Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4764. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\sc4011\Desktop\aIonic liquids\N(CH3)4\tight convergence\n_ ch3_4_pop2_631g_d_p_tight.chk %nprocshared=4 Will use up to 4 processors via shared memory. %mem=5GB Default route: MaxDisk=10GB ---------------------------------------------------------- # 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -3.00633 1.26644 -0.00021 H -2.6377 1.77144 0.89288 H -2.63772 1.77117 -0.89345 H -4.09643 1.2552 -0.00019 C -3.00607 -0.86818 1.23256 H -2.63747 -1.89414 1.22259 H -2.63697 -0.34704 2.1161 H -4.09619 -0.86271 1.22361 C -3.00607 -0.86854 -1.23236 H -2.63699 -0.34766 -2.11604 H -2.63747 -1.8945 -1.22208 H -4.09619 -0.86307 -1.22339 C -0.9938 -0.15698 0. H -0.64103 0.35861 -0.8934 H -0.64102 0.35889 0.89324 H -0.64165 -1.1887 0.00016 N -2.50324 -0.15669 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.006333 1.266443 -0.000205 2 1 0 -2.637697 1.771439 0.892880 3 1 0 -2.637721 1.771172 -0.893451 4 1 0 -4.096429 1.255204 -0.000190 5 6 0 -3.006066 -0.868182 1.232563 6 1 0 -2.637468 -1.894142 1.222587 7 1 0 -2.636971 -0.347039 2.116097 8 1 0 -4.096189 -0.862706 1.223605 9 6 0 -3.006071 -0.868542 -1.232355 10 1 0 -2.636985 -0.347655 -2.116042 11 1 0 -2.637467 -1.894497 -1.222083 12 1 0 -4.096194 -0.863071 -1.223391 13 6 0 -0.993800 -0.156984 -0.000004 14 1 0 -0.641026 0.358611 -0.893403 15 1 0 -0.641022 0.358888 0.893235 16 1 0 -0.641648 -1.188698 0.000157 17 7 0 -2.503235 -0.156692 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090190 0.000000 3 H 1.090190 1.786331 0.000000 4 H 1.090154 1.786609 1.786608 0.000000 5 C 2.465024 2.686760 3.409077 2.686511 0.000000 6 H 3.408897 3.680379 4.232274 3.679963 1.090210 7 H 2.686724 2.446264 3.680244 3.029170 1.090162 8 H 2.686777 3.029075 3.680539 2.446062 1.090174 9 C 2.465026 3.409079 2.686750 2.686523 2.464918 10 H 2.686726 3.680241 2.446254 3.029185 3.408860 11 H 3.408899 4.232275 3.680371 3.679974 2.685977 12 H 2.686784 3.680552 3.029066 2.446080 2.687027 13 C 2.465042 2.686718 2.686728 3.408897 2.464597 14 H 2.686380 3.028793 2.445837 3.679880 3.408543 15 H 2.686371 2.445815 3.028795 3.679868 2.685941 16 H 3.408732 3.680160 3.680173 4.231804 2.685522 17 N 1.509444 2.129085 2.129084 2.128783 1.509393 6 7 8 9 10 6 H 0.000000 7 H 1.786586 0.000000 8 H 1.786541 1.786553 0.000000 9 C 2.685975 3.408861 2.687030 0.000000 10 H 3.679411 4.232139 3.680733 1.090161 0.000000 11 H 2.444670 3.679412 3.028837 1.090210 1.786584 12 H 3.028828 3.680734 2.446996 1.090174 1.786553 13 C 2.685906 2.685892 3.408824 2.464597 2.685894 14 H 3.679414 3.679515 4.232197 2.685932 2.444895 15 H 3.028269 2.444900 3.679622 3.408544 3.679513 16 H 2.444439 3.027690 3.679259 2.685532 3.027709 17 N 2.128725 2.128846 2.129124 1.509395 2.128847 11 12 13 14 15 11 H 0.000000 12 H 1.786540 0.000000 13 C 2.685902 3.408824 0.000000 14 H 3.028251 3.679617 1.090160 0.000000 15 H 3.679417 4.232198 1.090162 1.786638 0.000000 16 H 2.444446 3.679265 1.090158 1.786789 1.786788 17 N 2.128725 2.129125 1.509435 2.128739 2.128739 16 17 16 H 0.000000 17 N 2.128507 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): 4.6181888 4.6176736 4.6168496 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 213.0923722672 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) = -214.181272676 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64878 -10.41435 -10.41435 -10.41434 -10.41433 Alpha occ. eigenvalues -- -1.19646 -0.92558 -0.92557 -0.92554 -0.80745 Alpha occ. eigenvalues -- -0.69900 -0.69896 -0.69892 -0.62249 -0.62247 Alpha occ. eigenvalues -- -0.58037 -0.58035 -0.58034 -0.57938 -0.57934 Alpha occ. eigenvalues -- -0.57931 Alpha virt. eigenvalues -- -0.13303 -0.06862 -0.06667 -0.06663 -0.06660 Alpha virt. eigenvalues -- -0.02632 -0.02630 -0.02628 -0.01164 -0.01159 Alpha virt. eigenvalues -- -0.00428 -0.00427 -0.00426 0.03884 0.03888 Alpha virt. eigenvalues -- 0.03889 0.29163 0.29166 0.29169 0.29677 Alpha virt. eigenvalues -- 0.29680 0.37132 0.44836 0.44840 0.44844 Alpha virt. eigenvalues -- 0.54823 0.54827 0.54832 0.62472 0.62474 Alpha virt. eigenvalues -- 0.62486 0.67847 0.67854 0.67857 0.67966 Alpha virt. eigenvalues -- 0.73000 0.73115 0.73117 0.73117 0.73824 Alpha virt. eigenvalues -- 0.73827 0.77912 0.77914 0.77920 1.03587 Alpha virt. eigenvalues -- 1.03589 1.27478 1.27496 1.27523 1.30287 Alpha virt. eigenvalues -- 1.30288 1.30289 1.58825 1.61880 1.61883 Alpha virt. eigenvalues -- 1.61885 1.63903 1.63913 1.69269 1.69284 Alpha virt. eigenvalues -- 1.69297 1.82213 1.82224 1.82228 1.83657 Alpha virt. eigenvalues -- 1.86843 1.86854 1.86864 1.90601 1.91308 Alpha virt. eigenvalues -- 1.91310 1.91323 1.92352 1.92363 2.10489 Alpha virt. eigenvalues -- 2.10499 2.10503 2.21814 2.21831 2.21832 Alpha virt. eigenvalues -- 2.40726 2.40728 2.44135 2.44139 2.44145 Alpha virt. eigenvalues -- 2.47226 2.47812 2.47841 2.47845 2.66398 Alpha virt. eigenvalues -- 2.66404 2.66411 2.71261 2.71272 2.75267 Alpha virt. eigenvalues -- 2.75267 2.75286 2.95983 3.03755 3.03756 Alpha virt. eigenvalues -- 3.03772 3.20518 3.20518 3.20523 3.23319 Alpha virt. eigenvalues -- 3.23329 3.23331 3.32441 3.32449 3.96327 Alpha virt. eigenvalues -- 4.31131 4.33167 4.33175 4.33179 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64878 -10.41435 -10.41435 -10.41434 -10.41433 1 1 C 1S 0.00000 0.88574 0.25068 -0.00154 0.37236 2 2S -0.00003 0.04476 0.01258 -0.00008 0.01807 3 2PX 0.00009 0.00030 -0.00007 0.00000 0.00010 4 2PY -0.00025 -0.00075 -0.00026 0.00000 -0.00024 5 2PZ 0.00000 0.00000 0.00000 -0.00015 0.00000 6 3S -0.00017 -0.01511 -0.00393 0.00002 -0.00341 7 3PX -0.00002 -0.00085 0.00134 0.00000 0.00001 8 3PY 0.00006 0.00134 0.00079 0.00000 -0.00056 9 3PZ 0.00000 0.00000 0.00000 0.00157 0.00000 10 4XX 0.00004 -0.00783 -0.00213 0.00001 -0.00349 11 4YY 0.00024 -0.00794 -0.00233 0.00001 -0.00344 12 4ZZ 0.00001 -0.00778 -0.00227 0.00001 -0.00348 13 4XY -0.00009 0.00009 -0.00007 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00014 0.00000 16 2 H 1S -0.00002 0.00002 -0.00010 -0.00014 -0.00014 17 2S -0.00004 0.00238 0.00022 -0.00071 0.00080 18 3PX -0.00001 0.00011 -0.00005 0.00003 0.00001 19 3PY 0.00005 0.00001 -0.00001 0.00004 0.00004 20 3PZ 0.00001 0.00014 0.00008 -0.00003 0.00002 21 3 H 1S -0.00002 0.00002 -0.00010 0.00014 -0.00014 22 2S -0.00004 0.00238 0.00023 0.00071 0.00080 23 3PX -0.00001 0.00011 -0.00005 -0.00003 0.00001 24 3PY 0.00005 0.00001 -0.00001 -0.00004 0.00004 25 3PZ -0.00001 -0.00014 -0.00008 -0.00003 -0.00002 26 4 H 1S -0.00002 -0.00003 0.00014 0.00000 -0.00017 27 2S -0.00004 0.00210 0.00142 -0.00001 0.00066 28 3PX -0.00003 -0.00016 -0.00003 0.00000 -0.00005 29 3PY 0.00004 -0.00008 -0.00004 0.00000 0.00003 30 3PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 31 5 C 1S 0.00000 -0.13243 -0.38089 0.70287 0.57391 32 2S -0.00003 -0.00679 -0.01940 0.03559 0.02828 33 2PX 0.00009 0.00005 -0.00022 0.00017 0.00015 34 2PY 0.00013 -0.00018 -0.00021 0.00025 0.00023 35 2PZ -0.00022 0.00008 0.00023 -0.00058 -0.00035 36 3S -0.00017 0.00264 0.00708 -0.01226 -0.00692 37 3PX -0.00002 -0.00083 0.00135 -0.00002 0.00000 38 3PY -0.00003 0.00134 0.00086 -0.00003 -0.00012 39 3PZ 0.00005 -0.00004 -0.00006 0.00162 -0.00024 40 4XX 0.00004 0.00107 0.00339 -0.00615 -0.00525 41 4YY 0.00007 0.00125 0.00334 -0.00616 -0.00526 42 4ZZ 0.00018 0.00113 0.00329 -0.00633 -0.00524 43 4XY 0.00005 -0.00002 0.00005 -0.00002 0.00000 44 4XZ -0.00008 0.00003 -0.00008 0.00003 0.00000 45 4YZ -0.00011 -0.00008 -0.00007 0.00004 0.00001 46 6 H 1S -0.00002 0.00013 -0.00002 0.00006 -0.00016 47 2S -0.00004 0.00041 -0.00099 0.00207 0.00119 48 3PX -0.00001 0.00001 -0.00012 0.00004 0.00003 49 3PY -0.00004 0.00004 0.00003 -0.00012 -0.00007 50 3PZ 0.00004 0.00001 0.00000 -0.00009 0.00001 51 7 H 1S -0.00002 -0.00007 -0.00015 -0.00008 -0.00012 52 2S -0.00004 -0.00062 -0.00164 0.00136 0.00139 53 3PX -0.00001 0.00006 -0.00009 0.00007 0.00002 54 3PY -0.00001 -0.00009 -0.00005 0.00010 0.00004 55 3PZ 0.00005 0.00000 -0.00001 0.00007 0.00006 56 8 H 1S -0.00002 -0.00012 0.00008 0.00006 -0.00015 57 2S -0.00004 -0.00090 -0.00044 0.00207 0.00126 58 3PX -0.00003 0.00002 0.00008 -0.00012 -0.00008 59 3PY -0.00002 -0.00008 -0.00005 -0.00001 0.00001 60 3PZ 0.00004 -0.00001 0.00000 -0.00009 0.00001 61 9 C 1S 0.00000 -0.13310 -0.38515 -0.70153 0.57256 62 2S -0.00003 -0.00682 -0.01961 -0.03552 0.02821 63 2PX 0.00009 0.00005 -0.00022 -0.00017 0.00015 64 2PY 0.00013 -0.00018 -0.00021 -0.00024 0.00023 65 2PZ 0.00022 -0.00008 -0.00023 -0.00058 0.00035 66 3S -0.00017 0.00266 0.00716 0.01223 -0.00690 67 3PX -0.00002 -0.00083 0.00135 0.00001 0.00000 68 3PY -0.00003 0.00134 0.00086 0.00002 -0.00012 69 3PZ -0.00005 0.00004 0.00007 0.00162 0.00025 70 4XX 0.00004 0.00108 0.00343 0.00614 -0.00524 71 4YY 0.00007 0.00126 0.00338 0.00615 -0.00525 72 4ZZ 0.00018 0.00114 0.00333 0.00632 -0.00523 73 4XY 0.00005 -0.00002 0.00005 0.00002 0.00000 74 4XZ 0.00008 -0.00003 0.00008 0.00003 0.00000 75 4YZ 0.00012 0.00008 0.00007 0.00004 -0.00001 76 10 H 1S -0.00002 -0.00007 -0.00015 0.00008 -0.00012 77 2S -0.00004 -0.00062 -0.00164 -0.00135 0.00139 78 3PX -0.00001 0.00006 -0.00009 -0.00007 0.00002 79 3PY -0.00001 -0.00009 -0.00005 -0.00010 0.00004 80 3PZ -0.00005 0.00000 0.00001 0.00007 -0.00006 81 11 H 1S -0.00002 0.00013 -0.00003 -0.00006 -0.00016 82 2S -0.00004 0.00041 -0.00100 -0.00206 0.00119 83 3PX -0.00001 0.00001 -0.00012 -0.00003 0.00003 84 3PY -0.00004 0.00004 0.00003 0.00012 -0.00007 85 3PZ -0.00004 -0.00001 0.00000 -0.00009 -0.00001 86 12 H 1S -0.00002 -0.00012 0.00008 -0.00006 -0.00015 87 2S -0.00004 -0.00090 -0.00045 -0.00206 0.00125 88 3PX -0.00003 0.00002 0.00008 0.00012 -0.00008 89 3PY -0.00002 -0.00008 -0.00005 0.00001 0.00001 90 3PZ -0.00004 0.00001 0.00000 -0.00009 -0.00001 91 13 C 1S 0.00000 -0.40791 0.79367 -0.00263 0.43556 92 2S -0.00003 -0.02074 0.04007 -0.00013 0.02127 93 2PX -0.00027 0.00038 -0.00072 0.00000 -0.00032 94 2PY 0.00000 -0.00013 -0.00008 0.00000 0.00003 95 2PZ 0.00000 0.00000 0.00000 -0.00015 0.00000 96 3S -0.00017 0.00745 -0.01341 0.00004 -0.00451 97 3PX 0.00007 -0.00091 0.00134 0.00000 -0.00041 98 3PY 0.00000 0.00132 0.00082 0.00000 -0.00026 99 3PZ 0.00000 0.00000 0.00000 0.00158 0.00000 100 4XX 0.00027 0.00366 -0.00715 0.00002 -0.00401 101 4YY 0.00001 0.00359 -0.00697 0.00002 -0.00404 102 4ZZ 0.00001 0.00352 -0.00701 0.00002 -0.00403 103 4XY 0.00000 -0.00011 -0.00007 0.00000 0.00002 104 4XZ 0.00000 0.00000 0.00000 -0.00013 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 106 14 H 1S -0.00002 -0.00009 -0.00005 0.00014 -0.00014 107 2S -0.00004 -0.00143 0.00182 0.00071 0.00099 108 3PX 0.00005 0.00003 -0.00001 -0.00002 0.00003 109 3PY 0.00001 -0.00011 0.00004 -0.00004 0.00004 110 3PZ -0.00001 0.00004 -0.00016 -0.00003 -0.00003 111 15 H 1S -0.00002 -0.00009 -0.00005 -0.00014 -0.00014 112 2S -0.00004 -0.00143 0.00182 -0.00072 0.00099 113 3PX 0.00005 0.00003 -0.00001 0.00002 0.00003 114 3PY 0.00001 -0.00011 0.00004 0.00004 0.00004 115 3PZ 0.00001 -0.00004 0.00016 -0.00003 0.00003 116 16 H 1S -0.00002 0.00011 0.00008 0.00000 -0.00018 117 2S -0.00004 -0.00040 0.00247 -0.00001 0.00078 118 3PX 0.00005 0.00000 -0.00004 0.00000 0.00004 119 3PY -0.00002 0.00009 -0.00015 0.00000 -0.00005 120 3PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 121 17 N 1S 0.99272 -0.00001 -0.00001 0.00000 -0.00006 122 2S 0.03465 0.00005 0.00007 0.00000 0.00049 123 2PX 0.00000 -0.00001 0.00002 0.00000 0.00000 124 2PY 0.00000 0.00002 0.00001 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 126 3S 0.00362 0.00012 0.00015 0.00000 0.00108 127 3PX 0.00000 -0.00037 0.00058 0.00000 -0.00004 128 3PY 0.00000 0.00057 0.00036 0.00000 -0.00011 129 3PZ 0.00000 0.00000 0.00000 0.00068 0.00000 130 4XX -0.00835 0.00016 -0.00032 0.00000 -0.00022 131 4YY -0.00835 -0.00032 -0.00002 0.00000 -0.00021 132 4ZZ -0.00835 0.00009 0.00024 0.00000 -0.00029 133 4XY 0.00000 0.00017 0.00010 0.00000 -0.00003 134 4XZ 0.00000 0.00000 0.00000 0.00020 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00028 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.19646 -0.92558 -0.92557 -0.92554 -0.80745 1 1 C 1S -0.05891 -0.16645 0.00095 -0.02539 0.07374 2 2S 0.11085 0.32663 -0.00186 0.04982 -0.14718 3 2PX 0.02462 0.00367 -0.00010 0.04256 0.04142 4 2PY -0.06964 -0.03029 0.00015 0.01025 -0.11728 5 2PZ 0.00001 0.00024 0.04404 0.00008 0.00002 6 3S 0.03496 0.27978 -0.00159 0.04270 -0.17546 7 3PX -0.00140 0.00082 -0.00002 0.00637 0.00558 8 3PY 0.00399 -0.00521 0.00003 0.00141 -0.01582 9 3PZ 0.00000 0.00004 0.00653 0.00001 0.00000 10 4XX -0.00475 -0.00920 0.00005 0.00091 -0.00011 11 4YY 0.01033 -0.00363 0.00002 -0.00322 0.01590 12 4ZZ -0.00690 -0.00959 0.00005 -0.00112 -0.00240 13 4XY -0.00704 -0.00167 0.00002 -0.00413 -0.00747 14 4XZ 0.00000 0.00001 0.00196 0.00000 0.00000 15 4YZ 0.00000 -0.00002 -0.00436 -0.00001 0.00000 16 2 H 1S 0.02341 0.10561 0.01423 0.02481 -0.07942 17 2S 0.00346 0.02383 0.00712 0.00788 -0.03233 18 3PX -0.00080 -0.00367 -0.00040 0.00018 0.00240 19 3PY -0.00228 -0.00502 -0.00068 -0.00083 0.00163 20 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128 129 130 126 3S 0.64200 127 3PX 0.00000 0.18057 128 3PY 0.00000 0.00000 0.18058 129 3PZ 0.00000 0.00000 0.00000 0.18051 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00163 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00014 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00014 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00151 132 4ZZ -0.00010 0.00151 133 4XY 0.00000 0.00000 0.00106 134 4XZ 0.00000 0.00000 0.00000 0.00106 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00121 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69480 3 2PX 0.74300 4 2PY 0.58183 5 2PZ 0.76603 6 3S 0.60786 7 3PX 0.32398 8 3PY 0.13575 9 3PZ 0.35090 10 4XX -0.00681 11 4YY -0.00353 12 4ZZ -0.00849 13 4XY 0.00651 14 4XZ 0.00365 15 4YZ 0.00825 16 2 H 1S 0.52575 17 2S 0.28072 18 3PX 0.00268 19 3PY 0.00319 20 3PZ 0.00600 21 3 H 1S 0.52575 22 2S 0.28072 23 3PX 0.00268 24 3PY 0.00319 25 3PZ 0.00600 26 4 H 1S 0.52578 27 2S 0.28072 28 3PX 0.00813 29 3PY 0.00145 30 3PZ 0.00229 31 5 C 1S 1.99207 32 2S 0.69481 33 2PX 0.74309 34 2PY 0.71995 35 2PZ 0.62784 36 3S 0.60780 37 3PX 0.32400 38 3PY 0.29703 39 3PZ 0.18945 40 4XX -0.00680 41 4YY -0.00799 42 4ZZ -0.00551 43 4XY 0.00436 44 4XZ 0.00579 45 4YZ 0.00975 46 6 H 1S 0.52577 47 2S 0.28079 48 3PX 0.00268 49 3PY 0.00753 50 3PZ 0.00166 51 7 H 1S 0.52578 52 2S 0.28074 53 3PX 0.00268 54 3PY 0.00306 55 3PZ 0.00612 56 8 H 1S 0.52576 57 2S 0.28072 58 3PX 0.00813 59 3PY 0.00208 60 3PZ 0.00166 61 9 C 1S 1.99207 62 2S 0.69481 63 2PX 0.74309 64 2PY 0.71990 65 2PZ 0.62789 66 3S 0.60780 67 3PX 0.32400 68 3PY 0.29697 69 3PZ 0.18951 70 4XX -0.00680 71 4YY -0.00799 72 4ZZ -0.00552 73 4XY 0.00436 74 4XZ 0.00579 75 4YZ 0.00975 76 10 H 1S 0.52578 77 2S 0.28074 78 3PX 0.00268 79 3PY 0.00306 80 3PZ 0.00612 81 11 H 1S 0.52577 82 2S 0.28079 83 3PX 0.00268 84 3PY 0.00753 85 3PZ 0.00166 86 12 H 1S 0.52576 87 2S 0.28072 88 3PX 0.00813 89 3PY 0.00208 90 3PZ 0.00166 91 13 C 1S 1.99207 92 2S 0.69484 93 2PX 0.55873 94 2PY 0.76605 95 2PZ 0.76607 96 3S 0.60785 97 3PX 0.10882 98 3PY 0.35074 99 3PZ 0.35078 100 4XX -0.00087 101 4YY -0.00846 102 4ZZ -0.00847 103 4XY 0.00550 104 4XZ 0.00550 105 4YZ 0.00639 106 14 H 1S 0.52579 107 2S 0.28074 108 3PX 0.00234 109 3PY 0.00353 110 3PZ 0.00600 111 15 H 1S 0.52579 112 2S 0.28074 113 3PX 0.00234 114 3PY 0.00353 115 3PZ 0.00600 116 16 H 1S 0.52579 117 2S 0.28077 118 3PX 0.00233 119 3PY 0.00724 120 3PZ 0.00229 121 17 N 1S 1.99176 122 2S 0.77962 123 2PX 0.82476 124 2PY 0.82468 125 2PZ 0.82472 126 3S 0.88663 127 3PX 0.41419 128 3PY 0.41428 129 3PZ 0.41416 130 4XX -0.00210 131 4YY -0.00283 132 4ZZ -0.00284 133 4XY 0.00945 134 4XZ 0.00945 135 4YZ 0.01094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928758 0.390112 0.390112 0.390123 -0.045895 0.003863 2 H 0.390112 0.499867 -0.023054 -0.023025 -0.002989 0.000011 3 H 0.390112 -0.023054 0.499868 -0.023025 0.003860 -0.000192 4 H 0.390123 -0.023025 -0.023025 0.499870 -0.002987 0.000010 5 C -0.045895 -0.002989 0.003860 -0.002987 4.928721 0.390116 6 H 0.003863 0.000011 -0.000192 0.000010 0.390116 0.499962 7 H -0.002986 0.003152 0.000010 -0.000389 0.390124 -0.023035 8 H -0.002987 -0.000389 0.000011 0.003155 0.390117 -0.023036 9 C -0.045895 0.003860 -0.002989 -0.002987 -0.045927 -0.002996 10 H -0.002986 0.000010 0.003152 -0.000389 0.003862 0.000011 11 H 0.003863 -0.000192 0.000011 0.000010 -0.002996 0.003163 12 H -0.002987 0.000011 -0.000389 0.003155 -0.002982 -0.000389 13 C -0.045885 -0.002990 -0.002989 0.003862 -0.045951 -0.002999 14 H -0.002987 -0.000389 0.003155 0.000010 0.003865 0.000011 15 H -0.002987 0.003155 -0.000389 0.000010 -0.002993 -0.000390 16 H 0.003864 0.000011 0.000011 -0.000193 -0.002995 0.003164 17 N 0.240703 -0.028831 -0.028831 -0.028855 0.240703 -0.028854 7 8 9 10 11 12 1 C -0.002986 -0.002987 -0.045895 -0.002986 0.003863 -0.002987 2 H 0.003152 -0.000389 0.003860 0.000010 -0.000192 0.000011 3 H 0.000010 0.000011 -0.002989 0.003152 0.000011 -0.000389 4 H -0.000389 0.003155 -0.002987 -0.000389 0.000010 0.003155 5 C 0.390124 0.390117 -0.045927 0.003862 -0.002996 -0.002982 6 H -0.023035 -0.023036 -0.002996 0.000011 0.003163 -0.000389 7 H 0.499909 -0.023035 0.003862 -0.000192 0.000011 0.000010 8 H -0.023035 0.499856 -0.002982 0.000010 -0.000389 0.003148 9 C 0.003862 -0.002982 4.928721 0.390124 0.390116 0.390117 10 H -0.000192 0.000010 0.390124 0.499909 -0.023035 -0.023035 11 H 0.000011 -0.000389 0.390116 -0.023035 0.499962 -0.023036 12 H 0.000010 0.003148 0.390117 -0.023035 -0.023036 0.499856 13 C -0.002995 0.003863 -0.045951 -0.002995 -0.002999 0.003863 14 H 0.000011 -0.000192 -0.002993 0.003160 -0.000390 0.000010 15 H 0.003160 0.000010 0.003865 0.000011 0.000011 -0.000192 16 H -0.000390 0.000011 -0.002995 -0.000390 0.003164 0.000011 17 N -0.028848 -0.028829 0.240703 -0.028847 -0.028854 -0.028829 13 14 15 16 17 1 C -0.045885 -0.002987 -0.002987 0.003864 0.240703 2 H -0.002990 -0.000389 0.003155 0.000011 -0.028831 3 H -0.002989 0.003155 -0.000389 0.000011 -0.028831 4 H 0.003862 0.000010 0.000010 -0.000193 -0.028855 5 C -0.045951 0.003865 -0.002993 -0.002995 0.240703 6 H -0.002999 0.000011 -0.000390 0.003164 -0.028854 7 H -0.002995 0.000011 0.003160 -0.000390 -0.028848 8 H 0.003863 -0.000192 0.000010 0.000011 -0.028829 9 C -0.045951 -0.002993 0.003865 -0.002995 0.240703 10 H -0.002995 0.003160 0.000011 -0.000390 -0.028847 11 H -0.002999 -0.000390 0.000011 0.003164 -0.028854 12 H 0.003863 0.000010 -0.000192 0.000011 -0.028829 13 C 4.928694 0.390128 0.390128 0.390131 0.240634 14 H 0.390128 0.499898 -0.023033 -0.023021 -0.028861 15 H 0.390128 -0.023033 0.499899 -0.023021 -0.028861 16 H 0.390131 -0.023021 -0.023021 0.499939 -0.028878 17 N 0.240634 -0.028861 -0.028861 -0.028878 6.780301 Mulliken charges: 1 1 C -0.195803 2 H 0.181671 3 H 0.181671 4 H 0.181644 5 C -0.195653 6 H 0.181582 7 H 0.181621 8 H 0.181659 9 C -0.195653 10 H 0.181621 11 H 0.181582 12 H 0.181659 13 C -0.195547 14 H 0.181616 15 H 0.181616 16 H 0.181579 17 N -0.396865 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349183 5 C 0.349208 9 C 0.349208 13 C 0.349265 17 N -0.396865 Electronic spatial extent (au): = 1390.5224 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.0231 Y= -0.7529 Z= 0.0000 Tot= 12.0467 Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2544 YY= -25.7178 ZZ= -25.8386 XY= 1.8849 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.0218 YY= -9.9505 ZZ= -10.0713 XY= 1.8849 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 119.8407 YYY= 12.9473 ZZZ= 0.0003 XYY= 63.8058 XXY= -0.6660 XXZ= 0.0000 XZZ= 64.1084 YZZ= 3.2481 YYZ= -0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -962.4552 YYYY= -175.8527 ZZZZ= -171.5293 XXXY= -18.7772 XXXZ= -0.0001 YYYX= -36.6376 YYYZ= 0.0001 ZZZX= -0.0026 ZZZY= -0.0002 XXYY= -219.2885 XXZZ= -219.3986 YYZZ= -57.5688 XXYZ= 0.0001 YYXZ= 0.0029 ZZXY= -3.5217 N-N= 2.130923722672D+02 E-N=-9.116453274892D+02 KE= 2.120121037802D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648784 21.960529 2 O -10.414352 15.884835 3 O -10.414348 15.884802 4 O -10.414345 15.884878 5 O -10.414329 15.881070 6 O -1.196461 1.779432 7 O -0.925582 1.425051 8 O -0.925566 1.425119 9 O -0.925537 1.425157 10 O -0.807447 1.477508 11 O -0.698995 1.209680 12 O -0.698956 1.209852 13 O -0.698919 1.209846 14 O -0.622486 1.005216 15 O -0.622474 1.005167 16 O -0.580370 1.123537 17 O -0.580348 1.123525 18 O -0.580335 1.123549 19 O -0.579375 1.322437 20 O -0.579344 1.322327 21 O -0.579308 1.322535 22 V -0.133031 1.097646 23 V -0.068617 1.894022 24 V -0.066671 1.236371 25 V -0.066626 1.236709 26 V -0.066599 1.237515 27 V -0.026320 1.423125 28 V -0.026304 1.422779 29 V -0.026281 1.423009 30 V -0.011644 0.925575 31 V -0.011592 0.925573 32 V -0.004278 1.250521 33 V -0.004267 1.250943 34 V -0.004263 1.251179 35 V 0.038845 1.082455 36 V 0.038881 1.082434 37 V 0.038888 1.082414 38 V 0.291630 1.860679 39 V 0.291663 1.860816 40 V 0.291687 1.860969 41 V 0.296771 1.612202 42 V 0.296798 1.612300 43 V 0.371321 2.562084 44 V 0.448359 1.799258 45 V 0.448404 1.799328 46 V 0.448441 1.799499 47 V 0.548234 2.690228 48 V 0.548271 2.690227 49 V 0.548319 2.690284 50 V 0.624718 2.183808 51 V 0.624737 2.183955 52 V 0.624862 2.185520 53 V 0.678468 2.039555 54 V 0.678540 2.039701 55 V 0.678565 2.038151 56 V 0.679663 2.465302 57 V 0.729998 2.009335 58 V 0.731154 2.541999 59 V 0.731172 2.542702 60 V 0.731173 2.542343 61 V 0.738238 2.409618 62 V 0.738265 2.409719 63 V 0.779122 2.515099 64 V 0.779141 2.515020 65 V 0.779205 2.514759 66 V 1.035869 2.366785 67 V 1.035890 2.366872 68 V 1.274785 2.475704 69 V 1.274963 2.475914 70 V 1.275233 2.476197 71 V 1.302866 2.559959 72 V 1.302881 2.559976 73 V 1.302889 2.559962 74 V 1.588250 3.270606 75 V 1.618797 3.118222 76 V 1.618833 3.118344 77 V 1.618852 3.119280 78 V 1.639029 2.948492 79 V 1.639133 2.948605 80 V 1.692687 3.372684 81 V 1.692842 3.372589 82 V 1.692967 3.371738 83 V 1.822131 2.892563 84 V 1.822245 2.892562 85 V 1.822277 2.892425 86 V 1.836569 2.834234 87 V 1.868431 3.234547 88 V 1.868541 3.234805 89 V 1.868635 3.235045 90 V 1.906006 3.698861 91 V 1.913083 3.202360 92 V 1.913099 3.202269 93 V 1.913231 3.202426 94 V 1.923521 3.138713 95 V 1.923630 3.138818 96 V 2.104890 3.465485 97 V 2.104988 3.465585 98 V 2.105033 3.465547 99 V 2.218137 3.347236 100 V 2.218313 3.347515 101 V 2.218316 3.347532 102 V 2.407261 3.679670 103 V 2.407280 3.679710 104 V 2.441354 3.627720 105 V 2.441386 3.627706 106 V 2.441452 3.626852 107 V 2.472262 3.568657 108 V 2.478119 3.770230 109 V 2.478414 3.769338 110 V 2.478449 3.768970 111 V 2.663984 3.788348 112 V 2.664038 3.788391 113 V 2.664110 3.788480 114 V 2.712606 4.020557 115 V 2.712720 4.020712 116 V 2.752666 4.201644 117 V 2.752671 4.201606 118 V 2.752861 4.202047 119 V 2.959832 4.909427 120 V 3.037551 4.951292 121 V 3.037557 4.951353 122 V 3.037722 4.951520 123 V 3.205176 5.056584 124 V 3.205179 5.056634 125 V 3.205229 5.056541 126 V 3.233186 5.099035 127 V 3.233289 5.099052 128 V 3.233308 5.099004 129 V 3.324412 5.147101 130 V 3.324488 5.147047 131 V 3.963266 10.541130 132 V 4.311314 10.095513 133 V 4.331669 10.115322 134 V 4.331753 10.115417 135 V 4.331791 10.115513 Total kinetic energy from orbitals= 2.120121037802D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 55694 in NPA, 73609 in NBO ( 671087025 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29167 2 C 1 S Val( 2S) 1.11518 -0.47639 3 C 1 S Ryd( 3S) 0.00132 1.10826 4 C 1 S Ryd( 4S) 0.00001 4.13162 5 C 1 px Val( 2p) 1.23119 -0.29713 6 C 1 px Ryd( 3p) 0.00309 0.51058 7 C 1 py Val( 2p) 0.83537 -0.26642 8 C 1 py Ryd( 3p) 0.00324 0.41180 9 C 1 pz Val( 2p) 1.28777 -0.30154 10 C 1 pz Ryd( 3p) 0.00307 0.52470 11 C 1 dxy Ryd( 3d) 0.00060 1.94892 12 C 1 dxz Ryd( 3d) 0.00044 2.02727 13 C 1 dyz Ryd( 3d) 0.00067 2.16014 14 C 1 dx2y2 Ryd( 3d) 0.00115 2.19499 15 C 1 dz2 Ryd( 3d) 0.00091 2.17226 16 H 2 S Val( 1S) 0.72992 -0.09193 17 H 2 S Ryd( 2S) 0.00050 0.47454 18 H 2 px Ryd( 2p) 0.00008 2.23130 19 H 2 py Ryd( 2p) 0.00016 2.26076 20 H 2 pz Ryd( 2p) 0.00026 2.61043 21 H 3 S Val( 1S) 0.72992 -0.09193 22 H 3 S Ryd( 2S) 0.00050 0.47454 23 H 3 px Ryd( 2p) 0.00008 2.23129 24 H 3 py Ryd( 2p) 0.00016 2.26060 25 H 3 pz Ryd( 2p) 0.00026 2.61059 26 H 4 S Val( 1S) 0.72993 -0.09191 27 H 4 S Ryd( 2S) 0.00050 0.47455 28 H 4 px Ryd( 2p) 0.00039 2.83258 29 H 4 py Ryd( 2p) 0.00005 2.09971 30 H 4 pz Ryd( 2p) 0.00006 2.17023 31 C 5 S Cor( 1S) 1.99947 -10.29165 32 C 5 S Val( 2S) 1.11517 -0.47638 33 C 5 S Ryd( 3S) 0.00132 1.10847 34 C 5 S Ryd( 4S) 0.00001 4.13161 35 C 5 px Val( 2p) 1.23136 -0.29713 36 C 5 px Ryd( 3p) 0.00309 0.51083 37 C 5 py Val( 2p) 1.17459 -0.29276 38 C 5 py Ryd( 3p) 0.00311 0.49645 39 C 5 pz Val( 2p) 0.94834 -0.27519 40 C 5 pz Ryd( 3p) 0.00319 0.44001 41 C 5 dxy Ryd( 3d) 0.00048 2.00779 42 C 5 dxz Ryd( 3d) 0.00056 1.96870 43 C 5 dyz Ryd( 3d) 0.00095 2.08258 44 C 5 dx2y2 Ryd( 3d) 0.00089 2.29243 45 C 5 dz2 Ryd( 3d) 0.00089 2.15217 46 H 6 S Val( 1S) 0.72996 -0.09199 47 H 6 S Ryd( 2S) 0.00050 0.47468 48 H 6 px Ryd( 2p) 0.00008 2.23135 49 H 6 py Ryd( 2p) 0.00037 2.75381 50 H 6 pz Ryd( 2p) 0.00005 2.11721 51 H 7 S Val( 1S) 0.72994 -0.09192 52 H 7 S Ryd( 2S) 0.00050 0.47457 53 H 7 px Ryd( 2p) 0.00008 2.23160 54 H 7 py Ryd( 2p) 0.00010 2.29225 55 H 7 pz Ryd( 2p) 0.00032 2.57872 56 H 8 S Val( 1S) 0.72991 -0.09189 57 H 8 S Ryd( 2S) 0.00050 0.47448 58 H 8 px Ryd( 2p) 0.00039 2.83257 59 H 8 py Ryd( 2p) 0.00006 2.15262 60 H 8 pz Ryd( 2p) 0.00005 2.11739 61 C 9 S Cor( 1S) 1.99947 -10.29165 62 C 9 S Val( 2S) 1.11517 -0.47638 63 C 9 S Ryd( 3S) 0.00132 1.10847 64 C 9 S Ryd( 4S) 0.00001 4.13161 65 C 9 px Val( 2p) 1.23136 -0.29713 66 C 9 px Ryd( 3p) 0.00309 0.51083 67 C 9 py Val( 2p) 1.17448 -0.29275 68 C 9 py Ryd( 3p) 0.00311 0.49642 69 C 9 pz Val( 2p) 0.94846 -0.27520 70 C 9 pz Ryd( 3p) 0.00319 0.44004 71 C 9 dxy Ryd( 3d) 0.00048 2.00777 72 C 9 dxz Ryd( 3d) 0.00056 1.96872 73 C 9 dyz Ryd( 3d) 0.00095 2.08253 74 C 9 dx2y2 Ryd( 3d) 0.00089 2.29242 75 C 9 dz2 Ryd( 3d) 0.00089 2.15224 76 H 10 S Val( 1S) 0.72994 -0.09192 77 H 10 S Ryd( 2S) 0.00050 0.47457 78 H 10 px Ryd( 2p) 0.00008 2.23159 79 H 10 py Ryd( 2p) 0.00010 2.29208 80 H 10 pz Ryd( 2p) 0.00032 2.57889 81 H 11 S Val( 1S) 0.72996 -0.09199 82 H 11 S Ryd( 2S) 0.00050 0.47468 83 H 11 px Ryd( 2p) 0.00008 2.23135 84 H 11 py Ryd( 2p) 0.00037 2.75379 85 H 11 pz Ryd( 2p) 0.00005 2.11722 86 H 12 S Val( 1S) 0.72991 -0.09189 87 H 12 S Ryd( 2S) 0.00050 0.47448 88 H 12 px Ryd( 2p) 0.00039 2.83257 89 H 12 py Ryd( 2p) 0.00006 2.15260 90 H 12 pz Ryd( 2p) 0.00005 2.11741 91 C 13 S Cor( 1S) 1.99947 -10.29165 92 C 13 S Val( 2S) 1.11522 -0.47640 93 C 13 S Ryd( 3S) 0.00132 1.10869 94 C 13 S Ryd( 4S) 0.00001 4.13151 95 C 13 px Val( 2p) 0.77865 -0.26205 96 C 13 px Ryd( 3p) 0.00326 0.39774 97 C 13 py Val( 2p) 1.28772 -0.30151 98 C 13 py Ryd( 3p) 0.00307 0.52473 99 C 13 pz Val( 2p) 1.28774 -0.30151 100 C 13 pz Ryd( 3p) 0.00307 0.52485 101 C 13 dxy Ryd( 3d) 0.00041 1.99992 102 C 13 dxz Ryd( 3d) 0.00041 2.00020 103 C 13 dyz Ryd( 3d) 0.00070 2.18721 104 C 13 dx2y2 Ryd( 3d) 0.00134 2.14382 105 C 13 dz2 Ryd( 3d) 0.00091 2.17270 106 H 14 S Val( 1S) 0.72995 -0.09193 107 H 14 S Ryd( 2S) 0.00050 0.47458 108 H 14 px Ryd( 2p) 0.00012 2.17472 109 H 14 py Ryd( 2p) 0.00012 2.31698 110 H 14 pz Ryd( 2p) 0.00026 2.61079 111 H 15 S Val( 1S) 0.72995 -0.09193 112 H 15 S Ryd( 2S) 0.00050 0.47458 113 H 15 px Ryd( 2p) 0.00012 2.17472 114 H 15 py Ryd( 2p) 0.00012 2.31714 115 H 15 pz Ryd( 2p) 0.00026 2.61063 116 H 16 S Val( 1S) 0.72998 -0.09197 117 H 16 S Ryd( 2S) 0.00050 0.47467 118 H 16 px Ryd( 2p) 0.00012 2.17444 119 H 16 py Ryd( 2p) 0.00033 2.75771 120 H 16 pz Ryd( 2p) 0.00006 2.17024 121 N 17 S Cor( 1S) 1.99950 -14.47972 122 N 17 S Val( 2S) 1.25378 -0.81909 123 N 17 S Ryd( 3S) 0.00062 1.57286 124 N 17 S Ryd( 4S) 0.00000 3.84424 125 N 17 px Val( 2p) 1.34532 -0.49707 126 N 17 px Ryd( 3p) 0.00024 0.77523 127 N 17 py Val( 2p) 1.34529 -0.49709 128 N 17 py Ryd( 3p) 0.00024 0.77527 129 N 17 pz Val( 2p) 1.34528 -0.49708 130 N 17 pz Ryd( 3p) 0.00024 0.77525 131 N 17 dxy Ryd( 3d) 0.00082 1.85561 132 N 17 dxz Ryd( 3d) 0.00082 1.85550 133 N 17 dyz Ryd( 3d) 0.00094 1.99868 134 N 17 dx2y2 Ryd( 3d) 0.00103 2.10567 135 N 17 dz2 Ryd( 3d) 0.00097 2.03425 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48347 1.99947 4.46951 0.01449 6.48347 H 2 0.26908 0.00000 0.72992 0.00100 0.73092 H 3 0.26908 0.00000 0.72992 0.00100 0.73092 H 4 0.26907 0.00000 0.72993 0.00100 0.73093 C 5 -0.48343 1.99947 4.46947 0.01450 6.48343 H 6 0.26903 0.00000 0.72996 0.00100 0.73097 H 7 0.26906 0.00000 0.72994 0.00100 0.73094 H 8 0.26909 0.00000 0.72991 0.00100 0.73091 C 9 -0.48343 1.99947 4.46947 0.01450 6.48343 H 10 0.26906 0.00000 0.72994 0.00100 0.73094 H 11 0.26903 0.00000 0.72996 0.00100 0.73097 H 12 0.26909 0.00000 0.72991 0.00100 0.73091 C 13 -0.48330 1.99947 4.46934 0.01449 6.48330 H 14 0.26904 0.00000 0.72995 0.00100 0.73096 H 15 0.26904 0.00000 0.72995 0.00100 0.73096 H 16 0.26901 0.00000 0.72998 0.00100 0.73099 N 17 -0.29507 1.99950 5.28966 0.00591 7.29507 ======================================================================= * Total * 1.00000 9.99736 31.92671 0.07593 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92671 ( 99.7710% of 32) Natural Minimal Basis 41.92407 ( 99.8192% of 42) Natural Rydberg Basis 0.07593 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 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)3p( 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)3p( 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)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) 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 41.82960 0.17040 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83226 ( 99.476% of 32) ================== ============================ Total Lewis 41.82960 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12717 ( 0.303% of 42) Rydberg non-Lewis 0.04323 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17040 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2974 -0.0142 0.3830 0.0184 0.7067 -0.0125 0.0059 0.0129 0.0122 0.0007 0.0132 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0059 -0.0138 -0.0175 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2974 -0.0142 0.3828 0.0184 -0.7068 0.0125 0.0059 -0.0129 -0.0122 0.0007 0.0132 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0059 -0.0138 0.0175 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 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 -0.0256 0.0000 0.0000 -0.0051 0.0000 0.0000 -0.0194 0.0110 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0227 0.0037 0.0000 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.78%)p 3.81( 79.06%)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 ( 66.35%) 0.8146* N 17 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 5. (1.99117) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 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 0.0220 -0.0222 0.0141 0.0013 -0.0042 0.0134 0.0112 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0059 -0.0221 0.0032 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2978 -0.0142 0.4205 -0.0200 0.6849 0.0097 0.0082 0.0115 0.0163 -0.0029 0.0070 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0059 -0.0083 -0.0207 7. (1.99119) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 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 0.0214 -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 -0.0018 0.0032 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.2958 0.0125 0.4188 0.0178 -0.7254 -0.0308 0.0110 -0.0191 -0.0271 -0.0039 0.0203 ( 66.35%) 0.8145* N 17 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 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2978 -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 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0059 -0.0083 0.0207 10. (1.99117) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 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 -0.0223 0.0222 0.0141 -0.0014 0.0042 0.0134 0.0112 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0059 -0.0221 -0.0032 11. (1.99119) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 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 -0.0214 0.0222 0.0025 0.0044 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 12. (1.98452) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.2958 -0.0125 -0.4190 -0.0178 -0.7253 -0.0308 -0.0110 -0.0191 -0.0271 0.0039 -0.0203 ( 66.35%) 0.8145* N 17 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 0.4083 -0.0001 0.7069 -0.0001 -0.0048 -0.0084 -0.0119 0.0017 -0.0089 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 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 -0.7068 0.0125 0.0041 -0.0072 -0.0162 -0.0043 0.0133 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0110 -0.0101 0.0175 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 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 0.4081 -0.0072 0.7067 -0.0125 0.0041 0.0072 0.0162 -0.0043 0.0132 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0110 -0.0101 -0.0175 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2615 -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 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0110 -0.0202 0.0000 16. (1.98451) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.8884 -0.0377 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0352 -0.0203 ( 66.35%) 0.8146* N 17 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 17. (1.99946) CR ( 1) C 1 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 18. (1.99946) CR ( 1) C 5 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 19. (1.99946) CR ( 1) C 9 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 13 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 21. (1.99950) 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 22. (0.00304) RY*( 1) C 1 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 -0.2072 0.0000 0.0000 0.2239 -0.0761 23. (0.00304) RY*( 2) C 1 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 0.0001 24. (0.00145) RY*( 3) C 1 s( 61.16%)p 0.61( 37.11%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0070 0.0146 -0.2028 -0.0413 0.5728 0.0000 -0.0001 -0.0715 0.0000 0.0000 -0.0886 -0.0658 25. (0.00027) RY*( 4) C 1 s( 36.91%)p 1.64( 60.44%)d 0.07( 2.65%) 0.0000 0.0160 0.5764 0.1912 -0.0113 0.2590 0.0318 -0.7322 0.0000 0.0001 -0.0887 0.0000 0.0000 -0.1096 -0.0816 26. (0.00002) RY*( 5) C 1 s( 1.69%)p 2.70( 4.56%)d55.57( 93.76%) 27. (0.00001) RY*( 6) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 28. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 9.88%)d 9.12( 90.12%) 29. (0.00001) RY*( 8) C 1 s( 2.60%)p 1.95( 5.07%)d35.49( 92.32%) 30. (0.00001) RY*( 9) C 1 s( 1.35%)p 0.46( 0.62%)d72.58( 98.03%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0119 0.0279 0.0349 33. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0119 0.0279 -0.0349 37. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0457 0.0071 0.0000 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 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 0.5334 -0.0003 -0.0120 -0.0835 0.1617 -0.1103 -0.2313 0.0062 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0099 0.4299 0.0149 0.6450 0.0126 0.5477 0.0632 -0.0785 -0.1185 -0.0282 -0.2717 46. (0.00145) RY*( 3) C 5 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 0.0206 -0.2865 -0.0357 0.4960 0.0358 -0.0620 -0.0877 -0.0127 0.0658 47. (0.00027) RY*( 4) C 5 s( 36.87%)p 1.64( 60.48%)d 0.07( 2.65%) 0.0000 0.0160 0.5761 0.1910 -0.0112 0.2588 -0.0159 0.3663 0.0276 -0.6344 0.0444 -0.0768 -0.1085 -0.0158 0.0815 48. (0.00001) RY*( 5) C 5 s( 0.43%)p 2.78( 1.19%)d99.99( 98.39%) 49. (0.00001) RY*( 6) C 5 s( 1.19%)p 2.91( 3.47%)d79.89( 95.33%) 50. (0.00001) RY*( 7) C 5 s( 2.39%)p 1.29( 3.10%)d39.49( 94.51%) 51. (0.00001) RY*( 8) C 5 s( 0.05%)p99.99( 5.24%)d99.99( 94.72%) 52. (0.00001) RY*( 9) C 5 s( 1.58%)p 4.56( 7.21%)d57.65( 91.21%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0116 -0.0442 0.0063 55. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0117 0.0166 0.0415 59. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0457 -0.0038 0.0065 63. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 -0.0181 -0.7850 0.0123 0.5332 0.0003 0.0120 -0.0836 -0.1617 0.1102 -0.2314 0.0062 67. (0.00304) RY*( 2) C 9 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 0.6450 -0.0126 -0.5478 0.0632 0.0784 0.1184 -0.0283 -0.2717 68. (0.00145) RY*( 3) C 9 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 0.0206 -0.2866 0.0357 -0.4959 0.0358 0.0620 0.0877 -0.0127 0.0658 69. (0.00027) RY*( 4) C 9 s( 36.87%)p 1.64( 60.48%)d 0.07( 2.65%) 0.0000 0.0160 0.5761 0.1910 -0.0112 0.2588 -0.0160 0.3664 -0.0276 0.6343 0.0444 0.0768 0.1086 -0.0158 0.0815 70. (0.00001) RY*( 5) C 9 s( 0.43%)p 2.78( 1.19%)d99.99( 98.39%) 71. (0.00001) RY*( 6) C 9 s( 1.19%)p 2.91( 3.47%)d79.92( 95.34%) 72. (0.00001) RY*( 7) C 9 s( 2.39%)p 1.29( 3.09%)d39.46( 94.51%) 73. (0.00001) RY*( 8) C 9 s( 0.05%)p99.99( 5.24%)d99.99( 94.71%) 74. (0.00001) RY*( 9) C 9 s( 1.58%)p 4.56( 7.21%)d57.72( 91.21%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0117 0.0166 -0.0415 77. (0.00005) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0116 -0.0442 -0.0063 81. (0.00005) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0457 -0.0038 -0.0065 85. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0006 0.0000 0.0000 0.0007 0.0219 0.9490 0.0000 0.0000 -0.3019 0.0000 0.0000 -0.0441 -0.0762 89. (0.00304) RY*( 2) C 13 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 -0.0879 0.0000 0.0000 90. (0.00145) RY*( 3) C 13 s( 61.21%)p 0.61( 37.06%)d 0.03( 1.73%) 0.0000 -0.0061 0.7823 0.0070 -0.0437 0.6072 0.0000 -0.0009 0.0000 0.0000 0.0002 0.0000 0.0000 0.1139 -0.0658 91. (0.00027) RY*( 4) C 13 s( 36.85%)p 1.64( 60.50%)d 0.07( 2.65%) 0.0000 0.0160 0.5760 0.1908 0.0338 -0.7771 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.1410 -0.0815 92. (0.00001) RY*( 5) C 13 s( 0.00%)p 1.00( 9.20%)d 9.87( 90.80%) 93. (0.00001) RY*( 6) C 13 s( 0.00%)p 1.00( 9.20%)d 9.87( 90.80%) 94. (0.00001) RY*( 7) C 13 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 95. (0.00002) RY*( 8) C 13 s( 4.29%)p 0.10( 0.42%)d22.23( 95.30%) 96. (0.00001) RY*( 9) C 13 s( 1.35%)p 0.48( 0.65%)d72.38( 98.00%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0219 0.0205 -0.0352 99. (0.00005) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00006) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0219 0.0205 0.0351 103. (0.00005) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00006) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0218 -0.0408 0.0000 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 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 -0.0001 -0.0002 -0.2892 -0.5001 111. (0.00070) RY*( 2) N 17 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 -0.0001 0.0001 0.8173 -0.5763 0.0001 0.0001 112. (0.00062) RY*( 3) N 17 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 -0.0023 0.0000 0.0000 0.0015 0.0018 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.74%)d16.41( 94.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0200 0.2388 0.0002 0.5595 0.7934 -0.0001 -0.0001 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.74%)d16.42( 94.26%) 0.0000 0.0000 0.0003 0.0001 0.0163 0.1956 -0.0116 -0.1369 0.0000 0.0000 -0.3242 0.0001 -0.0001 -0.9152 0.0001 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.75%)d16.41( 94.25%) 0.0000 0.0000 0.0001 0.0000 -0.0115 -0.1398 -0.0163 -0.1937 0.0000 0.0001 -0.4581 0.0001 -0.0001 0.1612 -0.8407 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9711 0.0000 -0.1375 -0.1952 0.0000 0.0001 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.22%)d 0.06( 5.78%) 0.0000 0.0000 0.0008 0.0000 0.0048 -0.9707 0.0000 -0.0002 0.0000 0.0000 0.0005 0.0000 0.0000 -0.2076 0.1213 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.38%)d 0.06( 5.62%) 0.0000 0.0000 0.0014 0.0000 0.0000 -0.0006 -0.0047 0.9715 0.0000 0.0000 -0.1366 0.0000 -0.0001 -0.0970 -0.1678 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00458) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2974 0.0142 -0.3830 -0.0184 -0.7067 0.0125 -0.0059 -0.0129 -0.0122 -0.0007 -0.0132 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0059 0.0138 0.0175 121. (0.00458) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2974 0.0142 -0.3828 -0.0184 0.7068 -0.0125 -0.0059 0.0129 0.0122 -0.0007 -0.0132 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0059 0.0138 -0.0175 122. (0.00458) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 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 0.0256 0.0000 0.0000 0.0051 0.0000 0.0000 0.0194 -0.0110 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0227 -0.0037 0.0000 123. (0.01805) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.78%)p 3.81( 79.06%)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 ( 33.65%) -0.5801* N 17 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 124. (0.00459) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 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 -0.0220 0.0222 -0.0141 -0.0013 0.0042 -0.0134 -0.0112 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0059 0.0221 -0.0032 125. (0.00459) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2978 0.0142 -0.4205 0.0200 -0.6849 -0.0097 -0.0082 -0.0115 -0.0163 0.0029 -0.0070 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0059 0.0083 0.0207 126. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 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 -0.0214 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 0.0018 -0.0032 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8145* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.2958 0.0125 0.4188 0.0178 -0.7254 -0.0308 0.0110 -0.0191 -0.0271 -0.0039 0.0203 ( 33.65%) -0.5801* N 17 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 128. (0.00459) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2978 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 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0059 0.0083 -0.0207 129. (0.00459) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 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 0.0223 -0.0222 -0.0141 0.0014 -0.0042 -0.0134 -0.0112 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0059 0.0221 0.0032 130. (0.00459) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 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 0.0214 -0.0222 -0.0025 -0.0044 -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 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8145* C 9 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.2958 -0.0125 -0.4190 -0.0178 -0.7253 -0.0308 -0.0110 -0.0191 -0.0271 0.0039 -0.0203 ( 33.65%) -0.5801* N 17 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 0.4083 -0.0001 0.7069 -0.0001 -0.0048 -0.0084 -0.0119 0.0017 -0.0089 132. (0.00459) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 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 0.7068 -0.0125 -0.0041 0.0072 0.0162 0.0043 -0.0133 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0110 0.0101 -0.0175 133. (0.00459) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 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 -0.4081 0.0072 -0.7067 0.0125 -0.0041 -0.0072 -0.0162 0.0043 -0.0132 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0110 0.0101 0.0175 134. (0.00459) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2615 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 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0110 0.0202 0.0000 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.8884 -0.0377 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0352 -0.0203 ( 33.65%) -0.5801* N 17 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 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 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.63 0.77 0.040 4. BD ( 1) C 1 - N 17 / 44. RY*( 1) C 5 0.93 1.60 0.035 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.93 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 1.28 1.60 0.040 4. BD ( 1) C 1 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /123. BD*( 1) C 1 - N 17 2.63 0.77 0.040 6. BD ( 1) C 5 - H 7 /131. BD*( 1) C 9 - N 17 2.63 0.77 0.040 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 0.96 1.60 0.035 8. BD ( 1) C 5 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 89. RY*( 2) C 13 0.96 1.60 0.035 8. BD ( 1) C 5 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 2.63 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 2.63 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 23. RY*( 2) C 1 0.96 1.60 0.035 12. BD ( 1) C 9 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 0.96 1.60 0.035 12. BD ( 1) C 9 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /123. BD*( 1) C 1 - N 17 2.63 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 1.28 1.60 0.041 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.99 1.60 0.036 16. BD ( 1) C 13 - N 17 / 66. RY*( 1) C 9 0.99 1.60 0.036 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 17. CR ( 1) C 1 /118. RY*( 9) N 17 0.79 11.08 0.083 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 18. CR ( 1) C 5 /116. RY*( 7) N 17 0.59 11.08 0.072 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 19. CR ( 1) C 9 /116. RY*( 7) N 17 0.59 11.08 0.072 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 20. CR ( 1) C 13 /117. RY*( 8) N 17 0.89 11.08 0.088 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71140 131(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71140 127(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71141 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90690 88(v),124(v),129(v),134(v) 44(v),66(v),135(g),127(g) 131(g) 5. BD ( 1) C 5 - H 6 1.99117 -0.71139 123(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71141 131(v) 7. BD ( 1) C 5 - H 8 1.99119 -0.71142 135(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90691 67(v),121(v),128(v),132(v) 23(v),89(v),135(g),123(g) 131(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71141 127(v) 10. BD ( 1) C 9 - H 11 1.99117 -0.71139 123(v) 11. BD ( 1) C 9 - H 12 1.99119 -0.71142 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90691 45(v),120(v),125(v),133(v) 23(v),89(v),135(g),123(g) 127(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71144 127(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71144 131(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71144 123(v) 16. BD ( 1) C 13 - N 17 1.98451 -0.90683 22(v),126(v),130(v),122(v) 66(v),44(v),127(g),131(g) 123(g) 17. CR ( 1) C 1 1.99946 -10.29152 118(v),32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29151 116(v),58(v),62(v),54(v) 19. CR ( 1) C 9 1.99946 -10.29151 116(v),76(v),84(v),80(v) 20. CR ( 1) C 13 1.99946 -10.29151 117(v),98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47986 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69106 23. RY*( 2) C 1 0.00304 0.69093 24. RY*( 3) C 1 0.00145 0.91404 25. RY*( 4) C 1 0.00027 0.83272 26. RY*( 5) C 1 0.00002 1.89942 27. RY*( 6) C 1 0.00001 2.02925 28. RY*( 7) C 1 0.00001 1.98725 29. RY*( 8) C 1 0.00001 2.09342 30. RY*( 9) C 1 0.00001 2.13591 31. RY*( 10) C 1 0.00000 3.88459 32. RY*( 1) H 2 0.00050 0.46982 33. RY*( 2) H 2 0.00005 2.16704 34. RY*( 3) H 2 0.00005 2.16305 35. RY*( 4) H 2 0.00000 2.77208 36. RY*( 1) H 3 0.00050 0.46982 37. RY*( 2) H 3 0.00005 2.16704 38. RY*( 3) H 3 0.00005 2.16305 39. RY*( 4) H 3 0.00000 2.77208 40. RY*( 1) H 4 0.00050 0.46982 41. RY*( 2) H 4 0.00006 2.17023 42. RY*( 3) H 4 0.00005 2.15987 43. RY*( 4) H 4 0.00000 2.77211 44. RY*( 1) C 5 0.00304 0.69112 45. RY*( 2) C 5 0.00304 0.69105 46. RY*( 3) C 5 0.00145 0.91458 47. RY*( 4) C 5 0.00027 0.83226 48. RY*( 5) C 5 0.00001 1.99801 49. RY*( 6) C 5 0.00001 1.93105 50. RY*( 7) C 5 0.00001 2.03080 51. RY*( 8) C 5 0.00001 2.16791 52. RY*( 9) C 5 0.00001 2.01758 53. RY*( 10) C 5 0.00000 3.88474 54. RY*( 1) H 6 0.00050 0.46996 55. RY*( 2) H 6 0.00005 2.16760 56. RY*( 3) H 6 0.00005 2.16245 57. RY*( 4) H 6 0.00000 2.77200 58. RY*( 1) H 7 0.00050 0.46985 59. RY*( 2) H 7 0.00005 2.16671 60. RY*( 3) H 7 0.00005 2.16343 61. RY*( 4) H 7 0.00000 2.77210 62. RY*( 1) H 8 0.00050 0.46976 63. RY*( 2) H 8 0.00005 2.16754 64. RY*( 3) H 8 0.00005 2.16263 65. RY*( 4) H 8 0.00000 2.77210 66. RY*( 1) C 9 0.00304 0.69112 67. RY*( 2) C 9 0.00304 0.69105 68. RY*( 3) C 9 0.00145 0.91458 69. RY*( 4) C 9 0.00027 0.83226 70. RY*( 5) C 9 0.00001 1.99798 71. RY*( 6) C 9 0.00001 1.93109 72. RY*( 7) C 9 0.00001 2.03083 73. RY*( 8) C 9 0.00001 2.16788 74. RY*( 9) C 9 0.00001 2.01758 75. RY*( 10) C 9 0.00000 3.88474 76. RY*( 1) H 10 0.00050 0.46985 77. RY*( 2) H 10 0.00005 2.16672 78. RY*( 3) H 10 0.00005 2.16343 79. RY*( 4) H 10 0.00000 2.77211 80. RY*( 1) H 11 0.00050 0.46996 81. RY*( 2) H 11 0.00005 2.16760 82. RY*( 3) H 11 0.00005 2.16245 83. RY*( 4) H 11 0.00000 2.77200 84. RY*( 1) H 12 0.00050 0.46976 85. RY*( 2) H 12 0.00005 2.16754 86. RY*( 3) H 12 0.00005 2.16263 87. RY*( 4) H 12 0.00000 2.77210 88. RY*( 1) C 13 0.00304 0.69109 89. RY*( 2) C 13 0.00304 0.69123 90. RY*( 3) C 13 0.00145 0.91507 91. RY*( 4) C 13 0.00027 0.83175 92. RY*( 5) C 13 0.00001 1.87071 93. RY*( 6) C 13 0.00001 1.87091 94. RY*( 7) C 13 0.00001 2.14542 95. RY*( 8) C 13 0.00002 2.12079 96. RY*( 9) C 13 0.00001 2.13749 97. RY*( 10) C 13 0.00000 3.88496 98. RY*( 1) H 14 0.00050 0.46986 99. RY*( 2) H 14 0.00005 2.16103 100. RY*( 3) H 14 0.00006 2.16915 101. RY*( 4) H 14 0.00000 2.77200 102. RY*( 1) H 15 0.00050 0.46986 103. RY*( 2) H 15 0.00005 2.16103 104. RY*( 3) H 15 0.00006 2.16915 105. RY*( 4) H 15 0.00000 2.77200 106. RY*( 1) H 16 0.00050 0.46995 107. RY*( 2) H 16 0.00006 2.17024 108. RY*( 3) H 16 0.00005 2.15990 109. RY*( 4) H 16 0.00000 2.77194 110. RY*( 1) N 17 0.00070 1.71279 111. RY*( 2) N 17 0.00070 1.71280 112. RY*( 3) N 17 0.00062 1.57256 113. RY*( 4) N 17 0.00058 2.12446 114. RY*( 5) N 17 0.00058 2.12441 115. RY*( 6) N 17 0.00058 2.12448 116. RY*( 7) N 17 0.00022 0.78990 117. RY*( 8) N 17 0.00022 0.79057 118. RY*( 9) N 17 0.00022 0.78924 119. RY*( 10) N 17 0.00000 3.84424 120. BD*( 1) C 1 - H 2 0.00458 0.27778 121. BD*( 1) C 1 - H 3 0.00458 0.27778 122. BD*( 1) C 1 - H 4 0.00458 0.27785 123. BD*( 1) C 1 - N 17 0.01805 0.06155 124. BD*( 1) C 5 - H 6 0.00459 0.27772 125. BD*( 1) C 5 - H 7 0.00459 0.27783 126. BD*( 1) C 5 - H 8 0.00459 0.27784 127. BD*( 1) C 5 - N 17 0.01803 0.06159 128. BD*( 1) C 9 - H 10 0.00459 0.27783 129. BD*( 1) C 9 - H 11 0.00459 0.27772 130. BD*( 1) C 9 - H 12 0.00459 0.27784 131. BD*( 1) C 9 - N 17 0.01803 0.06159 132. BD*( 1) C 13 - H 14 0.00459 0.27783 133. BD*( 1) C 13 - H 15 0.00459 0.27783 134. BD*( 1) C 13 - H 16 0.00459 0.27779 135. BD*( 1) C 13 - N 17 0.01803 0.06154 ------------------------------- Total Lewis 41.82960 ( 99.5943%) Valence non-Lewis 0.12717 ( 0.3028%) Rydberg non-Lewis 0.04323 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-263|SP|RB3LYP|6-31G(d,p)|C4H12N1(1+)|SC4011 |16-Oct-2013|0||# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connecti vity||Title Card Required||1,1|C,0,-3.006333,1.266443,-0.000205|H,0,-2 .637697,1.771439,0.89288|H,0,-2.637721,1.771172,-0.893451|H,0,-4.09642 9,1.255204,-0.00019|C,0,-3.006066,-0.868182,1.232563|H,0,-2.637468,-1. 894142,1.222587|H,0,-2.636971,-0.347039,2.116097|H,0,-4.096189,-0.8627 06,1.223605|C,0,-3.006071,-0.868542,-1.232355|H,0,-2.636985,-0.347655, -2.116042|H,0,-2.637467,-1.894497,-1.222083|H,0,-4.096194,-0.863071,-1 .223391|C,0,-0.9938,-0.156984,-0.000004|H,0,-0.641026,0.358611,-0.8934 03|H,0,-0.641022,0.358888,0.893235|H,0,-0.641648,-1.188698,0.000157|N, 0,-2.503235,-0.156692,0.||Version=EM64W-G09RevD.01|HF=-214.1812727|RMS D=2.401e-009|Dipole=-0.0000958,0.0001349,-0.0000011|Quadrupole=14.8856 886,-7.3979389,-7.4877497,1.4013707,0.0000082,0.000006|PG=C01 [X(C4H12 N1)]||@ BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 16 11:20:13 2013.