Entering Link 1 = C:\G09W\l1.exe PID= 2892. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 29-Nov-2012 ****************************************** %chk=H:\3rd year labs\computational\module 3\week 4\butadiene\butadiene_631_opti misation_MO.chk --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.89392 0.24229 0. H -1.95697 0.00572 0. C -0.54024 1.53403 0. H 0.49788 1.85444 0. H -1.28806 2.32017 0. C 0. -0.9261 0. C 1.33928 -0.92273 0. H 1.92041 -0.00471 0. H 1.90235 -1.85018 0. H -0.50635 -1.89029 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893919 0.242285 0.000000 2 1 0 -1.956966 0.005720 0.000000 3 6 0 -0.540238 1.534027 0.000000 4 1 0 0.497883 1.854439 0.000000 5 1 0 -1.288064 2.320166 0.000000 6 6 0 0.000000 -0.926102 0.000000 7 6 0 1.339280 -0.922734 0.000000 8 1 0 1.920411 -0.004708 0.000000 9 1 0 1.902354 -1.850184 0.000000 10 1 0 -0.506351 -1.890286 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089050 0.000000 3 C 1.339286 2.083948 0.000000 4 H 2.129825 3.073116 1.086443 0.000000 5 H 2.114932 2.409167 1.085015 1.845672 0.000000 6 C 1.471129 2.167489 2.518748 2.824765 3.492473 7 C 2.518819 3.424509 3.093260 2.901834 4.173647 8 H 2.825148 3.877391 2.902154 2.340943 3.962240 9 H 3.492502 4.282374 4.173624 3.961915 5.250769 10 H 2.167502 2.387283 3.424480 3.877041 4.282403 6 7 8 9 10 6 C 0.000000 7 C 1.339284 0.000000 8 H 2.130011 1.086502 0.000000 9 H 2.114917 1.084995 1.845564 0.000000 10 H 1.089055 2.083869 3.073203 2.409038 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893919 -0.242285 0.000000 2 1 0 -1.956966 -0.005720 0.000000 3 6 0 -0.540238 -1.534027 0.000000 4 1 0 0.497883 -1.854439 0.000000 5 1 0 -1.288064 -2.320166 0.000000 6 6 0 0.000000 0.926102 0.000000 7 6 0 1.339280 0.922734 0.000000 8 1 0 1.920411 0.004708 0.000000 9 1 0 1.902354 1.850184 0.000000 10 1 0 -0.506351 1.890286 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5204525 5.6202334 4.4564079 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 90 basis functions, 154 primitive gaussians, 90 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4954355756 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 68 22 NBsUse= 90 1.00D-06 NBFU= 68 22 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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') The electronic state of the initial guess is 1-A'. 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. Keep R1 ints in memory in canonical form, NReq=9422646. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.995495281 A.U. after 11 cycles Convg = 0.7762D-08 -V/T = 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19218 -10.19187 -10.18293 -10.18293 -0.79859 Alpha occ. eigenvalues -- -0.72497 -0.61780 -0.52577 -0.48695 -0.43613 Alpha occ. eigenvalues -- -0.41531 -0.35859 -0.34692 -0.31770 -0.22808 Alpha virt. eigenvalues -- -0.03115 0.09488 0.10096 0.11483 0.15352 Alpha virt. eigenvalues -- 0.19251 0.20141 0.21053 0.30439 0.33920 Alpha virt. eigenvalues -- 0.43186 0.46153 0.52715 0.52763 0.58402 Alpha virt. eigenvalues -- 0.59506 0.62576 0.64104 0.67749 0.68879 Alpha virt. eigenvalues -- 0.69269 0.81386 0.83935 0.85651 0.87268 Alpha virt. eigenvalues -- 0.91318 0.95117 0.96790 1.04134 1.07366 Alpha virt. eigenvalues -- 1.18022 1.22287 1.31242 1.35171 1.41950 Alpha virt. eigenvalues -- 1.46733 1.47860 1.50992 1.74901 1.83547 Alpha virt. eigenvalues -- 1.89718 1.91449 1.95422 1.95871 2.02226 Alpha virt. eigenvalues -- 2.07311 2.08121 2.11654 2.20988 2.28812 Alpha virt. eigenvalues -- 2.37986 2.38617 2.41321 2.44006 2.49422 Alpha virt. eigenvalues -- 2.51114 2.51400 2.60023 2.66452 2.69547 Alpha virt. eigenvalues -- 2.70615 2.80550 2.90179 2.93153 3.14353 Alpha virt. eigenvalues -- 3.23231 3.28535 3.37017 3.49375 3.55324 Alpha virt. eigenvalues -- 3.80246 4.11807 4.24266 4.36666 4.65138 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19218 -10.19187 -10.18293 -10.18293 -0.79859 1 1 C 1S 0.70479 -0.69772 0.03167 -0.03346 -0.13463 2 2S 0.03476 -0.03486 0.00185 -0.00208 0.26143 3 2PX -0.00011 -0.00020 0.00003 -0.00009 0.05122 4 2PY -0.00009 -0.00020 -0.00028 0.00032 -0.00660 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00734 0.01454 -0.00405 0.00369 0.17134 7 3PX -0.00006 0.00335 -0.00066 0.00047 0.00594 8 3PY 0.00097 0.00033 0.00170 -0.00150 0.00596 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00675 0.00622 -0.00004 0.00010 -0.00316 11 4YY -0.00674 0.00590 0.00001 0.00007 0.00533 12 4ZZ -0.00692 0.00657 -0.00024 0.00020 -0.01437 13 4XY -0.00019 -0.00007 0.00002 0.00007 0.00368 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 H 1S -0.00033 0.00032 -0.00001 0.00001 0.06732 17 2S 0.00130 -0.00069 0.00004 0.00012 0.01529 18 3PX -0.00012 0.00021 -0.00007 0.00011 0.00737 19 3PY 0.00001 -0.00004 0.00004 -0.00002 -0.00178 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 C 1S 0.03170 -0.03275 -0.66636 0.73445 -0.09288 22 2S 0.00114 -0.00130 -0.03304 0.03637 0.17851 23 2PX 0.00003 -0.00006 -0.00005 -0.00002 -0.01223 24 2PY -0.00028 0.00019 0.00001 -0.00004 0.07624 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00278 -0.00419 0.00951 -0.00969 0.12471 27 3PX 0.00006 -0.00042 0.00000 0.00037 -0.00184 28 3PY 0.00147 -0.00194 0.00112 -0.00084 0.00907 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX -0.00050 0.00059 0.00615 -0.00683 -0.00562 31 4YY -0.00049 0.00060 0.00604 -0.00671 0.00475 32 4ZZ -0.00045 0.00037 0.00650 -0.00723 -0.00994 33 4XY 0.00000 -0.00011 0.00003 -0.00007 -0.00233 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00010 0.00011 0.00025 -0.00033 0.04784 37 2S -0.00010 0.00033 -0.00161 0.00139 0.01293 38 3PX -0.00005 0.00007 -0.00017 0.00018 -0.00488 39 3PY 0.00000 -0.00002 -0.00003 -0.00001 0.00274 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S 0.00000 0.00001 0.00029 -0.00030 0.04267 42 2S 0.00033 -0.00024 -0.00124 0.00158 0.00894 43 3PX 0.00003 -0.00003 0.00015 -0.00015 0.00296 44 3PY 0.00007 -0.00002 0.00009 -0.00007 0.00412 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.69754 0.70497 -0.03478 -0.03025 -0.13463 47 2S 0.03440 0.03522 -0.00205 -0.00189 0.26143 48 2PX 0.00006 -0.00014 -0.00031 -0.00030 0.01976 49 2PY 0.00013 -0.00025 -0.00004 0.00001 -0.04770 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00719 -0.01462 0.00438 0.00329 0.17134 52 3PX -0.00094 -0.00057 0.00196 0.00139 -0.00420 53 3PY -0.00023 0.00332 -0.00019 -0.00005 -0.00729 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00660 -0.00602 0.00000 0.00004 0.00314 56 4YY -0.00677 -0.00624 0.00004 0.00012 -0.00097 57 4ZZ -0.00685 -0.00664 0.00025 0.00018 -0.01437 58 4XY -0.00016 0.00015 -0.00002 0.00005 0.00565 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 7 C 1S 0.03137 0.03309 0.73441 0.66640 -0.09287 62 2S 0.00112 0.00132 0.03641 0.03299 0.17849 63 2PX 0.00027 0.00021 0.00002 0.00003 -0.07678 64 2PY 0.00004 -0.00001 -0.00004 0.00003 -0.00813 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00273 0.00422 -0.01041 -0.00872 0.12469 67 3PX -0.00138 -0.00177 0.00117 0.00080 -0.00923 68 3PY -0.00043 -0.00092 0.00028 -0.00016 -0.00059 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00048 -0.00065 -0.00665 -0.00607 0.00506 71 4YY -0.00049 -0.00055 -0.00679 -0.00622 -0.00592 72 4ZZ -0.00044 -0.00037 -0.00717 -0.00657 -0.00994 73 4XY 0.00000 0.00009 0.00001 -0.00002 0.00101 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 8 H 1S -0.00010 -0.00011 -0.00029 -0.00030 0.04782 77 2S -0.00010 -0.00033 0.00174 0.00122 0.01293 78 3PX -0.00002 -0.00004 0.00002 0.00005 -0.00392 79 3PY 0.00005 0.00006 -0.00019 -0.00015 0.00399 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S 0.00000 -0.00001 -0.00032 -0.00027 0.04267 82 2S 0.00033 0.00024 0.00138 0.00146 0.00893 83 3PX -0.00006 -0.00001 0.00005 0.00003 -0.00320 84 3PY -0.00005 -0.00004 0.00018 0.00015 -0.00394 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S -0.00032 -0.00033 0.00001 0.00001 0.06732 87 2S 0.00129 0.00070 -0.00003 0.00013 0.01530 88 3PX -0.00004 -0.00010 0.00006 0.00004 0.00365 89 3PY 0.00011 0.00019 -0.00007 -0.00009 -0.00665 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.72497 -0.61780 -0.52577 -0.48695 -0.43613 1 1 C 1S 0.09065 0.07505 -0.08791 -0.00770 -0.01279 2 2S -0.18046 -0.15396 0.18466 0.01801 0.02474 3 2PX 0.01716 0.01913 -0.12173 0.25850 0.04157 4 2PY 0.12773 -0.19053 -0.03643 0.03212 -0.29004 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.12311 -0.13024 0.15776 0.01271 0.02022 7 3PX 0.01946 0.01121 -0.05604 0.08272 0.01880 8 3PY 0.00932 -0.05173 0.01205 0.00740 -0.09831 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00760 -0.00098 0.00082 0.00038 -0.00477 11 4YY -0.00264 0.00391 -0.01232 -0.00335 -0.00031 12 4ZZ 0.00849 0.00673 -0.00651 -0.00027 -0.00095 13 4XY 0.00813 -0.00758 -0.00399 0.00250 -0.00068 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 H 1S -0.05752 -0.08704 0.13795 -0.12622 -0.05143 17 2S -0.01230 -0.03913 0.07484 -0.09565 -0.04527 18 3PX -0.00549 -0.00676 0.00810 -0.00424 -0.00183 19 3PY 0.00295 -0.00152 -0.00327 0.00234 -0.00561 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 C 1S 0.12970 -0.10650 0.06217 0.01137 -0.00161 22 2S -0.25232 0.21296 -0.12881 -0.02450 0.00502 23 2PX 0.03058 0.01738 -0.10131 0.19550 -0.16174 24 2PY -0.06019 -0.06470 0.17759 0.11016 0.25336 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S -0.20615 0.18105 -0.11533 -0.02867 -0.02166 27 3PX 0.00199 0.00651 -0.03025 0.07456 -0.05797 28 3PY -0.00690 -0.02459 0.06798 0.04333 0.07438 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00564 0.00011 -0.00483 -0.00188 -0.01271 31 4YY -0.00144 -0.00755 0.00902 0.00215 0.00653 32 4ZZ 0.01316 -0.00985 0.00498 0.00060 0.00013 33 4XY 0.00347 0.00181 -0.00669 -0.00124 -0.00299 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.07083 0.10450 -0.13188 0.07443 -0.14376 37 2S -0.01569 0.05062 -0.07823 0.05632 -0.12083 38 3PX 0.00723 -0.00779 0.00780 -0.00129 0.00427 39 3PY -0.00257 0.00221 -0.00014 0.00426 0.00208 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.08108 0.10143 -0.09052 -0.12742 -0.04467 42 2S -0.02483 0.04601 -0.05041 -0.08485 -0.03969 43 3PX -0.00497 0.00614 -0.00593 -0.00234 -0.00425 44 3PY -0.00670 0.00560 -0.00154 -0.00481 0.00340 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72 73 74 75 71 4YY 0.00103 72 4ZZ 0.00014 0.00098 73 4XY 0.00000 0.00000 0.00141 74 4XZ 0.00000 0.00000 0.00000 0.00060 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 8 H 1S 0.00152 -0.00070 0.00303 0.00000 0.00000 77 2S 0.00179 -0.00078 0.00075 0.00000 0.00000 78 3PX -0.00007 -0.00002 0.00001 0.00000 0.00000 79 3PY 0.00003 -0.00005 0.00004 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 81 9 H 1S 0.00157 -0.00070 0.00288 0.00000 0.00000 82 2S 0.00175 -0.00079 0.00068 0.00000 0.00000 83 3PX -0.00007 -0.00002 0.00000 0.00000 0.00000 84 3PY 0.00003 -0.00005 0.00005 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 86 10 H 1S 0.00001 0.00000 0.00014 0.00000 0.00000 87 2S 0.00036 0.00010 0.00051 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 8 H 1S 0.21825 77 2S 0.11425 0.15345 78 3PX 0.00000 0.00000 0.00026 79 3PY 0.00000 0.00000 0.00000 0.00039 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 81 9 H 1S -0.00051 -0.00856 0.00000 0.00005 0.00000 82 2S -0.00842 -0.02798 0.00000 0.00012 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00005 0.00010 0.00000 0.00001 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00000 0.00047 0.00000 0.00000 0.00000 87 2S 0.00045 0.00528 -0.00001 0.00000 0.00000 88 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 9 H 1S 0.21820 82 2S 0.11334 0.14853 83 3PX 0.00000 0.00000 0.00025 84 3PY 0.00000 0.00000 0.00000 0.00041 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 86 10 H 1S -0.00002 -0.00143 0.00000 0.00000 0.00000 87 2S -0.00129 -0.00659 -0.00006 0.00000 0.00000 88 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 10 H 1S 0.22241 87 2S 0.12261 0.17509 88 3PX 0.00000 0.00000 0.00023 89 3PY 0.00000 0.00000 0.00000 0.00044 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.71437 3 2PX 0.72960 4 2PY 0.76525 5 2PZ 0.55887 6 3S 0.50126 7 3PX 0.22471 8 3PY 0.14435 9 3PZ 0.41952 10 4XX -0.00199 11 4YY 0.00245 12 4ZZ -0.02454 13 4XY 0.01151 14 4XZ 0.00145 15 4YZ 0.00680 16 2 H 1S 0.53936 17 2S 0.36394 18 3PX 0.00774 19 3PY 0.00229 20 3PZ 0.00268 21 3 C 1S 1.99176 22 2S 0.70878 23 2PX 0.72822 24 2PY 0.76374 25 2PZ 0.55652 26 3S 0.56718 27 3PX 0.25458 28 3PY 0.23766 29 3PZ 0.44374 30 4XX -0.00468 31 4YY -0.00151 32 4ZZ -0.02546 33 4XY 0.01146 34 4XZ 0.00036 35 4YZ 0.00444 36 4 H 1S 0.53399 37 2S 0.35654 38 3PX 0.00741 39 3PY 0.00264 40 3PZ 0.00274 41 5 H 1S 0.53377 42 2S 0.35169 43 3PX 0.00478 44 3PY 0.00526 45 3PZ 0.00287 46 6 C 1S 1.99185 47 2S 0.71436 48 2PX 0.77111 49 2PY 0.72374 50 2PZ 0.55888 51 3S 0.50128 52 3PX 0.14663 53 3PY 0.22244 54 3PZ 0.41951 55 4XX 0.00041 56 4YY -0.00274 57 4ZZ -0.02454 58 4XY 0.01430 59 4XZ 0.00616 60 4YZ 0.00209 61 7 C 1S 1.99176 62 2S 0.70878 63 2PX 0.76615 64 2PY 0.72578 65 2PZ 0.55653 66 3S 0.56718 67 3PX 0.23106 68 3PY 0.26119 69 3PZ 0.44374 70 4XX -0.00210 71 4YY -0.00548 72 4ZZ -0.02546 73 4XY 0.01286 74 4XZ 0.00478 75 4YZ 0.00003 76 8 H 1S 0.53398 77 2S 0.35658 78 3PX 0.00384 79 3PY 0.00620 80 3PZ 0.00274 81 9 H 1S 0.53378 82 2S 0.35168 83 3PX 0.00371 84 3PY 0.00634 85 3PZ 0.00288 86 10 H 1S 0.53935 87 2S 0.36394 88 3PX 0.00329 89 3PY 0.00674 90 3PZ 0.00268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.724284 0.374998 0.650431 -0.030648 -0.019856 0.440582 2 H 0.374998 0.643572 -0.056190 0.006197 -0.009446 -0.041726 3 C 0.650431 -0.056190 4.943984 0.377533 0.374029 -0.044356 4 H -0.030648 0.006197 0.377533 0.601022 -0.045131 -0.012989 5 H -0.019856 -0.009446 0.374029 -0.045131 0.594244 0.004737 6 C 0.440582 -0.041726 -0.044356 -0.012989 0.004737 4.724324 7 C -0.044359 0.006450 -0.019865 0.004729 0.000074 0.650416 8 H -0.012978 0.000029 0.004723 0.002687 -0.000105 -0.030646 9 H 0.004737 -0.000176 0.000074 -0.000105 0.000001 -0.019853 10 H -0.041724 -0.007697 0.006449 0.000029 -0.000176 0.374998 7 8 9 10 1 C -0.044359 -0.012978 0.004737 -0.041724 2 H 0.006450 0.000029 -0.000176 -0.007697 3 C -0.019865 0.004723 0.000074 0.006449 4 H 0.004729 0.002687 -0.000105 0.000029 5 H 0.000074 -0.000105 0.000001 -0.000176 6 C 0.650416 -0.030646 -0.019853 0.374998 7 C 4.943983 0.377531 0.374025 -0.056184 8 H 0.377531 0.601052 -0.045147 0.006196 9 H 0.374025 -0.045147 0.594270 -0.009449 10 H -0.056184 0.006196 -0.009449 0.643570 Mulliken atomic charges: 1 1 C -0.045467 2 H 0.083990 3 C -0.236813 4 H 0.096677 5 H 0.101628 6 C -0.045488 7 C -0.236800 8 H 0.096659 9 H 0.101624 10 H 0.083989 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038523 3 C -0.038508 6 C 0.038502 7 C -0.038517 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 308.4503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0620 Y= 0.0474 Z= 0.0000 Tot= 0.0780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6095 YY= -22.6774 ZZ= -27.8291 XY= -0.1241 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7625 YY= 1.6946 ZZ= -3.4572 XY= -0.1241 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2330 YYY= 0.1861 ZZZ= 0.0000 XYY= -0.0726 XXY= 0.0471 XXZ= 0.0000 XZZ= -0.1527 YZZ= 0.1169 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.8517 YYYY= -208.1078 ZZZZ= -28.7463 XXXY= -42.4088 XXXZ= 0.0000 YYYX= -39.2402 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.3844 XXZZ= -36.3508 YYZZ= -45.7623 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -17.3652 N-N= 1.044954355756D+02 E-N=-5.694759928011D+02 KE= 1.544103685697D+02 Symmetry A' KE= 1.501831383775D+02 Symmetry A" KE= 4.227230192195D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.192184 15.876708 2 O -10.191873 15.884366 3 O -10.182931 15.880768 4 O -10.182926 15.880302 5 O -0.798585 1.528320 6 O -0.724965 1.590091 7 O -0.617800 1.368078 8 O -0.525766 1.292443 9 O -0.486948 0.951162 10 O -0.436129 1.273274 11 O -0.415311 1.137478 12 O -0.358593 1.230401 13 O -0.346920 1.198179 14 O -0.317697 0.984388 15 O -0.228083 1.129227 16 V -0.031154 1.212310 17 V 0.094883 1.451756 18 V 0.100964 0.898001 19 V 0.114827 0.958130 20 V 0.153521 0.981383 21 V 0.192506 1.243721 22 V 0.201408 1.266712 23 V 0.210527 1.003087 24 V 0.304390 1.268943 25 V 0.339199 1.447614 26 V 0.431862 1.427386 27 V 0.461526 1.491446 28 V 0.527154 1.985542 29 V 0.527629 1.622286 30 V 0.584020 2.122963 31 V 0.595065 2.062835 32 V 0.625765 1.519576 33 V 0.641041 2.221213 34 V 0.677488 2.312726 35 V 0.688787 2.330043 36 V 0.692686 2.237797 37 V 0.813865 2.483145 38 V 0.839350 2.610318 39 V 0.856510 2.620711 40 V 0.872677 2.494060 41 V 0.913180 2.570628 42 V 0.951173 2.493475 43 V 0.967902 2.670347 44 V 1.041336 2.016814 45 V 1.073663 2.268384 46 V 1.180223 2.240368 47 V 1.222868 2.318975 48 V 1.312418 2.432422 49 V 1.351706 2.419486 50 V 1.419502 2.496841 51 V 1.467327 2.504201 52 V 1.478598 2.509027 53 V 1.509916 2.514234 54 V 1.749012 3.016131 55 V 1.835472 3.039513 56 V 1.897181 3.114094 57 V 1.914489 3.082090 58 V 1.954222 3.130343 59 V 1.958708 2.973509 60 V 2.022257 3.170904 61 V 2.073112 3.163934 62 V 2.081213 3.098251 63 V 2.116541 3.149392 64 V 2.209876 3.327842 65 V 2.288122 3.256238 66 V 2.379858 3.398976 67 V 2.386169 3.275405 68 V 2.413206 3.674248 69 V 2.440056 3.358143 70 V 2.494219 3.821905 71 V 2.511141 4.144336 72 V 2.514005 3.525767 73 V 2.600234 3.568219 74 V 2.664516 3.813900 75 V 2.695471 3.712702 76 V 2.706155 3.894329 77 V 2.805503 3.895999 78 V 2.901786 4.530310 79 V 2.931526 4.222620 80 V 3.143533 4.799633 81 V 3.232314 4.784927 82 V 3.285350 4.907149 83 V 3.370172 5.260955 84 V 3.493750 5.356021 85 V 3.553244 5.267420 86 V 3.802462 5.493422 87 V 4.118065 10.028348 88 V 4.242656 10.033147 89 V 4.366660 9.723106 90 V 4.651380 9.785802 Total kinetic energy from orbitals= 1.544103685697D+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: Title Card Required Storage needed: 24744 in NPA, 32785 in NBO ( 33553852 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99912 -10.04833 2 C 1 S Val( 2S) 0.97845 -0.18116 3 C 1 S Ryd( 3S) 0.00121 1.06537 4 C 1 S Ryd( 4S) 0.00003 4.11522 5 C 1 px Val( 2p) 1.17706 -0.04801 6 C 1 px Ryd( 3p) 0.00543 1.04796 7 C 1 py Val( 2p) 1.08989 -0.03719 8 C 1 py Ryd( 3p) 0.00473 0.72966 9 C 1 pz Val( 2p) 1.00063 -0.09790 10 C 1 pz Ryd( 3p) 0.00082 0.62373 11 C 1 dxy Ryd( 3d) 0.00064 2.45264 12 C 1 dxz Ryd( 3d) 0.00017 1.87849 13 C 1 dyz Ryd( 3d) 0.00070 1.96665 14 C 1 dx2y2 Ryd( 3d) 0.00074 2.58643 15 C 1 dz2 Ryd( 3d) 0.00039 2.30674 16 H 2 S Val( 1S) 0.76693 0.09234 17 H 2 S Ryd( 2S) 0.00107 0.59640 18 H 2 px Ryd( 2p) 0.00040 2.99741 19 H 2 py Ryd( 2p) 0.00009 2.55669 20 H 2 pz Ryd( 2p) 0.00012 2.22918 21 C 3 S Cor( 1S) 1.99915 -10.04437 22 C 3 S Val( 2S) 1.05726 -0.21169 23 C 3 S Ryd( 3S) 0.00069 1.16036 24 C 3 S Ryd( 4S) 0.00001 3.97099 25 C 3 px Val( 2p) 1.20591 -0.04064 26 C 3 px Ryd( 3p) 0.00311 0.92450 27 C 3 py Val( 2p) 1.13752 -0.03317 28 C 3 py Ryd( 3p) 0.00267 0.58185 29 C 3 pz Val( 2p) 0.99538 -0.10649 30 C 3 pz Ryd( 3p) 0.00129 0.58370 31 C 3 dxy Ryd( 3d) 0.00068 2.64147 32 C 3 dxz Ryd( 3d) 0.00005 1.87836 33 C 3 dyz Ryd( 3d) 0.00055 1.96886 34 C 3 dx2y2 Ryd( 3d) 0.00062 2.51811 35 C 3 dz2 Ryd( 3d) 0.00042 2.28544 36 H 4 S Val( 1S) 0.78721 0.08420 37 H 4 S Ryd( 2S) 0.00079 0.65007 38 H 4 px Ryd( 2p) 0.00037 2.97303 39 H 4 py Ryd( 2p) 0.00009 2.44281 40 H 4 pz Ryd( 2p) 0.00013 2.21206 41 H 5 S Val( 1S) 0.77620 0.08889 42 H 5 S Ryd( 2S) 0.00062 0.60960 43 H 5 px Ryd( 2p) 0.00022 2.69032 44 H 5 py Ryd( 2p) 0.00026 2.72845 45 H 5 pz Ryd( 2p) 0.00014 2.21264 46 C 6 S Cor( 1S) 1.99912 -10.04833 47 C 6 S Val( 2S) 0.97844 -0.18115 48 C 6 S Ryd( 3S) 0.00121 1.06534 49 C 6 S Ryd( 4S) 0.00003 4.11523 50 C 6 px Val( 2p) 1.11919 -0.04266 51 C 6 px Ryd( 3p) 0.00518 0.79070 52 C 6 py Val( 2p) 1.14776 -0.04254 53 C 6 py Ryd( 3p) 0.00498 0.98694 54 C 6 pz Val( 2p) 1.00063 -0.09790 55 C 6 pz Ryd( 3p) 0.00082 0.62374 56 C 6 dxy Ryd( 3d) 0.00079 2.55173 57 C 6 dxz Ryd( 3d) 0.00066 1.96594 58 C 6 dyz Ryd( 3d) 0.00021 1.87920 59 C 6 dx2y2 Ryd( 3d) 0.00059 2.48734 60 C 6 dz2 Ryd( 3d) 0.00039 2.30670 61 C 7 S Cor( 1S) 1.99915 -10.04437 62 C 7 S Val( 2S) 1.05725 -0.21169 63 C 7 S Ryd( 3S) 0.00069 1.16031 64 C 7 S Ryd( 4S) 0.00001 3.97103 65 C 7 px Val( 2p) 1.13093 -0.03181 66 C 7 px Ryd( 3p) 0.00263 0.54928 67 C 7 py Val( 2p) 1.21250 -0.04200 68 C 7 py Ryd( 3p) 0.00315 0.95700 69 C 7 pz Val( 2p) 0.99540 -0.10649 70 C 7 pz Ryd( 3p) 0.00129 0.58371 71 C 7 dxy Ryd( 3d) 0.00077 2.67508 72 C 7 dxz Ryd( 3d) 0.00059 1.97840 73 C 7 dyz Ryd( 3d) 0.00001 1.86881 74 C 7 dx2y2 Ryd( 3d) 0.00054 2.48449 75 C 7 dz2 Ryd( 3d) 0.00042 2.28541 76 H 8 S Val( 1S) 0.78722 0.08415 77 H 8 S Ryd( 2S) 0.00079 0.65007 78 H 8 px Ryd( 2p) 0.00017 2.57412 79 H 8 py Ryd( 2p) 0.00030 2.84166 80 H 8 pz Ryd( 2p) 0.00013 2.21204 81 H 9 S Val( 1S) 0.77621 0.08891 82 H 9 S Ryd( 2S) 0.00062 0.60961 83 H 9 px Ryd( 2p) 0.00016 2.56703 84 H 9 py Ryd( 2p) 0.00031 2.85184 85 H 9 pz Ryd( 2p) 0.00014 2.21266 86 H 10 S Val( 1S) 0.76693 0.09233 87 H 10 S Ryd( 2S) 0.00107 0.59642 88 H 10 px Ryd( 2p) 0.00014 2.64025 89 H 10 py Ryd( 2p) 0.00035 2.91386 90 H 10 pz Ryd( 2p) 0.00012 2.22918 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.26000 1.99912 4.24602 0.01486 6.26000 H 2 0.23138 0.00000 0.76693 0.00169 0.76862 C 3 -0.40533 1.99915 4.39607 0.01011 6.40533 H 4 0.21140 0.00000 0.78721 0.00139 0.78860 H 5 0.22256 0.00000 0.77620 0.00123 0.77744 C 6 -0.26001 1.99912 4.24603 0.01486 6.26001 C 7 -0.40533 1.99915 4.39607 0.01011 6.40533 H 8 0.21139 0.00000 0.78722 0.00139 0.78861 H 9 0.22255 0.00000 0.77621 0.00123 0.77745 H 10 0.23139 0.00000 0.76693 0.00169 0.76861 ======================================================================= * Total * 0.00000 7.99654 21.94492 0.05854 30.00000 Natural Population -------------------------------------------------------- Core 7.99654 ( 99.9567% of 8) Valence 21.94492 ( 99.7496% of 22) Natural Minimal Basis 29.94146 ( 99.8049% of 30) Natural Rydberg Basis 0.05854 ( 0.1951% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.98)2p( 3.27)3p( 0.01) H 2 1S( 0.77) C 3 [core]2S( 1.06)2p( 3.34)3p( 0.01) H 4 1S( 0.79) H 5 1S( 0.78) C 6 [core]2S( 0.98)2p( 3.27)3p( 0.01) C 7 [core]2S( 1.06)2p( 3.34)3p( 0.01) H 8 1S( 0.79) H 9 1S( 0.78) H 10 1S( 0.77) 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 29.73673 0.26327 4 11 0 0 0 0 0.12 2(2) 1.90 29.73673 0.26327 4 11 0 0 0 0 0.12 3(1) 1.80 29.73673 0.26327 4 11 0 0 0 0 0.12 4(2) 1.80 29.73673 0.26327 4 11 0 0 0 0 0.12 5(1) 1.70 29.73673 0.26327 4 11 0 0 0 0 0.12 6(2) 1.70 29.73673 0.26327 4 11 0 0 0 0 0.12 7(1) 1.60 29.73673 0.26327 4 11 0 0 0 0 0.12 8(2) 1.60 29.73673 0.26327 4 11 0 0 0 0 0.12 9(1) 1.50 29.73673 0.26327 4 11 0 0 0 0 0.12 10(2) 1.50 29.73673 0.26327 4 11 0 0 0 0 0.12 11(1) 1.70 29.73673 0.26327 4 11 0 0 0 0 0.12 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99655 ( 99.957% of 8) Valence Lewis 21.74018 ( 98.819% of 22) ================== ============================ Total Lewis 29.73673 ( 99.122% of 30) ----------------------------------------------------- Valence non-Lewis 0.22705 ( 0.757% of 30) Rydberg non-Lewis 0.03622 ( 0.121% of 30) ================== ============================ Total non-Lewis 0.26327 ( 0.878% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97960) BD ( 1) C 1 - H 2 ( 61.67%) 0.7853* C 1 s( 27.91%)p 2.58( 72.05%)d 0.00( 0.05%) 0.0004 -0.5279 -0.0196 0.0002 0.8277 -0.0134 -0.1875 0.0061 0.0000 0.0000 0.0079 0.0000 0.0000 -0.0158 0.0119 ( 38.33%) 0.6191* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0016 -0.0223 0.0033 0.0000 2. (1.99013) BD ( 1) C 1 - C 3 ( 51.04%) 0.7144* C 1 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.03%) -0.0001 0.6202 -0.0204 -0.0006 0.2252 -0.0075 -0.7501 -0.0352 0.0000 0.0000 -0.0089 0.0000 0.0000 -0.0134 -0.0094 ( 48.96%) 0.6997* C 3 s( 39.23%)p 1.55( 60.73%)d 0.00( 0.04%) 0.0001 0.6260 -0.0185 0.0003 -0.1978 -0.0155 0.7530 0.0301 0.0000 0.0000 -0.0077 0.0000 0.0000 -0.0158 -0.0109 3. (1.93701) BD ( 2) C 1 - C 3 ( 50.12%) 0.7080* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0253 0.0000 0.0082 -0.0209 0.0000 0.0000 ( 49.88%) 0.7063* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0294 0.0000 -0.0069 0.0238 0.0000 0.0000 4. (1.98180) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 33.61%)p 1.97( 66.35%)d 0.00( 0.04%) 0.0000 0.5797 -0.0014 0.0009 0.5127 -0.0109 0.6326 0.0196 0.0000 0.0000 0.0163 0.0000 0.0000 -0.0036 -0.0115 ( 50.00%) 0.7071* C 6 s( 33.61%)p 1.97( 66.35%)d 0.00( 0.04%) 0.0000 0.5798 -0.0014 0.0009 -0.4764 -0.0218 -0.6603 0.0054 0.0000 0.0000 0.0159 0.0000 0.0000 -0.0051 -0.0115 5. (1.98653) BD ( 1) C 3 - H 4 ( 60.67%) 0.7789* C 3 s( 30.26%)p 2.30( 69.69%)d 0.00( 0.04%) -0.0002 0.5500 0.0089 0.0003 0.7972 -0.0031 -0.2468 -0.0206 0.0000 0.0000 -0.0090 0.0000 0.0000 0.0153 -0.0116 ( 39.33%) 0.6271* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0019 -0.0211 0.0068 0.0000 6. (1.98591) BD ( 1) C 3 - H 5 ( 61.09%) 0.7816* C 3 s( 30.52%)p 2.28( 69.44%)d 0.00( 0.04%) 0.0003 -0.5524 -0.0067 0.0005 0.5696 -0.0116 0.6080 0.0108 0.0000 0.0000 -0.0174 0.0000 0.0000 -0.0005 0.0114 ( 38.91%) 0.6238* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0154 -0.0164 0.0000 7. (1.99013) BD ( 1) C 6 - C 7 ( 51.04%) 0.7144* C 6 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.03%) -0.0001 0.6202 -0.0204 -0.0006 0.7829 0.0320 -0.0212 0.0164 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0161 -0.0094 ( 48.96%) 0.6997* C 7 s( 39.23%)p 1.55( 60.73%)d 0.00( 0.04%) 0.0001 0.6261 -0.0185 0.0003 -0.7785 -0.0331 -0.0061 0.0070 0.0000 0.0000 0.0013 0.0000 0.0000 0.0176 -0.0109 8. (1.93702) BD ( 2) C 6 - C 7 ( 50.12%) 0.7080* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0253 0.0000 0.0223 -0.0024 0.0000 0.0000 ( 49.88%) 0.7063* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0294 0.0000 -0.0248 0.0005 0.0000 0.0000 9. (1.97960) BD ( 1) C 6 - H 10 ( 61.67%) 0.7853* C 6 s( 27.91%)p 2.58( 72.05%)d 0.00( 0.05%) -0.0004 0.5279 0.0196 -0.0002 -0.3975 0.0094 0.7498 -0.0113 0.0000 0.0000 -0.0148 0.0000 0.0000 -0.0096 -0.0119 ( 38.33%) 0.6191* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0016 0.0090 -0.0207 0.0000 10. (1.98653) BD ( 1) C 7 - H 8 ( 60.67%) 0.7789* C 7 s( 30.26%)p 2.30( 69.69%)d 0.00( 0.04%) -0.0002 0.5500 0.0089 0.0003 0.4469 0.0191 -0.7048 0.0084 0.0000 0.0000 -0.0155 0.0000 0.0000 -0.0086 -0.0116 ( 39.33%) 0.6271* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0019 -0.0121 0.0186 0.0000 11. (1.98590) BD ( 1) C 7 - H 9 ( 61.09%) 0.7816* C 7 s( 30.51%)p 2.28( 69.44%)d 0.00( 0.04%) -0.0003 0.5524 0.0067 -0.0005 0.4378 0.0134 0.7089 -0.0084 0.0000 0.0000 0.0148 0.0000 0.0000 -0.0092 -0.0114 ( 38.91%) 0.6238* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0118 -0.0191 0.0000 12. (1.99912) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99916) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99912) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99916) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (0.00581) RY*( 1) C 1 s( 0.00%)p 1.00( 95.45%)d 0.05( 4.55%) 0.0000 -0.0004 0.0018 0.0029 0.0238 0.9301 0.0091 -0.2978 0.0000 0.0000 -0.0771 0.0000 0.0000 0.1983 -0.0167 17. (0.00313) RY*( 2) C 1 s( 4.53%)p20.51( 92.84%)d 0.58( 2.63%) 0.0000 0.0144 0.2123 -0.0042 0.0059 0.2716 -0.0372 0.9237 0.0000 0.0000 -0.1531 0.0000 0.0000 0.0533 -0.0013 18. (0.00084) RY*( 3) C 1 s( 0.00%)p 1.00( 42.09%)d 1.38( 57.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0285 0.6482 0.0000 0.3041 0.6976 0.0000 0.0000 19. (0.00022) RY*( 4) C 1 s( 82.24%)p 0.03( 2.64%)d 0.18( 15.12%) 0.0000 -0.0001 0.9055 -0.0494 0.0188 -0.0644 -0.0182 -0.1469 0.0000 0.0000 0.3302 0.0000 0.0000 0.1955 -0.0631 20. (0.00012) RY*( 5) C 1 s( 11.70%)p 0.38( 4.42%)d 7.17( 83.88%) 0.0000 -0.0002 0.3373 0.0570 0.0150 -0.0953 0.0170 -0.1860 0.0000 0.0000 -0.8908 0.0000 0.0000 -0.1749 0.1209 21. (0.00005) RY*( 6) C 1 s( 47.94%)p 0.01( 0.51%)d 1.08( 51.55%) 22. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 4.31%)d22.21( 95.69%) 23. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 53.65%)d 0.86( 46.35%) 24. (0.00001) RY*( 9) C 1 s( 10.76%)p 0.40( 4.25%)d 7.90( 84.99%) 25. (0.00000) RY*(10) C 1 s( 42.82%)p 0.00( 0.03%)d 1.33( 57.15%) 26. (0.00108) RY*( 1) H 2 s( 99.47%)p 0.01( 0.53%) -0.0022 0.9973 0.0169 -0.0708 0.0000 27. (0.00012) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 28. (0.00008) RY*( 3) H 2 s( 0.48%)p99.99( 99.52%) 29. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 30. (0.00328) RY*( 1) C 3 s( 0.47%)p99.99( 92.47%)d15.15( 7.06%) 0.0000 -0.0035 0.0664 0.0154 -0.0172 -0.8950 -0.0036 -0.3513 0.0000 0.0000 -0.2258 0.0000 0.0000 0.1401 0.0031 31. (0.00117) RY*( 2) C 3 s( 17.64%)p 4.66( 82.27%)d 0.01( 0.10%) 0.0000 0.0038 0.4199 -0.0088 -0.0144 0.3589 0.0436 -0.8317 0.0000 0.0000 -0.0044 0.0000 0.0000 0.0025 -0.0306 32. (0.00029) RY*( 3) C 3 s( 0.00%)p 1.00( 90.42%)d 0.11( 9.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0217 0.9506 0.0000 0.0973 0.2939 0.0000 0.0000 33. (0.00005) RY*( 4) C 3 s( 28.75%)p 0.14( 3.99%)d 2.34( 67.26%) 34. (0.00000) RY*( 5) C 3 s( 77.77%)p 0.24( 18.29%)d 0.05( 3.94%) 35. (0.00000) RY*( 6) C 3 s( 53.98%)p 0.05( 2.80%)d 0.80( 43.22%) 36. (0.00000) RY*( 7) C 3 s( 0.00%)p 1.00( 0.87%)d99.99( 99.13%) 37. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 8.78%)d10.40( 91.22%) 38. (0.00001) RY*( 9) C 3 s( 20.51%)p 0.00( 0.05%)d 3.87( 79.45%) 39. (0.00001) RY*(10) C 3 s( 0.88%)p 0.30( 0.27%)d99.99( 98.85%) 40. (0.00080) RY*( 1) H 4 s( 99.58%)p 0.00( 0.42%) -0.0023 0.9979 0.0031 0.0650 0.0000 41. (0.00013) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 42. (0.00006) RY*( 3) H 4 s( 0.41%)p99.99( 99.59%) 43. (0.00002) RY*( 4) H 4 s( 0.06%)p99.99( 99.94%) 44. (0.00063) RY*( 1) H 5 s( 98.22%)p 0.02( 1.78%) -0.0018 0.9911 -0.0670 0.1152 0.0000 45. (0.00014) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 46. (0.00005) RY*( 3) H 5 s( 1.74%)p56.47( 98.26%) 47. (0.00002) RY*( 4) H 5 s( 0.09%)p99.99( 99.91%) 48. (0.00581) RY*( 1) C 6 s( 0.00%)p 1.00( 95.45%)d 0.05( 4.55%) 0.0000 -0.0004 0.0018 0.0029 -0.0025 0.5308 -0.0254 -0.8198 0.0000 0.0000 -0.1666 0.0000 0.0000 -0.1322 -0.0167 49. (0.00313) RY*( 2) C 6 s( 4.53%)p20.49( 92.84%)d 0.58( 2.63%) 0.0000 0.0144 0.2123 -0.0042 0.0375 -0.8205 0.0041 -0.5038 0.0000 0.0000 -0.1590 0.0000 0.0000 0.0313 -0.0013 50. (0.00084) RY*( 3) C 6 s( 0.00%)p 1.00( 42.08%)d 1.38( 57.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0285 0.6481 0.0000 -0.5938 -0.4760 0.0000 0.0000 51. (0.00022) RY*( 4) C 6 s( 82.23%)p 0.03( 2.64%)d 0.18( 15.13%) 0.0000 -0.0001 0.9055 -0.0493 0.0224 0.1250 -0.0134 0.1005 0.0000 0.0000 0.1864 0.0000 0.0000 -0.3355 -0.0630 52. (0.00012) RY*( 5) C 6 s( 11.70%)p 0.38( 4.42%)d 7.17( 83.88%) 0.0000 -0.0002 0.3373 0.0571 -0.0125 0.1546 -0.0189 0.1407 0.0000 0.0000 -0.6806 0.0000 0.0000 0.6007 0.1210 53. (0.00005) RY*( 6) C 6 s( 47.95%)p 0.01( 0.51%)d 1.07( 51.54%) 54. (0.00000) RY*( 7) C 6 s( 0.00%)p 1.00( 45.64%)d 1.19( 54.36%) 55. (0.00000) RY*( 8) C 6 s( 0.00%)p 1.00( 12.33%)d 7.11( 87.67%) 56. (0.00001) RY*( 9) C 6 s( 10.68%)p 0.40( 4.25%)d 7.96( 85.07%) 57. (0.00000) RY*(10) C 6 s( 42.88%)p 0.00( 0.03%)d 1.33( 57.09%) 58. (0.00328) RY*( 1) C 7 s( 0.47%)p99.99( 92.47%)d15.18( 7.06%) 0.0000 -0.0035 0.0664 0.0154 -0.0010 0.1049 0.0175 0.9557 0.0000 0.0000 -0.2657 0.0000 0.0000 -0.0069 0.0030 59. (0.00117) RY*( 2) C 7 s( 17.64%)p 4.66( 82.26%)d 0.01( 0.10%) 0.0000 0.0038 0.4199 -0.0088 -0.0459 0.8966 0.0025 -0.1288 0.0000 0.0000 -0.0050 0.0000 0.0000 0.0001 -0.0306 60. (0.00029) RY*( 3) C 7 s( 0.00%)p 1.00( 90.42%)d 0.11( 9.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.9506 0.0000 -0.2582 -0.1708 0.0000 0.0000 61. (0.00005) RY*( 4) C 7 s( 28.75%)p 0.14( 4.00%)d 2.34( 67.25%) 62. (0.00000) RY*( 5) C 7 s( 74.43%)p 0.25( 18.32%)d 0.10( 7.25%) 63. (0.00000) RY*( 6) C 7 s( 74.42%)p 0.03( 2.31%)d 0.31( 23.27%) 64. (0.00000) RY*( 7) C 7 s( 0.00%)p 1.00( 6.93%)d13.44( 93.07%) 65. (0.00000) RY*( 8) C 7 s( 0.00%)p 1.00( 2.72%)d35.80( 97.28%) 66. (0.00001) RY*( 9) C 7 s( 3.33%)p 0.14( 0.45%)d28.89( 96.22%) 67. (0.00001) RY*(10) C 7 s( 0.95%)p 0.35( 0.33%)d99.99( 98.72%) 68. (0.00080) RY*( 1) H 8 s( 99.58%)p 0.00( 0.42%) -0.0023 0.9979 -0.0617 -0.0199 0.0000 69. (0.00013) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 70. (0.00006) RY*( 3) H 8 s( 0.41%)p99.99( 99.59%) 71. (0.00002) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 72. (0.00063) RY*( 1) H 9 s( 98.23%)p 0.02( 1.77%) -0.0018 0.9911 -0.1286 0.0344 0.0000 73. (0.00014) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 74. (0.00005) RY*( 3) H 9 s( 1.74%)p56.61( 98.26%) 75. (0.00002) RY*( 4) H 9 s( 0.09%)p99.99( 99.91%) 76. (0.00108) RY*( 1) H 10 s( 99.47%)p 0.01( 0.53%) -0.0022 0.9973 0.0729 0.0022 0.0000 77. (0.00012) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 78. (0.00008) RY*( 3) H 10 s( 0.48%)p99.99( 99.52%) 79. (0.00001) RY*( 4) H 10 s( 0.10%)p99.99( 99.90%) 80. (0.01375) BD*( 1) C 1 - H 2 ( 38.33%) 0.6191* C 1 s( 27.91%)p 2.58( 72.05%)d 0.00( 0.05%) -0.0004 0.5279 0.0196 -0.0002 -0.8277 0.0134 0.1875 -0.0061 0.0000 0.0000 -0.0079 0.0000 0.0000 0.0158 -0.0119 ( 61.67%) -0.7853* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0016 0.0223 -0.0033 0.0000 81. (0.00993) BD*( 1) C 1 - C 3 ( 48.96%) 0.6997* C 1 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.03%) 0.0001 -0.6202 0.0204 0.0006 -0.2252 0.0075 0.7501 0.0352 0.0000 0.0000 0.0089 0.0000 0.0000 0.0134 0.0094 ( 51.04%) -0.7144* C 3 s( 39.23%)p 1.55( 60.73%)d 0.00( 0.04%) -0.0001 -0.6260 0.0185 -0.0003 0.1978 0.0155 -0.7530 -0.0301 0.0000 0.0000 0.0077 0.0000 0.0000 0.0158 0.0109 82. (0.06146) BD*( 2) C 1 - C 3 ( 49.88%) 0.7063* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9994 0.0253 0.0000 -0.0082 0.0209 0.0000 0.0000 ( 50.12%) -0.7080* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9993 0.0294 0.0000 0.0069 -0.0238 0.0000 0.0000 83. (0.02326) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 33.61%)p 1.97( 66.35%)d 0.00( 0.04%) 0.0000 0.5797 -0.0014 0.0009 0.5127 -0.0109 0.6326 0.0196 0.0000 0.0000 0.0163 0.0000 0.0000 -0.0036 -0.0115 ( 50.00%) -0.7071* C 6 s( 33.61%)p 1.97( 66.35%)d 0.00( 0.04%) 0.0000 0.5798 -0.0014 0.0009 -0.4764 -0.0218 -0.6603 0.0054 0.0000 0.0000 0.0159 0.0000 0.0000 -0.0051 -0.0115 84. (0.01048) BD*( 1) C 3 - H 4 ( 39.33%) 0.6271* C 3 s( 30.26%)p 2.30( 69.69%)d 0.00( 0.04%) 0.0002 -0.5500 -0.0089 -0.0003 -0.7972 0.0031 0.2468 0.0206 0.0000 0.0000 0.0090 0.0000 0.0000 -0.0153 0.0116 ( 60.67%) -0.7789* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0019 0.0211 -0.0068 0.0000 85. (0.00627) BD*( 1) C 3 - H 5 ( 38.91%) 0.6238* C 3 s( 30.52%)p 2.28( 69.44%)d 0.00( 0.04%) -0.0003 0.5524 0.0067 -0.0005 -0.5696 0.0116 -0.6080 -0.0108 0.0000 0.0000 0.0174 0.0000 0.0000 0.0005 -0.0114 ( 61.09%) -0.7816* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0154 0.0164 0.0000 86. (0.00993) BD*( 1) C 6 - C 7 ( 48.96%) 0.6997* C 6 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.03%) 0.0001 -0.6202 0.0204 0.0006 -0.7829 -0.0320 0.0212 -0.0164 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0161 0.0094 ( 51.04%) -0.7144* C 7 s( 39.23%)p 1.55( 60.73%)d 0.00( 0.04%) -0.0001 -0.6261 0.0185 -0.0003 0.7785 0.0331 0.0061 -0.0070 0.0000 0.0000 -0.0013 0.0000 0.0000 -0.0176 0.0109 87. (0.06147) BD*( 2) C 6 - C 7 ( 49.88%) 0.7063* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9994 0.0253 0.0000 -0.0223 0.0024 0.0000 0.0000 ( 50.12%) -0.7080* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9993 0.0294 0.0000 0.0248 -0.0005 0.0000 0.0000 88. (0.01375) BD*( 1) C 6 - H 10 ( 38.33%) 0.6191* C 6 s( 27.91%)p 2.58( 72.05%)d 0.00( 0.05%) 0.0004 -0.5279 -0.0196 0.0002 0.3975 -0.0094 -0.7498 0.0113 0.0000 0.0000 0.0148 0.0000 0.0000 0.0096 0.0119 ( 61.67%) -0.7853* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0016 -0.0090 0.0207 0.0000 89. (0.01048) BD*( 1) C 7 - H 8 ( 39.33%) 0.6271* C 7 s( 30.26%)p 2.30( 69.69%)d 0.00( 0.04%) 0.0002 -0.5500 -0.0089 -0.0003 -0.4469 -0.0191 0.7048 -0.0084 0.0000 0.0000 0.0155 0.0000 0.0000 0.0086 0.0116 ( 60.67%) -0.7789* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0019 0.0121 -0.0186 0.0000 90. (0.00627) BD*( 1) C 7 - H 9 ( 38.91%) 0.6238* C 7 s( 30.51%)p 2.28( 69.44%)d 0.00( 0.04%) 0.0003 -0.5524 -0.0067 0.0005 -0.4378 -0.0134 -0.7089 0.0084 0.0000 0.0000 -0.0148 0.0000 0.0000 0.0092 0.0114 ( 61.09%) -0.7816* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0118 0.0191 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 ======================================================================================== 3. BD ( 2) C 1 - C 3 90.0 285.3 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 3 - H 4 90.0 342.8 90.0 341.4 1.5 -- -- -- 6. BD ( 1) C 3 - H 5 90.0 226.4 90.0 228.0 1.5 -- -- -- 8. BD ( 2) C 6 - C 7 90.0 359.9 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 7 - H 8 90.0 302.3 90.0 303.8 1.5 -- -- -- 11. BD ( 1) C 7 - H 9 90.0 58.7 90.0 57.2 1.5 -- -- -- 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 - H 2 / 30. RY*( 1) C 3 0.99 1.62 0.036 1. BD ( 1) C 1 - H 2 / 48. RY*( 1) C 6 1.07 1.67 0.038 1. BD ( 1) C 1 - H 2 / 81. BD*( 1) C 1 - C 3 1.19 1.17 0.033 1. BD ( 1) C 1 - H 2 / 84. BD*( 1) C 3 - H 4 4.53 0.99 0.060 1. BD ( 1) C 1 - H 2 / 86. BD*( 1) C 6 - C 7 3.56 1.17 0.058 2. BD ( 1) C 1 - C 3 / 48. RY*( 1) C 6 1.33 1.89 0.045 2. BD ( 1) C 1 - C 3 / 49. RY*( 2) C 6 0.86 1.50 0.032 2. BD ( 1) C 1 - C 3 / 80. BD*( 1) C 1 - H 2 1.51 1.21 0.038 2. BD ( 1) C 1 - C 3 / 83. BD*( 1) C 1 - C 6 2.50 1.22 0.050 2. BD ( 1) C 1 - C 3 / 84. BD*( 1) C 3 - H 4 0.91 1.21 0.030 2. BD ( 1) C 1 - C 3 / 85. BD*( 1) C 3 - H 5 0.97 1.22 0.031 2. BD ( 1) C 1 - C 3 / 88. BD*( 1) C 6 - H 10 0.96 1.21 0.030 3. BD ( 2) C 1 - C 3 / 50. RY*( 3) C 6 0.93 1.64 0.035 3. BD ( 2) C 1 - C 3 / 87. BD*( 2) C 6 - C 7 12.80 0.31 0.057 4. BD ( 1) C 1 - C 6 / 30. RY*( 1) C 3 1.23 1.76 0.042 4. BD ( 1) C 1 - C 6 / 31. RY*( 2) C 3 0.56 1.31 0.024 4. BD ( 1) C 1 - C 6 / 58. RY*( 1) C 7 1.23 1.76 0.042 4. BD ( 1) C 1 - C 6 / 59. RY*( 2) C 7 0.56 1.31 0.024 4. BD ( 1) C 1 - C 6 / 81. BD*( 1) C 1 - C 3 2.52 1.31 0.051 4. BD ( 1) C 1 - C 6 / 85. BD*( 1) C 3 - H 5 2.07 1.13 0.043 4. BD ( 1) C 1 - C 6 / 86. BD*( 1) C 6 - C 7 2.52 1.31 0.051 4. BD ( 1) C 1 - C 6 / 90. BD*( 1) C 7 - H 9 2.07 1.13 0.043 5. BD ( 1) C 3 - H 4 / 17. RY*( 2) C 1 2.30 1.28 0.049 5. BD ( 1) C 3 - H 4 / 80. BD*( 1) C 1 - H 2 4.43 1.00 0.059 5. BD ( 1) C 3 - H 4 / 81. BD*( 1) C 1 - C 3 1.09 1.18 0.032 6. BD ( 1) C 3 - H 5 / 16. RY*( 1) C 1 1.98 1.68 0.052 6. BD ( 1) C 3 - H 5 / 81. BD*( 1) C 1 - C 3 1.25 1.18 0.034 6. BD ( 1) C 3 - H 5 / 83. BD*( 1) C 1 - C 6 6.06 1.01 0.070 7. BD ( 1) C 6 - C 7 / 16. RY*( 1) C 1 1.33 1.89 0.045 7. BD ( 1) C 6 - C 7 / 17. RY*( 2) C 1 0.86 1.50 0.032 7. BD ( 1) C 6 - C 7 / 80. BD*( 1) C 1 - H 2 0.96 1.21 0.030 7. BD ( 1) C 6 - C 7 / 83. BD*( 1) C 1 - C 6 2.50 1.22 0.050 7. BD ( 1) C 6 - C 7 / 88. BD*( 1) C 6 - H 10 1.51 1.21 0.038 7. BD ( 1) C 6 - C 7 / 89. BD*( 1) C 7 - H 8 0.91 1.21 0.030 7. BD ( 1) C 6 - C 7 / 90. BD*( 1) C 7 - H 9 0.97 1.22 0.031 8. BD ( 2) C 6 - C 7 / 18. RY*( 3) C 1 0.93 1.64 0.035 8. BD ( 2) C 6 - C 7 / 82. BD*( 2) C 1 - C 3 12.80 0.31 0.057 9. BD ( 1) C 6 - H 10 / 16. RY*( 1) C 1 1.07 1.67 0.038 9. BD ( 1) C 6 - H 10 / 58. RY*( 1) C 7 1.00 1.62 0.036 9. BD ( 1) C 6 - H 10 / 81. BD*( 1) C 1 - C 3 3.55 1.17 0.058 9. BD ( 1) C 6 - H 10 / 86. BD*( 1) C 6 - C 7 1.19 1.17 0.033 9. BD ( 1) C 6 - H 10 / 89. BD*( 1) C 7 - H 8 4.53 0.99 0.060 10. BD ( 1) C 7 - H 8 / 49. RY*( 2) C 6 2.30 1.28 0.049 10. BD ( 1) C 7 - H 8 / 86. BD*( 1) C 6 - C 7 1.09 1.18 0.032 10. BD ( 1) C 7 - H 8 / 88. BD*( 1) C 6 - H 10 4.43 1.00 0.059 11. BD ( 1) C 7 - H 9 / 48. RY*( 1) C 6 1.98 1.68 0.052 11. BD ( 1) C 7 - H 9 / 83. BD*( 1) C 1 - C 6 6.07 1.01 0.070 11. BD ( 1) C 7 - H 9 / 86. BD*( 1) C 6 - C 7 1.25 1.18 0.034 12. CR ( 1) C 1 / 31. RY*( 2) C 3 2.57 10.71 0.148 12. CR ( 1) C 1 / 49. RY*( 2) C 6 1.06 10.82 0.096 12. CR ( 1) C 1 / 81. BD*( 1) C 1 - C 3 0.79 10.72 0.082 12. CR ( 1) C 1 / 84. BD*( 1) C 3 - H 4 0.76 10.53 0.080 12. CR ( 1) C 1 / 85. BD*( 1) C 3 - H 5 0.64 10.54 0.073 12. CR ( 1) C 1 / 86. BD*( 1) C 6 - C 7 0.79 10.72 0.082 13. CR ( 1) C 3 / 16. RY*( 1) C 1 0.64 11.21 0.075 13. CR ( 1) C 3 / 17. RY*( 2) C 1 2.65 10.81 0.151 13. CR ( 1) C 3 / 80. BD*( 1) C 1 - H 2 0.73 10.52 0.078 13. CR ( 1) C 3 / 81. BD*( 1) C 1 - C 3 0.87 10.71 0.086 13. CR ( 1) C 3 / 83. BD*( 1) C 1 - C 6 1.26 10.54 0.104 14. CR ( 1) C 6 / 17. RY*( 2) C 1 1.06 10.82 0.096 14. CR ( 1) C 6 / 59. RY*( 2) C 7 2.57 10.71 0.148 14. CR ( 1) C 6 / 81. BD*( 1) C 1 - C 3 0.79 10.72 0.082 14. CR ( 1) C 6 / 86. BD*( 1) C 6 - C 7 0.79 10.72 0.082 14. CR ( 1) C 6 / 89. BD*( 1) C 7 - H 8 0.76 10.53 0.080 14. CR ( 1) C 6 / 90. BD*( 1) C 7 - H 9 0.64 10.54 0.073 15. CR ( 1) C 7 / 48. RY*( 1) C 6 0.64 11.21 0.075 15. CR ( 1) C 7 / 49. RY*( 2) C 6 2.65 10.81 0.151 15. CR ( 1) C 7 / 83. BD*( 1) C 1 - C 6 1.26 10.54 0.104 15. CR ( 1) C 7 / 86. BD*( 1) C 6 - C 7 0.87 10.71 0.086 15. CR ( 1) C 7 / 88. BD*( 1) C 6 - H 10 0.73 10.52 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H6) 1. BD ( 1) C 1 - H 2 1.97960 -0.50527 84(v),86(v),81(g),48(v) 30(v) 2. BD ( 1) C 1 - C 3 1.99013 -0.72977 83(g),80(g),48(v),85(g) 88(v),84(g),49(v) 3. BD ( 2) C 1 - C 3 1.93701 -0.26166 87(v),50(v) 4. BD ( 1) C 1 - C 6 1.98180 -0.64610 86(g),81(g),85(v),90(v) 30(v),58(v),59(v),31(v) 5. BD ( 1) C 3 - H 4 1.98653 -0.51615 80(v),17(v),81(g) 6. BD ( 1) C 3 - H 5 1.98591 -0.51485 83(v),16(v),81(g) 7. BD ( 1) C 6 - C 7 1.99013 -0.72978 83(g),88(g),16(v),90(g) 80(v),89(g),17(v) 8. BD ( 2) C 6 - C 7 1.93702 -0.26165 82(v),18(v) 9. BD ( 1) C 6 - H 10 1.97960 -0.50526 89(v),81(v),86(g),16(v) 58(v) 10. BD ( 1) C 7 - H 8 1.98653 -0.51613 88(v),49(v),86(g) 11. BD ( 1) C 7 - H 9 1.98590 -0.51484 83(v),48(v),86(g) 12. CR ( 1) C 1 1.99912 -10.04872 31(v),49(v),86(v),81(g) 84(v),85(v) 13. CR ( 1) C 3 1.99916 -10.04471 17(v),83(v),81(g),80(v) 16(v) 14. CR ( 1) C 6 1.99912 -10.04871 59(v),17(v),81(v),86(g) 89(v),90(v) 15. CR ( 1) C 7 1.99916 -10.04471 49(v),83(v),86(g),88(v) 48(v) 16. RY*( 1) C 1 0.00581 1.16371 17. RY*( 2) C 1 0.00313 0.76876 18. RY*( 3) C 1 0.00084 1.38074 19. RY*( 4) C 1 0.00022 1.34883 20. RY*( 5) C 1 0.00012 2.14383 21. RY*( 6) C 1 0.00005 3.38249 22. RY*( 7) C 1 0.00000 1.84888 23. RY*( 8) C 1 0.00000 1.24116 24. RY*( 9) C 1 0.00001 2.51227 25. RY*( 10) C 1 0.00000 2.96412 26. RY*( 1) H 2 0.00108 0.61436 27. RY*( 2) H 2 0.00012 2.22918 28. RY*( 3) H 2 0.00008 2.53115 29. RY*( 4) H 2 0.00001 2.99909 30. RY*( 1) C 3 0.00328 1.11601 31. RY*( 2) C 3 0.00117 0.65912 32. RY*( 3) C 3 0.00029 0.70182 33. RY*( 4) C 3 0.00005 2.58719 34. RY*( 5) C 3 0.00000 1.29445 35. RY*( 6) C 3 0.00000 3.29624 36. RY*( 7) C 3 0.00000 1.86693 37. RY*( 8) C 3 0.00000 1.86473 38. RY*( 9) C 3 0.00001 2.82888 39. RY*( 10) C 3 0.00001 2.27537 40. RY*( 1) H 4 0.00080 0.66184 41. RY*( 2) H 4 0.00013 2.21206 42. RY*( 3) H 4 0.00006 2.37963 43. RY*( 4) H 4 0.00002 3.01858 44. RY*( 1) H 5 0.00063 0.65498 45. RY*( 2) H 5 0.00014 2.21264 46. RY*( 3) H 5 0.00005 2.36702 47. RY*( 4) H 5 0.00002 3.00079 48. RY*( 1) C 6 0.00581 1.16368 49. RY*( 2) C 6 0.00313 0.76882 50. RY*( 3) C 6 0.00084 1.38092 51. RY*( 4) C 6 0.00022 1.34870 52. RY*( 5) C 6 0.00012 2.14367 53. RY*( 6) C 6 0.00005 3.38287 54. RY*( 7) C 6 0.00000 1.33828 55. RY*( 8) C 6 0.00000 1.75159 56. RY*( 9) C 6 0.00001 2.51115 57. RY*( 10) C 6 0.00000 2.96512 58. RY*( 1) C 7 0.00328 1.11591 59. RY*( 2) C 7 0.00117 0.65915 60. RY*( 3) C 7 0.00029 0.70180 61. RY*( 4) C 7 0.00005 2.58654 62. RY*( 5) C 7 0.00000 1.16751 63. RY*( 6) C 7 0.00000 3.72665 64. RY*( 7) C 7 0.00000 1.89800 65. RY*( 8) C 7 0.00000 1.83367 66. RY*( 9) C 7 0.00001 2.52251 67. RY*( 10) C 7 0.00001 2.27889 68. RY*( 1) H 8 0.00080 0.66176 69. RY*( 2) H 8 0.00013 2.21204 70. RY*( 3) H 8 0.00006 2.37974 71. RY*( 4) H 8 0.00002 3.01847 72. RY*( 1) H 9 0.00063 0.65490 73. RY*( 2) H 9 0.00014 2.21266 74. RY*( 3) H 9 0.00005 2.36718 75. RY*( 4) H 9 0.00002 3.00082 76. RY*( 1) H 10 0.00108 0.61441 77. RY*( 2) H 10 0.00012 2.22918 78. RY*( 3) H 10 0.00008 2.53115 79. RY*( 4) H 10 0.00001 2.99908 80. BD*( 1) C 1 - H 2 0.01375 0.48005 81. BD*( 1) C 1 - C 3 0.00993 0.66837 82. BD*( 2) C 1 - C 3 0.06146 0.05281 83. BD*( 1) C 1 - C 6 0.02326 0.49430 84. BD*( 1) C 3 - H 4 0.01048 0.48291 85. BD*( 1) C 3 - H 5 0.00627 0.48768 86. BD*( 1) C 6 - C 7 0.00993 0.66839 87. BD*( 2) C 6 - C 7 0.06147 0.05281 88. BD*( 1) C 6 - H 10 0.01375 0.48004 89. BD*( 1) C 7 - H 8 0.01048 0.48282 90. BD*( 1) C 7 - H 9 0.00627 0.48772 ------------------------------- Total Lewis 29.73673 ( 99.1224%) Valence non-Lewis 0.22705 ( 0.7568%) Rydberg non-Lewis 0.03622 ( 0.1207%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-277|SP|RB3LYP|6-31G(d,p)|C4H6|AM5310|29-Nov-2012|0||# b3 lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||Title Card Required|| 0,1|C,0,-0.89391947,0.24228502,0.|H,0,-1.95696561,0.00572036,0.|C,0,-0 .54023798,1.53402673,0.|H,0,0.49788273,1.85443942,0.|H,0,-1.28806391,2 .32016565,0.|C,0,0.,-0.92610235,0.|C,0,1.33927963,-0.92273413,0.|H,0,1 .92041116,-0.00470771,0.|H,0,1.9023536,-1.85018376,0.|H,0,-0.50635104, -1.89028556,0.||Version=EM64W-G09RevC.01|State=1-A'|HF=-155.9954953|RM SD=7.762e-009|Dipole=-0.0243795,-0.0186413,0.|Quadrupole=1.3103856,1.2 599222,-2.5703077,0.0922922,0.,0.|PG=CS [SG(C4H6)]||@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 16:38:40 2012.