Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86674/Gau-8576.inp" -scrdir="/home/scan-user-1/run/86674/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 8577. 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: ES64L-G09RevD.01 24-Apr-2013 27-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6367392.cx1b/rwf ---------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ----------- N(CH3)4 NBO ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.63853 -1.38702 0. C -0.13568 -0.67539 1.23239 H -0.50379 0.35085 1.222 H -0.50527 -1.19606 2.11612 H 0.95454 -0.68138 1.22374 C -0.13561 -2.81014 0.00008 H -0.50405 -3.31491 0.8935 H -0.50456 -3.31519 -0.89297 H 0.95458 -2.79905 -0.00024 C -0.13559 -0.67548 -1.23241 H -0.50428 -1.19681 -2.11613 H -0.50452 0.35047 -1.22263 H 0.95464 -0.6806 -1.22316 C -2.14789 -1.38657 -0.00006 H -2.50002 -0.35475 0.0002 H -2.50077 -1.90207 -0.8936 H -2.50084 -1.90255 0.89317 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.638533 -1.387016 -0.000001 2 6 0 -0.135684 -0.675386 1.232389 3 1 0 -0.503793 0.350854 1.222001 4 1 0 -0.505271 -1.196061 2.116118 5 1 0 0.954539 -0.681380 1.223737 6 6 0 -0.135615 -2.810140 0.000076 7 1 0 -0.504046 -3.314908 0.893499 8 1 0 -0.504564 -3.315188 -0.892973 9 1 0 0.954584 -2.799055 -0.000242 10 6 0 -0.135587 -0.675482 -1.232406 11 1 0 -0.504282 -1.196805 -2.116125 12 1 0 -0.504520 0.350468 -1.222628 13 1 0 0.954636 -0.680602 -1.223164 14 6 0 -2.147893 -1.386574 -0.000060 15 1 0 -2.500019 -0.354745 0.000203 16 1 0 -2.500771 -1.902074 -0.893597 17 1 0 -2.500844 -1.902554 0.893171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509324 0.000000 3 H 2.128764 1.090312 0.000000 4 H 2.128892 1.090263 1.786726 0.000000 5 H 2.129163 1.090274 1.786685 1.786696 0.000000 6 C 1.509373 2.464907 3.408891 2.686918 2.686522 7 H 2.129130 2.686561 3.680452 2.446285 3.028531 8 H 2.129130 3.409075 4.232373 3.680398 3.680542 9 H 2.128820 2.686639 3.680036 3.029809 2.445950 10 C 1.509324 2.464795 2.685713 3.408853 2.687201 11 H 2.128894 3.408855 3.679448 4.232243 3.680829 12 H 2.128762 2.686173 2.444629 3.679534 3.029565 13 H 2.129164 2.686739 3.028159 3.680737 2.446901 14 C 1.509360 2.464489 2.686104 2.685650 3.408822 15 H 2.128547 2.685363 2.444500 3.027198 3.679361 16 H 2.128786 3.408551 3.679588 3.679519 4.232301 17 H 2.128788 2.686074 3.028893 2.444800 3.679703 6 7 8 9 10 6 C 0.000000 7 H 1.090292 0.000000 8 H 1.090291 1.786472 0.000000 9 H 1.090255 1.786751 1.786750 0.000000 10 C 2.464909 3.409077 2.686896 2.686311 0.000000 11 H 2.686461 3.680244 2.446149 3.028606 1.090263 12 H 3.408891 4.232372 3.680449 3.680041 1.090312 13 H 2.686986 3.680704 3.029742 2.446095 1.090274 14 C 2.464915 2.686848 2.686518 3.408881 2.464489 15 H 3.408720 3.680278 3.680194 4.231895 2.685654 16 H 2.686485 3.029311 2.445759 3.679965 2.685780 17 H 2.686194 2.445802 3.028363 3.679930 3.408551 11 12 13 14 15 11 H 0.000000 12 H 1.786727 0.000000 13 H 1.786697 1.786684 0.000000 14 C 2.686113 2.685640 3.408822 0.000000 15 H 3.028346 2.444312 3.679328 1.090258 0.000000 16 H 2.444985 3.027743 3.679735 1.090263 1.786927 17 H 3.679702 3.679405 4.232302 1.090262 1.786926 16 17 16 H 0.000000 17 H 1.786768 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000153 -0.000001 -0.000094 2 6 0 -0.521866 1.234602 -0.693859 3 1 0 -1.611380 1.228331 -0.652627 4 1 0 -0.133660 2.116700 -0.184083 5 1 0 -0.187167 1.225019 -1.731444 6 6 0 1.508688 -0.005626 -0.050078 7 1 0 1.882115 0.886224 0.453799 8 1 0 1.875454 -0.900236 0.453797 9 1 0 1.827129 -0.006811 -1.092791 10 6 0 -0.531088 -1.230176 -0.694725 11 1 0 -0.148693 -2.115516 -0.186178 12 1 0 -1.620498 -1.216282 -0.652613 13 1 0 -0.197154 -1.221862 -1.732567 14 6 0 -0.455778 0.001199 1.438758 15 1 0 -1.545757 0.005586 1.463069 16 1 0 -0.074199 -0.893950 1.930465 17 1 0 -0.066991 0.892803 1.931260 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6184059 4.6178897 4.6171053 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0936714384 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181267587 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64880 -10.41438 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19651 -0.92557 -0.92556 -0.92553 -0.80742 Alpha occ. eigenvalues -- -0.69900 -0.69896 -0.69892 -0.62246 -0.62245 Alpha occ. eigenvalues -- -0.58034 -0.58032 -0.58030 -0.57937 -0.57934 Alpha occ. eigenvalues -- -0.57931 Alpha virt. eigenvalues -- -0.13303 -0.06861 -0.06669 -0.06664 -0.06662 Alpha virt. eigenvalues -- -0.02632 -0.02631 -0.02629 -0.01169 -0.01163 Alpha virt. eigenvalues -- -0.00428 -0.00426 -0.00426 0.03881 0.03885 Alpha virt. eigenvalues -- 0.03885 0.29166 0.29169 0.29171 0.29682 Alpha virt. eigenvalues -- 0.29684 0.37135 0.44836 0.44841 0.44845 Alpha virt. eigenvalues -- 0.54820 0.54825 0.54829 0.62472 0.62473 Alpha virt. eigenvalues -- 0.62486 0.67846 0.67853 0.67856 0.67960 Alpha virt. eigenvalues -- 0.72998 0.73111 0.73114 0.73115 0.73818 Alpha virt. eigenvalues -- 0.73821 0.77905 0.77906 0.77912 1.03587 Alpha virt. eigenvalues -- 1.03589 1.27480 1.27498 1.27522 1.30290 Alpha virt. eigenvalues -- 1.30291 1.30292 1.58827 1.61884 1.61888 Alpha virt. eigenvalues -- 1.61890 1.63899 1.63909 1.69270 1.69286 Alpha virt. eigenvalues -- 1.69299 1.82208 1.82219 1.82223 1.83655 Alpha virt. eigenvalues -- 1.86834 1.86845 1.86854 1.90602 1.91297 Alpha virt. eigenvalues -- 1.91299 1.91312 1.92346 1.92357 2.10482 Alpha virt. eigenvalues -- 2.10492 2.10496 2.21805 2.21822 2.21823 Alpha virt. eigenvalues -- 2.40714 2.40716 2.44129 2.44134 2.44140 Alpha virt. eigenvalues -- 2.47221 2.47804 2.47832 2.47836 2.66379 Alpha virt. eigenvalues -- 2.66385 2.66392 2.71247 2.71258 2.75254 Alpha virt. eigenvalues -- 2.75255 2.75273 2.95954 3.03728 3.03729 Alpha virt. eigenvalues -- 3.03745 3.20500 3.20500 3.20505 3.23300 Alpha virt. eigenvalues -- 3.23310 3.23312 3.32429 3.32436 3.96338 Alpha virt. eigenvalues -- 4.31134 4.33168 4.33175 4.33178 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64880 -10.41438 -10.41437 -10.41437 -10.41435 1 1 N 1S 0.99272 -0.00001 0.00000 0.00000 -0.00006 2 2S 0.03465 0.00009 0.00000 -0.00002 0.00049 3 2PX 0.00000 -0.00001 0.00000 0.00002 0.00000 4 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 5 2PZ 0.00000 0.00002 0.00000 0.00001 0.00000 6 3S 0.00362 0.00019 0.00000 -0.00004 0.00107 7 3PX 0.00000 -0.00019 -0.00002 0.00065 0.00006 8 3PY 0.00000 0.00000 -0.00068 -0.00002 0.00000 9 3PZ 0.00000 0.00065 0.00000 0.00020 -0.00011 10 4XX -0.00835 0.00007 0.00001 -0.00031 -0.00027 11 4YY -0.00835 0.00013 -0.00001 0.00025 -0.00026 12 4ZZ -0.00835 -0.00033 0.00000 0.00009 -0.00018 13 4XY 0.00000 0.00000 -0.00021 0.00000 0.00000 14 4XZ 0.00000 0.00017 0.00000 0.00008 -0.00003 15 4YZ 0.00000 0.00000 -0.00027 -0.00001 0.00000 16 2 C 1S 0.00000 -0.20215 -0.68953 -0.43887 0.52639 17 2S -0.00003 -0.01038 -0.03491 -0.02219 0.02587 18 2PX 0.00009 -0.00001 -0.00017 -0.00026 0.00012 19 2PY -0.00022 0.00012 0.00057 0.00027 -0.00032 20 2PZ 0.00012 -0.00021 -0.00023 -0.00019 0.00020 21 3S -0.00017 0.00408 0.01203 0.00753 -0.00610 22 3PX -0.00002 -0.00041 -0.00003 0.00151 0.00024 23 3PY 0.00005 -0.00006 -0.00162 -0.00006 -0.00024 24 3PZ -0.00003 0.00152 0.00001 0.00046 -0.00011 25 4XX 0.00004 0.00169 0.00603 0.00396 -0.00482 26 4YY 0.00019 0.00172 0.00622 0.00384 -0.00482 27 4ZZ 0.00007 0.00185 0.00604 0.00386 -0.00485 28 4XY -0.00008 0.00001 -0.00003 -0.00009 -0.00001 29 4XZ 0.00005 0.00000 0.00002 0.00005 0.00000 30 4YZ -0.00011 -0.00009 -0.00004 -0.00005 0.00001 31 3 H 1S -0.00002 -0.00011 -0.00007 0.00013 -0.00013 32 2S -0.00004 -0.00093 -0.00205 -0.00045 0.00125 33 3PX -0.00003 0.00003 0.00012 0.00008 -0.00007 34 3PY 0.00004 0.00000 0.00009 0.00000 0.00001 35 3PZ -0.00002 -0.00010 0.00000 -0.00004 0.00001 36 4 H 1S -0.00002 -0.00011 0.00008 -0.00011 -0.00014 37 2S -0.00004 -0.00096 -0.00131 -0.00166 0.00121 38 3PX -0.00001 0.00003 -0.00007 -0.00010 0.00001 39 3PY 0.00005 0.00000 -0.00007 -0.00002 0.00006 40 3PZ -0.00001 -0.00009 -0.00009 -0.00003 0.00004 41 5 H 1S -0.00002 0.00012 -0.00006 -0.00003 -0.00018 42 2S -0.00004 0.00020 -0.00203 -0.00129 0.00101 43 3PX -0.00001 -0.00002 -0.00003 -0.00012 0.00001 44 3PY 0.00004 0.00000 0.00009 0.00000 0.00001 45 3PZ -0.00004 0.00004 0.00012 0.00004 -0.00007 46 6 C 1S 0.00000 -0.17564 -0.02164 0.79560 0.56721 47 2S -0.00003 -0.00903 -0.00110 0.04031 0.02794 48 2PX -0.00027 0.00017 0.00002 -0.00074 -0.00044 49 2PY 0.00000 0.00000 0.00015 0.00001 0.00000 50 2PZ 0.00001 -0.00015 0.00000 -0.00002 0.00004 51 3S -0.00017 0.00362 0.00039 -0.01399 -0.00681 52 3PX 0.00007 -0.00051 -0.00005 0.00158 -0.00016 53 3PY 0.00000 0.00000 -0.00157 -0.00005 0.00000 54 3PZ 0.00000 0.00149 -0.00001 0.00045 -0.00024 55 4XX 0.00027 0.00155 0.00020 -0.00715 -0.00519 56 4YY 0.00001 0.00146 0.00019 -0.00698 -0.00518 57 4ZZ 0.00001 0.00154 0.00019 -0.00695 -0.00520 58 4XY 0.00000 0.00000 0.00013 0.00000 0.00000 59 4XZ -0.00001 -0.00012 0.00000 -0.00003 0.00002 60 4YZ 0.00000 0.00000 0.00004 0.00000 0.00000 61 7 H 1S -0.00002 -0.00011 0.00014 0.00000 -0.00013 62 2S -0.00004 -0.00088 0.00066 0.00197 0.00133 63 3PX 0.00005 0.00003 -0.00002 -0.00002 0.00003 64 3PY 0.00001 0.00000 0.00002 0.00015 0.00006 65 3PZ 0.00001 -0.00010 -0.00005 0.00006 0.00005 66 8 H 1S -0.00002 -0.00011 -0.00014 -0.00001 -0.00013 67 2S -0.00004 -0.00088 -0.00077 0.00193 0.00133 68 3PX 0.00005 0.00003 0.00003 -0.00002 0.00003 69 3PY -0.00001 -0.00001 0.00003 -0.00015 -0.00006 70 3PZ 0.00001 -0.00010 0.00004 0.00006 0.00005 71 9 H 1S -0.00002 0.00012 0.00000 0.00008 -0.00017 72 2S -0.00004 0.00027 -0.00006 0.00234 0.00113 73 3PX 0.00005 -0.00001 0.00000 -0.00004 0.00003 74 3PY 0.00000 0.00000 0.00010 0.00000 0.00000 75 3PZ -0.00002 0.00004 0.00000 -0.00016 -0.00007 76 10 C 1S 0.00000 -0.20414 0.71432 -0.39941 0.52400 77 2S -0.00003 -0.01048 0.03616 -0.02019 0.02575 78 2PX 0.00009 -0.00001 0.00019 -0.00025 0.00012 79 2PY 0.00022 -0.00012 0.00059 -0.00024 0.00032 80 2PZ 0.00012 -0.00022 0.00024 -0.00018 0.00020 81 3S -0.00017 0.00412 -0.01245 0.00685 -0.00605 82 3PX -0.00002 -0.00041 -0.00007 0.00151 0.00024 83 3PY -0.00005 0.00007 -0.00162 -0.00004 0.00025 84 3PZ -0.00003 0.00152 -0.00004 0.00046 -0.00011 85 4XX 0.00004 0.00171 -0.00625 0.00361 -0.00480 86 4YY 0.00018 0.00174 -0.00643 0.00349 -0.00480 87 4ZZ 0.00007 0.00187 -0.00626 0.00352 -0.00483 88 4XY 0.00009 -0.00001 -0.00003 0.00009 0.00001 89 4XZ 0.00005 0.00000 -0.00002 0.00005 0.00000 90 4YZ 0.00011 0.00009 -0.00004 0.00004 -0.00001 91 11 H 1S -0.00002 -0.00011 -0.00008 -0.00011 -0.00014 92 2S -0.00004 -0.00096 0.00140 -0.00159 0.00120 93 3PX -0.00001 0.00003 0.00007 -0.00010 0.00001 94 3PY -0.00005 0.00000 -0.00007 0.00002 -0.00006 95 3PZ -0.00001 -0.00010 0.00010 -0.00003 0.00004 96 12 H 1S -0.00002 -0.00011 0.00006 0.00014 -0.00013 97 2S -0.00004 -0.00094 0.00208 -0.00033 0.00124 98 3PX -0.00003 0.00003 -0.00012 0.00008 -0.00007 99 3PY -0.00004 0.00000 0.00009 0.00000 -0.00001 100 3PZ -0.00002 -0.00010 0.00000 -0.00004 0.00001 101 13 H 1S -0.00002 0.00012 0.00006 -0.00003 -0.00018 102 2S -0.00004 0.00019 0.00210 -0.00117 0.00101 103 3PX -0.00001 -0.00002 0.00003 -0.00012 0.00001 104 3PY -0.00004 0.00000 0.00009 0.00001 -0.00001 105 3PZ -0.00004 0.00004 -0.00012 0.00003 -0.00007 106 14 C 1S 0.00000 0.93422 0.00281 -0.03266 0.33492 107 2S -0.00003 0.04716 0.00014 -0.00162 0.01618 108 2PX 0.00008 0.00025 0.00001 -0.00016 0.00006 109 2PY 0.00000 0.00000 0.00015 0.00000 0.00000 110 2PZ -0.00026 -0.00081 0.00000 -0.00002 -0.00021 111 3S -0.00017 -0.01574 -0.00004 0.00045 -0.00276 112 3PX -0.00002 -0.00044 -0.00005 0.00150 0.00023 113 3PY 0.00000 0.00000 -0.00158 -0.00005 0.00000 114 3PZ 0.00006 0.00150 -0.00001 0.00046 -0.00055 115 4XX 0.00004 -0.00824 -0.00003 0.00040 -0.00315 116 4YY 0.00001 -0.00823 -0.00002 0.00025 -0.00316 117 4ZZ 0.00025 -0.00840 -0.00002 0.00024 -0.00311 118 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 119 4XZ -0.00009 0.00006 0.00000 -0.00009 -0.00002 120 4YZ 0.00000 0.00000 0.00014 0.00000 0.00000 121 15 H 1S -0.00002 0.00000 0.00000 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-0.00006 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 131 17 H 1S -0.00040 -0.00526 0.00004 0.00004 0.00001 132 2S -0.00526 -0.01261 -0.00001 0.00014 0.00004 133 3PX 0.00008 0.00025 0.00000 0.00000 0.00000 134 3PY 0.00000 -0.00006 0.00000 0.00000 0.00000 135 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 126 127 128 129 130 126 16 H 1S 0.21392 127 2S 0.09195 0.10134 128 3PX 0.00000 0.00000 0.00016 129 3PY 0.00000 0.00000 0.00000 0.00037 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 131 17 H 1S -0.00040 -0.00527 0.00000 0.00009 0.00000 132 2S -0.00527 -0.01262 0.00000 0.00017 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00009 0.00017 0.00000 0.00001 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.21392 132 2S 0.09195 0.10134 133 3PX 0.00000 0.00000 0.00016 134 3PY 0.00000 0.00000 0.00000 0.00037 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 Gross orbital populations: 1 1 1 N 1S 1.99176 2 2S 0.77963 3 2PX 0.82473 4 2PY 0.82474 5 2PZ 0.82477 6 3S 0.88657 7 3PX 0.41421 8 3PY 0.41411 9 3PZ 0.41419 10 4XX -0.00209 11 4YY -0.00283 12 4ZZ -0.00271 13 4XY 0.00959 14 4XZ 0.00932 15 4YZ 0.01080 16 2 C 1S 1.99207 17 2S 0.69480 18 2PX 0.74116 19 2PY 0.62737 20 2PZ 0.72227 21 3S 0.60785 22 3PX 0.32187 23 3PY 0.18890 24 3PZ 0.29977 25 4XX -0.00680 26 4YY -0.00549 27 4ZZ -0.00775 28 4XY 0.00615 29 4XZ 0.00411 30 4YZ 0.00939 31 3 H 1S 0.52573 32 2S 0.28082 33 3PX 0.00812 34 3PY 0.00166 35 3PZ 0.00208 36 4 H 1S 0.52574 37 2S 0.28078 38 3PX 0.00272 39 3PY 0.00610 40 3PZ 0.00303 41 5 H 1S 0.52572 42 2S 0.28077 43 3PX 0.00257 44 3PY 0.00165 45 3PZ 0.00764 46 6 C 1S 1.99207 47 2S 0.69480 48 2PX 0.55903 49 2PY 0.76599 50 2PZ 0.76578 51 3S 0.60783 52 3PX 0.10910 53 3PY 0.35087 54 3PZ 0.35057 55 4XX -0.00087 56 4YY -0.00848 57 4ZZ -0.00820 58 4XY 0.00579 59 4XZ 0.00526 60 4YZ 0.00611 61 7 H 1S 0.52572 62 2S 0.28079 63 3PX 0.00243 64 3PY 0.00598 65 3PZ 0.00345 66 8 H 1S 0.52572 67 2S 0.28079 68 3PX 0.00240 69 3PY 0.00601 70 3PZ 0.00345 71 9 H 1S 0.52574 72 2S 0.28079 73 3PX 0.00219 74 3PY 0.00229 75 3PZ 0.00738 76 10 C 1S 1.99207 77 2S 0.69480 78 2PX 0.74028 79 2PY 0.62836 80 2PZ 0.72216 81 3S 0.60785 82 3PX 0.32084 83 3PY 0.19006 84 3PZ 0.29965 85 4XX -0.00679 86 4YY -0.00553 87 4ZZ -0.00775 88 4XY 0.00618 89 4XZ 0.00413 90 4YZ 0.00937 91 11 H 1S 0.52574 92 2S 0.28078 93 3PX 0.00270 94 3PY 0.00614 95 3PZ 0.00302 96 12 H 1S 0.52573 97 2S 0.28082 98 3PX 0.00813 99 3PY 0.00165 100 3PZ 0.00208 101 13 H 1S 0.52572 102 2S 0.28077 103 3PX 0.00256 104 3PY 0.00166 105 3PZ 0.00764 106 14 C 1S 1.99207 107 2S 0.69481 108 2PX 0.74707 109 2PY 0.76600 110 2PZ 0.57769 111 3S 0.60796 112 3PX 0.32873 113 3PY 0.35085 114 3PZ 0.13090 115 4XX -0.00686 116 4YY -0.00847 117 4ZZ -0.00306 118 4XY 0.00389 119 4XZ 0.00610 120 4YZ 0.00801 121 15 H 1S 0.52575 122 2S 0.28079 123 3PX 0.00810 124 3PY 0.00229 125 3PZ 0.00147 126 16 H 1S 0.52574 127 2S 0.28077 128 3PX 0.00275 129 3PY 0.00601 130 3PZ 0.00310 131 17 H 1S 0.52574 132 2S 0.28077 133 3PX 0.00277 134 3PY 0.00598 135 3PZ 0.00310 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780201 0.240702 -0.028860 -0.028849 -0.028824 0.240667 2 C 0.240702 4.928839 0.390102 0.390108 0.390097 -0.045920 3 H -0.028860 0.390102 0.499970 -0.023035 -0.023032 0.003864 4 H -0.028849 0.390108 -0.023035 0.499921 -0.023030 -0.002990 5 H -0.028824 0.390097 -0.023032 -0.023030 0.499871 -0.002987 6 C 0.240667 -0.045920 0.003864 -0.002990 -0.002987 4.928778 7 H -0.028829 -0.002986 0.000011 0.003152 -0.000389 0.390103 8 H -0.028829 0.003860 -0.000192 0.000010 0.000011 0.390104 9 H -0.028855 -0.002991 0.000010 -0.000388 0.003156 0.390101 10 C 0.240705 -0.045938 -0.002995 0.003863 -0.002985 -0.045920 11 H -0.028849 0.003863 0.000011 -0.000192 0.000010 -0.002987 12 H -0.028860 -0.002999 0.003163 0.000011 -0.000388 0.003864 13 H -0.028824 -0.002981 -0.000390 0.000010 0.003149 -0.002990 14 C 0.240681 -0.045956 -0.003001 -0.002993 0.003863 -0.045920 15 H -0.028871 -0.002994 0.003162 -0.000391 0.000011 0.003865 16 H -0.028862 0.003866 0.000011 0.000011 -0.000193 -0.002990 17 H -0.028862 -0.002997 -0.000389 0.003161 0.000010 -0.002987 7 8 9 10 11 12 1 N -0.028829 -0.028829 -0.028855 0.240705 -0.028849 -0.028860 2 C -0.002986 0.003860 -0.002991 -0.045938 0.003863 -0.002999 3 H 0.000011 -0.000192 0.000010 -0.002995 0.000011 0.003163 4 H 0.003152 0.000010 -0.000388 0.003863 -0.000192 0.000011 5 H -0.000389 0.000011 0.003156 -0.002985 0.000010 -0.000388 6 C 0.390103 0.390104 0.390101 -0.045920 -0.002987 0.003864 7 H 0.499915 -0.023057 -0.023026 0.003860 0.000010 -0.000192 8 H -0.023057 0.499915 -0.023026 -0.002991 0.003153 0.000010 9 H -0.023026 -0.023026 0.499924 -0.002987 -0.000389 0.000010 10 C 0.003860 -0.002991 -0.002987 4.928840 0.390108 0.390102 11 H 0.000010 0.003153 -0.000389 0.390108 0.499920 -0.023035 12 H -0.000192 0.000010 0.000010 0.390102 -0.023035 0.499970 13 H 0.000010 -0.000388 0.003155 0.390097 -0.023030 -0.023032 14 C -0.002993 -0.002989 0.003863 -0.045958 -0.002996 -0.002999 15 H 0.000010 0.000011 -0.000193 -0.002999 -0.000390 0.003164 16 H -0.000388 0.003156 0.000010 -0.002992 0.003160 -0.000390 17 H 0.003156 -0.000390 0.000010 0.003866 0.000011 0.000011 13 14 15 16 17 1 N -0.028824 0.240681 -0.028871 -0.028862 -0.028862 2 C -0.002981 -0.045956 -0.002994 0.003866 -0.002997 3 H -0.000390 -0.003001 0.003162 0.000011 -0.000389 4 H 0.000010 -0.002993 -0.000391 0.000011 0.003161 5 H 0.003149 0.003863 0.000011 -0.000193 0.000010 6 C -0.002990 -0.045920 0.003865 -0.002990 -0.002987 7 H 0.000010 -0.002993 0.000010 -0.000388 0.003156 8 H -0.000388 -0.002989 0.000011 0.003156 -0.000390 9 H 0.003155 0.003863 -0.000193 0.000010 0.000010 10 C 0.390097 -0.045958 -0.002999 -0.002992 0.003866 11 H -0.023030 -0.002996 -0.000390 0.003160 0.000011 12 H -0.023032 -0.002999 0.003164 -0.000390 0.000011 13 H 0.499871 0.003863 0.000011 0.000011 -0.000193 14 C 0.003863 4.928889 0.390117 0.390109 0.390110 15 H 0.000011 0.390117 0.499923 -0.023014 -0.023015 16 H 0.000011 0.390109 -0.023014 0.499891 -0.023031 17 H -0.000193 0.390110 -0.023015 -0.023031 0.499891 Mulliken charges: 1 1 N -0.396782 2 C -0.195674 3 H 0.181592 4 H 0.181623 5 H 0.181649 6 C -0.195654 7 H 0.181632 8 H 0.181632 9 H 0.181614 10 C -0.195675 11 H 0.181624 12 H 0.181591 13 H 0.181649 14 C -0.195690 15 H 0.181594 16 H 0.181637 17 H 0.181638 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.396782 2 C 0.349190 6 C 0.349224 10 C 0.349189 14 C 0.349179 Electronic spatial extent (au): = 447.0991 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0000 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8375 YY= -25.8394 ZZ= -25.8410 XY= 0.0000 XZ= 0.0019 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0018 YY= -0.0001 ZZ= -0.0017 XY= 0.0000 XZ= 0.0019 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1376 YYY= 0.0076 ZZZ= 0.8497 XYY= -0.5937 XXY= -0.0091 XXZ= -0.0732 XZZ= -0.5334 YZZ= 0.0014 YYZ= -0.7834 XYZ= -0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.3890 YYYY= -171.5286 ZZZZ= -170.9064 XXXY= -0.0435 XXXZ= -0.4282 YYYX= 0.0267 YYYZ= -0.0505 ZZZX= -4.1610 ZZZY= 0.0148 XXYY= -60.0755 XXZZ= -60.6402 YYZZ= -57.4617 XXYZ= 0.0357 YYXZ= 4.6068 ZZXY= 0.0168 N-N= 2.130936714384D+02 E-N=-9.116470239822D+02 KE= 2.120109557395D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648795 21.960525 2 O -10.414377 15.884763 3 O -10.414369 15.884885 4 O -10.414368 15.884879 5 O -10.414351 15.881084 6 O -1.196507 1.779515 7 O -0.925572 1.425082 8 O -0.925559 1.425145 9 O -0.925534 1.425176 10 O -0.807423 1.477354 11 O -0.698995 1.209730 12 O -0.698956 1.209921 13 O -0.698922 1.209918 14 O -0.622464 1.005161 15 O -0.622451 1.005111 16 O -0.580340 1.123480 17 O -0.580317 1.123468 18 O -0.580303 1.123507 19 O -0.579373 1.322294 20 O -0.579341 1.322136 21 O -0.579307 1.322344 22 V -0.133027 1.097280 23 V -0.068607 1.894390 24 V -0.066692 1.236005 25 V -0.066643 1.236373 26 V -0.066617 1.237166 27 V -0.026324 1.422899 28 V -0.026307 1.422564 29 V -0.026289 1.422814 30 V -0.011688 0.925652 31 V -0.011633 0.925660 32 V -0.004280 1.251019 33 V -0.004264 1.251778 34 V -0.004262 1.251865 35 V 0.038813 1.082566 36 V 0.038850 1.082550 37 V 0.038854 1.082519 38 V 0.291657 1.860838 39 V 0.291686 1.860988 40 V 0.291709 1.861125 41 V 0.296818 1.612267 42 V 0.296836 1.612365 43 V 0.371355 2.562404 44 V 0.448361 1.799251 45 V 0.448410 1.799331 46 V 0.448446 1.799501 47 V 0.548204 2.690284 48 V 0.548252 2.690223 49 V 0.548295 2.690285 50 V 0.624719 2.184472 51 V 0.624732 2.184587 52 V 0.624858 2.186134 53 V 0.678463 2.038850 54 V 0.678533 2.038950 55 V 0.678557 2.037497 56 V 0.679602 2.465878 57 V 0.729984 2.008328 58 V 0.731113 2.542154 59 V 0.731144 2.542671 60 V 0.731152 2.542465 61 V 0.738178 2.409453 62 V 0.738206 2.409556 63 V 0.779046 2.514888 64 V 0.779063 2.514806 65 V 0.779124 2.514554 66 V 1.035867 2.366837 67 V 1.035890 2.366922 68 V 1.274804 2.475697 69 V 1.274977 2.475915 70 V 1.275218 2.476193 71 V 1.302902 2.559978 72 V 1.302912 2.559997 73 V 1.302922 2.559978 74 V 1.588266 3.270576 75 V 1.618844 3.118103 76 V 1.618882 3.118254 77 V 1.618903 3.119156 78 V 1.638991 2.948444 79 V 1.639094 2.948558 80 V 1.692701 3.372782 81 V 1.692855 3.372604 82 V 1.692992 3.371745 83 V 1.822078 2.892661 84 V 1.822192 2.892656 85 V 1.822228 2.892522 86 V 1.836547 2.834178 87 V 1.868339 3.234562 88 V 1.868447 3.234809 89 V 1.868539 3.235054 90 V 1.906021 3.698973 91 V 1.912967 3.202091 92 V 1.912985 3.201998 93 V 1.913117 3.202149 94 V 1.923464 3.138631 95 V 1.923568 3.138732 96 V 2.104822 3.465381 97 V 2.104921 3.465483 98 V 2.104965 3.465444 99 V 2.218047 3.347105 100 V 2.218218 3.347383 101 V 2.218226 3.347398 102 V 2.407140 3.679432 103 V 2.407158 3.679473 104 V 2.441294 3.627575 105 V 2.441335 3.627504 106 V 2.441397 3.626669 107 V 2.472211 3.568569 108 V 2.478037 3.770166 109 V 2.478319 3.769253 110 V 2.478359 3.768816 111 V 2.663792 3.788118 112 V 2.663846 3.788161 113 V 2.663920 3.788254 114 V 2.712466 4.020495 115 V 2.712584 4.020656 116 V 2.752539 4.201717 117 V 2.752547 4.201686 118 V 2.752733 4.202111 119 V 2.959545 4.909014 120 V 3.037284 4.950818 121 V 3.037290 4.950877 122 V 3.037448 4.951037 123 V 3.204997 5.056027 124 V 3.204999 5.056074 125 V 3.205049 5.055975 126 V 3.233005 5.098549 127 V 3.233104 5.098555 128 V 3.233123 5.098512 129 V 3.324286 5.146610 130 V 3.324357 5.146556 131 V 3.963377 10.541542 132 V 4.311343 10.095329 133 V 4.331681 10.115325 134 V 4.331747 10.115419 135 V 4.331779 10.115509 Total kinetic energy from orbitals= 2.120109557395D+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: N(CH3)4 NBO Storage needed: 55694 in NPA, 73609 in NBO (1703934385 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99950 -14.47970 2 N 1 S Val( 2S) 1.25370 -0.81908 3 N 1 S Ryd( 3S) 0.00062 1.57293 4 N 1 S Ryd( 4S) 0.00000 3.84427 5 N 1 px Val( 2p) 1.34531 -0.49712 6 N 1 px Ryd( 3p) 0.00024 0.77527 7 N 1 py Val( 2p) 1.34530 -0.49711 8 N 1 py Ryd( 3p) 0.00024 0.77526 9 N 1 pz Val( 2p) 1.34534 -0.49711 10 N 1 pz Ryd( 3p) 0.00024 0.77520 11 N 1 dxy Ryd( 3d) 0.00083 1.86942 12 N 1 dxz Ryd( 3d) 0.00081 1.84353 13 N 1 dyz Ryd( 3d) 0.00093 1.98487 14 N 1 dx2y2 Ryd( 3d) 0.00102 2.09863 15 N 1 dz2 Ryd( 3d) 0.00098 2.05354 16 C 2 S Cor( 1S) 1.99947 -10.29169 17 C 2 S Val( 2S) 1.11520 -0.47644 18 C 2 S Ryd( 3S) 0.00132 1.10844 19 C 2 S Ryd( 4S) 0.00001 4.13164 20 C 2 px Val( 2p) 1.22680 -0.29685 21 C 2 px Ryd( 3p) 0.00309 0.50953 22 C 2 py Val( 2p) 0.94720 -0.27512 23 C 2 py Ryd( 3p) 0.00320 0.43974 24 C 2 pz Val( 2p) 1.18033 -0.29320 25 C 2 pz Ryd( 3p) 0.00311 0.49810 26 C 2 dxy Ryd( 3d) 0.00059 1.97948 27 C 2 dxz Ryd( 3d) 0.00046 1.99408 28 C 2 dyz Ryd( 3d) 0.00092 2.07201 29 C 2 dx2y2 Ryd( 3d) 0.00100 2.23311 30 C 2 dz2 Ryd( 3d) 0.00080 2.22456 31 H 3 S Val( 1S) 0.72994 -0.09206 32 H 3 S Ryd( 2S) 0.00050 0.47473 33 H 3 px Ryd( 2p) 0.00039 2.83127 34 H 3 py Ryd( 2p) 0.00005 2.11705 35 H 3 pz Ryd( 2p) 0.00005 2.15372 36 H 4 S Val( 1S) 0.72991 -0.09199 37 H 4 S Ryd( 2S) 0.00050 0.47461 38 H 4 px Ryd( 2p) 0.00008 2.23823 39 H 4 py Ryd( 2p) 0.00032 2.57691 40 H 4 pz Ryd( 2p) 0.00010 2.28708 41 H 5 S Val( 1S) 0.72988 -0.09196 42 H 5 S Ryd( 2S) 0.00050 0.47452 43 H 5 px Ryd( 2p) 0.00007 2.21766 44 H 5 py Ryd( 2p) 0.00005 2.11717 45 H 5 pz Ryd( 2p) 0.00037 2.76743 46 C 6 S Cor( 1S) 1.99947 -10.29169 47 C 6 S Val( 2S) 1.11521 -0.47644 48 C 6 S Ryd( 3S) 0.00132 1.10827 49 C 6 S Ryd( 4S) 0.00001 4.13166 50 C 6 px Val( 2p) 0.77937 -0.26208 51 C 6 px Ryd( 3p) 0.00326 0.39781 52 C 6 py Val( 2p) 1.28776 -0.30156 53 C 6 py Ryd( 3p) 0.00307 0.52477 54 C 6 pz Val( 2p) 1.28721 -0.30150 55 C 6 pz Ryd( 3p) 0.00307 0.52466 56 C 6 dxy Ryd( 3d) 0.00043 2.01532 57 C 6 dxz Ryd( 3d) 0.00039 1.98640 58 C 6 dyz Ryd( 3d) 0.00068 2.17190 59 C 6 dx2y2 Ryd( 3d) 0.00132 2.13571 60 C 6 dz2 Ryd( 3d) 0.00095 2.19382 61 H 7 S Val( 1S) 0.72990 -0.09200 62 H 7 S Ryd( 2S) 0.00050 0.47458 63 H 7 px Ryd( 2p) 0.00012 2.18389 64 H 7 py Ryd( 2p) 0.00026 2.60883 65 H 7 pz Ryd( 2p) 0.00012 2.30945 66 H 8 S Val( 1S) 0.72990 -0.09200 67 H 8 S Ryd( 2S) 0.00050 0.47458 68 H 8 px Ryd( 2p) 0.00012 2.18090 69 H 8 py Ryd( 2p) 0.00026 2.61183 70 H 8 pz Ryd( 2p) 0.00012 2.30945 71 H 9 S Val( 1S) 0.72992 -0.09198 72 H 9 S Ryd( 2S) 0.00050 0.47460 73 H 9 px Ryd( 2p) 0.00011 2.16065 74 H 9 py Ryd( 2p) 0.00006 2.17016 75 H 9 pz Ryd( 2p) 0.00034 2.77139 76 C 10 S Cor( 1S) 1.99947 -10.29169 77 C 10 S Val( 2S) 1.11520 -0.47644 78 C 10 S Ryd( 3S) 0.00132 1.10844 79 C 10 S Ryd( 4S) 0.00001 4.13164 80 C 10 px Val( 2p) 1.22463 -0.29668 81 C 10 px Ryd( 3p) 0.00309 0.50899 82 C 10 py Val( 2p) 0.94965 -0.27531 83 C 10 py Ryd( 3p) 0.00320 0.44035 84 C 10 pz Val( 2p) 1.18006 -0.29318 85 C 10 pz Ryd( 3p) 0.00311 0.49803 86 C 10 dxy Ryd( 3d) 0.00060 1.97868 87 C 10 dxz Ryd( 3d) 0.00046 1.99314 88 C 10 dyz Ryd( 3d) 0.00091 2.07213 89 C 10 dx2y2 Ryd( 3d) 0.00099 2.23421 90 C 10 dz2 Ryd( 3d) 0.00080 2.22508 91 H 11 S Val( 1S) 0.72991 -0.09199 92 H 11 S Ryd( 2S) 0.00050 0.47461 93 H 11 px Ryd( 2p) 0.00008 2.23537 94 H 11 py Ryd( 2p) 0.00032 2.58046 95 H 11 pz Ryd( 2p) 0.00010 2.28640 96 H 12 S Val( 1S) 0.72994 -0.09206 97 H 12 S Ryd( 2S) 0.00050 0.47473 98 H 12 px Ryd( 2p) 0.00039 2.83109 99 H 12 py Ryd( 2p) 0.00005 2.11730 100 H 12 pz Ryd( 2p) 0.00005 2.15365 101 H 13 S Val( 1S) 0.72988 -0.09196 102 H 13 S Ryd( 2S) 0.00050 0.47452 103 H 13 px Ryd( 2p) 0.00007 2.21701 104 H 13 py Ryd( 2p) 0.00005 2.11753 105 H 13 pz Ryd( 2p) 0.00037 2.76772 106 C 14 S Cor( 1S) 1.99947 -10.29169 107 C 14 S Val( 2S) 1.11526 -0.47646 108 C 14 S Ryd( 3S) 0.00132 1.10864 109 C 14 S Ryd( 4S) 0.00001 4.13152 110 C 14 px Val( 2p) 1.24126 -0.29796 111 C 14 px Ryd( 3p) 0.00309 0.51312 112 C 14 py Val( 2p) 1.28775 -0.30156 113 C 14 py Ryd( 3p) 0.00307 0.52488 114 C 14 pz Val( 2p) 0.82517 -0.26567 115 C 14 pz Ryd( 3p) 0.00324 0.40937 116 C 14 dxy Ryd( 3d) 0.00047 2.04283 117 C 14 dxz Ryd( 3d) 0.00055 1.94372 118 C 14 dyz Ryd( 3d) 0.00064 2.14438 119 C 14 dx2y2 Ryd( 3d) 0.00088 2.29257 120 C 14 dz2 Ryd( 3d) 0.00123 2.07989 121 H 15 S Val( 1S) 0.72995 -0.09203 122 H 15 S Ryd( 2S) 0.00050 0.47471 123 H 15 px Ryd( 2p) 0.00039 2.83221 124 H 15 py Ryd( 2p) 0.00006 2.17018 125 H 15 pz Ryd( 2p) 0.00005 2.09967 126 H 16 S Val( 1S) 0.72992 -0.09200 127 H 16 S Ryd( 2S) 0.00050 0.47462 128 H 16 px Ryd( 2p) 0.00008 2.23846 129 H 16 py Ryd( 2p) 0.00026 2.61223 130 H 16 pz Ryd( 2p) 0.00016 2.25146 131 H 17 S Val( 1S) 0.72992 -0.09200 132 H 17 S Ryd( 2S) 0.00050 0.47463 133 H 17 px Ryd( 2p) 0.00008 2.24141 134 H 17 py Ryd( 2p) 0.00026 2.60880 135 H 17 pz Ryd( 2p) 0.00016 2.25194 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.29507 1.99950 5.28966 0.00591 7.29507 C 2 -0.48351 1.99947 4.46954 0.01450 6.48351 H 3 0.26906 0.00000 0.72994 0.00100 0.73094 H 4 0.26909 0.00000 0.72991 0.00100 0.73091 H 5 0.26912 0.00000 0.72988 0.00100 0.73088 C 6 -0.48351 1.99947 4.46954 0.01450 6.48351 H 7 0.26910 0.00000 0.72990 0.00100 0.73090 H 8 0.26910 0.00000 0.72990 0.00100 0.73090 H 9 0.26908 0.00000 0.72992 0.00100 0.73092 C 10 -0.48351 1.99947 4.46954 0.01450 6.48351 H 11 0.26909 0.00000 0.72991 0.00100 0.73091 H 12 0.26906 0.00000 0.72994 0.00100 0.73094 H 13 0.26912 0.00000 0.72988 0.00100 0.73088 C 14 -0.48341 1.99947 4.46944 0.01450 6.48341 H 15 0.26905 0.00000 0.72995 0.00100 0.73095 H 16 0.26907 0.00000 0.72992 0.00100 0.73093 H 17 0.26907 0.00000 0.72992 0.00100 0.73093 ======================================================================= * Total * 1.00000 9.99736 31.92669 0.07595 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92669 ( 99.7709% of 32) Natural Minimal Basis 41.92405 ( 99.8192% of 42) Natural Rydberg Basis 0.07595 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.25)2p( 4.04) C 2 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 3 1S( 0.73) H 4 1S( 0.73) H 5 1S( 0.73) C 6 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.73) C 10 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 11 1S( 0.73) H 12 1S( 0.73) H 13 1S( 0.73) C 14 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 15 1S( 0.73) H 16 1S( 0.73) H 17 1S( 0.73) 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 41.82956 0.17044 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83221 ( 99.476% of 32) ================== ============================ Total Lewis 41.82956 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12721 ( 0.303% of 42) Rydberg non-Lewis 0.04324 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17044 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98451) BD ( 1) N 1 - C 2 ( 66.35%) 0.8145* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.2993 0.0001 0.7082 -0.0001 -0.3981 0.0000 -0.0087 0.0049 -0.0116 -0.0085 -0.0033 ( 33.65%) 0.5801* C 2 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.3074 0.0131 -0.7267 -0.0309 0.4082 0.0173 -0.0199 0.0112 -0.0264 -0.0193 -0.0074 2. (1.98452) BD ( 1) N 1 - C 6 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.8653 -0.0001 -0.0032 0.0000 -0.0287 0.0000 -0.0001 -0.0010 0.0000 0.0154 -0.0089 ( 33.65%) 0.5801* C 6 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.8878 -0.0377 0.0033 0.0001 0.0295 0.0013 -0.0003 -0.0023 0.0000 0.0351 -0.0202 3. (1.98451) BD ( 1) N 1 - C 10 ( 66.35%) 0.8145* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.3046 -0.0001 0.7057 -0.0001 0.3986 0.0000 -0.0089 -0.0050 -0.0116 0.0083 0.0032 ( 33.65%) 0.5801* C 10 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.3128 -0.0133 -0.7240 -0.0308 -0.4087 -0.0173 -0.0202 -0.0114 -0.0264 0.0190 0.0074 4. (1.98450) BD ( 1) N 1 - C 14 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.2614 0.0001 0.0007 0.0000 0.8255 -0.0001 0.0000 -0.0089 0.0000 0.0014 0.0154 ( 33.65%) 0.5801* C 14 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.2685 0.0114 -0.0007 0.0000 -0.8469 -0.0360 0.0000 -0.0203 0.0001 0.0032 0.0350 5. (1.99117) BD ( 1) C 2 - H 3 ( 63.47%) 0.7967* C 2 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.8560 -0.0059 0.0191 -0.0222 -0.0406 0.0130 -0.0043 0.0038 0.0000 -0.0193 0.0109 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0228 0.0033 -0.0011 6. (1.99118) BD ( 1) C 2 - H 4 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.3132 -0.0148 0.6837 0.0098 0.4113 -0.0196 0.0121 0.0084 0.0159 -0.0071 -0.0014 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0062 -0.0207 -0.0081 7. (1.99119) BD ( 1) C 2 - H 5 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2709 0.0140 0.0219 -0.0223 0.8129 -0.0021 0.0012 0.0132 -0.0042 -0.0026 -0.0180 ( 36.53%) 0.6044* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0051 0.0032 -0.0222 8. (1.99118) BD ( 1) C 6 - H 7 ( 63.47%) 0.7967* C 6 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.2779 0.0218 0.7057 -0.0126 0.3991 -0.0080 0.0078 0.0045 0.0159 -0.0134 -0.0032 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0114 -0.0175 -0.0097 9. (1.99118) BD ( 1) C 6 - H 8 ( 63.47%) 0.7967* C 6 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.2727 0.0219 -0.7078 0.0124 0.3991 -0.0080 -0.0076 0.0044 -0.0160 -0.0135 -0.0032 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0113 0.0176 -0.0097 10. (1.99118) BD ( 1) C 6 - H 9 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2346 -0.0226 0.0009 0.0001 0.8244 -0.0137 0.0000 0.0070 0.0000 -0.0002 -0.0218 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0104 0.0000 -0.0206 11. (1.99118) BD ( 1) C 10 - H 11 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.3087 -0.0149 -0.6863 -0.0097 0.4103 -0.0196 -0.0120 0.0083 -0.0160 -0.0073 -0.0015 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0060 0.0207 -0.0081 12. (1.99117) BD ( 1) C 10 - H 12 ( 63.47%) 0.7967* C 10 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.8558 -0.0057 -0.0251 0.0222 -0.0413 0.0131 0.0045 0.0038 0.0000 -0.0192 0.0109 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0228 -0.0031 -0.0011 13. (1.99119) BD ( 1) C 10 - H 13 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2704 0.0142 -0.0208 0.0222 0.8130 -0.0021 -0.0012 0.0132 0.0042 -0.0026 -0.0180 ( 36.53%) 0.6044* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0051 -0.0032 -0.0222 14. (1.99118) BD ( 1) C 14 - H 15 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.8571 -0.0071 -0.0035 0.0000 -0.0030 -0.0255 0.0002 -0.0038 0.0000 -0.0194 0.0115 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0226 0.0001 0.0044 15. (1.99118) BD ( 1) C 14 - H 16 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.3070 -0.0135 -0.7082 0.0126 0.3726 0.0189 -0.0132 0.0058 -0.0117 -0.0110 -0.0076 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0062 0.0175 -0.0136 16. (1.99118) BD ( 1) C 14 - H 17 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.3127 -0.0136 0.7054 -0.0125 0.3732 0.0189 0.0134 0.0059 0.0117 -0.0108 -0.0076 ( 36.53%) 0.6044* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0064 -0.0175 -0.0136 17. (1.99950) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 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 18. (1.99946) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 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 20. (1.99946) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99946) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00070) RY*( 1) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.7966 -0.0020 -0.6045 0.0059 -0.0003 23. (0.00070) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0019 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0004 -0.0027 0.8340 -0.0035 0.3160 0.4524 24. (0.00062) RY*( 3) N 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0014 1.0000 0.0000 0.0001 -0.0012 0.0000 0.0000 -0.0001 -0.0009 0.0000 -0.0038 0.0000 -0.0010 0.0037 25. (0.00058) RY*( 4) N 1 s( 0.00%)p 1.00( 5.73%)d16.45( 94.27%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0016 0.0200 0.2386 0.0000 0.0002 0.5868 0.0035 0.7735 0.0017 0.0018 26. (0.00058) RY*( 5) N 1 s( 0.00%)p 1.00( 5.67%)d16.64( 94.33%) 0.0000 0.0000 0.0008 -0.0001 0.0169 0.1999 -0.0001 -0.0014 0.0106 0.1277 0.0050 0.3446 -0.0034 -0.9080 -0.0010 27. (0.00058) RY*( 6) N 1 s( 0.00%)p 1.00( 5.77%)d16.32( 94.22%) 0.0000 0.0000 0.0049 0.0001 -0.0107 -0.1263 0.0001 0.0007 0.0169 0.2034 -0.0004 0.4101 0.0001 0.1573 -0.8656 28. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 94.23%)d 0.06( 5.77%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0028 0.0000 0.0001 0.0048 -0.9707 0.0007 0.1310 -0.0003 -0.0872 -0.1814 29. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 94.41%)d 0.06( 5.59%) 0.0000 0.0000 0.0017 0.0001 -0.0047 0.9716 0.0000 -0.0004 0.0000 -0.0027 -0.0020 -0.0174 -0.0005 0.2070 -0.1129 30. (0.00022) RY*( 9) N 1 s( 0.00%)p 1.00( 94.31%)d 0.06( 5.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0048 0.9711 0.0000 0.0001 -0.1446 -0.0006 -0.1897 -0.0018 0.0001 31. (0.00000) RY*(10) N 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 32. (0.00304) RY*( 1) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0203 0.8815 0.0080 0.3491 -0.0010 -0.0423 -0.1763 0.0936 0.0174 0.2348 -0.0595 33. (0.00304) RY*( 2) C 2 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 -0.0029 -0.1258 0.0097 0.4197 0.0194 0.8418 0.0338 0.0076 -0.1631 0.0973 0.2482 34. (0.00145) RY*( 3) C 2 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0071 0.0152 -0.2102 -0.0358 0.4968 0.0201 -0.2790 -0.0645 0.0363 -0.0856 -0.0626 -0.0242 35. (0.00027) RY*( 4) C 2 s( 36.86%)p 1.64( 60.48%)d 0.07( 2.66%) 0.0000 0.0160 0.5761 0.1910 -0.0117 0.2688 0.0277 -0.6355 -0.0155 0.3571 -0.0799 0.0449 -0.1062 -0.0776 -0.0300 36. (0.00001) RY*( 5) C 2 s( 1.37%)p 2.54( 3.48%)d69.50( 95.15%) 37. (0.00001) RY*( 6) C 2 s( 0.40%)p 2.38( 0.94%)d99.99( 98.66%) 38. (0.00001) RY*( 7) C 2 s( 2.29%)p 1.33( 3.04%)d41.34( 94.67%) 39. (0.00001) RY*( 8) C 2 s( 1.38%)p 4.62( 6.36%)d66.93( 92.26%) 40. (0.00001) RY*( 9) C 2 s( 0.21%)p30.72( 6.37%)d99.99( 93.42%) 41. (0.00000) RY*(10) C 2 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 42. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0457 0.0066 -0.0023 43. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 46. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0124 0.0415 0.0162 47. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 50. (0.00050) RY*( 1) H 5 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0102 0.0065 -0.0447 51. (0.00005) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 52. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 5 s( 0.26%)p99.99( 99.74%) 54. (0.00304) RY*( 1) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0035 0.0219 0.9491 0.0000 -0.0001 -0.3044 -0.0002 -0.0779 -0.0023 -0.0001 55. (0.00304) RY*( 2) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 -0.0007 -0.0315 0.0000 0.0000 -0.0219 -0.9485 0.0003 0.2982 -0.0010 -0.0340 -0.0934 56. (0.00145) RY*( 3) C 6 s( 61.16%)p 0.61( 37.11%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0071 -0.0438 0.6073 0.0002 -0.0023 0.0015 -0.0200 -0.0009 -0.0076 0.0000 0.1138 -0.0655 57. (0.00027) RY*( 4) C 6 s( 36.90%)p 1.64( 60.44%)d 0.07( 2.66%) 0.0000 0.0160 0.5764 0.1911 0.0338 -0.7763 -0.0001 0.0029 -0.0011 0.0259 -0.0011 -0.0095 0.0000 0.1411 -0.0812 58. (0.00001) RY*( 5) C 6 s( 0.00%)p 1.00( 9.34%)d 9.71( 90.66%) 59. (0.00001) RY*( 6) C 6 s( 0.02%)p99.99( 8.99%)d99.99( 90.99%) 60. (0.00001) RY*( 7) C 6 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) 61. (0.00002) RY*( 8) C 6 s( 4.28%)p 0.08( 0.35%)d22.31( 95.38%) 62. (0.00001) RY*( 9) C 6 s( 1.35%)p 0.68( 0.91%)d72.56( 97.74%) 63. (0.00000) RY*(10) C 6 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 64. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0232 0.0348 0.0197 65. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00006) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 68. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0229 -0.0349 0.0198 69. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00006) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 72. (0.00050) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0206 -0.0001 -0.0414 73. (0.00006) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 76. (0.00304) RY*( 1) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0202 0.8788 -0.0082 -0.3558 -0.0010 -0.0421 0.1727 0.0935 -0.0182 0.2374 -0.0594 77. (0.00304) RY*( 2) C 10 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 -0.0001 0.0000 -0.0030 -0.1293 -0.0097 -0.4192 0.0194 0.8416 -0.0353 0.0088 0.1626 0.0967 0.2485 78. (0.00145) RY*( 3) C 10 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0071 0.0154 -0.2139 0.0357 -0.4951 0.0201 -0.2794 0.0654 0.0370 0.0854 -0.0616 -0.0241 79. (0.00027) RY*( 4) C 10 s( 36.86%)p 1.64( 60.48%)d 0.07( 2.66%) 0.0000 0.0160 0.5761 0.1910 -0.0119 0.2735 -0.0276 0.6332 -0.0156 0.3575 0.0810 0.0458 0.1059 -0.0764 -0.0298 80. (0.00001) RY*( 5) C 10 s( 1.41%)p 2.39( 3.36%)d67.57( 95.23%) 81. (0.00001) RY*( 6) C 10 s( 0.41%)p 2.29( 0.95%)d99.99( 98.64%) 82. (0.00001) RY*( 7) C 10 s( 2.28%)p 1.33( 3.03%)d41.57( 94.69%) 83. (0.00001) RY*( 8) C 10 s( 1.34%)p 4.85( 6.48%)d69.02( 92.19%) 84. (0.00001) RY*( 9) C 10 s( 0.21%)p30.97( 6.38%)d99.99( 93.41%) 85. (0.00000) RY*(10) C 10 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 86. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0122 -0.0416 0.0161 87. (0.00005) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 90. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0457 -0.0062 -0.0023 91. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 94. (0.00050) RY*( 1) H 13 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0101 -0.0065 -0.0447 95. (0.00005) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 96. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 13 s( 0.26%)p99.99( 99.74%) 98. (0.00304) RY*( 1) C 14 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0002 0.0000 0.0208 0.9046 0.0000 -0.0001 0.0066 0.2868 -0.0012 -0.2215 -0.0002 0.1709 -0.1436 99. (0.00304) RY*( 2) C 14 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0219 0.9490 0.0000 -0.0007 0.0073 -0.0004 -0.3145 -0.0007 0.0003 100. (0.00145) RY*( 3) C 14 s( 61.20%)p 0.61( 37.07%)d 0.03( 1.73%) 0.0000 -0.0061 0.7823 0.0071 0.0132 -0.1837 0.0000 0.0005 -0.0417 0.5788 -0.0001 -0.0656 0.0002 0.0104 0.1136 101. (0.00027) RY*( 4) C 14 s( 36.85%)p 1.64( 60.49%)d 0.07( 2.66%) 0.0000 0.0160 0.5761 0.1908 -0.0102 0.2348 0.0000 -0.0006 0.0323 -0.7407 -0.0001 -0.0811 0.0002 0.0129 0.1407 102. (0.00001) RY*( 5) C 14 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 103. (0.00001) RY*( 6) C 14 s( 1.36%)p 3.84( 5.23%)d68.61( 93.41%) 104. (0.00001) RY*( 7) C 14 s( 0.00%)p 1.00( 9.92%)d 9.08( 90.08%) 105. (0.00001) RY*( 8) C 14 s( 0.02%)p99.99( 2.86%)d99.99( 97.13%) 106. (0.00002) RY*( 9) C 14 s( 4.26%)p 0.51( 2.18%)d21.96( 93.56%) 107. (0.00000) RY*(10) C 14 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 108. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0454 0.0002 0.0085 109. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 112. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0128 -0.0352 0.0272 113. (0.00005) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 116. (0.00050) RY*( 1) H 17 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0131 0.0351 0.0272 117. (0.00005) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 17 s( 0.26%)p99.99( 99.74%) 120. (0.01804) BD*( 1) N 1 - C 2 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.2993 -0.0001 -0.7082 0.0001 0.3981 0.0000 0.0087 -0.0049 0.0116 0.0085 0.0033 ( 66.35%) -0.8145* C 2 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.3074 -0.0131 0.7267 0.0309 -0.4082 -0.0173 0.0199 -0.0112 0.0264 0.0193 0.0074 121. (0.01805) BD*( 1) N 1 - C 6 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.8653 0.0001 0.0032 0.0000 0.0287 0.0000 0.0001 0.0010 0.0000 -0.0154 0.0089 ( 66.35%) -0.8146* C 6 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.8878 0.0377 -0.0033 -0.0001 -0.0295 -0.0013 0.0003 0.0023 0.0000 -0.0351 0.0202 122. (0.01804) BD*( 1) N 1 - C 10 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.3046 0.0001 -0.7057 0.0001 -0.3986 0.0000 0.0089 0.0050 0.0116 -0.0083 -0.0032 ( 66.35%) -0.8145* C 10 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.3128 0.0133 0.7240 0.0308 0.4087 0.0173 0.0202 0.0114 0.0264 -0.0190 -0.0074 123. (0.01803) BD*( 1) N 1 - C 14 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.2614 -0.0001 -0.0007 0.0000 -0.8255 0.0001 0.0000 0.0089 0.0000 -0.0014 -0.0154 ( 66.35%) -0.8146* C 14 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.2685 -0.0114 0.0007 0.0000 0.8469 0.0360 0.0000 0.0203 -0.0001 -0.0032 -0.0350 124. (0.00459) BD*( 1) C 2 - H 3 ( 36.53%) 0.6044* C 2 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.8560 0.0059 -0.0191 0.0222 0.0406 -0.0130 0.0043 -0.0038 0.0000 0.0193 -0.0109 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0228 -0.0033 0.0011 125. (0.00459) BD*( 1) C 2 - H 4 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.3132 0.0148 -0.6837 -0.0098 -0.4113 0.0196 -0.0121 -0.0084 -0.0159 0.0071 0.0014 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0062 0.0207 0.0081 126. (0.00459) BD*( 1) C 2 - H 5 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2709 -0.0140 -0.0219 0.0223 -0.8129 0.0021 -0.0012 -0.0132 0.0042 0.0026 0.0180 ( 63.47%) -0.7967* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0051 -0.0032 0.0222 127. (0.00459) BD*( 1) C 6 - H 7 ( 36.53%) 0.6044* C 6 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.2779 -0.0218 -0.7057 0.0126 -0.3991 0.0080 -0.0078 -0.0045 -0.0159 0.0134 0.0032 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0114 0.0175 0.0097 128. (0.00459) BD*( 1) C 6 - H 8 ( 36.53%) 0.6044* C 6 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.2727 -0.0219 0.7078 -0.0124 -0.3991 0.0080 0.0076 -0.0044 0.0160 0.0135 0.0032 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0113 -0.0176 0.0097 129. (0.00459) BD*( 1) C 6 - H 9 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2346 0.0226 -0.0009 -0.0001 -0.8244 0.0137 0.0000 -0.0070 0.0000 0.0002 0.0218 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0104 0.0000 0.0206 130. (0.00459) BD*( 1) C 10 - H 11 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.3087 0.0149 0.6863 0.0097 -0.4103 0.0196 0.0120 -0.0083 0.0160 0.0073 0.0015 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0060 -0.0207 0.0081 131. (0.00459) BD*( 1) C 10 - H 12 ( 36.53%) 0.6044* C 10 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.8558 0.0057 0.0251 -0.0222 0.0413 -0.0131 -0.0045 -0.0038 0.0000 0.0192 -0.0109 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0228 0.0031 0.0011 132. (0.00459) BD*( 1) C 10 - H 13 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2704 -0.0142 0.0208 -0.0222 -0.8130 0.0021 0.0012 -0.0132 -0.0042 0.0026 0.0180 ( 63.47%) -0.7967* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0051 0.0032 0.0222 133. (0.00459) BD*( 1) C 14 - H 15 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.8571 0.0071 0.0035 0.0000 0.0030 0.0255 -0.0002 0.0038 0.0000 0.0194 -0.0115 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0226 -0.0001 -0.0044 134. (0.00459) BD*( 1) C 14 - H 16 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.3070 0.0135 0.7082 -0.0126 -0.3726 -0.0189 0.0132 -0.0058 0.0117 0.0110 0.0076 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0062 -0.0175 0.0136 135. (0.00459) BD*( 1) C 14 - H 17 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.3127 0.0136 -0.7054 0.0125 -0.3732 -0.0189 -0.0134 -0.0059 -0.0117 0.0108 0.0076 ( 63.47%) -0.7967* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0064 0.0175 0.0136 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 ======================================================================================== None exceeding thresholds 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 - C 2 / 54. RY*( 1) C 6 0.96 1.60 0.035 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 10 0.53 1.60 0.026 1. BD ( 1) N 1 - C 2 / 77. RY*( 2) C 10 0.75 1.60 0.031 1. BD ( 1) N 1 - C 2 / 99. RY*( 2) C 14 0.96 1.60 0.035 1. BD ( 1) N 1 - C 2 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /128. BD*( 1) C 6 - H 8 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /130. BD*( 1) C 10 - H 11 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /134. BD*( 1) C 14 - H 16 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 / 32. RY*( 1) C 2 1.24 1.60 0.040 2. BD ( 1) N 1 - C 6 / 76. RY*( 1) C 10 1.24 1.60 0.040 2. BD ( 1) N 1 - C 6 / 98. RY*( 1) C 14 1.28 1.60 0.040 2. BD ( 1) N 1 - C 6 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /124. BD*( 1) C 2 - H 3 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /131. BD*( 1) C 10 - H 12 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /133. BD*( 1) C 14 - H 15 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 / 32. RY*( 1) C 2 0.53 1.60 0.026 3. BD ( 1) N 1 - C 10 / 33. RY*( 2) C 2 0.75 1.60 0.031 3. BD ( 1) N 1 - C 10 / 54. RY*( 1) C 6 0.96 1.60 0.035 3. BD ( 1) N 1 - C 10 / 99. RY*( 2) C 14 0.96 1.60 0.035 3. BD ( 1) N 1 - C 10 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /125. BD*( 1) C 2 - H 4 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /127. BD*( 1) C 6 - H 7 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /135. BD*( 1) C 14 - H 17 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 / 33. RY*( 2) C 2 1.13 1.60 0.038 4. BD ( 1) N 1 - C 14 / 55. RY*( 2) C 6 1.28 1.60 0.041 4. BD ( 1) N 1 - C 14 / 77. RY*( 2) C 10 1.13 1.60 0.038 4. BD ( 1) N 1 - C 14 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /126. BD*( 1) C 2 - H 5 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /129. BD*( 1) C 6 - H 9 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 1.08 1.18 0.032 5. BD ( 1) C 2 - H 3 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 6. BD ( 1) C 2 - H 4 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 7. BD ( 1) C 2 - H 5 /123. BD*( 1) N 1 - C 14 2.62 0.77 0.040 8. BD ( 1) C 6 - H 7 /122. BD*( 1) N 1 - C 10 2.62 0.77 0.040 9. BD ( 1) C 6 - H 8 /120. BD*( 1) N 1 - C 2 2.62 0.77 0.040 10. BD ( 1) C 6 - H 9 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 11. BD ( 1) C 10 - H 11 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 12. BD ( 1) C 10 - H 12 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 13. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 2.62 0.77 0.040 14. BD ( 1) C 14 - H 15 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 15. BD ( 1) C 14 - H 16 /120. BD*( 1) N 1 - C 2 2.62 0.77 0.040 16. BD ( 1) C 14 - H 17 /122. BD*( 1) N 1 - C 10 2.62 0.77 0.040 17. CR ( 1) N 1 / 34. RY*( 3) C 2 0.77 15.39 0.097 17. CR ( 1) N 1 / 56. RY*( 3) C 6 0.77 15.39 0.097 17. CR ( 1) N 1 / 78. RY*( 3) C 10 0.77 15.39 0.097 17. CR ( 1) N 1 /100. RY*( 3) C 14 0.77 15.39 0.097 18. CR ( 1) C 2 / 30. RY*( 9) N 1 0.59 11.08 0.072 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.53 10.76 0.067 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.53 10.76 0.067 19. CR ( 1) C 6 / 29. RY*( 8) N 1 0.89 11.08 0.088 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.53 10.76 0.067 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.53 10.76 0.067 20. CR ( 1) C 10 / 30. RY*( 9) N 1 0.59 11.08 0.072 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.53 10.76 0.067 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.53 10.76 0.067 21. CR ( 1) C 14 / 28. RY*( 7) N 1 0.80 11.08 0.084 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.53 10.76 0.067 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.53 10.76 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 1.98451 -0.90697 128(v),130(v),134(v),99(v) 54(v),77(v),123(g),122(g) 121(g),76(v) 2. BD ( 1) N 1 - C 6 1.98452 -0.90695 98(v),32(v),76(v),124(v) 131(v),133(v),123(g),120(g) 122(g) 3. BD ( 1) N 1 - C 10 1.98451 -0.90697 127(v),125(v),135(v),54(v) 99(v),33(v),123(g),120(g) 121(g),32(v) 4. BD ( 1) N 1 - C 14 1.98450 -0.90690 55(v),77(v),33(v),126(v) 132(v),129(v),120(g),122(g) 121(g) 5. BD ( 1) C 2 - H 3 1.99117 -0.71135 121(v) 6. BD ( 1) C 2 - H 4 1.99118 -0.71138 122(v) 7. BD ( 1) C 2 - H 5 1.99119 -0.71138 123(v) 8. BD ( 1) C 6 - H 7 1.99118 -0.71136 122(v) 9. BD ( 1) C 6 - H 8 1.99118 -0.71136 120(v) 10. BD ( 1) C 6 - H 9 1.99118 -0.71137 123(v) 11. BD ( 1) C 10 - H 11 1.99118 -0.71138 120(v) 12. BD ( 1) C 10 - H 12 1.99117 -0.71135 121(v) 13. BD ( 1) C 10 - H 13 1.99119 -0.71138 123(v) 14. BD ( 1) C 14 - H 15 1.99118 -0.71141 121(v) 15. BD ( 1) C 14 - H 16 1.99118 -0.71141 120(v) 16. BD ( 1) C 14 - H 17 1.99118 -0.71141 122(v) 17. CR ( 1) N 1 1.99950 -14.47984 56(v),34(v),78(v),100(v) 18. CR ( 1) C 2 1.99946 -10.29155 30(v),46(v),50(v),42(v) 19. CR ( 1) C 6 1.99946 -10.29155 29(v),64(v),68(v),72(v) 20. CR ( 1) C 10 1.99946 -10.29155 30(v),86(v),94(v),90(v) 21. CR ( 1) C 14 1.99946 -10.29155 28(v),108(v),112(v),116(v) 22. RY*( 1) N 1 0.00070 1.71284 23. RY*( 2) N 1 0.00070 1.71283 24. RY*( 3) N 1 0.00062 1.57264 25. RY*( 4) N 1 0.00058 2.12462 26. RY*( 5) N 1 0.00058 2.12517 27. RY*( 6) N 1 0.00058 2.12422 28. RY*( 7) N 1 0.00022 0.79043 29. RY*( 8) N 1 0.00022 0.78898 30. RY*( 9) N 1 0.00022 0.78982 31. RY*( 10) N 1 0.00000 3.84427 32. RY*( 1) C 2 0.00304 0.69099 33. RY*( 2) C 2 0.00304 0.69129 34. RY*( 3) C 2 0.00145 0.91455 35. RY*( 4) C 2 0.00027 0.83226 36. RY*( 5) C 2 0.00001 1.94100 37. RY*( 6) C 2 0.00001 1.98722 38. RY*( 7) C 2 0.00001 2.01911 39. RY*( 8) C 2 0.00001 2.10270 40. RY*( 9) C 2 0.00001 2.09469 41. RY*( 10) C 2 0.00000 3.88492 42. RY*( 1) H 3 0.00050 0.47001 43. RY*( 2) H 3 0.00005 2.16218 44. RY*( 3) H 3 0.00005 2.16772 45. RY*( 4) H 3 0.00000 2.77182 46. RY*( 1) H 4 0.00050 0.46990 47. RY*( 2) H 4 0.00005 2.16611 48. RY*( 3) H 4 0.00005 2.16388 49. RY*( 4) H 4 0.00000 2.77193 50. RY*( 1) H 5 0.00050 0.46981 51. RY*( 2) H 5 0.00005 2.16749 52. RY*( 3) H 5 0.00005 2.16252 53. RY*( 4) H 5 0.00000 2.77193 54. RY*( 1) C 6 0.00304 0.69096 55. RY*( 2) C 6 0.00304 0.69103 56. RY*( 3) C 6 0.00145 0.91407 57. RY*( 4) C 6 0.00027 0.83267 58. RY*( 5) C 6 0.00001 1.88089 59. RY*( 6) C 6 0.00001 1.86288 60. RY*( 7) C 6 0.00001 2.13545 61. RY*( 8) C 6 0.00002 2.11533 62. RY*( 9) C 6 0.00001 2.15025 63. RY*( 10) C 6 0.00000 3.88484 64. RY*( 1) H 7 0.00050 0.46987 65. RY*( 2) H 7 0.00005 2.16096 66. RY*( 3) H 7 0.00006 2.16893 67. RY*( 4) H 7 0.00000 2.77197 68. RY*( 1) H 8 0.00050 0.46987 69. RY*( 2) H 8 0.00005 2.16098 70. RY*( 3) H 8 0.00006 2.16891 71. RY*( 4) H 8 0.00000 2.77197 72. RY*( 1) H 9 0.00050 0.46989 73. RY*( 2) H 9 0.00006 2.17016 74. RY*( 3) H 9 0.00005 2.15981 75. RY*( 4) H 9 0.00000 2.77192 76. RY*( 1) C 10 0.00304 0.69099 77. RY*( 2) C 10 0.00304 0.69130 78. RY*( 3) C 10 0.00145 0.91455 79. RY*( 4) C 10 0.00027 0.83226 80. RY*( 5) C 10 0.00001 1.94216 81. RY*( 6) C 10 0.00001 1.98636 82. RY*( 7) C 10 0.00001 2.01942 83. RY*( 8) C 10 0.00001 2.10200 84. RY*( 9) C 10 0.00001 2.09477 85. RY*( 10) C 10 0.00000 3.88492 86. RY*( 1) H 11 0.00050 0.46990 87. RY*( 2) H 11 0.00005 2.16607 88. RY*( 3) H 11 0.00005 2.16392 89. RY*( 4) H 11 0.00000 2.77193 90. RY*( 1) H 12 0.00050 0.47002 91. RY*( 2) H 12 0.00005 2.16223 92. RY*( 3) H 12 0.00005 2.16768 93. RY*( 4) H 12 0.00000 2.77181 94. RY*( 1) H 13 0.00050 0.46980 95. RY*( 2) H 13 0.00005 2.16745 96. RY*( 3) H 13 0.00005 2.16255 97. RY*( 4) H 13 0.00000 2.77193 98. RY*( 1) C 14 0.00304 0.69115 99. RY*( 2) C 14 0.00304 0.69129 100. RY*( 3) C 14 0.00145 0.91495 101. RY*( 4) C 14 0.00027 0.83190 102. RY*( 5) C 14 0.00001 2.04189 103. RY*( 6) C 14 0.00001 1.88362 104. RY*( 7) C 14 0.00001 1.97421 105. RY*( 8) C 14 0.00001 2.20271 106. RY*( 9) C 14 0.00002 2.04225 107. RY*( 10) C 14 0.00000 3.88500 108. RY*( 1) H 15 0.00050 0.46999 109. RY*( 2) H 15 0.00006 2.17017 110. RY*( 3) H 15 0.00005 2.15978 111. RY*( 4) H 15 0.00000 2.77181 112. RY*( 1) H 16 0.00050 0.46991 113. RY*( 2) H 16 0.00005 2.16722 114. RY*( 3) H 16 0.00005 2.16283 115. RY*( 4) H 16 0.00000 2.77179 116. RY*( 1) H 17 0.00050 0.46991 117. RY*( 2) H 17 0.00005 2.16714 118. RY*( 3) H 17 0.00005 2.16291 119. RY*( 4) H 17 0.00000 2.77179 120. BD*( 1) N 1 - C 2 0.01804 0.06164 121. BD*( 1) N 1 - C 6 0.01805 0.06160 122. BD*( 1) N 1 - C 10 0.01804 0.06163 123. BD*( 1) N 1 - C 14 0.01803 0.06159 124. BD*( 1) C 2 - H 3 0.00459 0.27756 125. BD*( 1) C 2 - H 4 0.00459 0.27767 126. BD*( 1) C 2 - H 5 0.00459 0.27769 127. BD*( 1) C 6 - H 7 0.00459 0.27764 128. BD*( 1) C 6 - H 8 0.00459 0.27764 129. BD*( 1) C 6 - H 9 0.00459 0.27769 130. BD*( 1) C 10 - H 11 0.00459 0.27767 131. BD*( 1) C 10 - H 12 0.00459 0.27756 132. BD*( 1) C 10 - H 13 0.00459 0.27769 133. BD*( 1) C 14 - H 15 0.00459 0.27764 134. BD*( 1) C 14 - H 16 0.00459 0.27767 135. BD*( 1) C 14 - H 17 0.00459 0.27767 ------------------------------- Total Lewis 41.82956 ( 99.5942%) Valence non-Lewis 0.12721 ( 0.3029%) Rydberg non-Lewis 0.04324 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-15-34-1\SP\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\27-J an-2014\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\N(CH3 )4 NBO\\1,1\N,0,-0.63853332,-1.38701622,-0.00000057\C,0,-0.13568415,-0 .67538611,1.23238911\H,0,-0.50379321,0.35085412,1.2220014\H,0,-0.50527 072,-1.19606053,2.11611779\H,0,0.95453902,-0.68137966,1.22373731\C,0,- 0.13561474,-2.81013984,0.00007643\H,0,-0.50404587,-3.31490772,0.893499 04\H,0,-0.50456388,-3.31518802,-0.89297315\H,0,0.95458415,-2.79905462, -0.0002416\C,0,-0.13558743,-0.67548166,-1.23240586\H,0,-0.50428174,-1. 19680517,-2.11612536\H,0,-0.50452002,0.35046797,-1.22262765\H,0,0.9546 3566,-0.68060158,-1.22316391\C,0,-2.14789347,-1.38657382,-0.00006007\H ,0,-2.50001934,-0.35474523,0.0002033\H,0,-2.50077141,-1.90207446,-0.89 35972\H,0,-2.50084416,-1.90255406,0.89317103\\Version=ES64L-G09RevD.01 \State=1-A\HF=-214.1812676\RMSD=2.694e-09\Dipole=0.0000436,-0.0001132, -0.0000023\Quadrupole=-0.0018287,0.0019039,-0.0000752,0.0004208,0.0000 021,-0.0000029\PG=C01 [X(C4H12N1)]\\@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 1 minutes 18.3 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 16:44:43 2014.