Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3992. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder \Aromaticity\pyridine\pyridine pop analysis.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity i nt=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; -------- Pyridine -------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.01578 0.85758 0.00004 C 0.36789 0.83604 0.0005 C 1.06666 2.04771 -0.00004 C 0.36801 3.25946 -0.00104 C -1.01566 3.23806 -0.00148 H -1.63451 -0.03157 0.00041 H 0.88579 -0.11571 0.00128 H 2.15191 2.04766 0.00031 H 0.88601 4.21115 -0.00148 H -1.6343 4.12727 -0.00225 H -2.67475 2.0479 -0.00125 N -1.65787 2.04785 -0.00092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3838 estimate D2E/DX2 ! ! R2 R(1,6) 1.0832 estimate D2E/DX2 ! ! R3 R(1,12) 1.3524 estimate D2E/DX2 ! ! R4 R(2,3) 1.3987 estimate D2E/DX2 ! ! R5 R(2,7) 1.0835 estimate D2E/DX2 ! ! R6 R(3,4) 1.3987 estimate D2E/DX2 ! ! R7 R(3,8) 1.0852 estimate D2E/DX2 ! ! R8 R(4,5) 1.3838 estimate D2E/DX2 ! ! R9 R(4,9) 1.0835 estimate D2E/DX2 ! ! R10 R(5,10) 1.0832 estimate D2E/DX2 ! ! R11 R(5,12) 1.3524 estimate D2E/DX2 ! ! R12 R(11,12) 1.0169 estimate D2E/DX2 ! ! A1 A(2,1,6) 123.9409 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.2365 estimate D2E/DX2 ! ! A3 A(6,1,12) 116.8226 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.0801 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.4448 estimate D2E/DX2 ! ! A6 A(3,2,7) 121.475 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0618 estimate D2E/DX2 ! ! A8 A(2,3,8) 119.9693 estimate D2E/DX2 ! ! A9 A(4,3,8) 119.9689 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.0802 estimate D2E/DX2 ! ! A11 A(3,4,9) 121.4746 estimate D2E/DX2 ! ! A12 A(5,4,9) 119.4452 estimate D2E/DX2 ! ! A13 A(4,5,10) 123.9414 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.2364 estimate D2E/DX2 ! ! A15 A(10,5,12) 116.8223 estimate D2E/DX2 ! ! A16 A(1,12,5) 123.305 estimate D2E/DX2 ! ! A17 A(1,12,11) 118.3476 estimate D2E/DX2 ! ! A18 A(5,12,11) 118.3474 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -179.9999 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -0.0001 estimate D2E/DX2 ! ! D4 D(12,1,2,7) 179.9998 estimate D2E/DX2 ! ! D5 D(2,1,12,5) 0.0005 estimate D2E/DX2 ! ! D6 D(2,1,12,11) -179.9998 estimate D2E/DX2 ! ! D7 D(6,1,12,5) -179.9997 estimate D2E/DX2 ! ! D8 D(6,1,12,11) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0001 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(7,2,3,4) -180.0 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.0001 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0001 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 179.9999 estimate D2E/DX2 ! ! D15 D(8,3,4,5) 179.9998 estimate D2E/DX2 ! ! D16 D(8,3,4,9) -0.0001 estimate D2E/DX2 ! ! D17 D(3,4,5,10) 179.9999 estimate D2E/DX2 ! ! D18 D(3,4,5,12) 0.0004 estimate D2E/DX2 ! ! D19 D(9,4,5,10) -0.0002 estimate D2E/DX2 ! ! D20 D(9,4,5,12) -179.9996 estimate D2E/DX2 ! ! D21 D(4,5,12,1) -0.0006 estimate D2E/DX2 ! ! D22 D(4,5,12,11) 179.9996 estimate D2E/DX2 ! ! D23 D(10,5,12,1) 179.9999 estimate D2E/DX2 ! ! D24 D(10,5,12,11) 0.0002 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015782 0.857579 0.000043 2 6 0 0.367890 0.836038 0.000505 3 6 0 1.066662 2.047713 -0.000042 4 6 0 0.368011 3.259461 -0.001042 5 6 0 -1.015660 3.238063 -0.001480 6 1 0 -1.634510 -0.031568 0.000412 7 1 0 0.885787 -0.115711 0.001280 8 1 0 2.151905 2.047662 0.000309 9 1 0 0.886012 4.211155 -0.001481 10 1 0 -1.634303 4.127268 -0.002246 11 1 0 -2.674749 2.047904 -0.001247 12 7 0 -1.657874 2.047851 -0.000922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383840 0.000000 3 C 2.398539 1.398727 0.000000 4 C 2.771989 2.423424 1.398731 0.000000 5 C 2.380485 2.771992 2.398541 1.383836 0.000000 6 H 1.083239 2.182280 3.408774 3.852398 3.327682 7 H 2.136179 1.083534 2.170972 3.414658 3.855296 8 H 3.383865 2.156558 1.085243 2.156557 3.383863 9 H 3.855294 3.414654 2.170971 1.083534 2.136179 10 H 3.327678 3.852399 3.408778 2.182281 1.083239 11 H 2.041825 3.275099 3.741411 3.275097 2.041827 12 N 1.352417 2.360553 2.724536 2.360552 1.352421 6 7 8 9 10 6 H 0.000000 7 H 2.521702 0.000000 8 H 4.319738 2.506639 0.000000 9 H 4.934950 4.326867 2.506629 0.000000 10 H 4.158837 4.934951 4.319739 2.521711 0.000000 11 H 2.325146 4.166372 4.826654 4.166374 2.325142 12 N 2.079551 3.339344 3.809779 3.339346 2.079551 11 12 11 H 0.000000 12 N 1.016876 0.000000 Symmetry turned off by external request. Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7831683 5.6655266 2.8618715 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9885541051 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 7.63D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -248.668060917 A.U. after 15 cycles NFock= 15 Conv=0.23D-09 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.63690 -10.45807 -10.45806 -10.41807 -10.40822 Alpha occ. eigenvalues -- -10.40821 -1.21399 -1.02631 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79009 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65086 -0.64062 -0.57739 -0.57433 -0.50847 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25841 -0.22034 -0.12817 -0.07316 -0.05980 Alpha virt. eigenvalues -- -0.04343 -0.03531 -0.00499 0.01205 0.06131 Alpha virt. eigenvalues -- 0.08174 0.09930 0.10521 0.22792 0.25360 Alpha virt. eigenvalues -- 0.31051 0.32155 0.34487 0.36223 0.38380 Alpha virt. eigenvalues -- 0.38782 0.39754 0.40257 0.41022 0.43119 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63202 0.64883 0.70354 0.71889 Alpha virt. eigenvalues -- 0.76127 0.78771 0.86484 0.90177 0.94544 Alpha virt. eigenvalues -- 0.96121 1.01904 1.05306 1.05616 1.17129 Alpha virt. eigenvalues -- 1.17285 1.19579 1.19721 1.22933 1.27444 Alpha virt. eigenvalues -- 1.49193 1.52415 1.55290 1.67957 1.68147 Alpha virt. eigenvalues -- 1.74584 1.75802 1.76379 1.76529 1.77670 Alpha virt. eigenvalues -- 1.81692 1.87589 1.91155 2.06878 2.08232 Alpha virt. eigenvalues -- 2.13637 2.15860 2.16469 2.19600 2.20174 Alpha virt. eigenvalues -- 2.20811 2.22522 2.22923 2.26428 2.26479 Alpha virt. eigenvalues -- 2.27923 2.36176 2.39382 2.39821 2.45313 Alpha virt. eigenvalues -- 2.57584 2.60413 2.61735 2.83152 2.85810 Alpha virt. eigenvalues -- 2.90814 3.03117 3.03178 3.04319 3.17194 Alpha virt. eigenvalues -- 3.28334 3.32208 3.75444 3.86415 3.94837 Alpha virt. eigenvalues -- 3.98237 4.13668 4.22312 4.57601 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.63690 -10.45807 -10.45806 -10.41807 -10.40822 1 1 C 1S 0.00004 0.71850 0.68505 -0.00020 0.00443 2 2S 0.00020 0.03577 0.03350 -0.00012 0.00049 3 2PX -0.00017 -0.00019 -0.00032 -0.00007 0.00026 4 2PY 0.00028 0.00083 0.00069 -0.00003 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00029 -0.00906 -0.00527 -0.00196 -0.00406 7 3PX 0.00028 -0.00387 0.00069 -0.00059 -0.00139 8 3PY 0.00003 -0.00048 0.00195 -0.00080 -0.00090 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00009 -0.00654 -0.00621 0.00006 0.00033 11 4YY 0.00012 -0.00651 -0.00598 0.00001 0.00014 12 4ZZ -0.00002 -0.00691 -0.00682 -0.00004 0.00004 13 4XY -0.00002 -0.00011 -0.00014 0.00002 -0.00001 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 0.00000 0.00424 0.00402 0.02694 -0.70147 17 2S 0.00009 -0.00012 0.00011 0.00081 -0.03515 18 2PX 0.00003 0.00019 0.00029 -0.00013 0.00024 19 2PY 0.00000 0.00003 0.00001 -0.00030 -0.00030 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00038 0.00443 -0.00043 0.00691 0.01069 22 3PX 0.00014 -0.00316 -0.00028 -0.00033 -0.00101 23 3PY -0.00029 -0.00030 -0.00173 0.00355 0.00199 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00008 -0.00029 -0.00034 -0.00060 0.00644 26 4YY -0.00004 -0.00025 -0.00027 -0.00070 0.00653 27 4ZZ 0.00000 -0.00013 -0.00009 -0.00045 0.00676 28 4XY 0.00006 -0.00001 0.00003 -0.00013 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 -0.00002 0.99208 -0.00003 32 2S -0.00001 -0.00001 -0.00038 0.04947 0.00000 33 2PX 0.00000 0.00000 0.00003 -0.00042 0.00000 34 2PY 0.00000 0.00008 0.00000 0.00000 -0.00036 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00043 0.00007 0.00295 -0.01749 0.00001 37 3PX -0.00024 -0.00004 -0.00188 0.00432 0.00000 38 3PY 0.00000 -0.00142 0.00003 0.00000 0.00221 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00001 0.00000 0.00013 -0.00910 0.00000 41 4YY -0.00001 0.00000 0.00011 -0.00907 0.00000 42 4ZZ 0.00000 0.00000 -0.00011 -0.00952 0.00000 43 4XY 0.00000 0.00009 0.00000 0.00000 0.00015 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00404 0.00422 0.02694 0.70251 47 2S 0.00009 0.00012 0.00011 0.00081 0.03521 48 2PX 0.00003 -0.00018 0.00029 -0.00013 -0.00024 49 2PY 0.00000 0.00003 -0.00001 0.00030 -0.00030 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00038 -0.00445 -0.00022 0.00691 -0.01072 52 3PX 0.00014 0.00315 -0.00043 -0.00033 0.00102 53 3PY 0.00029 -0.00021 0.00174 -0.00355 0.00200 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00008 0.00027 -0.00036 -0.00060 -0.00645 56 4YY -0.00004 0.00024 -0.00028 -0.00070 -0.00654 57 4ZZ 0.00000 0.00012 -0.00009 -0.00045 -0.00677 58 4XY -0.00006 -0.00002 -0.00003 0.00013 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00004 -0.68515 0.71841 -0.00020 -0.00443 62 2S 0.00020 -0.03414 0.03517 -0.00012 -0.00049 63 2PX -0.00017 0.00017 -0.00033 -0.00007 -0.00026 64 2PY -0.00028 0.00079 -0.00073 0.00003 -0.00001 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00029 0.00880 -0.00569 -0.00196 0.00407 67 3PX 0.00028 0.00390 0.00050 -0.00059 0.00139 68 3PY -0.00003 -0.00057 -0.00193 0.00080 -0.00090 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00009 0.00623 -0.00651 0.00006 -0.00033 71 4YY 0.00012 0.00622 -0.00629 0.00001 -0.00014 72 4ZZ -0.00002 0.00658 -0.00714 -0.00004 -0.00004 73 4XY 0.00002 -0.00010 0.00015 -0.00002 -0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00003 -0.00046 -0.00017 -0.00002 0.00000 77 2S 0.00011 0.00035 0.00212 -0.00008 -0.00021 78 3PX 0.00000 0.00005 -0.00002 0.00003 -0.00003 79 3PY -0.00008 -0.00018 -0.00012 0.00000 -0.00004 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.00000 -0.00004 -0.00008 0.00004 0.00034 82 2S -0.00011 0.00016 -0.00045 0.00072 -0.00066 83 3PX 0.00000 0.00002 -0.00004 -0.00005 -0.00006 84 3PY 0.00002 0.00009 0.00008 0.00006 0.00012 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00001 0.00000 0.00002 -0.00050 0.00000 87 2S 0.00005 0.00002 0.00064 0.00081 0.00000 88 3PX 0.00000 0.00000 0.00002 0.00019 0.00000 89 3PY 0.00000 0.00001 0.00000 0.00000 -0.00002 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00004 -0.00008 0.00004 -0.00034 92 2S -0.00011 -0.00018 -0.00044 0.00072 0.00066 93 3PX 0.00000 -0.00002 -0.00004 -0.00005 0.00006 94 3PY -0.00002 0.00008 -0.00008 -0.00006 0.00012 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00003 0.00045 -0.00019 -0.00002 0.00000 97 2S 0.00011 -0.00025 0.00214 -0.00008 0.00021 98 3PX 0.00000 -0.00005 -0.00001 0.00003 0.00003 99 3PY 0.00008 -0.00017 0.00013 0.00000 -0.00004 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00032 0.00000 -0.00010 0.00003 0.00000 102 2S -0.00062 -0.00001 -0.00047 0.00005 0.00000 103 3PX 0.00003 0.00000 0.00021 0.00001 0.00000 104 3PY 0.00000 -0.00023 0.00001 0.00000 0.00006 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.99262 -0.00001 -0.00021 -0.00004 0.00000 107 2S 0.03486 0.00001 0.00024 -0.00017 0.00000 108 2PX 0.00004 0.00000 -0.00003 -0.00003 0.00000 109 2PY 0.00000 0.00014 0.00000 0.00000 0.00002 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00422 -0.00002 -0.00093 0.00161 0.00000 112 3PX -0.00022 -0.00005 -0.00212 0.00062 0.00000 113 3PY 0.00000 0.00261 -0.00006 0.00000 -0.00053 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00843 -0.00001 -0.00048 -0.00008 0.00000 116 4YY -0.00847 -0.00002 -0.00097 -0.00005 0.00000 117 4ZZ -0.00843 0.00001 0.00021 -0.00009 0.00000 118 4XY 0.00000 0.00037 -0.00001 0.00000 0.00006 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- 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0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00010 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00010 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00011 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00005 0.00107 0.00000 0.00000 0.00000 112 3PX 0.00004 0.00064 0.00000 0.00000 0.00000 113 3PY 0.00010 0.00121 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 H 1S 0.21570 97 2S 0.08464 0.08790 98 3PX 0.00000 0.00000 0.00022 99 3PY 0.00000 0.00000 0.00000 0.00046 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 101 11 H 1S -0.00003 -0.00111 0.00000 0.00000 0.00000 102 2S -0.00083 -0.00273 -0.00001 -0.00003 0.00000 103 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00020 0.00000 0.00000 0.00000 107 2S -0.00013 -0.00308 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY -0.00044 -0.00560 0.00000 0.00002 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00373 -0.01356 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 113 3PY -0.00368 -0.01173 0.00000 0.00016 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 115 4XX -0.00001 -0.00030 0.00000 0.00000 0.00000 116 4YY 0.00022 0.00084 0.00000 0.00001 0.00000 117 4ZZ 0.00000 0.00010 0.00000 0.00000 0.00000 118 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 H 1S 0.20959 102 2S 0.05349 0.03989 103 3PX 0.00000 0.00000 0.00120 104 3PY 0.00000 0.00000 0.00000 0.00026 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00045 106 12 N 1S -0.00200 -0.00057 -0.00042 0.00000 0.00000 107 2S 0.03139 0.00420 0.00546 0.00000 0.00000 108 2PX 0.09664 0.02508 0.00590 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00167 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00239 111 3S 0.06177 0.01224 0.00432 0.00000 0.00000 112 3PX 0.07175 0.03133 0.00045 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00114 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00263 115 4XX 0.00384 0.00253 0.00003 0.00000 0.00000 116 4YY -0.00121 -0.00166 -0.00006 0.00000 0.00000 117 4ZZ -0.00089 -0.00049 -0.00011 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 -0.00007 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00009 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 N 1S 2.05959 107 2S -0.02612 0.39515 108 2PX 0.00000 0.00000 0.52729 109 2PY 0.00000 0.00000 0.00000 0.51848 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.58132 111 3S -0.03648 0.36085 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.12902 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.11398 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.20247 115 4XX -0.00072 -0.00389 0.00000 0.00000 0.00000 116 4YY -0.00077 -0.00246 0.00000 0.00000 0.00000 117 4ZZ -0.00044 -0.01098 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.56180 112 3PX 0.00000 0.12055 113 3PY 0.00000 0.00000 0.09687 114 3PZ 0.00000 0.00000 0.00000 0.26321 115 4XX -0.00324 0.00000 0.00000 0.00000 0.00134 116 4YY -0.00455 0.00000 0.00000 0.00000 -0.00026 117 4ZZ -0.01307 0.00000 0.00000 0.00000 0.00007 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00146 117 4ZZ 0.00008 0.00096 118 4XY 0.00000 0.00000 0.00096 119 4XZ 0.00000 0.00000 0.00000 0.00026 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 Gross orbital populations: 1 1 1 C 1S 1.99174 2 2S 0.73180 3 2PX 0.78621 4 2PY 0.71273 5 2PZ 0.54812 6 3S 0.38603 7 3PX 0.19904 8 3PY 0.11005 9 3PZ 0.34478 10 4XX 0.00156 11 4YY 0.00197 12 4ZZ -0.02558 13 4XY 0.01980 14 4XZ 0.00668 15 4YZ 0.00630 16 2 C 1S 1.99192 17 2S 0.71804 18 2PX 0.75382 19 2PY 0.77759 20 2PZ 0.55022 21 3S 0.53749 22 3PX 0.15723 23 3PY 0.23993 24 3PZ 0.38292 25 4XX 0.00087 26 4YY 0.00227 27 4ZZ -0.02447 28 4XY 0.01058 29 4XZ 0.00403 30 4YZ 0.00312 31 3 C 1S 1.99196 32 2S 0.73012 33 2PX 0.78439 34 2PY 0.76745 35 2PZ 0.49068 36 3S 0.51113 37 3PX 0.23854 38 3PY 0.15090 39 3PZ 0.34585 40 4XX 0.00148 41 4YY 0.00055 42 4ZZ -0.02453 43 4XY 0.01170 44 4XZ 0.00283 45 4YZ 0.00532 46 4 C 1S 1.99192 47 2S 0.71804 48 2PX 0.75382 49 2PY 0.77758 50 2PZ 0.55022 51 3S 0.53749 52 3PX 0.15725 53 3PY 0.23992 54 3PZ 0.38292 55 4XX 0.00087 56 4YY 0.00227 57 4ZZ -0.02447 58 4XY 0.01058 59 4XZ 0.00403 60 4YZ 0.00312 61 5 C 1S 1.99174 62 2S 0.73180 63 2PX 0.78620 64 2PY 0.71274 65 2PZ 0.54812 66 3S 0.38603 67 3PX 0.19902 68 3PY 0.11006 69 3PZ 0.34478 70 4XX 0.00156 71 4YY 0.00197 72 4ZZ -0.02558 73 4XY 0.01980 74 4XZ 0.00668 75 4YZ 0.00630 76 6 H 1S 0.52516 77 2S 0.25050 78 3PX 0.00368 79 3PY 0.00689 80 3PZ 0.00234 81 7 H 1S 0.52520 82 2S 0.27208 83 3PX 0.00350 84 3PY 0.00736 85 3PZ 0.00234 86 8 H 1S 0.52692 87 2S 0.26962 88 3PX 0.00909 89 3PY 0.00177 90 3PZ 0.00198 91 9 H 1S 0.52520 92 2S 0.27208 93 3PX 0.00350 94 3PY 0.00736 95 3PZ 0.00234 96 10 H 1S 0.52516 97 2S 0.25050 98 3PX 0.00368 99 3PY 0.00690 100 3PZ 0.00234 101 11 H 1S 0.50274 102 2S 0.13003 103 3PX 0.01615 104 3PY 0.00339 105 3PZ 0.00564 106 12 N 1S 1.99167 107 2S 0.78055 108 2PX 0.84858 109 2PY 0.84462 110 2PZ 0.85528 111 3S 0.89280 112 3PX 0.38787 113 3PY 0.29383 114 3PZ 0.57951 115 4XX -0.00192 116 4YY 0.00441 117 4ZZ -0.02552 118 4XY 0.00970 119 4XZ 0.00179 120 4YZ 0.00943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.712183 0.544370 -0.034422 -0.035865 -0.053536 0.382042 2 C 0.544370 4.781444 0.514061 -0.018861 -0.035865 -0.024918 3 C -0.034422 0.514061 4.757777 0.514059 -0.034422 0.003233 4 C -0.035865 -0.018861 0.514059 4.781444 0.544373 0.000146 5 C -0.053536 -0.035865 -0.034422 0.544373 4.712183 0.003086 6 H 0.382042 -0.024918 0.003233 0.000146 0.003086 0.473724 7 H -0.034452 0.384663 -0.026777 0.003884 0.000292 -0.003077 8 H 0.004486 -0.034069 0.381148 -0.034069 0.004486 -0.000107 9 H 0.000292 0.003884 -0.026777 0.384663 -0.034452 0.000009 10 H 0.003086 0.000146 0.003233 -0.024917 0.382042 -0.000135 11 H -0.027770 0.003909 -0.000051 0.003909 -0.027770 -0.004808 12 N 0.360818 -0.013199 -0.042681 -0.013200 0.360816 -0.040620 7 8 9 10 11 12 1 C -0.034452 0.004486 0.000292 0.003086 -0.027770 0.360818 2 C 0.384663 -0.034069 0.003884 0.000146 0.003909 -0.013199 3 C -0.026777 0.381148 -0.026777 0.003233 -0.000051 -0.042681 4 C 0.003884 -0.034069 0.384663 -0.024917 0.003909 -0.013200 5 C 0.000292 0.004486 -0.034452 0.382042 -0.027770 0.360816 6 H -0.003077 -0.000107 0.000009 -0.000135 -0.004808 -0.040620 7 H 0.487327 -0.004567 -0.000109 0.000009 -0.000105 0.003384 8 H -0.004567 0.496743 -0.004567 -0.000107 0.000013 -0.000012 9 H -0.000109 -0.004567 0.487327 -0.003077 -0.000105 0.003384 10 H 0.000009 -0.000107 -0.003077 0.473724 -0.004808 -0.040621 11 H -0.000105 0.000013 -0.000105 -0.004808 0.358365 0.357177 12 N 0.003384 -0.000012 0.003384 -0.040621 0.357177 6.537353 Mulliken charges: 1 1 C 0.178769 2 C -0.105564 3 C -0.008381 4 C -0.105565 5 C 0.178768 6 H 0.211425 7 H 0.189528 8 H 0.190622 9 H 0.189528 10 H 0.211425 11 H 0.342044 12 N -0.472598 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390194 2 C 0.083964 3 C 0.182241 4 C 0.083963 5 C 0.390192 12 N -0.130554 Electronic spatial extent (au): = 1079.3930 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5477 Y= 9.8360 Z= -0.0030 Tot= 10.4563 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.8701 YY= -0.3848 ZZ= -35.4044 XY= -7.2651 XZ= 0.0080 YZ= -0.0157 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0164 YY= 16.5016 ZZ= -18.5180 XY= -7.2651 XZ= 0.0080 YZ= -0.0157 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4388 YYY= -84.8572 ZZZ= 0.0515 XYY= -10.5554 XXY= -30.4502 XXZ= 0.0001 XZZ= 10.5909 YZZ= -72.5006 YYZ= -0.0421 XYZ= 0.0204 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.0137 YYYY= -636.4188 ZZZZ= -34.0054 XXXY= 7.0405 XXXZ= -0.0026 YYYX= -3.9141 YYYZ= -0.0602 ZZZX= -0.0543 ZZZY= 0.1867 XXYY= -127.5590 XXZZ= -54.5669 YYZZ= -202.2255 XXYZ= 0.0070 YYXZ= 0.0446 ZZXY= 21.6878 N-N= 2.159885541051D+02 E-N=-9.985003715583D+02 KE= 2.461911075282D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.636900 21.955753 2 O -10.458073 15.881386 3 O -10.458062 15.880044 4 O -10.418065 15.880699 5 O -10.408223 15.879621 6 O -10.408209 15.881302 7 O -1.213994 1.925748 8 O -1.026306 1.624847 9 O -0.993206 1.710507 10 O -0.864059 1.613257 11 O -0.859820 1.633093 12 O -0.790092 1.277434 13 O -0.705949 1.536601 14 O -0.699528 1.384847 15 O -0.665891 1.246256 16 O -0.650855 1.253467 17 O -0.640619 1.272454 18 O -0.577391 1.412696 19 O -0.574327 1.435203 20 O -0.508471 1.240280 21 O -0.478861 1.170061 22 V -0.258412 1.578141 23 V -0.220343 1.413755 24 V -0.128168 1.051215 25 V -0.073164 1.755231 26 V -0.059801 1.099234 27 V -0.043430 1.025900 28 V -0.035311 1.470054 29 V -0.004986 1.370212 30 V 0.012046 1.303619 31 V 0.061310 1.531466 32 V 0.081738 1.730885 33 V 0.099297 1.591998 34 V 0.105213 1.609367 35 V 0.227920 1.389520 36 V 0.253600 1.890110 37 V 0.310508 1.989805 38 V 0.321550 2.108319 39 V 0.344875 2.347754 40 V 0.362233 2.140651 41 V 0.383796 1.979102 42 V 0.387825 2.139476 43 V 0.397544 2.044968 44 V 0.402575 2.231678 45 V 0.410217 2.004706 46 V 0.431194 2.384150 47 V 0.457042 2.143278 48 V 0.490043 2.277603 49 V 0.590521 2.572851 50 V 0.605665 2.748848 51 V 0.611280 2.490029 52 V 0.622638 2.473905 53 V 0.632019 2.557120 54 V 0.648834 2.414530 55 V 0.703536 2.649236 56 V 0.718893 2.443802 57 V 0.761268 2.395569 58 V 0.787713 2.633224 59 V 0.864839 2.103506 60 V 0.901770 2.262992 61 V 0.945435 2.190655 62 V 0.961212 2.311392 63 V 1.019037 2.410570 64 V 1.053064 2.375048 65 V 1.056158 2.390380 66 V 1.171288 2.512648 67 V 1.172852 2.514216 68 V 1.195788 2.565268 69 V 1.197209 2.560522 70 V 1.229332 2.504634 71 V 1.274441 2.701037 72 V 1.491926 2.802350 73 V 1.524147 2.923481 74 V 1.552899 3.146850 75 V 1.679567 3.315707 76 V 1.681474 3.307619 77 V 1.745836 3.336383 78 V 1.758024 3.034950 79 V 1.763794 3.217424 80 V 1.765290 3.038617 81 V 1.776703 3.354763 82 V 1.816924 2.999343 83 V 1.875891 3.521417 84 V 1.911546 3.632738 85 V 2.068775 3.530488 86 V 2.082323 3.568660 87 V 2.136373 3.542779 88 V 2.158602 3.273227 89 V 2.164694 3.581249 90 V 2.195998 3.328983 91 V 2.201736 3.533812 92 V 2.208105 3.340322 93 V 2.225224 3.616265 94 V 2.229231 3.865915 95 V 2.264281 4.057370 96 V 2.264787 3.995141 97 V 2.279226 3.955322 98 V 2.361758 3.925245 99 V 2.393819 3.605803 100 V 2.398214 3.621931 101 V 2.453128 3.968495 102 V 2.575836 3.863461 103 V 2.604132 4.211119 104 V 2.617346 4.348915 105 V 2.831522 4.509146 106 V 2.858103 4.519837 107 V 2.908137 5.107901 108 V 3.031175 5.214444 109 V 3.031777 4.841514 110 V 3.043192 4.924402 111 V 3.171942 5.103277 112 V 3.283336 5.580396 113 V 3.322081 5.441074 114 V 3.754435 6.116401 115 V 3.864148 10.122370 116 V 3.948365 10.123526 117 V 3.982373 10.170654 118 V 4.136677 9.764215 119 V 4.223115 9.848755 120 V 4.576012 9.877907 Total kinetic energy from orbitals= 2.461911075282D+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: Pyridine Storage needed: 43764 in NPA, 58119 in NBO ( 268434640 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99918 -10.32289 2 C 1 S Val( 2S) 0.95221 -0.40571 3 C 1 S Ryd( 3S) 0.00159 0.76053 4 C 1 S Ryd( 4S) 0.00008 3.79153 5 C 1 px Val( 2p) 1.07429 -0.26272 6 C 1 px Ryd( 3p) 0.00665 0.53561 7 C 1 py Val( 2p) 0.99143 -0.24983 8 C 1 py Ryd( 3p) 0.00563 0.70079 9 C 1 pz Val( 2p) 0.89272 -0.33293 10 C 1 pz Ryd( 3p) 0.00124 0.38493 11 C 1 dxy Ryd( 3d) 0.00123 2.34516 12 C 1 dxz Ryd( 3d) 0.00068 1.70627 13 C 1 dyz Ryd( 3d) 0.00081 1.69419 14 C 1 dx2y2 Ryd( 3d) 0.00083 2.23906 15 C 1 dz2 Ryd( 3d) 0.00043 2.12808 16 C 2 S Cor( 1S) 1.99912 -10.26443 17 C 2 S Val( 2S) 0.98865 -0.39722 18 C 2 S Ryd( 3S) 0.00068 0.97787 19 C 2 S Ryd( 4S) 0.00002 3.85855 20 C 2 px Val( 2p) 1.08636 -0.25538 21 C 2 px Ryd( 3p) 0.00477 0.60349 22 C 2 py Val( 2p) 1.19946 -0.26452 23 C 2 py Ryd( 3p) 0.00507 0.82184 24 C 2 pz Val( 2p) 0.95417 -0.31078 25 C 2 pz Ryd( 3p) 0.00024 0.42471 26 C 2 dxy Ryd( 3d) 0.00052 2.32733 27 C 2 dxz Ryd( 3d) 0.00040 1.72398 28 C 2 dyz Ryd( 3d) 0.00046 1.69915 29 C 2 dx2y2 Ryd( 3d) 0.00075 2.29247 30 C 2 dz2 Ryd( 3d) 0.00039 2.13839 31 C 3 S Cor( 1S) 1.99913 -10.27362 32 C 3 S Val( 2S) 0.99093 -0.39716 33 C 3 S Ryd( 3S) 0.00058 0.96775 34 C 3 S Ryd( 4S) 0.00003 3.85150 35 C 3 px Val( 2p) 1.22952 -0.26779 36 C 3 px Ryd( 3p) 0.00617 0.92304 37 C 3 py Val( 2p) 1.04572 -0.24039 38 C 3 py Ryd( 3p) 0.00423 0.50537 39 C 3 pz Val( 2p) 0.84322 -0.30726 40 C 3 pz Ryd( 3p) 0.00009 0.42494 41 C 3 dxy Ryd( 3d) 0.00070 2.23430 42 C 3 dxz Ryd( 3d) 0.00049 1.68094 43 C 3 dyz Ryd( 3d) 0.00046 1.72791 44 C 3 dx2y2 Ryd( 3d) 0.00074 2.35897 45 C 3 dz2 Ryd( 3d) 0.00038 2.13863 46 C 4 S Cor( 1S) 1.99912 -10.26443 47 C 4 S Val( 2S) 0.98865 -0.39722 48 C 4 S Ryd( 3S) 0.00068 0.97787 49 C 4 S Ryd( 4S) 0.00002 3.85855 50 C 4 px Val( 2p) 1.08638 -0.25538 51 C 4 px Ryd( 3p) 0.00477 0.60353 52 C 4 py Val( 2p) 1.19944 -0.26452 53 C 4 py Ryd( 3p) 0.00507 0.82180 54 C 4 pz Val( 2p) 0.95416 -0.31078 55 C 4 pz Ryd( 3p) 0.00024 0.42471 56 C 4 dxy Ryd( 3d) 0.00052 2.32736 57 C 4 dxz Ryd( 3d) 0.00040 1.72398 58 C 4 dyz Ryd( 3d) 0.00046 1.69915 59 C 4 dx2y2 Ryd( 3d) 0.00075 2.29244 60 C 4 dz2 Ryd( 3d) 0.00039 2.13839 61 C 5 S Cor( 1S) 1.99918 -10.32289 62 C 5 S Val( 2S) 0.95221 -0.40571 63 C 5 S Ryd( 3S) 0.00159 0.76053 64 C 5 S Ryd( 4S) 0.00008 3.79153 65 C 5 px Val( 2p) 1.07425 -0.26271 66 C 5 px Ryd( 3p) 0.00665 0.53557 67 C 5 py Val( 2p) 0.99146 -0.24984 68 C 5 py Ryd( 3p) 0.00563 0.70083 69 C 5 pz Val( 2p) 0.89272 -0.33293 70 C 5 pz Ryd( 3p) 0.00124 0.38493 71 C 5 dxy Ryd( 3d) 0.00123 2.34513 72 C 5 dxz Ryd( 3d) 0.00068 1.70628 73 C 5 dyz Ryd( 3d) 0.00081 1.69418 74 C 5 dx2y2 Ryd( 3d) 0.00083 2.23908 75 C 5 dz2 Ryd( 3d) 0.00043 2.12808 76 H 6 S Val( 1S) 0.71397 -0.09384 77 H 6 S Ryd( 2S) 0.00053 0.36561 78 H 6 px Ryd( 2p) 0.00015 2.46351 79 H 6 py Ryd( 2p) 0.00034 2.67533 80 H 6 pz Ryd( 2p) 0.00008 2.02041 81 H 7 S Val( 1S) 0.70178 -0.06343 82 H 7 S Ryd( 2S) 0.00048 0.39264 83 H 7 px Ryd( 2p) 0.00014 2.45257 84 H 7 py Ryd( 2p) 0.00033 2.72964 85 H 7 pz Ryd( 2p) 0.00008 2.04666 86 H 8 S Val( 1S) 0.70719 -0.06366 87 H 8 S Ryd( 2S) 0.00057 0.39415 88 H 8 px Ryd( 2p) 0.00044 2.84061 89 H 8 py Ryd( 2p) 0.00005 2.34669 90 H 8 pz Ryd( 2p) 0.00006 2.04417 91 H 9 S Val( 1S) 0.70178 -0.06343 92 H 9 S Ryd( 2S) 0.00048 0.39264 93 H 9 px Ryd( 2p) 0.00014 2.45262 94 H 9 py Ryd( 2p) 0.00033 2.72959 95 H 9 pz Ryd( 2p) 0.00008 2.04666 96 H 10 S Val( 1S) 0.71397 -0.09384 97 H 10 S Ryd( 2S) 0.00053 0.36561 98 H 10 px Ryd( 2p) 0.00015 2.46347 99 H 10 py Ryd( 2p) 0.00034 2.67537 100 H 10 pz Ryd( 2p) 0.00008 2.02041 101 H 11 S Val( 1S) 0.51476 -0.05934 102 H 11 S Ryd( 2S) 0.00143 0.36252 103 H 11 px Ryd( 2p) 0.00062 2.82978 104 H 11 py Ryd( 2p) 0.00013 2.31335 105 H 11 pz Ryd( 2p) 0.00027 2.02723 106 N 12 S Cor( 1S) 1.99937 -14.46171 107 N 12 S Val( 2S) 1.25149 -0.77664 108 N 12 S Ryd( 3S) 0.00022 1.20549 109 N 12 S Ryd( 4S) 0.00002 3.75698 110 N 12 px Val( 2p) 1.44556 -0.49497 111 N 12 px Ryd( 3p) 0.00381 1.17302 112 N 12 py Val( 2p) 1.31859 -0.48421 113 N 12 py Ryd( 3p) 0.00179 0.84380 114 N 12 pz Val( 2p) 1.45193 -0.48744 115 N 12 pz Ryd( 3p) 0.00050 0.55153 116 N 12 dxy Ryd( 3d) 0.00052 2.31723 117 N 12 dxz Ryd( 3d) 0.00030 1.64977 118 N 12 dyz Ryd( 3d) 0.00089 1.70890 119 N 12 dx2y2 Ryd( 3d) 0.00072 2.47587 120 N 12 dz2 Ryd( 3d) 0.00052 2.10534 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.07102 1.99918 3.91065 0.01916 5.92898 C 2 -0.24107 1.99912 4.22863 0.01331 6.24107 C 3 -0.12238 1.99913 4.10938 0.01386 6.12238 C 4 -0.24107 1.99912 4.22863 0.01331 6.24107 C 5 0.07101 1.99918 3.91065 0.01916 5.92899 H 6 0.28493 0.00000 0.71397 0.00110 0.71507 H 7 0.29720 0.00000 0.70178 0.00103 0.70280 H 8 0.29169 0.00000 0.70719 0.00113 0.70831 H 9 0.29720 0.00000 0.70178 0.00103 0.70280 H 10 0.28493 0.00000 0.71397 0.00110 0.71507 H 11 0.48278 0.00000 0.51476 0.00246 0.51722 N 12 -0.47623 1.99937 5.46756 0.00929 7.47623 ======================================================================= * Total * 1.00000 11.99510 29.90895 0.09595 42.00000 Natural Population -------------------------------------------------------- Core 11.99510 ( 99.9592% of 12) Valence 29.90895 ( 99.6965% of 30) Natural Minimal Basis 41.90405 ( 99.7716% of 42) Natural Rydberg Basis 0.09595 ( 0.2284% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 2.96)3p( 0.01) C 2 [core]2S( 0.99)2p( 3.24)3p( 0.01) C 3 [core]2S( 0.99)2p( 3.12)3p( 0.01) C 4 [core]2S( 0.99)2p( 3.24)3p( 0.01) C 5 [core]2S( 0.95)2p( 2.96)3p( 0.01) H 6 1S( 0.71) H 7 1S( 0.70) H 8 1S( 0.71) H 9 1S( 0.70) H 10 1S( 0.71) H 11 1S( 0.51) N 12 [core]2S( 1.25)2p( 4.22)3p( 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 39.15214 2.84786 6 12 0 3 3 3 0.47 2(2) 1.90 39.15214 2.84786 6 12 0 3 3 3 0.47 3(1) 1.80 39.52447 2.47553 6 13 0 2 2 3 0.47 4(2) 1.80 39.52446 2.47554 6 13 0 2 2 3 0.47 5(1) 1.70 39.52447 2.47553 6 13 0 2 2 3 0.47 6(2) 1.70 39.52446 2.47554 6 13 0 2 2 3 0.47 7(1) 1.60 40.47150 1.52850 6 14 0 1 1 3 0.41 8(2) 1.60 40.47150 1.52850 6 14 0 1 1 3 0.41 9(1) 1.50 39.45935 2.54065 6 14 0 1 2 5 0.74 10(2) 1.50 40.77816 1.22184 6 15 0 0 0 3 0.47 11(3) 1.50 39.45935 2.54065 6 14 0 1 2 5 0.74 12(4) 1.50 40.77816 1.22184 6 15 0 0 0 3 0.47 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99512 ( 99.959% of 12) Valence Lewis 28.78304 ( 95.943% of 30) ================== ============================ Total Lewis 40.77816 ( 97.091% of 42) ----------------------------------------------------- Valence non-Lewis 1.16110 ( 2.765% of 42) Rydberg non-Lewis 0.06074 ( 0.145% of 42) ================== ============================ Total non-Lewis 1.22184 ( 2.909% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98297) BD ( 1) C 1 - C 2 ( 50.42%) 0.7100* C 1 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.04%) -0.0001 0.6204 -0.0024 0.0030 0.7831 0.0046 -0.0141 -0.0331 0.0003 0.0000 0.0053 0.0000 0.0000 0.0168 -0.0095 ( 49.58%) 0.7042* C 2 s( 33.48%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 0.5785 -0.0119 -0.0002 -0.8145 -0.0194 0.0007 -0.0320 -0.0003 0.0000 -0.0047 0.0000 0.0000 0.0179 -0.0119 2. (1.98154) BD ( 1) C 1 - H 6 ( 64.26%) 0.8016* C 1 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) 0.0004 -0.5780 -0.0180 0.0017 0.4694 -0.0193 0.6665 -0.0183 -0.0003 0.0000 -0.0164 0.0000 0.0000 0.0019 0.0092 ( 35.74%) 0.5978* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 -0.0128 -0.0209 0.0000 3. (1.98862) BD ( 1) C 1 - N 12 ( 36.68%) 0.6057* C 1 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0334 -0.0013 -0.4042 -0.0563 0.7417 0.0277 -0.0006 0.0000 -0.0252 0.0000 0.0000 -0.0185 -0.0179 ( 63.32%) 0.7957* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6046 -0.0037 0.0006 0.3659 -0.0187 -0.7069 -0.0132 0.0006 0.0000 -0.0107 0.0000 0.0000 -0.0059 -0.0115 4. (1.82446) BD ( 2) C 1 - N 12 ( 28.54%) 0.5343* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0000 0.9991 0.0132 0.0000 -0.0102 0.0394 0.0000 0.0000 ( 71.46%) 0.8453* N 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0000 0.9999 0.0036 0.0000 0.0128 -0.0077 0.0000 0.0000 5. (1.98249) BD ( 1) C 2 - C 3 ( 50.26%) 0.7089* C 2 s( 34.72%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5892 -0.0066 0.0009 0.4184 0.0371 0.6898 -0.0068 -0.0003 0.0000 0.0122 0.0000 0.0000 -0.0118 -0.0115 ( 49.74%) 0.7053* C 3 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 0.5869 -0.0086 0.0005 -0.3935 0.0234 -0.7063 -0.0290 0.0003 0.0000 0.0169 0.0000 0.0000 -0.0060 -0.0113 6. (1.54876) BD ( 2) C 2 - C 3 ( 54.28%) 0.7367* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0000 0.9997 -0.0080 0.0000 -0.0086 0.0228 0.0000 0.0000 ( 45.72%) 0.6762* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0000 0.9997 -0.0036 0.0000 -0.0241 -0.0101 0.0000 0.0000 7. (1.97822) BD ( 1) C 2 - H 7 ( 64.83%) 0.8052* C 2 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) 0.0003 -0.5636 -0.0138 0.0005 -0.3989 0.0072 0.7228 -0.0181 -0.0006 0.0000 0.0110 0.0000 0.0000 0.0085 0.0099 ( 35.17%) 0.5930* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0016 0.0116 -0.0208 0.0000 8. (1.98249) BD ( 1) C 3 - C 4 ( 49.74%) 0.7053* C 3 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 0.5869 -0.0086 0.0005 -0.3934 0.0234 0.7063 0.0290 -0.0006 0.0000 -0.0169 0.0000 0.0000 -0.0060 -0.0113 ( 50.26%) 0.7089* C 4 s( 34.72%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5892 -0.0066 0.0009 0.4183 0.0371 -0.6899 0.0067 0.0006 0.0000 -0.0122 0.0000 0.0000 -0.0118 -0.0115 9. (1.98140) BD ( 1) C 3 - H 8 ( 64.63%) 0.8040* C 3 s( 31.07%)p 2.22( 68.90%)d 0.00( 0.03%) -0.0003 0.5572 0.0131 -0.0007 0.8298 -0.0199 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0153 -0.0101 ( 35.37%) 0.5947* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 -0.0242 0.0000 0.0000 10. (1.98297) BD ( 1) C 4 - C 5 ( 49.58%) 0.7042* C 4 s( 33.48%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 0.5785 -0.0119 -0.0002 -0.8145 -0.0194 -0.0006 0.0320 -0.0003 0.0000 0.0047 0.0000 0.0000 0.0179 -0.0119 ( 50.42%) 0.7100* C 5 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.04%) -0.0001 0.6204 -0.0024 0.0030 0.7831 0.0046 0.0141 0.0331 0.0002 0.0000 -0.0053 0.0000 0.0000 0.0168 -0.0095 11. (1.61444) BD ( 2) C 4 - C 5 ( 52.23%) 0.7227* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0000 0.9997 -0.0068 0.0000 -0.0191 -0.0159 0.0000 0.0000 ( 47.77%) 0.6912* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0000 0.9995 -0.0175 0.0000 0.0196 -0.0153 0.0000 0.0000 12. (1.97822) BD ( 1) C 4 - H 9 ( 64.83%) 0.8052* C 4 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) -0.0003 0.5636 0.0138 -0.0005 0.3990 -0.0072 0.7227 -0.0181 -0.0003 0.0000 0.0110 0.0000 0.0000 -0.0085 -0.0099 ( 35.17%) 0.5930* H 9 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 -0.0116 -0.0208 0.0000 13. (1.98154) BD ( 1) C 5 - H 10 ( 64.26%) 0.8016* C 5 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) -0.0004 0.5780 0.0180 -0.0017 -0.4694 0.0193 0.6665 -0.0183 -0.0006 0.0000 -0.0164 0.0000 0.0000 -0.0019 -0.0092 ( 35.74%) 0.5978* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0128 -0.0209 0.0000 14. (1.98862) BD ( 1) C 5 - N 12 ( 36.68%) 0.6057* C 5 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0334 -0.0013 -0.4043 -0.0563 -0.7416 -0.0277 0.0003 0.0000 0.0252 0.0000 0.0000 -0.0185 -0.0179 ( 63.32%) 0.7957* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6046 -0.0037 0.0006 0.3660 -0.0187 0.7069 0.0132 -0.0003 0.0000 0.0107 0.0000 0.0000 -0.0059 -0.0115 15. (1.98630) BD ( 1) H 11 - N 12 ( 25.41%) 0.5041* H 11 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0064 -0.0342 0.0000 0.0000 ( 74.59%) 0.8637* N 12 s( 26.82%)p 2.73( 73.15%)d 0.00( 0.02%) 0.0002 -0.5178 -0.0066 0.0013 0.8553 -0.0091 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0115 0.0106 16. (1.99918) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99913) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99914) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99913) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99918) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99937) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 22. (0.00574) RY*( 1) C 1 s( 0.04%)p99.99( 91.67%)d99.99( 8.29%) 0.0000 -0.0087 0.0182 0.0048 -0.0160 -0.7469 -0.0406 -0.5974 0.0000 0.0001 -0.2478 0.0002 0.0000 0.1461 0.0121 23. (0.00295) RY*( 2) C 1 s( 0.00%)p 1.00( 52.63%)d 0.90( 47.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0005 -0.0334 0.7247 -0.0005 -0.4968 0.4763 -0.0001 -0.0008 24. (0.00270) RY*( 3) C 1 s( 0.88%)p99.99( 97.05%)d 2.34( 2.06%) 0.0000 0.0152 0.0918 -0.0129 -0.0439 0.6333 0.0409 -0.7522 0.0000 0.0007 -0.1246 0.0000 0.0000 -0.0563 0.0440 25. (0.00044) RY*( 4) C 1 s( 86.32%)p 0.01( 0.53%)d 0.15( 13.15%) 0.0000 0.0091 0.9286 0.0301 -0.0077 -0.0579 0.0431 0.0074 0.0000 0.0000 0.3163 -0.0002 0.0003 0.1588 0.0787 26. (0.00036) RY*( 5) C 1 s( 0.00%)p 1.00( 37.87%)d 1.64( 62.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0004 0.0047 0.6154 0.0005 0.7784 -0.1239 -0.0002 0.0006 27. (0.00020) RY*( 6) C 1 s( 9.08%)p 0.17( 1.53%)d 9.84( 89.39%) 0.0000 -0.0014 0.2756 0.1218 0.0252 -0.0929 -0.0186 0.0756 0.0000 -0.0001 -0.3881 0.0000 -0.0007 -0.8595 -0.0666 28. (0.00007) RY*( 7) C 1 s( 79.29%)p 0.02( 1.30%)d 0.24( 19.41%) 29. (0.00002) RY*( 8) C 1 s( 19.26%)p 0.39( 7.58%)d 3.80( 73.16%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 31. (0.00001) RY*(10) C 1 s( 5.06%)p 0.12( 0.60%)d18.65( 94.34%) 32. (0.00470) RY*( 1) C 2 s( 0.82%)p99.99( 93.00%)d 7.57( 6.18%) 0.0000 -0.0121 0.0895 0.0030 0.0091 0.5677 -0.0329 -0.7788 0.0000 0.0007 0.1934 -0.0001 0.0002 0.1551 0.0192 33. (0.00237) RY*( 2) C 2 s( 0.07%)p99.99( 99.16%)d10.32( 0.77%) 0.0000 -0.0020 0.0203 -0.0180 0.0387 -0.8039 0.0137 -0.5862 0.0000 0.0001 0.0491 -0.0001 0.0000 -0.0721 -0.0077 34. (0.00036) RY*( 3) C 2 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0064 0.0339 0.0003 0.8027 0.5954 -0.0006 -0.0002 35. (0.00023) RY*( 4) C 2 s( 86.07%)p 0.00( 0.27%)d 0.16( 13.66%) 0.0000 0.0025 0.9252 0.0687 -0.0216 0.0231 0.0134 0.0385 0.0000 0.0000 -0.0446 -0.0001 -0.0002 -0.3670 0.0015 36. (0.00019) RY*( 5) C 2 s( 0.00%)p 1.00( 85.05%)d 0.18( 14.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 -0.0014 0.9222 -0.0003 -0.2547 0.2909 -0.0001 -0.0005 37. (0.00007) RY*( 6) C 2 s( 12.05%)p 0.14( 1.67%)d 7.16( 86.28%) 38. (0.00004) RY*( 7) C 2 s( 36.06%)p 0.03( 1.20%)d 1.74( 62.74%) 39. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 14.89%)d 5.72( 85.11%) 40. (0.00001) RY*( 9) C 2 s( 9.45%)p 0.50( 4.76%)d 9.08( 85.79%) 41. (0.00001) RY*(10) C 2 s( 55.50%)p 0.00( 0.05%)d 0.80( 44.45%) 42. (0.00524) RY*( 1) C 3 s( 1.26%)p72.53( 91.68%)d 5.58( 7.05%) 0.0000 -0.0145 0.1097 0.0199 0.0362 0.9568 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0001 -0.0001 -0.2641 0.0286 43. (0.00270) RY*( 2) C 3 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0382 0.9935 0.0000 -0.0006 0.1069 -0.0001 0.0000 0.0000 0.0000 44. (0.00055) RY*( 3) C 3 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0102 -0.0158 -0.0003 0.0080 0.9998 -0.0006 -0.0011 45. (0.00015) RY*( 4) C 3 s( 91.69%)p 0.00( 0.24%)d 0.09( 8.07%) 0.0000 0.0053 0.9530 0.0937 -0.0228 -0.0433 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0003 0.2561 0.1228 46. (0.00010) RY*( 5) C 3 s( 0.00%)p 1.00( 1.20%)d82.34( 98.80%) 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 78.74%)d 0.27( 21.26%) 48. (0.00005) RY*( 7) C 3 s( 55.91%)p 0.02( 1.03%)d 0.77( 43.06%) 49. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 21.29%)d 3.70( 78.71%) 50. (0.00001) RY*( 9) C 3 s( 30.06%)p 0.21( 6.18%)d 2.12( 63.77%) 51. (0.00001) RY*(10) C 3 s( 21.11%)p 0.04( 0.91%)d 3.69( 77.99%) 52. (0.00470) RY*( 1) C 4 s( 0.82%)p99.99( 93.00%)d 7.57( 6.18%) 0.0000 -0.0121 0.0895 0.0030 0.0091 0.5678 0.0329 0.7787 0.0000 -0.0003 -0.1934 0.0002 0.0001 0.1550 0.0192 53. (0.00237) RY*( 2) C 4 s( 0.07%)p99.99( 99.16%)d10.33( 0.77%) 0.0000 -0.0020 0.0203 -0.0180 0.0387 -0.8038 -0.0137 0.5863 0.0000 -0.0006 -0.0491 0.0000 -0.0001 -0.0721 -0.0077 54. (0.00036) RY*( 3) C 4 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0065 -0.0799 0.0007 0.8277 -0.5554 0.0001 0.0011 55. (0.00023) RY*( 4) C 4 s( 86.07%)p 0.00( 0.27%)d 0.16( 13.67%) 0.0000 0.0025 0.9252 0.0687 -0.0216 0.0231 -0.0134 -0.0385 0.0000 0.0001 0.0447 -0.0002 -0.0002 -0.3670 0.0015 56. (0.00020) RY*( 5) C 4 s( 0.00%)p 1.00( 84.53%)d 0.18( 15.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 -0.0025 0.9194 0.0000 -0.1541 -0.3619 0.0003 0.0003 57. (0.00007) RY*( 6) C 4 s( 12.05%)p 0.14( 1.67%)d 7.16( 86.28%) 58. (0.00004) RY*( 7) C 4 s( 36.06%)p 0.03( 1.20%)d 1.74( 62.74%) 59. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 14.89%)d 5.72( 85.11%) 60. (0.00001) RY*( 9) C 4 s( 9.45%)p 0.50( 4.76%)d 9.07( 85.79%) 61. (0.00001) RY*(10) C 4 s( 55.50%)p 0.00( 0.05%)d 0.80( 44.45%) 62. (0.00574) RY*( 1) C 5 s( 0.04%)p99.99( 91.67%)d99.99( 8.29%) 0.0000 -0.0087 0.0182 0.0048 -0.0160 -0.7469 0.0406 0.5975 0.0000 -0.0006 0.2477 -0.0001 0.0002 0.1461 0.0121 63. (0.00270) RY*( 2) C 5 s( 0.88%)p99.99( 97.05%)d 2.34( 2.06%) 0.0000 0.0152 0.0918 -0.0129 -0.0440 0.6334 -0.0409 0.7521 0.0000 -0.0003 0.1247 -0.0001 0.0001 -0.0563 0.0440 64. (0.00186) RY*( 3) C 5 s( 0.00%)p 1.00( 52.31%)d 0.91( 47.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0005 0.0151 0.7231 -0.0002 -0.4985 -0.4779 0.0005 0.0003 65. (0.00044) RY*( 4) C 5 s( 86.32%)p 0.01( 0.53%)d 0.15( 13.15%) 0.0000 0.0091 0.9286 0.0301 -0.0077 -0.0579 -0.0431 -0.0073 0.0000 -0.0001 -0.3163 0.0002 0.0001 0.1588 0.0787 66. (0.00038) RY*( 5) C 5 s( 0.00%)p 1.00( 38.08%)d 1.63( 61.92%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0004 -0.0025 0.6171 0.0004 0.7772 0.1229 -0.0003 0.0003 67. (0.00020) RY*( 6) C 5 s( 9.08%)p 0.17( 1.53%)d 9.85( 89.39%) 0.0000 -0.0014 0.2756 0.1218 0.0252 -0.0929 0.0186 -0.0756 0.0000 0.0000 0.3883 -0.0005 -0.0005 -0.8595 -0.0667 68. (0.00007) RY*( 7) C 5 s( 79.29%)p 0.02( 1.30%)d 0.24( 19.41%) 69. (0.00002) RY*( 8) C 5 s( 19.26%)p 0.39( 7.58%)d 3.80( 73.16%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 71. (0.00001) RY*(10) C 5 s( 5.06%)p 0.12( 0.60%)d18.65( 94.34%) 72. (0.00053) RY*( 1) H 6 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 -0.0252 -0.0681 0.0000 73. (0.00008) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 74. (0.00003) RY*( 3) H 6 s( 0.06%)p99.99( 99.94%) 75. (0.00001) RY*( 4) H 6 s( 0.53%)p99.99( 99.47%) 76. (0.00048) RY*( 1) H 7 s( 99.92%)p 0.00( 0.08%) -0.0011 0.9996 0.0272 -0.0059 0.0000 77. (0.00008) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 7 s( 0.05%)p99.99( 99.95%) 79. (0.00001) RY*( 4) H 7 s( 0.08%)p99.99( 99.92%) 80. (0.00058) RY*( 1) H 8 s( 99.90%)p 0.00( 0.10%) -0.0010 0.9995 0.0311 0.0000 0.0000 81. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 83. (0.00001) RY*( 4) H 8 s( 0.16%)p99.99( 99.84%) 84. (0.00048) RY*( 1) H 9 s( 99.92%)p 0.00( 0.08%) -0.0011 0.9996 0.0272 0.0059 0.0000 85. (0.00008) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 9 s( 0.05%)p99.99( 99.95%) 87. (0.00001) RY*( 4) H 9 s( 0.08%)p99.99( 99.92%) 88. (0.00053) RY*( 1) H 10 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 -0.0252 0.0681 -0.0001 89. (0.00008) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 90. (0.00003) RY*( 3) H 10 s( 0.06%)p99.99( 99.94%) 91. (0.00001) RY*( 4) H 10 s( 0.53%)p99.99( 99.47%) 92. (0.00145) RY*( 1) H 11 s(100.00%)p 0.00( 0.00%) 0.0066 1.0000 -0.0058 0.0000 0.0000 93. (0.00027) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0003 0.0006 1.0000 94. (0.00013) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 1.0000 -0.0006 95. (0.00001) RY*( 4) H 11 s( 0.12%)p99.99( 99.88%) 96. (0.00346) RY*( 1) N 12 s( 0.37%)p99.99( 86.65%)d34.78( 12.97%) 0.0000 0.0163 0.0583 0.0083 0.0255 0.9305 0.0000 0.0000 0.0000 0.0003 0.0000 0.0001 0.0002 0.3576 -0.0435 97. (0.00148) RY*( 2) N 12 s( 0.00%)p 1.00( 92.19%)d 0.08( 7.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0137 0.9600 0.0000 -0.0006 -0.2795 0.0002 -0.0001 0.0000 0.0000 98. (0.00098) RY*( 3) N 12 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 -0.0720 -0.0003 -0.0321 0.9969 -0.0006 -0.0011 99. (0.00061) RY*( 4) N 12 s( 0.00%)p 1.00( 82.82%)d 0.21( 17.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 -0.0079 0.9100 0.0002 0.4069 0.0789 -0.0002 0.0001 100. (0.00015) RY*( 5) N 12 s( 74.77%)p 0.02( 1.51%)d 0.32( 23.72%) 0.0000 0.0073 0.8455 0.1809 0.0072 -0.1226 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0006 0.2285 0.4301 101. (0.00012) RY*( 6) N 12 s( 0.00%)p 1.00( 7.84%)d11.76( 92.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.2792 0.0000 -0.0002 0.9600 -0.0006 0.0003 0.0001 0.0000 102. (0.00001) RY*( 7) N 12 s( 99.48%)p 0.00( 0.00%)d 0.01( 0.52%) 103. (0.00002) RY*( 8) N 12 s( 5.72%)p 1.99( 11.38%)d14.49( 82.90%) 104. (0.00002) RY*( 9) N 12 s( 19.72%)p 0.02( 0.46%)d 4.05( 79.82%) 105. (0.00000) RY*(10) N 12 s( 0.00%)p 1.00( 16.68%)d 5.00( 83.32%) 106. (0.01345) BD*( 1) C 1 - C 2 ( 49.58%) 0.7042* C 1 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.04%) 0.0001 -0.6204 0.0024 -0.0030 -0.7831 -0.0046 0.0141 0.0331 -0.0003 0.0000 -0.0053 0.0000 0.0000 -0.0168 0.0095 ( 50.42%) -0.7100* C 2 s( 33.48%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 -0.5785 0.0119 0.0002 0.8145 0.0194 -0.0007 0.0320 0.0003 0.0000 0.0047 0.0000 0.0000 -0.0179 0.0119 107. (0.00962) BD*( 1) C 1 - H 6 ( 35.74%) 0.5978* C 1 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) -0.0004 0.5780 0.0180 -0.0017 -0.4694 0.0193 -0.6665 0.0183 0.0003 0.0000 0.0164 0.0000 0.0000 -0.0019 -0.0092 ( 64.26%) -0.8016* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0128 0.0209 0.0000 108. (0.01981) BD*( 1) C 1 - N 12 ( 63.32%) 0.7957* C 1 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0334 -0.0013 -0.4042 -0.0563 0.7417 0.0277 -0.0006 0.0000 -0.0252 0.0000 0.0000 -0.0185 -0.0179 ( 36.68%) -0.6057* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6046 -0.0037 0.0006 0.3659 -0.0187 -0.7069 -0.0132 0.0006 0.0000 -0.0107 0.0000 0.0000 -0.0059 -0.0115 109. (0.51972) BD*( 2) C 1 - N 12 ( 71.46%) 0.8453* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0000 0.9991 0.0132 0.0000 -0.0102 0.0394 0.0000 0.0000 ( 28.54%) -0.5343* N 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0000 0.9999 0.0036 0.0000 0.0128 -0.0077 0.0000 0.0000 110. (0.01390) BD*( 1) C 2 - C 3 ( 49.74%) 0.7053* C 2 s( 34.72%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 -0.5892 0.0066 -0.0009 -0.4184 -0.0371 -0.6898 0.0068 0.0003 0.0000 -0.0122 0.0000 0.0000 0.0118 0.0115 ( 50.26%) -0.7089* C 3 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 -0.5869 0.0086 -0.0005 0.3935 -0.0234 0.7063 0.0290 -0.0003 0.0000 -0.0169 0.0000 0.0000 0.0060 0.0113 111. (0.24958) BD*( 2) C 2 - C 3 ( 45.72%) 0.6762* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0006 0.0000 -0.9997 0.0080 0.0000 0.0086 -0.0228 0.0000 0.0000 ( 54.28%) -0.7367* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0006 0.0000 -0.9997 0.0036 0.0000 0.0241 0.0101 0.0000 0.0000 112. (0.00994) BD*( 1) C 2 - H 7 ( 35.17%) 0.5930* C 2 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) -0.0003 0.5636 0.0138 -0.0005 0.3989 -0.0072 -0.7228 0.0181 0.0006 0.0000 -0.0110 0.0000 0.0000 -0.0085 -0.0099 ( 64.83%) -0.8052* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 -0.0116 0.0208 0.0000 113. (0.01390) BD*( 1) C 3 - C 4 ( 50.26%) 0.7089* C 3 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 0.5869 -0.0086 0.0005 -0.3934 0.0234 0.7063 0.0290 -0.0006 0.0000 -0.0169 0.0000 0.0000 -0.0060 -0.0113 ( 49.74%) -0.7053* C 4 s( 34.72%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5892 -0.0066 0.0009 0.4183 0.0371 -0.6899 0.0067 0.0006 0.0000 -0.0122 0.0000 0.0000 -0.0118 -0.0115 114. (0.01065) BD*( 1) C 3 - H 8 ( 35.37%) 0.5947* C 3 s( 31.07%)p 2.22( 68.90%)d 0.00( 0.03%) 0.0003 -0.5572 -0.0131 0.0007 -0.8298 0.0199 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0153 0.0101 ( 64.63%) -0.8040* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0242 0.0000 0.0000 115. (0.01345) BD*( 1) C 4 - C 5 ( 50.42%) 0.7100* C 4 s( 33.48%)p 1.99( 66.48%)d 0.00( 0.05%) 0.0000 0.5785 -0.0119 -0.0002 -0.8145 -0.0194 -0.0006 0.0320 -0.0003 0.0000 0.0047 0.0000 0.0000 0.0179 -0.0119 ( 49.58%) -0.7042* C 5 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.04%) -0.0001 0.6204 -0.0024 0.0030 0.7831 0.0046 0.0141 0.0331 0.0002 0.0000 -0.0053 0.0000 0.0000 0.0168 -0.0095 116. (0.23348) BD*( 2) C 4 - C 5 ( 47.77%) 0.6912* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0006 0.0000 -0.9997 0.0068 0.0000 0.0191 0.0159 0.0000 0.0000 ( 52.23%) -0.7227* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0006 0.0000 -0.9995 0.0175 0.0000 -0.0196 0.0153 0.0000 0.0000 117. (0.00994) BD*( 1) C 4 - H 9 ( 35.17%) 0.5930* C 4 s( 31.78%)p 2.15( 68.19%)d 0.00( 0.03%) 0.0003 -0.5636 -0.0138 0.0005 -0.3990 0.0072 -0.7227 0.0181 0.0003 0.0000 -0.0110 0.0000 0.0000 0.0085 0.0099 ( 64.83%) -0.8052* H 9 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0016 0.0116 0.0208 0.0000 118. (0.00962) BD*( 1) C 5 - H 10 ( 35.74%) 0.5978* C 5 s( 33.44%)p 1.99( 66.52%)d 0.00( 0.04%) 0.0004 -0.5780 -0.0180 0.0017 0.4694 -0.0193 -0.6665 0.0183 0.0006 0.0000 0.0164 0.0000 0.0000 0.0019 0.0092 ( 64.26%) -0.8016* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 -0.0128 0.0209 0.0000 119. (0.01981) BD*( 1) C 5 - N 12 ( 63.32%) 0.7957* C 5 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5293 -0.0334 -0.0013 -0.4043 -0.0563 -0.7416 -0.0277 0.0003 0.0000 0.0252 0.0000 0.0000 -0.0185 -0.0179 ( 36.68%) -0.6057* N 12 s( 36.56%)p 1.73( 63.41%)d 0.00( 0.03%) -0.0001 0.6046 -0.0037 0.0006 0.3660 -0.0187 0.7069 0.0132 -0.0003 0.0000 0.0107 0.0000 0.0000 -0.0059 -0.0115 120. (0.01423) BD*( 1) H 11 - N 12 ( 74.59%) 0.8637* H 11 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0064 -0.0342 0.0000 0.0000 ( 25.41%) -0.5041* N 12 s( 26.82%)p 2.73( 73.15%)d 0.00( 0.02%) 0.0002 -0.5178 -0.0066 0.0013 0.8553 -0.0091 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0115 0.0106 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 90.0 359.1 90.0 356.6 2.5 90.0 182.1 3.0 3. BD ( 1) C 1 - N 12 90.0 118.3 90.0 120.9 2.6 90.0 295.7 2.6 4. BD ( 2) C 1 - N 12 90.0 118.3 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 60.0 90.0 56.3 3.7 90.0 243.3 3.3 6. BD ( 2) C 2 - C 3 90.0 60.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 120.0 90.0 116.7 3.3 90.0 303.7 3.7 10. BD ( 1) C 4 - C 5 90.0 180.9 90.0 177.8 3.0 90.0 3.4 2.5 11. BD ( 2) C 4 - C 5 90.0 180.9 0.0 0.0 90.0 0.0 0.0 90.0 14. BD ( 1) C 5 - N 12 90.0 241.6 90.0 239.1 2.6 90.0 64.3 2.6 109. BD*( 2) C 1 - N 12 90.0 118.3 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 60.0 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 180.9 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 42. RY*( 1) C 3 0.84 2.01 0.037 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.43 1.44 0.041 1. BD ( 1) C 1 - C 2 / 96. RY*( 1) N 12 0.66 2.36 0.035 1. BD ( 1) C 1 - C 2 / 97. RY*( 2) N 12 1.06 1.94 0.041 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - H 6 1.27 1.21 0.035 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 1 - N 12 0.80 1.20 0.028 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 1.83 1.29 0.043 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 7 1.02 1.24 0.032 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 8 2.01 1.24 0.045 1. BD ( 1) C 1 - C 2 /120. BD*( 1) H 11 - N 12 2.64 1.17 0.050 2. BD ( 1) C 1 - H 6 / 32. RY*( 1) C 2 1.30 1.82 0.044 2. BD ( 1) C 1 - H 6 / 96. RY*( 1) N 12 0.96 2.18 0.041 2. BD ( 1) C 1 - H 6 /106. BD*( 1) C 1 - C 2 1.18 1.12 0.032 2. BD ( 1) C 1 - H 6 /110. BD*( 1) C 2 - C 3 3.31 1.12 0.054 2. BD ( 1) C 1 - H 6 /119. BD*( 1) C 5 - N 12 5.21 1.02 0.065 3. BD ( 1) C 1 - N 12 / 33. RY*( 2) C 2 1.33 1.58 0.041 3. BD ( 1) C 1 - N 12 / 62. RY*( 1) C 5 1.99 2.02 0.057 3. BD ( 1) C 1 - N 12 / 63. RY*( 2) C 5 0.97 1.51 0.034 3. BD ( 1) C 1 - N 12 /106. BD*( 1) C 1 - C 2 0.89 1.43 0.032 3. BD ( 1) C 1 - N 12 /112. BD*( 1) C 2 - H 7 1.47 1.38 0.040 3. BD ( 1) C 1 - N 12 /118. BD*( 1) C 5 - H 10 1.30 1.35 0.037 3. BD ( 1) C 1 - N 12 /119. BD*( 1) C 5 - N 12 2.10 1.33 0.047 3. BD ( 1) C 1 - N 12 /120. BD*( 1) H 11 - N 12 0.74 1.31 0.028 4. BD ( 2) C 1 - N 12 / 36. RY*( 5) C 2 0.72 1.15 0.027 4. BD ( 2) C 1 - N 12 / 64. RY*( 3) C 5 2.48 1.58 0.059 4. BD ( 2) C 1 - N 12 /111. BD*( 2) C 2 - C 3 6.98 0.40 0.048 4. BD ( 2) C 1 - N 12 /116. BD*( 2) C 4 - C 5 20.53 0.39 0.081 5. BD ( 1) C 2 - C 3 / 24. RY*( 3) C 1 1.68 1.35 0.043 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.99 1.97 0.040 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 1.11 1.42 0.036 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 1.78 1.27 0.043 5. BD ( 1) C 2 - C 3 /107. BD*( 1) C 1 - H 6 2.49 1.19 0.049 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 7 1.21 1.21 0.034 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 1.68 1.27 0.041 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 8 0.95 1.21 0.030 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - H 9 2.18 1.21 0.046 6. BD ( 2) C 2 - C 3 / 26. RY*( 5) C 1 1.49 1.64 0.050 6. BD ( 2) C 2 - C 3 / 56. RY*( 5) C 4 1.07 1.04 0.034 6. BD ( 2) C 2 - C 3 /109. BD*( 2) C 1 - N 12 47.08 0.20 0.089 6. BD ( 2) C 2 - C 3 /116. BD*( 2) C 4 - C 5 16.09 0.27 0.062 7. BD ( 1) C 2 - H 7 / 22. RY*( 1) C 1 1.00 1.67 0.037 7. BD ( 1) C 2 - H 7 / 42. RY*( 1) C 3 1.17 1.80 0.041 7. BD ( 1) C 2 - H 7 /106. BD*( 1) C 1 - C 2 0.87 1.09 0.027 7. BD ( 1) C 2 - H 7 /108. BD*( 1) C 1 - N 12 4.91 0.99 0.062 7. BD ( 1) C 2 - H 7 /110. BD*( 1) C 2 - C 3 0.97 1.08 0.029 7. BD ( 1) C 2 - H 7 /113. BD*( 1) C 3 - C 4 3.47 1.08 0.055 8. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.99 1.97 0.040 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.11 1.42 0.036 8. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.68 1.35 0.043 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 1.68 1.27 0.041 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 7 2.18 1.21 0.046 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 8 0.95 1.21 0.030 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 1.78 1.27 0.043 8. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 9 1.21 1.21 0.034 8. BD ( 1) C 3 - C 4 /118. BD*( 1) C 5 - H 10 2.49 1.19 0.049 9. BD ( 1) C 3 - H 8 / 32. RY*( 1) C 2 1.09 1.79 0.039 9. BD ( 1) C 3 - H 8 / 52. RY*( 1) C 4 1.09 1.79 0.039 9. BD ( 1) C 3 - H 8 /106. BD*( 1) C 1 - C 2 3.73 1.09 0.057 9. BD ( 1) C 3 - H 8 /110. BD*( 1) C 2 - C 3 0.75 1.08 0.026 9. BD ( 1) C 3 - H 8 /113. BD*( 1) C 3 - C 4 0.75 1.08 0.026 9. BD ( 1) C 3 - H 8 /115. BD*( 1) C 4 - C 5 3.73 1.09 0.057 10. BD ( 1) C 4 - C 5 / 42. RY*( 1) C 3 0.84 2.01 0.037 10. BD ( 1) C 4 - C 5 / 43. RY*( 2) C 3 1.43 1.44 0.041 10. BD ( 1) C 4 - C 5 / 96. RY*( 1) N 12 0.66 2.36 0.035 10. BD ( 1) C 4 - C 5 / 97. RY*( 2) N 12 1.06 1.94 0.041 10. BD ( 1) C 4 - C 5 /113. BD*( 1) C 3 - C 4 1.83 1.29 0.043 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 8 2.01 1.24 0.045 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 9 1.02 1.24 0.032 10. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - H 10 1.27 1.21 0.035 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - N 12 0.80 1.20 0.028 10. BD ( 1) C 4 - C 5 /120. BD*( 1) H 11 - N 12 2.64 1.17 0.050 11. BD ( 2) C 4 - C 5 / 47. RY*( 6) C 3 1.11 1.12 0.035 11. BD ( 2) C 4 - C 5 / 99. RY*( 4) N 12 1.21 1.17 0.037 11. BD ( 2) C 4 - C 5 /109. BD*( 2) C 1 - N 12 15.41 0.22 0.054 11. BD ( 2) C 4 - C 5 /111. BD*( 2) C 2 - C 3 20.71 0.30 0.073 11. BD ( 2) C 4 - C 5 /116. BD*( 2) C 4 - C 5 1.31 0.29 0.018 12. BD ( 1) C 4 - H 9 / 42. RY*( 1) C 3 1.17 1.80 0.041 12. BD ( 1) C 4 - H 9 / 62. RY*( 1) C 5 1.00 1.67 0.037 12. BD ( 1) C 4 - H 9 /110. BD*( 1) C 2 - C 3 3.47 1.08 0.055 12. BD ( 1) C 4 - H 9 /113. BD*( 1) C 3 - C 4 0.97 1.08 0.029 12. BD ( 1) C 4 - H 9 /115. BD*( 1) C 4 - C 5 0.87 1.09 0.027 12. BD ( 1) C 4 - H 9 /119. BD*( 1) C 5 - N 12 4.91 0.99 0.062 13. BD ( 1) C 5 - H 10 / 52. RY*( 1) C 4 1.30 1.82 0.044 13. BD ( 1) C 5 - H 10 / 96. RY*( 1) N 12 0.96 2.18 0.041 13. BD ( 1) C 5 - H 10 /108. BD*( 1) C 1 - N 12 5.21 1.02 0.065 13. BD ( 1) C 5 - H 10 /113. BD*( 1) C 3 - C 4 3.31 1.12 0.054 13. BD ( 1) C 5 - H 10 /115. BD*( 1) C 4 - C 5 1.18 1.12 0.032 14. BD ( 1) C 5 - N 12 / 22. RY*( 1) C 1 1.99 2.02 0.057 14. BD ( 1) C 5 - N 12 / 24. RY*( 3) C 1 0.97 1.51 0.034 14. BD ( 1) C 5 - N 12 / 53. RY*( 2) C 4 1.33 1.58 0.041 14. BD ( 1) C 5 - N 12 /107. BD*( 1) C 1 - H 6 1.30 1.35 0.037 14. BD ( 1) C 5 - N 12 /108. BD*( 1) C 1 - N 12 2.10 1.33 0.047 14. BD ( 1) C 5 - N 12 /115. BD*( 1) C 4 - C 5 0.89 1.43 0.032 14. BD ( 1) C 5 - N 12 /117. BD*( 1) C 4 - H 9 1.47 1.38 0.040 14. BD ( 1) C 5 - N 12 /120. BD*( 1) H 11 - N 12 0.74 1.31 0.028 15. BD ( 1) H 11 - N 12 / 22. RY*( 1) C 1 1.25 1.85 0.043 15. BD ( 1) H 11 - N 12 / 62. RY*( 1) C 5 1.25 1.85 0.043 15. BD ( 1) H 11 - N 12 /106. BD*( 1) C 1 - C 2 2.95 1.26 0.054 15. BD ( 1) H 11 - N 12 /115. BD*( 1) C 4 - C 5 2.95 1.26 0.054 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.54 10.84 0.115 16. CR ( 1) C 1 / 72. RY*( 1) H 6 0.57 10.69 0.069 16. CR ( 1) C 1 / 97. RY*( 2) N 12 0.60 11.34 0.074 16. CR ( 1) C 1 /106. BD*( 1) C 1 - C 2 0.63 10.69 0.073 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.65 10.69 0.075 16. CR ( 1) C 1 /112. BD*( 1) C 2 - H 7 0.52 10.63 0.067 16. CR ( 1) C 1 /119. BD*( 1) C 5 - N 12 1.33 10.59 0.106 16. CR ( 1) C 1 /120. BD*( 1) H 11 - N 12 0.69 10.57 0.077 17. CR ( 1) C 2 / 22. RY*( 1) C 1 0.74 11.22 0.081 17. CR ( 1) C 2 / 24. RY*( 3) C 1 0.91 10.71 0.088 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.65 10.78 0.119 17. CR ( 1) C 2 / 76. RY*( 1) H 7 0.56 10.65 0.069 17. CR ( 1) C 2 /107. BD*( 1) C 1 - H 6 0.71 10.55 0.078 17. CR ( 1) C 2 /108. BD*( 1) C 1 - N 12 0.53 10.53 0.067 17. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.66 10.63 0.075 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 8 0.54 10.57 0.067 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.72 10.79 0.121 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.72 10.79 0.121 18. CR ( 1) C 3 / 80. RY*( 1) H 8 0.55 10.66 0.069 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.63 10.64 0.074 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 7 0.60 10.58 0.072 18. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.63 10.64 0.074 18. CR ( 1) C 3 /117. BD*( 1) C 4 - H 9 0.60 10.58 0.072 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.65 10.78 0.119 19. CR ( 1) C 4 / 62. RY*( 1) C 5 0.74 11.22 0.081 19. CR ( 1) C 4 / 63. RY*( 2) C 5 0.91 10.71 0.088 19. CR ( 1) C 4 / 84. RY*( 1) H 9 0.56 10.65 0.069 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.66 10.63 0.075 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 8 0.54 10.57 0.067 19. CR ( 1) C 4 /118. BD*( 1) C 5 - H 10 0.71 10.55 0.078 19. CR ( 1) C 4 /119. BD*( 1) C 5 - N 12 0.53 10.53 0.067 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.54 10.84 0.115 20. CR ( 1) C 5 / 88. RY*( 1) H 10 0.57 10.69 0.069 20. CR ( 1) C 5 / 97. RY*( 2) N 12 0.60 11.34 0.074 20. CR ( 1) C 5 /108. BD*( 1) C 1 - N 12 1.33 10.59 0.106 20. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.65 10.69 0.075 20. CR ( 1) C 5 /115. BD*( 1) C 4 - C 5 0.63 10.69 0.073 20. CR ( 1) C 5 /117. BD*( 1) C 4 - H 9 0.52 10.63 0.067 20. CR ( 1) C 5 /120. BD*( 1) H 11 - N 12 0.69 10.57 0.077 21. CR ( 1) N 12 / 24. RY*( 3) C 1 2.41 14.91 0.169 21. CR ( 1) N 12 / 63. RY*( 2) C 5 2.41 14.91 0.169 109. BD*( 2) C 1 - N 12 / 23. RY*( 2) C 1 3.76 1.25 0.120 109. BD*( 2) C 1 - N 12 / 36. RY*( 5) C 2 0.90 0.83 0.048 109. BD*( 2) C 1 - N 12 / 98. RY*( 3) N 12 0.88 1.95 0.072 109. BD*( 2) C 1 - N 12 / 99. RY*( 4) N 12 1.49 0.95 0.066 109. BD*( 2) C 1 - N 12 /111. BD*( 2) C 2 - C 3 50.23 0.08 0.090 109. BD*( 2) C 1 - N 12 /116. BD*( 2) C 4 - C 5 31.22 0.07 0.067 111. BD*( 2) C 2 - C 3 / 36. RY*( 5) C 2 1.45 0.75 0.083 111. BD*( 2) C 2 - C 3 / 47. RY*( 6) C 3 1.50 0.82 0.089 116. BD*( 2) C 4 - C 5 / 56. RY*( 5) C 4 1.46 0.77 0.087 116. BD*( 2) C 4 - C 5 / 66. RY*( 5) C 5 1.10 1.37 0.101 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6N) 1. BD ( 1) C 1 - C 2 1.98297 -0.92652 120(v),114(v),110(g),43(v) 107(g),97(v),112(g),42(v) 108(g),96(v) 2. BD ( 1) C 1 - H 6 1.98154 -0.75116 119(v),110(v),32(v),106(g) 96(v) 3. BD ( 1) C 1 - N 12 1.98862 -1.06555 119(g),62(v),112(v),33(v) 118(v),63(v),106(g),120(g) 4. BD ( 2) C 1 - N 12 1.82446 -0.56810 116(v),111(v),64(v),36(v) 5. BD ( 1) C 2 - C 3 1.98249 -0.90379 107(v),117(v),106(g),24(v) 113(g),112(g),53(v),52(v) 114(g) 6. BD ( 2) C 2 - C 3 1.54876 -0.44892 109(v),116(v),26(v),56(v) 7. BD ( 1) C 2 - H 7 1.97822 -0.71854 108(v),113(v),42(v),22(v) 110(g),106(g) 8. BD ( 1) C 3 - C 4 1.98249 -0.90379 118(v),112(v),115(g),63(v) 110(g),117(g),33(v),32(v) 114(g) 9. BD ( 1) C 3 - H 8 1.98140 -0.71803 106(v),115(v),32(v),52(v) 110(g),113(g) 10. BD ( 1) C 4 - C 5 1.98297 -0.92652 120(v),114(v),113(g),43(v) 118(g),97(v),117(g),42(v) 119(g),96(v) 11. BD ( 2) C 4 - C 5 1.61444 -0.46666 111(v),109(v),99(v),116(g) 47(v) 12. BD ( 1) C 4 - H 9 1.97822 -0.71854 119(v),110(v),42(v),62(v) 113(g),115(g) 13. BD ( 1) C 5 - H 10 1.98154 -0.75116 108(v),113(v),52(v),115(g) 96(v) 14. BD ( 1) C 5 - N 12 1.98862 -1.06555 108(g),22(v),117(v),53(v) 107(v),24(v),115(g),120(g) 15. BD ( 1) H 11 - N 12 1.98630 -0.89233 106(v),115(v),22(v),62(v) 16. CR ( 1) C 1 1.99918 -10.32334 33(v),119(v),120(v),110(v) 106(g),97(v),72(v),112(v) 17. CR ( 1) C 2 1.99913 -10.26481 43(v),24(v),22(v),107(v) 113(v),76(v),114(v),108(v) 18. CR ( 1) C 3 1.99914 -10.27395 33(v),53(v),106(v),115(v) 112(v),117(v),80(v) 19. CR ( 1) C 4 1.99913 -10.26481 43(v),63(v),62(v),118(v) 110(v),84(v),114(v),119(v) 20. CR ( 1) C 5 1.99918 -10.32334 53(v),108(v),120(v),113(v) 115(g),97(v),88(v),117(v) 21. CR ( 1) N 12 1.99937 -14.46221 24(v),63(v) 22. RY*( 1) C 1 0.00574 0.95558 23. RY*( 2) C 1 0.00295 1.00707 24. RY*( 3) C 1 0.00270 0.44756 25. RY*( 4) C 1 0.00044 0.92510 26. RY*( 5) C 1 0.00036 1.19564 27. RY*( 6) C 1 0.00020 2.04890 28. RY*( 7) C 1 0.00007 3.61314 29. RY*( 8) C 1 0.00002 2.35132 30. RY*( 9) C 1 0.00000 1.57807 31. RY*( 10) C 1 0.00001 2.12847 32. RY*( 1) C 2 0.00470 1.06715 33. RY*( 2) C 2 0.00237 0.51515 34. RY*( 3) C 2 0.00036 1.73013 35. RY*( 4) C 2 0.00023 1.06878 36. RY*( 5) C 2 0.00019 0.58184 37. RY*( 6) C 2 0.00007 2.11878 38. RY*( 7) C 2 0.00004 2.91375 39. RY*( 8) C 2 0.00000 1.53595 40. RY*( 9) C 2 0.00001 2.30975 41. RY*( 10) C 2 0.00001 3.00751 42. RY*( 1) C 3 0.00524 1.08092 43. RY*( 2) C 3 0.00270 0.51750 44. RY*( 3) C 3 0.00055 1.72734 45. RY*( 4) C 3 0.00015 0.92199 46. RY*( 5) C 3 0.00010 2.20844 47. RY*( 6) C 3 0.00010 0.65430 48. RY*( 7) C 3 0.00005 3.28378 49. RY*( 8) C 3 0.00000 1.45141 50. RY*( 9) C 3 0.00001 2.51655 51. RY*( 10) C 3 0.00001 2.43226 52. RY*( 1) C 4 0.00470 1.06715 53. RY*( 2) C 4 0.00237 0.51516 54. RY*( 3) C 4 0.00036 1.72459 55. RY*( 4) C 4 0.00023 1.06878 56. RY*( 5) C 4 0.00020 0.58723 57. RY*( 6) C 4 0.00007 2.11876 58. RY*( 7) C 4 0.00004 2.91377 59. RY*( 8) C 4 0.00000 1.53594 60. RY*( 9) C 4 0.00001 2.30979 61. RY*( 10) C 4 0.00001 3.00747 62. RY*( 1) C 5 0.00574 0.95558 63. RY*( 2) C 5 0.00270 0.44756 64. RY*( 3) C 5 0.00186 1.01626 65. RY*( 4) C 5 0.00044 0.92509 66. RY*( 5) C 5 0.00038 1.19201 67. RY*( 6) C 5 0.00020 2.04891 68. RY*( 7) C 5 0.00007 3.61315 69. RY*( 8) C 5 0.00002 2.35131 70. RY*( 9) C 5 0.00000 1.57807 71. RY*( 10) C 5 0.00001 2.12847 72. RY*( 1) H 6 0.00053 0.36215 73. RY*( 2) H 6 0.00008 2.02041 74. RY*( 3) H 6 0.00003 2.43330 75. RY*( 4) H 6 0.00001 2.70232 76. RY*( 1) H 7 0.00048 0.38907 77. RY*( 2) H 7 0.00008 2.04666 78. RY*( 3) H 7 0.00005 2.33958 79. RY*( 4) H 7 0.00001 2.83977 80. RY*( 1) H 8 0.00058 0.38834 81. RY*( 2) H 8 0.00006 2.04417 82. RY*( 3) H 8 0.00005 2.34669 83. RY*( 4) H 8 0.00001 2.83985 84. RY*( 1) H 9 0.00048 0.38907 85. RY*( 2) H 9 0.00008 2.04666 86. RY*( 3) H 9 0.00005 2.33958 87. RY*( 4) H 9 0.00001 2.83977 88. RY*( 1) H 10 0.00053 0.36215 89. RY*( 2) H 10 0.00008 2.02041 90. RY*( 3) H 10 0.00003 2.43330 91. RY*( 4) H 10 0.00001 2.70232 92. RY*( 1) H 11 0.00145 0.36021 93. RY*( 2) H 11 0.00027 2.02723 94. RY*( 3) H 11 0.00013 2.31335 95. RY*( 4) H 11 0.00001 2.81661 96. RY*( 1) N 12 0.00346 1.43258 97. RY*( 2) N 12 0.00148 1.01366 98. RY*( 3) N 12 0.00098 1.70241 99. RY*( 4) N 12 0.00061 0.70220 100. RY*( 5) N 12 0.00015 1.27939 101. RY*( 6) N 12 0.00012 2.14157 102. RY*( 7) N 12 0.00001 3.72950 103. RY*( 8) N 12 0.00002 2.13682 104. RY*( 9) N 12 0.00002 2.13580 105. RY*( 10) N 12 0.00000 1.50482 106. BD*( 1) C 1 - C 2 0.01345 0.36729 107. BD*( 1) C 1 - H 6 0.00962 0.28659 108. BD*( 1) C 1 - N 12 0.01981 0.26858 109. BD*( 2) C 1 - N 12 0.51972 -0.24689 111(v),116(v),23(g),99(g) 36(v),98(g) 110. BD*( 1) C 2 - C 3 0.01390 0.36489 111. BD*( 2) C 2 - C 3 0.24958 -0.16845 116(v),109(v),47(g),36(g) 112. BD*( 1) C 2 - H 7 0.00994 0.30950 113. BD*( 1) C 3 - C 4 0.01390 0.36488 114. BD*( 1) C 3 - H 8 0.01065 0.31011 115. BD*( 1) C 4 - C 5 0.01345 0.36730 116. BD*( 2) C 4 - C 5 0.23348 -0.17792 111(v),109(v),56(g),66(g) 117. BD*( 1) C 4 - H 9 0.00994 0.30950 118. BD*( 1) C 5 - H 10 0.00962 0.28659 119. BD*( 1) C 5 - N 12 0.01981 0.26858 120. BD*( 1) H 11 - N 12 0.01423 0.24501 ------------------------------- Total Lewis 40.77816 ( 97.0908%) Valence non-Lewis 1.16110 ( 2.7645%) Rydberg non-Lewis 0.06074 ( 0.1446%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001381 0.000001467 0.000000448 2 6 -0.000006239 -0.000004809 -0.000000065 3 6 0.000005463 0.000001959 -0.000000011 4 6 -0.000002947 0.000003244 -0.000000396 5 6 -0.000001761 -0.000004102 0.000001137 6 1 0.000000399 -0.000000092 0.000000032 7 1 0.000000864 0.000001070 -0.000000095 8 1 -0.000001001 -0.000000315 0.000000105 9 1 0.000000365 -0.000000839 -0.000000124 10 1 0.000000840 0.000000472 -0.000000133 11 1 0.000001324 -0.000000156 -0.000000118 12 7 0.000001312 0.000002102 -0.000000779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006239 RMS 0.000002069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003779 RMS 0.000000965 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02106 0.02147 0.02193 0.02212 0.02267 Eigenvalues --- 0.02310 0.02311 0.02317 0.02321 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35368 0.35571 Eigenvalues --- 0.35571 0.35606 0.35606 0.42879 0.43384 Eigenvalues --- 0.44840 0.46630 0.48407 0.52225 0.53979 RFO step: Lambda= 0.00000000D+00 EMin= 2.10556821D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61508 0.00000 0.00000 -0.00001 -0.00001 2.61507 R2 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R3 2.55570 0.00000 0.00000 0.00000 0.00000 2.55570 R4 2.64321 0.00000 0.00000 0.00001 0.00001 2.64322 R5 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R6 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R7 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R8 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R9 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R10 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R11 2.55571 0.00000 0.00000 -0.00001 -0.00001 2.55570 R12 1.92162 0.00000 0.00000 0.00000 0.00000 1.92161 A1 2.16318 0.00000 0.00000 0.00000 0.00000 2.16317 A2 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A3 2.03894 0.00000 0.00000 0.00000 0.00000 2.03894 A4 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A5 2.08471 0.00000 0.00000 0.00001 0.00001 2.08471 A6 2.12014 0.00000 0.00000 -0.00001 -0.00001 2.12013 A7 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A8 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A9 2.09385 0.00000 0.00000 0.00000 0.00000 2.09386 A10 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A11 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A12 2.08471 0.00000 0.00000 0.00001 0.00001 2.08472 A13 2.16318 0.00000 0.00000 -0.00001 -0.00001 2.16318 A14 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A15 2.03893 0.00000 0.00000 0.00001 0.00001 2.03894 A16 2.15208 0.00000 0.00000 0.00000 0.00000 2.15208 A17 2.06556 0.00000 0.00000 0.00000 0.00000 2.06555 A18 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D22 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000010 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-7.841968D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3838 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0832 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3524 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3987 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3987 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0852 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3838 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0835 -DE/DX = 0.0 ! ! R10 R(5,10) 1.0832 -DE/DX = 0.0 ! ! R11 R(5,12) 1.3524 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.9409 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.2365 -DE/DX = 0.0 ! ! A3 A(6,1,12) 116.8226 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.0801 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.4448 -DE/DX = 0.0 ! ! A6 A(3,2,7) 121.475 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0618 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.9693 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.9689 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.0802 -DE/DX = 0.0 ! ! A11 A(3,4,9) 121.4746 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.4452 -DE/DX = 0.0 ! ! A13 A(4,5,10) 123.9414 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.2364 -DE/DX = 0.0 ! ! A15 A(10,5,12) 116.8223 -DE/DX = 0.0 ! ! A16 A(1,12,5) 123.305 -DE/DX = 0.0 ! ! A17 A(1,12,11) 118.3476 -DE/DX = 0.0 ! ! A18 A(5,12,11) 118.3474 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) -180.0002 -DE/DX = 0.0 ! ! D5 D(2,1,12,5) 0.0005 -DE/DX = 0.0 ! ! D6 D(2,1,12,11) 180.0002 -DE/DX = 0.0 ! ! D7 D(6,1,12,5) 180.0003 -DE/DX = 0.0 ! ! D8 D(6,1,12,11) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -180.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0001 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -180.0001 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) -180.0002 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) -0.0001 -DE/DX = 0.0 ! ! D17 D(3,4,5,10) -180.0001 -DE/DX = 0.0 ! ! D18 D(3,4,5,12) 0.0004 -DE/DX = 0.0 ! ! D19 D(9,4,5,10) -0.0002 -DE/DX = 0.0 ! ! D20 D(9,4,5,12) 180.0004 -DE/DX = 0.0 ! ! D21 D(4,5,12,1) -0.0006 -DE/DX = 0.0 ! ! D22 D(4,5,12,11) -180.0004 -DE/DX = 0.0 ! ! D23 D(10,5,12,1) 179.9999 -DE/DX = 0.0 ! ! D24 D(10,5,12,11) 0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015782 0.857579 0.000043 2 6 0 0.367890 0.836038 0.000505 3 6 0 1.066662 2.047713 -0.000042 4 6 0 0.368011 3.259461 -0.001042 5 6 0 -1.015660 3.238063 -0.001480 6 1 0 -1.634510 -0.031568 0.000412 7 1 0 0.885787 -0.115711 0.001280 8 1 0 2.151905 2.047662 0.000309 9 1 0 0.886012 4.211155 -0.001481 10 1 0 -1.634303 4.127268 -0.002246 11 1 0 -2.674749 2.047904 -0.001247 12 7 0 -1.657874 2.047851 -0.000922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383840 0.000000 3 C 2.398539 1.398727 0.000000 4 C 2.771989 2.423424 1.398731 0.000000 5 C 2.380485 2.771992 2.398541 1.383836 0.000000 6 H 1.083239 2.182280 3.408774 3.852398 3.327682 7 H 2.136179 1.083534 2.170972 3.414658 3.855296 8 H 3.383865 2.156558 1.085243 2.156557 3.383863 9 H 3.855294 3.414654 2.170971 1.083534 2.136179 10 H 3.327678 3.852399 3.408778 2.182281 1.083239 11 H 2.041825 3.275099 3.741411 3.275097 2.041827 12 N 1.352417 2.360553 2.724536 2.360552 1.352421 6 7 8 9 10 6 H 0.000000 7 H 2.521702 0.000000 8 H 4.319738 2.506639 0.000000 9 H 4.934950 4.326867 2.506629 0.000000 10 H 4.158837 4.934951 4.319739 2.521711 0.000000 11 H 2.325146 4.166372 4.826654 4.166374 2.325142 12 N 2.079551 3.339344 3.809779 3.339346 2.079551 11 12 11 H 0.000000 12 N 1.016876 0.000000 Symmetry turned off by external request. Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7831683 5.6655266 2.8618715 1|1| IMPERIAL COLLEGE-CHWS-133|FOpt|RB3LYP|6-31G(d,p)|C5H6N1(1+)|WJ811 |19-Nov-2013|0||# opt=tight b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geo m=connectivity int=ultrafine scf=conver=9||Pyridine||1,1|C,-1.01578211 ,0.8575788,0.00004313|C,0.36789017,0.83603832,0.00050457|C,1.06666177, 2.04771281,-0.00004211|C,0.36801093,3.25946142,-0.00104227|C,-1.015659 87,3.23806323,-0.00147975|H,-1.6345103,-0.03156788,0.0004115|H,0.88578 736,-0.11571102,0.0012803|H,2.15190505,2.04766205,0.0003092|H,0.886011 69,4.21115468,-0.0014807|H,-1.63430324,4.12726845,-0.00224601|H,-2.674 74918,2.0479042,-0.00124735|N,-1.6578737,2.04785128,-0.00092152||Versi on=EM64W-G09RevD.01|HF=-248.6680609|RMSD=2.349e-010|RMSF=2.069e-006|Di pole=-0.7366302,0.0000343,-0.000236|Quadrupole=1.499107,12.2685709,-13 .7676779,-5.4014012,0.0059497,-0.0116367|PG=C01 [X(C5H6N1)]||@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 16:31:17 2013.