 2.256458 63 V 1.200958 2.347273 64 V 1.261110 2.396999 65 V 1.300519 2.362719 66 V 1.407859 2.492329 67 V 1.407860 2.492320 68 V 1.425787 2.470449 69 V 1.425843 2.470367 70 V 1.429114 2.557448 71 V 1.429167 2.557595 72 V 1.740988 2.883639 73 V 1.760770 3.074200 74 V 1.805377 3.074035 75 V 1.875778 2.975630 76 V 1.906698 3.283163 77 V 1.906740 3.283280 78 V 1.971888 3.312011 79 V 1.971950 3.312116 80 V 1.979199 3.019259 81 V 1.979258 3.019303 82 V 2.027616 2.964172 83 V 2.076555 3.349375 84 V 2.076637 3.349386 85 V 2.295982 3.507521 86 V 2.296132 3.507454 87 V 2.344160 3.464468 88 V 2.344258 3.464482 89 V 2.354868 3.235184 90 V 2.399378 3.254603 91 V 2.403164 3.334934 92 V 2.403301 3.335358 93 V 2.446333 3.802352 94 V 2.446404 3.802381 95 V 2.487211 4.075171 96 V 2.487324 4.075511 97 V 2.507941 3.820840 98 V 2.585290 3.578945 99 V 2.585323 3.579000 100 V 2.603034 3.746869 101 V 2.659823 3.928853 102 V 2.755111 3.810922 103 V 2.800915 4.246541 104 V 2.800979 4.246480 105 V 3.031066 4.426170 106 V 3.031167 4.426729 107 V 3.184827 5.010153 108 V 3.204726 4.790443 109 V 3.218514 4.812083 110 V 3.218599 4.812082 111 V 3.371518 4.934072 112 V 3.482830 5.330217 113 V 3.482862 5.330332 114 V 3.933236 5.848175 115 V 4.132124 10.108860 116 V 4.162858 10.144039 117 V 4.162906 10.144229 118 V 4.437502 9.915494 119 V 4.437523 9.915338 120 V 4.823757 10.101157 Total kinetic energy from orbitals= 2.298533249832D+02 ******************************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: ben_opt 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= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** 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 0.009679873 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 0.004336037 0.007506518 0.000001333 8 1 -0.004325352 0.007536992 -0.000045550 9 1 -0.008715021 -0.000004668 -0.000007809 10 1 -0.004388129 -0.007530346 -0.000016832 11 1 0.004399578 -0.007573341 0.000015660 12 1 0.008663817 -0.000008219 0.000006007 ------------------------------------------------------------------- Cartesian Forces: Max 0.009723514 RMS 0.005333617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008758511 RMS 0.002921684 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-1.35643363D-03 EMin= 2.15189816D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00786528 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00099 0.00000 0.00214 0.00214 2.63861 R2 2.63584 0.00112 0.00000 0.00242 0.00242 2.63827 R3 2.07796 -0.00867 0.00000 -0.02560 -0.02560 2.05236 R4 2.63562 0.00121 0.00000 0.00260 0.00260 2.63822 R5 2.07805 -0.00869 0.00000 -0.02567 -0.02567 2.05238 R6 2.63697 0.00078 0.00000 0.00167 0.00167 2.63865 R7 2.07809 -0.00872 0.00000 -0.02574 -0.02574 2.05235 R8 2.63584 0.00112 0.00000 0.00238 0.00238 2.63822 R9 2.07809 -0.00872 0.00000 -0.02575 -0.02575 2.05235 R10 2.63643 0.00101 0.00000 0.00217 0.00217 2.63860 R11 2.07825 -0.00876 0.00000 -0.02588 -0.02588 2.05237 R12 2.07795 -0.00866 0.00000 -0.02559 -0.02559 2.05236 A1 2.09437 -0.00001 0.00000 0.00000 0.00000 2.09436 A2 2.09435 0.00000 0.00000 -0.00001 -0.00001 2.09434 A3 2.09447 0.00001 0.00000 0.00001 0.00001 2.09448 A4 2.09455 -0.00003 0.00000 -0.00011 -0.00011 2.09443 A5 2.09406 0.00003 0.00000 0.00018 0.00018 2.09424 A6 2.09458 0.00000 0.00000 -0.00006 -0.00006 2.09451 A7 2.09429 0.00003 0.00000 0.00010 0.00010 2.09439 A8 2.09462 -0.00002 0.00000 -0.00008 -0.00008 2.09454 A9 2.09427 -0.00001 0.00000 -0.00002 -0.00002 2.09426 A10 2.09429 0.00003 0.00000 0.00007 0.00007 2.09436 A11 2.09407 0.00002 0.00000 0.00016 0.00016 2.09423 A12 2.09483 -0.00005 0.00000 -0.00024 -0.00024 2.09459 A13 2.09448 0.00000 0.00000 -0.00004 -0.00004 2.09444 A14 2.09459 -0.00002 0.00000 -0.00012 -0.00012 2.09447 A15 2.09411 0.00003 0.00000 0.00016 0.00016 2.09428 A16 2.09440 -0.00001 0.00000 -0.00001 -0.00001 2.09439 A17 2.09453 0.00000 0.00000 -0.00003 -0.00003 2.09450 A18 2.09426 0.00001 0.00000 0.00004 0.00004 2.09430 D1 0.00056 -0.00002 0.00000 -0.00067 -0.00067 -0.00010 D2 3.14078 0.00002 0.00000 0.00086 0.00086 -3.14155 D3 -3.14112 -0.00001 0.00000 -0.00065 -0.00065 3.14142 D4 -0.00091 0.00002 0.00000 0.00087 0.00087 -0.00003 D5 0.00026 -0.00001 0.00000 -0.00036 -0.00036 -0.00010 D6 3.14140 0.00001 0.00000 0.00024 0.00024 -3.14154 D7 -3.14124 -0.00001 0.00000 -0.00038 -0.00038 3.14157 D8 -0.00010 0.00001 0.00000 0.00022 0.00022 0.00012 D9 -0.00099 0.00003 0.00000 0.00120 0.00120 0.00021 D10 3.14093 0.00002 0.00000 0.00082 0.00082 -3.14144 D11 -3.14120 -0.00001 0.00000 -0.00033 -0.00033 -3.14153 D12 0.00072 -0.00002 0.00000 -0.00071 -0.00071 0.00001 D13 0.00060 -0.00002 0.00000 -0.00070 -0.00070 -0.00011 D14 -3.14153 0.00000 0.00000 -0.00016 -0.00016 3.14149 D15 -3.14132 -0.00001 0.00000 -0.00032 -0.00032 3.14154 D16 -0.00026 0.00000 0.00000 0.00022 0.00022 -0.00005 D17 0.00023 -0.00001 0.00000 -0.00032 -0.00032 -0.00009 D18 -3.14158 0.00000 0.00000 0.00009 0.00009 -3.14149 D19 -3.14083 -0.00002 0.00000 -0.00086 -0.00086 3.14150 D20 0.00054 -0.00001 0.00000 -0.00045 -0.00045 0.00009 D21 -0.00066 0.00002 0.00000 0.00085 0.00085 0.00019 D22 3.14138 0.00001 0.00000 0.00025 0.00025 -3.14155 D23 3.14116 0.00001 0.00000 0.00044 0.00044 -3.14159 D24 0.00001 0.00000 0.00000 -0.00016 -0.00016 -0.00014 Item Value Threshold Converged? Maximum Force 0.008759 0.000450 NO RMS Force 0.002922 0.000300 NO Maximum Displacement 0.023640 0.001800 NO RMS Displacement 0.007865 0.001200 NO Predicted change in Energy=-6.809316D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455701 -1.378790 0.000075 2 6 0 -0.059410 -1.378820 0.000585 3 6 0 0.638703 -0.169813 -0.000089 4 6 0 -0.059389 1.039464 -0.001025 5 6 0 -1.455475 1.039492 -0.001418 6 6 0 -2.153692 -0.169685 -0.000984 7 1 0 -1.998699 -2.319367 0.000435 8 1 0 0.483460 -2.319482 0.001373 9 1 0 1.724760 -0.169718 0.000166 10 1 0 0.483843 1.979899 -0.001452 11 1 0 -1.998562 1.980021 -0.002241 12 1 0 -3.239757 -0.169514 -0.001335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396290 0.000000 3 C 2.418295 1.396087 0.000000 4 C 2.792426 2.418285 1.396311 0.000000 5 C 2.418283 2.792352 2.418263 1.396086 0.000000 6 C 1.396112 2.418269 2.792395 2.418294 1.396287 7 H 1.086063 2.155335 3.402421 3.878489 3.402503 8 H 2.155283 1.086073 2.155268 3.402530 3.878425 9 H 3.402526 2.155270 1.086057 2.155298 3.402364 10 H 3.878482 3.402369 2.155282 1.086056 2.155301 11 H 3.402399 3.878419 3.402492 2.155235 1.086066 12 H 2.155275 3.402503 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 2.482159 0.000000 9 H 3.878452 4.299435 2.482400 0.000000 10 H 3.402544 4.964545 4.299381 2.482081 0.000000 11 H 2.155297 4.299389 4.964491 4.299361 2.482405 12 H 1.086065 2.482357 4.299385 4.964517 4.299439 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 -1.335761 -0.406391 0.000004 2 6 0 -0.315820 -1.359989 0.000067 3 6 0 1.019810 -0.953600 -0.000055 4 6 0 1.335726 0.406504 0.000008 5 6 0 0.315934 1.359960 0.000061 6 6 0 -1.019889 0.953518 -0.000057 7 1 0 -2.374763 -0.722630 -0.000065 8 1 0 -0.561676 -2.417868 0.000078 9 1 0 1.813217 -1.695237 -0.000148 10 1 0 2.374802 0.722479 0.000009 11 1 0 0.561541 2.417890 0.000015 12 1 0 -1.813119 1.695355 -0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6908695 5.6907068 2.8453941 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 203.2654358703 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 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\IMM2\ben_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.839611 0.000000 0.000000 0.543189 Ang= 65.80 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -232.258204122 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095713 0.000021611 -0.000002515 2 6 -0.000100313 -0.000021360 -0.000014047 3 6 -0.000058817 0.000103510 0.000010697 4 6 0.000064804 -0.000117791 -0.000000281 5 6 -0.000059543 -0.000070778 -0.000014946 6 6 0.000055199 0.000077269 0.000014711 7 1 -0.000099728 -0.000166339 0.000003632 8 1 0.000104352 -0.000157929 0.000000380 9 1 0.000197814 -0.000012399 0.000002713 10 1 0.000084721 0.000179909 -0.000001338 11 1 -0.000091439 0.000170462 0.000004228 12 1 -0.000192764 -0.000006164 -0.000003233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197814 RMS 0.000090931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198163 RMS 0.000081972 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.75D-04 DEPred=-6.81D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 6.33D-02 DXNew= 5.0454D-01 1.8981D-01 Trust test= 9.91D-01 RLast= 6.33D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02156 0.02156 0.02157 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33710 0.33718 Eigenvalues --- 0.33719 0.33723 0.33726 0.34631 0.42113 Eigenvalues --- 0.42129 0.46348 0.46443 0.46463 0.46468 RFO step: Lambda=-3.82630567D-07 EMin= 2.15190311D-02 Quartic linear search produced a step of -0.01935. Iteration 1 RMS(Cart)= 0.00030472 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63861 0.00010 -0.00004 0.00025 0.00021 2.63881 R2 2.63827 0.00018 -0.00005 0.00043 0.00039 2.63866 R3 2.05236 0.00019 0.00050 0.00004 0.00053 2.05289 R4 2.63822 0.00019 -0.00005 0.00046 0.00041 2.63863 R5 2.05238 0.00019 0.00050 0.00002 0.00052 2.05290 R6 2.63865 0.00009 -0.00003 0.00022 0.00019 2.63884 R7 2.05235 0.00020 0.00050 0.00004 0.00054 2.05289 R8 2.63822 0.00020 -0.00005 0.00046 0.00042 2.63863 R9 2.05235 0.00020 0.00050 0.00005 0.00054 2.05289 R10 2.63860 0.00010 -0.00004 0.00025 0.00021 2.63881 R11 2.05237 0.00019 0.00050 0.00003 0.00053 2.05290 R12 2.05236 0.00019 0.00050 0.00003 0.00053 2.05289 A1 2.09436 0.00001 0.00000 0.00003 0.00003 2.09440 A2 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A3 2.09448 -0.00001 0.00000 -0.00003 -0.00003 2.09445 A4 2.09443 -0.00001 0.00000 -0.00003 -0.00003 2.09440 A5 2.09424 0.00002 0.00000 0.00009 0.00009 2.09433 A6 2.09451 -0.00001 0.00000 -0.00006 -0.00006 2.09446 A7 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A8 2.09454 -0.00001 0.00000 -0.00008 -0.00008 2.09446 A9 2.09426 0.00001 0.00000 0.00008 0.00008 2.09433 A10 2.09436 0.00001 0.00000 0.00004 0.00003 2.09440 A11 2.09423 0.00001 0.00000 0.00009 0.00009 2.09432 A12 2.09459 -0.00002 0.00000 -0.00013 -0.00012 2.09447 A13 2.09444 -0.00001 0.00000 -0.00004 -0.00004 2.09440 A14 2.09447 0.00000 0.00000 -0.00002 -0.00002 2.09445 A15 2.09428 0.00001 0.00000 0.00006 0.00005 2.09433 A16 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A17 2.09450 -0.00001 0.00000 -0.00004 -0.00004 2.09446 A18 2.09430 0.00001 0.00000 0.00004 0.00004 2.09434 D1 -0.00010 0.00000 0.00001 0.00012 0.00013 0.00003 D2 -3.14155 0.00000 -0.00002 -0.00003 -0.00005 3.14158 D3 3.14142 0.00000 0.00001 0.00019 0.00020 -3.14157 D4 -0.00003 0.00000 -0.00002 0.00004 0.00002 -0.00001 D5 -0.00010 0.00000 0.00001 0.00010 0.00011 0.00001 D6 -3.14154 0.00000 0.00000 -0.00004 -0.00005 -3.14159 D7 3.14157 0.00000 0.00001 0.00003 0.00004 -3.14158 D8 0.00012 0.00000 0.00000 -0.00011 -0.00012 0.00000 D9 0.00021 -0.00001 -0.00002 -0.00023 -0.00025 -0.00005 D10 -3.14144 0.00000 -0.00002 -0.00014 -0.00016 3.14158 D11 -3.14153 0.00000 0.00001 -0.00008 -0.00007 3.14158 D12 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 D13 -0.00011 0.00000 0.00001 0.00012 0.00014 0.00003 D14 3.14149 0.00000 0.00000 0.00012 0.00012 -3.14158 D15 3.14154 0.00000 0.00001 0.00004 0.00004 3.14158 D16 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D17 -0.00009 0.00000 0.00001 0.00010 0.00010 0.00001 D18 -3.14149 0.00000 0.00000 -0.00012 -0.00012 3.14158 D19 3.14150 0.00000 0.00002 0.00010 0.00012 -3.14157 D20 0.00009 0.00000 0.00001 -0.00011 -0.00010 0.00000 D21 0.00019 -0.00001 -0.00002 -0.00021 -0.00023 -0.00003 D22 -3.14155 0.00000 0.00000 -0.00006 -0.00007 3.14157 D23 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D24 -0.00014 0.00000 0.00000 0.00015 0.00015 0.00001 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.000849 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-4.741875D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3961 -DE/DX = 0.0002 ! ! R3 R(1,7) 1.0861 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.3961 -DE/DX = 0.0002 ! ! R5 R(2,8) 1.0861 -DE/DX = 0.0002 ! ! R6 R(3,4) 1.3963 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.0861 -DE/DX = 0.0002 ! ! R8 R(4,5) 1.3961 -DE/DX = 0.0002 ! ! R9 R(4,10) 1.0861 -DE/DX = 0.0002 ! ! R10 R(5,6) 1.3963 -DE/DX = 0.0001 ! ! R11 R(5,11) 1.0861 -DE/DX = 0.0002 ! ! R12 R(6,12) 1.0861 -DE/DX = 0.0002 ! ! A1 A(2,1,6) 119.9982 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9968 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.005 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0021 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9911 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0068 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9997 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0083 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.992 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9981 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.9905 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0113 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0024 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0044 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9932 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9995 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.006 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.9945 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0059 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0022 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.01 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0019 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0055 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9972 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0013 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.007 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0118 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0087 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0036 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0005 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0063 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -180.0059 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 179.9969 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.0028 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0051 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 180.0058 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -180.0055 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0054 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.011 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 180.0027 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 180.0001 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) -0.0083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455701 -1.378790 0.000075 2 6 0 -0.059410 -1.378820 0.000585 3 6 0 0.638703 -0.169813 -0.000089 4 6 0 -0.059389 1.039464 -0.001025 5 6 0 -1.455475 1.039492 -0.001418 6 6 0 -2.153692 -0.169685 -0.000984 7 1 0 -1.998699 -2.319367 0.000435 8 1 0 0.483460 -2.319482 0.001373 9 1 0 1.724760 -0.169718 0.000166 10 1 0 0.483843 1.979899 -0.001452 11 1 0 -1.998562 1.980021 -0.002241 12 1 0 -3.239757 -0.169514 -0.001335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396290 0.000000 3 C 2.418295 1.396087 0.000000 4 C 2.792426 2.418285 1.396311 0.000000 5 C 2.418283 2.792352 2.418263 1.396086 0.000000 6 C 1.396112 2.418269 2.792395 2.418294 1.396287 7 H 1.086063 2.155335 3.402421 3.878489 3.402503 8 H 2.155283 1.086073 2.155268 3.402530 3.878425 9 H 3.402526 2.155270 1.086057 2.155298 3.402364 10 H 3.878482 3.402369 2.155282 1.086056 2.155301 11 H 3.402399 3.878419 3.402492 2.155235 1.086066 12 H 2.155275 3.402503 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 2.482159 0.000000 9 H 3.878452 4.299435 2.482400 0.000000 10 H 3.402544 4.964545 4.299381 2.482081 0.000000 11 H 2.155297 4.299389 4.964491 4.299361 2.482405 12 H 1.086065 2.482357 4.299385 4.964517 4.299439 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 -1.335761 -0.406391 0.000004 2 6 0 -0.315820 -1.359989 0.000067 3 6 0 1.019810 -0.953600 -0.000055 4 6 0 1.335726 0.406504 0.000008 5 6 0 0.315934 1.359960 0.000061 6 6 0 -1.019889 0.953518 -0.000057 7 1 0 -2.374763 -0.722630 -0.000065 8 1 0 -0.561676 -2.417868 0.000078 9 1 0 1.813217 -1.695237 -0.000148 10 1 0 2.374802 0.722479 0.000009 11 1 0 0.561541 2.417890 0.000015 12 1 0 -1.813119 1.695355 -0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6908695 5.6907068 2.8453941 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18793 -10.18766 -10.18766 -10.18711 -10.18711 Alpha occ. eigenvalues -- -10.18684 -0.84678 -0.74005 -0.74005 -0.59740 Alpha occ. eigenvalues -- -0.59740 -0.51795 -0.45822 -0.43854 -0.41657 Alpha occ. eigenvalues -- -0.41656 -0.35998 -0.33962 -0.33960 -0.24691 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00267 0.00268 0.09117 0.14516 0.14517 Alpha virt. eigenvalues -- 0.16190 0.18187 0.18188 0.19074 0.30073 Alpha virt. eigenvalues -- 0.30074 0.31820 0.31822 0.46726 0.52700 Alpha virt. eigenvalues -- 0.54834 0.55040 0.56115 0.59184 0.60124 Alpha virt. eigenvalues -- 0.60126 0.60154 0.60154 0.62467 0.62467 Alpha virt. eigenvalues -- 0.66712 0.66713 0.74251 0.81990 0.81990 Alpha virt. eigenvalues -- 0.82632 0.84427 0.84428 0.92466 0.93699 Alpha virt. eigenvalues -- 0.93701 0.95845 1.07892 1.07893 1.12961 Alpha virt. eigenvalues -- 1.12964 1.20179 1.26174 1.30038 1.40666 Alpha virt. eigenvalues -- 1.40667 1.42836 1.42838 1.43162 1.43164 Alpha virt. eigenvalues -- 1.75003 1.75784 1.81489 1.88214 1.92376 Alpha virt. eigenvalues -- 1.92377 1.96914 1.96915 1.97803 1.97804 Alpha virt. eigenvalues -- 2.02383 2.07417 2.07418 2.29653 2.29655 Alpha virt. eigenvalues -- 2.35667 2.35671 2.36699 2.41103 2.41494 Alpha virt. eigenvalues -- 2.41497 2.44331 2.44332 2.49462 2.49465 Alpha virt. eigenvalues -- 2.52597 2.59337 2.60037 2.60038 2.65789 Alpha virt. eigenvalues -- 2.77196 2.81148 2.81151 3.04930 3.04933 Alpha virt. eigenvalues -- 3.19265 3.23528 3.24815 3.24816 3.39479 Alpha virt. eigenvalues -- 3.50924 3.50926 3.95291 4.13047 4.16187 Alpha virt. eigenvalues -- 4.16187 4.43905 4.43905 4.83093 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 0.40668 -0.52643 0.22560 0.52506 -0.23112 2 2S 0.01982 -0.02609 0.01118 0.02642 -0.01163 3 2PX -0.00013 -0.00004 -0.00008 0.00013 -0.00013 4 2PY -0.00004 0.00011 0.00026 0.00014 0.00018 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00256 0.00533 -0.00229 -0.01060 0.00467 7 3PX 0.00033 0.00056 0.00023 -0.00212 0.00140 8 3PY 0.00010 -0.00045 -0.00137 -0.00127 -0.00099 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00394 0.00500 -0.00217 -0.00469 0.00199 11 4YY -0.00403 0.00509 -0.00216 -0.00458 0.00209 12 4ZZ -0.00408 0.00511 -0.00219 -0.00498 0.00219 13 4XY 0.00004 -0.00002 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 0.40526 -0.06622 0.56882 -0.06262 0.57029 17 2S 0.01975 -0.00328 0.02819 -0.00315 0.02869 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 0.00066 -0.00573 0.00128 -0.01149 22 3PX 0.00008 0.00146 0.00008 -0.00137 -0.00074 23 3PY 0.00034 -0.00029 -0.00046 0.00062 -0.00249 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00402 0.00062 -0.00550 0.00060 -0.00499 26 4YY -0.00392 0.00065 -0.00541 0.00050 -0.00508 27 4ZZ -0.00406 0.00064 -0.00553 0.00059 -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 0.40451 0.45930 0.34314 -0.46193 -0.33917 32 2S 0.01971 0.02276 0.01701 -0.02324 -0.01707 33 2PX 0.00010 -0.00012 0.00016 0.00001 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 -0.00463 -0.00348 0.00927 0.00684 37 3PX -0.00026 0.00087 -0.00063 -0.00092 -0.00194 38 3PY 0.00024 0.00042 -0.00106 0.00206 0.00018 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00396 -0.00438 -0.00332 0.00415 0.00290 41 4YY -0.00397 -0.00443 -0.00326 0.00401 0.00309 42 4ZZ -0.00405 -0.00446 -0.00333 0.00438 0.00322 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 0.40425 0.52732 -0.22655 0.52360 -0.23143 47 2S 0.01970 0.02613 -0.01123 0.02634 -0.01164 48 2PX 0.00013 -0.00004 -0.00008 -0.00013 0.00013 49 2PY 0.00004 0.00011 0.00026 -0.00014 -0.00018 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00254 -0.00532 0.00230 -0.01052 0.00465 52 3PX -0.00033 0.00056 0.00023 0.00208 -0.00139 53 3PY -0.00010 -0.00045 -0.00137 0.00126 0.00099 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00391 -0.00501 0.00217 -0.00468 0.00200 56 4YY -0.00401 -0.00510 0.00217 -0.00457 0.00209 57 4ZZ -0.00405 -0.00512 0.00220 -0.00496 0.00219 58 4XY 0.00004 0.00002 -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 0.40406 0.06931 -0.56859 -0.06092 0.57031 62 2S 0.01969 0.00343 -0.02818 -0.00306 0.02869 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 -0.00253 -0.00070 0.00572 0.00120 -0.01147 67 3PX -0.00008 0.00146 0.00008 0.00137 0.00074 68 3PY -0.00034 -0.00029 -0.00046 -0.00059 0.00247 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00401 -0.00065 0.00550 0.00059 -0.00499 71 4YY -0.00391 -0.00068 0.00540 0.00049 -0.00508 72 4ZZ -0.00405 -0.00067 0.00552 0.00058 -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 0.40603 -0.45819 -0.34418 -0.46387 -0.33695 77 2S 0.01979 -0.02271 -0.01706 -0.02334 -0.01695 78 2PX -0.00010 -0.00012 0.00016 -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 0.00463 0.00349 0.00936 0.00679 82 3PX 0.00025 0.00087 -0.00062 0.00095 0.00193 83 3PY -0.00024 0.00042 -0.00106 -0.00208 -0.00017 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00397 0.00437 0.00333 0.00417 0.00288 86 4YY -0.00398 0.00442 0.00327 0.00402 0.00307 87 4ZZ -0.00407 0.00445 0.00334 0.00440 0.00319 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 0.00033 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 -0.00010 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 -0.00023 -0.00018 0.00024 0.00018 102 2S 0.00089 0.00068 0.00050 -0.00040 -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 0.00078 -0.00033 0.00046 -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 -0.00004 0.00029 0.00003 -0.00030 112 2S 0.00089 0.00010 -0.00084 -0.00006 0.00050 113 3PX 0.00001 0.00002 -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 0.00023 0.00018 0.00025 0.00018 117 2S 0.00089 -0.00067 -0.00051 -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 0.40399 -0.09417 0.11406 0.06469 -0.09537 2 2S 0.02091 0.18013 -0.22480 -0.12750 0.19730 3 2PX 0.00020 0.05966 -0.03709 0.01749 -0.03738 4 2PY 0.00006 0.01817 0.04802 -0.09938 -0.09151 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02011 0.11181 -0.16665 -0.09451 0.15304 7 3PX -0.00808 0.00830 0.00083 0.00592 -0.03532 8 3PY -0.00246 0.00252 0.00863 -0.01297 -0.03110 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00337 0.00044 0.00056 0.00651 -0.00129 11 4YY -0.00331 0.00285 0.00093 -0.00566 -0.00815 12 4ZZ -0.00362 -0.01068 0.01126 0.00639 -0.00761 13 4XY -0.00002 -0.00093 0.00648 -0.00697 -0.00178 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 -0.40544 -0.09417 0.11303 -0.06647 0.01444 17 2S -0.02099 0.18014 -0.22278 0.13101 -0.02987 18 2PX -0.00005 0.01413 0.05197 0.09953 -0.19589 19 2PY -0.00021 0.06074 -0.03394 -0.01025 0.05517 20 2PZ 0.00000 -0.00001 0.00001 -0.00001 0.00001 21 3S 0.02013 0.11181 -0.16515 0.09711 -0.02317 22 3PX 0.00192 0.00196 0.00876 0.01320 -0.04878 23 3PY 0.00823 0.00845 0.00133 -0.00506 0.01799 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00332 0.00295 0.00025 0.00479 -0.00275 26 4YY 0.00339 0.00034 0.00123 -0.00566 0.00418 27 4ZZ 0.00364 -0.01068 0.01116 -0.00656 0.00115 28 4XY 0.00002 -0.00074 0.00657 0.00775 -0.00893 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 0.40616 -0.09417 -0.00100 -0.13112 0.08091 32 2S 0.02102 0.18014 0.00197 0.25844 -0.16739 33 2PX -0.00016 -0.04557 0.07849 -0.01870 0.04783 34 2PY 0.00015 0.04258 0.08421 0.01619 0.12863 35 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 36 3S -0.02015 0.11182 0.00148 0.19158 -0.12984 37 3PX 0.00618 -0.00634 0.01110 0.00270 -0.00462 38 3PY -0.00578 0.00593 0.01186 -0.00269 0.04828 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00336 0.00155 -0.00964 -0.00101 -0.00137 41 4YY -0.00336 0.00174 0.00964 -0.00071 0.00939 42 4ZZ -0.00364 -0.01068 -0.00010 -0.01294 0.00646 43 4XY 0.00004 0.00167 -0.00072 0.00395 0.00153 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 -0.40644 -0.09417 -0.11408 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-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 0.00035 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 0.74692 4 2PY 0.76008 5 2PZ 0.56284 6 3S 0.50814 7 3PX 0.21029 8 3PY 0.16889 9 3PZ 0.42622 10 4XX 0.00040 11 4YY 0.00008 12 4ZZ -0.02442 13 4XY 0.01173 14 4XZ 0.00243 15 4YZ 0.00576 16 2 C 1S 1.99192 17 2S 0.71314 18 2PX 0.76061 19 2PY 0.74639 20 2PZ 0.56284 21 3S 0.50813 22 3PX 0.16721 23 3PY 0.21197 24 3PZ 0.42621 25 4XX 0.00023 26 4YY 0.00057 27 4ZZ -0.02442 28 4XY 0.01142 29 4XZ 0.00590 30 4YZ 0.00230 31 3 C 1S 1.99192 32 2S 0.71314 33 2PX 0.75301 34 2PY 0.75399 35 2PZ 0.56284 36 3S 0.50814 37 3PX 0.19124 38 3PY 0.18795 39 3PZ 0.42622 40 4XX -0.00066 41 4YY -0.00070 42 4ZZ -0.02442 43 4XY 0.01358 44 4XZ 0.00397 45 4YZ 0.00423 46 4 C 1S 1.99192 47 2S 0.71314 48 2PX 0.74696 49 2PY 0.76004 50 2PZ 0.56284 51 3S 0.50814 52 3PX 0.21026 53 3PY 0.16892 54 3PZ 0.42622 55 4XX 0.00041 56 4YY 0.00008 57 4ZZ -0.02442 58 4XY 0.01173 59 4XZ 0.00244 60 4YZ 0.00576 61 5 C 1S 1.99192 62 2S 0.71314 63 2PX 0.76058 64 2PY 0.74642 65 2PZ 0.56284 66 3S 0.50813 67 3PX 0.16723 68 3PY 0.21195 69 3PZ 0.42621 70 4XX 0.00023 71 4YY 0.00057 72 4ZZ -0.02442 73 4XY 0.01142 74 4XZ 0.00590 75 4YZ 0.00230 76 6 C 1S 1.99192 77 2S 0.71314 78 2PX 0.75294 79 2PY 0.75406 80 2PZ 0.56284 81 3S 0.50814 82 3PX 0.19129 83 3PY 0.18790 84 3PZ 0.42622 85 4XX -0.00067 86 4YY -0.00069 87 4ZZ -0.02442 88 4XY 0.01358 89 4XZ 0.00396 90 4YZ 0.00423 91 7 H 1S 0.53873 92 2S 0.36397 93 3PX 0.00765 94 3PY 0.00248 95 3PZ 0.00275 96 8 H 1S 0.53873 97 2S 0.36398 98 3PX 0.00227 99 3PY 0.00786 100 3PZ 0.00275 101 9 H 1S 0.53873 102 2S 0.36397 103 3PX 0.00527 104 3PY 0.00485 105 3PZ 0.00275 106 10 H 1S 0.53873 107 2S 0.36397 108 3PX 0.00765 109 3PY 0.00248 110 3PZ 0.00275 111 11 H 1S 0.53873 112 2S 0.36398 113 3PX 0.00227 114 3PY 0.00786 115 3PZ 0.00275 116 12 H 1S 0.53873 117 2S 0.36397 118 3PX 0.00527 119 3PY 0.00486 120 3PZ 0.00275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803178 0.549450 -0.035801 -0.040520 -0.035802 0.549604 2 C 0.549450 4.803161 0.549616 -0.035802 -0.040525 -0.035803 3 C -0.035801 0.549616 4.803177 0.549444 -0.035802 -0.040522 4 C -0.040520 -0.035802 0.549444 4.803172 0.549614 -0.035802 5 C -0.035802 -0.040525 -0.035802 0.549614 4.803157 0.549454 6 C 0.549604 -0.035803 -0.040522 -0.035802 0.549454 4.803180 7 H 0.368561 -0.042249 0.004828 0.000601 0.004829 -0.042251 8 H -0.042254 0.368559 -0.042252 0.004829 0.000601 0.004829 9 H 0.004828 -0.042250 0.368561 -0.042252 0.004829 0.000601 10 H 0.000601 0.004829 -0.042252 0.368562 -0.042249 0.004828 11 H 0.004829 0.000601 0.004829 -0.042254 0.368559 -0.042253 12 H -0.042251 0.004829 0.000601 0.004829 -0.042250 0.368561 7 8 9 10 11 12 1 C 0.368561 -0.042254 0.004828 0.000601 0.004829 -0.042251 2 C -0.042249 0.368559 -0.042250 0.004829 0.000601 0.004829 3 C 0.004828 -0.042252 0.368561 -0.042252 0.004829 0.000601 4 C 0.000601 0.004829 -0.042252 0.368562 -0.042254 0.004829 5 C 0.004829 0.000601 0.004829 -0.042249 0.368559 -0.042250 6 C -0.042251 0.004829 0.000601 0.004828 -0.042253 0.368561 7 H 0.634528 -0.006454 -0.000189 0.000015 -0.000189 -0.006454 8 H -0.006454 0.634543 -0.006454 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006454 0.634533 -0.006455 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006455 0.634529 -0.006454 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006454 0.634545 -0.006455 12 H -0.006454 -0.000189 0.000015 -0.000189 -0.006455 0.634532 Mulliken charges: 1 1 C -0.084423 2 C -0.084415 3 C -0.084427 4 C -0.084420 5 C -0.084415 6 C -0.084427 7 H 0.084424 8 H 0.084418 9 H 0.084421 10 H 0.084424 11 H 0.084417 12 H 0.084422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000001 2 C 0.000003 3 C -0.000006 4 C 0.000004 5 C 0.000002 6 C -0.000005 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= 0.0023 YYY= 0.0017 ZZZ= -0.0001 XYY= -0.0022 XXY= -0.0017 XXZ= -0.0007 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0002 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.6754 YYYY= -270.6767 ZZZZ= -39.8988 XXXY= -0.0005 XXXZ= 0.0004 YYYX= -0.0005 YYYZ= -0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2257 XXZZ= -60.4101 YYZZ= -60.4089 XXYZ= 0.0007 YYXZ= -0.0005 ZZXY= 0.0000 N-N= 2.032654358703D+02 E-N=-9.439024603075D+02 KE= 2.299466488461D+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 1.490474 8 O -0.740049 1.605421 9 O -0.740048 1.605408 10 O -0.597405 1.464526 11 O -0.597401 1.464492 12 O -0.517948 0.936806 13 O -0.458218 1.301994 14 O -0.438542 1.446482 15 O -0.416568 1.212111 16 O -0.416563 1.212122 17 O -0.359978 0.932324 18 O -0.339624 1.390291 19 O -0.339604 1.390295 20 O -0.246912 1.117567 21 O -0.246909 1.117556 22 V 0.002668 1.352464 23 V 0.002676 1.352463 24 V 0.091169 0.908910 25 V 0.145165 0.956711 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 0.190744 1.131408 31 V 0.300725 1.472912 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 0.527005 1.993607 37 V 0.548338 2.908082 38 V 0.550402 1.681354 39 V 0.561149 1.936006 40 V 0.591841 1.506227 41 V 0.601245 2.488805 42 V 0.601256 2.488803 43 V 0.601535 2.040074 44 V 0.601537 2.040080 45 V 0.624668 1.981554 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 0.819896 2.601624 51 V 0.819898 2.601589 52 V 0.826321 2.918581 53 V 0.844275 2.381450 54 V 0.844279 2.381472 55 V 0.924660 2.493150 56 V 0.936994 2.434562 57 V 0.937008 2.434639 58 V 0.958454 2.939242 59 V 1.078920 2.075265 60 V 1.078927 2.075274 61 V 1.129609 2.258497 62 V 1.129635 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 2.479006 71 V 1.431636 2.479002 72 V 1.750026 2.893981 73 V 1.757840 3.068525 74 V 1.814893 3.088130 75 V 1.882140 2.983728 76 V 1.923760 3.299620 77 V 1.923774 3.299630 78 V 1.969143 3.307619 79 V 1.969146 3.307617 80 V 1.978028 3.022648 81 V 1.978036 3.022662 82 V 2.023835 2.966076 83 V 2.074174 3.347337 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 3.484753 89 V 2.366987 3.251798 90 V 2.411033 3.272240 91 V 2.414942 3.342705 92 V 2.414973 3.342806 93 V 2.443305 3.813941 94 V 2.443323 3.813924 95 V 2.494625 4.091542 96 V 2.494651 4.091604 97 V 2.525972 3.849208 98 V 2.593374 3.753146 99 V 2.600374 3.594357 100 V 2.600382 3.594363 101 V 2.657888 3.926158 102 V 2.771964 3.826401 103 V 2.811478 4.249484 104 V 2.811512 4.249482 105 V 3.049297 4.437291 106 V 3.049328 4.437438 107 V 3.192655 5.012976 108 V 3.235281 4.849010 109 V 3.248147 4.868902 110 V 3.248162 4.868849 111 V 3.394790 4.946378 112 V 3.509239 5.397570 113 V 3.509258 5.397617 114 V 3.952914 5.926574 115 V 4.130472 10.116778 116 V 4.161866 10.149945 117 V 4.161870 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= 2.299466488461D+02 ******************************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: ben_opt 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 1.21891 4 C 1 S Ryd( 4S) 0.00003 4.03372 5 C 1 px Val( 2p) 1.18780 -0.04682 6 C 1 px Ryd( 3p) 0.00514 1.08966 7 C 1 py Val( 2p) 1.07589 -0.03091 8 C 1 py Ryd( 3p) 0.00442 0.73379 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 2.49675 12 C 1 dxz Ryd( 3d) 0.00032 1.91066 13 C 1 dyz Ryd( 3d) 0.00049 1.94874 14 C 1 dx2y2 Ryd( 3d) 0.00071 2.54513 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 4.03372 20 C 2 px Val( 2p) 1.07138 -0.03027 21 C 2 px Ryd( 3p) 0.00439 0.71944 22 C 2 py Val( 2p) 1.19232 -0.04747 23 C 2 py Ryd( 3p) 0.00517 1.10403 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 2.48196 27 C 2 dxz Ryd( 3d) 0.00050 1.95030 28 C 2 dyz Ryd( 3d) 0.00031 1.90911 29 C 2 dx2y2 Ryd( 3d) 0.00073 2.55994 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 4.03371 35 C 3 px Val( 2p) 1.13641 -0.03951 36 C 3 px Ryd( 3p) 0.00481 0.92617 37 C 3 py Val( 2p) 1.12728 -0.03822 38 C 3 py Ryd( 3p) 0.00475 0.89728 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 2.58421 42 C 3 dxz Ryd( 3d) 0.00040 1.92823 43 C 3 dyz Ryd( 3d) 0.00041 1.93118 44 C 3 dx2y2 Ryd( 3d) 0.00061 2.45769 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) 1.18785 -0.04682 51 C 4 px Ryd( 3p) 0.00514 1.08973 52 C 4 py Val( 2p) 1.07585 -0.03091 53 C 4 py Ryd( 3p) 0.00442 0.73371 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 2.49664 57 C 4 dxz Ryd( 3d) 0.00032 1.91073 58 C 4 dyz Ryd( 3d) 0.00049 1.94868 59 C 4 dx2y2 Ryd( 3d) 0.00071 2.54526 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 1.21893 64 C 5 S Ryd( 4S) 0.00003 4.03370 65 C 5 px Val( 2p) 1.07135 -0.03026 66 C 5 px Ryd( 3p) 0.00439 0.71939 67 C 5 py Val( 2p) 1.19236 -0.04747 68 C 5 py Ryd( 3p) 0.00517 1.10409 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 2.48187 72 C 5 dxz Ryd( 3d) 0.00050 1.95025 73 C 5 dyz Ryd( 3d) 0.00031 1.90917 74 C 5 dx2y2 Ryd( 3d) 0.00073 2.56004 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 4.03372 80 C 6 px Val( 2p) 1.13633 -0.03951 81 C 6 px Ryd( 3p) 0.00481 0.92605 82 C 6 py Val( 2p) 1.12736 -0.03823 83 C 6 py Ryd( 3p) 0.00475 0.89740 84 C 6 pz Val( 2p) 0.99845 -0.09664 85 C 6 pz Ryd( 3p) 0.00061 0.62618 86 C 6 dxy Ryd( 3d) 0.00076 2.58421 87 C 6 dxz Ryd( 3d) 0.00040 1.92812 88 C 6 dyz Ryd( 3d) 0.00041 1.93129 89 C 6 dx2y2 Ryd( 3d) 0.00061 2.45767 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 2.98826 94 H 7 py Ryd( 2p) 0.00009 2.58211 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 2.56571 99 H 8 py Ryd( 2p) 0.00040 3.00465 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 2.80167 104 H 9 py Ryd( 2p) 0.00023 2.76872 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 2.98834 109 H 10 py Ryd( 2p) 0.00009 2.58205 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 2.56566 114 H 11 py Ryd( 2p) 0.00040 3.00471 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 2.80154 119 H 12 py Ryd( 2p) 0.00023 2.76883 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 4.22612 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 0.5730 -0.0097 -0.5639 -0.0343 0.0001 0.0000 -0.0164 0.0000 0.0000 0.0026 -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 -0.6011 -0.0336 0.5339 -0.0120 0.0000 0.0000 -0.0166 0.0000 0.0000 -0.0004 -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 0.1618 -0.0272 0.7875 0.0231 0.0000 0.0000 0.0086 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 -0.2019 -0.0346 -0.7782 -0.0087 0.0000 0.0000 0.0059 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 0.0134 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 0.8025 -0.0140 0.2442 -0.0043 0.0000 0.0000 -0.0093 0.0000 0.0000 -0.0138 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 0.7748 0.0249 0.2143 -0.0256 0.0000 0.0000 0.0105 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 -0.7629 -0.0064 -0.2536 -0.0351 0.0001 0.0000 0.0079 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 0.0132 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 -0.0190 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 0.1898 -0.0033 0.8171 -0.0142 0.0000 0.0000 -0.0073 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 0.2019 0.0346 0.7782 0.0087 0.0000 0.0000 0.0059 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 -0.1618 0.0272 -0.7875 -0.0231 0.0000 0.0000 0.0086 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 0.6128 -0.0107 -0.5729 0.0100 -0.0001 0.0000 -0.0166 0.0000 0.0000 0.0011 -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 -0.5730 0.0097 0.5639 0.0344 0.0001 0.0000 -0.0164 0.0000 0.0000 0.0026 -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 0.6011 0.0336 -0.5338 0.0120 0.0000 0.0000 -0.0166 0.0000 0.0000 -0.0004 -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 0.8025 -0.0140 0.2441 -0.0042 0.0000 0.0000 0.0093 0.0000 0.0000 0.0138 -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 -0.7749 -0.0249 -0.2143 0.0256 -0.0001 0.0000 0.0105 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 0.7629 0.0064 0.2536 0.0351 0.0001 0.0000 0.0079 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 0.1897 -0.0033 0.8171 -0.0142 0.0000 0.0000 0.0073 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( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.6127 -0.0107 -0.5729 0.0100 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0011 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 -0.0288 -0.9198 -0.0088 -0.2801 0.0000 0.0000 -0.1468 0.0000 0.0000 -0.2188 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 -0.0115 0.2887 0.0377 -0.9482 0.0000 0.0002 0.1049 0.0000 0.0000 -0.0701 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.60%)d61.49( 98.40%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1262 0.0000 0.2459 -0.9610 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 0.3560 -0.0315 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 0.0191 0.0162 0.0058 0.0051 0.0000 0.0000 0.0992 -0.0001 0.0003 0.1488 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 0.0633 0.0115 -0.0068 -0.2177 -0.0294 -0.9365 0.0000 -0.0001 -0.1161 0.0000 0.0000 0.2365 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 -0.9655 -0.0089 0.2244 0.0000 0.0001 0.1133 0.0000 0.0000 0.0555 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 -0.9753 0.1808 -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 -0.0554 0.3532 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 0.0045 0.0040 0.0195 0.0165 0.0000 -0.0001 0.0784 0.0001 -0.0001 -0.1607 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 0.0220 0.7024 -0.0206 -0.6565 0.0000 0.0000 0.2629 0.0000 0.0000 -0.0177 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 0.6768 -0.0288 0.7242 0.0000 -0.0001 0.0083 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 -0.7094 -0.6933 -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 0.1505 -0.3244 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 -0.0126 0.0136 0.0115 0.0000 0.0001 -0.1784 0.0000 0.0001 0.0114 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%)d12.68( 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 0.0288 0.9199 0.0088 0.2797 0.0000 0.0000 -0.1468 0.0000 0.0000 -0.2189 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 0.0003 0.0000 -0.0115 0.2884 0.0377 -0.9483 0.0000 -0.0002 -0.1047 0.0000 0.0000 0.0704 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 -0.3312 0.9350 0.0000 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 -0.2780 -0.2249 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 -0.0191 -0.0163 -0.0058 -0.0047 0.0000 -0.0001 0.1000 0.0001 -0.0002 0.1482 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%)d16.30( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0068 0.2173 0.0294 0.9366 0.0000 0.0000 -0.1161 0.0000 0.0000 0.2365 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 -0.9656 -0.0089 0.2241 0.0000 -0.0001 -0.1132 0.0000 0.0000 -0.0557 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.61%)d61.26( 98.39%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1264 -0.0001 0.9552 -0.2676 -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 -0.2055 -0.2926 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 -0.0045 -0.0037 -0.0195 -0.0166 0.0000 -0.0001 0.0793 -0.0001 0.0001 -0.1602 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 -0.7022 0.0206 0.6568 0.0000 0.0000 0.2629 0.0000 0.0000 -0.0177 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 -0.0269 0.6771 -0.0288 0.7239 0.0000 0.0001 -0.0086 0.0000 0.0000 -0.1259 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.60%)d61.50( 98.40%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1262 0.0000 0.6443 0.7543 -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 0.3335 -0.1287 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 0.0124 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( 6.79%)p 1.05( 7.12%)d12.68( 86.09%) 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( 41.10%)p 0.00( 0.03%)d 1.43( 58.86%) 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 0.0001 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. (0.00083) RY*( 1) H 8 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0017 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 0.0054 -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 0.0001 -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 0.5730 -0.0097 -0.5639 -0.0343 0.0001 0.0000 -0.0164 0.0000 0.0000 0.0026 -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 -0.6011 -0.0336 0.5339 -0.0120 0.0000 0.0000 -0.0166 0.0000 0.0000 -0.0004 -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 0.1618 -0.0272 0.7875 0.0231 0.0000 0.0000 0.0086 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 -0.2019 -0.0346 -0.7782 -0.0087 0.0000 0.0000 0.0059 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 0.0134 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 -0.8025 0.0140 -0.2442 0.0043 0.0000 0.0000 0.0093 0.0000 0.0000 0.0138 -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 -0.7748 -0.0249 -0.2143 0.0256 0.0000 0.0000 -0.0105 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 0.7629 0.0064 0.2536 0.0351 -0.0001 0.0000 -0.0079 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 -0.0132 -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 0.0190 -0.0046 0.0000 0.0000 112. (0.01225) 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 -0.1898 0.0033 -0.8171 0.0142 0.0000 0.0000 0.0073 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 -0.2019 -0.0346 -0.7782 -0.0087 0.0000 0.0000 -0.0059 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 0.1618 -0.0272 0.7875 0.0231 0.0000 0.0000 -0.0086 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 -0.6128 0.0107 0.5729 -0.0100 0.0001 0.0000 0.0166 0.0000 0.0000 -0.0011 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 -0.5730 0.0097 0.5639 0.0344 0.0001 0.0000 -0.0164 0.0000 0.0000 0.0026 -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 0.6011 0.0336 -0.5338 0.0120 0.0000 0.0000 -0.0166 0.0000 0.0000 -0.0004 -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 -0.8025 0.0140 -0.2441 0.0042 0.0000 0.0000 -0.0093 0.0000 0.0000 -0.0138 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 0.7749 0.0249 0.2143 -0.0256 0.0001 0.0000 -0.0105 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 -0.7629 -0.0064 -0.2536 -0.0351 -0.0001 0.0000 -0.0079 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 -0.1897 0.0033 -0.8171 0.0142 0.0000 0.0000 -0.0073 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( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.6127 0.0107 0.5729 -0.0100 0.0000 0.0000 -0.0166 0.0000 0.0000 0.0011 -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 90.0 316.9 90.0 313.3 3.7 90.0 140.6 3.6 2. BD ( 1) C 1 - C 6 90.0 76.9 90.0 80.6 3.7 90.0 253.3 3.7 3. BD ( 2) C 1 - C 6 90.0 76.9 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 16.9 90.0 13.3 3.7 90.0 200.6 3.7 6. BD ( 2) C 2 - C 3 90.0 16.9 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 76.9 90.0 73.3 3.6 90.0 260.6 3.6 10. BD ( 1) C 4 - C 5 90.0 136.9 90.0 133.3 3.7 90.0 320.6 3.7 11. BD ( 2) C 4 - C 5 90.0 136.9 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 196.9 90.0 193.3 3.6 90.0 20.6 3.6 108. BD*( 2) C 1 - C 6 90.0 76.9 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 16.9 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 136.9 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),114(v),120(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 -10.04057 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 3.50283 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 2.98791 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 1.11044 37. RY*( 6) C 2 0.00010 2.42553 38. RY*( 7) C 2 0.00005 3.50292 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 2.98787 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 0.76555 46. RY*( 5) C 3 0.00023 1.11038 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 2.43743 50. RY*( 9) C 3 0.00000 1.79043 51. RY*( 10) C 3 0.00001 2.98687 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 3.50281 59. RY*( 8) C 4 0.00001 2.57149 60. RY*( 9) C 4 0.00000 1.79045 61. RY*( 10) C 4 0.00001 2.85282 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 2.98785 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 0.76541 76. RY*( 5) C 6 0.00023 1.11039 77. RY*( 6) C 6 0.00010 2.42554 78. RY*( 7) C 6 0.00005 3.50283 79. RY*( 8) C 6 0.00001 2.43742 80. RY*( 9) C 6 0.00000 1.79043 81. RY*( 10) C 6 0.00001 2.98688 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 0.57370 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 0.58833 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 0.01225 0.48656 113. BD*( 1) C 3 - C 4 0.01576 0.58802 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 0.48658 ------------------------------- 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 1|1| IMPERIAL COLLEGE-CHWS-126|FOpt|RB3LYP|6-31G(d,p)|C6H6|CD1017|23-F eb-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop=(full,nbo)||ben_opt||0,1|C,-1.4557005114,-1.3787904169, 0.0000751358|C,-0.0594101934,-1.3788197561,0.0005852101|C,0.6387025704 ,-0.1698126086,-0.0000887429|C,-0.0593893418,1.0394644705,-0.001024580 7|C,-1.4554749107,1.0394916765,-0.0014182267|C,-2.1536924204,-0.169685 186,-0.0009844297|H,-1.9986989422,-2.3193671787,0.0004345783|H,0.48345 99965,-2.3194818412,0.0013725371|H,1.7247597883,-0.1697178932,0.000165 8236|H,0.483843432,1.9798986188,-0.0014522029|H,-1.9985618052,1.980021 4729,-0.0022414647|H,-3.2397568619,-0.1695138778,-0.0013346374||Versio n=EM64W-G09RevD.01|State=1-A|HF=-232.2582041|RMSD=3.934e-009|RMSF=9.09 3e-005|Dipole=0.0000036,0.0000025,-0.000041|Quadrupole=1.749426,1.7492 318,-3.4986577,0.0003412,0.0016476,-0.0033492|PG=C01 [X(C6H6)]||@ ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 2 minutes 37.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 09:23:52 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\IMM2\ben_opt.chk" ------- ben_opt ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4557005114,-1.3787904169,0.0000751358 C,0,-0.0594101934,-1.3788197561,0.0005852101 C,0,0.6387025704,-0.1698126086,-0.0000887429 C,0,-0.0593893418,1.0394644705,-0.0010245807 C,0,-1.4554749107,1.0394916765,-0.0014182267 C,0,-2.1536924204,-0.169685186,-0.0009844297 H,0,-1.9986989422,-2.3193671787,0.0004345783 H,0,0.4834599965,-2.3194818412,0.0013725371 H,0,1.7247597883,-0.1697178932,0.0001658236 H,0,0.483843432,1.9798986188,-0.0014522029 H,0,-1.9985618052,1.9800214729,-0.0022414647 H,0,-3.2397568619,-0.1695138778,-0.0013346374 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3961 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3961 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0861 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3963 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0861 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3961 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0861 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3963 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0861 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0861 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9982 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.9968 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.005 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0021 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.9911 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.0068 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9997 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.0083 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.992 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.9981 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.9905 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.0113 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.0024 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.0044 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.9932 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9995 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.006 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.9945 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0059 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9978 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.99 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0019 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0055 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9972 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9987 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.007 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0118 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -179.9913 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.9964 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.0005 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0063 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 179.9941 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) 179.9969 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,10) -0.0028 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -0.0051 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,11) -179.9942 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) 179.9945 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,11) 0.0054 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.011 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,12) -179.9973 calculate D2E/DX2 analytically ! ! D23 D(11,5,6,1) -179.9999 calculate D2E/DX2 analytically ! ! D24 D(11,5,6,12) -0.0083 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -1.455701 -1.378790 0.000075 2 6 0 -0.059410 -1.378820 0.000585 3 6 0 0.638703 -0.169813 -0.000089 4 6 0 -0.059389 1.039464 -0.001025 5 6 0 -1.455475 1.039492 -0.001418 6 6 0 -2.153692 -0.169685 -0.000984 7 1 0 -1.998699 -2.319367 0.000435 8 1 0 0.483460 -2.319482 0.001373 9 1 0 1.724760 -0.169718 0.000166 10 1 0 0.483843 1.979899 -0.001452 11 1 0 -1.998562 1.980021 -0.002241 12 1 0 -3.239757 -0.169514 -0.001335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396290 0.000000 3 C 2.418295 1.396087 0.000000 4 C 2.792426 2.418285 1.396311 0.000000 5 C 2.418283 2.792352 2.418263 1.396086 0.000000 6 C 1.396112 2.418269 2.792395 2.418294 1.396287 7 H 1.086063 2.155335 3.402421 3.878489 3.402503 8 H 2.155283 1.086073 2.155268 3.402530 3.878425 9 H 3.402526 2.155270 1.086057 2.155298 3.402364 10 H 3.878482 3.402369 2.155282 1.086056 2.155301 11 H 3.402399 3.878419 3.402492 2.155235 1.086066 12 H 2.155275 3.402503 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 2.482159 0.000000 9 H 3.878452 4.299435 2.482400 0.000000 10 H 3.402544 4.964545 4.299381 2.482081 0.000000 11 H 2.155297 4.299389 4.964491 4.299361 2.482405 12 H 1.086065 2.482357 4.299385 4.964517 4.299439 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 -1.335761 -0.406391 0.000004 2 6 0 -0.315820 -1.359989 0.000067 3 6 0 1.019810 -0.953600 -0.000055 4 6 0 1.335726 0.406504 0.000008 5 6 0 0.315934 1.359960 0.000061 6 6 0 -1.019889 0.953518 -0.000057 7 1 0 -2.374763 -0.722630 -0.000065 8 1 0 -0.561676 -2.417868 0.000078 9 1 0 1.813217 -1.695237 -0.000148 10 1 0 2.374802 0.722479 0.000009 11 1 0 0.561541 2.417890 0.000015 12 1 0 -1.813119 1.695355 -0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6908695 5.6907068 2.8453941 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 203.2654358703 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 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\IMM2\ben_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -232.258204122 A.U. after 1 cycles NFock= 1 Conv=0.64D-09 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.10775181D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27305461. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 8.68D+01 5.59D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.35D+01 1.03D+00. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-01 1.06D-01. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.15D-04 2.46D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 5.51D-08 5.76D-05. 25 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 2.09D-11 9.40D-07. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 7.15D-15 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 208 with 39 vectors. Isotropic polarizability for W= 0.000000 54.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18793 -10.18766 -10.18766 -10.18711 -10.18711 Alpha occ. eigenvalues -- -10.18684 -0.84678 -0.74005 -0.74005 -0.59740 Alpha occ. eigenvalues -- -0.59740 -0.51795 -0.45822 -0.43854 -0.41657 Alpha occ. eigenvalues -- -0.41656 -0.35998 -0.33962 -0.33960 -0.24691 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00267 0.00268 0.09117 0.14516 0.14517 Alpha virt. eigenvalues -- 0.16190 0.18187 0.18188 0.19074 0.30073 Alpha virt. eigenvalues -- 0.30074 0.31820 0.31822 0.46726 0.52700 Alpha virt. eigenvalues -- 0.54834 0.55040 0.56115 0.59184 0.60124 Alpha virt. eigenvalues -- 0.60126 0.60154 0.60154 0.62467 0.62467 Alpha virt. eigenvalues -- 0.66712 0.66713 0.74251 0.81990 0.81990 Alpha virt. eigenvalues -- 0.82632 0.84427 0.84428 0.92466 0.93699 Alpha virt. eigenvalues -- 0.93701 0.95845 1.07892 1.07893 1.12961 Alpha virt. eigenvalues -- 1.12964 1.20179 1.26174 1.30038 1.40666 Alpha virt. eigenvalues -- 1.40667 1.42836 1.42838 1.43162 1.43164 Alpha virt. eigenvalues -- 1.75003 1.75784 1.81489 1.88214 1.92376 Alpha virt. eigenvalues -- 1.92377 1.96914 1.96915 1.97803 1.97804 Alpha virt. eigenvalues -- 2.02383 2.07417 2.07418 2.29653 2.29655 Alpha virt. eigenvalues -- 2.35667 2.35671 2.36699 2.41103 2.41494 Alpha virt. eigenvalues -- 2.41497 2.44331 2.44332 2.49462 2.49465 Alpha virt. eigenvalues -- 2.52597 2.59337 2.60037 2.60038 2.65789 Alpha virt. eigenvalues -- 2.77196 2.81148 2.81151 3.04930 3.04933 Alpha virt. eigenvalues -- 3.19265 3.23528 3.24815 3.24816 3.39479 Alpha virt. eigenvalues -- 3.50924 3.50926 3.95291 4.13047 4.16187 Alpha virt. eigenvalues -- 4.16187 4.43905 4.43905 4.83093 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 0.40669 -0.52685 0.22461 0.52547 -0.23016 2 2S 0.01982 -0.02611 0.01113 0.02644 -0.01158 3 2PX -0.00013 -0.00004 -0.00008 0.00013 -0.00013 4 2PY -0.00004 0.00011 0.00026 0.00014 0.00018 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00256 0.00533 -0.00228 -0.01061 0.00465 7 3PX 0.00033 0.00056 0.00023 -0.00212 0.00140 8 3PY 0.00010 -0.00045 -0.00137 -0.00127 -0.00099 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00394 0.00500 -0.00216 -0.00469 0.00198 11 4YY -0.00403 0.00510 -0.00215 -0.00458 0.00208 12 4ZZ -0.00408 0.00512 -0.00218 -0.00498 0.00218 13 4XY 0.00004 -0.00002 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 0.40526 -0.06729 0.56869 -0.06366 0.57018 17 2S 0.01975 -0.00333 0.02818 -0.00320 0.02869 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 0.00067 -0.00573 0.00130 -0.01149 22 3PX 0.00008 0.00146 0.00008 -0.00136 -0.00075 23 3PY 0.00034 -0.00029 -0.00046 0.00063 -0.00248 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00402 0.00063 -0.00550 0.00061 -0.00499 26 4YY -0.00392 0.00066 -0.00540 0.00051 -0.00507 27 4ZZ -0.00406 0.00065 -0.00552 0.00060 -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 0.40451 0.45865 0.34401 -0.46132 -0.34000 32 2S 0.01971 0.02273 0.01705 -0.02321 -0.01711 33 2PX 0.00010 -0.00012 0.00016 0.00001 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 -0.00462 -0.00349 0.00926 0.00685 37 3PX -0.00026 0.00087 -0.00062 -0.00092 -0.00194 38 3PY 0.00024 0.00042 -0.00106 0.00206 0.00018 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00396 -0.00437 -0.00333 0.00414 0.00291 41 4YY -0.00397 -0.00442 -0.00327 0.00400 0.00309 42 4ZZ -0.00405 -0.00446 -0.00334 0.00437 0.00322 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 0.40425 0.52775 -0.22556 0.52401 -0.23047 47 2S 0.01970 0.02615 -0.01118 0.02636 -0.01160 48 2PX 0.00013 -0.00004 -0.00008 -0.00013 0.00013 49 2PY 0.00004 0.00011 0.00026 -0.00014 -0.00018 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00254 -0.00533 0.00229 -0.01053 0.00463 52 3PX -0.00033 0.00056 0.00023 0.00209 -0.00139 53 3PY -0.00010 -0.00044 -0.00137 0.00126 0.00099 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00391 -0.00501 0.00216 -0.00468 0.00199 56 4YY -0.00401 -0.00511 0.00216 -0.00457 0.00208 57 4ZZ -0.00405 -0.00513 0.00219 -0.00497 0.00218 58 4XY 0.00004 0.00002 -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 0.40405 0.07038 -0.56845 -0.06196 0.57020 62 2S 0.01969 0.00349 -0.02817 -0.00312 0.02869 63 2PX 0.00003 -0.00029 -0.00003 -0.00022 -0.00007 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 -0.00253 -0.00071 0.00572 0.00122 -0.01146 67 3PX -0.00008 0.00146 0.00008 0.00137 0.00074 68 3PY -0.00034 -0.00029 -0.00046 -0.00059 0.00247 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00401 -0.00066 0.00550 0.00060 -0.00499 71 4YY -0.00391 -0.00069 0.00540 0.00050 -0.00508 72 4ZZ -0.00405 -0.00068 0.00552 0.00059 -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 0.40603 -0.45754 -0.34505 -0.46326 -0.33779 77 2S 0.01979 -0.02267 -0.01710 -0.02331 -0.01700 78 2PX -0.00010 -0.00012 0.00016 -0.00001 -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 0.00462 0.00350 0.00935 0.00680 82 3PX 0.00025 0.00087 -0.00062 0.00095 0.00193 83 3PY -0.00024 0.00042 -0.00106 -0.00208 -0.00017 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00397 0.00436 0.00334 0.00416 0.00289 86 4YY -0.00398 0.00441 0.00328 0.00402 0.00307 87 4ZZ 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116 12 H 1S -0.00024 -0.00072 0.00356 0.00000 0.00000 117 2S 0.00007 -0.00089 0.00088 0.00000 0.00000 118 3PX -0.00007 -0.00003 0.00005 0.00000 0.00000 119 3PY 0.00001 -0.00003 0.00004 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00003 91 92 93 94 95 91 7 H 1S 0.22183 92 2S 0.12067 0.17048 93 3PX 0.00000 0.00000 0.00050 94 3PY 0.00000 0.00000 0.00000 0.00016 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 96 8 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 97 2S -0.00090 -0.00453 -0.00003 -0.00003 0.00000 98 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 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 0.00002 0.00000 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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 0.00035 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 0.74692 4 2PY 0.76008 5 2PZ 0.56284 6 3S 0.50814 7 3PX 0.21029 8 3PY 0.16889 9 3PZ 0.42622 10 4XX 0.00040 11 4YY 0.00008 12 4ZZ -0.02442 13 4XY 0.01173 14 4XZ 0.00243 15 4YZ 0.00576 16 2 C 1S 1.99192 17 2S 0.71314 18 2PX 0.76061 19 2PY 0.74639 20 2PZ 0.56284 21 3S 0.50813 22 3PX 0.16721 23 3PY 0.21197 24 3PZ 0.42621 25 4XX 0.00023 26 4YY 0.00057 27 4ZZ -0.02442 28 4XY 0.01142 29 4XZ 0.00590 30 4YZ 0.00230 31 3 C 1S 1.99192 32 2S 0.71314 33 2PX 0.75301 34 2PY 0.75399 35 2PZ 0.56284 36 3S 0.50814 37 3PX 0.19124 38 3PY 0.18795 39 3PZ 0.42622 40 4XX -0.00066 41 4YY -0.00070 42 4ZZ -0.02442 43 4XY 0.01358 44 4XZ 0.00397 45 4YZ 0.00423 46 4 C 1S 1.99192 47 2S 0.71314 48 2PX 0.74696 49 2PY 0.76004 50 2PZ 0.56284 51 3S 0.50814 52 3PX 0.21026 53 3PY 0.16892 54 3PZ 0.42622 55 4XX 0.00041 56 4YY 0.00008 57 4ZZ -0.02442 58 4XY 0.01173 59 4XZ 0.00244 60 4YZ 0.00576 61 5 C 1S 1.99192 62 2S 0.71314 63 2PX 0.76058 64 2PY 0.74642 65 2PZ 0.56284 66 3S 0.50813 67 3PX 0.16723 68 3PY 0.21195 69 3PZ 0.42621 70 4XX 0.00023 71 4YY 0.00057 72 4ZZ -0.02442 73 4XY 0.01142 74 4XZ 0.00590 75 4YZ 0.00230 76 6 C 1S 1.99192 77 2S 0.71314 78 2PX 0.75294 79 2PY 0.75406 80 2PZ 0.56284 81 3S 0.50814 82 3PX 0.19129 83 3PY 0.18790 84 3PZ 0.42622 85 4XX -0.00067 86 4YY -0.00069 87 4ZZ -0.02442 88 4XY 0.01358 89 4XZ 0.00396 90 4YZ 0.00423 91 7 H 1S 0.53873 92 2S 0.36397 93 3PX 0.00765 94 3PY 0.00248 95 3PZ 0.00275 96 8 H 1S 0.53873 97 2S 0.36398 98 3PX 0.00227 99 3PY 0.00786 100 3PZ 0.00275 101 9 H 1S 0.53873 102 2S 0.36397 103 3PX 0.00527 104 3PY 0.00485 105 3PZ 0.00275 106 10 H 1S 0.53873 107 2S 0.36397 108 3PX 0.00765 109 3PY 0.00248 110 3PZ 0.00275 111 11 H 1S 0.53873 112 2S 0.36398 113 3PX 0.00227 114 3PY 0.00786 115 3PZ 0.00275 116 12 H 1S 0.53873 117 2S 0.36397 118 3PX 0.00527 119 3PY 0.00486 120 3PZ 0.00275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803178 0.549450 -0.035801 -0.040520 -0.035802 0.549604 2 C 0.549450 4.803161 0.549616 -0.035802 -0.040525 -0.035803 3 C -0.035801 0.549616 4.803177 0.549444 -0.035802 -0.040522 4 C -0.040520 -0.035802 0.549444 4.803172 0.549614 -0.035802 5 C -0.035802 -0.040525 -0.035802 0.549614 4.803157 0.549454 6 C 0.549604 -0.035803 -0.040522 -0.035802 0.549454 4.803180 7 H 0.368561 -0.042249 0.004828 0.000601 0.004829 -0.042251 8 H -0.042254 0.368559 -0.042252 0.004829 0.000601 0.004829 9 H 0.004828 -0.042250 0.368561 -0.042252 0.004829 0.000601 10 H 0.000601 0.004829 -0.042252 0.368562 -0.042249 0.004828 11 H 0.004829 0.000601 0.004829 -0.042254 0.368559 -0.042253 12 H -0.042251 0.004829 0.000601 0.004829 -0.042250 0.368561 7 8 9 10 11 12 1 C 0.368561 -0.042254 0.004828 0.000601 0.004829 -0.042251 2 C -0.042249 0.368559 -0.042250 0.004829 0.000601 0.004829 3 C 0.004828 -0.042252 0.368561 -0.042252 0.004829 0.000601 4 C 0.000601 0.004829 -0.042252 0.368562 -0.042254 0.004829 5 C 0.004829 0.000601 0.004829 -0.042249 0.368559 -0.042250 6 C -0.042251 0.004829 0.000601 0.004828 -0.042253 0.368561 7 H 0.634528 -0.006454 -0.000189 0.000015 -0.000189 -0.006454 8 H -0.006454 0.634543 -0.006454 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006454 0.634533 -0.006455 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006455 0.634529 -0.006454 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006454 0.634545 -0.006455 12 H -0.006454 -0.000189 0.000015 -0.000189 -0.006455 0.634532 Mulliken charges: 1 1 C -0.084423 2 C -0.084415 3 C -0.084427 4 C -0.084420 5 C -0.084415 6 C -0.084427 7 H 0.084424 8 H 0.084417 9 H 0.084421 10 H 0.084424 11 H 0.084417 12 H 0.084422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000001 2 C 0.000003 3 C -0.000006 4 C 0.000004 5 C 0.000002 6 C -0.000005 APT charges: 1 1 C -0.015272 2 C -0.015236 3 C -0.015278 4 C -0.015274 5 C -0.015236 6 C -0.015276 7 H 0.015270 8 H 0.015250 9 H 0.015266 10 H 0.015271 11 H 0.015251 12 H 0.015266 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000003 2 C 0.000014 3 C -0.000012 4 C -0.000004 5 C 0.000014 6 C -0.000010 Electronic spatial extent (au): = 458.0731 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4721 YY= -31.4731 ZZ= -38.5313 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3534 YY= 2.3524 ZZ= -4.7058 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0023 YYY= 0.0017 ZZZ= -0.0001 XYY= -0.0022 XXY= -0.0017 XXZ= -0.0007 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0002 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.6754 YYYY= -270.6767 ZZZZ= -39.8988 XXXY= -0.0005 XXXZ= 0.0004 YYYX= -0.0005 YYYZ= -0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2257 XXZZ= -60.4101 YYZZ= -60.4089 XXYZ= 0.0007 YYXZ= -0.0005 ZZXY= 0.0000 N-N= 2.032654358703D+02 E-N=-9.439024591251D+02 KE= 2.299466483767D+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 1.490474 8 O -0.740049 1.605421 9 O -0.740048 1.605409 10 O -0.597405 1.464526 11 O -0.597401 1.464492 12 O -0.517948 0.936806 13 O -0.458218 1.301994 14 O -0.438542 1.446482 15 O -0.416568 1.212111 16 O -0.416563 1.212122 17 O -0.359978 0.932324 18 O -0.339624 1.390291 19 O -0.339604 1.390295 20 O -0.246912 1.117567 21 O -0.246909 1.117556 22 V 0.002668 1.352464 23 V 0.002676 1.352463 24 V 0.091169 0.908910 25 V 0.145165 0.956711 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 0.190744 1.131408 31 V 0.300725 1.472913 32 V 0.300735 1.472933 33 V 0.318202 1.525544 34 V 0.318222 1.525511 35 V 0.467260 1.458982 36 V 0.527005 1.993607 37 V 0.548338 2.908082 38 V 0.550402 1.681354 39 V 0.561149 1.936006 40 V 0.591841 1.506227 41 V 0.601245 2.488805 42 V 0.601256 2.488803 43 V 0.601535 2.040074 44 V 0.601537 2.040080 45 V 0.624668 1.981554 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 0.819896 2.601624 51 V 0.819898 2.601589 52 V 0.826321 2.918581 53 V 0.844275 2.381450 54 V 0.844279 2.381472 55 V 0.924660 2.493150 56 V 0.936994 2.434562 57 V 0.937008 2.434639 58 V 0.958454 2.939242 59 V 1.078920 2.075265 60 V 1.078927 2.075274 61 V 1.129609 2.258497 62 V 1.129635 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 2.479006 71 V 1.431636 2.479002 72 V 1.750026 2.893981 73 V 1.757840 3.068525 74 V 1.814893 3.088130 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 3.307617 80 V 1.978028 3.022648 81 V 1.978036 3.022662 82 V 2.023835 2.966076 83 V 2.074174 3.347337 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 3.484753 89 V 2.366987 3.251798 90 V 2.411033 3.272240 91 V 2.414942 3.342705 92 V 2.414973 3.342806 93 V 2.443305 3.813941 94 V 2.443323 3.813924 95 V 2.494625 4.091542 96 V 2.494651 4.091604 97 V 2.525972 3.849208 98 V 2.593374 3.753146 99 V 2.600374 3.594357 100 V 2.600382 3.594363 101 V 2.657888 3.926158 102 V 2.771964 3.826401 103 V 2.811478 4.249484 104 V 2.811512 4.249482 105 V 3.049297 4.437291 106 V 3.049328 4.437438 107 V 3.192655 5.012976 108 V 3.235281 4.849010 109 V 3.248147 4.868902 110 V 3.248162 4.868849 111 V 3.394790 4.946378 112 V 3.509239 5.397570 113 V 3.509258 5.397617 114 V 3.952914 5.926574 115 V 4.130472 10.116778 116 V 4.161866 10.149945 117 V 4.161870 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= 2.299466483767D+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: ben_opt 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 1.21891 4 C 1 S Ryd( 4S) 0.00003 4.03372 5 C 1 px Val( 2p) 1.18780 -0.04682 6 C 1 px Ryd( 3p) 0.00514 1.08966 7 C 1 py Val( 2p) 1.07589 -0.03091 8 C 1 py Ryd( 3p) 0.00442 0.73379 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 2.49675 12 C 1 dxz Ryd( 3d) 0.00032 1.91066 13 C 1 dyz Ryd( 3d) 0.00049 1.94874 14 C 1 dx2y2 Ryd( 3d) 0.00071 2.54513 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 4.03372 20 C 2 px Val( 2p) 1.07138 -0.03027 21 C 2 px Ryd( 3p) 0.00439 0.71944 22 C 2 py Val( 2p) 1.19232 -0.04747 23 C 2 py Ryd( 3p) 0.00517 1.10403 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 2.48196 27 C 2 dxz Ryd( 3d) 0.00050 1.95030 28 C 2 dyz Ryd( 3d) 0.00031 1.90911 29 C 2 dx2y2 Ryd( 3d) 0.00073 2.55994 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 4.03371 35 C 3 px Val( 2p) 1.13641 -0.03951 36 C 3 px Ryd( 3p) 0.00481 0.92617 37 C 3 py Val( 2p) 1.12728 -0.03822 38 C 3 py Ryd( 3p) 0.00475 0.89728 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 2.58421 42 C 3 dxz Ryd( 3d) 0.00040 1.92823 43 C 3 dyz Ryd( 3d) 0.00041 1.93118 44 C 3 dx2y2 Ryd( 3d) 0.00061 2.45769 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) 1.18785 -0.04682 51 C 4 px Ryd( 3p) 0.00514 1.08973 52 C 4 py Val( 2p) 1.07585 -0.03091 53 C 4 py Ryd( 3p) 0.00442 0.73371 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 2.49664 57 C 4 dxz Ryd( 3d) 0.00032 1.91073 58 C 4 dyz Ryd( 3d) 0.00049 1.94868 59 C 4 dx2y2 Ryd( 3d) 0.00071 2.54526 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 1.21893 64 C 5 S Ryd( 4S) 0.00003 4.03370 65 C 5 px Val( 2p) 1.07135 -0.03026 66 C 5 px Ryd( 3p) 0.00439 0.71939 67 C 5 py Val( 2p) 1.19236 -0.04747 68 C 5 py Ryd( 3p) 0.00517 1.10409 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 2.48187 72 C 5 dxz Ryd( 3d) 0.00050 1.95025 73 C 5 dyz Ryd( 3d) 0.00031 1.90917 74 C 5 dx2y2 Ryd( 3d) 0.00073 2.56004 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 4.03372 80 C 6 px Val( 2p) 1.13633 -0.03951 81 C 6 px Ryd( 3p) 0.00481 0.92605 82 C 6 py Val( 2p) 1.12736 -0.03823 83 C 6 py Ryd( 3p) 0.00475 0.89740 84 C 6 pz Val( 2p) 0.99845 -0.09664 85 C 6 pz Ryd( 3p) 0.00061 0.62618 86 C 6 dxy Ryd( 3d) 0.00076 2.58421 87 C 6 dxz Ryd( 3d) 0.00040 1.92812 88 C 6 dyz Ryd( 3d) 0.00041 1.93129 89 C 6 dx2y2 Ryd( 3d) 0.00061 2.45767 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 2.98826 94 H 7 py Ryd( 2p) 0.00009 2.58211 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 2.56571 99 H 8 py Ryd( 2p) 0.00040 3.00465 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 2.80167 104 H 9 py Ryd( 2p) 0.00023 2.76872 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 2.98834 109 H 10 py Ryd( 2p) 0.00009 2.58205 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 2.56567 114 H 11 py Ryd( 2p) 0.00040 3.00471 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 2.80154 119 H 12 py Ryd( 2p) 0.00023 2.76883 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 4.22612 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 0.5730 -0.0097 -0.5639 -0.0343 0.0001 0.0000 -0.0164 0.0000 0.0000 0.0026 -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 -0.6011 -0.0336 0.5339 -0.0120 0.0000 0.0000 -0.0166 0.0000 0.0000 -0.0004 -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 0.1618 -0.0272 0.7875 0.0231 0.0000 0.0000 0.0086 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 -0.2019 -0.0346 -0.7782 -0.0087 0.0000 0.0000 0.0059 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 0.0134 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 0.8025 -0.0140 0.2442 -0.0043 0.0000 0.0000 -0.0093 0.0000 0.0000 -0.0138 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 0.7748 0.0249 0.2143 -0.0256 0.0000 0.0000 0.0105 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 -0.7629 -0.0064 -0.2536 -0.0351 0.0001 0.0000 0.0079 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 0.0132 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 -0.0190 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 0.1898 -0.0033 0.8171 -0.0142 0.0000 0.0000 -0.0073 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 0.2019 0.0346 0.7782 0.0087 0.0000 0.0000 0.0059 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 -0.1618 0.0272 -0.7875 -0.0231 0.0000 0.0000 0.0086 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 0.6128 -0.0107 -0.5729 0.0100 -0.0001 0.0000 -0.0166 0.0000 0.0000 0.0011 -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 -0.5730 0.0097 0.5639 0.0344 0.0001 0.0000 -0.0164 0.0000 0.0000 0.0026 -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 0.6011 0.0336 -0.5338 0.0120 0.0000 0.0000 -0.0166 0.0000 0.0000 -0.0004 -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 0.8025 -0.0140 0.2441 -0.0042 0.0000 0.0000 0.0093 0.0000 0.0000 0.0138 -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 -0.7749 -0.0249 -0.2143 0.0256 -0.0001 0.0000 0.0105 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 0.7629 0.0064 0.2536 0.0351 0.0001 0.0000 0.0079 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 0.1897 -0.0033 0.8171 -0.0142 0.0000 0.0000 0.0073 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( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.6127 -0.0107 -0.5729 0.0100 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0011 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 -0.0288 -0.9198 -0.0088 -0.2801 0.0000 0.0000 -0.1468 0.0000 0.0000 -0.2188 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 -0.0115 0.2887 0.0377 -0.9482 0.0000 0.0002 0.1049 0.0000 0.0000 -0.0701 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.60%)d61.49( 98.40%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1262 0.0000 0.2459 -0.9610 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 0.3560 -0.0315 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 0.0191 0.0162 0.0058 0.0051 0.0000 0.0000 0.0992 -0.0001 0.0003 0.1488 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 0.0633 0.0115 -0.0068 -0.2177 -0.0294 -0.9365 0.0000 -0.0001 -0.1161 0.0000 0.0000 0.2365 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 -0.9655 -0.0089 0.2244 0.0000 0.0001 0.1133 0.0000 0.0000 0.0555 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 -0.9753 0.1808 -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 -0.0554 0.3532 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 0.0045 0.0040 0.0195 0.0165 0.0000 -0.0001 0.0784 0.0001 -0.0001 -0.1607 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 0.0220 0.7024 -0.0206 -0.6565 0.0000 0.0000 0.2629 0.0000 0.0000 -0.0177 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 0.6768 -0.0288 0.7242 0.0000 -0.0001 0.0083 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 -0.7094 -0.6933 -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 0.1505 -0.3244 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 -0.0126 0.0136 0.0115 0.0000 0.0001 -0.1784 0.0000 0.0001 0.0114 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%)d12.68( 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 0.0288 0.9199 0.0088 0.2797 0.0000 0.0000 -0.1468 0.0000 0.0000 -0.2189 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 0.0003 0.0000 -0.0115 0.2884 0.0377 -0.9483 0.0000 -0.0002 -0.1047 0.0000 0.0000 0.0704 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 -0.3312 0.9350 0.0000 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 -0.2780 -0.2249 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 -0.0191 -0.0163 -0.0058 -0.0047 0.0000 -0.0001 0.1000 0.0001 -0.0002 0.1482 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%)d16.30( 7.04%) 0.0000 -0.0135 0.0633 0.0115 0.0068 0.2173 0.0294 0.9366 0.0000 0.0000 -0.1161 0.0000 0.0000 0.2365 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 -0.9656 -0.0089 0.2241 0.0000 -0.0001 -0.1132 0.0000 0.0000 -0.0557 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.61%)d61.26( 98.39%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1264 -0.0001 0.9552 -0.2676 -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 -0.2055 -0.2926 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 -0.0045 -0.0037 -0.0195 -0.0166 0.0000 -0.0001 0.0793 -0.0001 0.0001 -0.1602 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 -0.7022 0.0206 0.6568 0.0000 0.0000 0.2629 0.0000 0.0000 -0.0177 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 -0.0269 0.6771 -0.0288 0.7239 0.0000 0.0001 -0.0086 0.0000 0.0000 -0.1259 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.60%)d61.50( 98.40%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1262 0.0000 0.6443 0.7543 -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 0.3335 -0.1287 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 0.0124 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( 6.79%)p 1.05( 7.12%)d12.68( 86.09%) 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( 41.10%)p 0.00( 0.03%)d 1.43( 58.86%) 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 0.0001 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. (0.00083) RY*( 1) H 8 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0017 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 0.0054 -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 0.0001 -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 0.5730 -0.0097 -0.5639 -0.0343 0.0001 0.0000 -0.0164 0.0000 0.0000 0.0026 -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 -0.6011 -0.0336 0.5339 -0.0120 0.0000 0.0000 -0.0166 0.0000 0.0000 -0.0004 -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 0.1618 -0.0272 0.7875 0.0231 0.0000 0.0000 0.0086 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 -0.2019 -0.0346 -0.7782 -0.0087 0.0000 0.0000 0.0059 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 0.0134 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 -0.8025 0.0140 -0.2442 0.0043 0.0000 0.0000 0.0093 0.0000 0.0000 0.0138 -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 -0.7748 -0.0249 -0.2143 0.0256 0.0000 0.0000 -0.0105 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 0.7629 0.0064 0.2536 0.0351 -0.0001 0.0000 -0.0079 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 -0.0132 -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 0.0190 -0.0046 0.0000 0.0000 112. (0.01225) 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 -0.1898 0.0033 -0.8171 0.0142 0.0000 0.0000 0.0073 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 -0.2019 -0.0346 -0.7782 -0.0087 0.0000 0.0000 -0.0059 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 0.1618 -0.0272 0.7875 0.0231 0.0000 0.0000 -0.0086 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 -0.6128 0.0107 0.5729 -0.0100 0.0001 0.0000 0.0166 0.0000 0.0000 -0.0011 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 -0.5730 0.0097 0.5639 0.0344 0.0001 0.0000 -0.0164 0.0000 0.0000 0.0026 -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 0.6011 0.0336 -0.5338 0.0120 0.0000 0.0000 -0.0166 0.0000 0.0000 -0.0004 -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 -0.8025 0.0140 -0.2441 0.0042 0.0000 0.0000 -0.0093 0.0000 0.0000 -0.0138 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 0.7749 0.0249 0.2143 -0.0256 0.0001 0.0000 -0.0105 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 -0.7629 -0.0064 -0.2536 -0.0351 -0.0001 0.0000 -0.0079 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 -0.1897 0.0033 -0.8171 0.0142 0.0000 0.0000 -0.0073 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( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.6127 0.0107 0.5729 -0.0100 0.0000 0.0000 -0.0166 0.0000 0.0000 0.0011 -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 90.0 316.9 90.0 313.3 3.7 90.0 140.6 3.6 2. BD ( 1) C 1 - C 6 90.0 76.9 90.0 80.6 3.7 90.0 253.3 3.7 3. BD ( 2) C 1 - C 6 90.0 76.9 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 16.9 90.0 13.3 3.7 90.0 200.6 3.7 6. BD ( 2) C 2 - C 3 90.0 16.9 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 76.9 90.0 73.3 3.6 90.0 260.6 3.6 10. BD ( 1) C 4 - C 5 90.0 136.9 90.0 133.3 3.7 90.0 320.6 3.7 11. BD ( 2) C 4 - C 5 90.0 136.9 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 196.9 90.0 193.3 3.6 90.0 20.6 3.6 108. BD*( 2) C 1 - C 6 90.0 76.9 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 16.9 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 136.9 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),114(v),120(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 -10.04057 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 3.50283 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 2.98791 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 1.11044 37. RY*( 6) C 2 0.00010 2.42553 38. RY*( 7) C 2 0.00005 3.50292 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 2.98787 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 0.76555 46. RY*( 5) C 3 0.00023 1.11038 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 2.43743 50. RY*( 9) C 3 0.00000 1.79043 51. RY*( 10) C 3 0.00001 2.98687 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 3.50281 59. RY*( 8) C 4 0.00001 2.57149 60. RY*( 9) C 4 0.00000 1.79045 61. RY*( 10) C 4 0.00001 2.85282 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 2.98785 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 0.76541 76. RY*( 5) C 6 0.00023 1.11039 77. RY*( 6) C 6 0.00010 2.42554 78. RY*( 7) C 6 0.00005 3.50283 79. RY*( 8) C 6 0.00001 2.43742 80. RY*( 9) C 6 0.00000 1.79043 81. RY*( 10) C 6 0.00001 2.98688 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 0.57370 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 0.58833 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 0.01225 0.48656 113. BD*( 1) C 3 - C 4 0.01576 0.58802 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 0.48658 ------------------------------- 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 --- -13.7793 -12.9692 -11.9390 -0.0006 -0.0003 0.0001 Low frequencies --- 414.0698 414.1914 620.9704 Diagonal vibrational polarizability: 0.2794175 0.2795260 4.1580727 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 -- 414.0698 414.1913 620.9704 Red. masses -- 2.9401 2.9400 6.0700 Frc consts -- 0.2970 0.2972 1.3790 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 0.20 0.34 0.11 0.00 2 6 0.00 0.00 0.24 0.00 0.00 0.02 0.09 -0.20 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 -0.22 0.04 -0.22 0.00 4 6 0.00 0.00 -0.14 0.00 0.00 0.20 -0.34 -0.11 0.00 5 6 0.00 0.00 0.24 0.00 0.00 0.02 -0.09 0.20 0.00 6 6 0.00 0.00 -0.10 0.00 0.00 -0.22 -0.04 0.22 0.00 7 1 0.00 0.00 -0.31 0.00 0.00 0.43 0.34 0.10 0.00 8 1 0.00 0.00 0.52 0.00 0.00 0.05 -0.23 -0.13 0.00 9 1 0.00 0.00 -0.22 0.00 0.00 -0.48 0.27 0.02 0.00 10 1 0.00 0.00 -0.31 0.00 0.00 0.43 -0.34 -0.10 0.00 11 1 0.00 0.00 0.52 0.00 0.00 0.05 0.23 0.13 0.00 12 1 0.00 0.00 -0.22 0.00 0.00 -0.48 -0.27 -0.02 0.00 4 5 6 A A A Frequencies -- 620.9878 693.2019 718.2896 Red. masses -- 6.0698 1.0848 3.8705 Frc consts -- 1.3791 0.3071 1.1766 IR Inten -- 0.0000 74.2469 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.15 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 0.14 0.29 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 0.28 -0.15 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 0.05 -0.15 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 -0.14 -0.29 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 -0.28 0.15 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 0.06 -0.22 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 -0.04 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 -- 864.2377 864.2712 973.7434 Red. masses -- 1.2476 1.2476 1.3597 Frc consts -- 0.5490 0.5490 0.7596 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 0.04 0.00 0.00 -0.08 2 6 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 0.09 3 6 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 -0.01 4 6 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 -0.08 5 6 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 0.09 6 6 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 -0.01 7 1 0.00 0.00 0.51 0.00 0.00 -0.25 0.00 0.00 0.46 8 1 0.00 0.00 0.48 0.00 0.00 0.32 0.00 0.00 -0.52 9 1 0.00 0.00 -0.04 0.00 0.00 0.57 0.00 0.00 0.05 10 1 0.00 0.00 -0.51 0.00 0.00 0.25 0.00 0.00 0.46 11 1 0.00 0.00 -0.48 0.00 0.00 -0.32 0.00 0.00 -0.52 12 1 0.00 0.00 0.04 0.00 0.00 -0.57 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 973.8115 1012.4615 1017.8747 Red. masses -- 1.3597 1.2237 6.5559 Frc consts -- 0.7597 0.7391 4.0020 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.00 -0.06 0.28 0.08 0.00 2 6 0.00 0.00 -0.04 0.00 0.00 0.06 -0.07 -0.28 0.00 3 6 0.00 0.00 0.10 0.00 0.00 -0.06 -0.21 0.20 0.00 4 6 0.00 0.00 -0.06 0.00 0.00 0.06 0.28 0.08 0.00 5 6 0.00 0.00 -0.04 0.00 0.00 -0.06 -0.07 -0.28 0.00 6 6 0.00 0.00 0.10 0.00 0.00 0.06 -0.21 0.20 0.00 7 1 0.00 0.00 0.33 0.00 0.00 0.40 0.27 0.08 0.00 8 1 0.00 0.00 0.24 0.00 0.00 -0.40 -0.06 -0.28 0.00 9 1 0.00 0.00 -0.57 0.00 0.00 0.40 -0.21 0.20 0.00 10 1 0.00 0.00 0.33 0.00 0.00 -0.40 0.27 0.08 0.00 11 1 0.00 0.00 0.24 0.00 0.00 0.40 -0.06 -0.28 0.00 12 1 0.00 0.00 -0.57 0.00 0.00 -0.40 -0.21 0.20 0.00 13 14 15 A A A Frequencies -- 1019.9177 1066.3863 1066.4480 Red. masses -- 6.0150 1.6846 1.6844 Frc consts -- 3.6865 1.1287 1.1287 IR Inten -- 0.0000 3.4012 3.4004 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.08 0.00 0.04 0.08 0.00 0.11 -0.02 0.00 2 6 0.06 0.27 0.00 -0.08 -0.03 0.00 -0.01 0.11 0.00 3 6 -0.20 0.19 0.00 0.08 -0.08 0.00 -0.06 -0.05 0.00 4 6 -0.26 -0.08 0.00 0.04 0.08 0.00 0.11 -0.01 0.00 5 6 -0.06 -0.27 0.00 -0.08 -0.03 0.00 -0.01 0.11 0.00 6 6 0.20 -0.19 0.00 0.08 -0.08 0.00 -0.06 -0.05 0.00 7 1 0.29 0.09 0.00 -0.07 0.45 0.00 0.19 -0.26 0.00 8 1 0.07 0.29 0.00 -0.49 0.06 0.00 -0.21 0.17 0.00 9 1 -0.22 0.21 0.00 0.07 -0.11 0.00 -0.38 -0.39 0.00 10 1 -0.29 -0.09 0.00 -0.07 0.45 0.00 0.19 -0.26 0.00 11 1 -0.07 -0.29 0.00 -0.49 0.06 0.00 -0.21 0.16 0.00 12 1 0.22 -0.21 0.00 0.07 -0.11 0.00 -0.38 -0.39 0.00 16 17 18 A A A Frequencies -- 1179.2556 1202.2235 1202.2339 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 0.00 0.00 0.00 2 6 0.03 -0.01 0.00 0.03 -0.01 0.00 0.05 -0.01 0.00 3 6 -0.02 -0.02 0.00 0.02 0.02 0.00 -0.04 -0.04 0.00 4 6 -0.01 0.03 0.00 0.02 -0.06 0.00 0.00 0.00 0.00 5 6 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.05 0.01 0.00 6 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.04 0.04 0.00 7 1 -0.12 0.39 0.00 -0.17 0.55 0.00 0.02 -0.05 0.00 8 1 0.40 -0.09 0.00 0.32 -0.07 0.00 0.46 -0.11 0.00 9 1 -0.28 -0.30 0.00 0.17 0.18 0.00 -0.35 -0.38 0.00 10 1 -0.12 0.39 0.00 0.17 -0.55 0.00 -0.02 0.04 0.00 11 1 0.40 -0.09 0.00 -0.32 0.07 0.00 -0.46 0.11 0.00 12 1 -0.28 -0.30 0.00 -0.17 -0.18 0.00 0.35 0.38 0.00 19 20 21 A A A Frequencies -- 1356.0665 1380.2455 1524.3933 Red. masses -- 6.7150 1.2476 2.0377 Frc consts -- 7.2754 1.4003 2.7898 IR Inten -- 0.0000 0.0000 6.6150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.28 0.00 0.02 -0.06 0.00 -0.02 -0.13 0.00 2 6 0.29 -0.07 0.00 0.06 -0.01 0.00 0.14 0.00 0.00 3 6 -0.20 -0.21 0.00 0.04 0.04 0.00 -0.05 0.08 0.00 4 6 -0.09 0.28 0.00 -0.02 0.06 0.00 -0.02 -0.13 0.00 5 6 0.29 -0.07 0.00 -0.06 0.01 0.00 0.14 0.00 0.00 6 6 -0.20 -0.22 0.00 -0.04 -0.04 0.00 -0.05 0.08 0.00 7 1 0.08 -0.27 0.00 -0.12 0.39 0.00 -0.19 0.38 0.00 8 1 -0.28 0.06 0.00 -0.39 0.09 0.00 -0.48 0.15 0.00 9 1 0.19 0.21 0.00 -0.28 -0.29 0.00 -0.14 0.02 0.00 10 1 0.08 -0.27 0.00 0.12 -0.39 0.00 -0.19 0.38 0.00 11 1 -0.28 0.06 0.00 0.39 -0.09 0.00 -0.48 0.15 0.00 12 1 0.19 0.21 0.00 0.28 0.29 0.00 -0.14 0.02 0.00 22 23 24 A A A Frequencies -- 1524.4436 1653.0290 1653.1367 Red. masses -- 2.0378 5.4011 5.4024 Frc consts -- 2.7902 8.6955 8.6987 IR Inten -- 6.6186 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.07 0.00 -0.05 0.32 0.00 0.17 -0.05 0.00 2 6 0.03 -0.10 0.00 0.04 -0.16 0.00 -0.32 0.04 0.00 3 6 0.11 0.10 0.00 0.09 0.25 0.00 0.23 0.09 0.00 4 6 -0.10 0.07 0.00 0.05 -0.32 0.00 -0.17 0.05 0.00 5 6 0.03 -0.10 0.00 -0.04 0.16 0.00 0.32 -0.04 0.00 6 6 0.11 0.10 0.00 -0.09 -0.25 0.00 -0.23 -0.09 0.00 7 1 0.01 -0.35 0.00 0.16 -0.36 0.00 0.12 0.16 0.00 8 1 -0.22 -0.06 0.00 -0.12 -0.14 0.00 0.39 -0.13 0.00 9 1 -0.35 -0.40 0.00 -0.29 -0.15 0.00 -0.10 -0.29 0.00 10 1 0.01 -0.35 0.00 -0.16 0.36 0.00 -0.12 -0.17 0.00 11 1 -0.22 -0.06 0.00 0.13 0.14 0.00 -0.39 0.13 0.00 12 1 -0.35 -0.40 0.00 0.29 0.15 0.00 0.10 0.29 0.00 25 26 27 A A A Frequencies -- 3174.3649 3183.8739 3183.9853 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4320 6.4957 6.4961 IR Inten -- 0.0005 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.02 0.01 0.00 -0.04 -0.01 0.00 2 6 0.01 0.03 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 3 6 0.02 -0.02 0.00 -0.02 0.02 0.00 -0.03 0.03 0.00 4 6 -0.03 -0.01 0.00 -0.02 -0.01 0.00 0.04 0.01 0.00 5 6 0.01 0.03 0.00 0.01 0.05 0.00 0.00 0.00 0.00 6 6 0.02 -0.02 0.00 0.02 -0.02 0.00 0.03 -0.03 0.00 7 1 0.39 0.12 0.00 -0.28 -0.09 0.00 0.47 0.14 0.00 8 1 -0.09 -0.40 0.00 0.13 0.56 0.00 0.00 0.01 0.00 9 1 -0.30 0.28 0.00 0.20 -0.19 0.00 0.37 -0.34 0.00 10 1 0.39 0.12 0.00 0.28 0.09 0.00 -0.47 -0.14 0.00 11 1 -0.09 -0.40 0.00 -0.13 -0.56 0.00 0.00 0.00 0.00 12 1 -0.30 0.28 0.00 -0.20 0.19 0.00 -0.37 0.34 0.00 28 29 30 A A A Frequencies -- 3199.5358 3199.6476 3210.1753 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.6063 6.6067 6.6772 IR Inten -- 46.5650 46.5375 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 0.01 0.00 0.03 -0.03 0.00 -0.03 0.03 0.00 7 1 -0.28 -0.08 0.00 -0.47 -0.15 0.00 0.39 0.12 0.00 8 1 -0.13 -0.56 0.00 0.01 0.00 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 -0.15 0.00 -0.39 -0.12 0.00 11 1 -0.13 -0.56 0.00 0.01 0.01 0.00 -0.09 -0.40 0.00 12 1 0.21 -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 -- 317.12926 317.13832 634.26758 X 0.99937 -0.03543 0.00000 Y 0.03543 0.99937 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27312 0.27311 0.13656 Rotational constants (GHZ): 5.69087 5.69071 2.84539 Zero-point vibrational energy 264180.2 (Joules/Mol) 63.14057 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 595.75 595.93 893.44 893.46 997.36 (Kelvin) 1033.46 1243.44 1243.49 1401.00 1401.10 1456.70 1464.49 1467.43 1534.29 1534.38 1696.68 1729.73 1729.74 1951.07 1985.86 2193.26 2193.33 2378.34 2378.49 4567.20 4580.88 4581.04 4603.41 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 0.223689D-33 -33.650355 -77.482806 Total V=0 0.428500D+13 12.631951 29.086141 Vib (Bot) 0.912916D-46 -46.039569 -106.010026 Vib (Bot) 1 0.425972D+00 -0.370619 -0.853383 Vib (Bot) 2 0.425808D+00 -0.370787 -0.853768 Vib (V=0) 0.174878D+01 0.242736 0.558921 Vib (V=0) 1 0.115685D+01 0.063277 0.145701 Vib (V=0) 2 0.115674D+01 0.063237 0.145609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.904118D+05 4.956225 11.412130 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095723 0.000021608 -0.000002515 2 6 -0.000100312 -0.000021362 -0.000014046 3 6 -0.000058817 0.000103507 0.000010697 4 6 0.000064803 -0.000117793 -0.000000281 5 6 -0.000059551 -0.000070781 -0.000014946 6 6 0.000055199 0.000077283 0.000014711 7 1 -0.000099727 -0.000166337 0.000003631 8 1 0.000104347 -0.000157922 0.000000380 9 1 0.000197809 -0.000012398 0.000002712 10 1 0.000084720 0.000179906 -0.000001338 11 1 -0.000091435 0.000170454 0.000004228 12 1 -0.000192758 -0.000006165 -0.000003233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197809 RMS 0.000090930 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000198160 RMS 0.000081970 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 --- 0.01718 0.01719 0.01822 0.02379 0.02379 Eigenvalues --- 0.02686 0.02831 0.02832 0.02890 0.10833 Eigenvalues --- 0.11342 0.11343 0.12109 0.12763 0.12764 Eigenvalues --- 0.19308 0.19501 0.19504 0.28755 0.35710 Eigenvalues --- 0.35713 0.36019 0.36031 0.36033 0.36230 Eigenvalues --- 0.41852 0.41857 0.47445 0.47446 0.51547 Angle between quadratic step and forces= 23.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029253 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63861 0.00010 0.00000 0.00008 0.00008 2.63869 R2 2.63827 0.00018 0.00000 0.00043 0.00043 2.63870 R3 2.05236 0.00019 0.00000 0.00053 0.00053 2.05289 R4 2.63822 0.00019 0.00000 0.00047 0.00047 2.63869 R5 2.05238 0.00019 0.00000 0.00051 0.00051 2.05289 R6 2.63865 0.00009 0.00000 0.00005 0.00005 2.63870 R7 2.05235 0.00020 0.00000 0.00054 0.00054 2.05289 R8 2.63822 0.00020 0.00000 0.00047 0.00047 2.63869 R9 2.05235 0.00020 0.00000 0.00054 0.00054 2.05289 R10 2.63860 0.00010 0.00000 0.00009 0.00009 2.63869 R11 2.05237 0.00019 0.00000 0.00053 0.00053 2.05289 R12 2.05236 0.00019 0.00000 0.00053 0.00053 2.05289 A1 2.09436 0.00001 0.00000 0.00004 0.00004 2.09440 A2 2.09434 0.00000 0.00000 0.00005 0.00005 2.09439 A3 2.09448 -0.00001 0.00000 -0.00008 -0.00008 2.09440 A4 2.09443 -0.00001 0.00000 -0.00003 -0.00003 2.09440 A5 2.09424 0.00002 0.00000 0.00016 0.00016 2.09440 A6 2.09451 -0.00001 0.00000 -0.00012 -0.00012 2.09439 A7 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A8 2.09454 -0.00001 0.00000 -0.00014 -0.00014 2.09440 A9 2.09426 0.00001 0.00000 0.00014 0.00014 2.09440 A10 2.09436 0.00001 0.00000 0.00004 0.00004 2.09440 A11 2.09423 0.00001 0.00000 0.00017 0.00017 2.09440 A12 2.09459 -0.00002 0.00000 -0.00021 -0.00021 2.09439 A13 2.09444 -0.00001 0.00000 -0.00004 -0.00004 2.09440 A14 2.09447 0.00000 0.00000 -0.00008 -0.00008 2.09440 A15 2.09428 0.00001 0.00000 0.00012 0.00012 2.09439 A16 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A17 2.09450 -0.00001 0.00000 -0.00010 -0.00010 2.09440 A18 2.09430 0.00001 0.00000 0.00010 0.00010 2.09440 D1 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D2 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D3 3.14142 0.00000 0.00000 0.00018 0.00018 3.14159 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D6 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D7 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D8 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D9 0.00021 -0.00001 0.00000 -0.00021 -0.00021 0.00000 D10 -3.14144 0.00000 0.00000 -0.00015 -0.00015 -3.14159 D11 -3.14153 0.00000 0.00000 -0.00006 -0.00006 -3.14159 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D14 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D15 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D16 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D17 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D18 -3.14149 0.00000 0.00000 -0.00010 -0.00010 -3.14159 D19 3.14150 0.00000 0.00000 0.00010 0.00010 3.14159 D20 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D21 0.00019 -0.00001 0.00000 -0.00019 -0.00019 0.00000 D22 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.000814 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-4.622385D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3961 -DE/DX = 0.0002 ! ! R3 R(1,7) 1.0861 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.3961 -DE/DX = 0.0002 ! ! R5 R(2,8) 1.0861 -DE/DX = 0.0002 ! ! R6 R(3,4) 1.3963 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.0861 -DE/DX = 0.0002 ! ! R8 R(4,5) 1.3961 -DE/DX = 0.0002 ! ! R9 R(4,10) 1.0861 -DE/DX = 0.0002 ! ! R10 R(5,6) 1.3963 -DE/DX = 0.0001 ! ! R11 R(5,11) 1.0861 -DE/DX = 0.0002 ! ! R12 R(6,12) 1.0861 -DE/DX = 0.0002 ! ! A1 A(2,1,6) 119.9982 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9968 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.005 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0021 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9911 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0068 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9997 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0083 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.992 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9981 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.9905 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0113 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0024 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0044 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9932 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9995 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.006 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.9945 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0059 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0022 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.99 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0019 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0055 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9972 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9987 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.007 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0118 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -179.9913 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.9964 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0005 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0063 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 179.9941 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 179.9969 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.0028 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0051 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) -179.9942 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 179.9945 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0054 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.011 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 180.0027 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 180.0001 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) -0.0083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-126|Freq|RB3LYP|6-31G(d,p)|C6H6|CD1017|23-F eb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||ben_opt||0,1|C,-1.4557005114,-1.3787904169,0.0000751358|C ,-0.0594101934,-1.3788197561,0.0005852101|C,0.6387025704,-0.1698126086 ,-0.0000887429|C,-0.0593893418,1.0394644705,-0.0010245807|C,-1.4554749 107,1.0394916765,-0.0014182267|C,-2.1536924204,-0.169685186,-0.0009844 297|H,-1.9986989422,-2.3193671787,0.0004345783|H,0.4834599965,-2.31948 18412,0.0013725371|H,1.7247597883,-0.1697178932,0.0001658236|H,0.48384 3432,1.9798986188,-0.0014522029|H,-1.9985618052,1.9800214729,-0.002241 4647|H,-3.2397568619,-0.1695138778,-0.0013346374||Version=EM64W-G09Rev D.01|State=1-A|HF=-232.2582041|RMSD=6.417e-010|RMSF=9.093e-005|ZeroPoi 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File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 09:26:29 2018.