Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80123/Gau-31582.inp" -scrdir="/home/scan-user-1/run/80123/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31583. 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 14-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5415541.cx1b/rwf ---------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity ---------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ----------------------- [N(CH3)4]+ Optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -3.67332 -2.92532 0. C -5.18268 -2.92514 -0.00008 H -5.53498 -1.89337 0.0001 H -5.53546 -3.44077 -0.89358 H -5.53555 -3.4411 0.89319 C -3.17047 -2.21372 -1.23241 H -3.53979 -1.1879 -1.22277 H -2.08025 -2.21842 -1.22302 H -3.53886 -2.73526 -2.11613 C -3.1706 -2.2136 1.23239 H -3.53981 -2.73454 2.11612 H -2.08038 -2.21909 1.22357 H -3.53919 -1.18753 1.22218 C -3.17016 -4.34837 0.00009 H -2.07996 -4.3371 -0.00013 H -3.53859 -4.85321 0.89347 H -3.53895 -4.85346 -0.893 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.673315 -2.925324 0.000000 2 6 0 -5.182676 -2.925135 -0.000078 3 1 0 -5.534976 -1.893367 0.000095 4 1 0 -5.535456 -3.440770 -0.893577 5 1 0 -5.535550 -3.441104 0.893190 6 6 0 -3.170473 -2.213715 -1.232405 7 1 0 -3.539794 -1.187904 -1.222772 8 1 0 -2.080251 -2.218424 -1.223018 9 1 0 -3.538856 -2.735258 -2.116125 10 6 0 -3.170601 -2.213601 1.232390 11 1 0 -3.539811 -2.734543 2.116119 12 1 0 -2.080378 -2.219089 1.223567 13 1 0 -3.539187 -1.187530 1.222176 14 6 0 -3.170161 -4.348365 0.000093 15 1 0 -2.079962 -4.337099 -0.000128 16 1 0 -3.538585 -4.853210 0.893474 17 1 0 -3.538945 -4.853456 -0.892999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509361 0.000000 3 H 2.128548 1.090257 0.000000 4 H 2.128787 1.090263 1.786926 0.000000 5 H 2.128788 1.090262 1.786927 1.786767 0.000000 6 C 1.509324 2.464490 2.685620 2.685817 3.408552 7 H 2.128762 2.685519 2.444143 3.027613 3.679300 8 H 2.129163 3.408821 3.679238 3.679824 4.232301 9 H 2.128894 2.686234 3.028475 2.445155 3.679807 10 C 1.509323 2.464489 2.685399 3.408551 2.686039 11 H 2.128892 2.685818 3.027510 3.679623 2.444945 12 H 2.129162 3.408821 3.679297 4.232300 3.679767 13 H 2.128763 2.685932 2.444353 3.679482 3.028579 14 C 1.509374 2.464914 3.408719 2.686447 2.686226 15 H 2.128822 3.408882 4.231896 3.679959 3.679934 16 H 2.129129 2.686809 3.680268 3.029197 2.445795 17 H 2.129130 2.686556 3.680202 2.445759 3.028472 6 7 8 9 10 6 C 0.000000 7 H 1.090311 0.000000 8 H 1.090273 1.786683 0.000000 9 H 1.090263 1.786725 1.786697 0.000000 10 C 2.464795 2.686295 2.686618 3.408855 0.000000 11 H 3.408854 3.679713 3.680561 4.232244 1.090263 12 H 2.687031 3.029490 2.446585 3.680643 1.090273 13 H 2.685884 2.444948 3.028236 3.679635 1.090313 14 C 2.464910 3.408891 2.687109 2.686341 2.464908 15 H 2.686351 3.680135 2.446271 3.028483 2.686603 16 H 3.409076 4.232371 3.680812 3.680137 2.686599 17 H 2.686857 3.680356 3.029867 2.445976 3.409075 11 12 13 14 15 11 H 0.000000 12 H 1.786697 0.000000 13 H 1.786724 1.786684 0.000000 14 C 2.686751 2.686695 3.408892 0.000000 15 H 3.029496 2.446098 3.680102 1.090257 0.000000 16 H 2.446142 3.028848 3.680388 1.090291 1.786750 17 H 3.680297 3.680647 4.232373 1.090290 1.786750 16 17 16 H 0.000000 17 H 1.786473 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6184051 4.6178891 4.6171047 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0936662542 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 off. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473329. 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) = -214.181272594 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64880 -10.41438 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19651 -0.92558 -0.92556 -0.92553 -0.80742 Alpha occ. eigenvalues -- -0.69900 -0.69896 -0.69892 -0.62247 -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 -- -0.02633 -0.02631 -0.02629 -0.01169 -0.01164 Alpha virt. eigenvalues -- -0.00428 -0.00427 -0.00426 0.03881 0.03885 Alpha virt. eigenvalues -- 0.03886 0.29165 0.29168 0.29170 0.29681 Alpha virt. eigenvalues -- 0.29683 0.37135 0.44836 0.44841 0.44844 Alpha virt. eigenvalues -- 0.54821 0.54825 0.54829 0.62472 0.62473 Alpha virt. eigenvalues -- 0.62486 0.67846 0.67854 0.67856 0.67960 Alpha virt. eigenvalues -- 0.72997 0.73112 0.73114 0.73114 0.73818 Alpha virt. eigenvalues -- 0.73820 0.77904 0.77906 0.77913 1.03587 Alpha virt. eigenvalues -- 1.03589 1.27479 1.27497 1.27524 1.30290 Alpha virt. eigenvalues -- 1.30292 1.30292 1.58827 1.61884 1.61888 Alpha virt. eigenvalues -- 1.61890 1.63899 1.63909 1.69270 1.69285 Alpha virt. eigenvalues -- 1.69298 1.82208 1.82219 1.82223 1.83655 Alpha virt. eigenvalues -- 1.86834 1.86844 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 2.44130 2.44133 2.44140 Alpha virt. eigenvalues -- 2.47221 2.47803 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 2.95955 3.03728 3.03729 Alpha virt. eigenvalues -- 3.03745 3.20500 3.20500 3.20505 3.23300 Alpha virt. eigenvalues -- 3.23310 3.23313 3.32428 3.32436 3.96337 Alpha virt. eigenvalues -- 4.31134 4.33167 4.33174 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 -0.00001 0.00000 -0.00006 2 2S 0.03465 0.00006 0.00006 0.00000 0.00049 3 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 4 2PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 6 3S 0.00362 0.00012 0.00013 0.00000 0.00108 7 3PX 0.00000 0.00034 -0.00059 0.00000 0.00003 8 3PY 0.00000 -0.00058 -0.00033 0.00000 0.00011 9 3PZ 0.00000 0.00000 0.00000 0.00068 0.00000 10 4XX -0.00835 0.00015 -0.00033 0.00000 -0.00022 11 4YY -0.00835 -0.00032 0.00000 0.00000 -0.00021 12 4ZZ -0.00835 0.00010 0.00024 0.00000 -0.00029 13 4XY 0.00000 0.00017 0.00010 0.00000 -0.00003 14 4XZ 0.00000 0.00000 0.00000 -0.00020 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00028 0.00000 16 2 C 1S 0.00000 -0.37578 0.80236 -0.00399 0.44835 17 2S -0.00003 -0.01912 0.04053 -0.00020 0.02192 18 2PX 0.00027 -0.00036 0.00073 0.00000 0.00033 19 2PY 0.00000 0.00013 0.00008 0.00000 -0.00002 20 2PZ 0.00000 0.00000 0.00000 -0.00015 0.00000 21 3S -0.00017 0.00691 -0.01362 0.00006 -0.00472 22 3PX -0.00007 0.00086 -0.00138 0.00001 0.00038 23 3PY 0.00000 -0.00135 -0.00077 0.00000 0.00025 24 3PZ 0.00000 0.00000 0.00001 0.00158 0.00000 25 4XX 0.00027 0.00337 -0.00722 0.00004 -0.00413 26 4YY 0.00001 0.00330 -0.00704 0.00004 -0.00416 27 4ZZ 0.00001 0.00323 -0.00708 0.00004 -0.00414 28 4XY 0.00000 -0.00011 -0.00006 0.00000 0.00002 29 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 31 3 H 1S -0.00002 0.00011 0.00008 0.00000 -0.00018 32 2S -0.00004 -0.00030 0.00247 -0.00001 0.00082 33 3PX -0.00005 0.00000 0.00004 0.00000 -0.00004 34 3PY 0.00002 -0.00008 0.00016 0.00000 0.00005 35 3PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 36 4 H 1S -0.00002 -0.00010 -0.00004 0.00014 -0.00014 37 2S -0.00004 -0.00135 0.00186 0.00070 0.00102 38 3PX -0.00005 -0.00003 0.00002 0.00002 -0.00003 39 3PY -0.00001 0.00011 -0.00004 0.00004 -0.00004 40 3PZ -0.00001 0.00003 -0.00016 -0.00003 -0.00004 41 5 H 1S -0.00002 -0.00010 -0.00004 -0.00014 -0.00014 42 2S -0.00004 -0.00136 0.00186 -0.00072 0.00102 43 3PX -0.00005 -0.00003 0.00002 -0.00002 -0.00003 44 3PY -0.00001 0.00011 -0.00004 -0.00004 -0.00004 45 3PZ 0.00001 -0.00003 0.00016 -0.00003 0.00004 46 6 C 1S 0.00000 -0.14840 -0.38967 -0.70099 0.56637 47 2S -0.00003 -0.00760 -0.01982 -0.03549 0.02789 48 2PX -0.00009 -0.00004 0.00023 0.00017 -0.00015 49 2PY -0.00013 0.00018 0.00021 0.00024 -0.00022 50 2PZ 0.00022 -0.00009 -0.00024 -0.00058 0.00034 51 3S -0.00017 0.00294 0.00717 0.01222 -0.00678 52 3PX 0.00002 0.00078 -0.00138 -0.00001 -0.00002 53 3PY 0.00003 -0.00137 -0.00080 -0.00002 0.00011 54 3PZ -0.00005 0.00004 0.00006 0.00162 0.00025 55 4XX 0.00004 0.00122 0.00348 0.00613 -0.00519 56 4YY 0.00007 0.00139 0.00342 0.00614 -0.00520 57 4ZZ 0.00018 0.00127 0.00337 0.00632 -0.00517 58 4XY 0.00005 -0.00002 0.00005 0.00002 0.00000 59 4XZ -0.00008 0.00003 -0.00009 -0.00003 0.00000 60 4YZ -0.00011 -0.00008 -0.00006 -0.00004 0.00001 61 7 H 1S -0.00002 0.00013 -0.00003 -0.00006 -0.00017 62 2S -0.00004 0.00037 -0.00104 -0.00206 0.00117 63 3PX 0.00001 0.00000 0.00012 0.00003 -0.00003 64 3PY 0.00004 -0.00004 -0.00003 -0.00012 0.00007 65 3PZ -0.00004 -0.00001 0.00000 -0.00009 -0.00001 66 8 H 1S -0.00002 -0.00012 0.00009 -0.00006 -0.00015 67 2S -0.00004 -0.00092 -0.00044 -0.00206 0.00124 68 3PX 0.00003 -0.00002 -0.00008 -0.00012 0.00008 69 3PY 0.00002 0.00009 0.00005 -0.00001 -0.00001 70 3PZ -0.00004 0.00001 0.00000 -0.00009 -0.00001 71 9 H 1S -0.00002 -0.00008 -0.00015 0.00008 -0.00013 72 2S -0.00004 -0.00069 -0.00164 -0.00135 0.00137 73 3PX 0.00001 -0.00005 0.00009 0.00007 -0.00002 74 3PY 0.00001 0.00009 0.00005 0.00010 -0.00004 75 3PZ -0.00005 0.00000 0.00002 0.00007 -0.00006 76 10 C 1S 0.00000 -0.14738 -0.38316 0.70340 0.56808 77 2S -0.00003 -0.00755 -0.01949 0.03561 0.02798 78 2PX -0.00009 -0.00004 0.00023 -0.00017 -0.00015 79 2PY -0.00013 0.00018 0.00021 -0.00025 -0.00022 80 2PZ -0.00022 0.00009 0.00023 -0.00058 -0.00035 81 3S -0.00017 0.00292 0.00706 -0.01227 -0.00681 82 3PX 0.00002 0.00077 -0.00139 0.00002 -0.00002 83 3PY 0.00003 -0.00137 -0.00080 0.00003 0.00011 84 3PZ 0.00005 -0.00004 -0.00005 0.00162 -0.00024 85 4XX 0.00004 0.00121 0.00342 -0.00615 -0.00520 86 4YY 0.00007 0.00138 0.00336 -0.00616 -0.00521 87 4ZZ 0.00018 0.00126 0.00331 -0.00634 -0.00519 88 4XY 0.00005 -0.00002 0.00005 -0.00002 0.00000 89 4XZ 0.00008 -0.00003 0.00009 -0.00003 0.00000 90 4YZ 0.00012 0.00008 0.00006 -0.00004 -0.00001 91 11 H 1S -0.00002 -0.00008 -0.00015 -0.00008 -0.00013 92 2S -0.00004 -0.00068 -0.00163 0.00136 0.00137 93 3PX 0.00001 -0.00005 0.00009 -0.00007 -0.00002 94 3PY 0.00001 0.00009 0.00005 -0.00010 -0.00004 95 3PZ 0.00005 0.00000 -0.00001 0.00007 0.00006 96 12 H 1S -0.00002 -0.00012 0.00009 0.00006 -0.00015 97 2S -0.00004 -0.00091 -0.00042 0.00207 0.00125 98 3PX 0.00003 -0.00002 -0.00008 0.00012 0.00008 99 3PY 0.00002 0.00009 0.00005 0.00001 -0.00001 100 3PZ 0.00004 -0.00001 0.00000 -0.00009 0.00001 101 13 H 1S -0.00002 0.00013 -0.00003 0.00006 -0.00017 102 2S -0.00004 0.00037 -0.00102 0.00207 0.00118 103 3PX 0.00001 0.00000 0.00012 -0.00004 -0.00003 104 3PY 0.00004 -0.00004 -0.00003 0.00012 0.00007 105 3PZ 0.00004 0.00001 0.00000 -0.00009 0.00001 106 14 C 1S 0.00000 0.89511 0.20915 -0.00207 0.37558 107 2S -0.00003 0.04523 0.01049 -0.00010 0.01823 108 2PX -0.00009 -0.00030 0.00008 0.00000 -0.00010 109 2PY 0.00025 0.00076 0.00022 0.00000 0.00024 110 2PZ 0.00000 0.00000 0.00000 -0.00015 0.00000 111 3S -0.00017 -0.01525 -0.00327 0.00003 -0.00346 112 3PX 0.00002 0.00080 -0.00137 0.00001 -0.00003 113 3PY -0.00006 -0.00137 -0.00075 0.00000 0.00054 114 3PZ 0.00000 0.00000 0.00001 0.00158 0.00000 115 4XX 0.00004 -0.00791 -0.00176 0.00002 -0.00352 116 4YY 0.00024 -0.00802 -0.00195 0.00002 -0.00347 117 4ZZ 0.00001 -0.00786 -0.00190 0.00002 -0.00351 118 4XY -0.00009 0.00008 -0.00007 0.00000 -0.00001 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00014 0.00000 121 15 H 1S -0.00002 -0.00003 0.00014 0.00000 -0.00017 122 2S -0.00004 0.00215 0.00132 -0.00001 0.00068 123 3PX 0.00003 0.00016 0.00003 0.00000 0.00005 124 3PY -0.00004 0.00008 0.00004 0.00000 -0.00003 125 3PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 126 16 H 1S -0.00002 0.00002 -0.00009 -0.00014 -0.00014 127 2S -0.00004 0.00238 0.00011 -0.00072 0.00080 128 3PX 0.00001 -0.00011 0.00006 -0.00003 -0.00001 129 3PY -0.00005 -0.00001 0.00001 -0.00004 -0.00004 130 3PZ 0.00001 0.00014 0.00008 -0.00003 0.00003 131 17 H 1S -0.00002 0.00002 -0.00009 0.00014 -0.00014 132 2S -0.00004 0.00238 0.00012 0.00071 0.00080 133 3PX 0.00001 -0.00011 0.00006 0.00003 -0.00001 134 3PY -0.00005 -0.00001 0.00001 0.00004 -0.00004 135 3PZ -0.00001 -0.00014 -0.00008 -0.00003 -0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -1.19651 -0.92558 -0.92556 -0.92553 -0.80742 1 1 N 1S -0.18456 -0.00003 0.00000 0.00002 -0.10170 2 2S 0.37967 0.00008 0.00000 -0.00005 0.23465 3 2PX -0.00003 0.10946 -0.00031 -0.21098 0.00005 4 2PY 0.00004 -0.21099 0.00047 -0.10945 -0.00001 5 2PZ 0.00000 0.00056 0.23770 -0.00006 0.00000 6 3S 0.43070 0.00009 0.00000 -0.00007 0.36806 7 3PX -0.00005 0.05430 -0.00015 -0.10468 0.00002 8 3PY 0.00004 -0.10474 0.00023 -0.05432 -0.00001 9 3PZ 0.00000 0.00028 0.11794 -0.00003 0.00000 10 4XX -0.00501 -0.00629 0.00002 0.01214 -0.00606 11 4YY -0.00500 0.01172 -0.00003 -0.00162 -0.00606 12 4ZZ -0.00500 -0.00543 0.00001 -0.01052 -0.00606 13 4XY 0.00000 -0.00700 0.00001 -0.00364 0.00000 14 4XZ 0.00000 0.00002 0.00788 0.00000 0.00000 15 4YZ 0.00000 0.00002 0.01117 0.00000 0.00000 16 2 C 1S -0.05893 0.07752 -0.00021 -0.14947 0.07369 17 2S 0.11090 -0.15212 0.00041 0.29332 -0.14709 18 2PX 0.07389 -0.01390 0.00004 0.02677 0.12427 19 2PY 0.00000 -0.03913 0.00009 -0.02030 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0.69480 48 2PX 0.74304 49 2PY 0.71989 50 2PZ 0.62786 51 3S 0.60785 52 3PX 0.32403 53 3PY 0.29703 54 3PZ 0.18948 55 4XX -0.00680 56 4YY -0.00799 57 4ZZ -0.00551 58 4XY 0.00437 59 4XZ 0.00579 60 4YZ 0.00976 61 7 H 1S 0.52573 62 2S 0.28083 63 3PX 0.00268 64 3PY 0.00752 65 3PZ 0.00166 66 8 H 1S 0.52572 67 2S 0.28076 68 3PX 0.00812 69 3PY 0.00208 70 3PZ 0.00166 71 9 H 1S 0.52574 72 2S 0.28078 73 3PX 0.00268 74 3PY 0.00306 75 3PZ 0.00612 76 10 C 1S 1.99207 77 2S 0.69480 78 2PX 0.74305 79 2PY 0.71988 80 2PZ 0.62787 81 3S 0.60785 82 3PX 0.32405 83 3PY 0.29701 84 3PZ 0.18948 85 4XX -0.00680 86 4YY -0.00799 87 4ZZ -0.00551 88 4XY 0.00436 89 4XZ 0.00580 90 4YZ 0.00975 91 11 H 1S 0.52574 92 2S 0.28078 93 3PX 0.00268 94 3PY 0.00306 95 3PZ 0.00612 96 12 H 1S 0.52572 97 2S 0.28076 98 3PX 0.00812 99 3PY 0.00208 100 3PZ 0.00166 101 13 H 1S 0.52573 102 2S 0.28083 103 3PX 0.00268 104 3PY 0.00753 105 3PZ 0.00166 106 14 C 1S 1.99207 107 2S 0.69479 108 2PX 0.74295 109 2PY 0.58185 110 2PZ 0.76598 111 3S 0.60791 112 3PX 0.32400 113 3PY 0.13575 114 3PZ 0.35094 115 4XX -0.00681 116 4YY -0.00352 117 4ZZ -0.00848 118 4XY 0.00651 119 4XZ 0.00365 120 4YZ 0.00825 121 15 H 1S 0.52574 122 2S 0.28076 123 3PX 0.00812 124 3PY 0.00145 125 3PZ 0.00229 126 16 H 1S 0.52571 127 2S 0.28076 128 3PX 0.00267 129 3PY 0.00319 130 3PZ 0.00600 131 17 H 1S 0.52571 132 2S 0.28076 133 3PX 0.00268 134 3PY 0.00319 135 3PZ 0.00600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780204 0.240638 -0.028878 -0.028861 -0.028861 0.240706 2 C 0.240638 4.928806 0.390115 0.390112 0.390112 -0.045963 3 H -0.028878 0.390115 0.499952 -0.023018 -0.023018 -0.002999 4 H -0.028861 0.390112 -0.023018 0.499912 -0.023032 -0.002990 5 H -0.028861 0.390112 -0.023018 -0.023032 0.499911 0.003866 6 C 0.240706 -0.045963 -0.002999 -0.002990 0.003866 4.928831 7 H -0.028856 -0.003000 0.003165 -0.000390 0.000011 0.390100 8 H -0.028830 0.003863 0.000010 0.000011 -0.000192 0.390101 9 H -0.028848 -0.002996 -0.000389 0.003159 0.000010 0.390107 10 C 0.240706 -0.045963 -0.002995 0.003866 -0.002995 -0.045940 11 H -0.028848 -0.002994 -0.000391 0.000011 0.003160 0.003863 12 H -0.028829 0.003863 0.000011 -0.000192 0.000010 -0.002987 13 H -0.028856 -0.003002 0.003164 0.000011 -0.000389 -0.002993 14 C 0.240706 -0.045899 0.003864 -0.002990 -0.002987 -0.045908 15 H -0.028857 0.003863 -0.000193 0.000010 0.000010 -0.002985 16 H -0.028832 -0.002992 0.000010 -0.000389 0.003155 0.003860 17 H -0.028831 -0.002990 0.000011 0.003155 -0.000390 -0.002993 7 8 9 10 11 12 1 N -0.028856 -0.028830 -0.028848 0.240706 -0.028848 -0.028829 2 C -0.003000 0.003863 -0.002996 -0.045963 -0.002994 0.003863 3 H 0.003165 0.000010 -0.000389 -0.002995 -0.000391 0.000011 4 H -0.000390 0.000011 0.003159 0.003866 0.000011 -0.000192 5 H 0.000011 -0.000192 0.000010 -0.002995 0.003160 0.000010 6 C 0.390100 0.390101 0.390107 -0.045940 0.003863 -0.002987 7 H 0.499975 -0.023033 -0.023033 -0.002996 0.000010 -0.000388 8 H -0.023033 0.499868 -0.023032 -0.002984 0.000010 0.003151 9 H -0.023033 -0.023032 0.499921 0.003863 -0.000192 0.000010 10 C -0.002996 -0.002984 0.003863 4.928831 0.390107 0.390101 11 H 0.000010 0.000010 -0.000192 0.390107 0.499921 -0.023032 12 H -0.000388 0.003151 0.000010 0.390101 -0.023032 0.499868 13 H 0.003161 -0.000390 0.000011 0.390100 -0.023033 -0.023033 14 C 0.003863 -0.002989 -0.002986 -0.045908 -0.002989 -0.002987 15 H 0.000010 0.003154 -0.000390 -0.002989 -0.000389 0.003155 16 H -0.000192 0.000010 0.000011 -0.002989 0.003153 -0.000389 17 H 0.000011 -0.000388 0.003154 0.003860 0.000010 0.000011 13 14 15 16 17 1 N -0.028856 0.240706 -0.028857 -0.028832 -0.028831 2 C -0.003002 -0.045899 0.003863 -0.002992 -0.002990 3 H 0.003164 0.003864 -0.000193 0.000010 0.000011 4 H 0.000011 -0.002990 0.000010 -0.000389 0.003155 5 H -0.000389 -0.002987 0.000010 0.003155 -0.000390 6 C -0.002993 -0.045908 -0.002985 0.003860 -0.002993 7 H 0.003161 0.003863 0.000010 -0.000192 0.000011 8 H -0.000390 -0.002989 0.003154 0.000010 -0.000388 9 H 0.000011 -0.002986 -0.000390 0.000011 0.003154 10 C 0.390100 -0.045908 -0.002989 -0.002989 0.003860 11 H -0.023033 -0.002989 -0.000389 0.003153 0.000010 12 H -0.023033 -0.002987 0.003155 -0.000389 0.000011 13 H 0.499976 0.003863 0.000010 0.000011 -0.000192 14 C 0.003863 4.928871 0.390107 0.390096 0.390096 15 H 0.000010 0.390107 0.499885 -0.023023 -0.023023 16 H 0.000011 0.390096 -0.023023 0.499879 -0.023051 17 H -0.000192 0.390096 -0.023023 -0.023051 0.499879 Mulliken charges: 1 1 N -0.396775 2 C -0.195571 3 H 0.181578 4 H 0.181617 5 H 0.181617 6 C -0.195675 7 H 0.181582 8 H 0.181659 9 H 0.181621 10 C -0.195675 11 H 0.181621 12 H 0.181658 13 H 0.181582 14 C -0.195825 15 H 0.181643 16 H 0.181671 17 H 0.181671 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.396775 2 C 0.349241 6 C 0.349187 10 C 0.349187 14 C 0.349160 Electronic spatial extent (au): = 3754.4248 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -17.6441 Y= -14.0507 Z= 0.0000 Tot= 22.5552 Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.9720 YY= 15.2657 ZZ= -25.8394 XY= 51.6144 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 29.5059 YY= 5.7996 ZZ= -35.3055 XY= 51.6144 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.5747 YYY= 105.6847 ZZZ= 0.0000 XYY= -55.5117 XXY= -114.0094 XXZ= 0.0002 XZZ= 95.4874 YZZ= 76.3879 YYZ= -0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1369.4997 YYYY= -1136.7974 ZZZZ= -171.5282 XXXY= -133.2570 XXXZ= -0.0013 YYYX= -397.6973 YYYZ= 0.0022 ZZZX= -0.0025 ZZZY= 0.0014 XXYY= -79.6474 XXZZ= -413.2079 YYZZ= -282.9808 XXYZ= -0.0024 YYXZ= 0.0015 ZZXY= -277.7491 N-N= 2.130936662542D+02 E-N=-9.116469592600D+02 KE= 2.120109215717D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648796 21.960525 2 O -10.414376 15.884836 3 O -10.414372 15.884829 4 O -10.414369 15.884885 5 O -10.414353 15.881061 6 O -1.196508 1.779511 7 O -0.925575 1.425074 8 O -0.925559 1.425143 9 O -0.925532 1.425180 10 O -0.807424 1.477354 11 O -0.698997 1.209742 12 O -0.698957 1.209915 13 O -0.698922 1.209907 14 O -0.622465 1.005155 15 O -0.622452 1.005110 16 O -0.580338 1.123477 17 O -0.580317 1.123465 18 O -0.580304 1.123488 19 O -0.579373 1.322272 20 O -0.579342 1.322162 21 O -0.579307 1.322370 22 V -0.133030 1.097292 23 V -0.068608 1.894354 24 V -0.066689 1.236027 25 V -0.066644 1.236366 26 V -0.066617 1.237117 27 V -0.026326 1.422934 28 V -0.026308 1.422581 29 V -0.026286 1.422820 30 V -0.011689 0.925645 31 V -0.011638 0.925639 32 V -0.004280 1.251237 33 V -0.004267 1.251565 34 V -0.004264 1.251831 35 V 0.038814 1.082569 36 V 0.038849 1.082547 37 V 0.038857 1.082524 38 V 0.291650 1.860847 39 V 0.291681 1.860979 40 V 0.291705 1.861125 41 V 0.296806 1.612299 42 V 0.296831 1.612383 43 V 0.371351 2.562424 44 V 0.448360 1.799256 45 V 0.448407 1.799343 46 V 0.448443 1.799506 47 V 0.548210 2.690249 48 V 0.548246 2.690245 49 V 0.548295 2.690310 50 V 0.624716 2.184448 51 V 0.624734 2.184602 52 V 0.624859 2.186144 53 V 0.678461 2.038874 54 V 0.678536 2.038843 55 V 0.678558 2.037491 56 V 0.679598 2.465880 57 V 0.729975 2.008736 58 V 0.731120 2.541929 59 V 0.731141 2.542669 60 V 0.731142 2.542344 61 V 0.738176 2.409450 62 V 0.738202 2.409553 63 V 0.779044 2.514887 64 V 0.779064 2.514807 65 V 0.779126 2.514555 66 V 1.035866 2.366836 67 V 1.035890 2.366923 68 V 1.274794 2.475701 69 V 1.274974 2.475912 70 V 1.275235 2.476188 71 V 1.302901 2.559977 72 V 1.302916 2.559994 73 V 1.302922 2.559979 74 V 1.588265 3.270581 75 V 1.618844 3.118170 76 V 1.618881 3.118234 77 V 1.618899 3.119118 78 V 1.638990 2.948443 79 V 1.639092 2.948556 80 V 1.692705 3.372733 81 V 1.692851 3.372627 82 V 1.692983 3.371766 83 V 1.822080 2.892664 84 V 1.822192 2.892657 85 V 1.822227 2.892517 86 V 1.836548 2.834178 87 V 1.868336 3.234557 88 V 1.868444 3.234808 89 V 1.868538 3.235052 90 V 1.906021 3.698967 91 V 1.912969 3.202102 92 V 1.912985 3.201998 93 V 1.913116 3.202142 94 V 1.923460 3.138632 95 V 1.923567 3.138731 96 V 2.104822 3.465380 97 V 2.104920 3.465484 98 V 2.104963 3.465447 99 V 2.218048 3.347106 100 V 2.218224 3.347384 101 V 2.218225 3.347397 102 V 2.407139 3.679433 103 V 2.407157 3.679474 104 V 2.441301 3.627558 105 V 2.441334 3.627514 106 V 2.441398 3.626682 107 V 2.472211 3.568567 108 V 2.478034 3.770112 109 V 2.478319 3.769244 110 V 2.478357 3.768868 111 V 2.663793 3.788119 112 V 2.663846 3.788162 113 V 2.663921 3.788254 114 V 2.712466 4.020494 115 V 2.712583 4.020655 116 V 2.752539 4.201717 117 V 2.752546 4.201683 118 V 2.752734 4.202113 119 V 2.959545 4.909016 120 V 3.037281 4.950816 121 V 3.037290 4.950878 122 V 3.037450 4.951042 123 V 3.204999 5.056030 124 V 3.204999 5.056073 125 V 3.205049 5.055977 126 V 3.233001 5.098545 127 V 3.233103 5.098557 128 V 3.233125 5.098516 129 V 3.324282 5.146612 130 V 3.324357 5.146560 131 V 3.963372 10.541530 132 V 4.311341 10.095344 133 V 4.331665 10.115328 134 V 4.331743 10.115422 135 V 4.331781 10.115518 Total kinetic energy from orbitals= 2.120109215717D+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]+ Optimisation Storage needed: 55694 in NPA, 73609 in NBO ( 917502385 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 -0.81909 3 N 1 S Ryd( 3S) 0.00062 1.57291 4 N 1 S Ryd( 4S) 0.00000 3.84428 5 N 1 px Val( 2p) 1.34534 -0.49711 6 N 1 px Ryd( 3p) 0.00024 0.77522 7 N 1 py Val( 2p) 1.34532 -0.49712 8 N 1 py Ryd( 3p) 0.00024 0.77526 9 N 1 pz Val( 2p) 1.34531 -0.49711 10 N 1 pz Ryd( 3p) 0.00024 0.77525 11 N 1 dxy Ryd( 3d) 0.00082 1.85568 12 N 1 dxz Ryd( 3d) 0.00082 1.85552 13 N 1 dyz Ryd( 3d) 0.00094 1.99876 14 N 1 dx2y2 Ryd( 3d) 0.00103 2.10571 15 N 1 dz2 Ryd( 3d) 0.00097 2.03430 16 C 2 S Cor( 1S) 1.99947 -10.29168 17 C 2 S Val( 2S) 1.11525 -0.47645 18 C 2 S Ryd( 3S) 0.00132 1.10864 19 C 2 S Ryd( 4S) 0.00001 4.13155 20 C 2 px Val( 2p) 0.77868 -0.26206 21 C 2 px Ryd( 3p) 0.00326 0.39773 22 C 2 py Val( 2p) 1.28773 -0.30155 23 C 2 py Ryd( 3p) 0.00307 0.52477 24 C 2 pz Val( 2p) 1.28775 -0.30155 25 C 2 pz Ryd( 3p) 0.00307 0.52489 26 C 2 dxy Ryd( 3d) 0.00041 1.99995 27 C 2 dxz Ryd( 3d) 0.00041 2.00016 28 C 2 dyz Ryd( 3d) 0.00070 2.18704 29 C 2 dx2y2 Ryd( 3d) 0.00134 2.14371 30 C 2 dz2 Ryd( 3d) 0.00091 2.17253 31 H 3 S Val( 1S) 0.72996 -0.09204 32 H 3 S Ryd( 2S) 0.00050 0.47472 33 H 3 px Ryd( 2p) 0.00012 2.17444 34 H 3 py Ryd( 2p) 0.00033 2.75747 35 H 3 pz Ryd( 2p) 0.00006 2.17017 36 H 4 S Val( 1S) 0.72992 -0.09200 37 H 4 S Ryd( 2S) 0.00050 0.47462 38 H 4 px Ryd( 2p) 0.00012 2.17464 39 H 4 py Ryd( 2p) 0.00012 2.31687 40 H 4 pz Ryd( 2p) 0.00026 2.61064 41 H 5 S Val( 1S) 0.72993 -0.09200 42 H 5 S Ryd( 2S) 0.00050 0.47462 43 H 5 px Ryd( 2p) 0.00012 2.17469 44 H 5 py Ryd( 2p) 0.00012 2.31706 45 H 5 pz Ryd( 2p) 0.00026 2.61041 46 C 6 S Cor( 1S) 1.99947 -10.29169 47 C 6 S Val( 2S) 1.11520 -0.47644 48 C 6 S Ryd( 3S) 0.00132 1.10844 49 C 6 S Ryd( 4S) 0.00001 4.13164 50 C 6 px Val( 2p) 1.23136 -0.29717 51 C 6 px Ryd( 3p) 0.00309 0.51086 52 C 6 py Val( 2p) 1.17455 -0.29279 53 C 6 py Ryd( 3p) 0.00311 0.49646 54 C 6 pz Val( 2p) 0.94842 -0.27521 55 C 6 pz Ryd( 3p) 0.00320 0.44005 56 C 6 dxy Ryd( 3d) 0.00048 2.00795 57 C 6 dxz Ryd( 3d) 0.00056 1.96835 58 C 6 dyz Ryd( 3d) 0.00095 2.08279 59 C 6 dx2y2 Ryd( 3d) 0.00088 2.29198 60 C 6 dz2 Ryd( 3d) 0.00089 2.15217 61 H 7 S Val( 1S) 0.72994 -0.09206 62 H 7 S Ryd( 2S) 0.00050 0.47472 63 H 7 px Ryd( 2p) 0.00008 2.23150 64 H 7 py Ryd( 2p) 0.00037 2.75333 65 H 7 pz Ryd( 2p) 0.00005 2.11721 66 H 8 S Val( 1S) 0.72988 -0.09196 67 H 8 S Ryd( 2S) 0.00050 0.47452 68 H 8 px Ryd( 2p) 0.00039 2.83236 69 H 8 py Ryd( 2p) 0.00006 2.15259 70 H 8 pz Ryd( 2p) 0.00005 2.11730 71 H 9 S Val( 1S) 0.72991 -0.09199 72 H 9 S Ryd( 2S) 0.00050 0.47461 73 H 9 px Ryd( 2p) 0.00008 2.23125 74 H 9 py Ryd( 2p) 0.00010 2.29230 75 H 9 pz Ryd( 2p) 0.00032 2.57868 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) 1.23139 -0.29717 81 C 10 px Ryd( 3p) 0.00309 0.51087 82 C 10 py Val( 2p) 1.17452 -0.29278 83 C 10 py Ryd( 3p) 0.00311 0.49646 84 C 10 pz Val( 2p) 0.94842 -0.27522 85 C 10 pz Ryd( 3p) 0.00320 0.44005 86 C 10 dxy Ryd( 3d) 0.00048 2.00764 87 C 10 dxz Ryd( 3d) 0.00056 1.96868 88 C 10 dyz Ryd( 3d) 0.00095 2.08246 89 C 10 dx2y2 Ryd( 3d) 0.00089 2.29229 90 C 10 dz2 Ryd( 3d) 0.00089 2.15217 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 2.23154 94 H 11 py Ryd( 2p) 0.00010 2.29200 95 H 11 pz Ryd( 2p) 0.00032 2.57869 96 H 12 S Val( 1S) 0.72988 -0.09196 97 H 12 S Ryd( 2S) 0.00050 0.47453 98 H 12 px Ryd( 2p) 0.00039 2.83237 99 H 12 py Ryd( 2p) 0.00006 2.15253 100 H 12 pz Ryd( 2p) 0.00005 2.11736 101 H 13 S Val( 1S) 0.72993 -0.09206 102 H 13 S Ryd( 2S) 0.00050 0.47472 103 H 13 px Ryd( 2p) 0.00008 2.23125 104 H 13 py Ryd( 2p) 0.00037 2.75363 105 H 13 pz Ryd( 2p) 0.00005 2.11715 106 C 14 S Cor( 1S) 1.99947 -10.29170 107 C 14 S Val( 2S) 1.11521 -0.47645 108 C 14 S Ryd( 3S) 0.00132 1.10823 109 C 14 S Ryd( 4S) 0.00001 4.13165 110 C 14 px Val( 2p) 1.23119 -0.29717 111 C 14 px Ryd( 3p) 0.00309 0.51061 112 C 14 py Val( 2p) 0.83541 -0.26643 113 C 14 py Ryd( 3p) 0.00324 0.41181 114 C 14 pz Val( 2p) 1.28778 -0.30158 115 C 14 pz Ryd( 3p) 0.00307 0.52474 116 C 14 dxy Ryd( 3d) 0.00060 1.94890 117 C 14 dxz Ryd( 3d) 0.00044 2.02708 118 C 14 dyz Ryd( 3d) 0.00067 2.16013 119 C 14 dx2y2 Ryd( 3d) 0.00115 2.19492 120 C 14 dz2 Ryd( 3d) 0.00091 2.17211 121 H 15 S Val( 1S) 0.72990 -0.09197 122 H 15 S Ryd( 2S) 0.00050 0.47458 123 H 15 px Ryd( 2p) 0.00039 2.83237 124 H 15 py Ryd( 2p) 0.00005 2.09966 125 H 15 pz Ryd( 2p) 0.00006 2.17015 126 H 16 S Val( 1S) 0.72989 -0.09200 127 H 16 S Ryd( 2S) 0.00050 0.47458 128 H 16 px Ryd( 2p) 0.00008 2.23113 129 H 16 py Ryd( 2p) 0.00016 2.26056 130 H 16 pz Ryd( 2p) 0.00026 2.61047 131 H 17 S Val( 1S) 0.72989 -0.09200 132 H 17 S Ryd( 2S) 0.00050 0.47459 133 H 17 px Ryd( 2p) 0.00008 2.23125 134 H 17 py Ryd( 2p) 0.00016 2.26073 135 H 17 pz Ryd( 2p) 0.00026 2.61019 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.29508 1.99950 5.28967 0.00591 7.29508 C 2 -0.48338 1.99947 4.46941 0.01450 6.48338 H 3 0.26904 0.00000 0.72996 0.00100 0.73096 H 4 0.26907 0.00000 0.72992 0.00100 0.73093 H 5 0.26907 0.00000 0.72993 0.00100 0.73093 C 6 -0.48351 1.99947 4.46954 0.01450 6.48351 H 7 0.26906 0.00000 0.72994 0.00100 0.73094 H 8 0.26912 0.00000 0.72988 0.00100 0.73088 H 9 0.26909 0.00000 0.72991 0.00100 0.73091 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 0.26912 0.00000 0.72988 0.00100 0.73088 H 13 0.26906 0.00000 0.72993 0.00100 0.73094 C 14 -0.48355 1.99947 4.46958 0.01450 6.48355 H 15 0.26909 0.00000 0.72990 0.00100 0.73091 H 16 0.26911 0.00000 0.72989 0.00100 0.73089 H 17 0.26911 0.00000 0.72989 0.00100 0.73089 ======================================================================= * 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 0.04323 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17044 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98450) BD ( 1) N 1 - C 2 ( 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 0.8659 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0154 0.0089 ( 33.65%) 0.5801* C 2 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.8884 -0.0377 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0352 0.0203 2. (1.98451) 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 0.2886 0.0000 0.4081 -0.0001 -0.7070 0.0001 0.0048 -0.0084 -0.0119 -0.0017 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 -0.2958 -0.0125 -0.4189 -0.0178 0.7254 0.0308 0.0110 -0.0191 -0.0271 -0.0039 0.0203 3. (1.98451) BD ( 1) N 1 - C 10 ( 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 0.2885 0.0000 0.4082 -0.0001 0.7070 -0.0001 0.0048 0.0084 0.0119 -0.0017 0.0089 ( 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 -0.2957 -0.0125 -0.4190 -0.0178 -0.7253 -0.0308 0.0110 0.0191 0.0271 -0.0039 0.0203 4. (1.98452) 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 -0.2886 0.0000 0.8163 -0.0001 -0.0001 0.0000 0.0097 0.0000 0.0000 0.0120 0.0089 ( 33.65%) 0.5801* C 14 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.2962 0.0126 -0.8375 -0.0356 0.0001 0.0000 0.0221 0.0000 0.0000 0.0273 0.0203 5. (1.99118) BD ( 1) C 2 - H 3 ( 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 -0.2616 -0.0221 0.8162 -0.0144 0.0001 0.0000 -0.0082 0.0000 0.0000 -0.0183 -0.0110 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0110 -0.0202 0.0000 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 -0.2619 -0.0221 -0.4079 0.0072 -0.7069 0.0125 0.0041 0.0072 0.0162 -0.0043 0.0133 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0110 0.0101 0.0175 7. (1.99118) 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 -0.2620 -0.0221 -0.4081 0.0072 0.7067 -0.0125 0.0041 -0.0072 -0.0162 -0.0043 0.0132 ( 36.53%) 0.6044* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0110 0.0101 -0.0175 8. (1.99117) BD ( 1) C 6 - H 7 ( 63.47%) 0.7967* C 6 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.2980 0.0142 0.8034 -0.0016 0.0218 -0.0222 -0.0141 -0.0013 0.0042 -0.0134 -0.0112 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 -0.0221 0.0032 9. (1.99119) BD ( 1) C 6 - H 8 ( 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 0.8567 -0.0063 -0.0120 0.0128 0.0217 -0.0222 -0.0025 0.0044 0.0001 0.0193 -0.0112 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0227 -0.0019 0.0032 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 -0.2972 0.0142 -0.4208 0.0200 -0.6850 -0.0097 0.0082 0.0115 0.0163 -0.0029 0.0070 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0058 0.0083 0.0207 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 -0.2979 0.0142 -0.4203 0.0200 0.6850 0.0097 0.0082 -0.0116 -0.0163 -0.0029 0.0070 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 0.0083 -0.0207 12. (1.99119) BD ( 1) C 10 - H 12 ( 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 0.8567 -0.0063 -0.0126 0.0128 -0.0213 0.0222 -0.0025 -0.0043 -0.0001 0.0193 -0.0112 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0227 -0.0018 -0.0032 13. (1.99117) BD ( 1) C 10 - H 13 ( 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 -0.2974 0.0142 0.8036 -0.0016 -0.0222 0.0222 -0.0141 0.0014 -0.0042 -0.0134 -0.0112 ( 36.53%) 0.6044* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 -0.0221 -0.0032 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 0.8567 -0.0062 0.0252 -0.0257 -0.0002 0.0000 0.0051 0.0000 0.0000 0.0194 -0.0110 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0228 0.0037 0.0000 15. (1.99118) BD ( 1) C 14 - H 16 ( 63.47%) 0.7967* C 14 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.2972 0.0142 -0.3829 -0.0184 0.7069 -0.0125 0.0059 -0.0129 -0.0122 0.0007 0.0132 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0058 0.0138 -0.0175 16. (1.99118) BD ( 1) C 14 - H 17 ( 63.47%) 0.7967* C 14 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.2975 0.0142 -0.3831 -0.0184 -0.7067 0.0125 0.0059 0.0129 0.0122 0.0007 0.0132 ( 36.53%) 0.6044* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 0.0138 0.0175 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 -0.0003 0.0000 0.0000 0.0000 0.0000 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 0.0001 0.0000 0.0001 0.0000 -0.0002 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 0.0001 0.0000 0.0002 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 -0.0003 0.0000 0.0000 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 0.0032 0.0000 0.0000 0.0002 0.0000 0.0005 0.0000 0.0000 0.8163 0.0000 0.0000 -0.2891 -0.5001 23. (0.00070) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8172 -0.5763 0.0000 0.0000 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 0.0000 -0.0007 0.0000 0.0013 0.0000 0.0000 -0.0022 0.0000 0.0000 0.0015 0.0019 25. (0.00058) RY*( 4) N 1 s( 0.00%)p 1.00( 5.73%)d16.47( 94.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0200 -0.2384 0.0000 0.5596 0.7935 0.0000 0.0000 26. (0.00058) RY*( 5) N 1 s( 0.00%)p 1.00( 5.72%)d16.48( 94.28%) 0.0000 0.0000 0.0003 0.0001 -0.0163 -0.1955 0.0116 0.1363 0.0000 -0.0002 -0.3241 0.0000 0.0000 -0.9153 0.0001 27. (0.00058) RY*( 6) N 1 s( 0.00%)p 1.00( 5.73%)d16.47( 94.27%) 0.0000 0.0000 0.0002 0.0000 0.0115 0.1392 0.0164 0.1936 0.0000 0.0000 -0.4581 0.0000 0.0000 0.1612 -0.8408 28. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 94.32%)d 0.06( 5.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9712 -0.0001 0.1374 0.1948 -0.0001 0.0000 29. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 94.24%)d 0.06( 5.76%) 0.0000 0.0000 0.0008 0.0000 -0.0048 0.9708 0.0000 0.0003 0.0000 0.0000 0.0004 0.0000 -0.0001 -0.2074 0.1208 30. (0.00022) RY*( 9) N 1 s( 0.00%)p 1.00( 94.40%)d 0.06( 5.60%) 0.0000 0.0000 0.0014 0.0000 0.0000 0.0006 0.0047 -0.9716 0.0000 0.0000 -0.1363 -0.0001 -0.0001 -0.0965 -0.1677 31. (0.00000) RY*(10) N 1 s(100.00%) 32. (0.00304) RY*( 1) C 2 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0006 -0.0219 -0.9490 0.0000 0.0000 -0.3019 0.0000 0.0000 -0.0441 -0.0762 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 0.0000 0.0000 0.0000 0.0000 0.0219 0.9490 0.0000 0.3020 0.0880 0.0000 0.0000 34. (0.00145) RY*( 3) C 2 s( 61.21%)p 0.61( 37.06%)d 0.03( 1.73%) 0.0000 -0.0061 0.7823 0.0071 0.0437 -0.6072 0.0000 0.0008 0.0000 0.0000 0.0002 0.0000 0.0000 0.1140 -0.0658 35. (0.00027) RY*( 4) C 2 s( 36.85%)p 1.64( 60.50%)d 0.07( 2.66%) 0.0000 0.0160 0.5760 0.1908 -0.0339 0.7771 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.1412 -0.0816 36. (0.00001) RY*( 5) C 2 s( 0.00%)p 1.00( 9.20%)d 9.87( 90.80%) 37. (0.00001) RY*( 6) C 2 s( 0.00%)p 1.00( 9.20%)d 9.87( 90.80%) 38. (0.00001) RY*( 7) C 2 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 39. (0.00002) RY*( 8) C 2 s( 4.29%)p 0.10( 0.42%)d22.22( 95.30%) 40. (0.00001) RY*( 9) C 2 s( 1.35%)p 0.48( 0.65%)d72.40( 98.00%) 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 -0.0218 0.0407 0.0000 43. (0.00006) 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 -0.0220 -0.0205 -0.0351 47. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00006) 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 -0.0220 -0.0206 0.0351 51. (0.00005) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 52. (0.00006) 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 0.0002 0.0000 0.0181 0.7849 -0.0123 -0.5333 0.0003 0.0120 -0.0836 0.1616 -0.1103 -0.2314 0.0062 55. (0.00304) RY*( 2) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0099 0.4298 0.0149 0.6450 0.0126 0.5477 -0.0632 0.0784 0.1185 0.0282 0.2717 56. (0.00145) RY*( 3) C 6 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0071 -0.0146 0.2020 -0.0207 0.2866 0.0357 -0.4959 0.0358 -0.0620 -0.0877 -0.0127 0.0658 57. (0.00027) RY*( 4) C 6 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5761 0.1910 0.0113 -0.2588 0.0160 -0.3663 -0.0276 0.6344 0.0444 -0.0769 -0.1087 -0.0158 0.0816 58. (0.00001) RY*( 5) C 6 s( 0.43%)p 2.79( 1.19%)d99.99( 98.39%) 59. (0.00001) RY*( 6) C 6 s( 1.19%)p 2.91( 3.47%)d79.88( 95.34%) 60. (0.00001) RY*( 7) C 6 s( 2.39%)p 1.29( 3.10%)d39.48( 94.51%) 61. (0.00001) RY*( 8) C 6 s( 0.05%)p99.99( 5.24%)d99.99( 94.72%) 62. (0.00001) RY*( 9) C 6 s( 1.58%)p 4.56( 7.21%)d57.69( 91.21%) 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 -0.0116 0.0442 -0.0064 65. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00005) 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 0.0457 0.0039 -0.0065 69. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00005) 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 -0.0116 -0.0166 -0.0416 73. (0.00005) 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 0.0002 0.0000 0.0181 0.7851 -0.0123 -0.5331 -0.0003 -0.0120 -0.0836 -0.1617 0.1102 -0.2314 0.0062 77. (0.00304) RY*( 2) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0099 0.4296 0.0149 0.6451 -0.0126 -0.5478 -0.0631 -0.0785 -0.1185 0.0283 0.2717 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 -0.0146 0.2020 -0.0207 0.2866 -0.0357 0.4959 0.0358 0.0620 0.0877 -0.0127 0.0658 79. (0.00027) RY*( 4) C 10 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5761 0.1910 0.0113 -0.2587 0.0160 -0.3664 0.0276 -0.6344 0.0444 0.0769 0.1087 -0.0158 0.0816 80. (0.00001) RY*( 5) C 10 s( 0.43%)p 2.79( 1.19%)d99.99( 98.39%) 81. (0.00001) RY*( 6) C 10 s( 1.19%)p 2.91( 3.47%)d79.89( 95.34%) 82. (0.00001) RY*( 7) C 10 s( 2.39%)p 1.29( 3.09%)d39.48( 94.51%) 83. (0.00001) RY*( 8) C 10 s( 0.05%)p99.99( 5.24%)d99.99( 94.72%) 84. (0.00001) RY*( 9) C 10 s( 1.58%)p 4.56( 7.21%)d57.69( 91.21%) 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 -0.0117 -0.0166 0.0416 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 0.0038 0.0065 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 -0.0116 0.0442 0.0064 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 0.0001 0.0000 -0.0206 -0.8946 -0.0073 -0.3167 0.0000 0.0000 -0.2071 0.0000 0.0000 0.2240 -0.0761 99. (0.00304) RY*( 2) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0219 0.9491 0.0000 -0.0177 0.3138 0.0000 0.0000 100. (0.00145) RY*( 3) C 14 s( 61.15%)p 0.61( 37.12%)d 0.03( 1.73%) 0.0000 -0.0061 0.7819 0.0071 -0.0146 0.2029 0.0413 -0.5728 0.0000 0.0000 -0.0715 0.0000 0.0000 -0.0887 -0.0658 101. (0.00027) RY*( 4) C 14 s( 36.91%)p 1.64( 60.44%)d 0.07( 2.66%) 0.0000 0.0160 0.5764 0.1912 0.0113 -0.2591 -0.0319 0.7322 0.0000 0.0000 -0.0888 0.0000 0.0000 -0.1097 -0.0816 102. (0.00002) RY*( 5) C 14 s( 1.69%)p 2.70( 4.56%)d55.59( 93.76%) 103. (0.00001) RY*( 6) C 14 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 104. (0.00001) RY*( 7) C 14 s( 0.00%)p 1.00( 9.88%)d 9.12( 90.12%) 105. (0.00001) RY*( 8) C 14 s( 2.60%)p 1.95( 5.08%)d35.49( 92.32%) 106. (0.00001) RY*( 9) C 14 s( 1.35%)p 0.46( 0.62%)d72.55( 98.02%) 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 0.0457 -0.0071 0.0000 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 -0.0118 -0.0280 0.0349 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 -0.0118 -0.0280 -0.0349 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. (0.01803) 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 -0.8659 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 -0.0089 ( 66.35%) -0.8146* C 2 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.8884 0.0377 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0352 -0.0203 121. (0.01804) 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 -0.2886 0.0000 -0.4081 0.0001 0.7070 -0.0001 -0.0048 0.0084 0.0119 0.0017 -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 0.2958 0.0125 0.4189 0.0178 -0.7254 -0.0308 -0.0110 0.0191 0.0271 0.0039 -0.0203 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 -0.2885 0.0000 -0.4082 0.0001 -0.7070 0.0001 -0.0048 -0.0084 -0.0119 0.0017 -0.0089 ( 66.35%) -0.8146* C 10 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.2957 0.0125 0.4190 0.0178 0.7253 0.0308 -0.0110 -0.0191 -0.0271 0.0039 -0.0203 123. (0.01805) 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 0.2886 0.0000 -0.8163 0.0001 0.0001 0.0000 -0.0097 0.0000 0.0000 -0.0120 -0.0089 ( 66.35%) -0.8146* C 14 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.2962 -0.0126 0.8375 0.0356 -0.0001 0.0000 -0.0221 0.0000 0.0000 -0.0273 -0.0203 124. (0.00459) BD*( 1) C 2 - H 3 ( 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 0.2616 0.0221 -0.8162 0.0144 -0.0001 0.0000 0.0082 0.0000 0.0000 0.0183 0.0110 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0110 0.0202 0.0000 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 0.2619 0.0221 0.4079 -0.0072 0.7069 -0.0125 -0.0041 -0.0072 -0.0162 0.0043 -0.0133 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0110 -0.0101 -0.0175 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 0.2620 0.0221 0.4081 -0.0072 -0.7067 0.0125 -0.0041 0.0072 0.0162 0.0043 -0.0132 ( 63.47%) -0.7967* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0110 -0.0101 0.0175 127. (0.00459) BD*( 1) C 6 - H 7 ( 36.53%) 0.6044* C 6 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.2980 -0.0142 -0.8034 0.0016 -0.0218 0.0222 0.0141 0.0013 -0.0042 0.0134 0.0112 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 0.0221 -0.0032 128. (0.00459) BD*( 1) C 6 - H 8 ( 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 -0.8567 0.0063 0.0120 -0.0128 -0.0217 0.0222 0.0025 -0.0044 -0.0001 -0.0193 0.0112 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0227 0.0019 -0.0032 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 0.2972 -0.0142 0.4208 -0.0200 0.6850 0.0097 -0.0082 -0.0115 -0.0163 0.0029 -0.0070 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0058 -0.0083 -0.0207 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 0.2979 -0.0142 0.4203 -0.0200 -0.6850 -0.0097 -0.0082 0.0116 0.0163 0.0029 -0.0070 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 -0.0083 0.0207 131. (0.00459) BD*( 1) C 10 - H 12 ( 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 -0.8567 0.0063 0.0126 -0.0128 0.0213 -0.0222 0.0025 0.0043 0.0001 -0.0193 0.0112 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0227 0.0018 0.0032 132. (0.00459) BD*( 1) C 10 - H 13 ( 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 0.2974 -0.0142 -0.8036 0.0016 0.0222 -0.0222 0.0141 -0.0014 0.0042 0.0134 0.0112 ( 63.47%) -0.7967* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 0.0221 0.0032 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 -0.8567 0.0062 -0.0252 0.0257 0.0002 0.0000 -0.0051 0.0000 0.0000 -0.0194 0.0110 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0228 -0.0037 0.0000 134. (0.00459) BD*( 1) C 14 - H 16 ( 36.53%) 0.6044* C 14 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.2972 -0.0142 0.3829 0.0184 -0.7069 0.0125 -0.0059 0.0129 0.0122 -0.0007 -0.0132 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0058 -0.0138 0.0175 135. (0.00459) BD*( 1) C 14 - H 17 ( 36.53%) 0.6044* C 14 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.2975 -0.0142 0.3831 0.0184 0.7067 -0.0125 -0.0059 -0.0129 -0.0122 -0.0007 -0.0132 ( 63.47%) -0.7967* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 -0.0138 -0.0175 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 0.99 1.60 0.036 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 10 0.99 1.60 0.036 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 14 1.28 1.60 0.041 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 /131. BD*( 1) C 10 - H 12 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /133. BD*( 1) C 14 - H 15 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 / 33. RY*( 2) C 2 0.96 1.60 0.035 2. BD ( 1) N 1 - C 6 / 77. RY*( 2) C 10 1.28 1.60 0.041 2. BD ( 1) N 1 - C 6 / 99. RY*( 2) C 14 0.96 1.60 0.035 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 /126. BD*( 1) C 2 - H 5 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /130. BD*( 1) C 10 - H 11 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /134. BD*( 1) C 14 - H 16 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 / 33. RY*( 2) C 2 0.96 1.60 0.035 3. BD ( 1) N 1 - C 10 / 55. RY*( 2) C 6 1.28 1.60 0.041 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 /129. BD*( 1) C 6 - H 9 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 / 32. RY*( 1) C 2 1.28 1.60 0.040 4. BD ( 1) N 1 - C 14 / 54. RY*( 1) C 6 0.94 1.60 0.035 4. BD ( 1) N 1 - C 14 / 76. RY*( 1) C 10 0.93 1.60 0.035 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 /124. BD*( 1) C 2 - H 3 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /127. BD*( 1) C 6 - H 7 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 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 6. BD ( 1) C 2 - H 4 /122. BD*( 1) N 1 - C 10 2.62 0.77 0.040 7. BD ( 1) C 2 - H 5 /121. BD*( 1) N 1 - C 6 2.62 0.77 0.040 8. BD ( 1) C 6 - H 7 /123. BD*( 1) N 1 - C 14 2.63 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 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 11. BD ( 1) C 10 - H 11 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 12. BD ( 1) C 10 - H 12 /120. BD*( 1) N 1 - C 2 2.62 0.77 0.040 13. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 14. BD ( 1) C 14 - H 15 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 15. BD ( 1) C 14 - H 16 /121. BD*( 1) N 1 - C 6 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 / 29. RY*( 8) N 1 0.89 11.08 0.088 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 / 28. RY*( 7) N 1 0.59 11.08 0.072 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 / 28. RY*( 7) 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 / 30. RY*( 9) N 1 0.79 11.08 0.083 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 1.98450 -0.90690 98(v),128(v),131(v),133(v) 76(v),54(v),121(g),122(g) 123(g) 2. BD ( 1) N 1 - C 6 1.98451 -0.90697 77(v),134(v),126(v),130(v) 99(v),33(v),120(g),122(g) 123(g) 3. BD ( 1) N 1 - C 10 1.98451 -0.90697 55(v),135(v),125(v),129(v) 99(v),33(v),120(g),121(g) 123(g) 4. BD ( 1) N 1 - C 14 1.98452 -0.90696 32(v),127(v),132(v),124(v) 54(v),76(v),120(g),121(g) 122(g) 5. BD ( 1) C 2 - H 3 1.99118 -0.71141 123(v) 6. BD ( 1) C 2 - H 4 1.99118 -0.71140 122(v) 7. BD ( 1) C 2 - H 5 1.99118 -0.71140 121(v) 8. BD ( 1) C 6 - H 7 1.99117 -0.71135 123(v) 9. BD ( 1) C 6 - H 8 1.99119 -0.71138 120(v) 10. BD ( 1) C 6 - H 9 1.99118 -0.71138 122(v) 11. BD ( 1) C 10 - H 11 1.99118 -0.71138 121(v) 12. BD ( 1) C 10 - H 12 1.99119 -0.71138 120(v) 13. BD ( 1) C 10 - H 13 1.99117 -0.71135 123(v) 14. BD ( 1) C 14 - H 15 1.99118 -0.71138 120(v) 15. BD ( 1) C 14 - H 16 1.99118 -0.71137 121(v) 16. BD ( 1) C 14 - H 17 1.99118 -0.71137 122(v) 17. CR ( 1) N 1 1.99950 -14.47984 100(v),56(v),78(v),34(v) 18. CR ( 1) C 2 1.99946 -10.29154 29(v),42(v),46(v),50(v) 19. CR ( 1) C 6 1.99946 -10.29155 28(v),68(v),72(v),64(v) 20. CR ( 1) C 10 1.99946 -10.29155 28(v),86(v),90(v),94(v) 21. CR ( 1) C 14 1.99946 -10.29156 30(v),108(v),112(v),116(v) 22. RY*( 1) N 1 0.00070 1.71282 23. RY*( 2) N 1 0.00070 1.71283 24. RY*( 3) N 1 0.00062 1.57261 25. RY*( 4) N 1 0.00058 2.12467 26. RY*( 5) N 1 0.00058 2.12464 27. RY*( 6) N 1 0.00058 2.12470 28. RY*( 7) N 1 0.00022 0.78975 29. RY*( 8) N 1 0.00022 0.79039 30. RY*( 9) N 1 0.00022 0.78908 31. RY*( 10) N 1 0.00000 3.84429 32. RY*( 1) C 2 0.00304 0.69114 33. RY*( 2) C 2 0.00304 0.69128 34. RY*( 3) C 2 0.00145 0.91501 35. RY*( 4) C 2 0.00027 0.83179 36. RY*( 5) C 2 0.00001 1.87073 37. RY*( 6) C 2 0.00001 1.87089 38. RY*( 7) C 2 0.00001 2.14523 39. RY*( 8) C 2 0.00002 2.12059 40. RY*( 9) C 2 0.00001 2.13727 41. RY*( 10) C 2 0.00000 3.88512 42. RY*( 1) H 3 0.00050 0.47000 43. RY*( 2) H 3 0.00006 2.17017 44. RY*( 3) H 3 0.00005 2.15983 45. RY*( 4) H 3 0.00000 2.77177 46. RY*( 1) H 4 0.00050 0.46990 47. RY*( 2) H 4 0.00005 2.16093 48. RY*( 3) H 4 0.00006 2.16909 49. RY*( 4) H 4 0.00000 2.77183 50. RY*( 1) H 5 0.00050 0.46991 51. RY*( 2) H 5 0.00005 2.16095 52. RY*( 3) H 5 0.00006 2.16907 53. RY*( 4) H 5 0.00000 2.77183 54. RY*( 1) C 6 0.00304 0.69116 55. RY*( 2) C 6 0.00304 0.69110 56. RY*( 3) C 6 0.00145 0.91454 57. RY*( 4) C 6 0.00027 0.83228 58. RY*( 5) C 6 0.00001 1.99808 59. RY*( 6) C 6 0.00001 1.93075 60. RY*( 7) C 6 0.00001 2.03090 61. RY*( 8) C 6 0.00001 2.16751 62. RY*( 9) C 6 0.00001 2.01750 63. RY*( 10) C 6 0.00000 3.88490 64. RY*( 1) H 7 0.00050 0.47001 65. RY*( 2) H 7 0.00005 2.16750 66. RY*( 3) H 7 0.00005 2.16239 67. RY*( 4) H 7 0.00000 2.77183 68. RY*( 1) H 8 0.00050 0.46981 69. RY*( 2) H 8 0.00005 2.16749 70. RY*( 3) H 8 0.00005 2.16252 71. RY*( 4) H 8 0.00000 2.77193 72. RY*( 1) H 9 0.00050 0.46990 73. RY*( 2) H 9 0.00005 2.16667 74. RY*( 3) H 9 0.00005 2.16331 75. RY*( 4) H 9 0.00000 2.77193 76. RY*( 1) C 10 0.00304 0.69117 77. RY*( 2) C 10 0.00304 0.69110 78. RY*( 3) C 10 0.00145 0.91454 79. RY*( 4) C 10 0.00027 0.83228 80. RY*( 5) C 10 0.00001 1.99784 81. RY*( 6) C 10 0.00001 1.93100 82. RY*( 7) C 10 0.00001 2.03066 83. RY*( 8) C 10 0.00001 2.16775 84. RY*( 9) C 10 0.00001 2.01750 85. RY*( 10) C 10 0.00000 3.88490 86. RY*( 1) H 11 0.00050 0.46990 87. RY*( 2) H 11 0.00005 2.16663 88. RY*( 3) H 11 0.00005 2.16335 89. RY*( 4) H 11 0.00000 2.77193 90. RY*( 1) H 12 0.00050 0.46981 91. RY*( 2) H 12 0.00005 2.16746 92. RY*( 3) H 12 0.00005 2.16256 93. RY*( 4) H 12 0.00000 2.77193 94. RY*( 1) H 13 0.00050 0.47001 95. RY*( 2) H 13 0.00005 2.16753 96. RY*( 3) H 13 0.00005 2.16235 97. RY*( 4) H 13 0.00000 2.77183 98. RY*( 1) C 14 0.00304 0.69112 99. RY*( 2) C 14 0.00304 0.69098 100. RY*( 3) C 14 0.00145 0.91400 101. RY*( 4) C 14 0.00027 0.83274 102. RY*( 5) C 14 0.00002 1.89936 103. RY*( 6) C 14 0.00001 2.02906 104. RY*( 7) C 14 0.00001 1.98723 105. RY*( 8) C 14 0.00001 2.09325 106. RY*( 9) C 14 0.00001 2.13572 107. RY*( 10) C 14 0.00000 3.88476 108. RY*( 1) H 15 0.00050 0.46986 109. RY*( 2) H 15 0.00006 2.17015 110. RY*( 3) H 15 0.00005 2.15977 111. RY*( 4) H 15 0.00000 2.77194 112. RY*( 1) H 16 0.00050 0.46987 113. RY*( 2) H 16 0.00005 2.16697 114. RY*( 3) H 16 0.00005 2.16296 115. RY*( 4) H 16 0.00000 2.77191 116. RY*( 1) H 17 0.00050 0.46988 117. RY*( 2) H 17 0.00005 2.16695 118. RY*( 3) H 17 0.00005 2.16299 119. RY*( 4) H 17 0.00000 2.77191 120. BD*( 1) N 1 - C 2 0.01803 0.06159 121. BD*( 1) N 1 - C 6 0.01804 0.06163 122. BD*( 1) N 1 - C 10 0.01804 0.06164 123. BD*( 1) N 1 - C 14 0.01805 0.06159 124. BD*( 1) C 2 - H 3 0.00459 0.27764 125. BD*( 1) C 2 - H 4 0.00459 0.27767 126. BD*( 1) C 2 - H 5 0.00459 0.27767 127. BD*( 1) C 6 - H 7 0.00459 0.27756 128. BD*( 1) C 6 - H 8 0.00459 0.27769 129. BD*( 1) C 6 - H 9 0.00459 0.27767 130. BD*( 1) C 10 - H 11 0.00459 0.27767 131. BD*( 1) C 10 - H 12 0.00459 0.27769 132. BD*( 1) C 10 - H 13 0.00459 0.27756 133. BD*( 1) C 14 - H 15 0.00459 0.27769 134. BD*( 1) C 14 - H 16 0.00459 0.27763 135. BD*( 1) C 14 - H 17 0.00459 0.27763 ------------------------------- Total Lewis 41.82956 ( 99.5942%) Valence non-Lewis 0.12721 ( 0.3029%) Rydberg non-Lewis 0.04323 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-7-35-1\SP\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\14-Oc t-2013\0\\# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity\\ [N(CH3)4]+ Optimisation\\1,1\N,0,-3.673315,-2.925324,0.\C,0,-5.182676, -2.925135,-0.000078\H,0,-5.534976,-1.893367,0.000095\H,0,-5.535456,-3. 44077,-0.893577\H,0,-5.53555,-3.441104,0.89319\C,0,-3.170473,-2.213715 ,-1.232405\H,0,-3.539794,-1.187904,-1.222772\H,0,-2.080251,-2.218424,- 1.223018\H,0,-3.538856,-2.735258,-2.116125\C,0,-3.170601,-2.213601,1.2 3239\H,0,-3.539811,-2.734543,2.116119\H,0,-2.080378,-2.219089,1.223567 \H,0,-3.539187,-1.18753,1.222176\C,0,-3.170161,-4.348365,0.000093\H,0, -2.079962,-4.337099,-0.000128\H,0,-3.538585,-4.85321,0.893474\H,0,-3.5 38945,-4.853456,-0.892999\\Version=ES64L-G09RevD.01\HF=-214.1812726\RM SD=2.402e-09\Dipole=0.0000932,-0.0001373,-0.0000007\Quadrupole=21.9369 157,4.3118574,-26.2487731,38.3740563,0.0000022,0.0000006\PG=C01 [X(C4H 12N1)]\\@ EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 0 hours 0 minutes 52.1 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 13:58:05 2013.