Entering Link 1 = C:\G09W\l1.exe PID= 5800. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 02-Feb-2012 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\ja2209\COMPLABS\Module 2\MINIPROJECT\6-31+G(d)\631_MO_ F_ja2209.chk -------------------------------------------------- # b3lyp/6-31+g(d) 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=11,11=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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.35968 0.50408 0. N -0.35968 -0.72792 0. N -0.35968 1.73608 0. F 0.83926 -1.17619 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.359682 0.504080 0.000000 2 7 0 -0.359682 -0.727920 0.000000 3 7 0 -0.359682 1.736080 0.000000 4 9 0 0.839258 -1.176186 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.232000 0.000000 3 N 1.232000 2.464000 0.000000 4 F 2.064159 1.280000 3.149405 0.000000 Stoichiometry FN3 Framework group CS[SG(FN3)] Deg. of freedom 5 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 7 0 -0.359682 0.504080 0.000000 2 7 0 -0.359682 -0.727920 0.000000 3 7 0 -0.359682 1.736080 0.000000 4 9 0 0.839258 -1.176186 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 56.4549962 5.6595864 5.1439117 Standard basis: 6-31+G(d) (6D, 7F) There are 56 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 128 primitive gaussians, 76 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.3990107273 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 56 20 NBsUse= 76 1.00D-06 NBFU= 56 20 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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') 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=5245048. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -263.921241697 A.U. after 16 cycles Convg = 0.7318D-08 -V/T = 2.0086 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.79393 -14.54747 -14.50356 -14.47769 -1.35716 Alpha occ. eigenvalues -- -1.13326 -0.97915 -0.68742 -0.57753 -0.57731 Alpha occ. eigenvalues -- -0.50906 -0.47830 -0.45824 -0.36955 -0.29074 Alpha virt. eigenvalues -- -0.13016 -0.04830 0.01666 0.05851 0.07625 Alpha virt. eigenvalues -- 0.08358 0.10339 0.12182 0.13845 0.15522 Alpha virt. eigenvalues -- 0.18165 0.19076 0.20643 0.21132 0.23003 Alpha virt. eigenvalues -- 0.25114 0.30165 0.34181 0.36699 0.39816 Alpha virt. eigenvalues -- 0.58176 0.78291 0.79760 0.80085 0.83010 Alpha virt. eigenvalues -- 0.85043 0.87245 0.90066 0.91900 1.00991 Alpha virt. eigenvalues -- 1.17023 1.26944 1.28805 1.33790 1.35640 Alpha virt. eigenvalues -- 1.44024 1.46956 1.47473 1.52221 1.57701 Alpha virt. eigenvalues -- 1.60933 1.76561 1.76660 1.85016 1.86946 Alpha virt. eigenvalues -- 1.94656 2.02237 2.04212 2.26206 2.32270 Alpha virt. eigenvalues -- 2.41658 2.49017 2.69159 2.79806 2.87129 Alpha virt. eigenvalues -- 3.12771 3.17495 3.64989 3.88305 4.25009 Alpha virt. eigenvalues -- 5.60745 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.79393 -14.54747 -14.50356 -14.47769 -1.35716 1 1 N 1S -0.00001 0.99262 -0.00614 -0.00417 -0.04185 2 2S 0.00003 0.03457 0.00018 0.00027 0.09054 3 2PX -0.00006 -0.00010 -0.00003 0.00000 0.01466 4 2PY 0.00006 -0.00032 -0.00004 0.00002 -0.05564 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00027 0.00534 -0.00121 -0.00135 0.05946 7 3PX -0.00012 0.00004 0.00021 0.00002 0.00854 8 3PY 0.00057 0.00054 0.00098 -0.00163 0.00468 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00176 -0.00521 0.00580 0.00493 -0.03548 11 4PX -0.00012 -0.00008 -0.00039 -0.00005 -0.00579 12 4PY -0.00160 -0.00195 -0.01453 0.01593 0.17700 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX -0.00008 -0.00848 0.00014 0.00017 -0.00483 15 5YY -0.00023 -0.00798 -0.00150 -0.00180 0.01374 16 5ZZ -0.00005 -0.00850 0.00015 0.00016 -0.00484 17 5XY 0.00011 0.00000 0.00009 -0.00001 -0.00377 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 N 1S -0.00007 0.00606 0.99280 0.00012 -0.09790 21 2S 0.00004 0.00039 0.03449 0.00028 0.19899 22 2PX 0.00062 0.00002 0.00224 0.00003 0.12866 23 2PY -0.00014 0.00015 0.00179 0.00048 0.00353 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00204 -0.00002 0.00550 -0.00099 0.11959 26 3PX 0.00085 0.00023 -0.00049 -0.00006 0.01084 27 3PY 0.00011 -0.00028 -0.00014 0.00007 0.00634 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S -0.00081 0.00008 -0.02335 0.01894 0.26855 30 4PX 0.00098 0.00012 0.00038 0.00003 0.01693 31 4PY -0.00112 0.00006 -0.00519 0.00382 0.04578 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00039 0.00005 -0.00772 0.00004 0.01822 34 5YY -0.00001 -0.00031 -0.00728 0.00069 -0.00799 35 5ZZ -0.00029 -0.00003 -0.00825 0.00003 -0.01552 36 5XY -0.00020 0.00000 -0.00020 -0.00001 -0.00843 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 N 1S 0.00000 0.00412 -0.00004 0.99287 -0.00702 40 2S 0.00001 0.00039 0.00020 0.03401 0.01445 41 2PX -0.00002 0.00000 -0.00001 -0.00001 0.00108 42 2PY -0.00004 -0.00020 -0.00043 -0.00244 -0.01003 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 3S -0.00029 -0.00121 -0.00042 0.00548 -0.00784 45 3PX 0.00004 0.00000 -0.00009 0.00000 -0.00125 46 3PY 0.00008 0.00044 -0.00019 -0.00020 0.00744 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 4S 0.00120 0.00488 0.01687 -0.02440 -0.21465 49 4PX 0.00000 0.00002 0.00014 0.00002 0.00104 50 4PY -0.00016 -0.00119 -0.00338 0.00528 0.04281 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XX 0.00000 0.00005 0.00001 -0.00817 -0.00016 53 5YY 0.00007 -0.00008 0.00057 -0.00705 0.00000 54 5ZZ -0.00002 0.00004 0.00001 -0.00813 -0.00048 55 5XY 0.00000 -0.00001 0.00006 0.00000 -0.00033 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 F 1S 0.99262 -0.00002 0.00004 0.00001 -0.19732 59 2S 0.01785 -0.00011 0.00062 0.00007 0.44816 60 2PX -0.00094 0.00003 -0.00024 -0.00002 -0.11348 61 2PY 0.00043 -0.00002 0.00010 0.00000 0.05286 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.02128 0.00026 -0.00145 -0.00011 0.38687 64 3PX 0.00131 0.00007 0.00090 0.00005 -0.06052 65 3PY -0.00059 -0.00009 -0.00036 -0.00002 0.03065 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 4S -0.00571 -0.00061 0.00019 0.00010 -0.04240 68 4PX 0.00057 0.00023 -0.00007 -0.00008 0.02179 69 4PY -0.00012 -0.00003 0.00018 0.00005 -0.00766 70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 5XX -0.01005 -0.00011 -0.00038 -0.00001 0.03005 72 5YY -0.00954 -0.00010 0.00027 0.00004 0.01193 73 5ZZ -0.00946 -0.00010 0.00043 0.00007 0.00550 74 5XY 0.00027 0.00004 0.00037 0.00001 -0.01305 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.13326 -0.97915 -0.68742 -0.57753 -0.57731 1 1 N 1S -0.18113 -0.00432 -0.05650 -0.01050 0.00000 2 2S 0.39444 0.01093 0.12890 0.02202 0.00000 3 2PX -0.00464 -0.00078 -0.05693 0.31745 0.00000 4 2PY 0.01952 -0.39229 -0.13818 -0.00829 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.31615 6 3S 0.28562 0.00854 0.19404 0.06963 0.00000 7 3PX -0.00190 -0.00385 -0.01942 0.16963 0.00000 8 3PY -0.01546 0.03633 -0.04656 -0.04086 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.15621 10 4S -0.22717 -0.06337 -0.24655 -0.12984 0.00000 11 4PX 0.00041 0.00575 -0.00291 0.01368 0.00000 12 4PY -0.01176 0.49796 0.06130 0.05417 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00498 14 5XX -0.01637 -0.00183 -0.00115 0.00222 0.00000 15 5YY 0.01767 0.00181 -0.01420 -0.00626 0.00000 16 5ZZ -0.01878 -0.00053 -0.00388 -0.00262 0.00000 17 5XY 0.00099 0.00100 0.00555 -0.00691 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00229 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.01200 20 2 N 1S -0.06645 -0.11694 0.07637 0.06429 0.00000 21 2S 0.14230 0.25435 -0.17064 -0.13994 0.00000 22 2PX -0.03292 -0.00992 -0.19735 0.25393 0.00000 23 2PY 0.15766 0.18417 0.25829 0.13753 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.33534 25 3S 0.09156 0.31454 -0.24118 -0.25446 0.00000 26 3PX 0.00759 0.00927 -0.06399 0.09139 0.00000 27 3PY 0.01956 0.08758 0.06209 0.03700 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.14874 29 4S 0.09906 0.63459 0.18576 0.13119 0.00000 30 4PX -0.00026 -0.00761 0.00291 -0.00658 0.00000 31 4PY 0.02412 0.12043 0.05491 0.05308 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00190 33 5XX -0.01641 -0.01817 -0.02638 0.02287 0.00000 34 5YY 0.02009 0.01161 0.02906 -0.00474 0.00000 35 5ZZ -0.00779 -0.01479 0.00763 -0.00282 0.00000 36 5XY 0.00712 0.00631 0.01350 0.03656 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.02525 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.01911 39 3 N 1S -0.10199 0.12817 0.04498 0.01225 0.00000 40 2S 0.21838 -0.27897 -0.09979 -0.02682 0.00000 41 2PX -0.00047 -0.00095 -0.01580 0.13614 0.00000 42 2PY -0.14864 0.15335 -0.00264 -0.01538 0.00000 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.13299 44 3S 0.15446 -0.32076 -0.13335 -0.02518 0.00000 45 3PX 0.00041 0.00077 -0.00677 0.04957 0.00000 46 3PY -0.03613 0.08135 0.00656 -0.01039 0.00000 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.04910 48 4S 0.10519 -0.57077 0.04568 -0.01746 0.00000 49 4PX -0.00006 -0.00192 0.00108 -0.00003 0.00000 50 4PY -0.02481 0.10051 -0.02436 -0.00115 0.00000 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00269 52 5XX -0.01034 0.01307 0.00227 0.00016 0.00000 53 5YY 0.01926 -0.01029 0.00796 0.00328 0.00000 54 5ZZ -0.01245 0.01548 0.00320 0.00038 0.00000 55 5XY 0.00029 -0.00008 0.00331 -0.01734 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00005 57 5YZ 0.00000 0.00000 0.00000 0.00000 -0.01759 58 4 F 1S 0.07420 0.07144 -0.08009 0.00987 0.00000 59 2S -0.17191 -0.16816 0.18226 -0.02864 0.00000 60 2PX 0.00288 -0.05242 0.45908 0.04362 0.00000 61 2PY 0.01641 0.04471 -0.08689 0.40305 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.41695 63 3S -0.16904 -0.18536 0.25716 -0.01332 0.00000 64 3PX 0.00471 -0.02302 0.23636 0.02359 0.00000 65 3PY 0.00356 0.01959 -0.03730 0.24936 0.00000 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.25077 67 4S -0.02567 -0.01728 0.07550 -0.00591 0.00000 68 4PX 0.01250 0.00824 0.00316 0.00557 0.00000 69 4PY -0.00166 -0.00270 0.00257 0.02136 0.00000 70 4PZ 0.00000 0.00000 0.00000 0.00000 0.03207 71 5XX -0.00506 0.00080 -0.01959 -0.01338 0.00000 72 5YY -0.00290 -0.00210 0.01184 0.01220 0.00000 73 5ZZ -0.00432 -0.00781 0.01130 -0.00652 0.00000 74 5XY -0.00209 -0.00716 0.00710 -0.01739 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 -0.02297 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.01187 11 12 13 14 15 O O O O O Eigenvalues -- -0.50906 -0.47830 -0.45824 -0.36955 -0.29074 1 1 N 1S 0.07578 0.00000 0.00899 0.03845 0.00000 2 2S -0.18331 0.00000 -0.02268 -0.10132 0.00000 3 2PX -0.03254 0.00000 -0.39625 0.10923 0.00000 4 2PY -0.20997 0.00000 0.09595 0.16875 0.00000 5 2PZ 0.00000 -0.40435 0.00000 0.00000 -0.05902 6 3S -0.32455 0.00000 -0.02307 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0.00704 50 4PY -0.00921 51 4PZ 0.03464 52 5XX -0.01346 53 5YY 0.00300 54 5ZZ -0.02036 55 5XY 0.01586 56 5XZ 0.00000 57 5YZ 0.01335 58 4 F 1S 1.99248 59 2S 0.97862 60 2PX 0.90855 61 2PY 1.18010 62 2PZ 1.21560 63 3S 0.91627 64 3PX 0.45632 65 3PY 0.64892 66 3PZ 0.66312 67 4S -0.03600 68 4PX -0.02593 69 4PY 0.03787 70 4PZ 0.04853 71 5XX 0.04087 72 5YY 0.01903 73 5ZZ 0.01405 74 5XY 0.00771 75 5XZ 0.00719 76 5YZ 0.00148 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.191689 -0.148901 0.105699 -0.066514 2 N -0.148901 8.861664 -1.277806 -0.054320 3 N 0.105699 -1.277806 8.633089 0.001628 4 F -0.066514 -0.054320 0.001628 9.193983 Mulliken atomic charges: 1 1 N 0.918026 2 N -0.380637 3 N -0.462611 4 F -0.074778 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.918026 2 N -0.380637 3 N -0.462611 4 F -0.074778 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 221.5849 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1425 Y= 0.0684 Z= 0.0000 Tot= 0.1581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.2422 YY= -24.5890 ZZ= -21.2111 XY= -0.0846 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1053 YY= -2.2416 ZZ= 1.1364 XY= -0.0846 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.2033 YYY= -13.1958 ZZZ= 0.0000 XYY= 3.4763 XXY= -0.9814 XXZ= 0.0000 XZZ= 2.1552 YZZ= -3.3703 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49.6223 YYYY= -199.4624 ZZZZ= -18.0480 XXXY= 21.1349 XXXZ= 0.0000 YYYX= 25.1192 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.1212 XXZZ= -11.7496 YYZZ= -36.1747 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.7746 N-N= 1.053990107273D+02 E-N=-8.308461988716D+02 KE= 2.616589078084D+02 Symmetry A' KE= 2.480266847677D+02 Symmetry A" KE= 1.363222304065D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.793931 37.070322 2 O -14.547470 21.957788 3 O -14.503565 21.964046 4 O -14.477691 21.968555 5 O -1.357165 3.353079 6 O -1.133262 2.543210 7 O -0.979153 2.546600 8 O -0.687420 3.038455 9 O -0.577534 2.184031 10 O -0.577312 2.149891 11 O -0.509057 2.336849 12 O -0.478304 2.444248 13 O -0.458240 2.507837 14 O -0.369547 2.542569 15 O -0.290742 2.221973 16 V -0.130163 2.323324 17 V -0.048297 2.405566 18 V 0.016658 0.880008 19 V 0.058515 0.730976 20 V 0.076252 0.386077 21 V 0.083578 0.428948 22 V 0.103391 0.350856 23 V 0.121823 1.114609 24 V 0.138453 0.383585 25 V 0.155221 1.853031 26 V 0.181652 0.510262 27 V 0.190755 2.860232 28 V 0.206429 0.447280 29 V 0.211322 0.726569 30 V 0.230035 1.154096 31 V 0.251135 0.729949 32 V 0.301652 0.758575 33 V 0.341806 0.680140 34 V 0.366989 0.863333 35 V 0.398160 1.147402 36 V 0.581759 3.082761 37 V 0.782909 2.352704 38 V 0.797601 1.898494 39 V 0.800852 2.669520 40 V 0.830100 2.652111 41 V 0.850428 2.688706 42 V 0.872452 2.826111 43 V 0.900659 2.730909 44 V 0.919004 2.636105 45 V 1.009910 2.346662 46 V 1.170230 2.908400 47 V 1.269444 2.758963 48 V 1.288053 2.816840 49 V 1.337897 2.806970 50 V 1.356400 2.791069 51 V 1.440235 2.824803 52 V 1.469565 3.328591 53 V 1.474732 3.927436 54 V 1.522205 3.263065 55 V 1.577013 3.113616 56 V 1.609331 4.215638 57 V 1.765613 3.036401 58 V 1.766602 2.857042 59 V 1.850164 3.051998 60 V 1.869460 3.158255 61 V 1.946559 3.159367 62 V 2.022371 3.307172 63 V 2.042122 3.848702 64 V 2.262055 4.352241 65 V 2.322695 3.821515 66 V 2.416577 3.975830 67 V 2.490170 3.796908 68 V 2.691589 4.878797 69 V 2.798062 4.245187 70 V 2.871288 4.916814 71 V 3.127714 5.693028 72 V 3.174946 6.053972 73 V 3.649885 9.725166 74 V 3.883049 10.186098 75 V 4.250092 10.312516 76 V 5.607451 15.643758 Total kinetic energy from orbitals= 2.616589078084D+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: 17752 in NPA, 23367 in NBO ( 33554371 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99963 -14.40532 2 N 1 S Val( 2S) 1.14370 -0.57774 3 N 1 S Ryd( 3S) 0.00090 1.49454 4 N 1 S Ryd( 4S) 0.00070 1.73846 5 N 1 S Ryd( 5S) 0.00007 1.86707 6 N 1 px Val( 2p) 1.27833 -0.33552 7 N 1 px Ryd( 3p) 0.00275 0.48903 8 N 1 px Ryd( 4p) 0.00011 0.58859 9 N 1 py Val( 2p) 1.17063 -0.29965 10 N 1 py Ryd( 3p) 0.01648 0.76462 11 N 1 py Ryd( 4p) 0.00036 0.76657 12 N 1 pz Val( 2p) 1.26155 -0.32950 13 N 1 pz Ryd( 3p) 0.00044 0.45495 14 N 1 pz Ryd( 4p) 0.00015 0.58500 15 N 1 dxy Ryd( 3d) 0.00221 2.13335 16 N 1 dxz Ryd( 3d) 0.00007 1.61104 17 N 1 dyz Ryd( 3d) 0.00627 2.10796 18 N 1 dx2y2 Ryd( 3d) 0.00076 2.76919 19 N 1 dz2 Ryd( 3d) 0.00031 2.03040 20 N 2 S Cor( 1S) 1.99935 -14.37081 21 N 2 S Val( 2S) 1.45045 -0.60297 22 N 2 S Ryd( 4S) 0.00977 1.11528 23 N 2 S Ryd( 3S) 0.00022 0.60938 24 N 2 S Ryd( 5S) 0.00010 3.74770 25 N 2 px Val( 2p) 0.99989 -0.23321 26 N 2 px Ryd( 4p) 0.00818 0.72637 27 N 2 px Ryd( 3p) 0.00028 0.37335 28 N 2 py Val( 2p) 1.04458 -0.21460 29 N 2 py Ryd( 4p) 0.00567 0.66421 30 N 2 py Ryd( 3p) 0.00035 0.33393 31 N 2 pz Val( 2p) 1.37076 -0.28535 32 N 2 pz Ryd( 4p) 0.00352 0.66383 33 N 2 pz Ryd( 3p) 0.00003 0.32602 34 N 2 dxy Ryd( 3d) 0.00308 2.23895 35 N 2 dxz Ryd( 3d) 0.00216 1.90602 36 N 2 dyz Ryd( 3d) 0.00356 1.96383 37 N 2 dx2y2 Ryd( 3d) 0.00340 2.48620 38 N 2 dz2 Ryd( 3d) 0.00181 2.30518 39 N 3 S Cor( 1S) 1.99974 -14.30096 40 N 3 S Val( 2S) 1.70408 -0.70254 41 N 3 S Ryd( 4S) 0.00556 1.13079 42 N 3 S Ryd( 3S) 0.00011 0.56512 43 N 3 S Ryd( 5S) 0.00001 3.56681 44 N 3 px Val( 2p) 0.78646 -0.23451 45 N 3 px Ryd( 4p) 0.00094 0.58334 46 N 3 px Ryd( 3p) 0.00004 0.41865 47 N 3 py Val( 2p) 1.10113 -0.17623 48 N 3 py Ryd( 3p) 0.00219 0.50881 49 N 3 py Ryd( 4p) 0.00009 0.53326 50 N 3 pz Val( 2p) 1.39604 -0.25720 51 N 3 pz Ryd( 4p) 0.00409 0.58125 52 N 3 pz Ryd( 3p) 0.00003 0.41799 53 N 3 dxy Ryd( 3d) 0.00299 2.00113 54 N 3 dxz Ryd( 3d) 0.00000 1.67897 55 N 3 dyz Ryd( 3d) 0.00324 1.99111 56 N 3 dx2y2 Ryd( 3d) 0.00130 2.32560 57 N 3 dz2 Ryd( 3d) 0.00043 1.89988 58 F 4 S Cor( 1S) 1.99993 -24.56863 59 F 4 S Val( 2S) 1.85210 -1.31772 60 F 4 S Ryd( 3S) 0.00603 0.34487 61 F 4 S Ryd( 4S) 0.00016 2.50704 62 F 4 S Ryd( 5S) 0.00000 4.81582 63 F 4 px Val( 2p) 1.48683 -0.46442 64 F 4 px Ryd( 3p) 0.00136 0.71449 65 F 4 px Ryd( 4p) 0.00009 1.31129 66 F 4 py Val( 2p) 1.89930 -0.48078 67 F 4 py Ryd( 3p) 0.00120 0.46707 68 F 4 py Ryd( 4p) 0.00008 1.41715 69 F 4 pz Val( 2p) 1.94418 -0.47900 70 F 4 pz Ryd( 3p) 0.00161 0.36077 71 F 4 pz Ryd( 4p) 0.00010 1.36468 72 F 4 dxy Ryd( 3d) 0.00168 2.25700 73 F 4 dxz Ryd( 3d) 0.00173 1.98988 74 F 4 dyz Ryd( 3d) 0.00045 1.80804 75 F 4 dx2y2 Ryd( 3d) 0.00164 2.30870 76 F 4 dz2 Ryd( 3d) 0.00045 2.09036 WARNING: Population inversion found on atom N 2 Population inversion found on atom N 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.11458 1.99963 4.85421 0.03159 6.88542 N 2 0.09283 1.99935 4.86569 0.04214 6.90717 N 3 -0.00847 1.99974 4.98771 0.02102 7.00847 F 4 -0.19893 1.99993 7.18241 0.01659 9.19893 ======================================================================= * Total * 0.00000 7.99866 21.89002 0.11133 30.00000 Natural Population -------------------------------------------------------- Core 7.99866 ( 99.9832% of 8) Valence 21.89002 ( 99.5001% of 22) Natural Minimal Basis 29.88867 ( 99.6289% of 30) Natural Rydberg Basis 0.11133 ( 0.3711% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.14)2p( 3.71)3p( 0.02)3d( 0.01) N 2 [core]2S( 1.45)2p( 3.42)4S( 0.01)3d( 0.01)4p( 0.02) N 3 [core]2S( 1.70)2p( 3.28)4S( 0.01)3d( 0.01)4p( 0.01) F 4 [core]2S( 1.85)2p( 5.33)3S( 0.01)3d( 0.01) 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 28.39028 1.60972 4 6 0 5 4 4 0.51 2(2) 1.90 27.36759 2.63241 4 6 0 4 5 6 0.24 3(3) 1.90 28.39028 1.60972 4 6 0 5 4 4 0.51 4(4) 1.90 27.36759 2.63241 4 6 0 4 5 6 0.24 5(5) 1.90 28.39028 1.60972 4 6 0 5 4 4 0.51 6(6) 1.90 27.36759 2.63241 4 6 0 4 5 6 0.24 7(7) 1.90 28.39028 1.60972 4 6 0 5 4 4 0.51 8(8) 1.90 27.36759 2.63241 4 6 0 4 5 6 0.24 9(9) 1.90 28.39028 1.60972 4 6 0 5 4 4 0.51 10(1) 1.80 29.08850 0.91150 4 5 0 6 1 1 0.55 11(2) 1.80 29.11129 0.88871 4 5 0 6 1 1 0.51 12(3) 1.80 28.97020 1.02980 4 5 0 6 1 1 0.55 13(4) 1.80 29.11129 0.88871 4 5 0 6 1 1 0.51 14(1) 1.70 29.11129 0.88871 4 5 0 6 1 1 0.51 15(2) 1.70 28.97020 1.02980 4 5 0 6 1 1 0.55 16(3) 1.70 29.11129 0.88871 4 5 0 6 1 1 0.51 17(1) 1.60 29.11129 0.88871 4 5 0 6 1 1 0.51 18(2) 1.60 28.97020 1.02980 4 5 0 6 1 1 0.55 19(3) 1.60 29.11129 0.88871 4 5 0 6 1 1 0.51 20(1) 1.50 29.11129 0.88871 4 5 0 6 1 1 0.51 21(2) 1.50 28.97020 1.02980 4 5 0 6 1 1 0.55 22(3) 1.50 29.11129 0.88871 4 5 0 6 1 1 0.51 23(1) 1.80 29.11129 0.88871 4 5 0 6 1 1 0.51 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99867 ( 99.983% of 8) Valence Lewis 21.11262 ( 95.966% of 22) ================== ============================ Total Lewis 29.11129 ( 97.038% of 30) ----------------------------------------------------- Valence non-Lewis 0.83171 ( 2.772% of 30) Rydberg non-Lewis 0.05701 ( 0.190% of 30) ================== ============================ Total non-Lewis 0.88871 ( 2.962% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99669) BD ( 1) N 1 - N 2 ( 56.28%) 0.7502* N 1 s( 48.56%)p 1.06( 51.40%)d 0.00( 0.05%) -0.0001 0.6968 0.0061 -0.0010 -0.0024 0.0412 0.0033 0.0001 -0.7150 0.0314 0.0069 0.0000 0.0000 0.0000 -0.0063 0.0000 0.0000 -0.0173 -0.0110 ( 43.72%) 0.6612* N 2 s( 27.26%)p 2.66( 72.56%)d 0.01( 0.18%) 0.0000 0.5197 -0.0489 0.0094 0.0001 0.0427 -0.0168 -0.0015 0.8496 0.0397 -0.0094 0.0000 0.0000 0.0000 0.0191 0.0000 0.0000 -0.0328 -0.0200 2. (1.99546) BD ( 2) N 1 - N 2 ( 45.77%) 0.6765* N 1 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0204 0.0112 0.0000 0.0004 -0.0459 0.0000 0.0000 ( 54.23%) 0.7364* N 2 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0035 0.0029 0.0000 0.0220 0.0529 0.0000 0.0000 3. (1.99867) BD ( 1) N 1 - N 3 ( 58.47%) 0.7646* N 1 s( 50.61%)p 0.98( 49.35%)d 0.00( 0.03%) -0.0001 0.7114 -0.0052 -0.0027 0.0021 0.0812 0.0018 -0.0017 0.6966 -0.0399 -0.0057 0.0000 0.0000 0.0000 0.0020 0.0000 0.0000 -0.0148 -0.0106 ( 41.53%) 0.6445* N 3 s( 23.91%)p 3.18( 75.92%)d 0.01( 0.17%) 0.0000 0.4844 -0.0667 0.0051 -0.0002 0.0795 -0.0013 0.0002 -0.8668 0.0391 0.0034 0.0000 0.0000 0.0000 -0.0045 0.0000 0.0000 -0.0347 -0.0217 4. (1.96492) BD ( 2) N 1 - N 3 ( 63.16%) 0.7947* N 1 s( 0.76%)p99.99( 99.19%)d 0.07( 0.05%) 0.0003 -0.0869 0.0049 -0.0018 -0.0012 0.9952 0.0255 0.0012 -0.0279 -0.0105 -0.0027 0.0000 0.0000 0.0000 0.0223 0.0000 0.0000 0.0009 0.0020 ( 36.84%) 0.6070* N 3 s( 0.09%)p99.99( 99.52%)d 4.36( 0.39%) 0.0000 -0.0279 0.0104 0.0022 -0.0001 0.9944 -0.0287 -0.0012 0.0748 -0.0064 -0.0007 0.0000 0.0000 0.0000 -0.0622 0.0000 0.0000 0.0027 0.0018 5. (1.97436) BD ( 1) N 2 - F 4 ( 35.70%) 0.5975* N 2 s( 17.40%)p 4.72( 82.19%)d 0.02( 0.41%) -0.0005 0.4108 -0.0719 -0.0072 0.0043 0.8535 0.0604 -0.0046 -0.2928 -0.0633 -0.0042 0.0000 0.0000 0.0000 -0.0114 0.0000 0.0000 0.0522 -0.0351 ( 64.30%) 0.8019* F 4 s( 20.23%)p 3.94( 79.64%)d 0.01( 0.13%) 0.0001 0.4462 -0.0567 -0.0020 -0.0002 -0.8335 0.0299 0.0066 0.3173 -0.0110 -0.0065 0.0000 0.0000 0.0000 -0.0243 0.0000 0.0000 0.0180 -0.0184 6. (1.99963) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 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 0.0000 0.0000 0.0000 7. (1.99936) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0004 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 8. (1.99974) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 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 9. (1.99993) CR ( 1) F 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 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 10. (1.89625) LP ( 1) N 2 s( 55.90%)p 0.79( 44.01%)d 0.00( 0.09%) 0.0000 0.7470 0.0317 -0.0012 -0.0011 -0.5044 0.0313 0.0020 -0.4293 0.0172 -0.0054 0.0000 0.0000 0.0000 -0.0247 0.0000 0.0000 -0.0067 0.0157 11. (1.97337) LP ( 1) N 3 s( 76.34%)p 0.31( 23.65%)d 0.00( 0.01%) -0.0005 0.8736 0.0158 -0.0012 -0.0001 -0.0121 -0.0005 0.0001 0.4859 0.0144 0.0027 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0116 0.0034 12. (1.39979) LP ( 2) N 3 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0219 0.0009 0.0000 0.0004 -0.0469 0.0000 0.0000 13. (1.99471) LP ( 1) F 4 s( 73.75%)p 0.36( 26.24%)d 0.00( 0.01%) -0.0001 0.8586 0.0194 0.0016 -0.0002 0.5000 -0.0099 0.0019 0.1108 0.0065 -0.0006 0.0000 0.0000 0.0000 -0.0038 0.0000 0.0000 -0.0060 0.0007 14. (1.97216) LP ( 2) F 4 s( 6.35%)p14.74( 93.58%)d 0.01( 0.07%) -0.0001 0.2519 -0.0010 -0.0041 0.0008 -0.2235 -0.0030 -0.0017 -0.9412 -0.0075 -0.0004 0.0000 0.0000 0.0000 0.0192 0.0000 0.0000 0.0177 0.0016 15. (1.94623) LP ( 3) F 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0147 0.0031 0.0000 -0.0258 0.0126 0.0000 0.0000 16. (0.01626) RY*( 1) N 1 s( 1.04%)p88.82( 92.64%)d 6.06( 6.32%) 0.0000 -0.0037 0.0865 -0.0401 -0.0364 -0.0221 0.1702 -0.0589 -0.0476 -0.9440 0.0045 0.0000 0.0000 0.0000 0.2494 0.0000 0.0000 0.0130 0.0284 17. (0.00863) RY*( 2) N 1 s( 0.00%)p 1.00( 2.80%)d34.65( 97.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0490 -0.1198 -0.1063 0.0000 0.0121 0.9858 0.0000 0.0000 18. (0.00298) RY*( 3) N 1 s( 22.78%)p 2.55( 58.16%)d 0.84( 19.06%) 0.0000 -0.0002 0.4745 0.0118 0.0502 -0.0259 0.6820 -0.1218 0.0156 0.2796 -0.1500 0.0000 0.0000 0.0000 0.4200 0.0000 0.0000 -0.1181 -0.0153 19. (0.00132) RY*( 4) N 1 s( 39.64%)p 0.76( 30.30%)d 0.76( 30.06%) 0.0000 0.0065 -0.0004 0.6251 -0.0755 0.0010 0.4179 -0.0354 0.0037 -0.0552 0.3521 0.0000 0.0000 0.0000 -0.4452 0.0000 0.0000 0.3052 0.0965 20. (0.00047) RY*( 5) N 1 s( 38.38%)p 0.55( 21.30%)d 1.05( 40.33%) 0.0000 0.0064 0.0834 0.5948 0.1517 0.0005 -0.4136 -0.0172 0.0018 0.0549 0.1965 0.0000 0.0000 0.0000 0.5447 0.0000 0.0000 -0.1329 0.2983 21. (0.00013) RY*( 6) N 1 s( 0.00%)p 1.00( 50.09%)d 1.00( 49.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 -0.4235 0.5671 0.0000 0.7064 0.0009 0.0000 0.0000 22. (0.00003) RY*( 7) N 1 s( 8.49%)p 4.68( 39.76%)d 6.10( 51.75%) 23. (0.00003) RY*( 8) N 1 s( 74.47%)p 0.18( 13.24%)d 0.16( 12.29%) 24. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 59.91%)d 0.67( 40.09%) 25. (0.00000) RY*(10) N 1 s( 81.85%)p 0.14( 11.32%)d 0.08( 6.83%) 26. (0.00000) RY*(11) N 1 s( 0.29%)p99.99( 98.93%)d 2.72( 0.78%) 27. (0.00000) RY*(12) N 1 s( 0.00%)p 1.00( 87.40%)d 0.14( 12.60%) 28. (0.00000) RY*(13) N 1 s( 15.10%)p 2.08( 31.39%)d 3.54( 53.50%) 29. (0.00000) RY*(14) N 1 s( 18.03%)p 0.17( 3.02%)d 4.38( 78.95%) 30. (0.00509) RY*( 1) N 2 s( 26.85%)p 1.60( 43.07%)d 1.12( 30.08%) 0.0000 -0.0013 0.5173 0.0306 -0.0017 0.0078 0.6513 -0.0165 0.0428 -0.0636 -0.0175 0.0000 0.0000 0.0000 0.5123 0.0000 0.0000 0.1754 0.0872 31. (0.00347) RY*( 2) N 2 s( 0.00%)p 1.00( 94.07%)d 0.06( 5.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0094 0.9688 -0.0464 0.0000 0.0027 0.2435 0.0000 0.0000 32. (0.00279) RY*( 3) N 2 s( 24.73%)p 2.60( 64.35%)d 0.44( 10.92%) 0.0000 0.0328 0.4679 0.1131 0.1206 0.1091 -0.4341 -0.0922 -0.0466 0.6517 0.0881 0.0000 0.0000 0.0000 0.1988 0.0000 0.0000 -0.2059 0.1651 33. (0.00202) RY*( 4) N 2 s( 0.00%)p 1.00( 2.51%)d38.77( 97.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0146 0.1436 -0.0657 0.0000 0.7901 -0.5921 0.0000 0.0000 34. (0.00180) RY*( 5) N 2 s( 22.25%)p 2.42( 53.92%)d 1.07( 23.82%) 0.0000 0.0338 0.4360 -0.1430 0.1043 -0.0053 -0.4397 -0.3329 0.0393 -0.4682 0.1193 0.0000 0.0000 0.0000 -0.0931 0.0000 0.0000 0.4756 -0.0583 35. (0.00077) RY*( 6) N 2 s( 21.12%)p 1.77( 37.34%)d 1.97( 41.54%) 0.0000 0.0071 0.4235 0.0534 0.1702 0.0409 0.0032 0.1835 0.0147 -0.3562 -0.4593 0.0000 0.0000 0.0000 -0.2993 0.0000 0.0000 -0.5702 0.0262 36. (0.00009) RY*( 7) N 2 s( 77.79%)p 0.20( 15.43%)d 0.09( 6.78%) 37. (0.00000) RY*( 8) N 2 s( 11.08%)p 6.56( 72.72%)d 1.46( 16.20%) 38. (0.00000) RY*( 9) N 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 39. (0.00001) RY*(10) N 2 s( 11.66%)p 2.55( 29.80%)d 5.02( 58.54%) 40. (0.00000) RY*(11) N 2 s( 97.49%)p 0.02( 1.88%)d 0.01( 0.62%) 41. (0.00000) RY*(12) N 2 s( 0.00%)p 1.00( 4.10%)d23.41( 95.90%) 42. (0.00000) RY*(13) N 2 s( 4.16%)p19.45( 80.93%)d 3.58( 14.91%) 43. (0.00001) RY*(14) N 2 s( 2.30%)p 0.79( 1.81%)d41.73( 95.89%) 44. (0.00359) RY*( 1) N 3 s( 0.00%)p 1.00( 95.51%)d 0.05( 4.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0114 0.9761 -0.0471 0.0000 0.0082 0.2117 0.0000 0.0000 45. (0.00171) RY*( 2) N 3 s( 74.45%)p 0.34( 25.35%)d 0.00( 0.20%) 0.0000 0.0308 0.8405 0.1912 0.0209 -0.0034 0.0544 0.0099 -0.0670 -0.4936 0.0488 0.0000 0.0000 0.0000 0.0206 0.0000 0.0000 -0.0350 -0.0187 46. (0.00080) RY*( 3) N 3 s( 5.95%)p15.26( 90.83%)d 0.54( 3.22%) 0.0000 -0.0071 0.2043 0.1010 -0.0868 -0.0362 -0.8694 0.1009 -0.0050 0.3052 0.2186 0.0000 0.0000 0.0000 -0.1783 0.0000 0.0000 -0.0193 0.0068 47. (0.00010) RY*( 4) N 3 s( 16.51%)p 4.57( 75.40%)d 0.49( 8.09%) 48. (0.00007) RY*( 5) N 3 s( 11.29%)p 6.25( 70.55%)d 1.61( 18.16%) 49. (0.00002) RY*( 6) N 3 s( 0.00%)p 1.00( 81.84%)d 0.22( 18.16%) 50. (0.00000) RY*( 7) N 3 s( 6.85%)p13.54( 92.74%)d 0.06( 0.40%) 51. (0.00000) RY*( 8) N 3 s( 98.47%)p 0.01( 1.36%)d 0.00( 0.17%) 52. (0.00000) RY*( 9) N 3 s( 81.14%)p 0.23( 18.85%)d 0.00( 0.01%) 53. (0.00000) RY*(10) N 3 s( 1.64%)p10.29( 16.87%)d49.69( 81.49%) 54. (0.00000) RY*(11) N 3 s( 0.00%)p 1.00( 0.94%)d99.99( 99.06%) 55. (0.00000) RY*(12) N 3 s( 0.00%)p 1.00( 21.93%)d 3.56( 78.07%) 56. (0.00000) RY*(13) N 3 s( 2.44%)p 2.38( 5.81%)d37.60( 91.75%) 57. (0.00000) RY*(14) N 3 s( 0.93%)p 3.39( 3.14%)d99.99( 95.93%) 58. (0.00237) RY*( 1) F 4 s( 40.85%)p 0.74( 30.32%)d 0.71( 28.83%) 0.0000 0.0063 0.6383 -0.0324 0.0013 -0.0399 -0.0231 -0.0443 0.0208 0.5451 -0.0398 0.0000 0.0000 0.0000 0.2841 0.0000 0.0000 0.4519 0.0577 59. (0.00183) RY*( 2) F 4 s( 0.00%)p 1.00( 69.25%)d 0.44( 30.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0047 0.8058 -0.2079 0.0000 0.4857 -0.2676 0.0000 0.0000 60. (0.00049) RY*( 3) F 4 s( 51.75%)p 0.86( 44.45%)d 0.07( 3.80%) 0.0000 0.0003 0.5285 -0.4874 -0.0262 -0.0109 0.1096 0.1755 0.0078 -0.6259 0.0985 0.0000 0.0000 0.0000 -0.0987 0.0000 0.0000 0.0845 -0.1453 61. (0.00005) RY*( 4) F 4 s( 31.64%)p 0.48( 15.21%)d 1.68( 53.14%) 62. (0.00001) RY*( 5) F 4 s( 1.23%)p80.23( 98.53%)d 0.20( 0.24%) 63. (0.00001) RY*( 6) F 4 s( 1.23%)p79.68( 98.23%)d 0.43( 0.53%) 64. (0.00000) RY*( 7) F 4 s( 98.49%)p 0.01( 1.27%)d 0.00( 0.25%) 65. (0.00000) RY*( 8) F 4 s( 67.81%)p 0.26( 17.73%)d 0.21( 14.46%) 66. (0.00000) RY*( 9) F 4 s( 0.00%)p 1.00(100.00%) 67. (0.00001) RY*(10) F 4 s( 0.86%)p 8.96( 7.67%)d99.99( 91.47%) 68. (0.00000) RY*(11) F 4 s( 0.00%)p 1.00( 25.48%)d 2.93( 74.52%) 69. (0.00001) RY*(12) F 4 s( 0.00%)p 1.00( 5.36%)d17.67( 94.64%) 70. (0.00001) RY*(13) F 4 s( 5.08%)p16.73( 84.91%)d 1.97( 10.01%) 71. (0.00000) RY*(14) F 4 s( 0.74%)p 2.96( 2.20%)d99.99( 97.06%) 72. (0.03967) BD*( 1) N 1 - N 2 ( 43.72%) 0.6612* N 1 s( 48.56%)p 1.06( 51.40%)d 0.00( 0.05%) 0.0001 -0.6968 -0.0061 0.0010 0.0024 -0.0412 -0.0033 -0.0001 0.7150 -0.0314 -0.0069 0.0000 0.0000 0.0000 0.0063 0.0000 0.0000 0.0173 0.0110 ( 56.28%) -0.7502* N 2 s( 27.26%)p 2.66( 72.56%)d 0.01( 0.18%) 0.0000 -0.5197 0.0489 -0.0094 -0.0001 -0.0427 0.0168 0.0015 -0.8496 -0.0397 0.0094 0.0000 0.0000 0.0000 -0.0191 0.0000 0.0000 0.0328 0.0200 73. (0.63880) BD*( 2) N 1 - N 2 ( 54.23%) 0.7364* N 1 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0204 0.0112 0.0000 0.0004 -0.0459 0.0000 0.0000 ( 45.77%) -0.6765* N 2 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0035 0.0029 0.0000 0.0220 0.0529 0.0000 0.0000 74. (0.02382) BD*( 1) N 1 - N 3 ( 41.53%) 0.6445* N 1 s( 50.61%)p 0.98( 49.35%)d 0.00( 0.03%) 0.0001 -0.7114 0.0052 0.0027 -0.0021 -0.0812 -0.0018 0.0017 -0.6966 0.0399 0.0057 0.0000 0.0000 0.0000 -0.0020 0.0000 0.0000 0.0148 0.0106 ( 58.47%) -0.7646* N 3 s( 23.91%)p 3.18( 75.92%)d 0.01( 0.17%) 0.0000 -0.4844 0.0667 -0.0051 0.0002 -0.0795 0.0013 -0.0002 0.8668 -0.0391 -0.0034 0.0000 0.0000 0.0000 0.0045 0.0000 0.0000 0.0347 0.0217 75. (0.09705) BD*( 2) N 1 - N 3 ( 36.84%) 0.6070* N 1 s( 0.76%)p99.99( 99.19%)d 0.07( 0.05%) -0.0003 0.0869 -0.0049 0.0018 0.0012 -0.9952 -0.0255 -0.0012 0.0279 0.0105 0.0027 0.0000 0.0000 0.0000 -0.0223 0.0000 0.0000 -0.0009 -0.0020 ( 63.16%) -0.7947* N 3 s( 0.09%)p99.99( 99.52%)d 4.36( 0.39%) 0.0000 0.0279 -0.0104 -0.0022 0.0001 -0.9944 0.0287 0.0012 -0.0748 0.0064 0.0007 0.0000 0.0000 0.0000 0.0622 0.0000 0.0000 -0.0027 -0.0018 76. (0.03237) BD*( 1) N 2 - F 4 ( 64.30%) 0.8019* N 2 s( 17.40%)p 4.72( 82.19%)d 0.02( 0.41%) -0.0005 0.4108 -0.0719 -0.0072 0.0043 0.8535 0.0604 -0.0046 -0.2928 -0.0633 -0.0042 0.0000 0.0000 0.0000 -0.0114 0.0000 0.0000 0.0522 -0.0351 ( 35.70%) -0.5975* F 4 s( 20.23%)p 3.94( 79.64%)d 0.01( 0.13%) 0.0001 0.4462 -0.0567 -0.0020 -0.0002 -0.8335 0.0299 0.0066 0.3173 -0.0110 -0.0065 0.0000 0.0000 0.0000 -0.0243 0.0000 0.0000 0.0180 -0.0184 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) N 1 - N 2 90.0 270.0 90.0 273.8 3.8 90.0 88.4 1.6 2. BD ( 2) N 1 - N 2 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) N 1 - N 3 90.0 90.0 90.0 82.9 7.1 90.0 275.4 5.4 4. BD ( 2) N 1 - N 3 90.0 90.0 90.0 177.7 87.7 90.0 184.0 86.0 5. BD ( 1) N 2 - F 4 90.0 339.5 90.0 338.4 1.1 -- -- -- 10. LP ( 1) N 2 -- -- 90.0 221.6 -- -- -- -- 12. LP ( 2) N 3 -- -- 0.0 0.0 -- -- -- -- 13. LP ( 1) F 4 -- -- 90.0 13.3 -- -- -- -- 14. LP ( 2) F 4 -- -- 90.0 256.5 -- -- -- -- 15. LP ( 3) F 4 -- -- 0.0 0.0 -- -- -- -- 73. BD*( 2) N 1 - N 2 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 45. RY*( 2) N 3 1.72 2.00 0.052 1. BD ( 1) N 1 - N 2 / 74. BD*( 1) N 1 - N 3 1.11 1.62 0.038 1. BD ( 1) N 1 - N 2 / 76. BD*( 1) N 2 - F 4 0.61 1.33 0.026 2. BD ( 2) N 1 - N 2 / 12. LP ( 2) N 3 11.48 0.22 0.082 2. BD ( 2) N 1 - N 2 / 44. RY*( 1) N 3 2.23 1.14 0.045 2. BD ( 2) N 1 - N 2 / 59. RY*( 2) F 4 1.16 1.48 0.037 2. BD ( 2) N 1 - N 2 / 73. BD*( 2) N 1 - N 2 3.13 0.35 0.036 3. BD ( 1) N 1 - N 3 / 35. RY*( 6) N 2 0.81 2.67 0.041 3. BD ( 1) N 1 - N 3 / 72. BD*( 1) N 1 - N 2 1.47 1.59 0.043 4. BD ( 2) N 1 - N 3 / 30. RY*( 1) N 2 1.93 1.63 0.050 4. BD ( 2) N 1 - N 3 / 72. BD*( 1) N 1 - N 2 0.52 0.96 0.020 4. BD ( 2) N 1 - N 3 / 76. BD*( 1) N 2 - F 4 12.08 0.68 0.081 5. BD ( 1) N 2 - F 4 / 18. RY*( 3) N 1 1.42 2.30 0.051 5. BD ( 1) N 2 - F 4 / 74. BD*( 1) N 1 - N 3 2.21 1.55 0.052 5. BD ( 1) N 2 - F 4 / 75. BD*( 2) N 1 - N 3 4.23 0.98 0.058 6. CR ( 1) N 1 / 32. RY*( 3) N 2 0.64 15.39 0.089 6. CR ( 1) N 1 / 34. RY*( 5) N 2 0.77 15.74 0.099 6. CR ( 1) N 1 / 35. RY*( 6) N 2 0.58 15.97 0.086 6. CR ( 1) N 1 / 45. RY*( 2) N 3 0.86 15.27 0.103 6. CR ( 1) N 1 / 47. RY*( 4) N 3 0.51 15.34 0.079 7. CR ( 1) N 2 / 16. RY*( 1) N 1 2.53 15.26 0.176 7. CR ( 1) N 2 / 74. BD*( 1) N 1 - N 3 4.37 14.86 0.229 7. CR ( 1) N 2 / 76. BD*( 1) N 2 - F 4 1.01 14.57 0.109 8. CR ( 1) N 3 / 16. RY*( 1) N 1 2.38 15.19 0.171 8. CR ( 1) N 3 / 18. RY*( 3) N 1 0.50 15.54 0.079 8. CR ( 1) N 3 / 72. BD*( 1) N 1 - N 2 4.40 14.78 0.230 9. CR ( 1) F 4 / 32. RY*( 3) N 2 1.50 25.55 0.175 10. LP ( 1) N 2 / 16. RY*( 1) N 1 6.69 1.42 0.089 10. LP ( 1) N 2 / 58. RY*( 1) F 4 0.79 1.43 0.031 10. LP ( 1) N 2 / 72. BD*( 1) N 1 - N 2 0.99 1.01 0.029 10. LP ( 1) N 2 / 74. BD*( 1) N 1 - N 3 14.08 1.02 0.109 10. LP ( 1) N 2 / 75. BD*( 2) N 1 - N 3 9.67 0.44 0.059 10. LP ( 1) N 2 / 76. BD*( 1) N 2 - F 4 0.60 0.73 0.019 11. LP ( 1) N 3 / 16. RY*( 1) N 1 6.19 1.57 0.088 11. LP ( 1) N 3 / 18. RY*( 3) N 1 1.84 1.92 0.053 11. LP ( 1) N 3 / 72. BD*( 1) N 1 - N 2 16.30 1.16 0.123 12. LP ( 2) N 3 / 17. RY*( 2) N 1 4.46 2.31 0.108 12. LP ( 2) N 3 / 44. RY*( 1) N 3 1.82 0.92 0.044 12. LP ( 2) N 3 / 55. RY*( 12) N 3 1.16 1.84 0.049 12. LP ( 2) N 3 / 73. BD*( 2) N 1 - N 2 208.21 0.13 0.147 13. LP ( 1) F 4 / 32. RY*( 3) N 2 3.09 2.10 0.072 13. LP ( 1) F 4 / 34. RY*( 5) N 2 0.69 2.45 0.037 14. LP ( 2) F 4 / 30. RY*( 1) N 2 2.09 1.69 0.053 14. LP ( 2) F 4 / 35. RY*( 6) N 2 0.62 2.10 0.032 14. LP ( 2) F 4 / 72. BD*( 1) N 1 - N 2 8.74 1.01 0.084 14. LP ( 2) F 4 / 75. BD*( 2) N 1 - N 3 1.68 0.45 0.025 15. LP ( 3) F 4 / 33. RY*( 4) N 2 2.31 2.41 0.067 15. LP ( 3) F 4 / 73. BD*( 2) N 1 - N 2 17.68 0.35 0.084 73. BD*( 2) N 1 - N 2 / 17. RY*( 2) N 1 3.63 2.18 0.140 73. BD*( 2) N 1 - N 2 / 27. RY*( 12) N 1 1.70 0.59 0.050 73. BD*( 2) N 1 - N 2 / 31. RY*( 2) N 2 5.05 0.82 0.102 73. BD*( 2) N 1 - N 2 / 33. RY*( 4) N 2 0.67 2.06 0.059 73. BD*( 2) N 1 - N 2 / 41. RY*( 12) N 2 1.08 2.00 0.073 73. BD*( 2) N 1 - N 2 / 44. RY*( 1) N 3 1.47 0.79 0.054 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (FN3) 1. BD ( 1) N 1 - N 2 1.99669 -1.13243 45(v),74(g),76(g) 2. BD ( 2) N 1 - N 2 1.99546 -0.48098 12(v),73(g),44(v),59(v) 3. BD ( 1) N 1 - N 3 1.99867 -1.10649 72(g),35(v) 4. BD ( 2) N 1 - N 3 1.96492 -0.47756 76(v),30(v),72(g) 5. BD ( 1) N 2 - F 4 1.97436 -1.06273 75(v),74(v),18(v) 6. CR ( 1) N 1 1.99963 -14.40566 45(v),34(v),32(v),35(v) 47(v) 7. CR ( 1) N 2 1.99936 -14.37123 74(v),16(v),76(g) 8. CR ( 1) N 3 1.99974 -14.30230 72(v),16(v),18(v) 9. CR ( 1) F 4 1.99993 -24.56899 32(v) 10. LP ( 1) N 2 1.89625 -0.53074 74(v),75(v),16(v),72(g) 58(v),76(g) 11. LP ( 1) N 3 1.97337 -0.68189 72(v),16(v),18(v) 12. LP ( 2) N 3 1.39979 -0.25822 73(v),17(v),44(g),55(g) 13. LP ( 1) F 4 1.99471 -1.11693 32(v),34(v) 14. LP ( 2) F 4 1.97216 -0.53273 72(v),30(v),75(r),35(v) 15. LP ( 3) F 4 1.94623 -0.48016 73(v),33(v) 16. RY*( 1) N 1 0.01626 0.88429 17. RY*( 2) N 1 0.00863 2.05128 18. RY*( 3) N 1 0.00298 1.24111 19. RY*( 4) N 1 0.00132 1.80706 20. RY*( 5) N 1 0.00047 1.39990 21. RY*( 6) N 1 0.00013 1.23802 22. RY*( 7) N 1 0.00003 1.90033 23. RY*( 8) N 1 0.00003 2.77667 24. RY*( 9) N 1 0.00000 1.00339 25. RY*( 10) N 1 0.00000 0.64213 26. RY*( 11) N 1 0.00000 0.53646 27. RY*( 12) N 1 0.00000 0.46293 28. RY*( 13) N 1 0.00000 1.67432 29. RY*( 14) N 1 0.00000 1.77367 30. RY*( 1) N 2 0.00509 1.15712 31. RY*( 2) N 2 0.00347 0.69212 32. RY*( 3) N 2 0.00279 0.98196 33. RY*( 4) N 2 0.00202 1.92870 34. RY*( 5) N 2 0.00180 1.33277 35. RY*( 6) N 2 0.00077 1.56608 36. RY*( 7) N 2 0.00009 0.69440 37. RY*( 8) N 2 0.00000 0.68937 38. RY*( 9) N 2 0.00000 0.36572 39. RY*( 10) N 2 0.00001 1.76895 40. RY*( 11) N 2 0.00000 3.52172 41. RY*( 12) N 2 0.00000 1.87233 42. RY*( 13) N 2 0.00000 0.58669 43. RY*( 14) N 2 0.00001 2.26270 44. RY*( 1) N 3 0.00359 0.65882 45. RY*( 2) N 3 0.00171 0.86499 46. RY*( 3) N 3 0.00080 0.69830 47. RY*( 4) N 3 0.00010 0.93753 48. RY*( 5) N 3 0.00007 0.84775 49. RY*( 6) N 3 0.00002 0.75970 50. RY*( 7) N 3 0.00000 0.35321 51. RY*( 8) N 3 0.00000 3.51202 52. RY*( 9) N 3 0.00000 0.65843 53. RY*( 10) N 3 0.00000 1.71227 54. RY*( 11) N 3 0.00000 1.66799 55. RY*( 12) N 3 0.00000 1.58382 56. RY*( 13) N 3 0.00000 2.11870 57. RY*( 14) N 3 0.00000 1.79874 58. RY*( 1) F 4 0.00237 0.90073 59. RY*( 2) F 4 0.00183 1.00039 60. RY*( 3) F 4 0.00049 0.83362 61. RY*( 4) F 4 0.00005 1.58196 62. RY*( 5) F 4 0.00001 1.38149 63. RY*( 6) F 4 0.00001 1.39435 64. RY*( 7) F 4 0.00000 4.77596 65. RY*( 8) F 4 0.00000 2.26982 66. RY*( 9) F 4 0.00000 1.12693 67. RY*( 10) F 4 0.00001 2.15896 68. RY*( 11) F 4 0.00000 1.66645 69. RY*( 12) F 4 0.00001 1.73075 70. RY*( 13) F 4 0.00001 0.82168 71. RY*( 14) F 4 0.00000 2.11017 72. BD*( 1) N 1 - N 2 0.03967 0.48080 73. BD*( 2) N 1 - N 2 0.63880 -0.12969 12(v),31(g),17(g),27(g) 44(v),41(g),33(g) 74. BD*( 1) N 1 - N 3 0.02382 0.49092 75. BD*( 2) N 1 - N 3 0.09705 -0.08662 76. BD*( 1) N 2 - F 4 0.03237 0.20017 ------------------------------- Total Lewis 29.11129 ( 97.0376%) Valence non-Lewis 0.83171 ( 2.7724%) Rydberg non-Lewis 0.05701 ( 0.1900%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-LAP44|SP|RB3LYP|6-31+G(d)|F1N3|JA2209|02-Feb-2012|0||# b 3lyp/6-31+g(d) pop=(nbo,full) geom=connectivity||Title Card Required|| 0,1|N,0,-0.359682,0.50408,0.|N,0,-0.359682,-0.72792,0.|N,0,-0.359682,1 .73608,0.|F,0,0.839258,-1.176186,0.||Version=IA32W-G09RevB.01|State=1- A'|HF=-263.9212417|RMSD=7.318e-009|Dipole=0.056078,0.0269047,0.|Quadru pole=0.821735,-1.6665938,0.8448589,-0.0629099,0.,0.|PG=CS [SG(F1N3)]|| @ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 16:26:30 2012.