Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3588. 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 14-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\sc4011\Desktop\aIonic liquids\[N(CH3)3(CH2OH)]+\extra freq uency\N_CH3_3_CH2OH_POP2_631G_D_P.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 -0.44277 0.4978 0.06164 H -0.02484 -0.50736 0.09178 H -0.07735 1.02447 -0.81999 H -1.53311 0.45943 0.0418 C -0.51304 0.51156 2.56206 H -0.14274 1.10774 3.39981 H -1.60518 0.55881 2.51559 C 1.50858 1.29053 1.33759 H 1.87123 1.75475 0.42043 H 1.81453 1.88133 2.2017 H 1.8839 0.27278 1.43004 C -0.56262 2.63585 1.28486 H -1.65093 2.5835 1.23339 H -0.25482 3.15043 2.19597 H -0.17728 3.16765 0.41468 N 0.00082 1.24148 1.2918 O 0.00339 -0.75958 2.62956 H -0.65578 -1.4224 2.38302 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.442771 0.497803 0.061637 2 1 0 -0.024844 -0.507360 0.091776 3 1 0 -0.077354 1.024465 -0.819991 4 1 0 -1.533112 0.459431 0.041800 5 6 0 -0.513035 0.511557 2.562064 6 1 0 -0.142744 1.107744 3.399805 7 1 0 -1.605180 0.558813 2.515586 8 6 0 1.508575 1.290528 1.337585 9 1 0 1.871234 1.754753 0.420434 10 1 0 1.814525 1.881326 2.201700 11 1 0 1.883899 0.272776 1.430036 12 6 0 -0.562620 2.635853 1.284864 13 1 0 -1.650927 2.583499 1.233390 14 1 0 -0.254817 3.150432 2.195970 15 1 0 -0.177278 3.167650 0.414675 16 7 0 0.000818 1.241475 1.291796 17 8 0 0.003391 -0.759580 2.629560 18 1 0 -0.655782 -1.422398 2.383020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089001 0.000000 3 H 1.090032 1.783414 0.000000 4 H 1.091196 1.792221 1.783586 0.000000 5 C 2.501452 2.716403 3.448360 2.719376 0.000000 6 H 3.406671 3.683140 4.221124 3.691833 1.092870 7 H 2.716023 3.083673 3.698264 2.476830 1.094154 8 C 2.462561 2.671295 2.690928 3.409053 2.488584 9 H 2.657683 2.969896 2.422596 3.662075 3.437565 10 H 3.404319 3.679793 3.666611 4.230086 2.724640 11 H 2.708606 2.458221 3.078014 3.692967 2.661540 12 C 2.466152 3.404769 2.694897 2.687727 2.479180 13 H 2.680070 3.674349 3.020446 2.438326 2.711663 14 H 3.409860 4.226105 3.694218 3.676408 2.676633 15 H 2.706142 3.692316 2.475404 3.051520 3.432032 16 N 1.504364 2.121115 2.124347 2.127680 1.552548 17 O 2.893838 2.550443 3.884423 3.247050 1.373696 18 H 3.020160 2.546601 4.071977 3.129265 1.947464 6 7 8 9 10 6 H 0.000000 7 H 1.794962 0.000000 8 C 2.648210 3.408601 0.000000 9 H 3.653954 4.231476 1.090042 0.000000 10 H 2.421732 3.679938 1.090570 1.786658 0.000000 11 H 2.946938 3.665230 1.088685 1.793241 1.785416 12 C 2.642799 2.629772 2.470329 2.728960 2.657201 13 H 3.024206 2.396972 3.415418 3.708549 3.666064 14 H 2.373679 2.939749 2.702891 3.101700 2.427517 15 H 3.627038 3.641258 2.686531 2.488516 2.969068 16 N 2.117120 2.131412 1.509249 2.126307 2.127644 17 O 2.025224 2.082943 2.852669 3.832877 3.230736 18 H 2.774649 2.200938 3.624547 4.509084 4.129151 11 12 13 14 15 11 H 0.000000 12 C 3.404506 0.000000 13 H 4.227660 1.090781 0.000000 14 H 3.666288 1.090710 1.788043 0.000000 15 H 3.695904 1.090195 1.784143 1.783065 0.000000 16 N 2.122141 1.503928 2.129014 2.127674 2.123961 17 O 2.457830 3.695611 3.982742 3.942444 4.512371 18 H 3.198714 4.205238 4.284761 4.594185 5.017159 16 17 18 16 N 0.000000 17 O 2.407040 0.000000 18 H 2.952645 0.966757 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5526126 2.6806258 2.6737962 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9075206266 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942761. 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) = -289.394713400 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.35125 -14.63752 -10.47073 -10.41274 -10.41094 Alpha occ. eigenvalues -- -10.40419 -1.24402 -1.17540 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80327 -0.73455 -0.70802 -0.69722 Alpha occ. eigenvalues -- -0.66945 -0.63560 -0.60342 -0.59484 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57479 -0.57240 -0.52930 -0.48758 Alpha virt. eigenvalues -- -0.12460 -0.09721 -0.06801 -0.06448 -0.06154 Alpha virt. eigenvalues -- -0.05048 -0.02874 -0.02500 -0.01878 -0.01187 Alpha virt. eigenvalues -- 0.00018 0.00620 0.01051 0.02307 0.03739 Alpha virt. eigenvalues -- 0.04674 0.07490 0.29047 0.29674 0.30071 Alpha virt. eigenvalues -- 0.31336 0.33228 0.37273 0.42192 0.43033 Alpha virt. eigenvalues -- 0.46487 0.53821 0.54818 0.56271 0.58412 Alpha virt. eigenvalues -- 0.59623 0.62399 0.64449 0.66454 0.66781 Alpha virt. eigenvalues -- 0.68391 0.69453 0.70823 0.72212 0.73158 Alpha virt. eigenvalues -- 0.74013 0.74222 0.75664 0.77512 0.78093 Alpha virt. eigenvalues -- 0.83388 0.89906 0.99119 1.03815 1.06067 Alpha virt. eigenvalues -- 1.19217 1.26048 1.26878 1.27821 1.30597 Alpha virt. eigenvalues -- 1.31475 1.42973 1.43170 1.55207 1.60233 Alpha virt. eigenvalues -- 1.60802 1.62959 1.63715 1.64984 1.65640 Alpha virt. eigenvalues -- 1.68966 1.69911 1.72340 1.82397 1.82519 Alpha virt. eigenvalues -- 1.83685 1.85762 1.86327 1.87865 1.89283 Alpha virt. eigenvalues -- 1.90830 1.91277 1.91740 1.93141 1.93499 Alpha virt. eigenvalues -- 2.05317 2.11106 2.11929 2.14364 2.20435 Alpha virt. eigenvalues -- 2.22432 2.23124 2.27112 2.39896 2.40657 Alpha virt. eigenvalues -- 2.41766 2.44846 2.45099 2.46142 2.47684 Alpha virt. eigenvalues -- 2.48932 2.50538 2.53003 2.63717 2.66906 Alpha virt. eigenvalues -- 2.68475 2.70211 2.73466 2.74423 2.74782 Alpha virt. eigenvalues -- 2.76852 2.81827 2.97624 3.03968 3.04957 Alpha virt. eigenvalues -- 3.06835 3.21020 3.22179 3.22357 3.23878 Alpha virt. eigenvalues -- 3.25585 3.28292 3.31122 3.33359 3.79775 Alpha virt. eigenvalues -- 3.98769 4.31198 4.33457 4.34025 4.34744 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.35125 -14.63752 -10.47073 -10.41274 -10.41094 1 1 C 1S 0.00001 0.00000 -0.00018 -0.00273 0.99298 2 2S -0.00002 0.00000 -0.00045 -0.00055 0.04990 3 2PX 0.00002 0.00008 0.00006 0.00005 0.00022 4 2PY 0.00000 0.00014 0.00007 -0.00012 0.00044 5 2PZ 0.00006 0.00022 -0.00015 -0.00001 0.00072 6 3S 0.00021 -0.00024 0.00174 0.00165 -0.01582 7 3PX 0.00004 -0.00002 -0.00041 -0.00050 -0.00039 8 3PY 0.00002 -0.00001 -0.00054 0.00135 -0.00061 9 3PZ 0.00002 -0.00010 0.00143 0.00020 -0.00104 10 4XX 0.00003 0.00004 -0.00017 -0.00013 -0.00882 11 4YY 0.00003 0.00008 -0.00016 0.00001 -0.00886 12 4ZZ 0.00005 0.00017 -0.00002 -0.00010 -0.00892 13 4XY 0.00000 0.00004 0.00001 -0.00001 -0.00003 14 4XZ 0.00000 0.00007 0.00000 -0.00001 -0.00004 15 4YZ -0.00001 0.00012 -0.00001 0.00008 -0.00006 16 2 H 1S 0.00002 -0.00002 -0.00016 0.00004 -0.00006 17 2S -0.00010 -0.00001 -0.00040 0.00060 0.00253 18 3PX 0.00001 -0.00001 0.00004 -0.00001 0.00009 19 3PY -0.00002 -0.00004 0.00002 0.00002 -0.00013 20 3PZ -0.00001 -0.00004 -0.00007 -0.00001 0.00006 21 3 H 1S -0.00003 -0.00002 0.00006 -0.00015 -0.00005 22 2S -0.00003 -0.00005 0.00065 -0.00039 0.00249 23 3PX 0.00001 -0.00001 -0.00001 0.00004 0.00009 24 3PY 0.00001 -0.00001 -0.00002 -0.00008 0.00012 25 3PZ -0.00001 -0.00005 0.00003 -0.00001 -0.00009 26 4 H 1S -0.00003 -0.00001 -0.00017 -0.00015 -0.00006 27 2S 0.00006 -0.00004 -0.00045 -0.00050 0.00247 28 3PX 0.00000 -0.00003 0.00001 0.00001 -0.00018 29 3PY 0.00000 -0.00003 0.00004 -0.00009 0.00003 30 3PZ 0.00001 -0.00004 -0.00009 0.00000 0.00006 31 5 C 1S 0.00000 -0.00002 0.99312 0.00000 0.00000 32 2S 0.00032 -0.00012 0.04924 -0.00033 -0.00045 33 2PX 0.00019 0.00008 0.00054 0.00002 0.00007 34 2PY -0.00031 0.00008 -0.00033 -0.00007 0.00004 35 2PZ 0.00007 -0.00018 -0.00072 0.00001 0.00013 36 3S -0.00186 0.00013 -0.01612 0.00088 0.00204 37 3PX -0.00086 0.00010 -0.00102 -0.00062 -0.00034 38 3PY 0.00092 -0.00011 -0.00083 0.00179 -0.00083 39 3PZ -0.00031 -0.00003 0.00156 -0.00025 -0.00139 40 4XX 0.00007 0.00003 -0.00859 -0.00014 -0.00016 41 4YY 0.00008 0.00008 -0.00846 -0.00007 -0.00013 42 4ZZ 0.00001 0.00020 -0.00882 -0.00010 -0.00002 43 4XY -0.00006 0.00004 -0.00012 0.00002 -0.00004 44 4XZ 0.00001 -0.00010 0.00011 0.00001 -0.00001 45 4YZ -0.00001 -0.00013 0.00009 -0.00007 -0.00001 46 6 H 1S 0.00011 -0.00003 0.00007 -0.00012 0.00007 47 2S 0.00018 -0.00005 0.00267 -0.00037 0.00056 48 3PX 0.00002 -0.00002 0.00009 0.00005 -0.00003 49 3PY 0.00006 -0.00002 0.00009 -0.00009 -0.00001 50 3PZ 0.00002 0.00006 0.00000 0.00002 -0.00002 51 7 H 1S -0.00006 -0.00002 -0.00001 -0.00014 -0.00019 52 2S -0.00008 -0.00003 0.00238 -0.00038 -0.00053 53 3PX -0.00005 -0.00003 -0.00011 0.00002 0.00000 54 3PY 0.00000 -0.00002 0.00004 -0.00010 0.00006 55 3PZ 0.00001 0.00005 -0.00009 0.00000 0.00009 56 8 C 1S -0.00001 0.00000 -0.00017 -0.00064 -0.00075 57 2S -0.00005 -0.00001 -0.00046 -0.00044 -0.00042 58 2PX -0.00001 -0.00027 0.00007 0.00006 0.00004 59 2PY -0.00004 0.00000 0.00006 -0.00012 0.00007 60 2PZ 0.00003 -0.00001 -0.00015 0.00000 0.00011 61 3S 0.00028 -0.00025 0.00172 0.00155 0.00153 62 3PX 0.00023 0.00009 -0.00075 -0.00072 -0.00051 63 3PY -0.00026 0.00004 -0.00061 0.00124 -0.00072 64 3PZ -0.00013 -0.00004 0.00128 0.00000 -0.00112 65 4XX -0.00003 0.00027 -0.00007 -0.00004 -0.00005 66 4YY 0.00004 0.00001 -0.00014 -0.00009 -0.00012 67 4ZZ 0.00003 0.00001 -0.00012 -0.00014 -0.00007 68 4XY 0.00002 0.00000 0.00006 -0.00010 0.00006 69 4XZ -0.00001 0.00001 -0.00007 0.00000 0.00009 70 4YZ -0.00002 0.00000 -0.00005 0.00001 0.00004 71 9 H 1S -0.00004 -0.00002 0.00006 -0.00013 -0.00015 72 2S -0.00007 -0.00005 0.00067 -0.00041 -0.00045 73 3PX 0.00000 0.00005 -0.00001 0.00005 0.00003 74 3PY 0.00002 0.00001 -0.00002 -0.00008 0.00006 75 3PZ -0.00001 -0.00001 0.00003 -0.00001 0.00005 76 10 H 1S -0.00001 -0.00001 -0.00017 -0.00017 0.00006 77 2S 0.00014 -0.00003 -0.00055 -0.00044 0.00057 78 3PX -0.00002 0.00005 0.00006 0.00003 0.00000 79 3PY -0.00001 0.00001 0.00006 -0.00006 -0.00001 80 3PZ 0.00000 0.00002 -0.00007 0.00002 -0.00001 81 11 H 1S 0.00008 -0.00002 -0.00016 0.00004 -0.00013 82 2S -0.00063 0.00000 -0.00036 0.00062 -0.00052 83 3PX 0.00005 0.00005 0.00002 0.00000 0.00004 84 3PY -0.00004 -0.00001 0.00001 0.00003 0.00003 85 3PZ -0.00001 0.00001 -0.00007 -0.00001 0.00008 86 12 C 1S 0.00001 -0.00001 -0.00014 0.99299 0.00256 87 2S 0.00007 -0.00003 -0.00036 0.04990 -0.00028 88 2PX -0.00003 0.00011 0.00004 0.00030 0.00004 89 2PY 0.00001 -0.00026 0.00007 -0.00082 0.00007 90 2PZ 0.00002 0.00000 -0.00010 0.00003 0.00011 91 3S -0.00044 -0.00008 0.00138 -0.01581 0.00158 92 3PX 0.00003 -0.00001 -0.00039 -0.00042 -0.00035 93 3PY 0.00028 0.00002 -0.00061 0.00125 -0.00087 94 3PZ -0.00024 -0.00001 0.00093 -0.00012 -0.00106 95 4XX 0.00001 0.00005 -0.00014 -0.00883 -0.00018 96 4YY -0.00001 0.00023 -0.00005 -0.00894 -0.00005 97 4ZZ 0.00002 0.00001 -0.00007 -0.00881 -0.00013 98 4XY 0.00001 -0.00010 0.00001 0.00006 0.00001 99 4XZ -0.00001 0.00000 -0.00002 0.00000 0.00000 100 4YZ 0.00002 0.00000 -0.00008 0.00001 0.00009 101 13 H 1S 0.00005 -0.00003 -0.00011 -0.00005 -0.00016 102 2S 0.00002 -0.00004 -0.00049 0.00250 -0.00043 103 3PX 0.00000 -0.00004 0.00000 -0.00017 0.00000 104 3PY -0.00001 0.00004 0.00004 -0.00008 0.00004 105 3PZ 0.00001 0.00000 -0.00007 0.00000 0.00007 106 14 H 1S 0.00004 -0.00003 -0.00011 -0.00004 0.00004 107 2S 0.00005 -0.00003 -0.00047 0.00248 0.00056 108 3PX -0.00001 -0.00001 0.00003 0.00008 -0.00001 109 3PY -0.00001 0.00005 0.00005 0.00002 0.00000 110 3PZ 0.00001 0.00001 -0.00004 0.00016 -0.00002 111 15 H 1S -0.00001 -0.00003 0.00004 -0.00006 -0.00014 112 2S -0.00011 -0.00004 0.00049 0.00239 -0.00040 113 3PX 0.00001 -0.00001 0.00000 0.00009 0.00003 114 3PY 0.00000 0.00005 -0.00002 0.00002 0.00006 115 3PZ 0.00000 -0.00001 0.00001 -0.00015 0.00006 116 16 N 1S 0.00000 0.99271 -0.00006 -0.00004 -0.00003 117 2S 0.00002 0.03469 0.00007 0.00023 0.00027 118 2PX -0.00001 0.00001 -0.00001 -0.00001 -0.00001 119 2PY -0.00007 0.00008 -0.00003 0.00001 -0.00001 120 2PZ -0.00002 -0.00009 0.00003 0.00000 -0.00001 121 3S 0.00036 0.00355 0.00141 0.00064 0.00046 122 3PX 0.00012 0.00004 -0.00042 -0.00021 -0.00008 123 3PY 0.00040 -0.00010 -0.00048 0.00050 -0.00022 124 3PZ 0.00026 0.00002 0.00107 0.00006 -0.00057 125 4XX 0.00002 -0.00836 -0.00011 -0.00004 0.00000 126 4YY -0.00005 -0.00837 -0.00010 -0.00036 -0.00008 127 4ZZ -0.00001 -0.00837 -0.00024 0.00002 -0.00028 128 4XY -0.00001 0.00000 -0.00006 0.00018 -0.00008 129 4XZ 0.00001 0.00000 0.00008 0.00000 -0.00012 130 4YZ 0.00003 0.00000 0.00011 0.00000 -0.00020 131 17 O 1S 0.99276 0.00002 -0.00015 -0.00005 0.00001 132 2S 0.02595 0.00010 -0.00033 -0.00025 0.00009 133 2PX -0.00104 0.00000 0.00006 0.00003 -0.00001 134 2PY 0.00017 0.00001 -0.00014 -0.00003 0.00000 135 2PZ -0.00036 0.00000 0.00001 -0.00003 0.00003 136 3S 0.01196 -0.00039 0.00276 0.00146 -0.00079 137 3PX -0.00003 0.00002 0.00022 -0.00022 0.00019 138 3PY 0.00050 -0.00018 0.00044 0.00053 -0.00032 139 3PZ -0.00002 0.00009 -0.00017 0.00011 0.00012 140 4XX -0.00801 0.00006 -0.00030 -0.00015 -0.00003 141 4YY -0.00804 0.00001 -0.00073 -0.00009 0.00002 142 4ZZ -0.00803 0.00004 -0.00010 -0.00016 0.00006 143 4XY 0.00007 0.00000 0.00027 -0.00004 0.00001 144 4XZ 0.00000 0.00000 -0.00003 0.00000 0.00000 145 4YZ 0.00002 0.00004 -0.00001 0.00000 0.00004 146 18 H 1S 0.00033 0.00001 0.00009 -0.00001 0.00002 147 2S -0.00116 -0.00001 0.00033 0.00016 -0.00023 148 3PX -0.00007 -0.00001 -0.00001 0.00002 0.00000 149 3PY -0.00016 0.00001 0.00019 0.00002 -0.00004 150 3PZ -0.00002 -0.00001 0.00001 -0.00001 0.00003 6 7 8 9 10 O O O O O 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2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00001 0.00000 0.00000 0.00000 0.00001 135 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 136 3S 0.00006 -0.00004 0.00000 0.00000 -0.00002 137 3PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 138 3PY 0.00029 -0.00007 0.00000 0.00000 0.00012 139 3PZ 0.00035 0.00004 0.00000 0.00000 0.00006 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00002 0.00002 0.00000 0.00000 -0.00001 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 O 1S 2.07482 132 2S -0.04100 0.49912 133 2PX 0.00000 0.00000 0.69271 134 2PY 0.00000 0.00000 0.00000 0.53052 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.80504 136 3S -0.03922 0.42872 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.21905 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.12799 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.28487 140 4XX -0.00034 -0.00678 0.00000 0.00000 0.00000 141 4YY -0.00059 0.00169 0.00000 0.00000 0.00000 142 4ZZ -0.00039 -0.00539 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00140 0.02282 0.04433 0.04027 0.00624 147 2S 0.00037 -0.00623 0.01207 0.01051 0.00189 148 3PX -0.00030 0.00377 -0.00026 0.00413 0.00076 149 3PY -0.00023 0.00291 0.00476 0.00025 0.00072 150 3PZ -0.00004 0.00056 0.00073 0.00060 0.00251 136 137 138 139 140 136 3S 0.71562 137 3PX 0.00000 0.27828 138 3PY 0.00000 0.00000 0.12608 139 3PZ 0.00000 0.00000 0.00000 0.40335 140 4XX -0.01859 0.00000 0.00000 0.00000 0.00309 141 4YY 0.00137 0.00000 0.00000 0.00000 -0.00004 142 4ZZ -0.00663 0.00000 0.00000 0.00000 -0.00004 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.01751 0.05389 0.03466 0.00745 0.00429 147 2S -0.03456 0.02453 0.01506 0.00386 0.00313 148 3PX 0.00354 0.00025 0.00135 0.00038 -0.00001 149 3PY 0.00135 0.00210 0.00002 0.00033 0.00031 150 3PZ 0.00038 0.00035 0.00026 0.00429 0.00008 141 142 143 144 145 141 4YY 0.00084 142 4ZZ 0.00000 0.00060 143 4XY 0.00000 0.00000 0.00138 144 4XZ 0.00000 0.00000 0.00000 0.00146 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00056 146 18 H 1S -0.00169 -0.00033 0.00210 0.00087 0.00037 147 2S -0.00099 0.00019 0.00022 0.00009 0.00004 148 3PX -0.00011 -0.00002 0.00009 0.00002 0.00002 149 3PY 0.00000 -0.00004 -0.00002 0.00009 0.00000 150 3PZ 0.00000 0.00003 0.00002 0.00018 -0.00011 146 147 148 149 150 146 18 H 1S 0.20485 147 2S 0.05971 0.04940 148 3PX 0.00000 0.00000 0.00120 149 3PY 0.00000 0.00000 0.00000 0.00117 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00093 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69353 3 2PX 0.74382 4 2PY 0.72107 5 2PZ 0.62979 6 3S 0.60589 7 3PX 0.32283 8 3PY 0.30016 9 3PZ 0.19965 10 4XX -0.00681 11 4YY -0.00833 12 4ZZ -0.00542 13 4XY 0.00471 14 4XZ 0.00520 15 4YZ 0.01031 16 2 H 1S 0.52466 17 2S 0.28121 18 3PX 0.00296 19 3PY 0.00725 20 3PZ 0.00183 21 3 H 1S 0.52477 22 2S 0.27899 23 3PX 0.00272 24 3PY 0.00309 25 3PZ 0.00606 26 4 H 1S 0.52686 27 2S 0.29056 28 3PX 0.00800 29 3PY 0.00210 30 3PZ 0.00172 31 5 C 1S 1.99218 32 2S 0.70328 33 2PX 0.74055 34 2PY 0.62690 35 2PZ 0.64020 36 3S 0.48655 37 3PX 0.25582 38 3PY 0.13408 39 3PZ 0.20271 40 4XX -0.00332 41 4YY 0.00388 42 4ZZ -0.00785 43 4XY 0.01462 44 4XZ 0.00580 45 4YZ 0.02437 46 6 H 1S 0.53484 47 2S 0.27946 48 3PX 0.00245 49 3PY 0.00285 50 3PZ 0.00577 51 7 H 1S 0.53552 52 2S 0.29274 53 3PX 0.00829 54 3PY 0.00140 55 3PZ 0.00174 56 8 C 1S 1.99208 57 2S 0.69439 58 2PX 0.55697 59 2PY 0.77340 60 2PZ 0.76251 61 3S 0.60794 62 3PX 0.11297 63 3PY 0.35853 64 3PZ 0.34457 65 4XX -0.00109 66 4YY -0.00869 67 4ZZ -0.00840 68 4XY 0.00551 69 4XZ 0.00515 70 4YZ 0.00684 71 9 H 1S 0.52615 72 2S 0.28515 73 3PX 0.00241 74 3PY 0.00332 75 3PZ 0.00614 76 10 H 1S 0.52651 77 2S 0.28608 78 3PX 0.00217 79 3PY 0.00394 80 3PZ 0.00576 81 11 H 1S 0.52187 82 2S 0.26504 83 3PX 0.00236 84 3PY 0.00752 85 3PZ 0.00233 86 12 C 1S 1.99207 87 2S 0.69367 88 2PX 0.73610 89 2PY 0.59401 90 2PZ 0.76490 91 3S 0.60580 92 3PX 0.31455 93 3PY 0.14642 94 3PZ 0.35245 95 4XX -0.00682 96 4YY -0.00410 97 4ZZ -0.00847 98 4XY 0.00715 99 4XZ 0.00333 100 4YZ 0.00854 101 13 H 1S 0.52620 102 2S 0.28459 103 3PX 0.00807 104 3PY 0.00149 105 3PZ 0.00233 106 14 H 1S 0.52560 107 2S 0.28170 108 3PX 0.00248 109 3PY 0.00331 110 3PZ 0.00612 111 15 H 1S 0.52451 112 2S 0.27956 113 3PX 0.00272 114 3PY 0.00335 115 3PZ 0.00584 116 16 N 1S 1.99181 117 2S 0.78157 118 2PX 0.82346 119 2PY 0.82134 120 2PZ 0.82398 121 3S 0.89034 122 3PX 0.42326 123 3PY 0.40378 124 3PZ 0.42326 125 4XX -0.00241 126 4YY -0.00358 127 4ZZ -0.00280 128 4XY 0.00968 129 4XZ 0.00897 130 4YZ 0.01035 131 17 O 1S 1.99240 132 2S 0.89612 133 2PX 0.99980 134 2PY 0.81744 135 2PZ 1.11643 136 3S 0.97700 137 3PX 0.59206 138 3PY 0.38265 139 3PZ 0.71195 140 4XX -0.01035 141 4YY 0.00873 142 4ZZ -0.01244 143 4XY 0.00977 144 4XZ 0.00343 145 4YZ 0.00341 146 18 H 1S 0.48412 147 2S 0.12163 148 3PX 0.01463 149 3PY 0.01418 150 3PZ 0.01099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942610 0.386655 0.392165 0.387547 -0.033128 0.004595 2 H 0.386655 0.498294 -0.021904 -0.023887 -0.003706 0.000224 3 H 0.392165 -0.021904 0.493728 -0.023188 0.003676 -0.000144 4 H 0.387547 -0.023887 -0.023188 0.514711 -0.002108 -0.000034 5 C -0.033128 -0.003706 0.003676 -0.002108 4.733874 0.402661 6 H 0.004595 0.000224 -0.000144 -0.000034 0.402661 0.530718 7 H -0.005390 0.000181 -0.000039 0.003614 0.386345 -0.033470 8 C -0.046603 -0.002814 -0.003356 0.003934 -0.039878 -0.004831 9 H -0.003240 -0.000536 0.003390 0.000048 0.003548 -0.000042 10 H 0.003875 0.000043 0.000018 -0.000202 -0.002203 0.003724 11 H -0.003005 0.003216 -0.000308 0.000014 -0.005811 -0.000235 12 C -0.042091 0.004098 -0.002667 -0.003142 -0.035605 -0.000466 13 H -0.003081 0.000034 -0.000386 0.003255 -0.003338 -0.000406 14 H 0.004068 -0.000187 0.000011 0.000003 -0.002578 0.004618 15 H -0.003461 -0.000053 0.002963 -0.000346 0.002800 -0.000246 16 N 0.225061 -0.032476 -0.028511 -0.030453 0.165991 -0.049027 17 O -0.000048 0.010530 0.000202 -0.000478 0.274697 -0.037725 18 H 0.001955 0.000201 -0.000017 -0.000044 -0.025467 0.005450 7 8 9 10 11 12 1 C -0.005390 -0.046603 -0.003240 0.003875 -0.003005 -0.042091 2 H 0.000181 -0.002814 -0.000536 0.000043 0.003216 0.004098 3 H -0.000039 -0.003356 0.003390 0.000018 -0.000308 -0.002667 4 H 0.003614 0.003934 0.000048 -0.000202 0.000014 -0.003142 5 C 0.386345 -0.039878 0.003548 -0.002203 -0.005811 -0.035605 6 H -0.033470 -0.004831 -0.000042 0.003724 -0.000235 -0.000466 7 H 0.556272 0.004346 -0.000158 -0.000022 0.000335 0.000271 8 C 0.004346 4.938283 0.391113 0.389057 0.389132 -0.043563 9 H -0.000158 0.391113 0.505096 -0.024012 -0.022265 -0.003274 10 H -0.000022 0.389057 -0.024012 0.506208 -0.021569 -0.002734 11 H 0.000335 0.389132 -0.022265 -0.021569 0.473948 0.003707 12 C 0.000271 -0.043563 -0.003274 -0.002734 0.003707 4.920564 13 H 0.003964 0.003943 -0.000008 0.000042 -0.000182 0.389124 14 H -0.000725 -0.003420 -0.000325 0.003264 0.000018 0.389738 15 H -0.000069 -0.002442 0.003092 -0.000513 0.000005 0.391291 16 N -0.039456 0.234246 -0.029325 -0.030272 -0.028626 0.232335 17 O -0.025081 -0.004493 0.000075 -0.000246 0.011030 0.002116 18 H -0.011224 0.000023 -0.000005 0.000003 -0.000287 -0.000082 13 14 15 16 17 18 1 C -0.003081 0.004068 -0.003461 0.225061 -0.000048 0.001955 2 H 0.000034 -0.000187 -0.000053 -0.032476 0.010530 0.000201 3 H -0.000386 0.000011 0.002963 -0.028511 0.000202 -0.000017 4 H 0.003255 0.000003 -0.000346 -0.030453 -0.000478 -0.000044 5 C -0.003338 -0.002578 0.002800 0.165991 0.274697 -0.025467 6 H -0.000406 0.004618 -0.000246 -0.049027 -0.037725 0.005450 7 H 0.003964 -0.000725 -0.000069 -0.039456 -0.025081 -0.011224 8 C 0.003943 -0.003420 -0.002442 0.234246 -0.004493 0.000023 9 H -0.000008 -0.000325 0.003092 -0.029325 0.000075 -0.000005 10 H 0.000042 0.003264 -0.000513 -0.030272 -0.000246 0.000003 11 H -0.000182 0.000018 0.000005 -0.028626 0.011030 -0.000287 12 C 0.389124 0.389738 0.391291 0.232335 0.002116 -0.000082 13 H 0.506315 -0.023637 -0.023198 -0.029772 0.000026 -0.000013 14 H -0.023637 0.501325 -0.023133 -0.029879 0.000045 0.000004 15 H -0.023198 -0.023133 0.496888 -0.027524 -0.000081 0.000003 16 N -0.029772 -0.029879 -0.027524 6.962794 -0.062598 0.000500 17 O 0.000026 0.000045 -0.000081 -0.062598 8.022842 0.297592 18 H -0.000013 0.000004 0.000003 0.000500 0.297592 0.376975 Mulliken charges: 1 1 C -0.208483 2 H 0.182086 3 H 0.184368 4 H 0.170754 5 C 0.180229 6 H 0.174636 7 H 0.160308 8 C -0.202679 9 H 0.176829 10 H 0.175540 11 H 0.200881 12 C -0.199620 13 H 0.177317 14 H 0.180788 15 H 0.184023 16 N -0.403010 17 O -0.488404 18 H 0.354434 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328726 5 C 0.515173 8 C 0.350572 12 C 0.342509 16 N -0.403010 17 O -0.133970 Electronic spatial extent (au): = 1164.3712 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4807 Y= 5.3906 Z= 6.0516 Tot= 8.2385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0725 YY= -21.3668 ZZ= -24.3165 XY= 1.9700 XZ= -3.7611 YZ= 7.2740 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8206 YY= 3.8852 ZZ= 0.9354 XY= 1.9700 XZ= -3.7611 YZ= 7.2740 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4720 YYY= -78.9370 ZZZ= -137.6410 XYY= -3.4795 XXY= -29.2085 XXZ= -44.5065 XZZ= -9.3891 YZZ= -17.2997 YYZ= -32.1836 XYZ= 4.6479 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.1503 YYYY= -413.6662 ZZZZ= -664.7137 XXXY= 2.3584 XXXZ= 2.2868 YYYX= -3.2240 YYYZ= -91.6259 ZZZX= -22.9036 ZZZY= -72.8342 XXYY= -103.2891 XXZZ= -134.9596 YYZZ= -158.4937 XXYZ= -33.9239 YYXZ= -7.3460 ZZXY= 14.3879 N-N= 2.849075206266D+02 E-N=-1.231901647644D+03 KE= 2.866401760357D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.351253 29.027823 2 O -14.637525 21.960083 3 O -10.470726 15.888911 4 O -10.412737 15.883941 5 O -10.410936 15.883879 6 O -10.404186 15.883934 7 O -1.244017 2.353790 8 O -1.175396 1.984658 9 O -0.924908 1.422283 10 O -0.919500 1.421137 11 O -0.903886 1.626741 12 O -0.803274 1.580073 13 O -0.734555 1.536187 14 O -0.708025 1.244502 15 O -0.697224 1.266565 16 O -0.669449 1.337232 17 O -0.635600 1.333042 18 O -0.603419 1.141915 19 O -0.594843 1.252934 20 O -0.583679 1.358707 21 O -0.577589 1.185548 22 O -0.574788 1.226946 23 O -0.572403 1.230983 24 O -0.529296 2.014152 25 O -0.487576 2.274121 26 V -0.124600 1.110199 27 V -0.097210 1.335431 28 V -0.068010 1.401976 29 V -0.064476 1.356538 30 V -0.061538 1.748042 31 V -0.050484 1.450049 32 V -0.028745 1.351361 33 V -0.025004 1.389738 34 V -0.018782 1.510907 35 V -0.011874 1.089248 36 V 0.000176 1.313885 37 V 0.006203 1.111754 38 V 0.010507 1.309499 39 V 0.023067 1.306362 40 V 0.037386 1.153853 41 V 0.046737 1.134574 42 V 0.074899 1.980104 43 V 0.290467 1.712077 44 V 0.296744 1.832273 45 V 0.300714 1.836465 46 V 0.313360 1.717221 47 V 0.332277 2.453598 48 V 0.372728 2.480264 49 V 0.421922 1.879772 50 V 0.430330 1.804023 51 V 0.464867 1.872747 52 V 0.538212 2.611016 53 V 0.548182 2.600957 54 V 0.562706 2.770904 55 V 0.584121 2.216409 56 V 0.596230 2.352272 57 V 0.623994 2.255778 58 V 0.644491 2.399785 59 V 0.664535 2.329406 60 V 0.667812 2.386707 61 V 0.683912 2.184855 62 V 0.694534 2.311597 63 V 0.708226 2.312071 64 V 0.722119 2.207994 65 V 0.731584 2.517970 66 V 0.740126 2.492465 67 V 0.742219 2.440441 68 V 0.756644 2.544367 69 V 0.775117 2.530995 70 V 0.780933 2.531732 71 V 0.833879 2.829980 72 V 0.899061 3.143967 73 V 0.991192 2.653760 74 V 1.038147 2.401860 75 V 1.060670 2.419649 76 V 1.192172 2.554844 77 V 1.260479 2.474356 78 V 1.268778 2.488771 79 V 1.278213 2.570953 80 V 1.305970 2.569906 81 V 1.314749 2.585580 82 V 1.429730 2.723620 83 V 1.431700 2.727411 84 V 1.552068 3.181384 85 V 1.602334 3.022140 86 V 1.608019 3.091488 87 V 1.629592 3.180290 88 V 1.637154 3.127272 89 V 1.649841 3.206368 90 V 1.656402 2.982570 91 V 1.689657 3.239215 92 V 1.699108 3.454951 93 V 1.723398 3.260174 94 V 1.823974 2.909946 95 V 1.825190 3.006019 96 V 1.836855 2.910577 97 V 1.857618 3.314622 98 V 1.863271 3.239076 99 V 1.878646 3.247815 100 V 1.892828 3.427579 101 V 1.908304 3.285903 102 V 1.912771 3.223180 103 V 1.917400 3.299143 104 V 1.931411 3.176667 105 V 1.934994 3.319529 106 V 2.053175 3.506998 107 V 2.111062 3.442347 108 V 2.119285 3.458451 109 V 2.143636 3.476444 110 V 2.204345 3.392914 111 V 2.224317 3.406849 112 V 2.231236 3.435358 113 V 2.271118 3.528192 114 V 2.398963 3.662013 115 V 2.406570 3.750428 116 V 2.417663 3.647202 117 V 2.448457 3.594771 118 V 2.450987 3.621945 119 V 2.461416 3.714828 120 V 2.476836 3.641016 121 V 2.489323 3.755463 122 V 2.505378 3.878265 123 V 2.530027 3.877349 124 V 2.637174 4.286675 125 V 2.669061 3.797925 126 V 2.684747 3.958399 127 V 2.702105 3.959959 128 V 2.734656 4.103296 129 V 2.744230 4.158899 130 V 2.747824 4.176618 131 V 2.768516 4.278649 132 V 2.818274 4.288093 133 V 2.976243 4.922314 134 V 3.039679 4.970589 135 V 3.049574 4.958617 136 V 3.068353 5.015746 137 V 3.210201 5.058703 138 V 3.221787 5.100674 139 V 3.223571 5.206222 140 V 3.238775 5.190476 141 V 3.255850 5.142556 142 V 3.282923 5.635409 143 V 3.311223 5.196023 144 V 3.333594 5.349477 145 V 3.797746 9.891432 146 V 3.987691 10.414705 147 V 4.311981 10.166196 148 V 4.334573 10.116254 149 V 4.340252 10.137959 150 V 4.347435 10.182725 Total kinetic energy from orbitals= 2.866401760357D+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: 68640 in NPA, 90789 in NBO ( 671086840 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.28745 2 C 1 S Val( 2S) 1.11195 -0.47221 3 C 1 S Ryd( 3S) 0.00128 1.10853 4 C 1 S Ryd( 4S) 0.00002 4.13902 5 C 1 px Val( 2p) 1.23884 -0.29506 6 C 1 px Ryd( 3p) 0.00309 0.51796 7 C 1 py Val( 2p) 1.17155 -0.29042 8 C 1 py Ryd( 3p) 0.00319 0.49109 9 C 1 pz Val( 2p) 0.95684 -0.27363 10 C 1 pz Ryd( 3p) 0.00386 0.43912 11 C 1 dxy Ryd( 3d) 0.00050 2.03940 12 C 1 dxz Ryd( 3d) 0.00049 1.96677 13 C 1 dyz Ryd( 3d) 0.00100 2.10735 14 C 1 dx2y2 Ryd( 3d) 0.00086 2.27408 15 C 1 dz2 Ryd( 3d) 0.00089 2.15565 16 H 2 S Val( 1S) 0.72709 -0.08702 17 H 2 S Ryd( 2S) 0.00139 0.48929 18 H 2 px Ryd( 2p) 0.00010 2.26049 19 H 2 py Ryd( 2p) 0.00035 2.74034 20 H 2 pz Ryd( 2p) 0.00007 2.12167 21 H 3 S Val( 1S) 0.72691 -0.08819 22 H 3 S Ryd( 2S) 0.00050 0.47614 23 H 3 px Ryd( 2p) 0.00008 2.23874 24 H 3 py Ryd( 2p) 0.00010 2.29758 25 H 3 pz Ryd( 2p) 0.00031 2.58050 26 H 4 S Val( 1S) 0.73689 -0.09738 27 H 4 S Ryd( 2S) 0.00053 0.47586 28 H 4 px Ryd( 2p) 0.00039 2.82941 29 H 4 py Ryd( 2p) 0.00006 2.15046 30 H 4 pz Ryd( 2p) 0.00006 2.11895 31 C 5 S Cor( 1S) 1.99939 -10.36050 32 C 5 S Val( 2S) 1.01809 -0.45911 33 C 5 S Ryd( 3S) 0.00457 1.04937 34 C 5 S Ryd( 4S) 0.00008 4.14408 35 C 5 px Val( 2p) 1.14103 -0.29530 36 C 5 px Ryd( 3p) 0.00506 0.59346 37 C 5 py Val( 2p) 0.79129 -0.27248 38 C 5 py Ryd( 3p) 0.00559 0.48500 39 C 5 pz Val( 2p) 0.93478 -0.28224 40 C 5 pz Ryd( 3p) 0.00354 0.47046 41 C 5 dxy Ryd( 3d) 0.00171 2.00901 42 C 5 dxz Ryd( 3d) 0.00070 1.94243 43 C 5 dyz Ryd( 3d) 0.00265 2.09956 44 C 5 dx2y2 Ryd( 3d) 0.00181 2.23192 45 C 5 dz2 Ryd( 3d) 0.00124 2.05738 46 H 6 S Val( 1S) 0.74927 -0.09730 47 H 6 S Ryd( 2S) 0.00120 0.46598 48 H 6 px Ryd( 2p) 0.00010 2.29688 49 H 6 py Ryd( 2p) 0.00010 2.38597 50 H 6 pz Ryd( 2p) 0.00036 2.53609 51 H 7 S Val( 1S) 0.76100 -0.11531 52 H 7 S Ryd( 2S) 0.00098 0.45765 53 H 7 px Ryd( 2p) 0.00046 2.81520 54 H 7 py Ryd( 2p) 0.00004 2.21886 55 H 7 pz Ryd( 2p) 0.00008 2.14225 56 C 8 S Cor( 1S) 1.99946 -10.28103 57 C 8 S Val( 2S) 1.11567 -0.46696 58 C 8 S Ryd( 3S) 0.00133 1.11966 59 C 8 S Ryd( 4S) 0.00002 4.14316 60 C 8 px Val( 2p) 0.78136 -0.25359 61 C 8 px Ryd( 3p) 0.00342 0.40824 62 C 8 py Val( 2p) 1.29655 -0.29232 63 C 8 py Ryd( 3p) 0.00322 0.53043 64 C 8 pz Val( 2p) 1.28331 -0.29215 65 C 8 pz Ryd( 3p) 0.00331 0.54003 66 C 8 dxy Ryd( 3d) 0.00040 2.02982 67 C 8 dxz Ryd( 3d) 0.00036 1.99504 68 C 8 dyz Ryd( 3d) 0.00075 2.22101 69 C 8 dx2y2 Ryd( 3d) 0.00133 2.14579 70 C 8 dz2 Ryd( 3d) 0.00088 2.18243 71 H 9 S Val( 1S) 0.73256 -0.08630 72 H 9 S Ryd( 2S) 0.00050 0.48125 73 H 9 px Ryd( 2p) 0.00012 2.18757 74 H 9 py Ryd( 2p) 0.00011 2.29809 75 H 9 pz Ryd( 2p) 0.00026 2.64096 76 H 10 S Val( 1S) 0.73335 -0.08691 77 H 10 S Ryd( 2S) 0.00050 0.48632 78 H 10 px Ryd( 2p) 0.00011 2.16509 79 H 10 py Ryd( 2p) 0.00015 2.37175 80 H 10 pz Ryd( 2p) 0.00025 2.59284 81 H 11 S Val( 1S) 0.71596 -0.06904 82 H 11 S Ryd( 2S) 0.00103 0.50187 83 H 11 px Ryd( 2p) 0.00012 2.20538 84 H 11 py Ryd( 2p) 0.00034 2.76545 85 H 11 pz Ryd( 2p) 0.00006 2.19336 86 C 12 S Cor( 1S) 1.99946 -10.28953 87 C 12 S Val( 2S) 1.11163 -0.47381 88 C 12 S Ryd( 3S) 0.00117 1.11109 89 C 12 S Ryd( 4S) 0.00002 4.13705 90 C 12 px Val( 2p) 1.21609 -0.29474 91 C 12 px Ryd( 3p) 0.00304 0.50759 92 C 12 py Val( 2p) 0.86086 -0.26693 93 C 12 py Ryd( 3p) 0.00311 0.41726 94 C 12 pz Val( 2p) 1.28994 -0.30130 95 C 12 pz Ryd( 3p) 0.00305 0.52644 96 C 12 dxy Ryd( 3d) 0.00067 1.96746 97 C 12 dxz Ryd( 3d) 0.00040 2.01694 98 C 12 dyz Ryd( 3d) 0.00070 2.18636 99 C 12 dx2y2 Ryd( 3d) 0.00108 2.19546 100 C 12 dz2 Ryd( 3d) 0.00090 2.17395 101 H 13 S Val( 1S) 0.73255 -0.09411 102 H 13 S Ryd( 2S) 0.00058 0.47724 103 H 13 px Ryd( 2p) 0.00039 2.82929 104 H 13 py Ryd( 2p) 0.00005 2.10390 105 H 13 pz Ryd( 2p) 0.00006 2.17412 106 H 14 S Val( 1S) 0.73005 -0.09187 107 H 14 S Ryd( 2S) 0.00058 0.47972 108 H 14 px Ryd( 2p) 0.00007 2.20853 109 H 14 py Ryd( 2p) 0.00017 2.26986 110 H 14 pz Ryd( 2p) 0.00026 2.63061 111 H 15 S Val( 1S) 0.72510 -0.08820 112 H 15 S Ryd( 2S) 0.00055 0.47395 113 H 15 px Ryd( 2p) 0.00008 2.24004 114 H 15 py Ryd( 2p) 0.00017 2.28637 115 H 15 pz Ryd( 2p) 0.00025 2.59231 116 N 16 S Cor( 1S) 1.99949 -14.46977 117 N 16 S Val( 2S) 1.27219 -0.81622 118 N 16 S Ryd( 3S) 0.00100 1.51657 119 N 16 S Ryd( 4S) 0.00003 3.90281 120 N 16 px Val( 2p) 1.34884 -0.48978 121 N 16 px Ryd( 3p) 0.00050 0.80372 122 N 16 py Val( 2p) 1.34085 -0.48987 123 N 16 py Ryd( 3p) 0.00080 0.80026 124 N 16 pz Val( 2p) 1.35309 -0.49130 125 N 16 pz Ryd( 3p) 0.00040 0.78810 126 N 16 dxy Ryd( 3d) 0.00085 1.88141 127 N 16 dxz Ryd( 3d) 0.00081 1.83905 128 N 16 dyz Ryd( 3d) 0.00086 2.01369 129 N 16 dx2y2 Ryd( 3d) 0.00094 2.10424 130 N 16 dz2 Ryd( 3d) 0.00095 2.03529 131 O 17 S Cor( 1S) 1.99981 -19.16046 132 O 17 S Val( 2S) 1.66985 -1.07330 133 O 17 S Ryd( 3S) 0.00102 1.32590 134 O 17 S Ryd( 4S) 0.00002 3.52340 135 O 17 px Val( 2p) 1.74205 -0.49350 136 O 17 px Ryd( 3p) 0.00144 0.96235 137 O 17 py Val( 2p) 1.41714 -0.47490 138 O 17 py Ryd( 3p) 0.00205 0.98534 139 O 17 pz Val( 2p) 1.88427 -0.48660 140 O 17 pz Ryd( 3p) 0.00177 0.85594 141 O 17 dxy Ryd( 3d) 0.00118 2.45359 142 O 17 dxz Ryd( 3d) 0.00190 1.85211 143 O 17 dyz Ryd( 3d) 0.00051 1.91773 144 O 17 dx2y2 Ryd( 3d) 0.00151 2.15713 145 O 17 dz2 Ryd( 3d) 0.00103 2.04843 146 H 18 S Val( 1S) 0.47548 -0.01565 147 H 18 S Ryd( 2S) 0.00097 0.45376 148 H 18 px Ryd( 2p) 0.00097 2.54543 149 H 18 py Ryd( 2p) 0.00085 2.51905 150 H 18 pz Ryd( 2p) 0.00096 2.17537 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.49382 1.99946 4.47918 0.01518 6.49382 H 2 0.27101 0.00000 0.72709 0.00190 0.72899 H 3 0.27210 0.00000 0.72691 0.00099 0.72790 H 4 0.26207 0.00000 0.73689 0.00104 0.73793 C 5 0.08846 1.99939 3.88520 0.02695 5.91154 H 6 0.24896 0.00000 0.74927 0.00177 0.75104 H 7 0.23744 0.00000 0.76100 0.00156 0.76256 C 8 -0.49135 1.99946 4.47688 0.01502 6.49135 H 9 0.26644 0.00000 0.73256 0.00100 0.73356 H 10 0.26564 0.00000 0.73335 0.00101 0.73436 H 11 0.28248 0.00000 0.71596 0.00156 0.71752 C 12 -0.49212 1.99946 4.47852 0.01413 6.49212 H 13 0.26636 0.00000 0.73255 0.00109 0.73364 H 14 0.26886 0.00000 0.73005 0.00108 0.73114 H 15 0.27385 0.00000 0.72510 0.00105 0.72615 N 16 -0.32160 1.99949 5.31497 0.00713 7.32160 O 17 -0.72555 1.99981 6.71331 0.01243 8.72555 H 18 0.52077 0.00000 0.47548 0.00375 0.47923 ======================================================================= * Total * 1.00000 11.99708 37.89429 0.10863 50.00000 Natural Population -------------------------------------------------------- Core 11.99708 ( 99.9756% of 12) Valence 37.89429 ( 99.7218% of 38) Natural Minimal Basis 49.89137 ( 99.7827% of 50) Natural Rydberg Basis 0.10863 ( 0.2173% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.74) C 5 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) H 6 1S( 0.75) H 7 1S( 0.76) C 8 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 9 1S( 0.73) H 10 1S( 0.73) H 11 1S( 0.72) C 12 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 13 1S( 0.73) H 14 1S( 0.73) H 15 1S( 0.73) N 16 [core]2S( 1.27)2p( 4.04) O 17 [core]2S( 1.67)2p( 5.04)3p( 0.01)3d( 0.01) H 18 1S( 0.48) 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 49.69164 0.30836 6 17 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99706 ( 99.976% of 12) Valence Lewis 37.69458 ( 99.196% of 38) ================== ============================ Total Lewis 49.69164 ( 99.383% of 50) ----------------------------------------------------- Valence non-Lewis 0.24562 ( 0.491% of 50) Rydberg non-Lewis 0.06274 ( 0.125% of 50) ================== ============================ Total non-Lewis 0.30836 ( 0.617% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99098) BD ( 1) C 1 - H 2 ( 63.67%) 0.7980* C 1 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0034 0.0004 -0.3300 0.0119 0.7891 -0.0017 -0.0384 0.0220 0.0148 -0.0018 0.0047 0.0120 0.0109 ( 36.33%) 0.6027* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 0.0079 -0.0213 -0.0020 2. (1.99045) BD ( 1) C 1 - H 3 ( 63.61%) 0.7976* C 1 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 0.5146 0.0029 -0.0004 0.2938 -0.0131 0.4262 -0.0208 -0.6826 -0.0085 0.0080 -0.0110 -0.0163 -0.0032 0.0069 ( 36.39%) 0.6032* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0061 -0.0083 0.0204 3. (1.99112) BD ( 1) C 1 - H 4 ( 63.13%) 0.7946* C 1 s( 26.15%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 -0.5113 -0.0036 0.0005 0.8583 -0.0064 0.0244 0.0117 -0.0012 0.0235 0.0009 0.0034 0.0004 -0.0198 0.0114 ( 36.87%) 0.6072* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0224 -0.0024 -0.0041 4. (1.98525) BD ( 1) C 1 - N 16 ( 34.06%) 0.5836* C 1 s( 20.82%)p 3.80( 79.02%)d 0.01( 0.16%) -0.0003 -0.4556 0.0238 -0.0025 -0.2584 -0.0114 -0.4395 -0.0193 -0.7272 -0.0305 -0.0101 -0.0164 -0.0281 0.0056 -0.0205 ( 65.94%) 0.8120* N 16 s( 25.48%)p 2.92( 74.49%)d 0.00( 0.03%) 0.0000 -0.5047 0.0036 -0.0001 0.2581 0.0005 0.4277 0.0006 0.7038 0.0019 -0.0043 -0.0078 -0.0122 0.0022 -0.0095 5. (1.98441) BD ( 1) C 5 - H 6 ( 62.92%) 0.7932* C 5 s( 27.90%)p 2.58( 72.04%)d 0.00( 0.06%) -0.0002 0.5281 0.0120 0.0000 0.3001 -0.0203 0.4405 -0.0302 0.6595 0.0062 0.0096 0.0116 0.0189 -0.0018 0.0064 ( 37.08%) 0.6089* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0046 -0.0066 -0.0102 -0.0199 6. (1.99024) BD ( 1) C 5 - H 7 ( 62.33%) 0.7895* C 5 s( 28.24%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 -0.5312 -0.0173 0.0002 0.8453 -0.0140 0.0028 0.0020 0.0390 -0.0274 0.0012 -0.0055 -0.0010 -0.0217 0.0117 ( 37.67%) 0.6137* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0034 -0.0234 0.0010 0.0020 7. (1.98196) BD ( 1) C 5 - N 16 ( 32.72%) 0.5720* C 5 s( 20.28%)p 3.92( 79.54%)d 0.01( 0.18%) 0.0003 0.4502 -0.0135 -0.0006 0.3148 0.0026 0.3688 0.0130 -0.7482 -0.0180 0.0118 -0.0193 -0.0271 -0.0016 0.0230 ( 67.28%) 0.8202* N 16 s( 23.49%)p 3.26( 76.48%)d 0.00( 0.03%) 0.0000 0.4846 0.0026 0.0002 -0.2903 0.0023 -0.4207 0.0015 0.7096 -0.0034 0.0052 -0.0084 -0.0118 -0.0016 0.0086 8. (1.99697) BD ( 1) C 5 - O 17 ( 33.90%) 0.5822* C 5 s( 23.71%)p 3.21( 76.05%)d 0.01( 0.24%) 0.0000 0.4843 -0.0507 0.0000 0.3059 0.0204 -0.8147 -0.0460 0.0170 0.0193 -0.0276 0.0003 0.0013 -0.0317 -0.0258 ( 66.10%) 0.8130* O 17 s( 32.27%)p 2.10( 67.65%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 -0.3342 0.0015 0.7499 0.0081 -0.0477 0.0032 -0.0211 0.0064 -0.0071 -0.0049 -0.0153 9. (1.99048) BD ( 1) C 8 - H 9 ( 63.32%) 0.7958* C 8 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 0.5146 0.0026 -0.0004 0.2701 0.0221 0.3661 -0.0056 -0.7260 0.0130 0.0038 -0.0074 -0.0151 -0.0032 0.0147 ( 36.68%) 0.6056* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0112 -0.0092 0.0177 10. (1.99083) BD ( 1) C 8 - H 10 ( 63.30%) 0.7956* C 8 s( 26.21%)p 2.81( 73.74%)d 0.00( 0.05%) 0.0000 0.5120 0.0034 -0.0004 0.2243 0.0239 0.4687 -0.0069 0.6831 -0.0110 0.0037 0.0051 0.0180 -0.0061 0.0114 ( 36.70%) 0.6058* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0104 -0.0114 -0.0170 11. (1.99057) BD ( 1) C 8 - H 11 ( 64.22%) 0.8014* C 8 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0037 0.0003 -0.2835 -0.0198 0.8029 -0.0154 -0.0686 -0.0005 0.0088 -0.0007 0.0029 0.0173 0.0105 ( 35.78%) 0.5982* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 0.0103 -0.0206 0.0029 12. (1.98442) BD ( 1) C 8 - N 16 ( 33.59%) 0.5796* C 8 s( 20.43%)p 3.89( 79.41%)d 0.01( 0.16%) 0.0003 0.4513 -0.0237 0.0025 -0.8895 -0.0377 -0.0263 -0.0001 -0.0261 -0.0028 0.0019 0.0021 -0.0001 0.0351 -0.0201 ( 66.41%) 0.8149* N 16 s( 25.41%)p 2.93( 74.56%)d 0.00( 0.03%) 0.0000 0.5041 -0.0022 0.0001 0.8625 0.0006 0.0302 0.0005 0.0267 -0.0006 0.0016 0.0004 0.0000 0.0150 -0.0089 13. (1.99083) BD ( 1) C 12 - H 13 ( 63.35%) 0.7959* C 12 s( 26.27%)p 2.80( 73.68%)d 0.00( 0.05%) 0.0000 -0.5125 -0.0036 0.0004 0.8550 -0.0046 0.0600 -0.0263 0.0381 0.0004 -0.0066 -0.0017 -0.0002 -0.0190 0.0110 ( 36.65%) 0.6054* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0228 0.0030 -0.0013 14. (1.99062) BD ( 1) C 12 - H 14 ( 63.47%) 0.7967* C 12 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 0.5129 0.0036 -0.0004 0.2484 -0.0136 0.3883 0.0186 0.7233 -0.0134 0.0053 0.0112 0.0127 -0.0004 0.0145 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 -0.0047 -0.0141 -0.0176 15. (1.99030) BD ( 1) C 12 - H 15 ( 63.69%) 0.7981* C 12 s( 26.46%)p 2.78( 73.49%)d 0.00( 0.05%) 0.0000 0.5144 0.0028 -0.0004 0.3110 -0.0152 0.4039 0.0161 -0.6888 0.0130 0.0065 -0.0129 -0.0126 0.0005 0.0118 ( 36.31%) 0.6025* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0062 -0.0140 0.0171 16. (1.98453) BD ( 1) C 12 - N 16 ( 34.07%) 0.5837* C 12 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) 0.0003 0.4575 -0.0232 0.0025 0.3302 0.0153 -0.8234 -0.0340 0.0060 -0.0016 -0.0240 -0.0002 -0.0006 -0.0254 -0.0199 ( 65.93%) 0.8120* N 16 s( 25.63%)p 2.90( 74.34%)d 0.00( 0.03%) 0.0000 0.5062 -0.0026 0.0000 -0.3236 0.0003 0.7992 0.0022 -0.0041 -0.0016 -0.0111 0.0001 -0.0006 -0.0114 -0.0090 17. (1.98889) BD ( 1) O 17 - H 18 ( 76.26%) 0.8733* O 17 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) -0.0002 0.4698 -0.0156 0.0014 -0.5775 0.0046 -0.6271 -0.0337 -0.2243 -0.0003 0.0129 0.0141 0.0064 0.0154 -0.0097 ( 23.74%) 0.4872* H 18 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0032 0.0296 0.0364 0.0090 18. (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 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99939) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 8 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. (1.99946) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99949) CR ( 1) N 16 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 23. (1.99981) CR ( 1) O 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.97912) LP ( 1) O 17 s( 45.49%)p 1.20( 54.44%)d 0.00( 0.07%) 0.0000 0.6744 0.0111 0.0009 0.6663 -0.0083 -0.1975 -0.0054 0.2477 -0.0022 0.0116 -0.0130 0.0043 -0.0202 0.0037 25. (1.90263) LP ( 2) O 17 s( 0.14%)p99.99( 99.74%)d 0.85( 0.12%) 0.0001 0.0366 0.0072 -0.0006 0.3302 -0.0045 0.0596 -0.0022 -0.9406 0.0128 0.0021 0.0252 -0.0116 -0.0115 0.0167 26. (0.00365) RY*( 1) C 1 s( 0.33%)p99.99( 92.97%)d20.23( 6.70%) 0.0000 -0.0032 0.0574 -0.0033 0.0136 0.4075 0.0199 0.5572 -0.0048 -0.6727 0.0506 0.0737 0.0700 -0.0316 -0.2304 27. (0.00306) RY*( 2) C 1 s( 0.01%)p99.99( 90.10%)d99.99( 9.88%) 0.0000 0.0003 0.0116 -0.0019 0.0168 0.7849 -0.0112 -0.5323 0.0012 0.0354 0.1046 0.1706 -0.1016 0.2195 0.0168 28. (0.00152) RY*( 3) C 1 s( 50.76%)p 0.93( 47.39%)d 0.04( 1.85%) 0.0000 -0.0069 0.7124 0.0045 0.0127 -0.2640 0.0208 -0.4124 0.0410 -0.4815 0.0063 0.0055 0.0161 -0.0261 0.1322 29. (0.00035) RY*( 4) C 1 s( 43.48%)p 1.08( 46.99%)d 0.22( 9.52%) 0.0000 0.0139 0.6444 0.1393 -0.0090 0.2279 -0.0128 0.3604 -0.0277 0.5358 0.0722 0.1201 0.2670 -0.0649 0.0118 30. (0.00005) RY*( 5) C 1 s( 3.35%)p 2.47( 8.27%)d26.38( 88.38%) 31. (0.00001) RY*( 6) C 1 s( 0.14%)p12.01( 1.72%)d99.99( 98.13%) 32. (0.00001) RY*( 7) C 1 s( 0.34%)p10.07( 3.43%)d99.99( 96.23%) 33. (0.00002) RY*( 8) C 1 s( 13.75%)p 0.19( 2.63%)d 6.08( 83.62%) 34. (0.00001) RY*( 9) C 1 s( 0.45%)p11.12( 4.97%)d99.99( 94.58%) 35. (0.00000) RY*(10) C 1 s( 87.35%)p 0.02( 1.87%)d 0.12( 10.78%) 36. (0.00140) RY*( 1) H 2 s( 99.12%)p 0.01( 0.88%) -0.0017 0.9956 -0.0081 -0.0095 -0.0930 37. (0.00005) RY*( 2) H 2 s( 0.03%)p99.99( 99.97%) 38. (0.00006) RY*( 3) H 2 s( 0.74%)p99.99( 99.26%) 39. (0.00000) RY*( 4) H 2 s( 0.16%)p99.99( 99.84%) 40. (0.00050) RY*( 1) H 3 s( 99.81%)p 0.00( 0.19%) 0.0003 0.9991 0.0130 0.0191 -0.0369 41. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 3 s( 0.01%)p 1.00( 99.99%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00053) RY*( 1) H 4 s( 99.85%)p 0.00( 0.15%) 0.0002 0.9993 -0.0374 -0.0026 -0.0075 45. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00001) RY*( 4) H 4 s( 0.20%)p99.99( 99.80%) 48. (0.00540) RY*( 1) C 5 s( 2.28%)p32.70( 74.64%)d10.11( 23.07%) 0.0000 -0.0276 0.1332 0.0657 0.0173 0.4836 0.0346 -0.4841 -0.0310 0.5251 -0.0765 -0.1274 0.4264 0.1259 -0.1050 49. (0.00514) RY*( 2) C 5 s( 31.40%)p 1.62( 50.80%)d 0.57( 17.80%) 0.0000 0.0114 0.5600 -0.0154 0.0155 -0.6944 -0.0337 0.0059 -0.0354 0.1522 -0.1429 -0.0085 0.3938 0.0490 0.0074 50. (0.00279) RY*( 3) C 5 s( 5.78%)p14.35( 82.90%)d 1.96( 11.32%) 0.0000 0.0172 0.2366 -0.0384 0.0371 0.2371 -0.0079 0.7552 0.0175 0.4481 -0.1093 -0.0405 -0.1519 0.0871 -0.2626 51. (0.00163) RY*( 4) C 5 s( 12.85%)p 1.29( 16.56%)d 5.50( 70.59%) 0.0000 0.0062 0.3541 -0.0548 0.0174 0.1961 -0.0119 -0.1485 0.0066 -0.3234 -0.5535 0.0869 -0.3020 0.5394 0.0995 52. (0.00103) RY*( 5) C 5 s( 39.42%)p 0.12( 4.84%)d 1.41( 55.74%) 0.0000 0.0066 0.6228 0.0786 0.0100 0.1669 -0.0419 -0.1331 0.0083 -0.0306 0.5837 -0.1609 -0.3571 -0.1325 0.2137 53. (0.00064) RY*( 6) C 5 s( 0.90%)p47.19( 42.64%)d62.47( 56.45%) 0.0000 0.0228 0.0675 -0.0630 0.0088 0.2516 -0.0307 0.3146 0.0073 -0.5130 0.2804 -0.2115 0.5967 0.2917 -0.0020 54. (0.00011) RY*( 7) C 5 s( 35.49%)p 0.37( 13.23%)d 1.44( 51.28%) 0.0000 0.0053 0.2259 0.5513 -0.0091 0.2321 0.0154 0.0900 -0.0055 -0.2646 -0.3291 0.2019 0.1690 -0.5771 -0.0452 55. (0.00001) RY*( 8) C 5 s( 0.70%)p 1.07( 0.75%)d99.99( 98.55%) 56. (0.00002) RY*( 9) C 5 s( 1.43%)p 6.99( 9.99%)d62.00( 88.58%) 57. (0.00000) RY*(10) C 5 s( 69.62%)p 0.06( 4.32%)d 0.37( 26.06%) 58. (0.00124) RY*( 1) H 6 s( 97.63%)p 0.02( 2.37%) -0.0016 0.9881 0.1139 0.0098 0.1031 59. (0.00006) RY*( 2) H 6 s( 0.22%)p99.99( 99.78%) 60. (0.00002) RY*( 3) H 6 s( 0.01%)p99.99( 99.99%) 61. (0.00003) RY*( 4) H 6 s( 2.19%)p44.56( 97.81%) 62. (0.00100) RY*( 1) H 7 s( 98.27%)p 0.02( 1.73%) -0.0011 0.9913 -0.0992 -0.0790 0.0352 63. (0.00008) RY*( 2) H 7 s( 0.18%)p99.99( 99.82%) 64. (0.00004) RY*( 3) H 7 s( 1.12%)p88.12( 98.88%) 65. (0.00001) RY*( 4) H 7 s( 0.49%)p99.99( 99.51%) 66. (0.00336) RY*( 1) C 8 s( 0.33%)p99.99( 92.26%)d22.65( 7.41%) 0.0000 -0.0024 0.0570 -0.0037 -0.0054 0.1261 0.0085 0.4443 -0.0186 -0.8420 -0.1165 0.2355 0.0613 -0.0269 -0.0248 67. (0.00310) RY*( 2) C 8 s( 0.01%)p99.99( 90.86%)d99.99( 9.13%) 0.0000 -0.0007 0.0120 0.0010 -0.0017 -0.0319 0.0197 0.8449 0.0091 0.4395 -0.2576 -0.1299 -0.0575 -0.0162 -0.0671 68. (0.00163) RY*( 3) C 8 s( 52.46%)p 0.87( 45.63%)d 0.04( 1.91%) 0.0000 -0.0073 0.7243 -0.0001 -0.0463 0.6650 -0.0039 -0.0366 0.0006 0.1029 0.0487 -0.0558 -0.0341 0.1004 -0.0482 69. (0.00031) RY*( 4) C 8 s( 42.34%)p 1.17( 49.75%)d 0.19( 7.91%) 0.0000 0.0148 0.6262 0.1763 0.0329 -0.7028 0.0039 -0.0222 -0.0014 -0.0440 -0.0584 0.0776 0.0575 0.2123 -0.1460 70. (0.00004) RY*( 5) C 8 s( 8.46%)p 0.40( 3.35%)d10.43( 88.19%) 71. (0.00002) RY*( 6) C 8 s( 0.72%)p10.05( 7.26%)d99.99( 92.02%) 72. (0.00001) RY*( 7) C 8 s( 1.31%)p 0.48( 0.62%)d75.11( 98.07%) 73. (0.00002) RY*( 8) C 8 s( 0.38%)p20.05( 7.53%)d99.99( 92.10%) 74. (0.00001) RY*( 9) C 8 s( 1.54%)p 0.38( 0.58%)d63.49( 97.87%) 75. (0.00000) RY*(10) C 8 s( 92.43%)p 0.03( 2.52%)d 0.05( 5.06%) 76. (0.00050) RY*( 1) H 9 s( 99.87%)p 0.00( 0.13%) 0.0002 0.9993 0.0160 0.0204 -0.0251 77. (0.00005) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 78. (0.00006) RY*( 3) H 9 s( 0.01%)p 1.00( 99.99%) 79. (0.00000) RY*( 4) H 9 s( 0.18%)p99.99( 99.82%) 80. (0.00051) RY*( 1) H 10 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 0.0267 0.0145 0.0241 81. (0.00005) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 82. (0.00006) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.20%)p99.99( 99.80%) 84. (0.00105) RY*( 1) H 11 s( 98.83%)p 0.01( 1.17%) -0.0019 0.9941 0.0822 0.0449 -0.0545 85. (0.00007) RY*( 2) H 11 s( 1.14%)p86.91( 98.86%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00001) RY*( 4) H 11 s( 0.09%)p99.99( 99.91%) 88. (0.00303) RY*( 1) C 12 s( 0.04%)p99.99( 89.74%)d99.99( 10.22%) 0.0000 -0.0001 0.0206 0.0007 0.0157 0.6970 0.0053 0.2991 0.0130 0.5671 -0.1523 0.0275 -0.1892 0.1960 -0.0637 89. (0.00297) RY*( 2) C 12 s( 0.58%)p99.99( 89.70%)d16.75( 9.72%) 0.0000 0.0009 0.0761 0.0020 -0.0106 -0.5445 -0.0099 -0.1675 0.0183 0.7562 0.1101 0.0240 -0.2471 -0.1483 0.0377 90. (0.00116) RY*( 3) C 12 s( 60.32%)p 0.62( 37.66%)d 0.03( 2.02%) 0.0000 -0.0063 0.7766 0.0071 0.0172 -0.1964 -0.0389 0.5738 -0.0026 -0.0834 -0.0896 -0.0155 0.0262 -0.0820 -0.0672 91. (0.00027) RY*( 4) C 12 s( 36.59%)p 1.64( 60.10%)d 0.09( 3.31%) 0.0000 0.0154 0.5713 0.1982 -0.0134 0.3015 0.0315 -0.7132 0.0005 -0.0155 -0.0908 0.0072 -0.0284 -0.1270 -0.0889 92. (0.00003) RY*( 5) C 12 s( 0.90%)p10.11( 9.08%)d99.99( 90.02%) 93. (0.00001) RY*( 6) C 12 s( 0.21%)p 1.29( 0.27%)d99.99( 99.51%) 94. (0.00002) RY*( 7) C 12 s( 2.30%)p 1.69( 3.90%)d40.72( 93.80%) 95. (0.00001) RY*( 8) C 12 s( 2.54%)p 2.46( 6.27%)d35.83( 91.18%) 96. (0.00001) RY*( 9) C 12 s( 0.93%)p 1.10( 1.02%)d99.99( 98.06%) 97. (0.00000) RY*(10) C 12 s( 95.56%)p 0.03( 2.61%)d 0.02( 1.83%) 98. (0.00058) RY*( 1) H 13 s( 99.79%)p 0.00( 0.21%) 0.0001 0.9990 -0.0331 0.0222 -0.0226 99. (0.00006) RY*( 2) H 13 s( 0.05%)p99.99( 99.95%) 100. (0.00005) RY*( 3) H 13 s( 0.01%)p 1.00( 99.99%) 101. (0.00000) RY*( 4) H 13 s( 0.20%)p99.99( 99.80%) 102. (0.00058) RY*( 1) H 14 s( 99.70%)p 0.00( 0.30%) 0.0001 0.9985 0.0159 0.0521 0.0030 103. (0.00005) RY*( 2) H 14 s( 0.01%)p99.99( 99.99%) 104. (0.00005) RY*( 3) H 14 s( 0.12%)p99.99( 99.88%) 105. (0.00000) RY*( 4) H 14 s( 0.22%)p99.99( 99.78%) 106. (0.00055) RY*( 1) H 15 s( 99.73%)p 0.00( 0.27%) 0.0004 0.9987 0.0254 0.0161 -0.0423 107. (0.00005) RY*( 2) H 15 s( 0.03%)p99.99( 99.97%) 108. (0.00005) RY*( 3) H 15 s( 0.04%)p99.99( 99.96%) 109. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 110. (0.00128) RY*( 1) N 16 s( 52.75%)p 0.85( 45.00%)d 0.04( 2.25%) 0.0000 0.0011 0.7243 -0.0537 0.0020 0.4147 0.0022 -0.4072 -0.0061 -0.3349 0.0051 -0.1304 -0.0572 -0.0456 0.0119 111. (0.00086) RY*( 2) N 16 s( 19.07%)p 3.21( 61.18%)d 1.04( 19.75%) 0.0000 0.0005 0.4313 0.0679 -0.0013 0.0664 0.0056 0.7643 -0.0044 0.1524 0.3008 -0.2723 0.1183 0.1157 0.0741 112. (0.00068) RY*( 3) N 16 s( 5.75%)p 0.81( 4.68%)d15.57( 89.57%) 0.0000 0.0004 0.2380 0.0295 -0.0030 -0.1021 0.0022 0.1891 -0.0018 -0.0253 -0.4418 0.4947 -0.3904 0.4305 0.3434 113. (0.00065) RY*( 4) N 16 s( 0.90%)p 0.46( 0.41%)d99.99( 98.69%) 0.0000 0.0004 0.0908 0.0268 -0.0039 -0.0339 0.0057 -0.0494 0.0046 -0.0218 0.7041 0.6574 -0.1163 -0.0080 -0.2131 114. (0.00058) RY*( 5) N 16 s( 7.82%)p 0.77( 6.00%)d11.01( 86.17%) 0.0000 0.0014 0.2765 0.0422 -0.0094 -0.1797 -0.0142 0.0165 0.0071 0.1647 -0.3604 0.1728 0.3704 0.1577 -0.7348 115. (0.00055) RY*( 6) N 16 s( 1.30%)p 4.13( 5.36%)d72.05( 93.35%) 0.0000 0.0005 0.1138 0.0030 0.0124 0.1366 0.0008 0.0478 0.0145 0.1796 -0.1692 0.4092 0.5681 -0.4966 0.4099 116. (0.00042) RY*( 7) N 16 s( 3.10%)p 2.00( 6.20%)d29.24( 90.70%) 0.0000 0.0007 0.1460 0.0986 0.0110 -0.1014 -0.0114 0.1792 -0.0096 0.1387 -0.1824 0.0007 -0.5701 -0.7046 -0.2285 117. (0.00029) RY*( 8) N 16 s( 9.00%)p 8.90( 80.05%)d 1.22( 10.95%) 0.0000 0.0019 0.2938 0.0607 0.0038 -0.8611 0.0051 -0.1954 0.0010 -0.1442 0.1236 -0.1455 0.1119 -0.0827 0.2317 118. (0.00020) RY*( 9) N 16 s( 2.54%)p35.26( 89.49%)d 3.14( 7.97%) 0.0000 0.0044 0.1590 0.0084 -0.0028 0.0284 0.0042 -0.3636 -0.0029 0.8728 0.1064 -0.1138 -0.1325 0.1478 0.1267 119. (0.00001) RY*(10) N 16 s( 97.78%)p 0.02( 1.75%)d 0.00( 0.47%) 120. (0.00185) RY*( 1) O 17 s( 3.04%)p29.38( 89.28%)d 2.53( 7.69%) 0.0000 -0.0007 0.1715 -0.0313 -0.0030 -0.6653 0.0007 -0.1246 -0.0056 -0.6592 -0.1513 -0.0125 -0.1748 0.1524 -0.0046 121. (0.00125) RY*( 2) O 17 s( 8.32%)p10.48( 87.27%)d 0.53( 4.41%) 0.0000 -0.0045 0.2883 -0.0097 -0.0061 -0.5606 0.0010 -0.2488 0.0094 0.7045 -0.1491 0.0007 0.1263 0.0665 -0.0384 122. (0.00015) RY*( 3) O 17 s( 74.74%)p 0.26( 19.43%)d 0.08( 5.83%) 0.0000 0.0004 0.8605 0.0834 -0.0129 0.3829 -0.0002 -0.2042 0.0036 -0.0761 -0.0205 0.0206 -0.2317 -0.0606 -0.0088 123. (0.00006) RY*( 4) O 17 s( 5.16%)p16.44( 84.79%)d 1.95( 10.05%) 124. (0.00002) RY*( 5) O 17 s( 2.06%)p 0.16( 0.33%)d47.44( 97.61%) 125. (0.00000) RY*( 6) O 17 s( 2.36%)p 2.89( 6.81%)d38.54( 90.83%) 126. (0.00000) RY*( 7) O 17 s( 0.79%)p 2.03( 1.60%)d99.99( 97.61%) 127. (0.00000) RY*( 8) O 17 s( 5.71%)p 1.10( 6.31%)d15.40( 87.98%) 128. (0.00001) RY*( 9) O 17 s( 0.13%)p32.53( 4.19%)d99.99( 95.69%) 129. (0.00000) RY*(10) O 17 s( 97.69%)p 0.00( 0.35%)d 0.02( 1.96%) 130. (0.00123) RY*( 1) H 18 s( 54.78%)p 0.83( 45.22%) 0.0078 0.7401 -0.0416 0.0503 -0.6693 131. (0.00081) RY*( 2) H 18 s( 21.71%)p 3.61( 78.29%) 0.0094 0.4658 -0.6542 0.1763 0.5691 132. (0.00064) RY*( 3) H 18 s( 20.05%)p 3.99( 79.95%) 0.0038 0.4478 0.5229 -0.5926 0.4181 133. (0.00001) RY*( 4) H 18 s( 3.69%)p26.10( 96.31%) 134. (0.00661) BD*( 1) C 1 - H 2 ( 36.33%) 0.6027* C 1 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 0.5156 0.0034 -0.0004 0.3300 -0.0119 -0.7891 0.0017 0.0384 -0.0220 -0.0148 0.0018 -0.0047 -0.0120 -0.0109 ( 63.67%) -0.7980* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 -0.0079 0.0213 0.0020 135. (0.00477) BD*( 1) C 1 - H 3 ( 36.39%) 0.6032* C 1 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 -0.5146 -0.0029 0.0004 -0.2938 0.0131 -0.4262 0.0208 0.6826 0.0085 -0.0080 0.0110 0.0163 0.0032 -0.0069 ( 63.61%) -0.7976* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0061 0.0083 -0.0204 136. (0.00504) BD*( 1) C 1 - H 4 ( 36.87%) 0.6072* C 1 s( 26.15%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 0.5113 0.0036 -0.0005 -0.8583 0.0064 -0.0244 -0.0117 0.0012 -0.0235 -0.0009 -0.0034 -0.0004 0.0198 -0.0114 ( 63.13%) -0.7946* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0224 0.0024 0.0041 137. (0.01907) BD*( 1) C 1 - N 16 ( 65.94%) 0.8120* C 1 s( 20.82%)p 3.80( 79.02%)d 0.01( 0.16%) -0.0003 -0.4556 0.0238 -0.0025 -0.2584 -0.0114 -0.4395 -0.0193 -0.7272 -0.0305 -0.0101 -0.0164 -0.0281 0.0056 -0.0205 ( 34.06%) -0.5836* N 16 s( 25.48%)p 2.92( 74.49%)d 0.00( 0.03%) 0.0000 -0.5047 0.0036 -0.0001 0.2581 0.0005 0.4277 0.0006 0.7038 0.0019 -0.0043 -0.0078 -0.0122 0.0022 -0.0095 138. (0.02210) BD*( 1) C 5 - H 6 ( 37.08%) 0.6089* C 5 s( 27.90%)p 2.58( 72.04%)d 0.00( 0.06%) 0.0002 -0.5281 -0.0120 0.0000 -0.3001 0.0203 -0.4405 0.0302 -0.6595 -0.0062 -0.0096 -0.0116 -0.0189 0.0018 -0.0064 ( 62.92%) -0.7932* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0046 0.0066 0.0102 0.0199 139. (0.01893) BD*( 1) C 5 - H 7 ( 37.67%) 0.6137* C 5 s( 28.24%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 0.5312 0.0173 -0.0002 -0.8453 0.0140 -0.0028 -0.0020 -0.0390 0.0274 -0.0012 0.0055 0.0010 0.0217 -0.0117 ( 62.33%) -0.7895* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0034 0.0234 -0.0010 -0.0020 140. (0.08987) BD*( 1) C 5 - N 16 ( 67.28%) 0.8202* C 5 s( 20.28%)p 3.92( 79.54%)d 0.01( 0.18%) 0.0003 0.4502 -0.0135 -0.0006 0.3148 0.0026 0.3688 0.0130 -0.7482 -0.0180 0.0118 -0.0193 -0.0271 -0.0016 0.0230 ( 32.72%) -0.5720* N 16 s( 23.49%)p 3.26( 76.48%)d 0.00( 0.03%) 0.0000 0.4846 0.0026 0.0002 -0.2903 0.0023 -0.4207 0.0015 0.7096 -0.0034 0.0052 -0.0084 -0.0118 -0.0016 0.0086 141. (0.00725) BD*( 1) C 5 - O 17 ( 66.10%) 0.8130* C 5 s( 23.71%)p 3.21( 76.05%)d 0.01( 0.24%) 0.0000 0.4843 -0.0507 0.0000 0.3059 0.0204 -0.8147 -0.0460 0.0170 0.0193 -0.0276 0.0003 0.0013 -0.0317 -0.0258 ( 33.90%) -0.5822* O 17 s( 32.27%)p 2.10( 67.65%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 -0.3342 0.0015 0.7499 0.0081 -0.0477 0.0032 -0.0211 0.0064 -0.0071 -0.0049 -0.0153 142. (0.00457) BD*( 1) C 8 - H 9 ( 36.68%) 0.6056* C 8 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 -0.5146 -0.0026 0.0004 -0.2701 -0.0221 -0.3661 0.0056 0.7260 -0.0130 -0.0038 0.0074 0.0151 0.0032 -0.0147 ( 63.32%) -0.7958* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0112 0.0092 -0.0177 143. (0.00475) BD*( 1) C 8 - H 10 ( 36.70%) 0.6058* C 8 s( 26.21%)p 2.81( 73.74%)d 0.00( 0.05%) 0.0000 -0.5120 -0.0034 0.0004 -0.2243 -0.0239 -0.4687 0.0069 -0.6831 0.0110 -0.0037 -0.0051 -0.0180 0.0061 -0.0114 ( 63.30%) -0.7956* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0104 0.0114 0.0170 144. (0.00646) BD*( 1) C 8 - H 11 ( 35.78%) 0.5982* C 8 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0037 -0.0003 0.2835 0.0198 -0.8029 0.0154 0.0686 0.0005 -0.0088 0.0007 -0.0029 -0.0173 -0.0105 ( 64.22%) -0.8014* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 -0.0103 0.0206 -0.0029 145. (0.01841) BD*( 1) C 8 - N 16 ( 66.41%) 0.8149* C 8 s( 20.43%)p 3.89( 79.41%)d 0.01( 0.16%) 0.0003 0.4513 -0.0237 0.0025 -0.8895 -0.0377 -0.0263 -0.0001 -0.0261 -0.0028 0.0019 0.0021 -0.0001 0.0351 -0.0201 ( 33.59%) -0.5796* N 16 s( 25.41%)p 2.93( 74.56%)d 0.00( 0.03%) 0.0000 0.5041 -0.0022 0.0001 0.8625 0.0006 0.0302 0.0005 0.0267 -0.0006 0.0016 0.0004 0.0000 0.0150 -0.0089 146. (0.00514) BD*( 1) C 12 - H 13 ( 36.65%) 0.6054* C 12 s( 26.27%)p 2.80( 73.68%)d 0.00( 0.05%) 0.0000 0.5125 0.0036 -0.0004 -0.8550 0.0046 -0.0600 0.0263 -0.0381 -0.0004 0.0066 0.0017 0.0002 0.0190 -0.0110 ( 63.35%) -0.7959* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0228 -0.0030 0.0013 147. (0.00520) BD*( 1) C 12 - H 14 ( 36.53%) 0.6044* C 12 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 -0.5129 -0.0036 0.0004 -0.2484 0.0136 -0.3883 -0.0186 -0.7233 0.0134 -0.0053 -0.0112 -0.0127 0.0004 -0.0145 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 0.0047 0.0141 0.0176 148. (0.00456) BD*( 1) C 12 - H 15 ( 36.31%) 0.6025* C 12 s( 26.46%)p 2.78( 73.49%)d 0.00( 0.05%) 0.0000 -0.5144 -0.0028 0.0004 -0.3110 0.0152 -0.4039 -0.0161 0.6888 -0.0130 -0.0065 0.0129 0.0126 -0.0005 -0.0118 ( 63.69%) -0.7981* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0062 0.0140 -0.0171 149. (0.01703) BD*( 1) C 12 - N 16 ( 65.93%) 0.8120* C 12 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) 0.0003 0.4575 -0.0232 0.0025 0.3302 0.0153 -0.8234 -0.0340 0.0060 -0.0016 -0.0240 -0.0002 -0.0006 -0.0254 -0.0199 ( 34.07%) -0.5837* N 16 s( 25.63%)p 2.90( 74.34%)d 0.00( 0.03%) 0.0000 0.5062 -0.0026 0.0000 -0.3236 0.0003 0.7992 0.0022 -0.0041 -0.0016 -0.0111 0.0001 -0.0006 -0.0114 -0.0090 150. (0.00586) BD*( 1) O 17 - H 18 ( 23.74%) 0.4872* O 17 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) 0.0002 -0.4698 0.0156 -0.0014 0.5775 -0.0046 0.6271 0.0337 0.2243 0.0003 -0.0129 -0.0141 -0.0064 -0.0154 0.0097 ( 76.26%) -0.8733* H 18 s( 99.77%)p 0.00( 0.23%) -0.9989 0.0032 -0.0296 -0.0364 -0.0090 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 ======================================================================================== 5. BD ( 1) C 5 - H 6 40.0 58.2 36.7 55.7 3.6 -- -- -- 6. BD ( 1) C 5 - H 7 92.4 177.5 90.8 180.3 3.3 -- -- -- 7. BD ( 1) C 5 - N 16 144.9 54.9 147.1 50.3 3.4 -- -- -- 8. BD ( 1) C 5 - O 17 87.2 292.1 87.7 290.8 1.5 93.1 113.7 1.6 17. BD ( 1) O 17 - H 18 104.8 225.2 104.4 229.1 3.8 -- -- -- 24. LP ( 1) O 17 -- -- 70.4 342.9 -- -- -- -- 25. LP ( 2) O 17 -- -- 160.4 10.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /149. BD*( 1) C 12 - N 16 2.76 0.78 0.042 2. BD ( 1) C 1 - H 3 /140. BD*( 1) C 5 - N 16 2.70 0.73 0.040 3. BD ( 1) C 1 - H 4 /145. BD*( 1) C 8 - N 16 2.65 0.78 0.041 4. BD ( 1) C 1 - N 16 / 50. RY*( 3) C 5 1.13 1.69 0.039 4. BD ( 1) C 1 - N 16 / 67. RY*( 2) C 8 0.92 1.59 0.034 4. BD ( 1) C 1 - N 16 / 88. RY*( 1) C 12 1.08 1.61 0.037 4. BD ( 1) C 1 - N 16 /138. BD*( 1) C 5 - H 6 0.64 1.18 0.025 4. BD ( 1) C 1 - N 16 /143. BD*( 1) C 8 - H 10 1.05 1.19 0.032 4. BD ( 1) C 1 - N 16 /145. BD*( 1) C 8 - N 16 0.67 0.98 0.023 4. BD ( 1) C 1 - N 16 /147. BD*( 1) C 12 - H 14 1.11 1.18 0.032 4. BD ( 1) C 1 - N 16 /149. BD*( 1) C 12 - N 16 0.65 0.98 0.023 5. BD ( 1) C 5 - H 6 /120. RY*( 1) O 17 1.02 1.73 0.038 5. BD ( 1) C 5 - H 6 /137. BD*( 1) C 1 - N 16 2.59 0.79 0.040 5. BD ( 1) C 5 - H 6 /150. BD*( 1) O 17 - H 18 2.21 1.01 0.042 6. BD ( 1) C 5 - H 7 /120. RY*( 1) O 17 0.51 1.74 0.027 6. BD ( 1) C 5 - H 7 /145. BD*( 1) C 8 - N 16 2.32 0.80 0.039 7. BD ( 1) C 5 - N 16 / 26. RY*( 1) C 1 1.16 1.51 0.038 7. BD ( 1) C 5 - N 16 / 66. RY*( 1) C 8 1.22 1.54 0.039 7. BD ( 1) C 5 - N 16 / 89. RY*( 2) C 12 1.29 1.57 0.040 7. BD ( 1) C 5 - N 16 /121. RY*( 2) O 17 0.54 1.80 0.028 7. BD ( 1) C 5 - N 16 /135. BD*( 1) C 1 - H 3 1.23 1.16 0.034 7. BD ( 1) C 5 - N 16 /137. BD*( 1) C 1 - N 16 0.55 0.95 0.020 7. BD ( 1) C 5 - N 16 /142. BD*( 1) C 8 - H 9 1.19 1.16 0.033 7. BD ( 1) C 5 - N 16 /145. BD*( 1) C 8 - N 16 0.57 0.95 0.021 7. BD ( 1) C 5 - N 16 /148. BD*( 1) C 12 - H 15 1.18 1.16 0.033 7. BD ( 1) C 5 - N 16 /149. BD*( 1) C 12 - N 16 0.50 0.95 0.019 8. BD ( 1) C 5 - O 17 /149. BD*( 1) C 12 - N 16 0.97 1.14 0.030 9. BD ( 1) C 8 - H 9 /140. BD*( 1) C 5 - N 16 2.62 0.72 0.040 10. BD ( 1) C 8 - H 10 /137. BD*( 1) C 1 - N 16 2.67 0.77 0.041 11. BD ( 1) C 8 - H 11 /149. BD*( 1) C 12 - N 16 2.75 0.77 0.041 12. BD ( 1) C 8 - N 16 / 27. RY*( 2) C 1 0.93 1.60 0.034 12. BD ( 1) C 8 - N 16 / 48. RY*( 1) C 5 0.77 1.78 0.033 12. BD ( 1) C 8 - N 16 / 88. RY*( 1) C 12 0.83 1.60 0.033 12. BD ( 1) C 8 - N 16 /136. BD*( 1) C 1 - H 4 1.15 1.17 0.033 12. BD ( 1) C 8 - N 16 /137. BD*( 1) C 1 - N 16 0.67 0.97 0.023 12. BD ( 1) C 8 - N 16 /139. BD*( 1) C 5 - H 7 0.77 1.16 0.027 12. BD ( 1) C 8 - N 16 /146. BD*( 1) C 12 - H 13 1.14 1.18 0.033 12. BD ( 1) C 8 - N 16 /149. BD*( 1) C 12 - N 16 0.66 0.97 0.023 13. BD ( 1) C 12 - H 13 /145. BD*( 1) C 8 - N 16 2.69 0.78 0.041 14. BD ( 1) C 12 - H 14 /137. BD*( 1) C 1 - N 16 2.73 0.78 0.041 15. BD ( 1) C 12 - H 15 /140. BD*( 1) C 5 - N 16 2.59 0.73 0.040 16. BD ( 1) C 12 - N 16 / 27. RY*( 2) C 1 0.99 1.60 0.036 16. BD ( 1) C 12 - N 16 / 67. RY*( 2) C 8 1.00 1.59 0.036 16. BD ( 1) C 12 - N 16 /134. BD*( 1) C 1 - H 2 1.10 1.19 0.032 16. BD ( 1) C 12 - N 16 /137. BD*( 1) C 1 - N 16 0.68 0.98 0.023 16. BD ( 1) C 12 - N 16 /141. BD*( 1) C 5 - O 17 1.68 1.06 0.038 16. BD ( 1) C 12 - N 16 /144. BD*( 1) C 8 - H 11 1.01 1.21 0.031 16. BD ( 1) C 12 - N 16 /145. BD*( 1) C 8 - N 16 0.68 0.98 0.023 17. BD ( 1) O 17 - H 18 / 48. RY*( 1) C 5 0.95 1.79 0.037 17. BD ( 1) O 17 - H 18 / 49. RY*( 2) C 5 0.87 1.92 0.036 17. BD ( 1) O 17 - H 18 /138. BD*( 1) C 5 - H 6 1.85 1.18 0.042 17. BD ( 1) O 17 - H 18 /139. BD*( 1) C 5 - H 7 0.63 1.17 0.024 17. BD ( 1) O 17 - H 18 /140. BD*( 1) C 5 - N 16 0.52 0.93 0.020 18. CR ( 1) C 1 / 36. RY*( 1) H 2 0.57 10.79 0.070 18. CR ( 1) C 1 / 40. RY*( 1) H 3 0.54 10.76 0.068 18. CR ( 1) C 1 / 44. RY*( 1) H 4 0.51 10.76 0.066 19. CR ( 1) C 5 /118. RY*( 9) N 16 0.54 11.21 0.069 19. CR ( 1) C 5 /141. BD*( 1) C 5 - O 17 0.52 10.51 0.066 19. CR ( 1) C 5 /150. BD*( 1) O 17 - H 18 0.54 10.65 0.067 20. CR ( 1) C 8 / 76. RY*( 1) H 9 0.52 10.76 0.067 20. CR ( 1) C 8 / 80. RY*( 1) H 10 0.52 10.76 0.067 20. CR ( 1) C 8 / 84. RY*( 1) H 11 0.61 10.80 0.073 20. CR ( 1) C 8 /117. RY*( 8) N 16 0.78 11.24 0.084 21. CR ( 1) C 12 / 98. RY*( 1) H 13 0.52 10.76 0.067 21. CR ( 1) C 12 /102. RY*( 1) H 14 0.53 10.77 0.068 21. CR ( 1) C 12 /106. RY*( 1) H 15 0.54 10.76 0.068 22. CR ( 1) N 16 / 28. RY*( 3) C 1 0.89 15.31 0.104 22. CR ( 1) N 16 / 68. RY*( 3) C 8 0.85 15.33 0.102 22. CR ( 1) N 16 / 90. RY*( 3) C 12 0.78 15.38 0.098 23. CR ( 1) O 17 / 48. RY*( 1) C 5 0.88 20.04 0.119 23. CR ( 1) O 17 / 49. RY*( 2) C 5 0.59 20.18 0.098 23. CR ( 1) O 17 / 50. RY*( 3) C 5 0.91 19.94 0.121 24. LP ( 1) O 17 / 48. RY*( 1) C 5 0.88 1.64 0.034 24. LP ( 1) O 17 / 49. RY*( 2) C 5 0.67 1.78 0.031 24. LP ( 1) O 17 / 50. RY*( 3) C 5 0.71 1.54 0.030 24. LP ( 1) O 17 / 51. RY*( 4) C 5 0.73 2.45 0.038 24. LP ( 1) O 17 /132. RY*( 3) H 18 0.62 2.60 0.036 24. LP ( 1) O 17 /138. BD*( 1) C 5 - H 6 1.21 1.04 0.032 24. LP ( 1) O 17 /139. BD*( 1) C 5 - H 7 3.98 1.02 0.057 25. LP ( 2) O 17 / 48. RY*( 1) C 5 0.70 1.37 0.028 25. LP ( 2) O 17 / 49. RY*( 2) C 5 0.70 1.50 0.030 25. LP ( 2) O 17 / 53. RY*( 6) C 5 0.97 1.84 0.039 25. LP ( 2) O 17 /130. RY*( 1) H 18 1.00 1.77 0.039 25. LP ( 2) O 17 /131. RY*( 2) H 18 1.02 2.32 0.045 25. LP ( 2) O 17 /138. BD*( 1) C 5 - H 6 2.99 0.77 0.044 25. LP ( 2) O 17 /139. BD*( 1) C 5 - H 7 0.82 0.75 0.023 25. LP ( 2) O 17 /140. BD*( 1) C 5 - N 16 18.92 0.51 0.088 25. LP ( 2) O 17 /149. BD*( 1) C 12 - N 16 0.58 0.56 0.016 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) C 1 - H 2 1.99098 -0.70873 149(v) 2. BD ( 1) C 1 - H 3 1.99045 -0.70832 140(v) 3. BD ( 1) C 1 - H 4 1.99112 -0.71044 145(v) 4. BD ( 1) C 1 - N 16 1.98525 -0.90703 50(v),147(v),88(v),143(v) 67(v),145(g),149(g),138(v) 5. BD ( 1) C 5 - H 6 1.98441 -0.71930 137(v),150(v),120(v) 6. BD ( 1) C 5 - H 7 1.99024 -0.73186 145(v),120(v) 7. BD ( 1) C 5 - N 16 1.98196 -0.87696 89(v),135(v),66(v),142(v) 148(v),26(v),145(g),137(g) 121(v) 8. BD ( 1) C 5 - O 17 1.99697 -1.06951 149(v) 9. BD ( 1) C 8 - H 9 1.99048 -0.70347 140(v) 10. BD ( 1) C 8 - H 10 1.99083 -0.70254 137(v) 11. BD ( 1) C 8 - H 11 1.99057 -0.69942 149(v) 12. BD ( 1) C 8 - N 16 1.98442 -0.89986 136(v),146(v),27(v),88(v) 48(v),139(v),137(g),149(g) 13. BD ( 1) C 12 - H 13 1.99083 -0.71068 145(v) 14. BD ( 1) C 12 - H 14 1.99062 -0.71001 137(v) 15. BD ( 1) C 12 - H 15 1.99030 -0.70910 140(v) 16. BD ( 1) C 12 - N 16 1.98453 -0.90883 141(v),134(v),144(v),67(v) 27(v),137(g),145(g) 17. BD ( 1) O 17 - H 18 1.98889 -0.90661 138(v),48(v),49(v),139(v) 140(v) 18. CR ( 1) C 1 1.99946 -10.28732 36(v),40(v),44(v) 19. CR ( 1) C 5 1.99939 -10.36047 118(v),150(v),141(g) 20. CR ( 1) C 8 1.99946 -10.28090 117(v),84(v),76(v),80(v) 21. CR ( 1) C 12 1.99946 -10.28939 106(v),102(v),98(v) 22. CR ( 1) N 16 1.99949 -14.46990 28(v),68(v),90(v) 23. CR ( 1) O 17 1.99981 -19.16069 50(v),48(v),49(v) 24. LP ( 1) O 17 1.97912 -0.76067 139(v),138(v),48(v),51(v) 50(v),49(v),132(v) 25. LP ( 2) O 17 1.90263 -0.48928 140(v),138(v),131(v),130(v) 53(v),139(v),48(v),49(v) 149(r) 26. RY*( 1) C 1 0.00365 0.63227 27. RY*( 2) C 1 0.00306 0.69566 28. RY*( 3) C 1 0.00152 0.84221 29. RY*( 4) C 1 0.00035 0.93823 30. RY*( 5) C 1 0.00005 2.03227 31. RY*( 6) C 1 0.00001 2.09107 32. RY*( 7) C 1 0.00001 1.86720 33. RY*( 8) C 1 0.00002 2.24636 34. RY*( 9) C 1 0.00001 2.14660 35. RY*( 10) C 1 0.00000 3.71534 36. RY*( 1) H 2 0.00140 0.50169 37. RY*( 2) H 2 0.00005 2.16890 38. RY*( 3) H 2 0.00006 2.17600 39. RY*( 4) H 2 0.00000 2.75940 40. RY*( 1) H 3 0.00050 0.47123 41. RY*( 2) H 3 0.00006 2.17078 42. RY*( 3) H 3 0.00005 2.17063 43. RY*( 4) H 3 0.00000 2.77525 44. RY*( 1) H 4 0.00053 0.47111 45. RY*( 2) H 4 0.00006 2.16571 46. RY*( 3) H 4 0.00005 2.15270 47. RY*( 4) H 4 0.00001 2.78016 48. RY*( 1) C 5 0.00540 0.87859 49. RY*( 2) C 5 0.00514 1.01445 50. RY*( 3) C 5 0.00279 0.78149 51. RY*( 4) C 5 0.00163 1.69162 52. RY*( 5) C 5 0.00103 1.61754 53. RY*( 6) C 5 0.00064 1.34862 54. RY*( 7) C 5 0.00011 2.44938 55. RY*( 8) C 5 0.00001 1.99025 56. RY*( 9) C 5 0.00002 1.88005 57. RY*( 10) C 5 0.00000 3.38865 58. RY*( 1) H 6 0.00124 0.49083 59. RY*( 2) H 6 0.00006 2.17441 60. RY*( 3) H 6 0.00002 2.40947 61. RY*( 4) H 6 0.00003 2.60278 62. RY*( 1) H 7 0.00100 0.47100 63. RY*( 2) H 7 0.00008 2.13112 64. RY*( 3) H 7 0.00004 2.26073 65. RY*( 4) H 7 0.00001 2.76436 66. RY*( 1) C 8 0.00336 0.66775 67. RY*( 2) C 8 0.00310 0.68264 68. RY*( 3) C 8 0.00163 0.86381 69. RY*( 4) C 8 0.00031 0.96024 70. RY*( 5) C 8 0.00004 2.12395 71. RY*( 6) C 8 0.00002 1.90573 72. RY*( 7) C 8 0.00001 2.16784 73. RY*( 8) C 8 0.00002 1.93117 74. RY*( 9) C 8 0.00001 2.18349 75. RY*( 10) C 8 0.00000 3.79720 76. RY*( 1) H 9 0.00050 0.47663 77. RY*( 2) H 9 0.00005 2.15728 78. RY*( 3) H 9 0.00006 2.17976 79. RY*( 4) H 9 0.00000 2.78918 80. RY*( 1) H 10 0.00051 0.48217 81. RY*( 2) H 10 0.00005 2.16768 82. RY*( 3) H 10 0.00006 2.17974 83. RY*( 4) H 10 0.00000 2.78144 84. RY*( 1) H 11 0.00105 0.52386 85. RY*( 2) H 11 0.00007 2.19451 86. RY*( 3) H 11 0.00005 2.18573 87. RY*( 4) H 11 0.00001 2.75625 88. RY*( 1) C 12 0.00303 0.69890 89. RY*( 2) C 12 0.00297 0.69462 90. RY*( 3) C 12 0.00116 0.91491 91. RY*( 4) C 12 0.00027 0.85694 92. RY*( 5) C 12 0.00003 1.92726 93. RY*( 6) C 12 0.00001 2.12382 94. RY*( 7) C 12 0.00002 1.93282 95. RY*( 8) C 12 0.00001 2.06745 96. RY*( 9) C 12 0.00001 2.13011 97. RY*( 10) C 12 0.00000 3.86129 98. RY*( 1) H 13 0.00058 0.47416 99. RY*( 2) H 13 0.00006 2.17375 100. RY*( 3) H 13 0.00005 2.16322 101. RY*( 4) H 13 0.00000 2.76836 102. RY*( 1) H 14 0.00058 0.47827 103. RY*( 2) H 14 0.00005 2.16787 104. RY*( 3) H 14 0.00005 2.16926 105. RY*( 4) H 14 0.00000 2.76823 106. RY*( 1) H 15 0.00055 0.46952 107. RY*( 2) H 15 0.00005 2.17168 108. RY*( 3) H 15 0.00005 2.17267 109. RY*( 4) H 15 0.00000 2.77370 110. RY*( 1) N 16 0.00128 1.23562 111. RY*( 2) N 16 0.00086 1.22377 112. RY*( 3) N 16 0.00068 1.71459 113. RY*( 4) N 16 0.00065 1.78041 114. RY*( 5) N 16 0.00058 2.04282 115. RY*( 6) N 16 0.00055 2.11014 116. RY*( 7) N 16 0.00042 1.94818 117. RY*( 8) N 16 0.00029 0.96195 118. RY*( 9) N 16 0.00020 0.84605 119. RY*( 10) N 16 0.00001 3.81436 120. RY*( 1) O 17 0.00185 1.01043 121. RY*( 2) O 17 0.00125 0.92612 122. RY*( 3) O 17 0.00015 1.39458 123. RY*( 4) O 17 0.00006 1.01371 124. RY*( 5) O 17 0.00002 1.89498 125. RY*( 6) O 17 0.00000 2.34194 126. RY*( 7) O 17 0.00000 1.89988 127. RY*( 8) O 17 0.00000 1.91101 128. RY*( 9) O 17 0.00001 2.14070 129. RY*( 10) O 17 0.00000 3.54531 130. RY*( 1) H 18 0.00123 1.27931 131. RY*( 2) H 18 0.00081 1.83556 132. RY*( 3) H 18 0.00064 1.84151 133. RY*( 4) H 18 0.00001 2.71606 134. BD*( 1) C 1 - H 2 0.00661 0.28330 135. BD*( 1) C 1 - H 3 0.00477 0.28050 136. BD*( 1) C 1 - H 4 0.00504 0.27356 137. BD*( 1) C 1 - N 16 0.01907 0.07150 138. BD*( 1) C 5 - H 6 0.02210 0.27797 139. BD*( 1) C 5 - H 7 0.01893 0.26425 140. BD*( 1) C 5 - N 16 0.08987 0.01937 141. BD*( 1) C 5 - O 17 0.00725 0.14638 142. BD*( 1) C 8 - H 9 0.00457 0.28452 143. BD*( 1) C 8 - H 10 0.00475 0.28333 144. BD*( 1) C 8 - H 11 0.00646 0.29796 145. BD*( 1) C 8 - N 16 0.01841 0.07061 146. BD*( 1) C 12 - H 13 0.00514 0.27584 147. BD*( 1) C 12 - H 14 0.00520 0.27737 148. BD*( 1) C 12 - H 15 0.00456 0.28029 149. BD*( 1) C 12 - N 16 0.01703 0.07149 150. BD*( 1) O 17 - H 18 0.00586 0.28909 ------------------------------- Total Lewis 49.69164 ( 99.3833%) Valence non-Lewis 0.24562 ( 0.4912%) Rydberg non-Lewis 0.06274 ( 0.1255%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-281|SP|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|SC40 11|14-Oct-2013|0||# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connec tivity||Title Card Required||1,1|C,0,-0.442771,0.497803,0.061637|H,0,- 0.024844,-0.50736,0.091776|H,0,-0.077354,1.024465,-0.819991|H,0,-1.533 112,0.459431,0.0418|C,0,-0.513035,0.511557,2.562064|H,0,-0.142744,1.10 7744,3.399805|H,0,-1.60518,0.558813,2.515586|C,0,1.508575,1.290528,1.3 37585|H,0,1.871234,1.754753,0.420434|H,0,1.814525,1.881326,2.2017|H,0, 1.883899,0.272776,1.430036|C,0,-0.56262,2.635853,1.284864|H,0,-1.65092 7,2.583499,1.23339|H,0,-0.254817,3.150432,2.19597|H,0,-0.177278,3.1676 5,0.414675|N,0,0.000818,1.241475,1.291796|O,0,0.003391,-0.75958,2.6295 6|H,0,-0.655782,-1.422398,2.38302||Version=EM64W-G09RevD.01|HF=-289.39 47134|RMSD=7.532e-009|Dipole=-0.561127,0.4067699,-0.4746288|Quadrupole =-3.5839842,2.8885164,0.6954677,1.4646308,-2.7962593,5.4080351|PG=C01 [X(C4H12N1O1)]||@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 13:45:17 2013.