Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3928. 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 05-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\nl411\Desktop\Mini Project\Part 2\nl_mlc4_opt_631g_dp_pop. chk 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 -2.8131 1.26634 0.09253 H -3.19335 2.28912 0.08097 H -3.19234 0.70712 -0.76147 H -3.10965 0.77432 1.01891 C -0.7723 -0.11009 0.02189 C -0.75192 2.07084 1.18163 H 0.31747 -0.06962 0.02813 H -1.13216 -0.61948 0.91588 H -1.12178 -0.61547 -0.87688 H -1.02736 1.56292 2.1061 H 0.33451 2.11184 1.0944 H -1.1665 3.07976 1.17745 N -1.31095 1.29975 0.01787 C -0.86547 2.00036 -1.29426 H 0.22681 1.97262 -1.27277 H -1.22095 3.03249 -1.22 H -2.08425 1.75892 -2.79381 O -1.32833 1.3122 -2.3893 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.813097 1.266340 0.092530 2 1 0 -3.193351 2.289119 0.080973 3 1 0 -3.192340 0.707117 -0.761472 4 1 0 -3.109646 0.774319 1.018914 5 6 0 -0.772302 -0.110090 0.021889 6 6 0 -0.751916 2.070837 1.181628 7 1 0 0.317473 -0.069624 0.028131 8 1 0 -1.132162 -0.619478 0.915883 9 1 0 -1.121781 -0.615467 -0.876880 10 1 0 -1.027364 1.562919 2.106099 11 1 0 0.334509 2.111837 1.094405 12 1 0 -1.166502 3.079760 1.177449 13 7 0 -1.310950 1.299748 0.017873 14 6 0 -0.865475 2.000357 -1.294255 15 1 0 0.226814 1.972622 -1.272773 16 1 0 -1.220953 3.032492 -1.219998 17 1 0 -2.084255 1.758921 -2.793809 18 8 0 -1.328326 1.312200 -2.389298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091240 0.000000 3 H 1.088979 1.792329 0.000000 4 H 1.090051 1.783636 1.783572 0.000000 5 C 2.462599 3.408984 2.671716 2.690616 0.000000 6 C 2.466134 2.686948 3.404561 2.695612 2.470192 7 H 3.404323 4.229934 3.680433 3.665929 1.090543 8 H 2.657021 3.661353 2.969462 2.421513 1.090046 9 H 2.709521 3.693982 2.459626 3.078498 1.088728 10 H 2.707630 3.052868 3.693573 2.477854 2.684762 11 H 3.409698 3.674815 4.225657 3.695518 2.704122 12 H 2.678958 2.436285 3.673264 3.019271 3.415531 13 N 1.504373 2.127503 2.120900 2.124492 1.509238 14 C 2.501037 2.719125 2.714890 3.448220 2.488956 15 H 3.406457 3.691927 3.681514 4.221342 2.648031 16 H 2.716054 2.476990 3.082853 3.698545 3.408723 17 H 3.017417 3.126592 2.542546 4.069119 3.625270 18 O 2.892425 3.245755 2.547644 3.883082 2.854102 6 7 8 9 10 6 C 0.000000 7 H 2.656260 0.000000 8 H 2.730018 1.786585 0.000000 9 H 3.404480 1.785621 1.792798 0.000000 10 H 1.090183 2.965086 2.488062 3.694922 0.000000 11 H 1.090691 2.428168 3.105330 3.666733 1.783124 12 H 1.090791 3.666297 3.708632 4.228117 1.783972 13 N 1.503802 2.127685 2.126456 2.122361 2.123763 14 C 2.479488 2.726332 3.437930 2.661283 3.432196 15 H 2.644171 2.423084 3.654588 2.945105 3.627340 16 H 2.629179 3.680720 4.231637 3.665402 3.641434 17 H 4.204345 4.132217 4.508334 3.199796 5.016427 18 O 3.695848 3.234510 3.833286 2.458856 4.512432 11 12 13 14 15 11 H 0.000000 12 H 1.787961 0.000000 13 N 2.127426 2.129301 0.000000 14 C 2.675460 2.713863 1.552733 0.000000 15 H 2.373712 3.028312 2.117367 1.092852 0.000000 16 H 2.936584 2.398531 2.131391 1.094158 1.795032 17 H 4.592730 4.284598 2.952016 1.947403 2.774934 18 O 3.942160 3.983986 2.407267 1.373649 2.025154 16 17 18 16 H 0.000000 17 H 2.200944 0.000000 18 O 2.082834 0.966756 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): 4.5528835 2.6803252 2.6738134 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 284.9063808268 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) = -289.394702495 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.35128 -14.63753 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40421 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57241 -0.52930 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06157 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02504 -0.01877 -0.01199 Alpha virt. eigenvalues -- 0.00023 0.00604 0.01063 0.02306 0.03736 Alpha virt. eigenvalues -- 0.04670 0.07487 0.29046 0.29677 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33229 0.37271 0.42200 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53802 0.54799 0.56264 0.58434 Alpha virt. eigenvalues -- 0.59621 0.62400 0.64450 0.66458 0.66780 Alpha virt. eigenvalues -- 0.68394 0.69451 0.70826 0.72208 0.73161 Alpha virt. eigenvalues -- 0.74012 0.74218 0.75661 0.77513 0.78094 Alpha virt. eigenvalues -- 0.83376 0.89923 0.99086 1.03815 1.06077 Alpha virt. eigenvalues -- 1.19249 1.26023 1.26833 1.27808 1.30637 Alpha virt. eigenvalues -- 1.31473 1.42940 1.43199 1.55184 1.60223 Alpha virt. eigenvalues -- 1.60799 1.62961 1.63728 1.64976 1.65623 Alpha virt. eigenvalues -- 1.68972 1.69918 1.72329 1.82402 1.82523 Alpha virt. eigenvalues -- 1.83684 1.85773 1.86330 1.87873 1.89286 Alpha virt. eigenvalues -- 1.90825 1.91287 1.91720 1.93147 1.93499 Alpha virt. eigenvalues -- 2.05323 2.11108 2.11932 2.14374 2.20437 Alpha virt. eigenvalues -- 2.22420 2.23115 2.27104 2.39910 2.40658 Alpha virt. eigenvalues -- 2.41758 2.44845 2.45108 2.46128 2.47684 Alpha virt. eigenvalues -- 2.48938 2.50536 2.53003 2.63704 2.66908 Alpha virt. eigenvalues -- 2.68467 2.70203 2.73456 2.74438 2.74782 Alpha virt. eigenvalues -- 2.76837 2.81843 2.97622 3.03966 3.04954 Alpha virt. eigenvalues -- 3.06832 3.21018 3.22187 3.22354 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28285 3.31122 3.33350 3.79757 Alpha virt. eigenvalues -- 3.98781 4.31198 4.33470 4.34014 4.34734 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.35128 -14.63753 -10.47074 -10.41272 -10.41094 1 1 C 1S 0.00001 0.00000 -0.00018 -0.00276 0.99298 2 2S -0.00002 0.00000 -0.00045 -0.00055 0.04990 3 2PX 0.00005 0.00027 -0.00006 -0.00006 0.00087 4 2PY 0.00000 0.00001 -0.00009 -0.00007 0.00006 5 2PZ -0.00003 -0.00001 0.00014 -0.00010 -0.00004 6 3S 0.00021 -0.00024 0.00174 0.00165 -0.01582 7 3PX 0.00003 -0.00009 0.00070 0.00072 -0.00126 8 3PY -0.00004 -0.00001 0.00067 0.00076 -0.00001 9 3PZ 0.00000 0.00005 -0.00124 0.00101 0.00008 10 4XX 0.00003 0.00026 -0.00008 -0.00002 -0.00896 11 4YY 0.00003 0.00002 -0.00017 -0.00011 -0.00880 12 4ZZ 0.00005 0.00001 -0.00011 -0.00009 -0.00882 13 4XY 0.00000 0.00001 0.00003 0.00006 -0.00001 14 4XZ -0.00002 -0.00001 -0.00008 0.00008 0.00001 15 4YZ 0.00000 0.00000 -0.00003 0.00003 0.00000 16 2 H 1S -0.00003 -0.00001 -0.00017 -0.00015 -0.00006 17 2S 0.00006 -0.00004 -0.00045 -0.00050 0.00247 18 3PX 0.00001 -0.00005 -0.00005 -0.00005 0.00000 19 3PY 0.00000 0.00002 -0.00003 -0.00003 0.00019 20 3PZ -0.00001 0.00000 0.00009 -0.00007 -0.00001 21 3 H 1S 0.00002 -0.00002 -0.00016 0.00004 -0.00006 22 2S -0.00010 -0.00001 -0.00040 0.00061 0.00253 23 3PX -0.00001 -0.00005 -0.00003 0.00000 0.00001 24 3PY -0.00001 -0.00001 -0.00005 0.00001 -0.00009 25 3PZ -0.00001 -0.00001 0.00006 0.00002 -0.00014 26 4 H 1S -0.00003 -0.00002 0.00006 -0.00015 -0.00005 27 2S -0.00003 -0.00005 0.00065 -0.00039 0.00248 28 3PX 0.00000 -0.00005 0.00000 -0.00004 0.00002 29 3PY -0.00001 -0.00001 0.00002 -0.00006 -0.00008 30 3PZ 0.00001 0.00002 -0.00003 -0.00006 0.00015 31 5 C 1S -0.00001 0.00000 -0.00017 -0.00064 -0.00075 32 2S -0.00005 -0.00001 -0.00046 -0.00044 -0.00042 33 2PX 0.00000 -0.00009 -0.00006 -0.00005 0.00014 34 2PY 0.00001 0.00025 -0.00010 -0.00008 0.00001 35 2PZ -0.00005 0.00000 0.00013 -0.00010 -0.00001 36 3S 0.00028 -0.00025 0.00171 0.00155 0.00153 37 3PX -0.00016 0.00002 0.00045 0.00043 -0.00142 38 3PY -0.00029 -0.00009 0.00094 0.00090 0.00006 39 3PZ -0.00015 0.00006 -0.00121 0.00104 0.00003 40 4XX 0.00001 0.00005 -0.00017 -0.00014 0.00000 41 4YY -0.00003 0.00024 -0.00006 -0.00002 -0.00011 42 4ZZ 0.00005 0.00001 -0.00010 -0.00011 -0.00013 43 4XY 0.00001 -0.00010 -0.00001 0.00001 -0.00009 44 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00001 45 4YZ -0.00002 0.00001 -0.00009 0.00009 0.00000 46 6 C 1S 0.00001 -0.00001 -0.00014 0.99299 0.00259 47 2S 0.00007 -0.00002 -0.00035 0.04990 -0.00028 48 2PX 0.00001 -0.00010 -0.00003 -0.00032 0.00013 49 2PY 0.00004 -0.00014 -0.00005 -0.00042 0.00000 50 2PZ 0.00000 -0.00022 0.00011 -0.00070 -0.00001 51 3S -0.00044 -0.00008 0.00137 -0.01581 0.00157 52 3PX -0.00004 0.00000 0.00028 0.00044 -0.00141 53 3PY -0.00004 0.00001 0.00051 0.00058 -0.00010 54 3PZ 0.00037 0.00002 -0.00102 0.00111 -0.00013 55 4XX 0.00003 0.00005 -0.00013 -0.00883 -0.00004 56 4YY 0.00001 0.00008 -0.00013 -0.00884 -0.00016 57 4ZZ -0.00002 0.00016 0.00001 -0.00890 -0.00015 58 4XY 0.00001 0.00006 0.00001 -0.00003 0.00005 59 4XZ 0.00000 0.00009 -0.00001 -0.00005 0.00007 60 4YZ -0.00002 0.00012 -0.00002 -0.00007 0.00002 61 7 H 1S -0.00001 -0.00001 -0.00017 -0.00017 0.00006 62 2S 0.00014 -0.00003 -0.00055 -0.00043 0.00057 63 3PX -0.00001 0.00003 0.00000 -0.00001 -0.00002 64 3PY 0.00002 -0.00004 -0.00006 -0.00004 -0.00001 65 3PZ -0.00001 0.00000 0.00009 -0.00006 0.00000 66 8 H 1S -0.00004 -0.00002 0.00006 -0.00013 -0.00015 67 2S -0.00007 -0.00005 0.00067 -0.00041 -0.00045 68 3PX 0.00000 0.00001 0.00001 -0.00004 0.00007 69 3PY 0.00000 -0.00005 0.00001 -0.00006 0.00000 70 3PZ 0.00002 0.00001 -0.00003 -0.00006 0.00002 71 9 H 1S 0.00008 -0.00002 -0.00016 0.00004 -0.00013 72 2S -0.00063 0.00000 -0.00036 0.00062 -0.00052 73 3PX -0.00001 0.00001 -0.00004 0.00001 0.00009 74 3PY -0.00006 -0.00005 -0.00003 0.00000 -0.00002 75 3PZ -0.00002 -0.00001 0.00005 0.00002 -0.00002 76 10 H 1S -0.00001 -0.00003 0.00004 -0.00006 -0.00014 77 2S -0.00011 -0.00004 0.00049 0.00239 -0.00040 78 3PX 0.00000 0.00001 0.00000 -0.00008 0.00009 79 3PY -0.00001 0.00002 0.00000 -0.00013 0.00000 80 3PZ 0.00000 0.00005 -0.00002 0.00010 0.00001 81 11 H 1S 0.00004 -0.00003 -0.00011 -0.00004 0.00004 82 2S 0.00005 -0.00003 -0.00047 0.00248 0.00056 83 3PX 0.00000 0.00003 0.00001 0.00017 -0.00002 84 3PY 0.00001 0.00003 -0.00003 -0.00003 0.00000 85 3PZ -0.00001 0.00004 0.00006 -0.00007 0.00001 86 12 H 1S 0.00005 -0.00003 -0.00011 -0.00005 -0.00016 87 2S 0.00002 -0.00004 -0.00049 0.00250 -0.00043 88 3PX 0.00001 0.00001 -0.00003 -0.00010 0.00008 89 3PY 0.00000 0.00004 -0.00001 0.00015 0.00002 90 3PZ -0.00001 0.00004 0.00007 -0.00006 -0.00001 91 13 N 1S 0.00000 0.99271 -0.00006 -0.00004 -0.00003 92 2S 0.00002 0.03469 0.00007 0.00023 0.00027 93 2PX -0.00006 -0.00003 0.00000 0.00000 -0.00001 94 2PY 0.00000 -0.00002 0.00001 0.00001 0.00001 95 2PZ -0.00005 0.00011 -0.00004 0.00001 0.00000 96 3S 0.00036 0.00355 0.00141 0.00064 0.00046 97 3PX 0.00045 -0.00002 0.00046 0.00025 -0.00059 98 3PY 0.00002 -0.00005 0.00060 0.00031 -0.00011 99 3PZ 0.00019 -0.00009 -0.00099 0.00038 0.00014 100 4XX 0.00001 -0.00836 -0.00010 -0.00004 -0.00042 101 4YY 0.00002 -0.00836 -0.00012 -0.00010 0.00004 102 4ZZ -0.00006 -0.00837 -0.00023 -0.00024 0.00002 103 4XY -0.00001 0.00000 -0.00002 -0.00010 -0.00002 104 4XZ -0.00001 0.00000 0.00008 -0.00015 0.00003 105 4YZ 0.00001 0.00000 0.00013 -0.00021 0.00000 106 14 C 1S 0.00000 -0.00002 0.99312 0.00000 -0.00001 107 2S 0.00032 -0.00012 0.04924 -0.00033 -0.00045 108 2PX -0.00005 -0.00007 -0.00057 -0.00002 0.00015 109 2PY -0.00021 -0.00011 -0.00076 -0.00003 -0.00002 110 2PZ -0.00029 0.00017 0.00013 -0.00006 -0.00004 111 3S -0.00186 0.00013 -0.01612 0.00088 0.00204 112 3PX 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0.00000 0.00000 131 17 H 1S 0.00000 0.00080 0.00000 0.00000 0.00000 132 2S 0.00063 0.00401 0.00001 0.00000 -0.00001 133 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 136 18 O 1S 0.00000 0.00014 0.00000 0.00000 0.00000 137 2S -0.00008 -0.00217 0.00000 0.00000 0.00000 138 2PX -0.00028 -0.00540 0.00000 0.00000 0.00001 139 2PY -0.00001 0.00004 0.00000 0.00000 0.00000 140 2PZ 0.00002 0.00085 0.00000 0.00000 0.00000 141 3S -0.00254 -0.01086 -0.00004 0.00001 0.00003 142 3PX -0.00577 -0.01987 -0.00002 0.00001 0.00010 143 3PY 0.00001 0.00026 0.00004 -0.00001 0.00002 144 3PZ 0.00120 0.00564 0.00007 0.00002 0.00001 145 4XX 0.00012 0.00085 0.00000 0.00000 0.00000 146 4YY -0.00001 -0.00014 0.00000 0.00000 0.00000 147 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 148 4XY 0.00000 -0.00009 0.00000 0.00000 0.00000 149 4XZ 0.00008 0.00006 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 16 H 1S 0.22110 127 2S 0.10260 0.12929 128 3PX 0.00000 0.00000 0.00014 129 3PY 0.00000 0.00000 0.00000 0.00048 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 131 17 H 1S -0.00007 -0.00255 0.00000 0.00000 0.00000 132 2S -0.00148 -0.00694 -0.00001 -0.00002 0.00000 133 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 134 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 135 3PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 136 18 O 1S 0.00000 -0.00009 0.00000 0.00000 0.00000 137 2S -0.00001 0.00099 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00011 0.00000 0.00000 0.00000 139 2PY -0.00025 -0.00549 0.00000 0.00000 0.00001 140 2PZ -0.00005 -0.00131 0.00000 0.00000 0.00000 141 3S 0.00072 0.01224 0.00000 0.00000 -0.00003 142 3PX 0.00010 0.00046 -0.00001 0.00001 0.00000 143 3PY -0.00579 -0.02099 0.00000 0.00002 0.00015 144 3PZ -0.00097 -0.00415 0.00000 0.00003 0.00004 145 4XX -0.00001 -0.00028 0.00000 0.00000 0.00000 146 4YY 0.00001 -0.00036 0.00000 0.00000 0.00000 147 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00004 -0.00003 0.00000 0.00001 0.00000 131 132 133 134 135 131 17 H 1S 0.20486 132 2S 0.05972 0.04941 133 3PX 0.00000 0.00000 0.00147 134 3PY 0.00000 0.00000 0.00000 0.00093 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00091 136 18 O 1S -0.00140 0.00037 -0.00034 -0.00014 -0.00008 137 2S 0.02282 -0.00623 0.00450 0.00182 0.00093 138 2PX 0.05562 0.01531 0.00038 0.00285 0.00310 139 2PY 0.02087 0.00565 0.00306 0.00038 0.00062 140 2PZ 0.01436 0.00351 0.00277 0.00044 0.00062 141 3S 0.01751 -0.03457 0.00302 0.00194 0.00031 142 3PX 0.05858 0.02734 0.00005 0.00120 0.00149 143 3PY 0.02707 0.01219 0.00148 0.00171 0.00023 144 3PZ 0.01036 0.00393 0.00121 -0.00001 0.00197 145 4XX 0.00249 0.00200 -0.00001 0.00008 0.00005 146 4YY 0.00149 0.00160 0.00020 0.00007 0.00000 147 4ZZ -0.00149 -0.00121 -0.00015 -0.00003 -0.00002 148 4XY 0.00300 0.00029 0.00006 -0.00004 0.00014 149 4XZ -0.00005 -0.00002 0.00007 -0.00001 0.00006 150 4YZ 0.00017 0.00002 0.00003 -0.00002 0.00005 136 137 138 139 140 136 18 O 1S 2.07482 137 2S -0.04100 0.49913 138 2PX 0.00000 0.00000 0.67598 139 2PY 0.00000 0.00000 0.00000 0.71644 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.63586 141 3S -0.03922 0.42872 0.00000 0.00000 0.00000 142 3PX 0.00000 0.00000 0.20681 0.00000 0.00000 143 3PY 0.00000 0.00000 0.00000 0.23280 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.19226 145 4XX -0.00043 -0.00381 0.00000 0.00000 0.00000 146 4YY -0.00036 -0.00595 0.00000 0.00000 0.00000 147 4ZZ -0.00052 -0.00070 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 3S 0.71559 142 3PX 0.00000 0.26072 143 3PY 0.00000 0.00000 0.30328 144 3PZ 0.00000 0.00000 0.00000 0.24361 145 4XX -0.00595 0.00000 0.00000 0.00000 0.00082 146 4YY -0.01628 0.00000 0.00000 0.00000 0.00000 147 4ZZ -0.00161 0.00000 0.00000 0.00000 -0.00001 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 4YY 0.00294 147 4ZZ -0.00011 0.00103 148 4XY 0.00000 0.00000 0.00120 149 4XZ 0.00000 0.00000 0.00000 0.00076 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69352 3 2PX 0.56589 4 2PY 0.76238 5 2PZ 0.76638 6 3S 0.60598 7 3PX 0.11749 8 3PY 0.34569 9 3PZ 0.35955 10 4XX -0.00100 11 4YY -0.00861 12 4ZZ -0.00843 13 4XY 0.00590 14 4XZ 0.00539 15 4YZ 0.00641 16 2 H 1S 0.52685 17 2S 0.29059 18 3PX 0.00248 19 3PY 0.00703 20 3PZ 0.00231 21 3 H 1S 0.52467 22 2S 0.28120 23 3PX 0.00239 24 3PY 0.00382 25 3PZ 0.00584 26 4 H 1S 0.52475 27 2S 0.27897 28 3PX 0.00211 29 3PY 0.00344 30 3PZ 0.00632 31 5 C 1S 1.99208 32 2S 0.69437 33 2PX 0.73696 34 2PY 0.58442 35 2PZ 0.77152 36 3S 0.60795 37 3PX 0.31724 38 3PY 0.14571 39 3PZ 0.35328 40 4XX -0.00674 41 4YY -0.00405 42 4ZZ -0.00822 43 4XY 0.00678 44 4XZ 0.00344 45 4YZ 0.00812 46 6 C 1S 1.99207 47 2S 0.69367 48 2PX 0.73756 49 2PY 0.71220 50 2PZ 0.64533 51 3S 0.60574 52 3PX 0.31729 53 3PY 0.28652 54 3PZ 0.20960 55 4XX -0.00685 56 4YY -0.00817 57 4ZZ -0.00585 58 4XY 0.00513 59 4XZ 0.00548 60 4YZ 0.00991 61 7 H 1S 0.52651 62 2S 0.28605 63 3PX 0.00809 64 3PY 0.00145 65 3PZ 0.00233 66 8 H 1S 0.52614 67 2S 0.28511 68 3PX 0.00264 69 3PY 0.00325 70 3PZ 0.00598 71 9 H 1S 0.52185 72 2S 0.26506 73 3PX 0.00258 74 3PY 0.00305 75 3PZ 0.00658 76 10 H 1S 0.52452 77 2S 0.27956 78 3PX 0.00242 79 3PY 0.00300 80 3PZ 0.00649 81 11 H 1S 0.52561 82 2S 0.28172 83 3PX 0.00808 84 3PY 0.00207 85 3PZ 0.00176 86 12 H 1S 0.52618 87 2S 0.28457 88 3PX 0.00279 89 3PY 0.00731 90 3PZ 0.00179 91 13 N 1S 1.99181 92 2S 0.78156 93 2PX 0.81903 94 2PY 0.82319 95 2PZ 0.82655 96 3S 0.89035 97 3PX 0.41475 98 3PY 0.42269 99 3PZ 0.41277 100 4XX -0.00218 101 4YY -0.00328 102 4ZZ -0.00361 103 4XY 0.00949 104 4XZ 0.00908 105 4YZ 0.01072 106 14 C 1S 1.99218 107 2S 0.70329 108 2PX 0.75116 109 2PY 0.69509 110 2PZ 0.56136 111 3S 0.48660 112 3PX 0.29676 113 3PY 0.20419 114 3PZ 0.09165 115 4XX -0.00281 116 4YY -0.00325 117 4ZZ 0.00608 118 4XY 0.00707 119 4XZ 0.01229 120 4YZ 0.01813 121 15 H 1S 0.53483 122 2S 0.27941 123 3PX 0.00828 124 3PY 0.00174 125 3PZ 0.00105 126 16 H 1S 0.53552 127 2S 0.29274 128 3PX 0.00239 129 3PY 0.00774 130 3PZ 0.00130 131 17 H 1S 0.48414 132 2S 0.12164 133 3PX 0.01770 134 3PY 0.01126 135 3PZ 0.01084 136 18 O 1S 1.99240 137 2S 0.89613 138 2PX 0.97834 139 2PY 1.02307 140 2PZ 0.93226 141 3S 0.97698 142 3PX 0.55405 143 3PY 0.61470 144 3PZ 0.51778 145 4XX -0.00587 146 4YY -0.00965 147 4ZZ 0.00286 148 4XY 0.00558 149 4XZ 0.00253 150 4YZ 0.00711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942847 0.387539 0.386622 0.392160 -0.046577 -0.042109 2 H 0.387539 0.514752 -0.023884 -0.023182 0.003935 -0.003160 3 H 0.386622 -0.023884 0.498296 -0.021881 -0.002798 0.004100 4 H 0.392160 -0.023182 -0.021881 0.493657 -0.003364 -0.002643 5 C -0.046577 0.003935 -0.002798 -0.003364 4.938289 -0.043554 6 C -0.042109 -0.003160 0.004100 -0.002643 -0.043554 4.920505 7 H 0.003873 -0.000202 0.000042 0.000019 0.389071 -0.002717 8 H -0.003244 0.000049 -0.000539 0.003396 0.391114 -0.003287 9 H -0.003001 0.000014 0.003207 -0.000308 0.389120 0.003706 10 H -0.003451 -0.000344 -0.000054 0.002949 -0.002434 0.391297 11 H 0.004072 0.000004 -0.000187 0.000010 -0.003424 0.389738 12 H -0.003094 0.003268 0.000036 -0.000387 0.003940 0.389132 13 N 0.225066 -0.030482 -0.032519 -0.028517 0.234245 0.232384 14 C -0.033165 -0.002092 -0.003736 0.003677 -0.039796 -0.035601 15 H 0.004592 -0.000034 0.000226 -0.000144 -0.004802 -0.000496 16 H -0.005392 0.003614 0.000186 -0.000040 0.004341 0.000317 17 H 0.001969 -0.000044 0.000201 -0.000018 0.000025 -0.000083 18 O -0.000104 -0.000481 0.010596 0.000204 -0.004483 0.002112 7 8 9 10 11 12 1 C 0.003873 -0.003244 -0.003001 -0.003451 0.004072 -0.003094 2 H -0.000202 0.000049 0.000014 -0.000344 0.000004 0.003268 3 H 0.000042 -0.000539 0.003207 -0.000054 -0.000187 0.000036 4 H 0.000019 0.003396 -0.000308 0.002949 0.000010 -0.000387 5 C 0.389071 0.391114 0.389120 -0.002434 -0.003424 0.003940 6 C -0.002717 -0.003287 0.003706 0.391297 0.389738 0.389132 7 H 0.506182 -0.024011 -0.021561 -0.000519 0.003259 0.000043 8 H -0.024011 0.505054 -0.022292 0.003095 -0.000321 -0.000009 9 H -0.021561 -0.022292 0.473982 0.000006 0.000017 -0.000182 10 H -0.000519 0.003095 0.000006 0.496920 -0.023139 -0.023206 11 H 0.003259 -0.000321 0.000017 -0.023139 0.501395 -0.023636 12 H 0.000043 -0.000009 -0.000182 -0.023206 -0.023636 0.506248 13 N -0.030285 -0.029296 -0.028623 -0.027543 -0.029922 -0.029726 14 C -0.002212 0.003542 -0.005803 0.002799 -0.002561 -0.003341 15 H 0.003715 -0.000042 -0.000240 -0.000247 0.004626 -0.000399 16 H -0.000023 -0.000158 0.000337 -0.000068 -0.000731 0.003944 17 H 0.000003 -0.000005 -0.000289 0.000003 0.000004 -0.000013 18 O -0.000240 0.000073 0.011025 -0.000081 0.000045 0.000026 13 14 15 16 17 18 1 C 0.225066 -0.033165 0.004592 -0.005392 0.001969 -0.000104 2 H -0.030482 -0.002092 -0.000034 0.003614 -0.000044 -0.000481 3 H -0.032519 -0.003736 0.000226 0.000186 0.000201 0.010596 4 H -0.028517 0.003677 -0.000144 -0.000040 -0.000018 0.000204 5 C 0.234245 -0.039796 -0.004802 0.004341 0.000025 -0.004483 6 C 0.232384 -0.035601 -0.000496 0.000317 -0.000083 0.002112 7 H -0.030285 -0.002212 0.003715 -0.000023 0.000003 -0.000240 8 H -0.029296 0.003542 -0.000042 -0.000158 -0.000005 0.000073 9 H -0.028623 -0.005803 -0.000240 0.000337 -0.000289 0.011025 10 H -0.027543 0.002799 -0.000247 -0.000068 0.000003 -0.000081 11 H -0.029922 -0.002561 0.004626 -0.000731 0.000004 0.000045 12 H -0.029726 -0.003341 -0.000399 0.003944 -0.000013 0.000026 13 N 6.962778 0.165921 -0.048969 -0.039503 0.000485 -0.062579 14 C 0.165921 4.733901 0.402650 0.386359 -0.025479 0.274722 15 H -0.048969 0.402650 0.530559 -0.033453 0.005452 -0.037687 16 H -0.039503 0.386359 -0.033453 0.556297 -0.011226 -0.025108 17 H 0.000485 -0.025479 0.005452 -0.011226 0.377019 0.297587 18 O -0.062579 0.274722 -0.037687 -0.025108 0.297587 8.022667 Mulliken charges: 1 1 C -0.208604 2 H 0.170730 3 H 0.182085 4 H 0.184412 5 C -0.202846 6 C -0.199642 7 H 0.175563 8 H 0.176879 9 H 0.200885 10 H 0.184018 11 H 0.180752 12 H 0.177353 13 N -0.402915 14 C 0.180214 15 H 0.174695 16 H 0.160307 17 H 0.354408 18 O -0.488294 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328623 5 C 0.350481 6 C 0.342481 13 N -0.402915 14 C 0.515217 18 O -0.133886 Electronic spatial extent (au): = 1250.7990 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.1922 Y= 7.5126 Z= -0.2895 Tot= 10.4044 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0536 YY= -18.9598 ZZ= -29.3434 XY= -11.5198 XZ= 3.8811 YZ= -3.6038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3986 YY= 3.4925 ZZ= -6.8911 XY= -11.5198 XZ= 3.8811 YZ= -3.6038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 100.3937 YYY= -102.9799 ZZZ= 28.4379 XYY= 22.7206 XXY= -21.0120 XXZ= -1.1476 XZZ= 27.7256 YZZ= -29.2785 YYZ= 1.7914 XYZ= 11.4321 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -454.3263 YYYY= -468.5402 ZZZZ= -324.9220 XXXY= 124.1237 XXXZ= -16.0849 YYYX= 128.7576 YYYZ= 25.5997 ZZZX= -4.9132 ZZZY= 15.6236 XXYY= -138.1883 XXZZ= -104.3519 YYZZ= -112.0356 XXYZ= -13.7793 YYXZ= 9.3098 ZZXY= 22.6834 N-N= 2.849063808268D+02 E-N=-1.231898854205D+03 KE= 2.866402068678D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.351284 29.027823 2 O -14.637525 21.960083 3 O -10.470737 15.888911 4 O -10.412725 15.883937 5 O -10.410943 15.883881 6 O -10.404206 15.883934 7 O -1.244049 2.354031 8 O -1.175408 1.984437 9 O -0.924910 1.422266 10 O -0.919502 1.421121 11 O -0.903894 1.626835 12 O -0.803286 1.580107 13 O -0.734587 1.536239 14 O -0.708028 1.244315 15 O -0.697221 1.266501 16 O -0.669462 1.337238 17 O -0.635633 1.333433 18 O -0.603441 1.141950 19 O -0.594829 1.252876 20 O -0.583683 1.358570 21 O -0.577592 1.185387 22 O -0.574777 1.227034 23 O -0.572414 1.230948 24 O -0.529299 2.014054 25 O -0.487625 2.274194 26 V -0.124590 1.110281 27 V -0.097231 1.335586 28 V -0.067999 1.403744 29 V -0.064432 1.357365 30 V -0.061566 1.747007 31 V -0.050456 1.450236 32 V -0.028775 1.349723 33 V -0.025043 1.388906 34 V -0.018766 1.512157 35 V -0.011986 1.090647 36 V 0.000231 1.312680 37 V 0.006041 1.111624 38 V 0.010635 1.308878 39 V 0.023058 1.305665 40 V 0.037363 1.154946 41 V 0.046703 1.134274 42 V 0.074870 1.979473 43 V 0.290461 1.712215 44 V 0.296775 1.832712 45 V 0.300725 1.836815 46 V 0.313366 1.716603 47 V 0.332291 2.453614 48 V 0.372711 2.480462 49 V 0.422003 1.879981 50 V 0.430420 1.803964 51 V 0.464835 1.872678 52 V 0.538020 2.609090 53 V 0.547985 2.597552 54 V 0.562641 2.770733 55 V 0.584342 2.219590 56 V 0.596210 2.353762 57 V 0.624000 2.256086 58 V 0.644504 2.400598 59 V 0.664581 2.330861 60 V 0.667805 2.386683 61 V 0.683943 2.185266 62 V 0.694513 2.308966 63 V 0.708258 2.312516 64 V 0.722080 2.207855 65 V 0.731610 2.518025 66 V 0.740124 2.493180 67 V 0.742177 2.439499 68 V 0.756607 2.544556 69 V 0.775128 2.530868 70 V 0.780944 2.531569 71 V 0.833756 2.829720 72 V 0.899229 3.144237 73 V 0.990858 2.654059 74 V 1.038149 2.401625 75 V 1.060771 2.419573 76 V 1.192488 2.555408 77 V 1.260227 2.474234 78 V 1.268333 2.488002 79 V 1.278079 2.571051 80 V 1.306373 2.569958 81 V 1.314729 2.586095 82 V 1.429401 2.723894 83 V 1.431992 2.726836 84 V 1.551839 3.181453 85 V 1.602227 3.023266 86 V 1.607991 3.089882 87 V 1.629608 3.177104 88 V 1.637282 3.130114 89 V 1.649757 3.208192 90 V 1.656233 2.979334 91 V 1.689718 3.239400 92 V 1.699176 3.456986 93 V 1.723290 3.259772 94 V 1.824020 2.908455 95 V 1.825234 3.008472 96 V 1.836837 2.911452 97 V 1.857729 3.312291 98 V 1.863300 3.239020 99 V 1.878733 3.248365 100 V 1.892859 3.426843 101 V 1.908254 3.285891 102 V 1.912871 3.223016 103 V 1.917196 3.301254 104 V 1.931473 3.177054 105 V 1.934992 3.317904 106 V 2.053225 3.507249 107 V 2.111076 3.441902 108 V 2.119323 3.458811 109 V 2.143740 3.477193 110 V 2.204366 3.393055 111 V 2.224202 3.407051 112 V 2.231151 3.433969 113 V 2.271044 3.528730 114 V 2.399104 3.662597 115 V 2.406582 3.749750 116 V 2.417584 3.647326 117 V 2.448445 3.593990 118 V 2.451080 3.622833 119 V 2.461285 3.715261 120 V 2.476837 3.640483 121 V 2.489375 3.754648 122 V 2.505363 3.879111 123 V 2.530027 3.877352 124 V 2.637045 4.286772 125 V 2.669079 3.798159 126 V 2.684673 3.958135 127 V 2.702026 3.959907 128 V 2.734556 4.104580 129 V 2.744381 4.158778 130 V 2.747823 4.176079 131 V 2.768365 4.278069 132 V 2.818433 4.288164 133 V 2.976220 4.922305 134 V 3.039656 4.970636 135 V 3.049545 4.958335 136 V 3.068321 5.016116 137 V 3.210183 5.058750 138 V 3.221866 5.097978 139 V 3.223538 5.207026 140 V 3.238828 5.190647 141 V 3.255857 5.142732 142 V 3.282848 5.636934 143 V 3.311222 5.197507 144 V 3.333500 5.347130 145 V 3.797574 9.892224 146 V 3.987813 10.414476 147 V 4.311982 10.166111 148 V 4.334704 10.116093 149 V 4.340143 10.137438 150 V 4.347341 10.183498 Total kinetic energy from orbitals= 2.866402068678D+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 ( 268433656 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) 1.11198 -0.47223 3 C 1 S Ryd( 3S) 0.00128 1.10861 4 C 1 S Ryd( 4S) 0.00002 4.13896 5 C 1 px Val( 2p) 0.79300 -0.26046 6 C 1 px Ryd( 3p) 0.00337 0.39841 7 C 1 py Val( 2p) 1.28427 -0.29869 8 C 1 py Ryd( 3p) 0.00319 0.52851 9 C 1 pz Val( 2p) 1.28995 -0.30000 10 C 1 pz Ryd( 3p) 0.00358 0.52127 11 C 1 dxy Ryd( 3d) 0.00044 2.02389 12 C 1 dxz Ryd( 3d) 0.00039 1.99846 13 C 1 dyz Ryd( 3d) 0.00069 2.20283 14 C 1 dx2y2 Ryd( 3d) 0.00132 2.13870 15 C 1 dz2 Ryd( 3d) 0.00091 2.17938 16 H 2 S Val( 1S) 0.73692 -0.09745 17 H 2 S Ryd( 2S) 0.00053 0.47597 18 H 2 px Ryd( 2p) 0.00013 2.18789 19 H 2 py Ryd( 2p) 0.00032 2.74316 20 H 2 pz Ryd( 2p) 0.00006 2.16757 21 H 3 S Val( 1S) 0.72711 -0.08704 22 H 3 S Ryd( 2S) 0.00139 0.48943 23 H 3 px Ryd( 2p) 0.00012 2.19338 24 H 3 py Ryd( 2p) 0.00014 2.35093 25 H 3 pz Ryd( 2p) 0.00025 2.57823 26 H 4 S Val( 1S) 0.72688 -0.08817 27 H 4 S Ryd( 2S) 0.00050 0.47607 28 H 4 px Ryd( 2p) 0.00010 2.15642 29 H 4 py Ryd( 2p) 0.00012 2.31007 30 H 4 pz Ryd( 2p) 0.00027 2.65026 31 C 5 S Cor( 1S) 1.99946 -10.28105 32 C 5 S Val( 2S) 1.11564 -0.46697 33 C 5 S Ryd( 3S) 0.00133 1.11947 34 C 5 S Ryd( 4S) 0.00002 4.14322 35 C 5 px Val( 2p) 1.22021 -0.28729 36 C 5 px Ryd( 3p) 0.00317 0.51660 37 C 5 py Val( 2p) 0.84777 -0.25876 38 C 5 py Ryd( 3p) 0.00345 0.42449 39 C 5 pz Val( 2p) 1.29332 -0.29207 40 C 5 pz Ryd( 3p) 0.00333 0.53736 41 C 5 dxy Ryd( 3d) 0.00064 1.96423 42 C 5 dxz Ryd( 3d) 0.00042 2.02916 43 C 5 dyz Ryd( 3d) 0.00064 2.18631 44 C 5 dx2y2 Ryd( 3d) 0.00110 2.20095 45 C 5 dz2 Ryd( 3d) 0.00093 2.19326 46 C 6 S Cor( 1S) 1.99946 -10.28951 47 C 6 S Val( 2S) 1.11158 -0.47377 48 C 6 S Ryd( 3S) 0.00117 1.11091 49 C 6 S Ryd( 4S) 0.00002 4.13711 50 C 6 px Val( 2p) 1.21877 -0.29520 51 C 6 px Ryd( 3p) 0.00307 0.50732 52 C 6 py Val( 2p) 1.15614 -0.29007 53 C 6 py Ryd( 3p) 0.00310 0.49172 54 C 6 pz Val( 2p) 0.99206 -0.27769 55 C 6 pz Ryd( 3p) 0.00304 0.45209 56 C 6 dxy Ryd( 3d) 0.00054 2.02941 57 C 6 dxz Ryd( 3d) 0.00055 1.95762 58 C 6 dyz Ryd( 3d) 0.00096 2.10584 59 C 6 dx2y2 Ryd( 3d) 0.00086 2.27081 60 C 6 dz2 Ryd( 3d) 0.00084 2.17666 61 H 7 S Val( 1S) 0.73334 -0.08689 62 H 7 S Ryd( 2S) 0.00051 0.48621 63 H 7 px Ryd( 2p) 0.00039 2.83940 64 H 7 py Ryd( 2p) 0.00005 2.10995 65 H 7 pz Ryd( 2p) 0.00006 2.18030 66 H 8 S Val( 1S) 0.73254 -0.08631 67 H 8 S Ryd( 2S) 0.00050 0.48130 68 H 8 px Ryd( 2p) 0.00008 2.23128 69 H 8 py Ryd( 2p) 0.00016 2.27506 70 H 8 pz Ryd( 2p) 0.00026 2.62041 71 H 9 S Val( 1S) 0.71596 -0.06909 72 H 9 S Ryd( 2S) 0.00104 0.50176 73 H 9 px Ryd( 2p) 0.00007 2.24341 74 H 9 py Ryd( 2p) 0.00015 2.28431 75 H 9 pz Ryd( 2p) 0.00030 2.63621 76 H 10 S Val( 1S) 0.72510 -0.08818 77 H 10 S Ryd( 2S) 0.00055 0.47395 78 H 10 px Ryd( 2p) 0.00007 2.20258 79 H 10 py Ryd( 2p) 0.00010 2.28776 80 H 10 pz Ryd( 2p) 0.00033 2.62842 81 H 11 S Val( 1S) 0.73009 -0.09188 82 H 11 S Ryd( 2S) 0.00058 0.47974 83 H 11 px Ryd( 2p) 0.00039 2.82837 84 H 11 py Ryd( 2p) 0.00006 2.15494 85 H 11 pz Ryd( 2p) 0.00005 2.12567 86 H 12 S Val( 1S) 0.73252 -0.09409 87 H 12 S Ryd( 2S) 0.00058 0.47721 88 H 12 px Ryd( 2p) 0.00009 2.24595 89 H 12 py Ryd( 2p) 0.00036 2.73302 90 H 12 pz Ryd( 2p) 0.00006 2.12845 91 N 13 S Cor( 1S) 1.99949 -14.46977 92 N 13 S Val( 2S) 1.27220 -0.81622 93 N 13 S Ryd( 3S) 0.00100 1.51662 94 N 13 S Ryd( 4S) 0.00003 3.90281 95 N 13 px Val( 2p) 1.34084 -0.48949 96 N 13 px Ryd( 3p) 0.00059 0.80197 97 N 13 py Val( 2p) 1.35063 -0.49012 98 N 13 py Ryd( 3p) 0.00064 0.80415 99 N 13 pz Val( 2p) 1.35132 -0.49133 100 N 13 pz Ryd( 3p) 0.00046 0.78617 101 N 13 dxy Ryd( 3d) 0.00081 1.87785 102 N 13 dxz Ryd( 3d) 0.00079 1.85848 103 N 13 dyz Ryd( 3d) 0.00098 1.99618 104 N 13 dx2y2 Ryd( 3d) 0.00101 2.10621 105 N 13 dz2 Ryd( 3d) 0.00083 2.03495 106 C 14 S Cor( 1S) 1.99939 -10.36052 107 C 14 S Val( 2S) 1.01814 -0.45914 108 C 14 S Ryd( 3S) 0.00457 1.04924 109 C 14 S Ryd( 4S) 0.00008 4.14404 110 C 14 px Val( 2p) 1.16236 -0.30381 111 C 14 px Ryd( 3p) 0.00370 0.56023 112 C 14 py Val( 2p) 1.03024 -0.28658 113 C 14 py Ryd( 3p) 0.00436 0.54535 114 C 14 pz Val( 2p) 0.67444 -0.25965 115 C 14 pz Ryd( 3p) 0.00614 0.44335 116 C 14 dxy Ryd( 3d) 0.00094 1.96803 117 C 14 dxz Ryd( 3d) 0.00141 1.93285 118 C 14 dyz Ryd( 3d) 0.00190 2.02704 119 C 14 dx2y2 Ryd( 3d) 0.00138 2.29890 120 C 14 dz2 Ryd( 3d) 0.00248 2.11335 121 H 15 S Val( 1S) 0.74922 -0.09726 122 H 15 S Ryd( 2S) 0.00120 0.46587 123 H 15 px Ryd( 2p) 0.00047 2.82719 124 H 15 py Ryd( 2p) 0.00006 2.23828 125 H 15 pz Ryd( 2p) 0.00004 2.15348 126 H 16 S Val( 1S) 0.76102 -0.11532 127 H 16 S Ryd( 2S) 0.00098 0.45766 128 H 16 px Ryd( 2p) 0.00008 2.26441 129 H 16 py Ryd( 2p) 0.00044 2.75914 130 H 16 pz Ryd( 2p) 0.00006 2.15256 131 H 17 S Val( 1S) 0.47552 -0.01572 132 H 17 S Ryd( 2S) 0.00097 0.45393 133 H 17 px Ryd( 2p) 0.00103 2.59562 134 H 17 py Ryd( 2p) 0.00090 2.34912 135 H 17 pz Ryd( 2p) 0.00085 2.29504 136 O 18 S Cor( 1S) 1.99981 -19.16047 137 O 18 S Val( 2S) 1.66984 -1.07333 138 O 18 S Ryd( 3S) 0.00102 1.32592 139 O 18 S Ryd( 4S) 0.00002 3.52347 140 O 18 px Val( 2p) 1.67972 -0.47914 141 O 18 px Ryd( 3p) 0.00200 0.98200 142 O 18 py Val( 2p) 1.76478 -0.49372 143 O 18 py Ryd( 3p) 0.00128 0.91305 144 O 18 pz Val( 2p) 1.59887 -0.48222 145 O 18 pz Ryd( 3p) 0.00197 0.90854 146 O 18 dxy Ryd( 3d) 0.00138 2.16014 147 O 18 dxz Ryd( 3d) 0.00091 2.17855 148 O 18 dyz Ryd( 3d) 0.00127 2.16339 149 O 18 dx2y2 Ryd( 3d) 0.00151 1.90390 150 O 18 dz2 Ryd( 3d) 0.00107 2.02287 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.49384 1.99946 4.47920 0.01518 6.49384 H 2 0.26205 0.00000 0.73692 0.00104 0.73795 H 3 0.27099 0.00000 0.72711 0.00190 0.72901 H 4 0.27213 0.00000 0.72688 0.00099 0.72787 C 5 -0.49141 1.99946 4.47694 0.01501 6.49141 C 6 -0.49215 1.99946 4.47855 0.01414 6.49215 H 7 0.26565 0.00000 0.73334 0.00101 0.73435 H 8 0.26646 0.00000 0.73254 0.00100 0.73354 H 9 0.28248 0.00000 0.71596 0.00156 0.71752 H 10 0.27385 0.00000 0.72510 0.00105 0.72615 H 11 0.26883 0.00000 0.73009 0.00108 0.73117 H 12 0.26640 0.00000 0.73252 0.00109 0.73360 N 13 -0.32162 1.99949 5.31499 0.00714 7.32162 C 14 0.08848 1.99939 3.88518 0.02695 5.91152 H 15 0.24901 0.00000 0.74922 0.00177 0.75099 H 16 0.23742 0.00000 0.76102 0.00156 0.76258 H 17 0.52073 0.00000 0.47552 0.00375 0.47927 O 18 -0.72546 1.99981 6.71322 0.01244 8.72546 ======================================================================= * Total * 1.00000 11.99708 37.89429 0.10864 50.00000 Natural Population -------------------------------------------------------- Core 11.99708 ( 99.9756% of 12) Valence 37.89429 ( 99.7218% of 38) Natural Minimal Basis 49.89136 ( 99.7827% of 50) Natural Rydberg Basis 0.10864 ( 0.2173% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 2 1S( 0.74) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.36)3p( 0.01) C 6 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.72) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) N 13 [core]2S( 1.27)2p( 4.04) C 14 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) H 15 1S( 0.75) H 16 1S( 0.76) H 17 1S( 0.48) O 18 [core]2S( 1.67)2p( 5.04)3p( 0.01)3d( 0.01) 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 49.69155 0.30845 6 17 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99706 ( 99.976% of 12) Valence Lewis 37.69448 ( 99.196% of 38) ================== ============================ Total Lewis 49.69155 ( 99.383% of 50) ----------------------------------------------------- Valence non-Lewis 0.24572 ( 0.491% of 50) Rydberg non-Lewis 0.06274 ( 0.125% of 50) ================== ============================ Total non-Lewis 0.30845 ( 0.617% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99112) BD ( 1) C 1 - H 2 ( 63.13%) 0.7945* C 1 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 0.5113 0.0036 -0.0005 -0.2831 -0.0226 0.8105 -0.0143 -0.0137 0.0034 -0.0093 0.0002 -0.0008 -0.0180 -0.0111 ( 36.87%) 0.6072* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0116 -0.0198 -0.0005 2. (1.99098) BD ( 1) C 1 - H 3 ( 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 -0.2857 -0.0202 -0.4369 0.0056 -0.6786 0.0138 0.0049 0.0078 0.0164 -0.0046 0.0115 ( 36.33%) 0.6027* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 0.0104 0.0117 0.0166 3. (1.99046) BD ( 1) C 1 - H 4 ( 63.62%) 0.7976* C 1 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 0.0029 -0.0004 -0.2164 -0.0219 -0.3882 0.0067 0.7324 -0.0124 0.0029 -0.0055 -0.0155 -0.0040 0.0146 ( 36.38%) 0.6032* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0097 0.0098 -0.0182 4. (1.98524) BD ( 1) C 1 - N 13 ( 34.06%) 0.5836* C 1 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) -0.0003 -0.4556 0.0237 -0.0025 -0.8868 -0.0378 -0.0233 -0.0006 0.0440 0.0011 -0.0020 0.0036 0.0003 -0.0347 0.0198 ( 65.94%) 0.8120* N 13 s( 25.47%)p 2.92( 74.50%)d 0.00( 0.03%) 0.0000 -0.5047 0.0036 -0.0001 0.8620 0.0020 0.0155 0.0001 -0.0410 -0.0006 -0.0005 0.0023 -0.0002 -0.0155 0.0087 5. (1.99083) BD ( 1) C 5 - H 7 ( 63.30%) 0.7956* C 5 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 0.5120 0.0033 -0.0004 0.8568 -0.0048 0.0489 -0.0267 0.0063 0.0002 0.0064 0.0005 -0.0001 0.0191 -0.0111 ( 36.70%) 0.6058* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0227 0.0034 0.0001 6. (1.99048) BD ( 1) C 5 - H 8 ( 63.32%) 0.7958* C 5 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 0.5145 0.0026 -0.0004 -0.2909 0.0143 -0.3871 -0.0184 0.7068 -0.0121 0.0056 -0.0127 -0.0122 0.0006 0.0135 ( 36.68%) 0.6056* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0055 0.0138 -0.0174 7. (1.99057) BD ( 1) C 5 - H 9 ( 64.22%) 0.8014* C 5 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0037 -0.0003 -0.2829 0.0148 -0.3877 -0.0160 -0.7067 0.0124 0.0057 0.0122 0.0119 0.0005 0.0131 ( 35.78%) 0.5982* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 0.0054 0.0125 0.0188 8. (1.98442) BD ( 1) C 5 - N 13 ( 33.59%) 0.5796* C 5 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) -0.0003 -0.4514 0.0237 -0.0025 0.3157 0.0141 -0.8324 -0.0350 0.0007 -0.0017 0.0233 0.0002 0.0000 0.0263 0.0202 ( 66.41%) 0.8149* N 13 s( 25.41%)p 2.93( 74.56%)d 0.00( 0.03%) 0.0000 -0.5041 0.0022 -0.0001 -0.3097 -0.0001 0.8060 0.0007 -0.0037 -0.0007 0.0100 -0.0005 0.0008 0.0114 0.0087 9. (1.99029) BD ( 1) C 6 - H 10 ( 63.69%) 0.7981* C 6 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 0.5143 0.0028 -0.0004 -0.2251 0.0139 -0.4107 0.0206 0.7176 0.0062 0.0062 -0.0095 -0.0166 -0.0038 0.0093 ( 36.31%) 0.6025* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0039 0.0081 -0.0211 10. (1.99060) BD ( 1) C 6 - H 11 ( 63.47%) 0.7967* C 6 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 0.5129 0.0036 -0.0004 0.8530 -0.0049 0.0252 0.0125 -0.0859 0.0230 -0.0009 -0.0071 -0.0004 0.0191 -0.0104 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 -0.0228 -0.0026 -0.0018 11. (1.99084) BD ( 1) C 6 - H 12 ( 63.35%) 0.7959* C 6 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 0.5126 0.0036 -0.0004 -0.3340 0.0151 0.7900 0.0000 -0.0204 0.0220 -0.0155 0.0014 -0.0039 -0.0121 -0.0112 ( 36.65%) 0.6054* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0067 -0.0217 -0.0035 12. (1.98454) BD ( 1) C 6 - N 13 ( 34.07%) 0.5837* C 6 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) 0.0003 0.4576 -0.0232 0.0025 -0.3295 -0.0145 -0.4523 -0.0208 -0.6884 -0.0274 0.0135 0.0200 0.0273 -0.0043 0.0165 ( 65.93%) 0.8120* N 13 s( 25.64%)p 2.90( 74.33%)d 0.00( 0.03%) 0.0000 0.5063 -0.0026 0.0000 0.3201 0.0000 0.4426 -0.0003 0.6670 0.0027 0.0060 0.0088 0.0126 -0.0021 0.0077 13. (1.98195) BD ( 1) N 13 - C 14 ( 67.28%) 0.8202* N 13 s( 23.48%)p 3.26( 76.49%)d 0.00( 0.03%) 0.0000 0.4845 0.0026 0.0002 0.2411 -0.0011 0.3922 -0.0029 -0.7436 0.0031 0.0037 -0.0070 -0.0120 -0.0020 0.0100 ( 32.72%) 0.5720* C 14 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.18%) 0.0003 0.4501 -0.0135 -0.0006 -0.2911 -0.0063 -0.4346 -0.0050 0.7220 0.0208 0.0089 -0.0198 -0.0286 -0.0042 0.0217 14. (1.98441) BD ( 1) C 14 - H 15 ( 62.92%) 0.7932* C 14 s( 27.90%)p 2.58( 72.03%)d 0.00( 0.06%) -0.0002 0.5281 0.0120 0.0000 0.8472 -0.0177 -0.0349 0.0158 -0.0070 -0.0283 -0.0038 0.0029 -0.0004 0.0200 -0.0144 ( 37.08%) 0.6089* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0046 -0.0232 -0.0008 0.0027 15. (1.99024) BD ( 1) C 14 - H 16 ( 62.33%) 0.7895* C 14 s( 28.24%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 0.5312 0.0173 -0.0002 -0.2984 0.0249 0.7913 -0.0063 0.0265 -0.0171 -0.0155 -0.0017 0.0041 -0.0143 -0.0133 ( 37.67%) 0.6137* H 16 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0034 0.0052 -0.0229 0.0001 16. (1.99697) BD ( 1) C 14 - O 18 ( 33.90%) 0.5822* C 14 s( 23.71%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0506 0.0000 -0.3252 -0.0030 -0.4243 -0.0220 -0.6869 -0.0491 0.0157 0.0271 0.0329 -0.0039 0.0189 ( 66.10%) 0.8130* O 18 s( 32.28%)p 2.10( 67.64%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 0.2575 0.0073 0.4319 0.0008 0.6508 0.0049 -0.0003 0.0047 0.0237 -0.0110 0.0094 17. (1.98889) BD ( 1) H 17 - O 18 ( 23.74%) 0.4872* H 17 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0032 0.0359 -0.0195 0.0249 ( 76.26%) 0.8733* O 18 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) -0.0002 0.4698 -0.0156 0.0014 -0.6936 -0.0168 0.3813 -0.0102 -0.3882 -0.0278 -0.0229 0.0035 -0.0014 0.0010 -0.0140 18. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 5 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 20. (1.99946) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99949) CR ( 1) N 13 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. (1.99939) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99981) CR ( 1) O 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.97912) LP ( 1) O 18 s( 45.49%)p 1.20( 54.43%)d 0.00( 0.07%) 0.0000 0.6744 0.0111 0.0009 0.2989 -0.0072 -0.5999 0.0064 -0.3082 -0.0032 0.0137 0.0130 -0.0137 0.0113 0.0082 25. (1.90254) LP ( 2) O 18 s( 0.14%)p99.99( 99.75%)d 0.87( 0.12%) 0.0001 0.0361 0.0072 -0.0006 -0.6012 0.0074 -0.5536 0.0073 0.5739 -0.0089 -0.0102 -0.0157 0.0074 0.0229 0.0159 26. (0.00365) RY*( 1) C 1 s( 0.33%)p99.99( 92.96%)d20.19( 6.70%) 0.0000 -0.0032 0.0574 -0.0033 0.0111 -0.1030 -0.0108 -0.4711 0.0191 0.8345 -0.1234 0.2136 0.0715 -0.0126 -0.0302 27. (0.00305) RY*( 2) C 1 s( 0.02%)p99.99( 90.10%)d99.99( 9.89%) 0.0000 0.0003 0.0121 -0.0018 0.0004 -0.0081 -0.0174 -0.8256 -0.0101 -0.4678 -0.2676 -0.1504 -0.0388 -0.0257 -0.0495 28. (0.00152) RY*( 3) C 1 s( 50.77%)p 0.93( 47.38%)d 0.04( 1.85%) 0.0000 -0.0069 0.7125 0.0046 0.0473 -0.6810 0.0024 0.0528 -0.0058 -0.0705 0.0560 -0.0826 -0.0305 0.0870 -0.0015 29. (0.00035) RY*( 4) C 1 s( 43.47%)p 1.08( 46.99%)d 0.22( 9.54%) 0.0000 0.0139 0.6443 0.1391 -0.0314 0.6846 -0.0010 -0.0122 0.0050 -0.0025 -0.0086 0.1111 0.0458 0.2232 -0.1762 30. (0.00005) RY*( 5) C 1 s( 3.31%)p 2.50( 8.28%)d26.70( 88.40%) 31. (0.00002) RY*( 6) C 1 s( 2.04%)p 3.84( 7.83%)d44.17( 90.13%) 32. (0.00002) RY*( 7) C 1 s( 15.39%)p 0.06( 0.89%)d 5.44( 83.72%) 33. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 34. (0.00000) RY*( 9) C 1 s( 84.08%)p 0.03( 2.17%)d 0.16( 13.75%) 35. (0.00001) RY*(10) C 1 s( 0.56%)p 5.95( 3.36%)d99.99( 96.08%) 36. (0.00053) RY*( 1) H 2 s( 99.85%)p 0.00( 0.15%) 0.0002 0.9993 -0.0189 0.0332 0.0025 37. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00001) RY*( 4) H 2 s( 0.20%)p99.99( 99.80%) 40. (0.00141) RY*( 1) H 3 s( 99.12%)p 0.01( 0.88%) -0.0017 0.9956 -0.0807 -0.0186 0.0443 41. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 42. (0.00006) RY*( 3) H 3 s( 0.77%)p99.99( 99.23%) 43. (0.00000) RY*( 4) H 3 s( 0.16%)p99.99( 99.84%) 44. (0.00050) RY*( 1) H 4 s( 99.81%)p 0.00( 0.19%) 0.0003 0.9990 -0.0146 -0.0189 0.0365 45. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 46. (0.00005) RY*( 3) H 4 s( 0.01%)p99.99( 99.99%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00335) RY*( 1) C 5 s( 0.32%)p99.99( 92.25%)d23.20( 7.43%) 0.0000 -0.0024 0.0564 -0.0037 -0.0118 -0.3818 0.0017 -0.2661 0.0175 0.8399 -0.0841 -0.0206 0.2347 0.1040 -0.0293 49. (0.00310) RY*( 2) C 5 s( 0.01%)p99.99( 90.86%)d99.99( 9.13%) 0.0000 -0.0007 0.0114 0.0010 0.0172 0.7861 0.0073 0.2932 0.0112 0.4518 0.1686 -0.0049 0.1456 -0.1952 0.0598 50. (0.00162) RY*( 3) C 5 s( 52.42%)p 0.87( 45.68%)d 0.04( 1.90%) 0.0000 -0.0073 0.7240 -0.0001 -0.0162 0.2719 0.0435 -0.6102 -0.0033 -0.0919 -0.0510 0.0029 -0.0731 -0.1003 -0.0319 51. (0.00031) RY*( 4) C 5 s( 42.40%)p 1.17( 49.71%)d 0.19( 7.89%) 0.0000 0.0148 0.6266 0.1764 0.0114 -0.2687 -0.0308 0.6509 0.0038 0.0114 -0.1449 0.0079 0.1029 -0.1400 -0.1663 52. (0.00002) RY*( 5) C 5 s( 2.90%)p 1.48( 4.30%)d32.02( 92.80%) 53. (0.00002) RY*( 6) C 5 s( 0.52%)p17.06( 8.81%)d99.99( 90.68%) 54. (0.00002) RY*( 7) C 5 s( 7.03%)p 0.63( 4.44%)d12.58( 88.52%) 55. (0.00002) RY*( 8) C 5 s( 1.81%)p 0.76( 1.37%)d53.55( 96.82%) 56. (0.00001) RY*( 9) C 5 s( 0.13%)p 3.18( 0.42%)d99.99( 99.45%) 57. (0.00000) RY*(10) C 5 s( 92.43%)p 0.03( 2.52%)d 0.05( 5.05%) 58. (0.00303) RY*( 1) C 6 s( 0.04%)p99.99( 89.74%)d99.99( 10.23%) 0.0000 -0.0002 0.0198 0.0006 0.0179 0.8200 -0.0107 -0.4691 -0.0027 -0.0667 -0.1007 -0.1492 0.1024 -0.2411 0.0350 59. (0.00297) RY*( 2) C 6 s( 0.59%)p99.99( 89.70%)d16.57( 9.71%) 0.0000 0.0009 0.0765 0.0020 0.0060 0.3441 0.0132 0.6826 -0.0184 -0.5587 -0.0636 -0.0279 -0.0933 0.0487 0.2850 60. (0.00116) RY*( 3) C 6 s( 60.29%)p 0.63( 37.69%)d 0.03( 2.02%) 0.0000 -0.0063 0.7764 0.0071 -0.0174 0.1781 -0.0237 0.2623 -0.0309 0.5240 0.0657 0.0764 0.0941 -0.0162 0.0305 61. (0.00027) RY*( 4) C 6 s( 36.61%)p 1.64( 60.06%)d 0.09( 3.32%) 0.0000 0.0154 0.5715 0.1983 0.0129 -0.2969 0.0182 -0.4118 0.0259 -0.5846 0.0463 0.0893 0.1118 -0.0118 0.1023 62. (0.00002) RY*( 5) C 6 s( 0.89%)p 2.01( 1.78%)d99.99( 97.33%) 63. (0.00003) RY*( 6) C 6 s( 2.17%)p 3.65( 7.93%)d41.34( 89.90%) 64. (0.00002) RY*( 7) C 6 s( 2.18%)p 1.16( 2.53%)d43.70( 95.29%) 65. (0.00001) RY*( 8) C 6 s( 0.06%)p99.99( 6.03%)d99.99( 93.91%) 66. (0.00001) RY*( 9) C 6 s( 1.58%)p 1.43( 2.27%)d60.70( 96.15%) 67. (0.00000) RY*(10) C 6 s( 95.56%)p 0.03( 2.61%)d 0.02( 1.83%) 68. (0.00051) RY*( 1) H 7 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 0.0352 -0.0163 -0.0013 69. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 7 s( 0.01%)p 1.00( 99.99%) 71. (0.00000) RY*( 4) H 7 s( 0.20%)p99.99( 99.80%) 72. (0.00050) RY*( 1) H 8 s( 99.87%)p 0.00( 0.13%) 0.0002 0.9993 -0.0041 -0.0186 0.0306 73. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 8 s( 0.01%)p 1.00( 99.99%) 75. (0.00000) RY*( 4) H 8 s( 0.18%)p99.99( 99.82%) 76. (0.00105) RY*( 1) H 9 s( 98.83%)p 0.01( 1.17%) -0.0019 0.9941 0.0071 -0.0848 0.0670 77. (0.00007) RY*( 2) H 9 s( 1.14%)p87.07( 98.86%) 78. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00001) RY*( 4) H 9 s( 0.09%)p99.99( 99.91%) 80. (0.00055) RY*( 1) H 10 s( 99.73%)p 0.00( 0.27%) 0.0004 0.9986 -0.0167 -0.0326 0.0368 81. (0.00006) RY*( 2) H 10 s( 0.01%)p99.99( 99.99%) 82. (0.00005) RY*( 3) H 10 s( 0.05%)p99.99( 99.95%) 83. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 84. (0.00058) RY*( 1) H 11 s( 99.70%)p 0.00( 0.30%) 0.0001 0.9985 0.0352 -0.0052 0.0410 85. (0.00005) RY*( 2) H 11 s( 0.02%)p99.99( 99.98%) 86. (0.00005) RY*( 3) H 11 s( 0.11%)p99.99( 99.89%) 87. (0.00000) RY*( 4) H 11 s( 0.22%)p99.99( 99.78%) 88. (0.00058) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0001 0.9989 -0.0164 0.0291 0.0315 89. (0.00005) RY*( 2) H 12 s( 0.01%)p 1.00( 99.99%) 90. (0.00005) RY*( 3) H 12 s( 0.05%)p99.99( 99.95%) 91. (0.00000) RY*( 4) H 12 s( 0.20%)p99.99( 99.80%) 92. (0.00128) RY*( 1) N 13 s( 52.82%)p 0.85( 44.92%)d 0.04( 2.26%) 0.0000 0.0011 0.7248 -0.0536 -0.0030 -0.3495 -0.0032 -0.5511 0.0053 -0.1526 0.0905 0.0147 -0.0768 -0.0557 0.0719 93. (0.00087) RY*( 2) N 13 s( 19.06%)p 3.21( 61.28%)d 1.03( 19.66%) 0.0000 0.0005 0.4313 0.0678 -0.0009 0.5477 0.0010 0.1077 0.0071 0.5487 0.0574 0.0602 -0.4002 -0.0175 -0.1710 94. (0.00068) RY*( 3) N 13 s( 5.67%)p 0.82( 4.66%)d15.80( 89.67%) 0.0000 0.0004 0.2364 0.0295 -0.0011 0.0479 0.0029 0.1222 0.0029 0.1713 -0.2870 -0.7930 0.4138 -0.1059 0.0551 95. (0.00065) RY*( 4) N 13 s( 0.85%)p 0.50( 0.42%)d99.99( 98.73%) 0.0000 0.0003 0.0884 0.0263 0.0054 -0.0548 0.0059 0.0155 0.0022 -0.0300 -0.8564 0.1929 -0.1683 0.4218 0.1025 96. (0.00058) RY*( 5) N 13 s( 7.90%)p 0.76( 6.03%)d10.89( 86.07%) 0.0000 0.0014 0.2779 0.0422 -0.0048 0.0811 0.0083 0.2180 -0.0157 -0.0769 -0.1748 0.4950 0.5904 -0.3204 -0.3658 97. (0.00055) RY*( 6) N 13 s( 1.29%)p 4.19( 5.40%)d72.47( 93.32%) 0.0000 0.0005 0.1134 0.0028 0.0158 0.2100 -0.0079 -0.0740 -0.0075 -0.0633 0.3053 -0.0117 0.3795 0.8180 -0.1635 98. (0.00042) RY*( 7) N 13 s( 3.08%)p 2.02( 6.20%)d29.50( 90.73%) 0.0000 0.0007 0.1451 0.0985 -0.0102 0.1743 -0.0149 0.1618 -0.0041 0.0715 0.1156 0.2378 0.2271 -0.0130 0.8863 99. (0.00029) RY*( 8) N 13 s( 8.99%)p 8.91( 80.08%)d 1.22( 10.93%) 0.0000 0.0019 0.2935 0.0613 0.0047 -0.4882 -0.0025 0.7463 0.0037 -0.0740 0.1863 -0.0425 -0.2093 0.1639 -0.0460 100. (0.00020) RY*( 9) N 13 s( 2.56%)p34.97( 89.39%)d 3.15( 8.05%) 0.0000 0.0044 0.1596 0.0086 -0.0010 0.5004 0.0027 0.1428 0.0052 -0.7893 -0.0227 -0.1608 -0.2139 -0.0910 0.0117 101. (0.00001) RY*(10) N 13 s( 97.78%)p 0.02( 1.75%)d 0.00( 0.47%) 102. (0.00541) RY*( 1) C 14 s( 2.22%)p33.78( 74.88%)d10.33( 22.90%) 0.0000 -0.0277 0.1306 0.0658 -0.0002 0.3055 -0.0186 -0.4048 0.0459 -0.6994 0.1485 0.1767 0.0558 -0.0457 -0.4130 103. (0.00513) RY*( 2) C 14 s( 31.45%)p 1.61( 50.57%)d 0.57( 17.98%) 0.0000 0.0112 0.5605 -0.0151 -0.0409 -0.0955 -0.0300 0.6985 -0.0080 -0.0775 0.1629 0.0763 0.1492 0.0731 -0.3462 104. (0.00280) RY*( 3) C 14 s( 5.81%)p14.25( 82.86%)d 1.95( 11.33%) 0.0000 0.0171 0.2375 -0.0383 0.0212 0.8295 -0.0320 0.0219 -0.0167 0.3718 -0.0942 0.0872 0.1018 -0.2833 0.0784 105. (0.00163) RY*( 4) C 14 s( 12.76%)p 1.30( 16.59%)d 5.54( 70.65%) 0.0000 0.0062 0.3529 -0.0550 0.0043 -0.2717 -0.0168 -0.2973 -0.0136 0.0568 -0.0639 -0.5796 0.3478 -0.4900 -0.0737 106. (0.00103) RY*( 5) C 14 s( 39.49%)p 0.12( 4.86%)d 1.41( 55.65%) 0.0000 0.0065 0.6234 0.0785 -0.0127 -0.0429 -0.0144 -0.1892 -0.0394 -0.0953 -0.1275 -0.0509 -0.6258 0.1491 0.3519 107. (0.00064) RY*( 6) C 14 s( 0.91%)p46.85( 42.64%)d62.02( 56.45%) 0.0000 0.0228 0.0681 -0.0629 -0.0079 -0.1554 -0.0116 -0.3220 -0.0296 0.5454 0.0624 0.1918 -0.2975 0.0549 -0.6575 108. (0.00011) RY*( 7) C 14 s( 35.51%)p 0.37( 13.22%)d 1.44( 51.27%) 0.0000 0.0053 0.2256 0.5515 0.0010 -0.0864 0.0098 -0.2750 0.0159 0.2209 0.2707 0.2291 0.4755 0.3393 0.2139 109. (0.00001) RY*( 8) C 14 s( 27.64%)p 0.05( 1.45%)d 2.57( 70.90%) 110. (0.00001) RY*( 9) C 14 s( 21.81%)p 0.19( 4.14%)d 3.39( 74.05%) 111. (0.00001) RY*(10) C 14 s( 22.26%)p 0.43( 9.47%)d 3.07( 68.26%) 112. (0.00124) RY*( 1) H 15 s( 97.63%)p 0.02( 2.37%) -0.0016 0.9881 0.1222 -0.0791 -0.0505 113. (0.00006) RY*( 2) H 15 s( 0.22%)p99.99( 99.78%) 114. (0.00003) RY*( 3) H 15 s( 1.47%)p66.81( 98.53%) 115. (0.00001) RY*( 4) H 15 s( 0.73%)p99.99( 99.27%) 116. (0.00100) RY*( 1) H 16 s( 98.27%)p 0.02( 1.73%) -0.0011 0.9913 -0.0458 0.0901 -0.0844 117. (0.00008) RY*( 2) H 16 s( 0.18%)p99.99( 99.82%) 118. (0.00004) RY*( 3) H 16 s( 1.12%)p88.09( 98.88%) 119. (0.00001) RY*( 4) H 16 s( 0.49%)p99.99( 99.51%) 120. (0.00123) RY*( 1) H 17 s( 54.81%)p 0.82( 45.19%) 0.0078 0.7403 -0.5108 -0.1297 0.4174 121. (0.00081) RY*( 2) H 17 s( 21.74%)p 3.60( 78.26%) 0.0094 0.4662 0.3344 0.8015 -0.1688 122. (0.00064) RY*( 3) H 17 s( 20.00%)p 4.00( 80.00%) 0.0038 0.4471 0.1757 -0.4870 -0.7294 123. (0.00001) RY*( 4) H 17 s( 3.69%)p26.11( 96.31%) 124. (0.00185) RY*( 1) O 18 s( 3.04%)p29.37( 89.26%)d 2.53( 7.70%) 0.0000 -0.0007 0.1715 -0.0314 -0.0050 -0.7929 0.0015 0.4363 0.0037 0.2712 -0.0323 -0.1623 0.0718 -0.2045 0.0516 125. (0.00125) RY*( 2) O 18 s( 8.28%)p10.55( 87.33%)d 0.53( 4.40%) 0.0000 -0.0045 0.2875 -0.0098 0.0060 0.2442 0.0085 0.6764 -0.0044 -0.5967 0.0620 0.0058 0.1343 -0.0547 -0.1381 126. (0.00015) RY*( 3) O 18 s( 74.89%)p 0.26( 19.26%)d 0.08( 5.85%) 0.0000 0.0004 0.8614 0.0832 -0.0015 -0.0470 0.0132 -0.4169 -0.0021 -0.1281 -0.0478 -0.0574 0.0091 -0.0549 0.2233 127. (0.00006) RY*( 4) O 18 s( 5.05%)p16.81( 84.92%)d 1.98( 10.03%) 128. (0.00002) RY*( 5) O 18 s( 1.28%)p 2.50( 3.20%)d74.87( 95.53%) 129. (0.00000) RY*( 6) O 18 s( 0.01%)p 1.00( 0.85%)d99.99( 99.14%) 130. (0.00001) RY*( 7) O 18 s( 1.06%)p 2.43( 2.59%)d90.54( 96.35%) 131. (0.00000) RY*( 8) O 18 s( 1.98%)p 3.23( 6.41%)d46.19( 91.61%) 132. (0.00000) RY*( 9) O 18 s( 98.97%)p 0.00( 0.23%)d 0.01( 0.80%) 133. (0.00000) RY*(10) O 18 s( 5.45%)p 1.16( 6.30%)d16.20( 88.25%) 134. (0.00505) BD*( 1) C 1 - H 2 ( 36.87%) 0.6072* C 1 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 -0.5113 -0.0036 0.0005 0.2831 0.0226 -0.8105 0.0143 0.0137 -0.0034 0.0093 -0.0002 0.0008 0.0180 0.0111 ( 63.13%) -0.7945* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0116 0.0198 0.0005 135. (0.00663) BD*( 1) C 1 - H 3 ( 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 0.2857 0.0202 0.4369 -0.0056 0.6786 -0.0138 -0.0049 -0.0078 -0.0164 0.0046 -0.0115 ( 63.67%) -0.7980* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 -0.0104 -0.0117 -0.0166 136. (0.00477) BD*( 1) C 1 - H 4 ( 36.38%) 0.6032* C 1 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 -0.0029 0.0004 0.2164 0.0219 0.3882 -0.0067 -0.7324 0.0124 -0.0029 0.0055 0.0155 0.0040 -0.0146 ( 63.62%) -0.7976* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0097 -0.0098 0.0182 137. (0.01906) BD*( 1) C 1 - N 13 ( 65.94%) 0.8120* C 1 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) -0.0003 -0.4556 0.0237 -0.0025 -0.8868 -0.0378 -0.0233 -0.0006 0.0440 0.0011 -0.0020 0.0036 0.0003 -0.0347 0.0198 ( 34.06%) -0.5836* N 13 s( 25.47%)p 2.92( 74.50%)d 0.00( 0.03%) 0.0000 -0.5047 0.0036 -0.0001 0.8620 0.0020 0.0155 0.0001 -0.0410 -0.0006 -0.0005 0.0023 -0.0002 -0.0155 0.0087 138. (0.00475) BD*( 1) C 5 - H 7 ( 36.70%) 0.6058* C 5 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 -0.5120 -0.0033 0.0004 -0.8568 0.0048 -0.0489 0.0267 -0.0063 -0.0002 -0.0064 -0.0005 0.0001 -0.0191 0.0111 ( 63.30%) -0.7956* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0227 -0.0034 -0.0001 139. (0.00457) BD*( 1) C 5 - H 8 ( 36.68%) 0.6056* C 5 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0026 0.0004 0.2909 -0.0143 0.3871 0.0184 -0.7068 0.0121 -0.0056 0.0127 0.0122 -0.0006 -0.0135 ( 63.32%) -0.7958* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0055 -0.0138 0.0174 140. (0.00645) BD*( 1) C 5 - H 9 ( 35.78%) 0.5982* C 5 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0037 0.0003 0.2829 -0.0148 0.3877 0.0160 0.7067 -0.0124 -0.0057 -0.0122 -0.0119 -0.0005 -0.0131 ( 64.22%) -0.8014* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 -0.0054 -0.0125 -0.0188 141. (0.01841) BD*( 1) C 5 - N 13 ( 66.41%) 0.8149* C 5 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) -0.0003 -0.4514 0.0237 -0.0025 0.3157 0.0141 -0.8324 -0.0350 0.0007 -0.0017 0.0233 0.0002 0.0000 0.0263 0.0202 ( 33.59%) -0.5796* N 13 s( 25.41%)p 2.93( 74.56%)d 0.00( 0.03%) 0.0000 -0.5041 0.0022 -0.0001 -0.3097 -0.0001 0.8060 0.0007 -0.0037 -0.0007 0.0100 -0.0005 0.0008 0.0114 0.0087 142. (0.00457) BD*( 1) C 6 - H 10 ( 36.31%) 0.6025* C 6 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 -0.5143 -0.0028 0.0004 0.2251 -0.0139 0.4107 -0.0206 -0.7176 -0.0062 -0.0062 0.0095 0.0166 0.0038 -0.0093 ( 63.69%) -0.7981* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0039 -0.0081 0.0211 143. (0.00520) BD*( 1) C 6 - H 11 ( 36.53%) 0.6044* C 6 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 -0.5129 -0.0036 0.0004 -0.8530 0.0049 -0.0252 -0.0125 0.0859 -0.0230 0.0009 0.0071 0.0004 -0.0191 0.0104 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 0.0228 0.0026 0.0018 144. (0.00514) BD*( 1) C 6 - H 12 ( 36.65%) 0.6054* C 6 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 -0.5126 -0.0036 0.0004 0.3340 -0.0151 -0.7900 0.0000 0.0204 -0.0220 0.0155 -0.0014 0.0039 0.0121 0.0112 ( 63.35%) -0.7959* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0067 0.0217 0.0035 145. (0.01702) BD*( 1) C 6 - N 13 ( 65.93%) 0.8120* C 6 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) 0.0003 0.4576 -0.0232 0.0025 -0.3295 -0.0145 -0.4523 -0.0208 -0.6884 -0.0274 0.0135 0.0200 0.0273 -0.0043 0.0165 ( 34.07%) -0.5837* N 13 s( 25.64%)p 2.90( 74.33%)d 0.00( 0.03%) 0.0000 0.5063 -0.0026 0.0000 0.3201 0.0000 0.4426 -0.0003 0.6670 0.0027 0.0060 0.0088 0.0126 -0.0021 0.0077 146. (0.08997) BD*( 1) N 13 - C 14 ( 32.72%) 0.5720* N 13 s( 23.48%)p 3.26( 76.49%)d 0.00( 0.03%) 0.0000 -0.4845 -0.0026 -0.0002 -0.2411 0.0011 -0.3922 0.0029 0.7436 -0.0031 -0.0037 0.0070 0.0120 0.0020 -0.0100 ( 67.28%) -0.8202* C 14 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.18%) -0.0003 -0.4501 0.0135 0.0006 0.2911 0.0063 0.4346 0.0050 -0.7220 -0.0208 -0.0089 0.0198 0.0286 0.0042 -0.0217 147. (0.02207) BD*( 1) C 14 - H 15 ( 37.08%) 0.6089* C 14 s( 27.90%)p 2.58( 72.03%)d 0.00( 0.06%) 0.0002 -0.5281 -0.0120 0.0000 -0.8472 0.0177 0.0349 -0.0158 0.0070 0.0283 0.0038 -0.0029 0.0004 -0.0200 0.0144 ( 62.92%) -0.7932* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0046 0.0232 0.0008 -0.0027 148. (0.01893) BD*( 1) C 14 - H 16 ( 37.67%) 0.6137* C 14 s( 28.24%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 -0.5312 -0.0173 0.0002 0.2984 -0.0249 -0.7913 0.0063 -0.0265 0.0171 0.0155 0.0017 -0.0041 0.0143 0.0133 ( 62.33%) -0.7895* H 16 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0034 -0.0052 0.0229 -0.0001 149. (0.00724) BD*( 1) C 14 - O 18 ( 66.10%) 0.8130* C 14 s( 23.71%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0506 0.0000 -0.3252 -0.0030 -0.4243 -0.0220 -0.6869 -0.0491 0.0157 0.0271 0.0329 -0.0039 0.0189 ( 33.90%) -0.5822* O 18 s( 32.28%)p 2.10( 67.64%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 0.2575 0.0073 0.4319 0.0008 0.6508 0.0049 -0.0003 0.0047 0.0237 -0.0110 0.0094 150. (0.00587) BD*( 1) H 17 - O 18 ( 76.26%) 0.8733* H 17 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0032 0.0359 -0.0195 0.0249 ( 23.74%) -0.4872* O 18 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) -0.0002 0.4698 -0.0156 0.0014 -0.6936 -0.0168 0.3813 -0.0102 -0.3882 -0.0278 -0.0229 0.0035 -0.0014 0.0010 -0.0140 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 ======================================================================================== 13. BD ( 1) N 13 - C 14 147.7 57.6 -- -- -- 35.5 235.9 3.3 14. BD ( 1) C 14 - H 15 88.9 358.5 92.4 358.7 3.6 -- -- -- 15. BD ( 1) C 14 - H 16 86.1 109.0 89.4 109.2 3.2 -- -- -- 16. BD ( 1) C 14 - O 18 142.9 236.1 143.0 233.7 1.5 37.7 58.5 1.6 17. BD ( 1) H 17 - O 18 65.3 329.4 -- -- -- 117.4 152.4 3.8 24. LP ( 1) O 18 -- -- 115.2 296.2 -- -- -- -- 25. LP ( 2) O 18 -- -- 55.0 222.6 -- -- -- -- 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 /141. BD*( 1) C 5 - N 13 2.66 0.78 0.041 2. BD ( 1) C 1 - H 3 /145. BD*( 1) C 6 - N 13 2.76 0.78 0.042 3. BD ( 1) C 1 - H 4 /146. BD*( 1) N 13 - C 14 2.70 0.73 0.040 4. BD ( 1) C 1 - N 13 / 49. RY*( 2) C 5 0.93 1.59 0.034 4. BD ( 1) C 1 - N 13 / 58. RY*( 1) C 6 1.07 1.61 0.037 4. BD ( 1) C 1 - N 13 /104. RY*( 3) C 14 1.13 1.69 0.039 4. BD ( 1) C 1 - N 13 /138. BD*( 1) C 5 - H 7 1.05 1.19 0.032 4. BD ( 1) C 1 - N 13 /141. BD*( 1) C 5 - N 13 0.67 0.98 0.023 4. BD ( 1) C 1 - N 13 /143. BD*( 1) C 6 - H 11 1.11 1.18 0.032 4. BD ( 1) C 1 - N 13 /145. BD*( 1) C 6 - N 13 0.65 0.98 0.023 4. BD ( 1) C 1 - N 13 /147. BD*( 1) C 14 - H 15 0.64 1.19 0.025 5. BD ( 1) C 5 - H 7 /137. BD*( 1) C 1 - N 13 2.67 0.77 0.041 6. BD ( 1) C 5 - H 8 /146. BD*( 1) N 13 - C 14 2.62 0.72 0.040 7. BD ( 1) C 5 - H 9 /145. BD*( 1) C 6 - N 13 2.75 0.77 0.041 8. BD ( 1) C 5 - N 13 / 27. RY*( 2) C 1 0.93 1.60 0.034 8. BD ( 1) C 5 - N 13 / 58. RY*( 1) C 6 0.85 1.60 0.033 8. BD ( 1) C 5 - N 13 /102. RY*( 1) C 14 0.78 1.78 0.033 8. BD ( 1) C 5 - N 13 /134. BD*( 1) C 1 - H 2 1.15 1.17 0.033 8. BD ( 1) C 5 - N 13 /137. BD*( 1) C 1 - N 13 0.67 0.97 0.023 8. BD ( 1) C 5 - N 13 /144. BD*( 1) C 6 - H 12 1.14 1.18 0.033 8. BD ( 1) C 5 - N 13 /145. BD*( 1) C 6 - N 13 0.66 0.97 0.023 8. BD ( 1) C 5 - N 13 /148. BD*( 1) C 14 - H 16 0.77 1.16 0.027 9. BD ( 1) C 6 - H 10 /146. BD*( 1) N 13 - C 14 2.59 0.73 0.040 10. BD ( 1) C 6 - H 11 /137. BD*( 1) C 1 - N 13 2.73 0.78 0.041 11. BD ( 1) C 6 - H 12 /141. BD*( 1) C 5 - N 13 2.69 0.78 0.041 12. BD ( 1) C 6 - N 13 / 27. RY*( 2) C 1 0.99 1.60 0.036 12. BD ( 1) C 6 - N 13 / 49. RY*( 2) C 5 1.00 1.59 0.036 12. BD ( 1) C 6 - N 13 /135. BD*( 1) C 1 - H 3 1.09 1.19 0.032 12. BD ( 1) C 6 - N 13 /137. BD*( 1) C 1 - N 13 0.68 0.98 0.023 12. BD ( 1) C 6 - N 13 /140. BD*( 1) C 5 - H 9 1.01 1.21 0.031 12. BD ( 1) C 6 - N 13 /141. BD*( 1) C 5 - N 13 0.68 0.98 0.023 12. BD ( 1) C 6 - N 13 /149. BD*( 1) C 14 - O 18 1.68 1.06 0.038 13. BD ( 1) N 13 - C 14 / 26. RY*( 1) C 1 1.16 1.51 0.038 13. BD ( 1) N 13 - C 14 / 48. RY*( 1) C 5 1.22 1.54 0.039 13. BD ( 1) N 13 - C 14 / 59. RY*( 2) C 6 1.29 1.57 0.040 13. BD ( 1) N 13 - C 14 /125. RY*( 2) O 18 0.55 1.80 0.028 13. BD ( 1) N 13 - C 14 /136. BD*( 1) C 1 - H 4 1.23 1.16 0.034 13. BD ( 1) N 13 - C 14 /137. BD*( 1) C 1 - N 13 0.55 0.95 0.020 13. BD ( 1) N 13 - C 14 /139. BD*( 1) C 5 - H 8 1.19 1.16 0.033 13. BD ( 1) N 13 - C 14 /141. BD*( 1) C 5 - N 13 0.57 0.95 0.021 13. BD ( 1) N 13 - C 14 /142. BD*( 1) C 6 - H 10 1.18 1.16 0.033 14. BD ( 1) C 14 - H 15 /124. RY*( 1) O 18 1.02 1.73 0.038 14. BD ( 1) C 14 - H 15 /137. BD*( 1) C 1 - N 13 2.58 0.79 0.040 14. BD ( 1) C 14 - H 15 /150. BD*( 1) H 17 - O 18 2.22 1.01 0.042 15. BD ( 1) C 14 - H 16 /124. RY*( 1) O 18 0.51 1.74 0.027 15. BD ( 1) C 14 - H 16 /141. BD*( 1) C 5 - N 13 2.32 0.80 0.039 16. BD ( 1) C 14 - O 18 /145. BD*( 1) C 6 - N 13 0.97 1.14 0.030 17. BD ( 1) H 17 - O 18 /102. RY*( 1) C 14 0.96 1.78 0.037 17. BD ( 1) H 17 - O 18 /103. RY*( 2) C 14 0.86 1.92 0.036 17. BD ( 1) H 17 - O 18 /146. BD*( 1) N 13 - C 14 0.51 0.93 0.020 17. BD ( 1) H 17 - O 18 /147. BD*( 1) C 14 - H 15 1.86 1.18 0.042 17. BD ( 1) H 17 - O 18 /148. BD*( 1) C 14 - H 16 0.63 1.17 0.024 18. CR ( 1) C 1 / 36. RY*( 1) H 2 0.51 10.76 0.066 18. CR ( 1) C 1 / 40. RY*( 1) H 3 0.57 10.79 0.070 18. CR ( 1) C 1 / 44. RY*( 1) H 4 0.54 10.76 0.068 19. CR ( 1) C 5 / 68. RY*( 1) H 7 0.52 10.76 0.067 19. CR ( 1) C 5 / 72. RY*( 1) H 8 0.52 10.76 0.067 19. CR ( 1) C 5 / 76. RY*( 1) H 9 0.61 10.80 0.073 19. CR ( 1) C 5 / 99. RY*( 8) N 13 0.78 11.24 0.084 20. CR ( 1) C 6 / 80. RY*( 1) H 10 0.54 10.76 0.068 20. CR ( 1) C 6 / 84. RY*( 1) H 11 0.53 10.77 0.068 20. CR ( 1) C 6 / 88. RY*( 1) H 12 0.52 10.76 0.067 21. CR ( 1) N 13 / 28. RY*( 3) C 1 0.89 15.31 0.104 21. CR ( 1) N 13 / 50. RY*( 3) C 5 0.85 15.33 0.102 21. CR ( 1) N 13 / 60. RY*( 3) C 6 0.78 15.38 0.098 22. CR ( 1) C 14 /100. RY*( 9) N 13 0.54 11.21 0.069 22. CR ( 1) C 14 /149. BD*( 1) C 14 - O 18 0.52 10.51 0.066 22. CR ( 1) C 14 /150. BD*( 1) H 17 - O 18 0.54 10.65 0.067 23. CR ( 1) O 18 /102. RY*( 1) C 14 0.89 20.04 0.120 23. CR ( 1) O 18 /103. RY*( 2) C 14 0.59 20.18 0.097 23. CR ( 1) O 18 /104. RY*( 3) C 14 0.91 19.94 0.121 24. LP ( 1) O 18 /102. RY*( 1) C 14 0.89 1.64 0.034 24. LP ( 1) O 18 /103. RY*( 2) C 14 0.66 1.78 0.031 24. LP ( 1) O 18 /104. RY*( 3) C 14 0.71 1.54 0.030 24. LP ( 1) O 18 /105. RY*( 4) C 14 0.73 2.45 0.038 24. LP ( 1) O 18 /122. RY*( 3) H 17 0.62 2.60 0.036 24. LP ( 1) O 18 /147. BD*( 1) C 14 - H 15 1.21 1.04 0.032 24. LP ( 1) O 18 /148. BD*( 1) C 14 - H 16 3.97 1.02 0.057 25. LP ( 2) O 18 /102. RY*( 1) C 14 0.69 1.37 0.028 25. LP ( 2) O 18 /103. RY*( 2) C 14 0.70 1.51 0.030 25. LP ( 2) O 18 /107. RY*( 6) C 14 0.96 1.84 0.039 25. LP ( 2) O 18 /120. RY*( 1) H 17 1.00 1.77 0.039 25. LP ( 2) O 18 /121. RY*( 2) H 17 1.02 2.32 0.045 25. LP ( 2) O 18 /145. BD*( 1) C 6 - N 13 0.58 0.56 0.016 25. LP ( 2) O 18 /146. BD*( 1) N 13 - C 14 18.95 0.51 0.088 25. LP ( 2) O 18 /147. BD*( 1) C 14 - H 15 2.97 0.77 0.043 25. LP ( 2) O 18 /148. BD*( 1) C 14 - H 16 0.83 0.75 0.023 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) C 1 - H 2 1.99112 -0.71043 141(v) 2. BD ( 1) C 1 - H 3 1.99098 -0.70876 145(v) 3. BD ( 1) C 1 - H 4 1.99046 -0.70833 146(v) 4. BD ( 1) C 1 - N 13 1.98524 -0.90699 104(v),143(v),58(v),138(v) 49(v),141(g),145(g),147(v) 5. BD ( 1) C 5 - H 7 1.99083 -0.70257 137(v) 6. BD ( 1) C 5 - H 8 1.99048 -0.70346 146(v) 7. BD ( 1) C 5 - H 9 1.99057 -0.69941 145(v) 8. BD ( 1) C 5 - N 13 1.98442 -0.89990 134(v),144(v),27(v),58(v) 102(v),148(v),137(g),145(g) 9. BD ( 1) C 6 - H 10 1.99029 -0.70908 146(v) 10. BD ( 1) C 6 - H 11 1.99060 -0.71000 137(v) 11. BD ( 1) C 6 - H 12 1.99084 -0.71068 141(v) 12. BD ( 1) C 6 - N 13 1.98454 -0.90895 149(v),135(v),140(v),49(v) 27(v),137(g),141(g) 13. BD ( 1) N 13 - C 14 1.98195 -0.87682 59(v),136(v),48(v),139(v) 142(v),26(v),141(g),137(g) 125(v) 14. BD ( 1) C 14 - H 15 1.98441 -0.71933 137(v),150(v),124(v) 15. BD ( 1) C 14 - H 16 1.99024 -0.73185 141(v),124(v) 16. BD ( 1) C 14 - O 18 1.99697 -1.06959 145(v) 17. BD ( 1) H 17 - O 18 1.98889 -0.90664 147(v),102(v),103(v),148(v) 146(v) 18. CR ( 1) C 1 1.99946 -10.28732 40(v),44(v),36(v) 19. CR ( 1) C 5 1.99946 -10.28093 99(v),76(v),72(v),68(v) 20. CR ( 1) C 6 1.99946 -10.28937 80(v),84(v),88(v) 21. CR ( 1) N 13 1.99949 -14.46991 28(v),50(v),60(v) 22. CR ( 1) C 14 1.99939 -10.36049 100(v),150(v),149(g) 23. CR ( 1) O 18 1.99981 -19.16070 104(v),102(v),103(v) 24. LP ( 1) O 18 1.97912 -0.76072 148(v),147(v),102(v),105(v) 104(v),103(v),122(v) 25. LP ( 2) O 18 1.90254 -0.48928 146(v),147(v),121(v),120(v) 107(v),148(v),103(v),102(v) 145(r) 26. RY*( 1) C 1 0.00365 0.63249 27. RY*( 2) C 1 0.00305 0.69562 28. RY*( 3) C 1 0.00152 0.84236 29. RY*( 4) C 1 0.00035 0.93816 30. RY*( 5) C 1 0.00005 2.03120 31. RY*( 6) C 1 0.00002 1.89268 32. RY*( 7) C 1 0.00002 2.37929 33. RY*( 8) C 1 0.00001 2.12470 34. RY*( 9) C 1 0.00000 3.64795 35. RY*( 10) C 1 0.00001 2.02281 36. RY*( 1) H 2 0.00053 0.47122 37. RY*( 2) H 2 0.00006 2.16612 38. RY*( 3) H 2 0.00005 2.15226 39. RY*( 4) H 2 0.00001 2.77998 40. RY*( 1) H 3 0.00141 0.50190 41. RY*( 2) H 3 0.00005 2.16921 42. RY*( 3) H 3 0.00006 2.17587 43. RY*( 4) H 3 0.00000 2.75917 44. RY*( 1) H 4 0.00050 0.47117 45. RY*( 2) H 4 0.00006 2.17724 46. RY*( 3) H 4 0.00005 2.16421 47. RY*( 4) H 4 0.00000 2.77513 48. RY*( 1) C 5 0.00335 0.66764 49. RY*( 2) C 5 0.00310 0.68277 50. RY*( 3) C 5 0.00162 0.86313 51. RY*( 4) C 5 0.00031 0.96046 52. RY*( 5) C 5 0.00002 1.92505 53. RY*( 6) C 5 0.00002 1.97282 54. RY*( 7) C 5 0.00002 2.17742 55. RY*( 8) C 5 0.00002 2.13026 56. RY*( 9) C 5 0.00001 2.10640 57. RY*( 10) C 5 0.00000 3.79728 58. RY*( 1) C 6 0.00303 0.69893 59. RY*( 2) C 6 0.00297 0.69439 60. RY*( 3) C 6 0.00116 0.91446 61. RY*( 4) C 6 0.00027 0.85742 62. RY*( 5) C 6 0.00002 2.00591 63. RY*( 6) C 6 0.00003 2.06794 64. RY*( 7) C 6 0.00002 2.05886 65. RY*( 8) C 6 0.00001 2.12020 66. RY*( 9) C 6 0.00001 1.92872 67. RY*( 10) C 6 0.00000 3.86116 68. RY*( 1) H 7 0.00051 0.48204 69. RY*( 2) H 7 0.00006 2.18104 70. RY*( 3) H 7 0.00005 2.16632 71. RY*( 4) H 7 0.00000 2.78151 72. RY*( 1) H 8 0.00050 0.47668 73. RY*( 2) H 8 0.00006 2.16648 74. RY*( 3) H 8 0.00005 2.17065 75. RY*( 4) H 8 0.00000 2.78923 76. RY*( 1) H 9 0.00105 0.52371 77. RY*( 2) H 9 0.00007 2.19414 78. RY*( 3) H 9 0.00005 2.18583 79. RY*( 4) H 9 0.00001 2.75632 80. RY*( 1) H 10 0.00055 0.46952 81. RY*( 2) H 10 0.00006 2.17350 82. RY*( 3) H 10 0.00005 2.17080 83. RY*( 4) H 10 0.00000 2.77379 84. RY*( 1) H 11 0.00058 0.47824 85. RY*( 2) H 11 0.00005 2.16845 86. RY*( 3) H 11 0.00005 2.16866 87. RY*( 4) H 11 0.00000 2.76827 88. RY*( 1) H 12 0.00058 0.47414 89. RY*( 2) H 12 0.00005 2.16494 90. RY*( 3) H 12 0.00005 2.17201 91. RY*( 4) H 12 0.00000 2.76847 92. RY*( 1) N 13 0.00128 1.23620 93. RY*( 2) N 13 0.00087 1.22348 94. RY*( 3) N 13 0.00068 1.71548 95. RY*( 4) N 13 0.00065 1.77941 96. RY*( 5) N 13 0.00058 2.04184 97. RY*( 6) N 13 0.00055 2.10996 98. RY*( 7) N 13 0.00042 1.94848 99. RY*( 8) N 13 0.00029 0.96187 100. RY*( 9) N 13 0.00020 0.84711 101. RY*( 10) N 13 0.00001 3.81431 102. RY*( 1) C 14 0.00541 0.87575 103. RY*( 2) C 14 0.00513 1.01719 104. RY*( 3) C 14 0.00280 0.78200 105. RY*( 4) C 14 0.00163 1.69183 106. RY*( 5) C 14 0.00103 1.61650 107. RY*( 6) C 14 0.00064 1.34852 108. RY*( 7) C 14 0.00011 2.45006 109. RY*( 8) C 14 0.00001 2.52503 110. RY*( 9) C 14 0.00001 2.44788 111. RY*( 10) C 14 0.00001 2.28560 112. RY*( 1) H 15 0.00124 0.49074 113. RY*( 2) H 15 0.00006 2.17439 114. RY*( 3) H 15 0.00003 2.26187 115. RY*( 4) H 15 0.00001 2.75040 116. RY*( 1) H 16 0.00100 0.47104 117. RY*( 2) H 16 0.00008 2.13100 118. RY*( 3) H 16 0.00004 2.26087 119. RY*( 4) H 16 0.00001 2.76410 120. RY*( 1) H 17 0.00123 1.27913 121. RY*( 2) H 17 0.00081 1.83458 122. RY*( 3) H 17 0.00064 1.84269 123. RY*( 4) H 17 0.00001 2.71617 124. RY*( 1) O 18 0.00185 1.01097 125. RY*( 2) O 18 0.00125 0.92562 126. RY*( 3) O 18 0.00015 1.39477 127. RY*( 4) O 18 0.00006 1.01348 128. RY*( 5) O 18 0.00002 1.84878 129. RY*( 6) O 18 0.00000 2.18527 130. RY*( 7) O 18 0.00001 2.17746 131. RY*( 8) O 18 0.00000 2.06091 132. RY*( 9) O 18 0.00000 3.52871 133. RY*( 10) O 18 0.00000 1.93258 134. BD*( 1) C 1 - H 2 0.00505 0.27345 135. BD*( 1) C 1 - H 3 0.00663 0.28330 136. BD*( 1) C 1 - H 4 0.00477 0.28050 137. BD*( 1) C 1 - N 13 0.01906 0.07147 138. BD*( 1) C 5 - H 7 0.00475 0.28338 139. BD*( 1) C 5 - H 8 0.00457 0.28448 140. BD*( 1) C 5 - H 9 0.00645 0.29789 141. BD*( 1) C 5 - N 13 0.01841 0.07061 142. BD*( 1) C 6 - H 10 0.00457 0.28030 143. BD*( 1) C 6 - H 11 0.00520 0.27739 144. BD*( 1) C 6 - H 12 0.00514 0.27583 145. BD*( 1) C 6 - N 13 0.01702 0.07163 146. BD*( 1) N 13 - C 14 0.08997 0.01920 147. BD*( 1) C 14 - H 15 0.02207 0.27802 148. BD*( 1) C 14 - H 16 0.01893 0.26424 149. BD*( 1) C 14 - O 18 0.00724 0.14642 150. BD*( 1) H 17 - O 18 0.00587 0.28904 ------------------------------- Total Lewis 49.69155 ( 99.3831%) Valence non-Lewis 0.24572 ( 0.4914%) Rydberg non-Lewis 0.06274 ( 0.1255%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-103|SP|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|NL41 1|05-Mar-2014|0||# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connect ivity||Title Card Required||1,1|C,0,-2.81309719,1.2663398,0.09253032|H ,0,-3.19335053,2.28911939,0.08097298|H,0,-3.19233982,0.70711745,-0.761 47197|H,0,-3.10964614,0.77431946,1.01891404|C,0,-0.77230174,-0.1100896 4,0.02188919|C,0,-0.7519161,2.07083658,1.18162779|H,0,0.3174728,-0.069 62378,0.02813082|H,0,-1.13216249,-0.61947753,0.91588322|H,0,-1.1217812 3,-0.61546702,-0.87687999|H,0,-1.02736386,1.56291945,2.1060992|H,0,0.3 3450862,2.11183695,1.09440478|H,0,-1.16650236,3.07976008,1.17744932|N, 0,-1.31094966,1.29974807,0.01787313|C,0,-0.8654748,2.00035656,-1.29425 505|H,0,0.22681419,1.97262151,-1.27277307|H,0,-1.22095256,3.03249228,- 1.21999773|H,0,-2.0842546,1.75892143,-2.79380901|O,0,-1.32832623,1.312 20022,-2.38929845||Version=EM64W-G09RevD.01|HF=-289.3947025|RMSD=6.466 e-009|Dipole=-0.3326235,0.4751426,0.6079728|Quadrupole=2.5268039,2.596 575,-5.123379,-8.5647144,2.8854888,-2.6793719|PG=C01 [X(C4H12N1O1)]||@ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 05 14:22:06 2014.