Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66242/Gau-17854.inp -scrdir=/home/scan-user-1/run/66242/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 17855. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 20-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2960886.cx1b/rwf ----------------------------------------------------- # rb3lyp/6-31+g(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=111,11=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=1/1,7; 99/5=1,9=1/99; --------------- [N(CH3)4]+ FREQ --------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -1.37042 0.48988 0.40242 H -1.93361 -0.34315 0.82411 H -1.25901 1.27976 1.1458 H -1.8805 0.87686 -0.48018 C 0.7182 -0.53934 1.21378 H 0.13916 -1.36461 1.62918 H 1.7058 -0.89019 0.91298 H 0.81376 0.25825 1.95111 C 0.79162 1.14452 -0.58598 H 1.77865 0.78087 -0.87314 H 0.26521 1.52667 -1.46107 H 0.88664 1.92935 0.16498 C -0.13941 -1.09506 -1.03023 H -0.71209 -1.91604 -0.59784 H -0.65866 -0.69592 -1.902 H 0.85467 -1.44184 -1.31391 N 0. 0. 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370419 0.489877 0.402425 2 1 0 -1.933609 -0.343145 0.824111 3 1 0 -1.259007 1.279757 1.145797 4 1 0 -1.880504 0.876859 -0.480176 5 6 0 0.718203 -0.539335 1.213778 6 1 0 0.139160 -1.364611 1.629181 7 1 0 1.705802 -0.890194 0.912977 8 1 0 0.813757 0.258250 1.951109 9 6 0 0.791621 1.144520 -0.585979 10 1 0 1.778651 0.780871 -0.873136 11 1 0 0.265211 1.526666 -1.461071 12 1 0 0.886643 1.929350 0.164983 13 6 0 -0.139408 -1.095062 -1.030227 14 1 0 -0.712094 -1.916040 -0.597845 15 1 0 -0.658658 -0.695923 -1.902004 16 1 0 0.854673 -1.441836 -1.313913 17 7 0 -0.000001 0.000000 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090380 0.000000 3 H 1.090379 1.786724 0.000000 4 H 1.090379 1.786728 1.786722 0.000000 5 C 2.465748 2.687460 2.687579 3.410040 0.000000 6 H 2.687543 2.447019 3.030052 3.681388 1.090381 7 H 3.410043 3.681368 3.681438 4.233786 1.090382 8 H 2.687507 3.029822 2.447112 3.681422 1.090380 9 C 2.465749 3.410041 2.687456 2.687581 2.465742 10 H 3.410040 4.233785 3.681351 3.681447 2.687508 11 H 2.687533 3.681448 3.029846 2.447141 3.410042 12 H 2.687524 3.681373 2.446994 3.030028 2.687518 13 C 2.465747 2.687583 3.410037 2.687461 2.465743 14 H 2.687446 2.447050 3.681375 3.029738 2.687572 15 H 2.687586 3.030125 3.681416 2.447069 3.410039 16 H 3.410039 3.681410 4.233780 3.681394 2.687444 17 N 1.509956 2.129729 2.129724 2.129729 1.509952 6 7 8 9 10 6 H 0.000000 7 H 1.786725 0.000000 8 H 1.786728 1.786724 0.000000 9 C 3.410041 2.687499 2.687523 0.000000 10 H 3.681387 2.447031 3.029936 1.090379 0.000000 11 H 4.233797 3.681388 3.681407 1.090381 1.786723 12 H 3.681411 3.029908 2.447067 1.090382 1.786722 13 C 2.687510 2.687529 3.410036 2.465745 2.687518 14 H 2.447111 3.030044 3.681429 3.410033 3.681430 15 H 3.681430 3.681376 4.233785 2.687463 3.029846 16 H 3.029806 2.446992 3.681350 2.687583 2.447130 17 N 2.129732 2.129726 2.129723 1.509955 2.129725 11 12 13 14 15 11 H 0.000000 12 H 1.786724 0.000000 13 C 2.687528 3.410041 0.000000 14 H 3.681374 4.233779 1.090380 0.000000 15 H 2.447010 3.681365 1.090380 1.786722 0.000000 16 H 3.030038 3.681447 1.090380 1.786724 1.786732 17 N 2.129737 2.129730 1.509955 2.129719 2.129733 16 17 16 H 0.000000 17 N 2.129725 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. 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 6 0 -1.370597 0.489378 0.402425 2 1 0 -1.933484 -0.343850 0.824111 3 1 0 -1.259474 1.279298 1.145797 4 1 0 -1.880824 0.876174 -0.480176 5 6 0 0.718400 -0.539073 1.213778 6 1 0 0.139657 -1.364560 1.629181 7 1 0 1.706126 -0.889572 0.912977 8 1 0 0.813663 0.258546 1.951109 9 6 0 0.791204 1.144808 -0.585979 10 1 0 1.778366 0.781519 -0.873136 11 1 0 0.264654 1.526763 -1.461071 12 1 0 0.885939 1.929673 0.164983 13 6 0 -0.139009 -1.095113 -1.030227 14 1 0 -0.711396 -1.916299 -0.597845 15 1 0 -0.658404 -0.696163 -1.902004 16 1 0 0.855198 -1.441525 -1.313913 17 7 0 -0.000001 0.000000 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6141326 4.6141243 4.6141171 Standard basis: 6-31+G(d,p) (6D, 7F) There are 155 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 155 basis functions, 244 primitive gaussians, 155 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0190458246 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 155 RedAO= T NBF= 155 NBsUse= 155 1.00D-06 NBFU= 155 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=75227012. SCF Done: E(RB3LYP) = -214.183022804 A.U. after 8 cycles Convg = 0.5521D-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) (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 -- -14.65041 -10.41537 -10.41537 -10.41537 -10.41536 Alpha occ. eigenvalues -- -1.19765 -0.92693 -0.92692 -0.92692 -0.80906 Alpha occ. eigenvalues -- -0.70045 -0.70044 -0.70044 -0.62386 -0.62386 Alpha occ. eigenvalues -- -0.58172 -0.58172 -0.58172 -0.58080 -0.58080 Alpha occ. eigenvalues -- -0.58080 Alpha virt. eigenvalues -- -0.15690 -0.12653 -0.11213 -0.11213 -0.11212 Alpha virt. eigenvalues -- -0.10193 -0.10193 -0.10193 -0.06994 -0.06994 Alpha virt. eigenvalues -- -0.03658 -0.03657 -0.03657 -0.02706 -0.02705 Alpha virt. eigenvalues -- -0.02705 -0.00321 -0.00320 0.01311 0.01876 Alpha virt. eigenvalues -- 0.01877 0.01877 0.03469 0.03469 0.03470 Alpha virt. eigenvalues -- 0.10461 0.10461 0.10461 0.11593 0.12164 Alpha virt. eigenvalues -- 0.12165 0.12166 0.19639 0.19640 0.19640 Alpha virt. eigenvalues -- 0.35743 0.41815 0.41818 0.45836 0.45836 Alpha virt. eigenvalues -- 0.45836 0.48272 0.54233 0.54233 0.54233 Alpha virt. eigenvalues -- 0.62365 0.62365 0.62366 0.73233 0.73235 Alpha virt. eigenvalues -- 0.73237 0.78400 0.78401 0.79318 0.79318 Alpha virt. eigenvalues -- 0.79318 0.85108 0.85108 0.85108 0.90765 Alpha virt. eigenvalues -- 0.94963 0.94964 0.94964 1.04715 1.04715 Alpha virt. eigenvalues -- 1.06704 1.29179 1.29180 1.29183 1.30375 Alpha virt. eigenvalues -- 1.30375 1.30375 1.65641 1.65642 1.67748 Alpha virt. eigenvalues -- 1.67749 1.67749 1.69407 1.79249 1.79251 Alpha virt. eigenvalues -- 1.79251 1.82279 1.82279 1.82280 1.83521 Alpha virt. eigenvalues -- 1.87445 1.87445 1.87445 1.93508 1.93508 Alpha virt. eigenvalues -- 1.93508 1.95118 1.95119 1.99329 2.17685 Alpha virt. eigenvalues -- 2.17685 2.17685 2.21967 2.21967 2.21968 Alpha virt. eigenvalues -- 2.41598 2.41598 2.47415 2.47415 2.47415 Alpha virt. eigenvalues -- 2.53622 2.53725 2.53726 2.53727 2.67041 Alpha virt. eigenvalues -- 2.67041 2.67041 2.71059 2.71059 2.78117 Alpha virt. eigenvalues -- 2.78117 2.78117 3.08350 3.09742 3.09743 Alpha virt. eigenvalues -- 3.09743 3.21579 3.21579 3.21579 3.25616 Alpha virt. eigenvalues -- 3.25617 3.25617 3.32306 3.32307 3.99710 Alpha virt. eigenvalues -- 4.39652 4.39654 4.39655 4.42843 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.65041 -10.41537 -10.41537 -10.41537 -10.41536 1 1 C 1S -0.00002 -0.26121 -0.68558 -0.44939 0.49609 2 2S -0.00008 -0.01341 -0.03508 -0.02295 0.02494 3 2PX 0.00024 -0.00029 -0.00071 -0.00039 0.00038 4 2PY -0.00009 0.00014 0.00018 0.00024 -0.00013 5 2PZ -0.00007 -0.00003 0.00022 0.00018 -0.00009 6 3S 0.00031 0.00553 0.01449 0.00949 -0.01042 7 3PX 0.00019 0.00089 0.00220 0.00078 -0.00211 8 3PY -0.00007 -0.00076 0.00016 -0.00155 0.00068 9 3PZ -0.00005 0.00112 -0.00082 -0.00102 0.00040 10 4S 0.00032 0.00637 0.01482 0.00904 -0.00378 11 4PX 0.00009 0.00188 0.00438 0.00232 -0.00175 12 4PY -0.00003 -0.00093 -0.00101 -0.00158 0.00058 13 4PZ -0.00003 0.00027 -0.00139 -0.00114 0.00039 14 5XX 0.00022 0.00232 0.00609 0.00393 -0.00450 15 5YY 0.00002 0.00224 0.00591 0.00392 -0.00436 16 5ZZ 0.00001 0.00224 0.00591 0.00391 -0.00435 17 5XY -0.00010 -0.00008 -0.00002 -0.00009 0.00006 18 5XZ -0.00008 0.00006 -0.00009 -0.00005 0.00004 19 5YZ 0.00003 -0.00003 -0.00001 0.00008 -0.00001 20 2 H 1S -0.00003 -0.00002 0.00005 -0.00001 -0.00004 21 2S 0.00007 -0.00204 -0.00117 -0.00241 -0.00008 22 3PX -0.00005 -0.00010 0.00004 -0.00003 -0.00008 23 3PY 0.00001 0.00005 0.00011 0.00011 -0.00006 24 3PZ 0.00002 -0.00007 -0.00005 0.00006 0.00006 25 3 H 1S -0.00003 -0.00001 0.00001 0.00006 -0.00004 26 2S 0.00007 -0.00174 -0.00287 0.00026 0.00015 27 3PX -0.00004 -0.00008 -0.00012 0.00003 -0.00001 28 3PY 0.00002 0.00006 -0.00009 -0.00007 0.00007 29 3PZ 0.00002 -0.00008 -0.00001 -0.00009 0.00008 30 4 H 1S -0.00003 0.00005 0.00001 0.00001 -0.00005 31 2S 0.00007 0.00065 -0.00276 -0.00180 -0.00030 32 3PX -0.00005 0.00008 -0.00007 0.00001 -0.00009 33 3PY 0.00002 -0.00003 -0.00006 0.00008 0.00006 34 3PZ 0.00000 0.00004 0.00012 0.00010 -0.00007 35 5 C 1S -0.00002 0.90388 0.02034 -0.12353 0.39195 36 2S -0.00008 0.04620 0.00104 -0.00628 0.01961 37 2PX -0.00013 -0.00047 -0.00012 0.00005 -0.00014 38 2PY 0.00009 0.00036 -0.00003 0.00006 0.00011 39 2PZ -0.00021 -0.00078 0.00003 0.00016 -0.00023 40 3S 0.00031 -0.01909 -0.00043 0.00260 -0.00822 41 3PX -0.00010 0.00139 0.00139 -0.00005 0.00091 42 3PY 0.00007 -0.00120 0.00044 -0.00120 -0.00080 43 3PZ -0.00017 0.00230 -0.00054 -0.00107 0.00149 44 4S 0.00031 -0.01870 -0.00036 0.00203 -0.00154 45 4PX -0.00005 0.00284 0.00086 -0.00024 0.00056 46 4PY 0.00004 -0.00222 0.00023 -0.00055 -0.00049 47 4PZ -0.00008 0.00477 -0.00025 -0.00098 0.00091 48 5XX 0.00005 -0.00786 -0.00026 0.00104 -0.00348 49 5YY 0.00002 -0.00783 -0.00014 0.00105 -0.00347 50 5ZZ 0.00017 -0.00796 -0.00014 0.00116 -0.00354 51 5XY -0.00006 0.00006 0.00006 0.00003 0.00003 52 5XZ 0.00012 -0.00012 -0.00004 0.00005 -0.00006 53 5YZ -0.00009 0.00010 -0.00005 0.00007 0.00005 54 6 H 1S -0.00003 -0.00004 0.00004 -0.00002 -0.00004 55 2S 0.00007 0.00267 0.00168 -0.00110 -0.00050 56 3PX 0.00002 -0.00014 -0.00007 -0.00001 -0.00002 57 3PY -0.00003 -0.00009 0.00007 0.00006 -0.00007 58 3PZ 0.00004 -0.00001 -0.00004 0.00009 0.00008 59 7 H 1S -0.00003 -0.00004 -0.00004 -0.00002 -0.00004 60 2S 0.00007 0.00271 -0.00151 -0.00123 -0.00049 61 3PX 0.00003 0.00011 0.00003 0.00005 0.00010 62 3PY -0.00002 -0.00001 -0.00009 0.00007 -0.00004 63 3PZ 0.00003 -0.00013 0.00005 0.00007 0.00002 64 8 H 1S -0.00003 -0.00003 0.00000 0.00005 -0.00003 65 2S 0.00007 0.00297 -0.00002 0.00157 -0.00027 66 3PX 0.00002 -0.00004 -0.00010 -0.00005 0.00003 67 3PY -0.00001 0.00017 -0.00003 0.00001 0.00004 68 3PZ 0.00005 0.00003 0.00005 -0.00010 0.00009 69 9 C 1S -0.00002 -0.28167 0.71760 -0.39130 0.48878 70 2S -0.00008 -0.01446 0.03671 -0.01998 0.02457 71 2PX -0.00014 0.00009 -0.00047 0.00019 -0.00020 72 2PY -0.00020 0.00027 -0.00056 0.00038 -0.00030 73 2PZ 0.00010 -0.00020 0.00031 -0.00008 0.00017 74 3S 0.00031 0.00596 -0.01516 0.00826 -0.01026 75 3PX -0.00011 0.00061 0.00189 -0.00026 0.00108 76 3PY -0.00016 -0.00086 0.00121 -0.00182 0.00164 77 3PZ 0.00008 0.00126 -0.00096 -0.00055 -0.00106 78 4S 0.00032 0.00681 -0.01537 0.00779 -0.00362 79 4PX -0.00005 -0.00047 0.00296 -0.00107 0.00091 80 4PY -0.00008 -0.00171 0.00338 -0.00241 0.00136 81 4PZ 0.00004 0.00136 -0.00193 0.00035 -0.00083 82 5XX 0.00007 0.00238 -0.00629 0.00336 -0.00433 83 5YY 0.00015 0.00247 -0.00627 0.00352 -0.00437 84 5ZZ 0.00003 0.00248 -0.00620 0.00337 -0.00431 85 5XY 0.00013 0.00000 -0.00010 0.00008 -0.00007 86 5XZ -0.00007 0.00001 0.00008 0.00001 0.00004 87 5YZ -0.00010 -0.00010 0.00006 0.00001 0.00007 88 10 H 1S -0.00003 -0.00002 -0.00005 -0.00001 -0.00004 89 2S 0.00007 -0.00208 0.00131 -0.00231 -0.00009 90 3PX 0.00004 -0.00002 0.00011 0.00002 0.00011 91 3PY 0.00003 0.00007 -0.00007 0.00012 0.00000 92 3PZ -0.00002 -0.00010 -0.00003 0.00004 -0.00003 93 11 H 1S -0.00003 0.00005 -0.00001 0.00000 -0.00005 94 2S 0.00007 0.00057 0.00291 -0.00157 -0.00033 95 3PX 0.00002 0.00000 -0.00015 0.00002 -0.00002 96 3PY 0.00004 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0.00879 18 5XZ 0.00791 19 5YZ 0.00937 20 2 H 1S 0.52772 21 2S 0.25150 22 3PX 0.00349 23 3PY 0.00508 24 3PZ 0.00315 25 3 H 1S 0.52772 26 2S 0.25151 27 3PX 0.00147 28 3PY 0.00530 29 3PZ 0.00495 30 4 H 1S 0.52772 31 2S 0.25151 32 3PX 0.00318 33 3PY 0.00300 34 3PZ 0.00553 35 5 C 1S 1.99237 36 2S 0.69232 37 2PX 0.72012 38 2PY 0.74066 39 2PZ 0.63285 40 3S 0.63393 41 3PX 0.28682 42 3PY 0.31204 43 3PZ 0.17996 44 4S 0.03163 45 4PX 0.00573 46 4PY 0.00796 47 4PZ -0.00372 48 5XX -0.00903 49 5YY -0.01108 50 5ZZ -0.00813 51 5XY 0.00704 52 5XZ 0.00867 53 5YZ 0.01134 54 6 H 1S 0.52772 55 2S 0.25151 56 3PX 0.00332 57 3PY 0.00559 58 3PZ 0.00282 59 7 H 1S 0.52772 60 2S 0.25151 61 3PX 0.00702 62 3PY 0.00286 63 3PZ 0.00184 64 8 H 1S 0.52772 65 2S 0.25150 66 3PX 0.00216 67 3PY 0.00478 68 3PZ 0.00478 69 9 C 1S 1.99237 70 2S 0.69232 71 2PX 0.71010 72 2PY 0.64768 73 2PZ 0.73585 74 3S 0.63391 75 3PX 0.27454 76 3PY 0.19811 77 3PZ 0.30614 78 4S 0.03163 79 4PX 0.00463 80 4PY -0.00212 81 4PZ 0.00745 82 5XX -0.00884 83 5YY -0.00892 84 5ZZ -0.01074 85 5XY 0.00929 86 5XZ 0.00675 87 5YZ 0.01127 88 10 H 1S 0.52772 89 2S 0.25151 90 3PX 0.00702 91 3PY 0.00207 92 3PZ 0.00264 93 11 H 1S 0.52772 94 2S 0.25152 95 3PX 0.00301 96 3PY 0.00272 97 3PZ 0.00600 98 12 H 1S 0.52772 99 2S 0.25152 100 3PX 0.00212 101 3PY 0.00518 102 3PZ 0.00442 103 13 C 1S 1.99237 104 2S 0.69233 105 2PX 0.76540 106 2PY 0.65783 107 2PZ 0.67040 108 3S 0.63388 109 3PX 0.34230 110 3PY 0.21051 111 3PZ 0.22593 112 4S 0.03160 113 4PX 0.01064 114 4PY -0.00102 115 4PZ 0.00034 116 5XX -0.00961 117 5YY -0.00925 118 5ZZ -0.00934 119 5XY 0.00720 120 5XZ 0.00650 121 5YZ 0.01330 122 14 H 1S 0.52773 123 2S 0.25152 124 3PX 0.00383 125 3PY 0.00549 126 3PZ 0.00240 127 15 H 1S 0.52773 128 2S 0.25152 129 3PX 0.00356 130 3PY 0.00222 131 3PZ 0.00594 132 16 H 1S 0.52773 133 2S 0.25153 134 3PX 0.00670 135 3PY 0.00260 136 3PZ 0.00242 137 17 N 1S 1.99179 138 2S 0.77718 139 2PX 0.82436 140 2PY 0.82438 141 2PZ 0.82438 142 3S 0.90351 143 3PX 0.41926 144 3PY 0.41925 145 3PZ 0.41925 146 4S -0.05615 147 4PX 0.07172 148 4PY 0.07175 149 4PZ 0.07176 150 5XX -0.00376 151 5YY -0.00461 152 5ZZ -0.00447 153 5XY 0.01071 154 5XZ 0.01043 155 5YZ 0.01213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.293808 0.401855 0.401830 0.401819 -0.132921 -0.017306 2 H 0.401855 0.473035 -0.021283 -0.021283 -0.017314 0.001303 3 H 0.401830 -0.021283 0.473039 -0.021282 -0.017318 -0.000333 4 H 0.401819 -0.021283 -0.021282 0.473046 0.017722 0.000093 5 C -0.132921 -0.017314 -0.017318 0.017722 5.293716 0.401837 6 H -0.017306 0.001303 -0.000333 0.000093 0.401837 0.473049 7 H 0.017713 0.000093 0.000093 -0.000160 0.401850 -0.021292 8 H -0.017319 -0.000334 0.001302 0.000093 0.401803 -0.021282 9 C -0.132875 0.017721 -0.017316 -0.017315 -0.132810 0.017711 10 H 0.017719 -0.000160 0.000093 0.000093 -0.017320 0.000093 11 H -0.017314 0.000093 -0.000333 0.001303 0.017719 -0.000160 12 H -0.017319 0.000093 0.001303 -0.000333 -0.017306 0.000093 13 C -0.132938 -0.017320 0.017720 -0.017314 -0.132871 -0.017319 14 H -0.017314 0.001302 0.000093 -0.000334 -0.017318 0.001303 15 H -0.017327 -0.000332 0.000093 0.001303 0.017719 0.000093 16 H 0.017724 0.000093 -0.000160 0.000093 -0.017315 -0.000334 17 N 0.181587 -0.026616 -0.026589 -0.026588 0.181586 -0.026599 7 8 9 10 11 12 1 C 0.017713 -0.017319 -0.132875 0.017719 -0.017314 -0.017319 2 H 0.000093 -0.000334 0.017721 -0.000160 0.000093 0.000093 3 H 0.000093 0.001302 -0.017316 0.000093 -0.000333 0.001303 4 H -0.000160 0.000093 -0.017315 0.000093 0.001303 -0.000333 5 C 0.401850 0.401803 -0.132810 -0.017320 0.017719 -0.017306 6 H -0.021292 -0.021282 0.017711 0.000093 -0.000160 0.000093 7 H 0.473054 -0.021277 -0.017308 0.001303 0.000093 -0.000333 8 H -0.021277 0.473030 -0.017315 -0.000333 0.000093 0.001300 9 C -0.017308 -0.017315 5.293729 0.401848 0.401825 0.401829 10 H 0.001303 -0.000333 0.401848 0.473057 -0.021283 -0.021285 11 H 0.000093 0.000093 0.401825 -0.021283 0.473049 -0.021282 12 H -0.000333 0.001300 0.401829 -0.021285 -0.021282 0.473056 13 C -0.017320 0.017721 -0.132954 -0.017318 -0.017318 0.017720 14 H -0.000333 0.000093 0.017723 0.000093 0.000093 -0.000160 15 H 0.000093 -0.000160 -0.017310 -0.000333 0.001304 0.000093 16 H 0.001302 0.000093 -0.017326 0.001303 -0.000333 0.000093 17 N -0.026619 -0.026565 0.181559 -0.026613 -0.026580 -0.026604 13 14 15 16 17 1 C -0.132938 -0.017314 -0.017327 0.017724 0.181587 2 H -0.017320 0.001302 -0.000332 0.000093 -0.026616 3 H 0.017720 0.000093 0.000093 -0.000160 -0.026589 4 H -0.017314 -0.000334 0.001303 0.000093 -0.026588 5 C -0.132871 -0.017318 0.017719 -0.017315 0.181586 6 H -0.017319 0.001303 0.000093 -0.000334 -0.026599 7 H -0.017320 -0.000333 0.000093 0.001302 -0.026619 8 H 0.017721 0.000093 -0.000160 0.000093 -0.026565 9 C -0.132954 0.017723 -0.017310 -0.017326 0.181559 10 H -0.017318 0.000093 -0.000333 0.001303 -0.026613 11 H -0.017318 0.000093 0.001304 -0.000333 -0.026580 12 H 0.017720 -0.000160 0.000093 0.000093 -0.026604 13 C 5.293718 0.401842 0.401857 0.401812 0.181616 14 H 0.401842 0.473054 -0.021290 -0.021282 -0.026600 15 H 0.401857 -0.021290 0.473051 -0.021285 -0.026606 16 H 0.401812 -0.021282 -0.021285 0.473069 -0.026567 17 N 0.181616 -0.026600 -0.026606 -0.026567 7.175669 Mulliken atomic charges: 1 1 C -0.231423 2 H 0.209055 3 H 0.209048 4 H 0.209044 5 C -0.231459 6 H 0.209050 7 H 0.209048 8 H 0.209056 9 C -0.231417 10 H 0.209043 11 H 0.209032 12 H 0.209040 13 C -0.231333 14 H 0.209035 15 H 0.209037 16 H 0.209018 17 N -0.582874 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.395723 5 C 0.395694 9 C 0.395699 13 C 0.395757 17 N -0.582874 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 447.8557 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0404 YY= -26.0404 ZZ= -26.0403 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= -0.0001 ZZ= 0.0001 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7641 YYY= 0.0667 ZZZ= 0.2493 XYY= 0.3351 XXY= 0.5964 XXZ= 0.4447 XZZ= 0.4287 YZZ= -0.6623 YYZ= -0.6938 XYZ= -0.6372 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -176.0538 YYYY= -179.8841 ZZZZ= -179.2652 XXXY= -3.8308 XXXZ= -3.7603 YYYX= 4.7194 YYYZ= 1.4246 ZZZX= 5.1146 ZZZY= 0.1497 XXYY= -58.4796 XXZZ= -59.0972 YYZZ= -55.2671 XXYZ= -1.5751 YYXZ= -1.3545 ZZXY= -0.8888 N-N= 2.130190458246D+02 E-N=-9.114659827037D+02 KE= 2.120279906651D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.650411 21.960688 2 O -10.415373 15.886066 3 O -10.415371 15.886088 4 O -10.415369 15.886072 5 O -10.415358 15.884166 6 O -1.197655 1.780474 7 O -0.926928 1.425400 8 O -0.926924 1.425406 9 O -0.926921 1.425416 10 O -0.809059 1.479349 11 O -0.700446 1.210838 12 O -0.700444 1.210849 13 O -0.700440 1.210871 14 O -0.623859 1.004160 15 O -0.623855 1.004173 16 O -0.581719 1.123482 17 O -0.581719 1.123482 18 O -0.581717 1.123482 19 O -0.580804 1.321175 20 O -0.580803 1.321182 21 O -0.580802 1.321178 22 V -0.156896 0.638757 23 V -0.126531 1.076065 24 V -0.112131 0.418472 25 V -0.112127 0.418469 26 V -0.112124 0.418462 27 V -0.101931 0.760819 28 V -0.101927 0.760852 29 V -0.101926 0.760845 30 V -0.069940 0.306063 31 V -0.069938 0.306071 32 V -0.036579 0.685399 33 V -0.036574 0.685391 34 V -0.036570 0.685442 35 V -0.027056 0.448573 36 V -0.027055 0.448578 37 V -0.027053 0.448591 38 V -0.003209 0.881359 39 V -0.003198 0.881392 40 V 0.013106 1.189808 41 V 0.018763 1.477926 42 V 0.018770 1.477940 43 V 0.018770 1.477915 44 V 0.034690 0.830113 45 V 0.034693 0.829985 46 V 0.034696 0.829977 47 V 0.104606 0.971483 48 V 0.104611 0.971489 49 V 0.104613 0.971495 50 V 0.115929 1.180905 51 V 0.121644 0.763415 52 V 0.121648 0.763351 53 V 0.121658 0.763361 54 V 0.196389 1.062749 55 V 0.196398 1.062731 56 V 0.196399 1.062707 57 V 0.357429 1.485522 58 V 0.418154 1.870893 59 V 0.418175 1.870847 60 V 0.458357 2.284195 61 V 0.458359 2.284195 62 V 0.458364 2.284185 63 V 0.482723 1.922789 64 V 0.542328 1.971866 65 V 0.542332 1.971875 66 V 0.542333 1.971866 67 V 0.623648 2.187110 68 V 0.623651 2.187111 69 V 0.623656 2.187117 70 V 0.732330 2.553737 71 V 0.732345 2.553687 72 V 0.732374 2.553633 73 V 0.784004 2.268442 74 V 0.784007 2.268449 75 V 0.793176 2.080661 76 V 0.793179 2.080660 77 V 0.793182 2.080651 78 V 0.851077 2.279071 79 V 0.851080 2.279090 80 V 0.851082 2.279121 81 V 0.907646 2.514026 82 V 0.949632 2.522485 83 V 0.949636 2.522475 84 V 0.949637 2.522469 85 V 1.047150 2.374972 86 V 1.047151 2.374971 87 V 1.067041 2.325047 88 V 1.291789 2.482766 89 V 1.291801 2.482766 90 V 1.291828 2.482766 91 V 1.303748 2.562432 92 V 1.303749 2.562430 93 V 1.303752 2.562426 94 V 1.656415 2.965960 95 V 1.656421 2.965961 96 V 1.677479 3.485792 97 V 1.677485 3.485766 98 V 1.677494 3.485761 99 V 1.694066 3.446132 100 V 1.792491 3.237029 101 V 1.792506 3.237037 102 V 1.792513 3.237047 103 V 1.822792 2.876161 104 V 1.822793 2.876160 105 V 1.822795 2.876158 106 V 1.835209 2.834165 107 V 1.874445 3.235299 108 V 1.874451 3.235309 109 V 1.874454 3.235315 110 V 1.935079 3.245646 111 V 1.935083 3.245643 112 V 1.935084 3.245646 113 V 1.951179 3.175229 114 V 1.951186 3.175226 115 V 1.993289 3.616037 116 V 2.176850 3.559565 117 V 2.176853 3.559570 118 V 2.176855 3.559572 119 V 2.219666 3.359928 120 V 2.219671 3.359931 121 V 2.219676 3.359931 122 V 2.415981 3.702777 123 V 2.415985 3.702784 124 V 2.474148 3.667548 125 V 2.474149 3.667562 126 V 2.474154 3.667562 127 V 2.536223 3.637079 128 V 2.537253 3.768974 129 V 2.537256 3.768978 130 V 2.537274 3.768967 131 V 2.670406 3.796242 132 V 2.670408 3.796243 133 V 2.670412 3.796243 134 V 2.710587 4.018282 135 V 2.710589 4.018284 136 V 2.781171 4.188711 137 V 2.781171 4.188713 138 V 2.781174 4.188716 139 V 3.083504 4.988775 140 V 3.097425 4.938293 141 V 3.097426 4.938293 142 V 3.097428 4.938297 143 V 3.215786 5.049160 144 V 3.215787 5.049158 145 V 3.215787 5.049155 146 V 3.256164 5.088985 147 V 3.256168 5.088984 148 V 3.256172 5.088982 149 V 3.323064 5.144786 150 V 3.323069 5.144779 151 V 3.997098 10.717822 152 V 4.396523 10.304127 153 V 4.396537 10.304117 154 V 4.396549 10.304107 155 V 4.428430 10.309702 Total kinetic energy from orbitals= 2.120279906651D+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]+ FREQ Storage needed: 73114 in NPA, 96873 in NBO (1703934385 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99953 -10.29216 2 C 1 S Val( 2S) 1.12090 -0.48495 3 C 1 S Ryd( 4S) 0.00105 1.10787 4 C 1 S Ryd( 3S) 0.00019 0.45167 5 C 1 S Ryd( 5S) 0.00001 4.17464 6 C 1 px Val( 2p) 0.86173 -0.26898 7 C 1 px Ryd( 4p) 0.00300 0.43131 8 C 1 px Ryd( 3p) 0.00018 0.10403 9 C 1 py Val( 2p) 1.23603 -0.30088 10 C 1 py Ryd( 4p) 0.00238 0.52531 11 C 1 py Ryd( 3p) 0.00009 0.15466 12 C 1 pz Val( 2p) 1.25374 -0.30239 13 C 1 pz Ryd( 4p) 0.00236 0.52976 14 C 1 pz Ryd( 3p) 0.00009 0.15705 15 C 1 dxy Ryd( 3d) 0.00081 2.10752 16 C 1 dxz Ryd( 3d) 0.00071 2.08992 17 C 1 dyz Ryd( 3d) 0.00093 2.31331 18 C 1 dx2y2 Ryd( 3d) 0.00079 2.03374 19 C 1 dz2 Ryd( 3d) 0.00055 2.02009 20 H 2 S Val( 1S) 0.72565 -0.09552 21 H 2 S Ryd( 2S) 0.00036 0.57740 22 H 2 px Ryd( 2p) 0.00019 2.33638 23 H 2 py Ryd( 2p) 0.00022 2.55423 24 H 2 pz Ryd( 2p) 0.00012 2.27557 25 H 3 S Val( 1S) 0.72565 -0.09552 26 H 3 S Ryd( 2S) 0.00036 0.57740 27 H 3 px Ryd( 2p) 0.00004 2.13534 28 H 3 py Ryd( 2p) 0.00026 2.53635 29 H 3 pz Ryd( 2p) 0.00024 2.49451 30 H 4 S Val( 1S) 0.72565 -0.09552 31 H 4 S Ryd( 2S) 0.00036 0.57740 32 H 4 px Ryd( 2p) 0.00017 2.30190 33 H 4 py Ryd( 2p) 0.00012 2.25829 34 H 4 pz Ryd( 2p) 0.00025 2.60601 35 C 5 S Cor( 1S) 1.99953 -10.29216 36 C 5 S Val( 2S) 1.12090 -0.48495 37 C 5 S Ryd( 4S) 0.00105 1.10784 38 C 5 S Ryd( 3S) 0.00019 0.45168 39 C 5 S Ryd( 5S) 0.00001 4.17464 40 C 5 px Val( 2p) 1.17287 -0.29550 41 C 5 px Ryd( 4p) 0.00249 0.50946 42 C 5 px Ryd( 3p) 0.00011 0.14612 43 C 5 py Val( 2p) 1.22437 -0.29989 44 C 5 py Ryd( 4p) 0.00240 0.52238 45 C 5 py Ryd( 3p) 0.00010 0.15308 46 C 5 pz Val( 2p) 0.95429 -0.27687 47 C 5 pz Ryd( 4p) 0.00285 0.45455 48 C 5 pz Ryd( 3p) 0.00016 0.11656 49 C 5 dxy Ryd( 3d) 0.00071 2.14940 50 C 5 dxz Ryd( 3d) 0.00088 2.06004 51 C 5 dyz Ryd( 3d) 0.00106 2.26461 52 C 5 dx2y2 Ryd( 3d) 0.00056 2.09970 53 C 5 dz2 Ryd( 3d) 0.00058 1.99083 54 H 6 S Val( 1S) 0.72565 -0.09552 55 H 6 S Ryd( 2S) 0.00036 0.57740 56 H 6 px Ryd( 2p) 0.00012 2.34180 57 H 6 py Ryd( 2p) 0.00028 2.56993 58 H 6 pz Ryd( 2p) 0.00014 2.25446 59 H 7 S Val( 1S) 0.72565 -0.09551 60 H 7 S Ryd( 2S) 0.00036 0.57739 61 H 7 px Ryd( 2p) 0.00038 2.74164 62 H 7 py Ryd( 2p) 0.00011 2.24184 63 H 7 pz Ryd( 2p) 0.00005 2.18271 64 H 8 S Val( 1S) 0.72564 -0.09552 65 H 8 S Ryd( 2S) 0.00036 0.57740 66 H 8 px Ryd( 2p) 0.00007 2.16833 67 H 8 py Ryd( 2p) 0.00020 2.51917 68 H 8 pz Ryd( 2p) 0.00027 2.47869 69 C 9 S Cor( 1S) 1.99953 -10.29216 70 C 9 S Val( 2S) 1.12090 -0.48495 71 C 9 S Ryd( 4S) 0.00105 1.10786 72 C 9 S Ryd( 3S) 0.00019 0.45166 73 C 9 S Ryd( 5S) 0.00001 4.17464 74 C 9 px Val( 2p) 1.14777 -0.29336 75 C 9 px Ryd( 4p) 0.00253 0.50316 76 C 9 px Ryd( 3p) 0.00011 0.14272 77 C 9 py Val( 2p) 0.99144 -0.28003 78 C 9 py Ryd( 4p) 0.00279 0.46389 79 C 9 py Ryd( 3p) 0.00015 0.12158 80 C 9 pz Val( 2p) 1.21231 -0.29886 81 C 9 pz Ryd( 4p) 0.00242 0.51936 82 C 9 pz Ryd( 3p) 0.00010 0.15144 83 C 9 dxy Ryd( 3d) 0.00095 2.08566 84 C 9 dxz Ryd( 3d) 0.00069 2.11357 85 C 9 dyz Ryd( 3d) 0.00107 2.26496 86 C 9 dx2y2 Ryd( 3d) 0.00059 2.07398 87 C 9 dz2 Ryd( 3d) 0.00050 2.02641 88 H 10 S Val( 1S) 0.72565 -0.09552 89 H 10 S Ryd( 2S) 0.00036 0.57740 90 H 10 px Ryd( 2p) 0.00038 2.74073 91 H 10 py Ryd( 2p) 0.00006 2.20853 92 H 10 pz Ryd( 2p) 0.00009 2.21695 93 H 11 S Val( 1S) 0.72565 -0.09552 94 H 11 S Ryd( 2S) 0.00036 0.57739 95 H 11 px Ryd( 2p) 0.00010 2.30633 96 H 11 py Ryd( 2p) 0.00013 2.24067 97 H 11 pz Ryd( 2p) 0.00031 2.61919 98 H 12 S Val( 1S) 0.72565 -0.09552 99 H 12 S Ryd( 2S) 0.00036 0.57740 100 H 12 px Ryd( 2p) 0.00007 2.16616 101 H 12 py Ryd( 2p) 0.00029 2.52376 102 H 12 pz Ryd( 2p) 0.00018 2.47628 103 C 13 S Cor( 1S) 1.99953 -10.29215 104 C 13 S Val( 2S) 1.12090 -0.48494 105 C 13 S Ryd( 4S) 0.00105 1.10789 106 C 13 S Ryd( 3S) 0.00019 0.45164 107 C 13 S Ryd( 5S) 0.00001 4.17468 108 C 13 px Val( 2p) 1.28630 -0.30516 109 C 13 px Ryd( 4p) 0.00230 0.53794 110 C 13 px Ryd( 3p) 0.00008 0.16147 111 C 13 py Val( 2p) 1.01685 -0.28220 112 C 13 py Ryd( 4p) 0.00275 0.47028 113 C 13 py Ryd( 3p) 0.00015 0.12501 114 C 13 pz Val( 2p) 1.04834 -0.28488 115 C 13 pz Ryd( 4p) 0.00269 0.47818 116 C 13 pz Ryd( 3p) 0.00014 0.12927 117 C 13 dxy Ryd( 3d) 0.00066 2.15121 118 C 13 dxz Ryd( 3d) 0.00061 2.12473 119 C 13 dyz Ryd( 3d) 0.00137 2.19960 120 C 13 dx2y2 Ryd( 3d) 0.00068 2.07026 121 C 13 dz2 Ryd( 3d) 0.00047 2.01878 122 H 14 S Val( 1S) 0.72566 -0.09552 123 H 14 S Ryd( 2S) 0.00036 0.57740 124 H 14 px Ryd( 2p) 0.00016 2.36207 125 H 14 py Ryd( 2p) 0.00031 2.55962 126 H 14 pz Ryd( 2p) 0.00007 2.24451 127 H 15 S Val( 1S) 0.72566 -0.09552 128 H 15 S Ryd( 2S) 0.00036 0.57740 129 H 15 px Ryd( 2p) 0.00014 2.32862 130 H 15 py Ryd( 2p) 0.00007 2.22588 131 H 15 pz Ryd( 2p) 0.00033 2.61170 132 H 16 S Val( 1S) 0.72566 -0.09552 133 H 16 S Ryd( 2S) 0.00036 0.57740 134 H 16 px Ryd( 2p) 0.00033 2.73547 135 H 16 py Ryd( 2p) 0.00012 2.22651 136 H 16 pz Ryd( 2p) 0.00010 2.20422 137 N 17 S Cor( 1S) 1.99956 -14.47799 138 N 17 S Val( 2S) 1.26604 -0.83026 139 N 17 S Ryd( 3S) 0.00230 1.46785 140 N 17 S Ryd( 4S) 0.00001 1.98320 141 N 17 S Ryd( 5S) 0.00000 2.34088 142 N 17 px Val( 2p) 1.35430 -0.50022 143 N 17 px Ryd( 3p) 0.00165 0.25859 144 N 17 px Ryd( 4p) 0.00021 0.71954 145 N 17 py Val( 2p) 1.35431 -0.50021 146 N 17 py Ryd( 3p) 0.00165 0.25859 147 N 17 py Ryd( 4p) 0.00021 0.71954 148 N 17 pz Val( 2p) 1.35431 -0.50021 149 N 17 pz Ryd( 3p) 0.00165 0.25859 150 N 17 pz Ryd( 4p) 0.00021 0.71955 151 N 17 dxy Ryd( 3d) 0.00093 1.98594 152 N 17 dxz Ryd( 3d) 0.00090 1.95880 153 N 17 dyz Ryd( 3d) 0.00107 2.12708 154 N 17 dx2y2 Ryd( 3d) 0.00088 1.93034 155 N 17 dz2 Ryd( 3d) 0.00082 1.87333 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 5 Population inversion found on atom C 9 Population inversion found on atom C 13 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48510 1.99953 4.47241 0.01316 6.48510 H 2 0.27345 0.00000 0.72565 0.00090 0.72655 H 3 0.27345 0.00000 0.72565 0.00090 0.72655 H 4 0.27345 0.00000 0.72565 0.00090 0.72655 C 5 -0.48511 1.99953 4.47242 0.01315 6.48511 H 6 0.27345 0.00000 0.72565 0.00090 0.72655 H 7 0.27345 0.00000 0.72565 0.00090 0.72655 H 8 0.27346 0.00000 0.72564 0.00090 0.72654 C 9 -0.48510 1.99953 4.47242 0.01315 6.48510 H 10 0.27345 0.00000 0.72565 0.00090 0.72655 H 11 0.27345 0.00000 0.72565 0.00090 0.72655 H 12 0.27345 0.00000 0.72565 0.00090 0.72655 C 13 -0.48507 1.99953 4.47239 0.01316 6.48507 H 14 0.27344 0.00000 0.72566 0.00090 0.72656 H 15 0.27344 0.00000 0.72566 0.00090 0.72656 H 16 0.27344 0.00000 0.72566 0.00090 0.72656 N 17 -0.34101 1.99956 5.32896 0.01250 7.34101 ======================================================================= * Total * 1.00000 9.99769 31.92641 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99769 ( 99.9769% of 10) Valence 31.92641 ( 99.7700% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)4p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)4p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)4p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)4p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.27)2p( 4.06) 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 41.83341 0.16659 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99768 ( 99.977% of 10) Valence Lewis 31.83573 ( 99.487% of 32) ================== ============================ Total Lewis 41.83341 ( 99.603% of 42) ----------------------------------------------------- Valence non-Lewis 0.12273 ( 0.292% of 42) Rydberg non-Lewis 0.04386 ( 0.104% of 42) ================== ============================ Total non-Lewis 0.16659 ( 0.397% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99079) BD ( 1) C 1 - H 2 ( 63.67%) 0.7979* C 1 s( 26.75%)p 2.74( 73.20%)d 0.00( 0.05%) 0.0000 0.5172 0.0003 0.0011 -0.0001 -0.4235 -0.0157 -0.0057 -0.6670 0.0194 0.0023 0.3272 0.0012 0.0016 0.0146 -0.0058 -0.0121 -0.0103 -0.0063 ( 36.33%) 0.6028* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 0.0154 0.0158 -0.0098 2. (1.99079) BD ( 1) C 1 - H 3 ( 63.67%) 0.7979* C 1 s( 26.75%)p 2.74( 73.20%)d 0.00( 0.05%) 0.0000 0.5172 0.0003 0.0011 -0.0001 0.1097 -0.0247 -0.0059 0.6172 -0.0022 0.0019 0.5817 -0.0031 0.0015 0.0063 0.0059 0.0186 -0.0098 0.0045 ( 36.33%) 0.6028* H 3 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 0.0015 -0.0176 -0.0164 3. (1.99079) BD ( 1) C 1 - H 4 ( 63.67%) 0.7979* C 1 s( 26.75%)p 2.74( 73.20%)d 0.00( 0.05%) 0.0000 0.5172 0.0003 0.0011 -0.0001 -0.3819 -0.0164 -0.0057 0.2982 0.0031 0.0020 -0.7047 0.0186 0.0020 -0.0044 0.0135 -0.0114 0.0000 0.0144 ( 36.33%) 0.6028* H 4 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 0.0143 -0.0093 0.0171 4. (1.98656) BD ( 1) C 1 - N 17 ( 33.21%) 0.5763* C 1 s( 19.73%)p 4.06( 80.11%)d 0.01( 0.16%) -0.0001 -0.4440 0.0064 0.0084 -0.0005 -0.8117 -0.0349 0.0077 0.2898 0.0125 -0.0028 0.2383 0.0103 -0.0023 0.0206 0.0170 -0.0061 -0.0252 0.0159 ( 66.79%) 0.8172* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0014 0.0000 0.0000 0.7859 0.0016 -0.0001 -0.2806 -0.0006 0.0000 -0.2308 -0.0005 0.0000 0.0093 0.0076 -0.0027 -0.0113 0.0072 5. (1.99079) BD ( 1) C 5 - H 6 ( 63.67%) 0.7979* C 5 s( 26.75%)p 2.74( 73.20%)d 0.00( 0.05%) 0.0000 -0.5172 -0.0003 -0.0011 0.0001 0.4693 -0.0199 -0.0032 0.6445 -0.0019 0.0021 -0.3093 -0.0150 -0.0051 -0.0178 0.0079 0.0083 0.0038 0.0087 ( 36.33%) 0.6028* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 -0.0099 -0.0185 0.0119 6. (1.99079) BD ( 1) C 5 - H 7 ( 63.67%) 0.7979* C 5 s( 26.75%)p 2.74( 73.20%)d 0.00( 0.05%) 0.0000 0.5172 0.0003 0.0011 -0.0001 0.7700 -0.0010 0.0028 -0.2687 -0.0045 -0.0022 -0.2573 0.0246 0.0053 -0.0098 -0.0136 0.0048 0.0135 -0.0072 ( 36.33%) 0.6028* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 -0.0223 0.0087 0.0028 7. (1.99079) BD ( 1) C 5 - H 8 ( 63.67%) 0.7979* C 5 s( 26.75%)p 2.74( 73.20%)d 0.00( 0.05%) 0.0000 0.5172 0.0003 0.0011 -0.0001 0.0639 0.0109 0.0031 0.6396 -0.0198 -0.0025 0.5640 0.0107 0.0050 0.0015 0.0002 0.0195 -0.0124 0.0007 ( 36.33%) 0.6028* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 -0.0040 -0.0149 -0.0186 8. (1.98656) BD ( 1) C 5 - N 17 ( 33.21%) 0.5763* C 5 s( 19.73%)p 4.06( 80.11%)d 0.01( 0.16%) 0.0001 0.4440 -0.0064 -0.0084 0.0005 -0.4254 -0.0183 0.0040 0.3192 0.0137 -0.0030 -0.7188 -0.0309 0.0068 -0.0119 0.0268 -0.0201 0.0035 0.0190 ( 66.79%) 0.8172* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0014 0.0000 0.0000 0.4119 0.0008 0.0000 -0.3091 -0.0006 0.0000 0.6960 0.0014 -0.0001 -0.0054 0.0121 -0.0091 0.0016 0.0085 9. (1.99079) BD ( 1) C 9 - H 10 ( 63.67%) 0.7979* C 9 s( 26.75%)p 2.74( 73.20%)d 0.00( 0.05%) 0.0000 0.5172 0.0003 0.0011 -0.0001 0.7684 0.0002 0.0031 -0.3056 0.0243 0.0050 -0.2179 -0.0061 -0.0024 -0.0154 -0.0075 0.0044 0.0118 -0.0093 ( 36.33%) 0.6028* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 -0.0225 0.0043 0.0075 10. (1.99079) BD ( 1) C 9 - H 11 ( 63.67%) 0.7979* C 9 s( 26.75%)p 2.74( 73.20%)d 0.00( 0.05%) 0.0000 0.5172 0.0003 0.0011 -0.0001 -0.4292 0.0204 0.0035 0.2840 0.0143 0.0048 -0.6830 0.0017 -0.0023 -0.0068 0.0175 -0.0080 0.0048 0.0099 ( 36.33%) 0.6028* H 11 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 0.0086 -0.0110 0.0196 11. (1.99079) BD ( 1) C 9 - H 12 ( 63.67%) 0.7979* C 9 s( 26.75%)p 2.74( 73.20%)d 0.00( 0.05%) 0.0000 0.5172 0.0003 0.0011 -0.0001 0.0624 0.0121 0.0034 0.6027 0.0089 0.0047 0.6034 -0.0200 -0.0027 0.0001 0.0014 0.0200 -0.0082 0.0082 ( 36.33%) 0.6028* H 12 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 -0.0041 -0.0193 -0.0138 12. (1.98656) BD ( 1) C 9 - N 17 ( 33.21%) 0.5763* C 9 s( 19.73%)p 4.06( 80.11%)d 0.01( 0.16%) 0.0001 0.4440 -0.0064 -0.0084 0.0005 -0.4685 -0.0202 0.0044 -0.6779 -0.0292 0.0064 0.3470 0.0149 -0.0033 0.0278 -0.0143 -0.0206 -0.0105 -0.0111 ( 66.79%) 0.8172* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0014 0.0000 0.0000 0.4537 0.0009 -0.0001 0.6565 0.0013 -0.0001 -0.3360 -0.0007 0.0000 0.0125 -0.0064 -0.0093 -0.0047 -0.0050 13. (1.99079) BD ( 1) C 13 - H 14 ( 63.67%) 0.7979* C 13 s( 26.75%)p 2.74( 73.20%)d 0.00( 0.05%) 0.0000 0.5172 0.0003 0.0011 -0.0001 -0.4506 0.0053 -0.0004 -0.6323 -0.0076 -0.0045 0.3585 -0.0232 -0.0045 0.0144 -0.0102 -0.0142 -0.0035 -0.0036 ( 36.33%) 0.6028* H 14 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 0.0122 0.0199 -0.0060 14. (1.99079) BD ( 1) C 13 - H 15 ( 63.67%) 0.7979* C 13 s( 26.75%)p 2.74( 73.20%)d 0.00( 0.05%) 0.0000 -0.5172 -0.0003 -0.0011 0.0001 0.4087 -0.0046 0.0004 -0.3331 0.0239 0.0048 0.6733 0.0058 0.0042 0.0087 -0.0140 0.0144 -0.0010 -0.0075 ( 36.33%) 0.6028* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 -0.0111 0.0052 -0.0208 15. (1.99079) BD ( 1) C 13 - H 16 ( 63.67%) 0.7979* C 13 s( 26.75%)p 2.74( 73.20%)d 0.00( 0.05%) 0.0000 0.5172 0.0003 0.0011 -0.0001 0.7888 -0.0156 -0.0009 -0.2566 -0.0139 -0.0046 -0.2081 -0.0137 -0.0043 -0.0094 -0.0073 0.0009 0.0170 -0.0103 ( 36.33%) 0.6028* H 16 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 -0.0201 0.0102 0.0087 16. (1.98656) BD ( 1) C 13 - N 17 ( 33.21%) 0.5763* C 13 s( 19.73%)p 4.06( 80.11%)d 0.01( 0.16%) -0.0001 -0.4440 0.0064 0.0084 -0.0005 -0.0823 -0.0035 0.0008 -0.6485 -0.0279 0.0062 -0.6101 -0.0262 0.0058 -0.0047 -0.0044 -0.0347 0.0181 -0.0080 ( 66.79%) 0.8172* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0014 0.0000 0.0000 0.0797 0.0002 0.0000 0.6280 0.0013 -0.0001 0.5907 0.0012 -0.0001 -0.0021 -0.0020 -0.0156 0.0082 -0.0036 17. (1.99953) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99953) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99953) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99953) CR ( 1) C 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99956) CR ( 1) N 17 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 0.0000 0.0000 0.0000 0.0000 22. (0.00228) RY*( 1) C 1 s( 0.00%)p 1.00( 87.30%)d 0.15( 12.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 0.3124 -0.0221 0.0204 0.8778 -0.0620 -0.0001 -0.0034 0.0002 0.2552 -0.0738 -0.1604 0.1694 -0.0447 23. (0.00228) RY*( 2) C 1 s( 0.00%)p 1.00( 87.30%)d 0.15( 12.70%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0055 0.2350 -0.0166 -0.0019 -0.0802 0.0057 0.0209 0.8981 -0.0634 -0.0960 0.2782 -0.1573 0.0956 -0.0805 24. (0.00153) RY*( 3) C 1 s( 60.76%)p 0.61( 37.15%)d 0.03( 2.09%) 0.0000 -0.0070 0.7754 0.0784 -0.0083 0.0269 -0.5516 0.0329 -0.0096 0.1970 -0.0117 -0.0079 0.1619 -0.0097 -0.0736 -0.0606 0.0216 0.0900 -0.0569 25. (0.00046) RY*( 4) C 1 s( 53.31%)p 0.79( 42.02%)d 0.09( 4.67%) 0.0000 0.0084 0.5190 -0.5126 0.0299 -0.0395 0.5798 -0.0920 0.0141 -0.2070 0.0328 0.0116 -0.1703 0.0270 -0.1101 -0.0905 0.0323 0.1346 -0.0851 26. (0.00009) RY*( 5) C 1 s( 0.00%)p 1.00( 83.20%)d 0.20( 16.80%) 27. (0.00009) RY*( 6) C 1 s( 0.00%)p 1.00( 83.20%)d 0.20( 16.80%) 28. (0.00005) RY*( 7) C 1 s( 76.26%)p 0.29( 22.10%)d 0.02( 1.64%) 29. (0.00001) RY*( 8) C 1 s( 3.78%)p 2.93( 11.05%)d22.54( 85.17%) 30. (0.00000) RY*( 9) C 1 s( 3.24%)p29.44( 95.41%)d 0.42( 1.35%) 31. (0.00001) RY*(10) C 1 s( 2.50%)p 5.37( 13.41%)d33.68( 84.09%) 32. (0.00000) RY*(11) C 1 s( 95.27%)p 0.02( 2.37%)d 0.02( 2.36%) 33. (0.00000) RY*(12) C 1 s( 0.17%)p60.75( 10.07%)d99.99( 89.76%) 34. (0.00001) RY*(13) C 1 s( 3.42%)p 3.54( 12.09%)d24.72( 84.49%) 35. (0.00000) RY*(14) C 1 s( 1.34%)p10.15( 13.61%)d63.44( 85.05%) 36. (0.00037) RY*( 1) H 2 s( 98.37%)p 0.02( 1.63%) -0.0002 0.9918 -0.0920 0.0873 0.0135 37. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 38. (0.00004) RY*( 3) H 2 s( 1.53%)p64.55( 98.47%) 39. (0.00001) RY*( 4) H 2 s( 0.16%)p99.99( 99.84%) 40. (0.00037) RY*( 1) H 3 s( 98.37%)p 0.02( 1.63%) -0.0002 0.9918 -0.1275 0.0018 -0.0034 41. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 42. (0.00004) RY*( 3) H 3 s( 1.53%)p64.52( 98.47%) 43. (0.00001) RY*( 4) H 3 s( 0.16%)p99.99( 99.84%) 44. (0.00037) RY*( 1) H 4 s( 98.37%)p 0.02( 1.63%) -0.0002 0.9918 -0.0948 0.0231 0.0822 45. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 46. (0.00004) RY*( 3) H 4 s( 1.53%)p64.52( 98.47%) 47. (0.00001) RY*( 4) H 4 s( 0.16%)p99.99( 99.84%) 48. (0.00228) RY*( 1) C 5 s( 0.00%)p 1.00( 87.29%)d 0.15( 12.71%) 0.0000 0.0000 0.0005 0.0000 0.0000 0.0181 0.7798 -0.0551 -0.0021 -0.0916 0.0065 -0.0117 -0.5017 0.0355 0.1799 -0.0889 -0.0420 -0.1828 0.2272 49. (0.00228) RY*( 2) C 5 s( 0.00%)p 1.00( 87.29%)d 0.15( 12.71%) 0.0000 0.0000 0.0008 0.0001 0.0000 0.0059 0.2530 -0.0179 0.0202 0.8653 -0.0612 0.0054 0.2353 -0.0167 -0.0582 -0.1295 -0.2820 -0.0967 -0.1345 50. (0.00153) RY*( 3) C 5 s( 60.76%)p 0.61( 37.15%)d 0.03( 2.09%) 0.0000 -0.0070 0.7754 0.0785 -0.0083 -0.0141 0.2885 -0.0172 0.0106 -0.2178 0.0130 -0.0238 0.4886 -0.0292 -0.0426 0.0960 -0.0715 0.0126 0.0679 51. (0.00046) RY*( 4) C 5 s( 53.30%)p 0.79( 42.02%)d 0.09( 4.67%) 0.0000 0.0084 0.5190 -0.5126 0.0299 0.0207 -0.3039 0.0482 -0.0155 0.2281 -0.0362 0.0350 -0.5135 0.0815 -0.0636 0.1432 -0.1074 0.0185 0.1015 52. (0.00009) RY*( 5) C 5 s( 0.00%)p 1.00( 83.20%)d 0.20( 16.80%) 53. (0.00009) RY*( 6) C 5 s( 0.00%)p 1.00( 83.20%)d 0.20( 16.80%) 54. (0.00005) RY*( 7) C 5 s( 76.26%)p 0.29( 22.10%)d 0.02( 1.64%) 55. (0.00001) RY*( 8) C 5 s( 4.04%)p 3.11( 12.55%)d20.64( 83.41%) 56. (0.00000) RY*( 9) C 5 s( 3.57%)p27.04( 96.43%)d 0.00( 0.00%) 57. (0.00001) RY*(10) C 5 s( 0.61%)p21.12( 12.85%)d99.99( 86.54%) 58. (0.00001) RY*(11) C 5 s( 3.08%)p 3.70( 11.39%)d27.78( 85.53%) 59. (0.00001) RY*(12) C 5 s( 1.92%)p 4.41( 8.46%)d46.65( 89.62%) 60. (0.00001) RY*(13) C 5 s( 0.07%)p99.99( 14.05%)d99.99( 85.88%) 61. (0.00000) RY*(14) C 5 s( 96.43%)p 0.02( 2.30%)d 0.01( 1.27%) 62. (0.00037) RY*( 1) H 6 s( 98.37%)p 0.02( 1.63%) -0.0002 0.9918 0.0942 -0.0045 0.0859 63. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 64. (0.00004) RY*( 3) H 6 s( 1.52%)p64.63( 98.48%) 65. (0.00001) RY*( 4) H 6 s( 0.16%)p99.99( 99.84%) 66. (0.00037) RY*( 1) H 7 s( 98.37%)p 0.02( 1.63%) -0.0002 0.9918 0.0118 -0.0294 0.1235 67. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 68. (0.00004) RY*( 3) H 7 s( 1.52%)p64.60( 98.48%) 69. (0.00001) RY*( 4) H 7 s( 0.16%)p99.99( 99.84%) 70. (0.00037) RY*( 1) H 8 s( 98.37%)p 0.02( 1.63%) -0.0002 0.9918 0.0587 -0.0898 0.0689 71. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 72. (0.00004) RY*( 3) H 8 s( 1.52%)p64.59( 98.48%) 73. (0.00001) RY*( 4) H 8 s( 0.16%)p99.99( 99.84%) 74. (0.00228) RY*( 1) C 9 s( 0.00%)p 1.00( 87.30%)d 0.15( 12.70%) 0.0000 0.0000 0.0004 0.0001 0.0000 0.0179 0.7705 -0.0544 -0.0122 -0.5237 0.0370 0.0004 0.0162 -0.0012 -0.0567 0.1626 -0.0779 -0.2935 0.0719 75. (0.00228) RY*( 2) C 9 s( 0.00%)p 1.00( 87.30%)d 0.15( 12.70%) 0.0000 0.0000 0.0011 0.0001 0.0000 0.0044 0.1913 -0.0135 0.0071 0.3082 -0.0218 0.0200 0.8582 -0.0606 -0.1259 -0.0776 -0.2574 0.0922 0.1744 76. (0.00153) RY*( 3) C 9 s( 60.76%)p 0.61( 37.15%)d 0.03( 2.09%) 0.0000 -0.0070 0.7755 0.0784 -0.0083 -0.0156 0.3178 -0.0190 -0.0225 0.4606 -0.0275 0.0115 -0.2370 0.0141 0.0997 -0.0509 -0.0732 -0.0376 -0.0399 77. (0.00046) RY*( 4) C 9 s( 53.30%)p 0.79( 42.03%)d 0.09( 4.67%) 0.0000 0.0084 0.5190 -0.5126 0.0299 0.0228 -0.3347 0.0531 0.0330 -0.4843 0.0769 -0.0169 0.2479 -0.0394 0.1487 -0.0761 -0.1101 -0.0562 -0.0593 78. (0.00009) RY*( 5) C 9 s( 0.00%)p 1.00( 83.20%)d 0.20( 16.80%) 79. (0.00009) RY*( 6) C 9 s( 0.00%)p 1.00( 83.20%)d 0.20( 16.80%) 80. (0.00005) RY*( 7) C 9 s( 76.26%)p 0.29( 22.10%)d 0.02( 1.64%) 81. (0.00001) RY*( 8) C 9 s( 1.13%)p12.71( 14.39%)d74.64( 84.48%) 82. (0.00000) RY*( 9) C 9 s( 3.52%)p27.38( 96.47%)d 0.00( 0.01%) 83. (0.00001) RY*(10) C 9 s( 3.75%)p 2.51( 9.42%)d23.13( 86.83%) 84. (0.00001) RY*(11) C 9 s( 0.92%)p14.37( 13.17%)d93.74( 85.91%) 85. (0.00001) RY*(12) C 9 s( 2.10%)p 3.85( 8.10%)d42.70( 89.80%) 86. (0.00000) RY*(13) C 9 s( 97.49%)p 0.02( 2.18%)d 0.00( 0.33%) 87. (0.00001) RY*(14) C 9 s( 0.79%)p18.04( 14.30%)d99.99( 84.91%) 88. (0.00037) RY*( 1) H 10 s( 98.37%)p 0.02( 1.63%) -0.0002 0.9918 0.0183 0.1207 -0.0369 89. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 90. (0.00004) RY*( 3) H 10 s( 1.53%)p64.56( 98.47%) 91. (0.00001) RY*( 4) H 10 s( 0.16%)p99.99( 99.84%) 92. (0.00037) RY*( 1) H 11 s( 98.37%)p 0.02( 1.63%) -0.0002 0.9918 0.0979 0.0815 -0.0060 93. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 94. (0.00004) RY*( 3) H 11 s( 1.52%)p64.60( 98.48%) 95. (0.00001) RY*( 4) H 11 s( 0.16%)p99.99( 99.84%) 96. (0.00037) RY*( 1) H 12 s( 98.37%)p 0.02( 1.63%) -0.0002 0.9918 0.0653 0.0603 -0.0916 97. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 98. (0.00004) RY*( 3) H 12 s( 1.53%)p64.52( 98.47%) 99. (0.00001) RY*( 4) H 12 s( 0.16%)p99.99( 99.84%) 100. (0.00228) RY*( 1) C 13 s( 0.00%)p 1.00( 87.30%)d 0.15( 12.70%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0216 0.9278 -0.0655 -0.0014 -0.0592 0.0042 -0.0014 -0.0626 0.0044 0.2577 0.2287 -0.0837 -0.0286 0.0214 101. (0.00228) RY*( 2) C 13 s( 0.00%)p 1.00( 87.30%)d 0.15( 12.70%) 0.0000 0.0000 0.0007 0.0001 0.0000 0.0001 0.0049 -0.0004 -0.0148 -0.6391 0.0452 0.0158 0.6780 -0.0479 -0.0906 0.1003 0.0151 0.1575 0.2893 102. (0.00153) RY*( 3) C 13 s( 60.76%)p 0.61( 37.15%)d 0.03( 2.09%) 0.0000 -0.0070 0.7754 0.0784 -0.0083 0.0027 -0.0562 0.0033 0.0215 -0.4402 0.0263 0.0202 -0.4152 0.0248 0.0167 0.0156 0.1239 -0.0649 0.0284 103. (0.00046) RY*( 4) C 13 s( 53.32%)p 0.79( 42.01%)d 0.09( 4.67%) 0.0000 0.0084 0.5189 -0.5127 0.0299 -0.0040 0.0588 -0.0094 -0.0315 0.4632 -0.0735 -0.0297 0.4358 -0.0692 0.0251 0.0235 0.1852 -0.0969 0.0428 104. (0.00009) RY*( 5) C 13 s( 0.00%)p 1.00( 83.20%)d 0.20( 16.80%) 105. (0.00009) RY*( 6) C 13 s( 0.00%)p 1.00( 83.20%)d 0.20( 16.80%) 106. (0.00005) RY*( 7) C 13 s( 76.25%)p 0.29( 22.11%)d 0.02( 1.64%) 107. (0.00001) RY*( 8) C 13 s( 0.46%)p35.86( 16.42%)d99.99( 83.13%) 108. (0.00000) RY*( 9) C 13 s( 3.28%)p29.39( 96.47%)d 0.08( 0.25%) 109. (0.00001) RY*(10) C 13 s( 0.12%)p99.99( 13.68%)d99.99( 86.20%) 110. (0.00001) RY*(11) C 13 s( 0.11%)p99.99( 13.54%)d99.99( 86.35%) 111. (0.00001) RY*(12) C 13 s( 6.70%)p 0.39( 2.61%)d13.54( 90.69%) 112. (0.00000) RY*(13) C 13 s( 1.53%)p 8.58( 13.13%)d55.79( 85.34%) 113. (0.00000) RY*(14) C 13 s( 97.51%)p 0.02( 2.18%)d 0.00( 0.31%) 114. (0.00037) RY*( 1) H 14 s( 98.37%)p 0.02( 1.63%) -0.0002 0.9918 0.0178 -0.0540 -0.1143 115. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 116. (0.00004) RY*( 3) H 14 s( 1.53%)p64.48( 98.47%) 117. (0.00001) RY*( 4) H 14 s( 0.16%)p99.99( 99.84%) 118. (0.00037) RY*( 1) H 15 s( 98.37%)p 0.02( 1.63%) -0.0002 0.9918 0.0150 -0.1182 -0.0455 119. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 120. (0.00004) RY*( 3) H 15 s( 1.53%)p64.54( 98.47%) 121. (0.00001) RY*( 4) H 15 s( 0.16%)p99.99( 99.84%) 122. (0.00037) RY*( 1) H 16 s( 98.37%)p 0.02( 1.63%) -0.0002 0.9918 -0.0647 -0.0790 -0.0765 123. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 124. (0.00004) RY*( 3) H 16 s( 1.53%)p64.50( 98.47%) 125. (0.00001) RY*( 4) H 16 s( 0.16%)p99.99( 99.84%) 126. (0.00231) RY*( 1) N 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0028 1.0000 -0.0001 0.0000 0.0000 -0.0008 0.0001 0.0000 -0.0003 0.0000 0.0000 -0.0005 0.0001 -0.0001 -0.0001 0.0004 0.0000 -0.0001 127. (0.00198) RY*( 2) N 17 s( 0.00%)p 1.00( 81.23%)d 0.23( 18.77%) 0.0000 0.0000 0.0008 -0.0001 0.0000 -0.0109 0.9010 -0.0178 0.0000 0.0008 0.0000 0.0001 -0.0046 0.0001 0.2199 0.1618 -0.2324 -0.2022 0.1354 128. (0.00198) RY*( 3) N 17 s( 0.00%)p 1.00( 81.23%)d 0.23( 18.77%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0009 0.0000 -0.0109 0.9010 -0.0177 0.0001 -0.0076 0.0003 0.1245 -0.2349 -0.2518 0.0957 -0.2109 129. (0.00198) RY*( 4) N 17 s( 0.00%)p 1.00( 81.23%)d 0.23( 18.77%) 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0001 0.0046 0.0000 -0.0001 0.0076 0.0000 -0.0109 0.9010 -0.0178 -0.2312 0.1559 -0.2460 0.2083 0.0781 130. (0.00067) RY*( 5) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 -0.0003 0.0000 -0.0001 -0.0002 0.0000 0.0000 -0.0004 0.6051 0.3497 0.2277 0.6780 0.0034 131. (0.00066) RY*( 6) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0949 -0.5613 -0.0174 0.2067 0.7955 132. (0.00029) RY*( 7) N 17 s( 0.00%)p 1.00( 53.28%)d 0.88( 46.72%) 0.0000 0.0000 -0.0001 0.0001 0.0000 0.0072 0.1781 0.3363 0.0081 0.2012 0.3801 0.0085 0.2108 0.3980 -0.0663 -0.0696 0.6646 -0.1276 0.0064 133. (0.00029) RY*( 8) N 17 s( 0.00%)p 1.00( 53.32%)d 0.88( 46.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0102 -0.2522 -0.4767 -0.0007 -0.0173 -0.0327 0.0092 0.2296 0.4336 0.5117 0.0046 -0.0348 -0.4477 0.0578 134. (0.00029) RY*( 9) N 17 s( 0.00%)p 1.00( 53.31%)d 0.88( 46.69%) 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0059 -0.1459 -0.2756 0.0111 0.2754 0.5202 -0.0056 -0.1396 -0.2641 -0.1593 0.5077 0.0095 -0.1250 0.4099 135. (0.00016) RY*(10) N 17 s( 0.00%)p 1.00( 65.51%)d 0.53( 34.49%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0006 -0.0128 0.0365 0.0001 0.0017 -0.0044 -0.0117 -0.2671 0.7629 -0.3028 0.2254 -0.3413 0.2685 0.1179 136. (0.00016) RY*(11) N 17 s( 0.00%)p 1.00( 65.52%)d 0.53( 34.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0042 0.0118 -0.0117 -0.2674 0.7638 -0.0001 -0.0015 0.0042 0.1694 -0.3116 -0.3509 0.1291 -0.2813 137. (0.00016) RY*(12) N 17 s( 0.00%)p 1.00( 65.51%)d 0.53( 34.49%) 0.0000 0.0000 -0.0001 -0.0001 0.0000 -0.0117 -0.2671 0.7629 0.0002 0.0041 -0.0117 0.0006 0.0128 -0.0364 0.3087 0.2150 -0.2949 -0.2880 0.1832 138. (0.00000) RY*(13) N 17 s(100.00%) 139. (0.00001) RY*(14) N 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 140. (0.00438) BD*( 1) C 1 - H 2 ( 36.33%) 0.6028* C 1 s( 26.75%)p 2.74( 73.20%)d 0.00( 0.05%) 0.0000 -0.5172 -0.0003 -0.0011 0.0001 0.4235 0.0157 0.0057 0.6670 -0.0194 -0.0023 -0.3272 -0.0012 -0.0016 -0.0146 0.0058 0.0121 0.0103 0.0063 ( 63.67%) -0.7979* H 2 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 -0.0154 -0.0158 0.0098 141. (0.00438) BD*( 1) C 1 - H 3 ( 36.33%) 0.6028* C 1 s( 26.75%)p 2.74( 73.20%)d 0.00( 0.05%) 0.0000 -0.5172 -0.0003 -0.0011 0.0001 -0.1097 0.0247 0.0059 -0.6172 0.0022 -0.0019 -0.5817 0.0031 -0.0015 -0.0063 -0.0059 -0.0186 0.0098 -0.0045 ( 63.67%) -0.7979* H 3 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 -0.0015 0.0176 0.0164 142. (0.00438) BD*( 1) C 1 - H 4 ( 36.33%) 0.6028* C 1 s( 26.75%)p 2.74( 73.20%)d 0.00( 0.05%) 0.0000 -0.5172 -0.0003 -0.0011 0.0001 0.3819 0.0164 0.0057 -0.2982 -0.0031 -0.0020 0.7047 -0.0186 -0.0020 0.0044 -0.0135 0.0114 0.0000 -0.0144 ( 63.67%) -0.7979* H 4 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 -0.0143 0.0093 -0.0171 143. (0.01754) BD*( 1) C 1 - N 17 ( 66.79%) 0.8172* C 1 s( 19.73%)p 4.06( 80.11%)d 0.01( 0.16%) -0.0001 -0.4440 0.0064 0.0084 -0.0005 -0.8117 -0.0349 0.0077 0.2898 0.0125 -0.0028 0.2383 0.0103 -0.0023 0.0206 0.0170 -0.0061 -0.0252 0.0159 ( 33.21%) -0.5763* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0014 0.0000 0.0000 0.7859 0.0016 -0.0001 -0.2806 -0.0006 0.0000 -0.2308 -0.0005 0.0000 0.0093 0.0076 -0.0027 -0.0113 0.0072 144. (0.00438) BD*( 1) C 5 - H 6 ( 36.33%) 0.6028* C 5 s( 26.75%)p 2.74( 73.20%)d 0.00( 0.05%) 0.0000 0.5172 0.0003 0.0011 -0.0001 -0.4693 0.0199 0.0032 -0.6445 0.0019 -0.0021 0.3093 0.0150 0.0051 0.0178 -0.0079 -0.0083 -0.0038 -0.0087 ( 63.67%) -0.7979* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 0.0099 0.0185 -0.0119 145. (0.00438) BD*( 1) C 5 - H 7 ( 36.33%) 0.6028* C 5 s( 26.75%)p 2.74( 73.20%)d 0.00( 0.05%) 0.0000 -0.5172 -0.0003 -0.0011 0.0001 -0.7700 0.0010 -0.0028 0.2687 0.0045 0.0022 0.2573 -0.0246 -0.0053 0.0098 0.0136 -0.0048 -0.0135 0.0072 ( 63.67%) -0.7979* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 0.0223 -0.0087 -0.0028 146. (0.00438) BD*( 1) C 5 - H 8 ( 36.33%) 0.6028* C 5 s( 26.75%)p 2.74( 73.20%)d 0.00( 0.05%) 0.0000 -0.5172 -0.0003 -0.0011 0.0001 -0.0639 -0.0109 -0.0031 -0.6396 0.0198 0.0025 -0.5640 -0.0107 -0.0050 -0.0015 -0.0002 -0.0195 0.0124 -0.0007 ( 63.67%) -0.7979* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 0.0040 0.0149 0.0186 147. (0.01754) BD*( 1) C 5 - N 17 ( 66.79%) 0.8172* C 5 s( 19.73%)p 4.06( 80.11%)d 0.01( 0.16%) 0.0001 0.4440 -0.0064 -0.0084 0.0005 -0.4254 -0.0183 0.0040 0.3192 0.0137 -0.0030 -0.7188 -0.0309 0.0068 -0.0119 0.0268 -0.0201 0.0035 0.0190 ( 33.21%) -0.5763* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0014 0.0000 0.0000 0.4119 0.0008 0.0000 -0.3091 -0.0006 0.0000 0.6960 0.0014 -0.0001 -0.0054 0.0121 -0.0091 0.0016 0.0085 148. (0.00438) BD*( 1) C 9 - H 10 ( 36.33%) 0.6028* C 9 s( 26.75%)p 2.74( 73.20%)d 0.00( 0.05%) 0.0000 -0.5172 -0.0003 -0.0011 0.0001 -0.7684 -0.0002 -0.0031 0.3056 -0.0243 -0.0050 0.2179 0.0061 0.0024 0.0154 0.0075 -0.0044 -0.0118 0.0093 ( 63.67%) -0.7979* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 0.0225 -0.0043 -0.0075 149. (0.00438) BD*( 1) C 9 - H 11 ( 36.33%) 0.6028* C 9 s( 26.75%)p 2.74( 73.20%)d 0.00( 0.05%) 0.0000 -0.5172 -0.0003 -0.0011 0.0001 0.4292 -0.0204 -0.0035 -0.2840 -0.0143 -0.0048 0.6830 -0.0017 0.0023 0.0068 -0.0175 0.0080 -0.0048 -0.0099 ( 63.67%) -0.7979* H 11 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 -0.0086 0.0110 -0.0196 150. (0.00438) BD*( 1) C 9 - H 12 ( 36.33%) 0.6028* C 9 s( 26.75%)p 2.74( 73.20%)d 0.00( 0.05%) 0.0000 -0.5172 -0.0003 -0.0011 0.0001 -0.0624 -0.0121 -0.0034 -0.6027 -0.0089 -0.0047 -0.6034 0.0200 0.0027 -0.0001 -0.0014 -0.0200 0.0082 -0.0082 ( 63.67%) -0.7979* H 12 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 0.0041 0.0193 0.0138 151. (0.01754) BD*( 1) C 9 - N 17 ( 66.79%) 0.8172* C 9 s( 19.73%)p 4.06( 80.11%)d 0.01( 0.16%) 0.0001 0.4440 -0.0064 -0.0084 0.0005 -0.4685 -0.0202 0.0044 -0.6779 -0.0292 0.0064 0.3470 0.0149 -0.0033 0.0278 -0.0143 -0.0206 -0.0105 -0.0111 ( 33.21%) -0.5763* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0014 0.0000 0.0000 0.4537 0.0009 -0.0001 0.6565 0.0013 -0.0001 -0.3360 -0.0007 0.0000 0.0125 -0.0064 -0.0093 -0.0047 -0.0050 152. (0.00438) BD*( 1) C 13 - H 14 ( 36.33%) 0.6028* C 13 s( 26.75%)p 2.74( 73.20%)d 0.00( 0.05%) 0.0000 -0.5172 -0.0003 -0.0011 0.0001 0.4506 -0.0053 0.0004 0.6323 0.0076 0.0045 -0.3585 0.0232 0.0045 -0.0144 0.0102 0.0142 0.0035 0.0036 ( 63.67%) -0.7979* H 14 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 -0.0122 -0.0199 0.0060 153. (0.00438) BD*( 1) C 13 - H 15 ( 36.33%) 0.6028* C 13 s( 26.75%)p 2.74( 73.20%)d 0.00( 0.05%) 0.0000 0.5172 0.0003 0.0011 -0.0001 -0.4087 0.0046 -0.0004 0.3331 -0.0239 -0.0048 -0.6733 -0.0058 -0.0042 -0.0087 0.0140 -0.0144 0.0010 0.0075 ( 63.67%) -0.7979* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 0.0111 -0.0052 0.0208 154. (0.00438) BD*( 1) C 13 - H 16 ( 36.33%) 0.6028* C 13 s( 26.75%)p 2.74( 73.20%)d 0.00( 0.05%) 0.0000 -0.5172 -0.0003 -0.0011 0.0001 -0.7888 0.0156 0.0009 0.2566 0.0139 0.0046 0.2081 0.0137 0.0043 0.0094 0.0073 -0.0009 -0.0170 0.0103 ( 63.67%) -0.7979* H 16 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 0.0201 -0.0102 -0.0087 155. (0.01754) BD*( 1) C 13 - N 17 ( 66.79%) 0.8172* C 13 s( 19.73%)p 4.06( 80.11%)d 0.01( 0.16%) -0.0001 -0.4440 0.0064 0.0084 -0.0005 -0.0823 -0.0035 0.0008 -0.6485 -0.0279 0.0062 -0.6101 -0.0262 0.0058 -0.0047 -0.0044 -0.0347 0.0181 -0.0080 ( 33.21%) -0.5763* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0014 0.0000 0.0000 0.0797 0.0002 0.0000 0.6280 0.0013 -0.0001 0.5907 0.0012 -0.0001 -0.0021 -0.0020 -0.0156 0.0082 -0.0036 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) C 1 - H 2 /151. BD*( 1) C 9 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /155. BD*( 1) C 13 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /147. BD*( 1) C 5 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 48. RY*( 1) C 5 0.95 1.65 0.036 4. BD ( 1) C 1 - N 17 / 74. RY*( 1) C 9 0.94 1.65 0.035 4. BD ( 1) C 1 - N 17 /100. RY*( 1) C 13 0.97 1.65 0.036 4. BD ( 1) C 1 - N 17 /145. BD*( 1) C 5 - H 7 1.06 1.18 0.032 4. BD ( 1) C 1 - N 17 /147. BD*( 1) C 5 - N 17 0.59 0.96 0.021 4. BD ( 1) C 1 - N 17 /148. BD*( 1) C 9 - H 10 1.06 1.18 0.032 4. BD ( 1) C 1 - N 17 /151. BD*( 1) C 9 - N 17 0.59 0.96 0.021 4. BD ( 1) C 1 - N 17 /154. BD*( 1) C 13 - H 16 1.06 1.18 0.032 4. BD ( 1) C 1 - N 17 /155. BD*( 1) C 13 - N 17 0.59 0.96 0.021 5. BD ( 1) C 5 - H 6 /151. BD*( 1) C 9 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /143. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /155. BD*( 1) C 13 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 0.93 1.65 0.035 8. BD ( 1) C 5 - N 17 / 75. RY*( 2) C 9 0.57 1.65 0.027 8. BD ( 1) C 5 - N 17 /101. RY*( 2) C 13 0.76 1.65 0.032 8. BD ( 1) C 5 - N 17 /142. BD*( 1) C 1 - H 4 1.06 1.18 0.032 8. BD ( 1) C 5 - N 17 /143. BD*( 1) C 1 - N 17 0.59 0.96 0.021 8. BD ( 1) C 5 - N 17 /149. BD*( 1) C 9 - H 11 1.06 1.18 0.032 8. BD ( 1) C 5 - N 17 /151. BD*( 1) C 9 - N 17 0.59 0.96 0.021 8. BD ( 1) C 5 - N 17 /153. BD*( 1) C 13 - H 15 1.06 1.18 0.032 8. BD ( 1) C 5 - N 17 /155. BD*( 1) C 13 - N 17 0.59 0.96 0.021 9. BD ( 1) C 9 - H 10 /143. BD*( 1) C 1 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /147. BD*( 1) C 5 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /155. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.87 1.65 0.034 12. BD ( 1) C 9 - N 17 / 49. RY*( 2) C 5 0.61 1.65 0.028 12. BD ( 1) C 9 - N 17 /101. RY*( 2) C 13 0.70 1.65 0.030 12. BD ( 1) C 9 - N 17 /140. BD*( 1) C 1 - H 2 1.06 1.18 0.032 12. BD ( 1) C 9 - N 17 /143. BD*( 1) C 1 - N 17 0.59 0.96 0.021 12. BD ( 1) C 9 - N 17 /144. BD*( 1) C 5 - H 6 1.06 1.18 0.032 12. BD ( 1) C 9 - N 17 /147. BD*( 1) C 5 - N 17 0.59 0.96 0.021 12. BD ( 1) C 9 - N 17 /152. BD*( 1) C 13 - H 14 1.06 1.18 0.032 12. BD ( 1) C 9 - N 17 /155. BD*( 1) C 13 - N 17 0.59 0.96 0.021 13. BD ( 1) C 13 - H 14 /151. BD*( 1) C 9 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /147. BD*( 1) C 5 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /143. BD*( 1) C 1 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.55 1.65 0.027 16. BD ( 1) C 13 - N 17 / 49. RY*( 2) C 5 0.83 1.65 0.033 16. BD ( 1) C 13 - N 17 / 75. RY*( 2) C 9 0.86 1.65 0.034 16. BD ( 1) C 13 - N 17 /141. BD*( 1) C 1 - H 3 1.06 1.18 0.032 16. BD ( 1) C 13 - N 17 /143. BD*( 1) C 1 - N 17 0.59 0.96 0.021 16. BD ( 1) C 13 - N 17 /146. BD*( 1) C 5 - H 8 1.06 1.18 0.032 16. BD ( 1) C 13 - N 17 /147. BD*( 1) C 5 - N 17 0.59 0.96 0.021 16. BD ( 1) C 13 - N 17 /150. BD*( 1) C 9 - H 12 1.06 1.18 0.032 16. BD ( 1) C 13 - N 17 /151. BD*( 1) C 9 - N 17 0.59 0.96 0.021 17. CR ( 1) C 1 /137. RY*( 12) N 17 0.61 11.40 0.074 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.68 15.47 0.092 21. CR ( 1) N 17 / 50. RY*( 3) C 5 0.68 15.47 0.092 21. CR ( 1) N 17 / 76. RY*( 3) C 9 0.68 15.47 0.092 21. CR ( 1) N 17 /102. RY*( 3) C 13 0.68 15.47 0.092 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99079 -0.71428 151(v) 2. BD ( 1) C 1 - H 3 1.99079 -0.71428 155(v) 3. BD ( 1) C 1 - H 4 1.99079 -0.71428 147(v) 4. BD ( 1) C 1 - N 17 1.98656 -0.90522 145(v),148(v),154(v),100(v) 48(v),74(v),147(g),151(g) 155(g) 5. BD ( 1) C 5 - H 6 1.99079 -0.71427 151(v) 6. BD ( 1) C 5 - H 7 1.99079 -0.71427 143(v) 7. BD ( 1) C 5 - H 8 1.99079 -0.71428 155(v) 8. BD ( 1) C 5 - N 17 1.98656 -0.90522 149(v),142(v),153(v),23(v) 101(v),143(g),151(g),155(g) 75(v) 9. BD ( 1) C 9 - H 10 1.99079 -0.71427 143(v) 10. BD ( 1) C 9 - H 11 1.99079 -0.71428 147(v) 11. BD ( 1) C 9 - H 12 1.99079 -0.71427 155(v) 12. BD ( 1) C 9 - N 17 1.98656 -0.90522 144(v),140(v),152(v),22(v) 101(v),49(v),147(g),143(g) 155(g) 13. BD ( 1) C 13 - H 14 1.99079 -0.71427 151(v) 14. BD ( 1) C 13 - H 15 1.99079 -0.71427 147(v) 15. BD ( 1) C 13 - H 16 1.99079 -0.71427 143(v) 16. BD ( 1) C 13 - N 17 1.98656 -0.90522 146(v),141(v),150(v),75(v) 49(v),147(g),151(g),143(g) 22(v) 17. CR ( 1) C 1 1.99953 -10.29213 137(v) 18. CR ( 1) C 5 1.99953 -10.29213 19. CR ( 1) C 9 1.99953 -10.29213 20. CR ( 1) C 13 1.99953 -10.29213 21. CR ( 1) N 17 1.99956 -14.47814 24(v),102(v),50(v),76(v) 22. RY*( 1) C 1 0.00228 0.74567 23. RY*( 2) C 1 0.00228 0.74570 24. RY*( 3) C 1 0.00153 0.99549 25. RY*( 4) C 1 0.00046 0.64969 26. RY*( 5) C 1 0.00009 0.48229 27. RY*( 6) C 1 0.00009 0.48225 28. RY*( 7) C 1 0.00005 0.59108 29. RY*( 8) C 1 0.00001 1.93176 30. RY*( 9) C 1 0.00000 0.09764 31. RY*( 10) C 1 0.00001 1.85545 32. RY*( 11) C 1 0.00000 3.96803 33. RY*( 12) C 1 0.00000 2.06103 34. RY*( 13) C 1 0.00001 1.79758 35. RY*( 14) C 1 0.00000 1.76723 36. RY*( 1) H 2 0.00037 0.60842 37. RY*( 2) H 2 0.00006 2.17203 38. RY*( 3) H 2 0.00004 2.18323 39. RY*( 4) H 2 0.00001 2.77511 40. RY*( 1) H 3 0.00037 0.60843 41. RY*( 2) H 3 0.00006 2.17203 42. RY*( 3) H 3 0.00004 2.18319 43. RY*( 4) H 3 0.00001 2.77515 44. RY*( 1) H 4 0.00037 0.60843 45. RY*( 2) H 4 0.00006 2.17203 46. RY*( 3) H 4 0.00004 2.18320 47. RY*( 4) H 4 0.00001 2.77513 48. RY*( 1) C 5 0.00228 0.74577 49. RY*( 2) C 5 0.00228 0.74583 50. RY*( 3) C 5 0.00153 0.99547 51. RY*( 4) C 5 0.00046 0.64972 52. RY*( 5) C 5 0.00009 0.48224 53. RY*( 6) C 5 0.00009 0.48221 54. RY*( 7) C 5 0.00005 0.59104 55. RY*( 8) C 5 0.00001 1.81614 56. RY*( 9) C 5 0.00000 0.07595 57. RY*( 10) C 5 0.00001 1.87448 58. RY*( 11) C 5 0.00001 1.80552 59. RY*( 12) C 5 0.00001 2.07361 60. RY*( 13) C 5 0.00001 1.84582 61. RY*( 14) C 5 0.00000 3.98713 62. RY*( 1) H 6 0.00037 0.60838 63. RY*( 2) H 6 0.00006 2.17203 64. RY*( 3) H 6 0.00004 2.18333 65. RY*( 4) H 6 0.00001 2.77505 66. RY*( 1) H 7 0.00037 0.60839 67. RY*( 2) H 7 0.00006 2.17203 68. RY*( 3) H 7 0.00004 2.18327 69. RY*( 4) H 7 0.00001 2.77510 70. RY*( 1) H 8 0.00037 0.60840 71. RY*( 2) H 8 0.00006 2.17203 72. RY*( 3) H 8 0.00004 2.18327 73. RY*( 4) H 8 0.00001 2.77509 74. RY*( 1) C 9 0.00228 0.74575 75. RY*( 2) C 9 0.00228 0.74576 76. RY*( 3) C 9 0.00153 0.99552 77. RY*( 4) C 9 0.00046 0.64969 78. RY*( 5) C 9 0.00009 0.48225 79. RY*( 6) C 9 0.00009 0.48222 80. RY*( 7) C 9 0.00005 0.59104 81. RY*( 8) C 9 0.00001 1.84022 82. RY*( 9) C 9 0.00000 0.07520 83. RY*( 10) C 9 0.00001 1.86533 84. RY*( 11) C 9 0.00001 1.83618 85. RY*( 12) C 9 0.00001 2.07375 86. RY*( 13) C 9 0.00000 4.00326 87. RY*( 14) C 9 0.00001 1.78475 88. RY*( 1) H 10 0.00037 0.60842 89. RY*( 2) H 10 0.00006 2.17203 90. RY*( 3) H 10 0.00004 2.18327 91. RY*( 4) H 10 0.00001 2.77509 92. RY*( 1) H 11 0.00037 0.60839 93. RY*( 2) H 11 0.00006 2.17203 94. RY*( 3) H 11 0.00004 2.18327 95. RY*( 4) H 11 0.00001 2.77511 96. RY*( 1) H 12 0.00037 0.60843 97. RY*( 2) H 12 0.00006 2.17203 98. RY*( 3) H 12 0.00004 2.18320 99. RY*( 4) H 12 0.00001 2.77513 100. RY*( 1) C 13 0.00228 0.74567 101. RY*( 2) C 13 0.00228 0.74567 102. RY*( 3) C 13 0.00153 0.99549 103. RY*( 4) C 13 0.00046 0.64969 104. RY*( 5) C 13 0.00009 0.48228 105. RY*( 6) C 13 0.00009 0.48226 106. RY*( 7) C 13 0.00005 0.59109 107. RY*( 8) C 13 0.00001 1.75719 108. RY*( 9) C 13 0.00000 0.07638 109. RY*( 10) C 13 0.00001 1.90090 110. RY*( 11) C 13 0.00001 1.87960 111. RY*( 12) C 13 0.00001 2.06717 112. RY*( 13) C 13 0.00000 1.80161 113. RY*( 14) C 13 0.00000 3.99596 114. RY*( 1) H 14 0.00037 0.60845 115. RY*( 2) H 14 0.00006 2.17203 116. RY*( 3) H 14 0.00004 2.18317 117. RY*( 4) H 14 0.00001 2.77516 118. RY*( 1) H 15 0.00037 0.60842 119. RY*( 2) H 15 0.00006 2.17203 120. RY*( 3) H 15 0.00004 2.18321 121. RY*( 4) H 15 0.00001 2.77513 122. RY*( 1) H 16 0.00037 0.60844 123. RY*( 2) H 16 0.00006 2.17203 124. RY*( 3) H 16 0.00004 2.18317 125. RY*( 4) H 16 0.00001 2.77517 126. RY*( 1) N 17 0.00231 1.46736 127. RY*( 2) N 17 0.00198 0.64072 128. RY*( 3) N 17 0.00198 0.64072 129. RY*( 4) N 17 0.00198 0.64076 130. RY*( 5) N 17 0.00067 1.71293 131. RY*( 6) N 17 0.00066 1.71293 132. RY*( 7) N 17 0.00029 1.37341 133. RY*( 8) N 17 0.00029 1.37288 134. RY*( 9) N 17 0.00029 1.37299 135. RY*( 10) N 17 0.00016 1.11206 136. RY*( 11) N 17 0.00016 1.11188 137. RY*( 12) N 17 0.00016 1.11206 138. RY*( 13) N 17 0.00000 2.34088 139. RY*( 14) N 17 0.00001 1.98320 140. BD*( 1) C 1 - H 2 0.00438 0.27053 141. BD*( 1) C 1 - H 3 0.00438 0.27053 142. BD*( 1) C 1 - H 4 0.00438 0.27053 143. BD*( 1) C 1 - N 17 0.01754 0.05611 144. BD*( 1) C 5 - H 6 0.00438 0.27053 145. BD*( 1) C 5 - H 7 0.00438 0.27053 146. BD*( 1) C 5 - H 8 0.00438 0.27053 147. BD*( 1) C 5 - N 17 0.01754 0.05611 148. BD*( 1) C 9 - H 10 0.00438 0.27053 149. BD*( 1) C 9 - H 11 0.00438 0.27053 150. BD*( 1) C 9 - H 12 0.00438 0.27053 151. BD*( 1) C 9 - N 17 0.01754 0.05611 152. BD*( 1) C 13 - H 14 0.00438 0.27053 153. BD*( 1) C 13 - H 15 0.00438 0.27053 154. BD*( 1) C 13 - H 16 0.00438 0.27053 155. BD*( 1) C 13 - N 17 0.01754 0.05611 ------------------------------- Total Lewis 41.83341 ( 99.6034%) Valence non-Lewis 0.12273 ( 0.2922%) Rydberg non-Lewis 0.04386 ( 0.1044%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-15-36-2\SP\RB3LYP\6-31+G(d,p)\C4H12N1(1+)\SCAN-USER-1\20- Nov-2012\0\\# rb3lyp/6-31+g(d,p) pop=(nbo,full) geom=connectivity\\[N( CH3)4]+ FREQ\\1,1\C,0,-1.37041861,0.48987719,0.40242478\H,0,-1.933609, -0.3431453,0.82411076\H,0,-1.25900742,1.27975745,1.14579723\H,0,-1.880 50432,0.87685928,-0.48017598\C,0,0.71820341,-0.53933528,1.21377818\H,0 ,0.13915973,-1.36461123,1.62918108\H,0,1.70580159,-0.89019359,0.912977 3\H,0,0.81375669,0.25824966,1.95110915\C,0,0.7916214,1.14451957,-0.585 97913\H,0,1.77865103,0.78087059,-0.87313553\H,0,0.2652109,1.52666636,- 1.46107122\H,0,0.88664264,1.92935005,0.16498286\C,0,-0.13940841,-1.095 06221,-1.03022718\H,0,-0.71209437,-1.91603976,-0.59784457\H,0,-0.65865 798,-0.69592251,-1.90200447\H,0,0.85467297,-1.44183649,-1.31391264\N,0 ,-0.00000131,-0.00000002,0.00000088\\Version=EM64L-G09RevC.01\State=1- A\HF=-214.1830228\RMSD=5.521e-09\Dipole=-0.0000328,0.0000288,-0.000015 3\Quadrupole=0.0000009,-0.0000482,0.0000473,-0.0000303,-0.0000266,-0.0 000814\PG=C01 [X(C4H12N1)]\\@ WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Job cpu time: 0 days 0 hours 1 minutes 46.3 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 13:55:54 2012.