Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4864. 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. 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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 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 05-Mar-2015 ****************************************** %chk=H:\Inorganic Computational\MWT_ETHANE_FLUORINE_NBO.chk Default route: MaxDisk=10GB --------------------------------------------------- # 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=1,40=1/1,7; 99/5=1,9=1/99; ------------------------ Ethane with Fluorine NBO ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.11208 0.54792 0. C 1.19325 -0.22218 -0.00001 H -0.19873 1.18511 0.88912 H -0.19875 1.1851 -0.88912 H 2.04351 0.46785 -0.00003 H 1.26478 -0.85806 0.887 H 1.26476 -0.85807 -0.88702 F -1.18473 -0.34182 0.00002 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112075 0.547922 -0.000001 2 6 0 1.193248 -0.222183 -0.000013 3 1 0 -0.198727 1.185106 0.889117 4 1 0 -0.198748 1.185097 -0.889124 5 1 0 2.043507 0.467853 -0.000032 6 1 0 1.264784 -0.858058 0.887003 7 1 0 1.264757 -0.858072 -0.887021 8 9 0 -1.184734 -0.341818 0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515563 0.000000 3 H 1.097289 2.169933 0.000000 4 H 1.097289 2.169933 1.778241 0.000000 5 H 2.157069 1.095030 2.516476 2.516472 0.000000 6 H 2.158540 1.093733 2.513243 3.077505 1.775185 7 H 2.158539 1.093733 3.077504 2.513243 1.775184 8 F 1.393641 2.380989 2.023415 2.023415 3.328229 6 7 8 6 H 0.000000 7 H 1.774024 0.000000 8 F 2.655822 2.655816 0.000000 Stoichiometry C2H5F Framework group C1[X(C2H5F)] Deg. of freedom 18 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 0.112075 0.547922 0.000001 2 6 0 -1.193248 -0.222183 0.000013 3 1 0 0.198727 1.185106 -0.889117 4 1 0 0.198748 1.185097 0.889124 5 1 0 -2.043507 0.467852 0.000032 6 1 0 -1.264784 -0.858058 -0.887003 7 1 0 -1.264757 -0.858072 0.887021 8 9 0 1.184734 -0.341818 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 36.1140777 9.3422626 8.1867566 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 119 primitive gaussians, 70 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 79.0110511371 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 70 RedAO= T EigKep= 5.07D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=4012950. 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) = -179.063516772 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0080 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.66159 -10.25660 -10.18431 -1.16772 -0.75961 Alpha occ. eigenvalues -- -0.62464 -0.48635 -0.48427 -0.43944 -0.39024 Alpha occ. eigenvalues -- -0.38853 -0.32613 -0.32139 Alpha virt. eigenvalues -- 0.10206 0.12540 0.14747 0.15401 0.17703 Alpha virt. eigenvalues -- 0.18840 0.23533 0.50687 0.53615 0.54012 Alpha virt. eigenvalues -- 0.58423 0.63616 0.64950 0.81607 0.82861 Alpha virt. eigenvalues -- 0.86927 0.88224 0.91375 0.97119 1.14311 Alpha virt. eigenvalues -- 1.22483 1.22845 1.37774 1.40113 1.42283 Alpha virt. eigenvalues -- 1.64030 1.65474 1.78088 1.82562 1.89137 Alpha virt. eigenvalues -- 1.95109 2.00077 2.00348 2.03797 2.04648 Alpha virt. eigenvalues -- 2.06595 2.09814 2.22929 2.26080 2.32262 Alpha virt. eigenvalues -- 2.45021 2.46304 2.66940 2.74177 2.75259 Alpha virt. eigenvalues -- 2.79363 2.88482 2.89319 3.03763 3.17069 Alpha virt. eigenvalues -- 3.26532 3.37265 3.45599 3.50831 4.15048 Alpha virt. eigenvalues -- 4.32725 4.57512 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.66159 -10.25660 -10.18431 -1.16772 -0.75961 1 1 C 1S -0.00001 0.99305 -0.00175 -0.06000 -0.13197 2 2S 0.00002 0.04874 -0.00032 0.11222 0.26721 3 2PX 0.00048 0.00075 0.00010 0.07072 -0.10112 4 2PY -0.00038 -0.00061 0.00010 -0.06170 -0.01266 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00033 -0.01547 0.00454 0.03016 0.19989 7 3PX -0.00043 0.00154 -0.00185 0.00580 -0.03228 8 3PY 0.00013 0.00042 -0.00111 0.00073 0.00807 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00039 -0.00866 -0.00036 0.00629 -0.00205 11 4YY 0.00029 -0.00866 -0.00026 0.00052 -0.00613 12 4ZZ 0.00006 -0.00874 -0.00015 -0.01198 -0.00715 13 4XY -0.00032 -0.00030 -0.00014 -0.01619 0.01102 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 0.00001 0.00149 0.99291 -0.00878 -0.15802 17 2S 0.00015 -0.00024 0.04992 0.01320 0.30466 18 2PX 0.00003 -0.00014 -0.00006 0.01466 0.04927 19 2PY -0.00002 -0.00005 0.00003 0.00322 0.03787 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00027 0.00466 -0.01689 0.01531 0.24881 22 3PX -0.00032 0.00215 -0.00100 0.00947 0.00258 23 3PY 0.00002 0.00120 -0.00053 0.00044 0.00853 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00008 -0.00037 -0.00908 0.00438 -0.00154 26 4YY 0.00000 -0.00024 -0.00900 -0.00040 -0.00595 27 4ZZ 0.00003 -0.00021 -0.00896 -0.00108 -0.00933 28 4XY 0.00001 -0.00009 -0.00012 0.00187 0.00581 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 H 1S 0.00001 -0.00011 -0.00015 0.01793 0.08174 32 2S -0.00006 0.00258 0.00007 0.00394 0.01860 33 3PX -0.00003 -0.00007 -0.00002 0.00060 -0.00176 34 3PY 0.00007 0.00006 -0.00003 -0.00331 -0.00466 35 3PZ -0.00004 -0.00011 0.00004 0.00329 0.00630 36 4 H 1S 0.00001 -0.00011 -0.00015 0.01793 0.08174 37 2S -0.00006 0.00258 0.00007 0.00394 0.01860 38 3PX -0.00003 -0.00007 -0.00002 0.00060 -0.00176 39 3PY 0.00007 0.00006 -0.00003 -0.00331 -0.00466 40 3PZ 0.00004 0.00011 -0.00004 -0.00329 -0.00630 41 5 H 1S 0.00001 -0.00014 -0.00015 0.00174 0.09735 42 2S -0.00015 0.00017 0.00258 0.00074 0.02102 43 3PX 0.00000 0.00006 -0.00014 -0.00005 0.00811 44 3PY 0.00000 -0.00003 0.00018 -0.00025 -0.00540 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00004 -0.00017 -0.00011 0.00238 0.09234 47 2S -0.00001 0.00015 0.00264 0.00148 0.02194 48 3PX 0.00003 0.00002 0.00004 0.00020 0.00132 49 3PY -0.00001 0.00004 -0.00010 0.00034 0.00588 50 3PZ -0.00001 0.00005 -0.00016 0.00046 0.00750 51 7 H 1S 0.00004 -0.00017 -0.00011 0.00238 0.09234 52 2S -0.00001 0.00015 0.00264 0.00148 0.02194 53 3PX 0.00003 0.00002 0.00004 0.00020 0.00132 54 3PY -0.00001 0.00004 -0.00010 0.00034 0.00588 55 3PZ 0.00001 -0.00005 0.00016 -0.00046 -0.00750 56 8 F 1S 0.99302 -0.00015 -0.00003 -0.22223 0.05298 57 2S 0.01972 -0.00050 -0.00021 0.49414 -0.11427 58 2PX -0.00054 -0.00002 0.00006 -0.06813 -0.07967 59 2PY 0.00046 0.00003 0.00000 0.05594 0.04264 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.01485 0.00249 0.00038 0.47250 -0.16359 62 3PX 0.00031 0.00036 -0.00010 -0.03648 -0.04524 63 3PY -0.00027 -0.00046 -0.00002 0.02956 0.02619 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XX -0.00819 -0.00084 -0.00003 0.01812 0.00731 66 4YY -0.00810 -0.00068 -0.00014 0.01423 0.00295 67 4ZZ -0.00793 -0.00017 -0.00026 0.00647 -0.00054 68 4XY 0.00027 0.00059 0.00004 -0.01102 -0.00582 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.62464 -0.48635 -0.48427 -0.43944 -0.39024 1 1 C 1S -0.12988 0.00000 -0.00442 0.02872 0.00890 2 2S 0.27648 0.00000 0.00091 -0.06178 -0.01434 3 2PX 0.09172 0.00001 -0.12253 0.29963 -0.01588 4 2PY 0.10808 -0.00001 0.30747 0.09372 -0.13944 5 2PZ 0.00000 0.35921 0.00001 0.00000 0.00000 6 3S 0.24357 0.00000 0.01653 -0.07397 -0.02912 7 3PX 0.00636 0.00000 -0.02069 0.14034 -0.03473 8 3PY 0.04525 0.00000 0.10736 0.05438 -0.04373 9 3PZ 0.00000 0.16079 0.00000 0.00000 0.00000 10 4XX -0.01329 0.00000 -0.00715 0.01458 0.01512 11 4YY -0.00790 0.00000 -0.01160 -0.00511 -0.00408 12 4ZZ -0.00043 0.00000 0.01407 0.00151 -0.01063 13 4XY -0.00586 0.00000 0.01502 -0.01382 -0.01457 14 4XZ 0.00000 0.00483 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00601 0.00000 0.00000 0.00000 16 2 C 1S 0.11708 0.00000 -0.00054 -0.01497 0.00031 17 2S -0.23177 0.00000 -0.00078 0.02798 -0.00133 18 2PX 0.09708 0.00000 -0.11280 -0.27112 -0.15608 19 2PY 0.07036 0.00000 0.14154 -0.11363 0.37826 20 2PZ 0.00000 0.19953 0.00000 0.00000 0.00002 21 3S -0.23261 0.00000 0.00395 0.06625 -0.00534 22 3PX 0.02199 0.00000 -0.04360 -0.12474 -0.05998 23 3PY 0.01753 0.00000 0.06912 -0.02217 0.15801 24 3PZ 0.00000 0.07451 0.00000 0.00000 0.00001 25 4XX 0.01221 0.00000 -0.00355 -0.00647 0.01647 26 4YY 0.00603 0.00000 0.00665 0.00182 0.00029 27 4ZZ 0.00163 0.00000 -0.00448 0.00613 -0.01735 28 4XY 0.00838 0.00000 -0.00147 -0.01070 -0.01381 29 4XZ 0.00000 0.00664 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.00348 0.00000 0.00000 0.00000 31 3 H 1S 0.13269 -0.15681 0.09799 0.01220 -0.06843 32 2S 0.05493 -0.10786 0.07448 0.01151 -0.06332 33 3PX 0.00057 0.00063 -0.00277 0.00510 -0.00043 34 3PY -0.00492 0.00623 0.00167 0.00044 -0.00113 35 3PZ 0.00891 -0.00178 0.00445 0.00074 -0.00257 36 4 H 1S 0.13269 0.15681 0.09799 0.01220 -0.06843 37 2S 0.05493 0.10786 0.07448 0.01151 -0.06332 38 3PX 0.00057 -0.00063 -0.00277 0.00510 -0.00043 39 3PY -0.00492 -0.00623 0.00167 0.00044 -0.00113 40 3PZ -0.00891 -0.00178 -0.00445 -0.00074 0.00257 41 5 H 1S -0.10392 0.00000 0.09973 0.10180 0.24829 42 2S -0.04842 0.00000 0.07317 0.06349 0.23536 43 3PX -0.00564 0.00000 0.00401 -0.00054 0.00725 44 3PY 0.00671 0.00000 -0.00082 -0.00568 -0.00080 45 3PZ 0.00000 0.00376 0.00000 0.00000 0.00000 46 6 H 1S -0.11045 -0.09035 -0.04034 0.06629 -0.14317 47 2S -0.04853 -0.07092 -0.02497 0.04494 -0.12945 48 3PX 0.00087 -0.00150 -0.00278 -0.00469 -0.00349 49 3PY -0.00455 -0.00395 0.00060 0.00000 0.00288 50 3PZ -0.00766 -0.00104 -0.00191 0.00325 -0.00615 51 7 H 1S -0.11045 0.09035 -0.04034 0.06629 -0.14315 52 2S -0.04853 0.07092 -0.02497 0.04494 -0.12944 53 3PX 0.00087 0.00150 -0.00278 -0.00469 -0.00349 54 3PY -0.00455 0.00395 0.00060 0.00000 0.00288 55 3PZ 0.00766 -0.00104 0.00191 -0.00325 0.00615 56 8 F 1S 0.04939 0.00000 -0.04336 0.01605 0.00186 57 2S -0.10022 0.00000 0.06415 -0.01252 0.00423 58 2PX -0.11211 0.00000 0.42548 0.05521 -0.20690 59 2PY 0.16372 0.00000 -0.14469 0.42987 0.05101 60 2PZ 0.00000 0.29592 0.00000 0.00000 -0.00001 61 3S -0.17942 0.00000 0.21255 -0.10228 -0.00851 62 3PX -0.06800 0.00000 0.26449 0.04702 -0.14135 63 3PY 0.09764 0.00000 -0.08381 0.27851 0.03881 64 3PZ 0.00000 0.18984 0.00000 0.00000 -0.00001 65 4XX 0.00789 0.00000 -0.02873 -0.00172 0.00927 66 4YY 0.01131 0.00000 -0.01063 0.02499 0.00068 67 4ZZ 0.00151 0.00000 -0.00906 0.00797 0.00133 68 4XY -0.01081 0.00000 0.00911 -0.00801 -0.00510 69 4XZ 0.00000 -0.01202 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.01017 0.00000 0.00000 0.00000 11 12 13 14 15 O O O V V Eigenvalues -- -0.38853 -0.32613 -0.32139 0.10206 0.12540 1 1 C 1S 0.00000 -0.00768 0.00000 -0.07661 -0.01802 2 2S 0.00000 0.02420 0.00000 0.11680 0.08002 3 2PX 0.00000 -0.19521 0.00000 -0.02736 0.28580 4 2PY 0.00001 -0.20523 0.00000 0.22393 -0.24361 5 2PZ -0.07607 0.00000 -0.29328 0.00000 -0.00001 6 3S 0.00000 0.01275 0.00000 1.27997 -0.25538 7 3PX 0.00000 0.00017 0.00000 -0.05170 0.78219 8 3PY 0.00000 -0.05736 0.00000 0.64696 -0.38255 9 3PZ -0.07922 0.00000 -0.02432 0.00001 -0.00001 10 4XX 0.00000 0.02494 0.00000 -0.00216 -0.00710 11 4YY 0.00000 -0.01659 0.00000 -0.00542 0.00925 12 4ZZ 0.00000 -0.01063 0.00000 -0.01566 0.01590 13 4XY 0.00000 0.01028 0.00000 0.00212 0.02795 14 4XZ -0.01869 0.00000 0.00771 0.00000 0.00000 15 4YZ -0.00354 0.00000 -0.03173 0.00000 0.00000 16 2 C 1S 0.00000 -0.02994 0.00000 -0.09172 -0.07431 17 2S 0.00000 0.06564 0.00000 0.11622 0.08638 18 2PX 0.00001 0.26998 0.00000 -0.15567 0.04331 19 2PY 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-0.00018 0.00000 0.00000 0.00000 62 3PX -0.00014 -0.00066 -0.00001 0.00000 0.00000 63 3PY 0.00000 0.00032 0.00000 0.00000 0.00000 64 3PZ 0.00000 0.00154 0.00000 0.00000 0.00000 65 4XX 0.00000 -0.00004 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.21438 52 2S 0.11044 0.14989 53 3PX 0.00000 0.00000 0.00015 54 3PY 0.00000 0.00000 0.00000 0.00025 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 56 8 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PX 0.00000 -0.00012 0.00000 0.00000 0.00000 59 2PY 0.00000 0.00005 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00026 0.00000 0.00000 0.00000 61 3S -0.00004 -0.00018 0.00000 0.00000 0.00000 62 3PX -0.00014 -0.00066 -0.00001 0.00000 0.00000 63 3PY 0.00000 0.00032 0.00000 0.00000 0.00000 64 3PZ 0.00000 0.00154 0.00000 0.00000 0.00000 65 4XX 0.00000 -0.00004 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 F 1S 2.08571 57 2S -0.05091 0.54399 58 2PX 0.00000 0.00000 0.73927 59 2PY 0.00000 0.00000 0.00000 0.77890 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.88275 61 3S -0.04074 0.43546 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00000 0.24590 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 0.25946 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.30882 65 4XX -0.00047 0.00479 0.00000 0.00000 0.00000 66 4YY -0.00044 0.00401 0.00000 0.00000 0.00000 67 4ZZ -0.00040 0.00205 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3S 0.67777 62 3PX 0.00000 0.33039 63 3PY 0.00000 0.00000 0.34805 64 3PZ 0.00000 0.00000 0.00000 0.43396 65 4XX -0.00005 0.00000 0.00000 0.00000 0.00291 66 4YY -0.00148 0.00000 0.00000 0.00000 0.00043 67 4ZZ -0.00008 0.00000 0.00000 0.00000 0.00029 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4YY 0.00256 67 4ZZ 0.00033 0.00052 68 4XY 0.00000 0.00000 0.00089 69 4XZ 0.00000 0.00000 0.00000 0.00055 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00039 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.70471 3 2PX 0.59764 4 2PY 0.64168 5 2PZ 0.75629 6 3S 0.51042 7 3PX 0.14814 8 3PY 0.20064 9 3PZ 0.28425 10 4XX 0.00029 11 4YY -0.00822 12 4ZZ -0.00840 13 4XY 0.01880 14 4XZ 0.00692 15 4YZ 0.01710 16 2 C 1S 1.99191 17 2S 0.68768 18 2PX 0.70107 19 2PY 0.70801 20 2PZ 0.71931 21 3S 0.61596 22 3PX 0.26384 23 3PY 0.31460 24 3PZ 0.35236 25 4XX -0.00720 26 4YY -0.01232 27 4ZZ -0.00921 28 4XY 0.00916 29 4XZ 0.00191 30 4YZ 0.01009 31 3 H 1S 0.54384 32 2S 0.35319 33 3PX 0.00177 34 3PY 0.00394 35 3PZ 0.00584 36 4 H 1S 0.54384 37 2S 0.35319 38 3PX 0.00177 39 3PY 0.00394 40 3PZ 0.00584 41 5 H 1S 0.52842 42 2S 0.35443 43 3PX 0.00544 44 3PY 0.00414 45 3PZ 0.00237 46 6 H 1S 0.52869 47 2S 0.33675 48 3PX 0.00231 49 3PY 0.00403 50 3PZ 0.00557 51 7 H 1S 0.52869 52 2S 0.33675 53 3PX 0.00231 54 3PY 0.00403 55 3PZ 0.00557 56 8 F 1S 1.99327 57 2S 0.94072 58 2PX 1.03329 59 2PY 1.07793 60 2PZ 1.19791 61 3S 0.98796 62 3PX 0.63960 63 3PY 0.66209 64 3PZ 0.74143 65 4XX 0.02058 66 4YY 0.01491 67 4ZZ 0.00479 68 4XY 0.00581 69 4XZ 0.00191 70 4YZ 0.00173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.580039 0.358876 0.372332 0.372332 -0.020551 -0.029654 2 C 0.358876 5.005779 -0.047193 -0.047193 0.347499 0.383443 3 H 0.372332 -0.047193 0.672478 -0.055766 0.000973 -0.008182 4 H 0.372332 -0.047193 -0.055766 0.672479 0.000973 0.005997 5 H -0.020551 0.347499 0.000973 0.000973 0.619574 -0.028052 6 H -0.029654 0.383443 -0.008182 0.005997 -0.028052 0.585890 7 H -0.029654 0.383443 0.005997 -0.008182 -0.028052 -0.033122 8 F 0.258498 -0.037461 -0.032053 -0.032053 0.002439 0.001026 7 8 1 C -0.029654 0.258498 2 C 0.383443 -0.037461 3 H 0.005997 -0.032053 4 H -0.008182 -0.032053 5 H -0.028052 0.002439 6 H -0.033122 0.001026 7 H 0.585890 0.001026 8 F 0.001026 9.162492 Mulliken charges: 1 1 C 0.137782 2 C -0.347193 3 H 0.091412 4 H 0.091412 5 H 0.105197 6 H 0.122651 7 H 0.122652 8 F -0.323914 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.320607 2 C 0.003307 8 F -0.323914 Electronic spatial extent (au): = 182.8023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4377 Y= 0.9362 Z= 0.0000 Tot= 1.7156 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.0441 YY= -18.0486 ZZ= -18.0127 XY= 0.6224 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3423 YY= 0.6532 ZZ= 0.6891 XY= 0.6224 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.2284 YYY= -2.1544 ZZZ= -0.0001 XYY= 2.8612 XXY= 0.0122 XXZ= 0.0000 XZZ= 3.0617 YZZ= -0.9242 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.9815 YYYY= -50.6461 ZZZZ= -29.7857 XXXY= -4.9378 XXXZ= 0.0006 YYYX= -3.3495 YYYZ= 0.0000 ZZZX= 0.0007 ZZZY= 0.0000 XXYY= -30.3363 XXZZ= -27.7520 YYZZ= -12.1606 XXYZ= 0.0001 YYXZ= 0.0002 ZZXY= -0.0991 N-N= 7.901105113709D+01 E-N=-5.793336071254D+02 KE= 1.776383068923D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.661593 37.083576 2 O -10.256601 15.888553 3 O -10.184306 15.882117 4 O -1.167716 3.617246 5 O -0.759609 1.560470 6 O -0.624640 1.636808 7 O -0.486347 1.337231 8 O -0.484265 2.112669 9 O -0.439437 2.045793 10 O -0.390241 1.248727 11 O -0.388533 1.619815 12 O -0.326134 2.546368 13 O -0.321386 2.239779 14 V 0.102064 0.941933 15 V 0.125398 1.702104 16 V 0.147466 0.937463 17 V 0.154011 1.362823 18 V 0.177029 1.344520 19 V 0.188401 0.996245 20 V 0.235328 1.523143 21 V 0.506870 1.772492 22 V 0.536155 1.615838 23 V 0.540121 2.390740 24 V 0.584230 1.958719 25 V 0.636157 2.506069 26 V 0.649501 2.043320 27 V 0.816068 2.410285 28 V 0.828607 2.386246 29 V 0.869274 2.432840 30 V 0.882244 2.381980 31 V 0.913748 2.585726 32 V 0.971188 2.189963 33 V 1.143106 3.101625 34 V 1.224834 3.435778 35 V 1.228448 3.348733 36 V 1.377741 2.503138 37 V 1.401135 3.512663 38 V 1.422835 3.236338 39 V 1.640304 2.780506 40 V 1.654737 2.676962 41 V 1.780880 3.009374 42 V 1.825622 2.838311 43 V 1.891365 3.564451 44 V 1.951093 2.997563 45 V 2.000767 3.534478 46 V 2.003480 3.041389 47 V 2.037971 2.844228 48 V 2.046480 3.166641 49 V 2.065951 3.240681 50 V 2.098142 3.184667 51 V 2.229287 3.505762 52 V 2.260801 3.113564 53 V 2.322615 3.448644 54 V 2.450207 3.533794 55 V 2.463040 3.517915 56 V 2.669399 3.639605 57 V 2.741765 4.038792 58 V 2.752586 3.845018 59 V 2.793628 3.854115 60 V 2.884819 4.186837 61 V 2.893191 3.991302 62 V 3.037634 5.328932 63 V 3.170692 4.839158 64 V 3.265320 4.931178 65 V 3.372649 4.970867 66 V 3.455991 5.107048 67 V 3.508308 5.160597 68 V 4.150483 11.252314 69 V 4.327247 10.384870 70 V 4.575123 10.081830 Total kinetic energy from orbitals= 1.776383068923D+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: Ethane with Fluorine NBO Storage needed: 15064 in NPA, 19889 in NBO ( 268435056 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99915 -10.14906 2 C 1 S Val( 2S) 1.04030 -0.26630 3 C 1 S Ryd( 3S) 0.00251 1.11443 4 C 1 S Ryd( 4S) 0.00007 4.27813 5 C 1 px Val( 2p) 0.78030 -0.06951 6 C 1 px Ryd( 3p) 0.00544 0.56347 7 C 1 py Val( 2p) 0.93328 -0.07709 8 C 1 py Ryd( 3p) 0.00227 0.59700 9 C 1 pz Val( 2p) 1.21585 -0.08940 10 C 1 pz Ryd( 3p) 0.00245 0.67992 11 C 1 dxy Ryd( 3d) 0.00158 2.27829 12 C 1 dxz Ryd( 3d) 0.00097 2.04395 13 C 1 dyz Ryd( 3d) 0.00165 2.51103 14 C 1 dx2y2 Ryd( 3d) 0.00164 2.13176 15 C 1 dz2 Ryd( 3d) 0.00082 2.29380 16 C 2 S Cor( 1S) 1.99946 -10.05672 17 C 2 S Val( 2S) 1.12582 -0.27584 18 C 2 S Ryd( 3S) 0.00033 1.20835 19 C 2 S Ryd( 4S) 0.00001 4.33498 20 C 2 px Val( 2p) 1.13232 -0.08820 21 C 2 px Ryd( 3p) 0.00159 0.55973 22 C 2 py Val( 2p) 1.21369 -0.08715 23 C 2 py Ryd( 3p) 0.00127 0.60385 24 C 2 pz Val( 2p) 1.25566 -0.08810 25 C 2 pz Ryd( 3p) 0.00097 0.61526 26 C 2 dxy Ryd( 3d) 0.00085 2.42466 27 C 2 dxz Ryd( 3d) 0.00015 2.02933 28 C 2 dyz Ryd( 3d) 0.00092 2.53237 29 C 2 dx2y2 Ryd( 3d) 0.00026 2.11246 30 C 2 dz2 Ryd( 3d) 0.00061 2.35923 31 H 3 S Val( 1S) 0.80147 0.06101 32 H 3 S Ryd( 2S) 0.00174 0.62532 33 H 3 px Ryd( 2p) 0.00015 2.29595 34 H 3 py Ryd( 2p) 0.00021 2.55624 35 H 3 pz Ryd( 2p) 0.00033 2.76099 36 H 4 S Val( 1S) 0.80147 0.06101 37 H 4 S Ryd( 2S) 0.00174 0.62532 38 H 4 px Ryd( 2p) 0.00015 2.29595 39 H 4 py Ryd( 2p) 0.00021 2.55623 40 H 4 pz Ryd( 2p) 0.00033 2.76099 41 H 5 S Val( 1S) 0.76021 0.07180 42 H 5 S Ryd( 2S) 0.00109 0.64188 43 H 5 px Ryd( 2p) 0.00029 2.71435 44 H 5 py Ryd( 2p) 0.00018 2.56868 45 H 5 pz Ryd( 2p) 0.00009 2.32060 46 H 6 S Val( 1S) 0.75829 0.08420 47 H 6 S Ryd( 2S) 0.00149 0.64603 48 H 6 px Ryd( 2p) 0.00009 2.31067 49 H 6 py Ryd( 2p) 0.00018 2.54796 50 H 6 pz Ryd( 2p) 0.00025 2.77082 51 H 7 S Val( 1S) 0.75829 0.08420 52 H 7 S Ryd( 2S) 0.00149 0.64603 53 H 7 px Ryd( 2p) 0.00009 2.31067 54 H 7 py Ryd( 2p) 0.00018 2.54797 55 H 7 pz Ryd( 2p) 0.00025 2.77081 56 F 8 S Cor( 1S) 1.99996 -24.41547 57 F 8 S Val( 2S) 1.84864 -1.22453 58 F 8 S Ryd( 3S) 0.00082 2.13686 59 F 8 S Ryd( 4S) 0.00002 3.92695 60 F 8 px Val( 2p) 1.75364 -0.36904 61 F 8 px Ryd( 3p) 0.00035 1.33536 62 F 8 py Val( 2p) 1.80940 -0.36595 63 F 8 py Ryd( 3p) 0.00044 1.32680 64 F 8 pz Val( 2p) 1.96987 -0.36473 65 F 8 pz Ryd( 3p) 0.00077 1.35436 66 F 8 dxy Ryd( 3d) 0.00115 2.38601 67 F 8 dxz Ryd( 3d) 0.00062 1.99779 68 F 8 dyz Ryd( 3d) 0.00044 1.95632 69 F 8 dx2y2 Ryd( 3d) 0.00109 2.06791 70 F 8 dz2 Ryd( 3d) 0.00036 2.08377 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.01172 1.99915 3.96973 0.01940 5.98828 C 2 -0.73391 1.99946 4.72749 0.00695 6.73391 H 3 0.19610 0.00000 0.80147 0.00243 0.80390 H 4 0.19610 0.00000 0.80147 0.00243 0.80390 H 5 0.23815 0.00000 0.76021 0.00164 0.76185 H 6 0.23971 0.00000 0.75829 0.00200 0.76029 H 7 0.23971 0.00000 0.75829 0.00200 0.76029 F 8 -0.38758 1.99996 7.38156 0.00607 9.38758 ======================================================================= * Total * 0.00000 5.99857 19.95851 0.04292 26.00000 Natural Population -------------------------------------------------------- Core 5.99857 ( 99.9762% of 6) Valence 19.95851 ( 99.7925% of 20) Natural Minimal Basis 25.95708 ( 99.8349% of 26) Natural Rydberg Basis 0.04292 ( 0.1651% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.04)2p( 2.93)3p( 0.01)3d( 0.01) C 2 [core]2S( 1.13)2p( 3.60) H 3 1S( 0.80) H 4 1S( 0.80) H 5 1S( 0.76) H 6 1S( 0.76) H 7 1S( 0.76) F 8 [core]2S( 1.85)2p( 5.53) 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 25.86436 0.13564 3 7 0 3 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99857 ( 99.976% of 6) Valence Lewis 19.86579 ( 99.329% of 20) ================== ============================ Total Lewis 25.86436 ( 99.478% of 26) ----------------------------------------------------- Valence non-Lewis 0.10804 ( 0.416% of 26) Rydberg non-Lewis 0.02760 ( 0.106% of 26) ================== ============================ Total non-Lewis 0.13564 ( 0.522% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99698) BD ( 1) C 1 - C 2 ( 49.04%) 0.7003* C 1 s( 30.06%)p 2.33( 69.89%)d 0.00( 0.05%) -0.0002 -0.5482 0.0098 -0.0029 0.7085 0.0067 0.4437 0.0027 0.0000 0.0000 -0.0190 0.0000 0.0000 -0.0089 0.0085 ( 50.96%) 0.7138* C 2 s( 27.52%)p 2.63( 72.43%)d 0.00( 0.05%) -0.0002 -0.5244 0.0134 -0.0009 -0.7321 -0.0146 -0.4338 -0.0014 0.0000 0.0000 -0.0163 0.0000 0.0000 -0.0090 0.0108 2. (1.98973) BD ( 1) C 1 - H 3 ( 60.41%) 0.7773* C 1 s( 25.71%)p 2.89( 74.22%)d 0.00( 0.07%) 0.0000 0.5068 0.0138 0.0002 0.0883 0.0117 0.4845 -0.0028 -0.7067 0.0120 0.0045 -0.0017 -0.0201 -0.0079 0.0135 ( 39.59%) 0.6292* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0047 -0.0022 -0.0131 0.0180 3. (1.98973) BD ( 1) C 1 - H 4 ( 60.41%) 0.7773* C 1 s( 25.71%)p 2.89( 74.22%)d 0.00( 0.07%) 0.0000 0.5068 0.0138 0.0002 0.0883 0.0117 0.4845 -0.0028 0.7067 -0.0120 0.0045 0.0017 0.0201 -0.0079 0.0135 ( 39.59%) 0.6292* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0047 -0.0022 -0.0131 -0.0180 4. (1.99672) BD ( 1) C 1 - F 8 ( 27.49%) 0.5243* C 1 s( 18.65%)p 4.35( 81.09%)d 0.01( 0.25%) 0.0000 0.4300 -0.0397 -0.0067 0.6921 0.0365 -0.5747 -0.0201 0.0000 0.0000 -0.0433 0.0000 0.0000 0.0089 -0.0244 ( 72.51%) 0.8515* F 8 s( 26.83%)p 2.72( 73.07%)d 0.00( 0.10%) 0.0000 0.5176 -0.0194 0.0013 -0.6477 0.0002 0.5579 -0.0013 0.0000 0.0000 -0.0270 0.0000 0.0000 0.0049 -0.0153 5. (1.98252) BD ( 1) C 2 - H 5 ( 61.83%) 0.7863* C 2 s( 23.92%)p 3.18( 76.03%)d 0.00( 0.05%) 0.0001 -0.4890 -0.0034 0.0002 0.6761 0.0073 -0.5505 0.0110 0.0000 0.0000 0.0191 0.0000 0.0000 -0.0012 0.0116 ( 38.17%) 0.6179* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0180 0.0121 0.0000 6. (1.98912) BD ( 1) C 2 - H 6 ( 62.11%) 0.7881* C 2 s( 24.29%)p 3.12( 75.66%)d 0.00( 0.05%) 0.0000 -0.4928 -0.0040 0.0003 0.0539 0.0099 0.5039 0.0021 0.7068 -0.0089 -0.0009 -0.0014 -0.0178 0.0052 -0.0114 ( 37.89%) 0.6155* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0017 -0.0017 -0.0128 -0.0167 7. (1.98912) BD ( 1) C 2 - H 7 ( 62.11%) 0.7881* C 2 s( 24.29%)p 3.12( 75.66%)d 0.00( 0.05%) 0.0000 -0.4928 -0.0040 0.0003 0.0539 0.0099 0.5039 0.0021 -0.7068 0.0089 -0.0009 0.0014 0.0178 0.0052 -0.0114 ( 37.89%) 0.6155* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0017 -0.0017 -0.0128 0.0167 8. (1.99915) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99946) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99996) CR ( 1) F 8 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99342) LP ( 1) F 8 s( 73.13%)p 0.37( 26.86%)d 0.00( 0.00%) -0.0001 0.8551 0.0084 -0.0007 0.3727 -0.0032 -0.3602 0.0025 0.0000 0.0000 0.0044 0.0000 0.0000 0.0000 0.0024 12. (1.97084) LP ( 2) F 8 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 0.9998 0.0011 0.0000 -0.0175 0.0135 0.0000 0.0000 13. (1.96761) LP ( 3) F 8 s( 0.07%)p99.99( 99.88%)d 0.76( 0.05%) 0.0000 0.0254 -0.0046 -0.0010 0.6639 0.0010 0.7470 0.0010 0.0000 0.0000 -0.0038 0.0000 0.0000 -0.0222 -0.0003 14. (0.00552) RY*( 1) C 1 s( 8.02%)p10.57( 84.76%)d 0.90( 7.23%) 0.0000 0.0269 0.2779 -0.0472 0.0395 -0.8766 -0.0167 0.2779 0.0000 0.0000 0.0607 0.0000 0.0000 0.2618 -0.0037 15. (0.00314) RY*( 2) C 1 s( 0.00%)p 1.00( 61.65%)d 0.62( 38.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0065 0.7851 0.0000 -0.5489 0.2868 0.0000 0.0000 16. (0.00303) RY*( 3) C 1 s( 23.20%)p 2.01( 46.57%)d 1.30( 30.23%) 0.0000 0.0077 0.4799 -0.0405 0.0033 0.1942 -0.0309 0.6535 0.0000 0.0000 -0.1515 0.0000 0.0000 -0.5282 0.0185 17. (0.00088) RY*( 4) C 1 s( 7.74%)p 3.35( 25.92%)d 8.57( 66.34%) 0.0000 0.0036 0.2746 0.0442 0.0302 -0.1898 -0.0364 -0.4701 0.0000 0.0000 0.5429 0.0000 0.0000 -0.5494 0.2585 18. (0.00072) RY*( 5) C 1 s( 0.00%)p 1.00( 16.28%)d 5.14( 83.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0325 -0.4021 0.0000 -0.1003 0.9095 0.0000 0.0000 19. (0.00009) RY*( 6) C 1 s( 13.02%)p 1.51( 19.69%)d 5.17( 67.29%) 20. (0.00005) RY*( 7) C 1 s( 62.26%)p 0.24( 14.77%)d 0.37( 22.96%) 21. (0.00000) RY*( 8) C 1 s( 82.81%)p 0.10( 8.01%)d 0.11( 9.18%) 22. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 22.16%)d 3.51( 77.84%) 23. (0.00000) RY*(10) C 1 s( 2.82%)p 0.27( 0.77%)d34.22( 96.42%) 24. (0.00187) RY*( 1) C 2 s( 0.22%)p99.99( 98.69%)d 4.88( 1.09%) 0.0000 -0.0008 0.0448 0.0145 -0.0061 0.6934 -0.0122 -0.7113 0.0000 0.0000 0.0252 0.0000 0.0000 0.0931 -0.0392 25. (0.00103) RY*( 2) C 2 s( 0.00%)p 1.00( 76.28%)d 0.31( 23.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0205 0.8732 0.0000 0.3381 0.3505 0.0000 0.0000 26. (0.00037) RY*( 3) C 2 s( 13.12%)p 5.86( 76.91%)d 0.76( 9.97%) 0.0000 -0.0071 0.3577 -0.0570 0.0174 -0.6239 0.0130 -0.6160 0.0000 0.0000 0.1873 0.0000 0.0000 -0.2481 0.0548 27. (0.00020) RY*( 4) C 2 s( 0.67%)p18.94( 12.72%)d99.99( 86.61%) 0.0000 0.0032 0.0618 0.0537 -0.0179 0.2845 0.0095 0.2140 0.0000 0.0000 0.6558 0.0000 0.0000 -0.6500 0.1161 28. (0.00009) RY*( 5) C 2 s( 0.00%)p 1.00( 23.60%)d 3.24( 76.40%) 29. (0.00006) RY*( 6) C 2 s( 81.04%)p 0.08( 6.62%)d 0.15( 12.35%) 30. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 31. (0.00000) RY*( 8) C 2 s( 94.63%)p 0.04( 3.63%)d 0.02( 1.74%) 32. (0.00000) RY*( 9) C 2 s( 10.30%)p 0.14( 1.40%)d 8.57( 88.30%) 33. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 34. (0.00177) RY*( 1) H 3 s( 99.04%)p 0.01( 0.96%) -0.0037 0.9952 0.0505 -0.0408 -0.0731 35. (0.00014) RY*( 2) H 3 s( 0.03%)p99.99( 99.97%) -0.0035 0.0183 -0.9151 -0.3591 -0.1823 36. (0.00010) RY*( 3) H 3 s( 0.82%)p99.99( 99.18%) 37. (0.00001) RY*( 4) H 3 s( 0.15%)p99.99( 99.85%) 38. (0.00177) RY*( 1) H 4 s( 99.04%)p 0.01( 0.96%) -0.0037 0.9952 0.0505 -0.0408 0.0731 39. (0.00014) RY*( 2) H 4 s( 0.03%)p99.99( 99.97%) -0.0035 0.0183 -0.9151 -0.3591 0.1823 40. (0.00010) RY*( 3) H 4 s( 0.82%)p99.99( 99.18%) 41. (0.00001) RY*( 4) H 4 s( 0.15%)p99.99( 99.85%) 42. (0.00110) RY*( 1) H 5 s( 99.26%)p 0.01( 0.74%) -0.0003 0.9963 0.0313 0.0802 0.0000 43. (0.00009) RY*( 2) H 5 s( 0.65%)p99.99( 99.35%) 44. (0.00009) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 45. (0.00001) RY*( 4) H 5 s( 0.14%)p99.99( 99.86%) 46. (0.00150) RY*( 1) H 6 s( 99.00%)p 0.01( 1.00%) -0.0015 0.9950 0.0982 -0.0051 -0.0184 47. (0.00007) RY*( 2) H 6 s( 0.98%)p99.99( 99.02%) 48. (0.00008) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 49. (0.00001) RY*( 4) H 6 s( 0.06%)p99.99( 99.94%) 50. (0.00150) RY*( 1) H 7 s( 99.00%)p 0.01( 1.00%) -0.0015 0.9950 0.0982 -0.0051 0.0184 51. (0.00007) RY*( 2) H 7 s( 0.98%)p99.99( 99.02%) 52. (0.00008) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 53. (0.00001) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 54. (0.00086) RY*( 1) F 8 s( 0.00%)p 1.00( 89.24%)d 0.12( 10.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0056 0.9446 0.0000 0.1588 -0.2871 0.0000 0.0000 55. (0.00081) RY*( 2) F 8 s( 1.17%)p74.12( 86.76%)d10.32( 12.07%) 0.0000 0.0000 0.1050 0.0259 -0.0054 -0.6176 -0.0029 -0.6972 0.0000 0.0000 -0.0843 0.0000 0.0000 -0.3262 0.0851 56. (0.00018) RY*( 3) F 8 s( 74.74%)p 0.32( 24.29%)d 0.01( 0.97%) 0.0000 0.0009 0.8141 0.2910 -0.0120 -0.2643 0.0131 0.4156 0.0000 0.0000 -0.0437 0.0000 0.0000 -0.0844 0.0254 57. (0.00000) RY*( 4) F 8 s( 97.10%)p 0.03( 2.90%)d 0.00( 0.00%) 58. (0.00001) RY*( 5) F 8 s( 25.50%)p 2.92( 74.46%)d 0.00( 0.04%) 59. (0.00001) RY*( 6) F 8 s( 0.25%)p 3.49( 0.86%)d99.99( 98.90%) 60. (0.00000) RY*( 7) F 8 s( 0.00%)p 1.00( 2.78%)d34.93( 97.22%) 61. (0.00001) RY*( 8) F 8 s( 0.00%)p 1.00( 8.03%)d11.45( 91.97%) 62. (0.00000) RY*( 9) F 8 s( 1.13%)p 9.14( 10.29%)d78.63( 88.58%) 63. (0.00000) RY*(10) F 8 s( 0.09%)p 7.15( 0.63%)d99.99( 99.29%) 64. (0.01664) BD*( 1) C 1 - C 2 ( 50.96%) 0.7138* C 1 s( 30.06%)p 2.33( 69.89%)d 0.00( 0.05%) -0.0002 -0.5482 0.0098 -0.0029 0.7085 0.0067 0.4437 0.0027 0.0000 0.0000 -0.0190 0.0000 0.0000 -0.0089 0.0085 ( 49.04%) -0.7003* C 2 s( 27.52%)p 2.63( 72.43%)d 0.00( 0.05%) -0.0002 -0.5244 0.0134 -0.0009 -0.7321 -0.0146 -0.4338 -0.0014 0.0000 0.0000 -0.0163 0.0000 0.0000 -0.0090 0.0108 65. (0.02350) BD*( 1) C 1 - H 3 ( 39.59%) 0.6292* C 1 s( 25.71%)p 2.89( 74.22%)d 0.00( 0.07%) 0.0000 -0.5068 -0.0138 -0.0002 -0.0883 -0.0117 -0.4845 0.0028 0.7067 -0.0120 -0.0045 0.0017 0.0201 0.0079 -0.0135 ( 60.41%) -0.7773* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0047 0.0022 0.0131 -0.0180 66. (0.02350) BD*( 1) C 1 - H 4 ( 39.59%) 0.6292* C 1 s( 25.71%)p 2.89( 74.22%)d 0.00( 0.07%) 0.0000 -0.5068 -0.0138 -0.0002 -0.0883 -0.0117 -0.4845 0.0028 -0.7067 0.0120 -0.0045 -0.0017 -0.0201 0.0079 -0.0135 ( 60.41%) -0.7773* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0047 0.0022 0.0131 0.0180 67. (0.02227) BD*( 1) C 1 - F 8 ( 72.51%) 0.8515* C 1 s( 18.65%)p 4.35( 81.09%)d 0.01( 0.25%) 0.0000 0.4300 -0.0397 -0.0067 0.6921 0.0365 -0.5747 -0.0201 0.0000 0.0000 -0.0433 0.0000 0.0000 0.0089 -0.0244 ( 27.49%) -0.5243* F 8 s( 26.83%)p 2.72( 73.07%)d 0.00( 0.10%) 0.0000 0.5176 -0.0194 0.0013 -0.6477 0.0002 0.5579 -0.0013 0.0000 0.0000 -0.0270 0.0000 0.0000 0.0049 -0.0153 68. (0.00608) BD*( 1) C 2 - H 5 ( 38.17%) 0.6179* C 2 s( 23.92%)p 3.18( 76.03%)d 0.00( 0.05%) -0.0001 0.4890 0.0034 -0.0002 -0.6761 -0.0073 0.5505 -0.0110 0.0000 0.0000 -0.0191 0.0000 0.0000 0.0012 -0.0116 ( 61.83%) -0.7863* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0180 -0.0121 0.0000 69. (0.00802) BD*( 1) C 2 - H 6 ( 37.89%) 0.6155* C 2 s( 24.29%)p 3.12( 75.66%)d 0.00( 0.05%) 0.0000 0.4928 0.0040 -0.0003 -0.0539 -0.0099 -0.5039 -0.0021 -0.7068 0.0089 0.0009 0.0014 0.0178 -0.0052 0.0114 ( 62.11%) -0.7881* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0017 0.0017 0.0128 0.0167 70. (0.00802) BD*( 1) C 2 - H 7 ( 37.89%) 0.6155* C 2 s( 24.29%)p 3.12( 75.66%)d 0.00( 0.05%) 0.0000 0.4928 0.0040 -0.0003 -0.0539 -0.0099 -0.5039 -0.0021 0.7068 -0.0089 0.0009 -0.0014 -0.0178 -0.0052 0.0114 ( 62.11%) -0.7881* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0017 0.0017 0.0128 -0.0167 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 90.0 210.5 90.0 212.0 1.4 -- -- -- 2. BD ( 1) C 1 - H 3 144.1 82.3 144.7 78.3 2.4 -- -- -- 3. BD ( 1) C 1 - H 4 35.9 82.3 35.3 78.3 2.4 -- -- -- 4. BD ( 1) C 1 - F 8 90.0 320.3 -- -- -- 90.0 139.3 1.0 11. LP ( 1) F 8 -- -- 90.0 315.9 -- -- -- -- 12. LP ( 2) F 8 -- -- 0.0 0.0 -- -- -- -- 13. LP ( 3) F 8 -- -- 90.0 48.4 -- -- -- -- 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 / 55. RY*( 2) F 8 0.51 2.00 0.028 2. BD ( 1) C 1 - H 3 / 67. BD*( 1) C 1 - F 8 1.08 0.75 0.026 2. BD ( 1) C 1 - H 3 / 70. BD*( 1) C 2 - H 7 2.89 0.97 0.047 3. BD ( 1) C 1 - H 4 / 67. BD*( 1) C 1 - F 8 1.08 0.75 0.026 3. BD ( 1) C 1 - H 4 / 69. BD*( 1) C 2 - H 6 2.89 0.97 0.047 4. BD ( 1) C 1 - F 8 / 14. RY*( 1) C 1 0.51 1.61 0.026 4. BD ( 1) C 1 - F 8 / 68. BD*( 1) C 2 - H 5 1.28 1.35 0.037 5. BD ( 1) C 2 - H 5 / 67. BD*( 1) C 1 - F 8 4.73 0.74 0.053 6. BD ( 1) C 2 - H 6 / 66. BD*( 1) C 1 - H 4 2.57 0.95 0.044 6. BD ( 1) C 2 - H 6 / 67. BD*( 1) C 1 - F 8 0.64 0.73 0.019 7. BD ( 1) C 2 - H 7 / 65. BD*( 1) C 1 - H 3 2.57 0.95 0.044 7. BD ( 1) C 2 - H 7 / 67. BD*( 1) C 1 - F 8 0.64 0.73 0.019 8. CR ( 1) C 1 / 26. RY*( 3) C 2 1.21 10.96 0.103 8. CR ( 1) C 1 / 67. BD*( 1) C 1 - F 8 2.92 10.38 0.156 9. CR ( 1) C 2 / 16. RY*( 3) C 1 0.76 11.24 0.082 10. CR ( 1) F 8 / 14. RY*( 1) C 1 1.54 25.12 0.176 11. LP ( 1) F 8 / 14. RY*( 1) C 1 4.25 1.72 0.076 11. LP ( 1) F 8 / 16. RY*( 3) C 1 1.12 2.20 0.044 12. LP ( 2) F 8 / 15. RY*( 2) C 1 1.77 1.56 0.047 12. LP ( 2) F 8 / 65. BD*( 1) C 1 - H 3 5.08 0.81 0.057 12. LP ( 2) F 8 / 66. BD*( 1) C 1 - H 4 5.08 0.81 0.057 13. LP ( 3) F 8 / 14. RY*( 1) C 1 0.97 1.07 0.029 13. LP ( 3) F 8 / 16. RY*( 3) C 1 0.84 1.55 0.032 13. LP ( 3) F 8 / 24. RY*( 1) C 2 0.56 1.01 0.021 13. LP ( 3) F 8 / 64. BD*( 1) C 1 - C 2 6.41 0.76 0.062 13. LP ( 3) F 8 / 65. BD*( 1) C 1 - H 3 1.60 0.81 0.032 13. LP ( 3) F 8 / 66. BD*( 1) C 1 - H 4 1.60 0.81 0.032 13. LP ( 3) F 8 / 68. BD*( 1) C 2 - H 5 0.96 0.81 0.025 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H5F) 1. BD ( 1) C 1 - C 2 1.99698 -0.62002 55(v) 2. BD ( 1) C 1 - H 3 1.98973 -0.51837 70(v),67(g) 3. BD ( 1) C 1 - H 4 1.98973 -0.51837 69(v),67(g) 4. BD ( 1) C 1 - F 8 1.99672 -0.90132 68(v),14(g) 5. BD ( 1) C 2 - H 5 1.98252 -0.50352 67(v) 6. BD ( 1) C 2 - H 6 1.98912 -0.49992 66(v),67(v) 7. BD ( 1) C 2 - H 7 1.98912 -0.49992 65(v),67(v) 8. CR ( 1) C 1 1.99915 -10.14897 67(g),26(v) 9. CR ( 1) C 2 1.99946 -10.05657 16(v) 10. CR ( 1) F 8 1.99996 -24.41586 14(v) 11. LP ( 1) F 8 1.99342 -1.01292 14(v),16(v) 12. LP ( 2) F 8 1.97084 -0.36521 65(v),66(v),15(v) 13. LP ( 3) F 8 1.96761 -0.36522 64(v),65(v),66(v),14(v) 68(r),16(v),24(r) 14. RY*( 1) C 1 0.00552 0.70499 15. RY*( 2) C 1 0.00314 1.19463 16. RY*( 3) C 1 0.00303 1.18724 17. RY*( 4) C 1 0.00088 1.74675 18. RY*( 5) C 1 0.00072 2.24539 19. RY*( 6) C 1 0.00009 2.16744 20. RY*( 7) C 1 0.00005 1.43879 21. RY*( 8) C 1 0.00000 3.76986 22. RY*( 9) C 1 0.00000 1.78875 23. RY*( 10) C 1 0.00000 2.21630 24. RY*( 1) C 2 0.00187 0.64899 25. RY*( 2) C 2 0.00103 1.02812 26. RY*( 3) C 2 0.00037 0.80875 27. RY*( 4) C 2 0.00020 2.08336 28. RY*( 5) C 2 0.00009 1.95068 29. RY*( 6) C 2 0.00006 1.77606 30. RY*( 7) C 2 0.00000 2.19344 31. RY*( 8) C 2 0.00000 3.83070 32. RY*( 9) C 2 0.00000 2.14701 33. RY*( 10) C 2 0.00000 2.29340 34. RY*( 1) H 3 0.00177 0.63156 35. RY*( 2) H 3 0.00014 2.31810 36. RY*( 3) H 3 0.00010 2.30444 37. RY*( 4) H 3 0.00001 2.97732 38. RY*( 1) H 4 0.00177 0.63156 39. RY*( 2) H 4 0.00014 2.31810 40. RY*( 3) H 4 0.00010 2.30444 41. RY*( 4) H 4 0.00001 2.97732 42. RY*( 1) H 5 0.00110 0.64829 43. RY*( 2) H 5 0.00009 2.27056 44. RY*( 3) H 5 0.00009 2.32060 45. RY*( 4) H 5 0.00001 3.00126 46. RY*( 1) H 6 0.00150 0.65906 47. RY*( 2) H 6 0.00007 2.29150 48. RY*( 3) H 6 0.00008 2.31267 49. RY*( 4) H 6 0.00001 3.00699 50. RY*( 1) H 7 0.00150 0.65906 51. RY*( 2) H 7 0.00007 2.29150 52. RY*( 3) H 7 0.00008 2.31267 53. RY*( 4) H 7 0.00001 3.00699 54. RY*( 1) F 8 0.00086 1.37469 55. RY*( 2) F 8 0.00081 1.38093 56. RY*( 3) F 8 0.00018 2.06669 57. RY*( 4) F 8 0.00000 3.71845 58. RY*( 5) F 8 0.00001 1.59996 59. RY*( 6) F 8 0.00001 2.33763 60. RY*( 7) F 8 0.00000 2.00529 61. RY*( 8) F 8 0.00001 1.92896 62. RY*( 9) F 8 0.00000 2.06505 63. RY*( 10) F 8 0.00000 2.09358 64. BD*( 1) C 1 - C 2 0.01664 0.39227 65. BD*( 1) C 1 - H 3 0.02350 0.44825 66. BD*( 1) C 1 - H 4 0.02350 0.44825 67. BD*( 1) C 1 - F 8 0.02227 0.23475 68. BD*( 1) C 2 - H 5 0.00608 0.44674 69. BD*( 1) C 2 - H 6 0.00802 0.45638 70. BD*( 1) C 2 - H 7 0.00802 0.45638 ------------------------------- Total Lewis 25.86436 ( 99.4783%) Valence non-Lewis 0.10804 ( 0.4155%) Rydberg non-Lewis 0.02760 ( 0.1061%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-279|SP|RB3LYP|6-31G(d,p)|C2H5F1|MWT12|05-Ma r-2015|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||Ethane with Fluorine NBO||0,1|C,0,-0.112075,0.547922,-0.000001|C,0,1.193248,- 0.222183,-0.000013|H,0,-0.198727,1.185106,0.889117|H,0,-0.198748,1.185 097,-0.889124|H,0,2.043507,0.467853,-0.000032|H,0,1.264784,-0.858058,0 .887003|H,0,1.264757,-0.858072,-0.887021|F,0,-1.184734,-0.341818,0.000 016||Version=EM64W-G09RevD.01|State=1-A|HF=-179.0635168|RMSD=3.460e-00 9|Dipole=0.5656288,0.3683349,-0.0000086|Quadrupole=-0.99797,0.4856342, 0.5123358,-0.4627449,0.0000199,0.0000056|PG=C01 [X(C2H5F1)]||@ HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 05 14:46:38 2015.