Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66563/Gau-28992.inp -scrdir=/home/scan-user-1/run/66563/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 28993. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2968503.cx1b/rwf ---------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; --------------------- (NMe3CH2OH)+ MO ecm10 --------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.87978 0.84157 -0.0011 H -0.83267 1.47194 0.89618 H -0.83241 1.46982 -0.89985 C 0.41493 -0.87244 1.2365 H -0.47069 -1.50392 1.23685 H 1.32174 -1.47627 1.21003 H 0.41919 -0.22851 2.11651 C 1.57486 0.92225 -0.00115 H 2.48297 0.31973 -0.00022 H 1.54461 1.54404 -0.8965 H 1.54444 1.54652 0.89247 C 0.41494 -0.87558 -1.23424 H -0.47051 -1.50728 -1.23288 H 0.41888 -0.23387 -2.11588 H 1.32192 -1.4791 -1.2064 N 0.38557 -0.00214 0.00003 O -1.9392 -0.053 -0.00023 H -2.78257 0.42106 0.00126 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879780 0.841574 -0.001096 2 1 0 -0.832665 1.471943 0.896176 3 1 0 -0.832405 1.469821 -0.899850 4 6 0 0.414931 -0.872444 1.236495 5 1 0 -0.470689 -1.503918 1.236854 6 1 0 1.321741 -1.476266 1.210033 7 1 0 0.419192 -0.228505 2.116509 8 6 0 1.574862 0.922250 -0.001148 9 1 0 2.482968 0.319729 -0.000221 10 1 0 1.544605 1.544037 -0.896500 11 1 0 1.544441 1.546518 0.892473 12 6 0 0.414943 -0.875579 -1.234240 13 1 0 -0.470514 -1.507282 -1.232879 14 1 0 0.418875 -0.233865 -2.115881 15 1 0 1.321916 -1.479096 -1.206403 16 7 0 0.385568 -0.002142 0.000031 17 8 0 -1.939200 -0.052998 -0.000232 18 1 0 -2.782570 0.421061 0.001255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097580 0.000000 3 H 1.097587 1.796027 0.000000 4 C 2.479066 2.677399 3.406762 0.000000 5 H 2.683507 3.017091 3.679602 1.087696 0.000000 6 H 3.418466 3.664957 4.215612 1.089773 1.792844 7 H 2.704931 2.438828 3.680928 1.090459 1.786718 8 C 2.455968 2.627459 2.627249 2.469439 3.406350 9 H 3.402999 3.622782 3.622671 2.688405 3.685123 10 H 2.678217 2.978305 2.378171 3.415437 4.231151 11 H 2.678108 2.378279 2.977869 2.691751 3.672126 12 C 2.479025 3.406767 2.677423 2.470737 2.699159 13 H 2.683638 3.679648 3.017452 2.699044 2.469735 14 H 2.704698 3.680845 2.438643 3.412657 3.693940 15 H 3.418441 4.215648 3.664858 2.675519 3.030438 16 N 1.520843 2.111894 2.111852 1.512326 2.125615 17 O 1.386590 2.086483 2.086453 2.782610 2.406673 18 H 1.948704 2.389010 2.390613 3.663740 3.252237 6 7 8 9 10 6 H 0.000000 7 H 1.786953 0.000000 8 C 2.698872 2.672879 0.000000 9 H 2.457389 3.006706 1.089812 0.000000 10 H 3.689090 3.672422 1.090500 1.784032 0.000000 11 H 3.047567 2.432110 1.090502 1.784026 1.788975 12 C 2.675365 3.412659 2.469437 2.688548 2.691607 13 H 3.030010 3.693948 3.406369 3.685169 3.672112 14 H 3.663391 4.232394 2.673014 3.007152 2.432097 15 H 2.416438 3.663418 2.698719 2.457374 3.047124 16 N 2.124516 2.128814 1.506294 2.121954 2.130212 17 O 3.758214 3.173864 3.646881 4.437848 3.935825 18 H 4.680424 3.891981 4.386162 5.266514 4.559768 11 12 13 14 15 11 H 0.000000 12 C 3.415440 0.000000 13 H 4.231177 1.087697 0.000000 14 H 3.672446 1.090460 1.786700 0.000000 15 H 3.689057 1.089774 1.792847 1.786962 0.000000 16 N 2.130208 1.512343 2.125651 2.128823 2.124529 17 O 3.935877 2.782338 2.406533 3.173201 3.758122 18 H 4.558942 3.664944 3.253797 3.893642 4.681436 16 17 18 16 N 0.000000 17 O 2.325324 0.000000 18 H 3.196279 0.967475 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879780 0.841574 -0.001096 2 1 0 -0.832665 1.471943 0.896176 3 1 0 -0.832405 1.469821 -0.899850 4 6 0 0.414931 -0.872444 1.236495 5 1 0 -0.470689 -1.503918 1.236854 6 1 0 1.321741 -1.476266 1.210033 7 1 0 0.419192 -0.228505 2.116509 8 6 0 1.574862 0.922250 -0.001148 9 1 0 2.482968 0.319729 -0.000221 10 1 0 1.544605 1.544037 -0.896500 11 1 0 1.544441 1.546518 0.892473 12 6 0 0.414943 -0.875579 -1.234240 13 1 0 -0.470514 -1.507282 -1.232879 14 1 0 0.418875 -0.233865 -2.115881 15 1 0 1.321916 -1.479096 -1.206403 16 7 0 0.385568 -0.002142 0.000031 17 8 0 -1.939200 -0.052998 -0.000232 18 1 0 -2.782570 0.421060 0.001255 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5728239 2.7358195 2.7254700 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0160454822 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=66092552. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393200162 A.U. after 13 cycles Convg = 0.3451D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34187 -14.64140 -10.46949 -10.41283 -10.40388 Alpha occ. eigenvalues -- -10.40387 -1.23885 -1.17382 -0.92218 -0.91703 Alpha occ. eigenvalues -- -0.90691 -0.79694 -0.73183 -0.69966 -0.69919 Alpha occ. eigenvalues -- -0.66105 -0.63913 -0.60273 -0.58960 -0.58424 Alpha occ. eigenvalues -- -0.57459 -0.57120 -0.57100 -0.54091 -0.46625 Alpha virt. eigenvalues -- -0.11992 -0.09178 -0.06444 -0.06435 -0.05991 Alpha virt. eigenvalues -- -0.04482 -0.02451 -0.01988 -0.01407 -0.00487 Alpha virt. eigenvalues -- -0.00463 0.00332 0.01523 0.02201 0.04012 Alpha virt. eigenvalues -- 0.05269 0.06485 0.29046 0.29927 0.30280 Alpha virt. eigenvalues -- 0.32444 0.33193 0.37564 0.42040 0.42697 Alpha virt. eigenvalues -- 0.47075 0.52044 0.55408 0.55668 0.58000 Alpha virt. eigenvalues -- 0.62185 0.62455 0.63979 0.67183 0.67416 Alpha virt. eigenvalues -- 0.69176 0.70034 0.71258 0.72186 0.72903 Alpha virt. eigenvalues -- 0.73569 0.74558 0.75329 0.78062 0.78481 Alpha virt. eigenvalues -- 0.84817 0.89314 1.00390 1.04524 1.13611 Alpha virt. eigenvalues -- 1.16080 1.24949 1.28001 1.29337 1.31140 Alpha virt. eigenvalues -- 1.31224 1.41961 1.44995 1.56016 1.62154 Alpha virt. eigenvalues -- 1.62386 1.63665 1.64522 1.65706 1.67040 Alpha virt. eigenvalues -- 1.68235 1.70869 1.76672 1.79027 1.82915 Alpha virt. eigenvalues -- 1.82939 1.84634 1.86857 1.86994 1.88239 Alpha virt. eigenvalues -- 1.91260 1.92000 1.92633 1.92966 1.93546 Alpha virt. eigenvalues -- 1.97075 2.09942 2.11731 2.15806 2.21479 Alpha virt. eigenvalues -- 2.23410 2.23951 2.35187 2.37438 2.40697 Alpha virt. eigenvalues -- 2.43392 2.45097 2.46879 2.46972 2.47502 Alpha virt. eigenvalues -- 2.49902 2.50758 2.54053 2.63346 2.67350 Alpha virt. eigenvalues -- 2.68976 2.70137 2.71340 2.74391 2.74597 Alpha virt. eigenvalues -- 2.75409 2.83451 2.98217 3.04608 3.05591 Alpha virt. eigenvalues -- 3.07434 3.21439 3.22082 3.23064 3.24397 Alpha virt. eigenvalues -- 3.24907 3.28042 3.31203 3.32490 3.83843 Alpha virt. eigenvalues -- 4.00474 4.32683 4.33574 4.34319 4.34541 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.34187 -14.64140 -10.46949 -10.41283 -10.40388 1 1 C 1S 0.00000 -0.00001 0.99312 0.00000 -0.00001 2 2S 0.00031 -0.00009 0.04925 -0.00035 -0.00014 3 2PX -0.00026 0.00020 0.00022 -0.00006 -0.00001 4 2PY -0.00023 -0.00015 -0.00099 -0.00004 0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00017 6 3S -0.00209 0.00013 -0.01607 0.00112 0.00058 7 3PX 0.00034 -0.00003 -0.00159 0.00162 0.00004 8 3PY 0.00099 -0.00011 0.00126 0.00092 -0.00031 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00177 10 4XX 0.00006 0.00020 -0.00862 0.00000 -0.00003 11 4YY 0.00009 0.00010 -0.00860 -0.00017 -0.00003 12 4ZZ 0.00002 -0.00001 -0.00861 -0.00014 -0.00004 13 4XY 0.00011 -0.00014 0.00021 -0.00002 -0.00002 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00008 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 16 2 H 1S 0.00004 -0.00003 0.00004 -0.00014 -0.00019 17 2S 0.00000 -0.00005 0.00252 -0.00038 -0.00077 18 3PX 0.00004 -0.00004 0.00008 -0.00009 0.00001 19 3PY 0.00001 0.00004 -0.00001 -0.00006 0.00007 20 3PZ 0.00004 0.00001 0.00011 0.00002 -0.00003 21 3 H 1S 0.00004 -0.00003 0.00004 -0.00014 0.00016 22 2S 0.00000 -0.00005 0.00252 -0.00038 0.00078 23 3PX 0.00004 -0.00004 0.00008 -0.00008 -0.00001 24 3PY 0.00001 0.00004 -0.00001 -0.00006 -0.00005 25 3PZ -0.00004 -0.00001 -0.00011 -0.00002 -0.00001 26 4 C 1S 0.00000 0.00000 -0.00017 -0.00061 0.83593 27 2S -0.00002 -0.00002 -0.00047 -0.00044 0.04221 28 2PX -0.00006 0.00000 0.00012 -0.00010 0.00004 29 2PY 0.00003 0.00016 -0.00010 -0.00009 0.00044 30 2PZ -0.00003 -0.00021 -0.00001 0.00000 -0.00067 31 3S 0.00031 -0.00027 0.00182 0.00158 -0.01411 32 3PX -0.00001 0.00003 -0.00126 0.00106 0.00002 33 3PY -0.00036 -0.00005 0.00100 0.00101 -0.00029 34 3PZ -0.00003 0.00008 -0.00020 -0.00017 0.00153 35 4XX 0.00006 0.00001 -0.00010 -0.00011 -0.00735 36 4YY 0.00001 0.00010 -0.00010 -0.00005 -0.00738 37 4ZZ 0.00002 0.00019 -0.00012 -0.00011 -0.00752 38 4XY -0.00001 0.00000 -0.00008 0.00007 0.00000 39 4XZ 0.00000 0.00000 0.00006 -0.00005 0.00000 40 4YZ 0.00002 -0.00014 -0.00006 -0.00006 0.00007 41 5 H 1S 0.00009 -0.00002 -0.00016 0.00004 0.00004 42 2S -0.00058 0.00000 -0.00043 0.00064 0.00235 43 3PX -0.00001 -0.00001 0.00005 0.00002 -0.00010 44 3PY -0.00006 -0.00004 -0.00006 0.00001 -0.00007 45 3PZ 0.00003 0.00004 -0.00001 0.00000 -0.00009 46 6 H 1S -0.00005 -0.00002 0.00006 -0.00014 0.00002 47 2S -0.00014 -0.00004 0.00065 -0.00041 0.00233 48 3PX 0.00003 0.00001 -0.00002 -0.00006 0.00012 49 3PY 0.00000 -0.00004 0.00001 -0.00007 -0.00008 50 3PZ -0.00001 0.00004 0.00001 0.00000 -0.00009 51 7 H 1S -0.00001 -0.00001 -0.00018 -0.00016 -0.00008 52 2S 0.00017 -0.00004 -0.00048 -0.00047 0.00180 53 3PX -0.00002 0.00000 0.00008 -0.00007 0.00000 54 3PY 0.00002 -0.00002 -0.00005 -0.00004 0.00014 55 3PZ -0.00002 0.00005 0.00003 0.00002 0.00009 56 8 C 1S 0.00000 -0.00001 -0.00015 0.99299 0.00013 57 2S 0.00004 -0.00003 -0.00036 0.04992 -0.00012 58 2PX 0.00003 -0.00022 0.00012 -0.00072 0.00000 59 2PY 0.00004 -0.00017 -0.00006 -0.00051 0.00002 60 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00015 61 3S -0.00046 -0.00008 0.00131 -0.01586 0.00048 62 3PX 0.00028 0.00001 -0.00103 0.00114 -0.00005 63 3PY -0.00007 0.00002 0.00068 0.00073 -0.00026 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00156 65 4XX -0.00004 0.00018 0.00001 -0.00891 -0.00004 66 4YY 0.00002 0.00011 -0.00013 -0.00886 -0.00002 67 4ZZ -0.00001 0.00001 -0.00014 -0.00880 -0.00003 68 4XY 0.00000 0.00015 -0.00004 -0.00009 0.00002 69 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 70 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00011 71 9 H 1S -0.00001 -0.00003 0.00005 -0.00006 -0.00004 72 2S -0.00004 -0.00004 0.00052 0.00240 -0.00012 73 3PX -0.00001 0.00005 -0.00002 0.00010 0.00000 74 3PY 0.00000 0.00002 0.00000 -0.00015 0.00001 75 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00010 76 10 H 1S 0.00004 -0.00003 -0.00011 -0.00005 0.00013 77 2S 0.00006 -0.00004 -0.00049 0.00249 0.00072 78 3PX -0.00001 0.00004 0.00007 -0.00007 0.00001 79 3PY 0.00000 0.00004 -0.00003 0.00007 -0.00004 80 3PZ 0.00001 -0.00001 -0.00002 -0.00016 -0.00002 81 11 H 1S 0.00004 -0.00003 -0.00011 -0.00005 -0.00016 82 2S 0.00006 -0.00004 -0.00048 0.00249 -0.00068 83 3PX -0.00001 0.00004 0.00007 -0.00007 -0.00001 84 3PY 0.00000 0.00004 -0.00003 0.00007 0.00006 85 3PZ -0.00001 0.00001 0.00002 0.00016 -0.00004 86 12 C 1S 0.00000 0.00000 -0.00017 -0.00061 -0.53609 87 2S -0.00002 -0.00002 -0.00047 -0.00044 -0.02726 88 2PX -0.00006 0.00000 0.00012 -0.00010 -0.00003 89 2PY 0.00003 0.00016 -0.00010 -0.00009 -0.00024 90 2PZ 0.00003 0.00021 0.00001 0.00000 -0.00048 91 3S 0.00031 -0.00027 0.00182 0.00158 0.00980 92 3PX -0.00001 0.00003 -0.00126 0.00106 0.00000 93 3PY -0.00036 -0.00005 0.00100 0.00101 -0.00018 94 3PZ 0.00003 -0.00008 0.00020 0.00016 0.00158 95 4XX 0.00006 0.00001 -0.00010 -0.00011 0.00464 96 4YY 0.00001 0.00010 -0.00009 -0.00005 0.00466 97 4ZZ 0.00002 0.00018 -0.00012 -0.00011 0.00483 98 4XY 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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 126 127 128 129 130 126 4YY 0.00110 127 4ZZ -0.00009 0.00155 128 4XY 0.00000 0.00000 0.00139 129 4XZ 0.00000 0.00000 0.00000 0.00092 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00133 131 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00003 0.00000 0.00001 0.00000 0.00000 137 3PX -0.00005 -0.00005 0.00001 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 2.07453 132 2S -0.04065 0.49369 133 2PX 0.00000 0.00000 0.52936 134 2PY 0.00000 0.00000 0.00000 0.65609 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.84714 136 3S -0.03939 0.42801 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.13017 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.20536 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.30919 140 4XX -0.00059 0.00178 0.00000 0.00000 0.00000 141 4YY -0.00035 -0.00627 0.00000 0.00000 0.00000 142 4ZZ -0.00038 -0.00579 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 -0.00142 0.02360 0.06627 0.02282 0.00000 147 2S 0.00019 -0.00369 0.01693 0.00553 0.00000 148 3PX -0.00039 0.00504 0.00351 0.00370 0.00000 149 3PY -0.00016 0.00211 0.00317 0.00015 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00379 136 137 138 139 140 136 3S 0.72127 137 3PX 0.00000 0.13038 138 3PY 0.00000 0.00000 0.25721 139 3PZ 0.00000 0.00000 0.00000 0.45138 140 4XX 0.00252 0.00000 0.00000 0.00000 0.00044 141 4YY -0.01920 0.00000 0.00000 0.00000 -0.00005 142 4ZZ -0.00710 0.00000 0.00000 0.00000 0.00003 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 0.01810 0.06525 0.03010 0.00000 0.00006 147 2S -0.02789 0.02794 0.01208 0.00000 0.00002 148 3PX 0.00297 0.00016 0.00170 0.00000 0.00000 149 3PY 0.00222 0.00105 0.00120 0.00000 0.00004 150 3PZ 0.00000 0.00000 0.00000 0.00546 0.00000 141 142 143 144 145 141 4YY 0.00325 142 4ZZ 0.00001 0.00041 143 4XY 0.00000 0.00000 0.00141 144 4XZ 0.00000 0.00000 0.00000 0.00011 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00146 146 18 H 1S 0.00253 -0.00061 0.00339 0.00000 0.00000 147 2S 0.00214 -0.00020 0.00033 0.00000 0.00000 148 3PX 0.00027 -0.00008 0.00012 0.00000 0.00000 149 3PY 0.00005 -0.00002 -0.00005 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00021 146 147 148 149 150 146 18 H 1S 0.20180 147 2S 0.05515 0.04126 148 3PX 0.00000 0.00000 0.00155 149 3PY 0.00000 0.00000 0.00000 0.00088 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00089 Gross orbital populations: 1 1 1 C 1S 1.99216 2 2S 0.70380 3 2PX 0.56930 4 2PY 0.65571 5 2PZ 0.78720 6 3S 0.47863 7 3PX 0.09684 8 3PY 0.16376 9 3PZ 0.31157 10 4XX 0.00298 11 4YY -0.00697 12 4ZZ -0.00954 13 4XY 0.02305 14 4XZ 0.00920 15 4YZ 0.01946 16 2 H 1S 0.53671 17 2S 0.29776 18 3PX 0.00114 19 3PY 0.00398 20 3PZ 0.00610 21 3 H 1S 0.53670 22 2S 0.29775 23 3PX 0.00114 24 3PY 0.00396 25 3PZ 0.00611 26 4 C 1S 1.99208 27 2S 0.69515 28 2PX 0.77339 29 2PY 0.69783 30 2PZ 0.62049 31 3S 0.60693 32 3PX 0.35286 33 3PY 0.27649 34 3PZ 0.18499 35 4XX -0.00814 36 4YY -0.01197 37 4ZZ -0.00590 38 4XY 0.00963 39 4XZ 0.00177 40 4YZ 0.01380 41 5 H 1S 0.52154 42 2S 0.26154 43 3PX 0.00654 44 3PY 0.00404 45 3PZ 0.00167 46 6 H 1S 0.52647 47 2S 0.28500 48 3PX 0.00611 49 3PY 0.00411 50 3PZ 0.00165 51 7 H 1S 0.52704 52 2S 0.28862 53 3PX 0.00235 54 3PY 0.00344 55 3PZ 0.00608 56 8 C 1S 1.99208 57 2S 0.69428 58 2PX 0.63831 59 2PY 0.69010 60 2PZ 0.76540 61 3S 0.60592 62 3PX 0.20398 63 3PY 0.26123 64 3PZ 0.34803 65 4XX -0.00575 66 4YY -0.01176 67 4ZZ -0.00863 68 4XY 0.01362 69 4XZ 0.00179 70 4YZ 0.01028 71 9 H 1S 0.52476 72 2S 0.27835 73 3PX 0.00634 74 3PY 0.00326 75 3PZ 0.00230 76 10 H 1S 0.52589 77 2S 0.28220 78 3PX 0.00173 79 3PY 0.00414 80 3PZ 0.00603 81 11 H 1S 0.52590 82 2S 0.28221 83 3PX 0.00173 84 3PY 0.00415 85 3PZ 0.00601 86 12 C 1S 1.99208 87 2S 0.69515 88 2PX 0.77339 89 2PY 0.69733 90 2PZ 0.62099 91 3S 0.60695 92 3PX 0.35285 93 3PY 0.27594 94 3PZ 0.18555 95 4XX -0.00814 96 4YY -0.01196 97 4ZZ -0.00591 98 4XY 0.00964 99 4XZ 0.00177 100 4YZ 0.01381 101 13 H 1S 0.52154 102 2S 0.26151 103 3PX 0.00654 104 3PY 0.00404 105 3PZ 0.00167 106 14 H 1S 0.52704 107 2S 0.28860 108 3PX 0.00235 109 3PY 0.00343 110 3PZ 0.00610 111 15 H 1S 0.52647 112 2S 0.28500 113 3PX 0.00611 114 3PY 0.00410 115 3PZ 0.00166 116 16 N 1S 1.99178 117 2S 0.78122 118 2PX 0.82307 119 2PY 0.82182 120 2PZ 0.82834 121 3S 0.89128 122 3PX 0.40705 123 3PY 0.41582 124 3PZ 0.42863 125 4XX -0.00363 126 4YY -0.00532 127 4ZZ -0.00284 128 4XY 0.01264 129 4XZ 0.00790 130 4YZ 0.01221 131 17 O 1S 1.99237 132 2S 0.89055 133 2PX 0.81757 134 2PY 0.95676 135 2PZ 1.16569 136 3S 0.98311 137 3PX 0.39755 138 3PY 0.57046 139 3PZ 0.74426 140 4XX 0.00646 141 4YY -0.00706 142 4ZZ -0.01413 143 4XY 0.01098 144 4XZ 0.00145 145 4YZ 0.00310 146 18 H 1S 0.47960 147 2S 0.11794 148 3PX 0.01866 149 3PY 0.01082 150 3PZ 0.01031 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.702934 0.385490 0.385530 -0.038956 -0.005744 0.003905 2 H 0.385490 0.577947 -0.046768 -0.007952 -0.000190 -0.000082 3 H 0.385530 -0.046768 0.577966 0.005107 0.000273 -0.000135 4 C -0.038956 -0.007952 0.005107 4.939350 0.390773 0.390346 5 H -0.005744 -0.000190 0.000273 0.390773 0.467773 -0.021792 6 H 0.003905 -0.000082 -0.000135 0.390346 -0.021792 0.505839 7 H -0.002217 0.004104 -0.000080 0.387631 -0.021471 -0.024493 8 C -0.041662 -0.001175 -0.001164 -0.042115 0.003522 -0.003235 9 H 0.003576 -0.000104 -0.000104 -0.003019 0.000018 0.003158 10 H -0.003425 -0.000774 0.004547 0.004007 -0.000179 0.000022 11 H -0.003425 0.004545 -0.000775 -0.003435 0.000012 -0.000392 12 C -0.038986 0.005106 -0.007955 -0.046420 -0.002402 -0.003527 13 H -0.005749 0.000272 -0.000188 -0.002400 0.002623 -0.000408 14 H -0.002213 -0.000080 0.004105 0.003830 0.000031 0.000045 15 H 0.003904 -0.000135 -0.000082 -0.003529 -0.000408 0.003255 16 N 0.221513 -0.036454 -0.036541 0.228374 -0.027511 -0.029370 17 O 0.251857 -0.035955 -0.036000 -0.002346 0.010250 0.000195 18 H -0.019186 -0.002124 -0.002074 0.000175 -0.000242 0.000000 7 8 9 10 11 12 1 C -0.002217 -0.041662 0.003576 -0.003425 -0.003425 -0.038986 2 H 0.004104 -0.001175 -0.000104 -0.000774 0.004545 0.005106 3 H -0.000080 -0.001164 -0.000104 0.004547 -0.000775 -0.007955 4 C 0.387631 -0.042115 -0.003019 0.004007 -0.003435 -0.046420 5 H -0.021471 0.003522 0.000018 -0.000179 0.000012 -0.002402 6 H -0.024493 -0.003235 0.003158 0.000022 -0.000392 -0.003527 7 H 0.510622 -0.002969 -0.000420 0.000013 0.003288 0.003830 8 C -0.002969 4.919935 0.392233 0.388988 0.388986 -0.042129 9 H -0.000420 0.392233 0.493753 -0.022774 -0.022775 -0.003018 10 H 0.000013 0.388988 -0.022774 0.502713 -0.023750 -0.003433 11 H 0.003288 0.388986 -0.022775 -0.023750 0.502735 0.004007 12 C 0.003830 -0.042129 -0.003018 -0.003433 0.004007 4.939351 13 H 0.000031 0.003521 0.000018 0.000012 -0.000179 0.390781 14 H -0.000202 -0.002969 -0.000419 0.003288 0.000013 0.387629 15 H 0.000045 -0.003236 0.003160 -0.000392 0.000022 0.390346 16 N -0.029463 0.240348 -0.028194 -0.028874 -0.028873 0.228421 17 O -0.000694 0.002133 -0.000078 0.000007 0.000007 -0.002349 18 H -0.000026 -0.000130 0.000004 -0.000003 -0.000003 0.000174 13 14 15 16 17 18 1 C -0.005749 -0.002213 0.003904 0.221513 0.251857 -0.019186 2 H 0.000272 -0.000080 -0.000135 -0.036454 -0.035955 -0.002124 3 H -0.000188 0.004105 -0.000082 -0.036541 -0.036000 -0.002074 4 C -0.002400 0.003830 -0.003529 0.228374 -0.002346 0.000175 5 H 0.002623 0.000031 -0.000408 -0.027511 0.010250 -0.000242 6 H -0.000408 0.000045 0.003255 -0.029370 0.000195 0.000000 7 H 0.000031 -0.000202 0.000045 -0.029463 -0.000694 -0.000026 8 C 0.003521 -0.002969 -0.003236 0.240348 0.002133 -0.000130 9 H 0.000018 -0.000419 0.003160 -0.028194 -0.000078 0.000004 10 H 0.000012 0.003288 -0.000392 -0.028874 0.000007 -0.000003 11 H -0.000179 0.000013 0.000022 -0.028873 0.000007 -0.000003 12 C 0.390781 0.387629 0.390346 0.228421 -0.002349 0.000174 13 H 0.467740 -0.021467 -0.021794 -0.027498 0.010228 -0.000241 14 H -0.021467 0.510590 -0.024493 -0.029463 -0.000695 -0.000026 15 H -0.021794 -0.024493 0.505852 -0.029370 0.000195 0.000000 16 N -0.027498 -0.029463 -0.029370 6.878270 -0.060041 0.004695 17 O 0.010228 -0.000695 0.000195 -0.060041 8.082733 0.299680 18 H -0.000241 -0.000026 0.000000 0.004695 0.299680 0.356660 Mulliken atomic charges: 1 1 C 0.202853 2 H 0.154329 3 H 0.154340 4 C -0.199422 5 H 0.204664 6 H 0.176667 7 H 0.172471 8 C -0.198881 9 H 0.184985 10 H 0.180006 11 H 0.179991 12 C -0.199426 13 H 0.204696 14 H 0.172495 15 H 0.176660 16 N -0.409971 17 O -0.519126 18 H 0.362667 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.511522 4 C 0.354380 8 C 0.346102 12 C 0.354426 16 N -0.409971 17 O -0.156459 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 601.2592 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8172 Y= 1.3511 Z= 0.0022 Tot= 1.5790 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3908 YY= -30.3464 ZZ= -31.3143 XY= -3.2061 XZ= -0.0083 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2930 YY= -1.6626 ZZ= -2.6305 XY= -3.2061 XZ= -0.0083 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7863 YYY= 0.1107 ZZZ= 0.0044 XYY= -0.8895 XXY= 9.3942 XXZ= 0.0236 XZZ= 0.5601 YZZ= -1.1647 YYZ= -0.0023 XYZ= -0.0034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4603 YYYY= -186.6714 ZZZZ= -177.3025 XXXY= -21.9831 XXXZ= -0.0742 YYYX= -0.4485 YYYZ= 0.0244 ZZZX= -0.0029 ZZZY= -0.0111 XXYY= -77.1595 XXZZ= -90.6080 YYZZ= -56.1606 XXYZ= -0.0031 YYXZ= -0.0042 ZZXY= -0.5503 N-N= 2.860160454822D+02 E-N=-1.234244928452D+03 KE= 2.866391020360D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.341868 29.027388 2 O -14.641399 21.960147 3 O -10.469495 15.888907 4 O -10.412829 15.883958 5 O -10.403880 15.884763 6 O -10.403870 15.883033 7 O -1.238848 2.276760 8 O -1.173823 2.059710 9 O -0.922178 1.420988 10 O -0.917029 1.418327 11 O -0.906911 1.625600 12 O -0.796936 1.572930 13 O -0.731829 1.476395 14 O -0.699662 1.185488 15 O -0.699186 1.415228 16 O -0.661050 1.437877 17 O -0.639130 1.176538 18 O -0.602733 1.154615 19 O -0.589599 1.239176 20 O -0.584239 1.427744 21 O -0.574587 1.178758 22 O -0.571201 1.184911 23 O -0.571005 1.295609 24 O -0.540910 2.048598 25 O -0.466248 2.196105 26 V -0.119924 1.131302 27 V -0.091778 1.447856 28 V -0.064435 1.306916 29 V -0.064349 1.241470 30 V -0.059915 1.834771 31 V -0.044817 1.482898 32 V -0.024513 1.345088 33 V -0.019879 1.485116 34 V -0.014073 1.509743 35 V -0.004867 1.220281 36 V -0.004628 0.952115 37 V 0.003320 1.254463 38 V 0.015227 1.318112 39 V 0.022013 1.275026 40 V 0.040121 1.084097 41 V 0.052690 1.138702 42 V 0.064848 1.969075 43 V 0.290462 1.779755 44 V 0.299273 1.803389 45 V 0.302799 1.831957 46 V 0.324445 1.761749 47 V 0.331934 2.415625 48 V 0.375643 2.472156 49 V 0.420399 1.799571 50 V 0.426974 1.847509 51 V 0.470748 1.902436 52 V 0.520440 2.341839 53 V 0.554083 2.677213 54 V 0.556678 2.667072 55 V 0.580004 2.429070 56 V 0.621855 2.508845 57 V 0.624551 2.291581 58 V 0.639785 2.282982 59 V 0.671826 2.357628 60 V 0.674160 2.181675 61 V 0.691764 2.363965 62 V 0.700340 2.308878 63 V 0.712579 2.376831 64 V 0.721856 2.393571 65 V 0.729033 2.429059 66 V 0.735694 2.570217 67 V 0.745580 2.435895 68 V 0.753291 2.488357 69 V 0.780622 2.506602 70 V 0.784813 2.518079 71 V 0.848167 2.865262 72 V 0.893135 2.926631 73 V 1.003895 2.537042 74 V 1.045242 2.355132 75 V 1.136111 2.516138 76 V 1.160803 2.800192 77 V 1.249494 2.413954 78 V 1.280009 2.545276 79 V 1.293371 2.551318 80 V 1.311401 2.564461 81 V 1.312245 2.582587 82 V 1.419609 2.740083 83 V 1.449954 2.715924 84 V 1.560162 3.155463 85 V 1.621543 3.235149 86 V 1.623861 3.018578 87 V 1.636648 3.185596 88 V 1.645224 3.120876 89 V 1.657062 3.001132 90 V 1.670402 3.365258 91 V 1.682350 3.469217 92 V 1.708689 3.257623 93 V 1.766715 3.089772 94 V 1.790274 3.328018 95 V 1.829153 2.922075 96 V 1.829387 2.878155 97 V 1.846344 2.865533 98 V 1.868570 3.211870 99 V 1.869938 3.231722 100 V 1.882385 3.364663 101 V 1.912605 3.235708 102 V 1.920003 3.515718 103 V 1.926332 3.292661 104 V 1.929665 3.212481 105 V 1.935464 3.166671 106 V 1.970751 3.355664 107 V 2.099416 3.443471 108 V 2.117305 3.453765 109 V 2.158057 3.541968 110 V 2.214789 3.348902 111 V 2.234105 3.362018 112 V 2.239507 3.690624 113 V 2.351869 3.580590 114 V 2.374378 3.658842 115 V 2.406972 3.745548 116 V 2.433924 3.654244 117 V 2.450972 3.655968 118 V 2.468788 3.662445 119 V 2.469720 3.701946 120 V 2.475019 3.672967 121 V 2.499021 3.656458 122 V 2.507583 3.847836 123 V 2.540534 3.893656 124 V 2.633459 3.879671 125 V 2.673501 3.794994 126 V 2.689762 4.336958 127 V 2.701372 4.027185 128 V 2.713399 4.014231 129 V 2.743912 4.160912 130 V 2.745973 4.171892 131 V 2.754085 4.169437 132 V 2.834506 4.384580 133 V 2.982167 4.939441 134 V 3.046075 4.961962 135 V 3.055906 4.959718 136 V 3.074344 5.011806 137 V 3.214391 5.058051 138 V 3.220821 5.059277 139 V 3.230638 5.203815 140 V 3.243974 5.087827 141 V 3.249066 5.208529 142 V 3.280424 6.126661 143 V 3.312029 5.133125 144 V 3.324899 5.144071 145 V 3.838428 9.733464 146 V 4.004740 10.378199 147 V 4.326830 10.238461 148 V 4.335739 10.144369 149 V 4.343195 10.119764 150 V 4.345414 10.146702 Total kinetic energy from orbitals= 2.866391020360D+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: (NMe3CH2OH)+ MO ecm10 Storage needed: 68640 in NPA, 90789 in NBO (1703934200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99938 -10.35789 2 C 1 S Val( 2S) 1.01706 -0.45737 3 C 1 S Ryd( 3S) 0.00451 1.05940 4 C 1 S Ryd( 4S) 0.00007 4.14792 5 C 1 px Val( 2p) 0.68090 -0.26710 6 C 1 px Ryd( 3p) 0.00343 0.43734 7 C 1 py Val( 2p) 0.92310 -0.27693 8 C 1 py Ryd( 3p) 0.00369 0.46383 9 C 1 pz Val( 2p) 1.26162 -0.30453 10 C 1 pz Ryd( 3p) 0.00415 0.63589 11 C 1 dxy Ryd( 3d) 0.00235 2.10337 12 C 1 dxz Ryd( 3d) 0.00124 1.84779 13 C 1 dyz Ryd( 3d) 0.00185 2.31671 14 C 1 dx2y2 Ryd( 3d) 0.00145 1.96811 15 C 1 dz2 Ryd( 3d) 0.00122 2.11164 16 H 2 S Val( 1S) 0.76414 -0.10995 17 H 2 S Ryd( 2S) 0.00144 0.46557 18 H 2 px Ryd( 2p) 0.00006 2.15033 19 H 2 py Ryd( 2p) 0.00020 2.44201 20 H 2 pz Ryd( 2p) 0.00034 2.60475 21 H 3 S Val( 1S) 0.76415 -0.10990 22 H 3 S Ryd( 2S) 0.00144 0.46563 23 H 3 px Ryd( 2p) 0.00006 2.15037 24 H 3 py Ryd( 2p) 0.00019 2.44073 25 H 3 pz Ryd( 2p) 0.00034 2.60610 26 C 4 S Cor( 1S) 1.99946 -10.28094 27 C 4 S Val( 2S) 1.11672 -0.46690 28 C 4 S Ryd( 3S) 0.00136 1.11701 29 C 4 S Ryd( 4S) 0.00002 4.14430 30 C 4 px Val( 2p) 1.29384 -0.29132 31 C 4 px Ryd( 3p) 0.00344 0.53642 32 C 4 py Val( 2p) 1.12351 -0.27940 33 C 4 py Ryd( 3p) 0.00343 0.49293 34 C 4 pz Val( 2p) 0.93932 -0.26525 35 C 4 pz Ryd( 3p) 0.00318 0.44924 36 C 4 dxy Ryd( 3d) 0.00089 2.35294 37 C 4 dxz Ryd( 3d) 0.00015 1.87025 38 C 4 dyz Ryd( 3d) 0.00136 2.21028 39 C 4 dx2y2 Ryd( 3d) 0.00045 1.99008 40 C 4 dz2 Ryd( 3d) 0.00085 2.15973 41 H 5 S Val( 1S) 0.71317 -0.06495 42 H 5 S Ryd( 2S) 0.00090 0.50210 43 H 5 px Ryd( 2p) 0.00030 2.62648 44 H 5 py Ryd( 2p) 0.00017 2.41003 45 H 5 pz Ryd( 2p) 0.00006 2.13711 46 H 6 S Val( 1S) 0.73284 -0.08589 47 H 6 S Ryd( 2S) 0.00050 0.48328 48 H 6 px Ryd( 2p) 0.00026 2.63495 49 H 6 py Ryd( 2p) 0.00018 2.37044 50 H 6 pz Ryd( 2p) 0.00005 2.12332 51 H 7 S Val( 1S) 0.73531 -0.08808 52 H 7 S Ryd( 2S) 0.00050 0.48539 53 H 7 px Ryd( 2p) 0.00006 2.17968 54 H 7 py Ryd( 2p) 0.00012 2.36528 55 H 7 pz Ryd( 2p) 0.00032 2.58267 56 C 8 S Cor( 1S) 1.99946 -10.28980 57 C 8 S Val( 2S) 1.11283 -0.47433 58 C 8 S Ryd( 3S) 0.00115 1.11903 59 C 8 S Ryd( 4S) 0.00002 4.13627 60 C 8 px Val( 2p) 0.97536 -0.27673 61 C 8 px Ryd( 3p) 0.00302 0.44877 62 C 8 py Val( 2p) 1.10027 -0.28566 63 C 8 py Ryd( 3p) 0.00323 0.47776 64 C 8 pz Val( 2p) 1.28656 -0.30009 65 C 8 pz Ryd( 3p) 0.00296 0.52824 66 C 8 dxy Ryd( 3d) 0.00132 2.20157 67 C 8 dxz Ryd( 3d) 0.00017 1.86219 68 C 8 dyz Ryd( 3d) 0.00096 2.33562 69 C 8 dx2y2 Ryd( 3d) 0.00038 1.96449 70 C 8 dz2 Ryd( 3d) 0.00091 2.17794 71 H 9 S Val( 1S) 0.72507 -0.08762 72 H 9 S Ryd( 2S) 0.00050 0.47570 73 H 9 px Ryd( 2p) 0.00032 2.61187 74 H 9 py Ryd( 2p) 0.00011 2.33461 75 H 9 pz Ryd( 2p) 0.00006 2.17363 76 H 10 S Val( 1S) 0.73083 -0.09211 77 H 10 S Ryd( 2S) 0.00061 0.47862 78 H 10 px Ryd( 2p) 0.00006 2.12308 79 H 10 py Ryd( 2p) 0.00018 2.37358 80 H 10 pz Ryd( 2p) 0.00026 2.61273 81 H 11 S Val( 1S) 0.73084 -0.09212 82 H 11 S Ryd( 2S) 0.00061 0.47861 83 H 11 px Ryd( 2p) 0.00006 2.12305 84 H 11 py Ryd( 2p) 0.00019 2.37536 85 H 11 pz Ryd( 2p) 0.00026 2.61096 86 C 12 S Cor( 1S) 1.99946 -10.28094 87 C 12 S Val( 2S) 1.11672 -0.46690 88 C 12 S Ryd( 3S) 0.00136 1.11703 89 C 12 S Ryd( 4S) 0.00002 4.14429 90 C 12 px Val( 2p) 1.29383 -0.29132 91 C 12 px Ryd( 3p) 0.00344 0.53647 92 C 12 py Val( 2p) 1.12231 -0.27930 93 C 12 py Ryd( 3p) 0.00343 0.49266 94 C 12 pz Val( 2p) 0.94053 -0.26534 95 C 12 pz Ryd( 3p) 0.00318 0.44954 96 C 12 dxy Ryd( 3d) 0.00089 2.35289 97 C 12 dxz Ryd( 3d) 0.00015 1.87029 98 C 12 dyz Ryd( 3d) 0.00136 2.20988 99 C 12 dx2y2 Ryd( 3d) 0.00045 1.98983 100 C 12 dz2 Ryd( 3d) 0.00084 2.16041 101 H 13 S Val( 1S) 0.71316 -0.06493 102 H 13 S Ryd( 2S) 0.00090 0.50213 103 H 13 px Ryd( 2p) 0.00030 2.62633 104 H 13 py Ryd( 2p) 0.00017 2.41010 105 H 13 pz Ryd( 2p) 0.00006 2.13722 106 H 14 S Val( 1S) 0.73529 -0.08806 107 H 14 S Ryd( 2S) 0.00050 0.48541 108 H 14 px Ryd( 2p) 0.00006 2.17970 109 H 14 py Ryd( 2p) 0.00012 2.36353 110 H 14 pz Ryd( 2p) 0.00033 2.58445 111 H 15 S Val( 1S) 0.73285 -0.08588 112 H 15 S Ryd( 2S) 0.00050 0.48328 113 H 15 px Ryd( 2p) 0.00026 2.63512 114 H 15 py Ryd( 2p) 0.00018 2.37008 115 H 15 pz Ryd( 2p) 0.00005 2.12351 116 N 16 S Cor( 1S) 1.99949 -14.47239 117 N 16 S Val( 2S) 1.26416 -0.81687 118 N 16 S Ryd( 3S) 0.00086 1.53603 119 N 16 S Ryd( 4S) 0.00001 3.89329 120 N 16 px Val( 2p) 1.34254 -0.49416 121 N 16 px Ryd( 3p) 0.00069 0.79657 122 N 16 py Val( 2p) 1.34774 -0.49328 123 N 16 py Ryd( 3p) 0.00079 0.80877 124 N 16 pz Val( 2p) 1.35191 -0.49178 125 N 16 pz Ryd( 3p) 0.00037 0.80503 126 N 16 dxy Ryd( 3d) 0.00112 2.15415 127 N 16 dxz Ryd( 3d) 0.00071 1.72407 128 N 16 dyz Ryd( 3d) 0.00104 2.14383 129 N 16 dx2y2 Ryd( 3d) 0.00062 1.81871 130 N 16 dz2 Ryd( 3d) 0.00101 2.04648 131 O 17 S Cor( 1S) 1.99980 -19.15533 132 O 17 S Val( 2S) 1.67504 -1.06778 133 O 17 S Ryd( 3S) 0.00109 1.35493 134 O 17 S Ryd( 4S) 0.00002 3.51392 135 O 17 px Val( 2p) 1.43571 -0.46814 136 O 17 px Ryd( 3p) 0.00216 1.03836 137 O 17 py Val( 2p) 1.68100 -0.49040 138 O 17 py Ryd( 3p) 0.00091 0.94665 139 O 17 pz Val( 2p) 1.95269 -0.48124 140 O 17 pz Ryd( 3p) 0.00264 0.86437 141 O 17 dxy Ryd( 3d) 0.00127 2.61865 142 O 17 dxz Ryd( 3d) 0.00004 1.84868 143 O 17 dyz Ryd( 3d) 0.00182 1.81196 144 O 17 dx2y2 Ryd( 3d) 0.00150 2.03676 145 O 17 dz2 Ryd( 3d) 0.00084 2.11669 146 H 18 S Val( 1S) 0.46489 -0.00417 147 H 18 S Ryd( 2S) 0.00048 0.44101 148 H 18 px Ryd( 2p) 0.00095 2.73115 149 H 18 py Ryd( 2p) 0.00083 2.41028 150 H 18 pz Ryd( 2p) 0.00095 2.12771 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.09398 1.99938 3.88268 0.02396 5.90602 H 2 0.23383 0.00000 0.76414 0.00203 0.76617 H 3 0.23382 0.00000 0.76415 0.00203 0.76618 C 4 -0.48797 1.99946 4.47339 0.01512 6.48797 H 5 0.28541 0.00000 0.71317 0.00142 0.71459 H 6 0.26616 0.00000 0.73284 0.00100 0.73384 H 7 0.26368 0.00000 0.73531 0.00101 0.73632 C 8 -0.48859 1.99946 4.47502 0.01411 6.48859 H 9 0.27393 0.00000 0.72507 0.00100 0.72607 H 10 0.26806 0.00000 0.73083 0.00111 0.73194 H 11 0.26805 0.00000 0.73084 0.00111 0.73195 C 12 -0.48797 1.99946 4.47339 0.01512 6.48797 H 13 0.28542 0.00000 0.71316 0.00142 0.71458 H 14 0.26370 0.00000 0.73529 0.00101 0.73630 H 15 0.26615 0.00000 0.73285 0.00100 0.73385 N 16 -0.31306 1.99949 5.30635 0.00722 7.31306 O 17 -0.75651 1.99980 6.74443 0.01228 8.75651 H 18 0.53190 0.00000 0.46489 0.00321 0.46810 ======================================================================= * Total * 1.00000 11.99705 37.89779 0.10516 50.00000 Natural Population -------------------------------------------------------- Core 11.99705 ( 99.9754% of 12) Valence 37.89779 ( 99.7310% of 38) Natural Minimal Basis 49.89484 ( 99.7897% of 50) Natural Rydberg Basis 0.10516 ( 0.2103% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) H 2 1S( 0.76) H 3 1S( 0.76) C 4 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 5 1S( 0.71) H 6 1S( 0.73) H 7 1S( 0.74) C 8 [core]2S( 1.11)2p( 3.36)3p( 0.01) H 9 1S( 0.73) H 10 1S( 0.73) H 11 1S( 0.73) C 12 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 13 1S( 0.71) H 14 1S( 0.74) H 15 1S( 0.73) N 16 [core]2S( 1.26)2p( 4.04) O 17 [core]2S( 1.68)2p( 5.07)3p( 0.01)3d( 0.01) H 18 1S( 0.46) 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 49.72128 0.27872 6 17 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99704 ( 99.975% of 12) Valence Lewis 37.72424 ( 99.274% of 38) ================== ============================ Total Lewis 49.72128 ( 99.443% of 50) ----------------------------------------------------- Valence non-Lewis 0.21803 ( 0.436% of 50) Rydberg non-Lewis 0.06068 ( 0.121% of 50) ================== ============================ Total non-Lewis 0.27872 ( 0.557% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98965) BD ( 1) C 1 - H 2 ( 62.41%) 0.7900* C 1 s( 28.04%)p 2.56( 71.89%)d 0.00( 0.06%) -0.0001 0.5293 0.0156 0.0001 0.0040 -0.0182 0.4688 0.0031 0.7059 -0.0220 0.0013 0.0046 0.0193 -0.0061 0.0146 ( 37.59%) 0.6131* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0055 0.0014 -0.0143 -0.0185 2. (1.98965) BD ( 1) C 1 - H 3 ( 62.41%) 0.7900* C 1 s( 28.04%)p 2.56( 71.89%)d 0.00( 0.06%) -0.0001 0.5293 0.0156 0.0001 0.0042 -0.0182 0.4671 0.0031 -0.7070 0.0220 0.0013 -0.0046 -0.0192 -0.0061 0.0146 ( 37.59%) 0.6131* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0055 0.0014 -0.0142 0.0185 3. (1.98120) BD ( 1) C 1 - N 16 ( 33.62%) 0.5798* C 1 s( 20.84%)p 3.79( 78.98%)d 0.01( 0.18%) -0.0002 -0.4562 0.0174 0.0000 -0.7203 -0.0162 0.5202 0.0089 -0.0007 0.0000 0.0357 -0.0001 0.0000 -0.0112 0.0201 ( 66.38%) 0.8148* N 16 s( 24.36%)p 3.10( 75.60%)d 0.00( 0.04%) 0.0000 -0.4936 -0.0003 -0.0003 0.7284 -0.0004 -0.4749 -0.0002 0.0006 0.0000 0.0152 0.0000 0.0000 -0.0063 0.0094 4. (1.99652) BD ( 1) C 1 - O 17 ( 34.17%) 0.5846* C 1 s( 23.27%)p 3.29( 76.49%)d 0.01( 0.23%) 0.0000 0.4797 -0.0505 -0.0008 -0.6900 -0.0376 -0.5355 -0.0264 0.0005 0.0000 0.0416 -0.0001 0.0000 0.0070 -0.0239 ( 65.83%) 0.8113* O 17 s( 30.37%)p 2.29( 69.55%)d 0.00( 0.08%) 0.0000 0.5510 -0.0076 -0.0028 0.6147 0.0059 0.5636 0.0030 -0.0005 0.0000 0.0198 0.0000 0.0000 -0.0086 -0.0180 5. (1.99082) BD ( 1) C 4 - H 5 ( 64.35%) 0.8022* C 4 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 -0.5206 -0.0034 0.0003 0.6962 -0.0124 0.4930 0.0042 0.0110 -0.0206 -0.0170 -0.0031 -0.0025 -0.0081 0.0109 ( 35.65%) 0.5971* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0187 -0.0136 0.0023 6. (1.99029) BD ( 1) C 4 - H 6 ( 63.30%) 0.7956* C 4 s( 26.44%)p 2.78( 73.51%)d 0.00( 0.05%) 0.0000 0.5142 0.0028 -0.0004 0.7169 -0.0117 -0.4682 -0.0082 -0.0339 0.0220 -0.0168 -0.0042 0.0028 0.0100 -0.0110 ( 36.70%) 0.6058* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0178 0.0143 -0.0029 7. (1.99105) BD ( 1) C 4 - H 7 ( 63.20%) 0.7950* C 4 s( 26.20%)p 2.81( 73.74%)d 0.00( 0.05%) 0.0000 0.5119 0.0034 -0.0004 0.0042 0.0002 0.5199 -0.0246 0.6829 0.0113 0.0002 0.0004 0.0202 -0.0091 0.0066 ( 36.80%) 0.6066* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0000 -0.0100 -0.0207 8. (1.98417) BD ( 1) C 4 - N 16 ( 33.36%) 0.5776* C 4 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.17%) -0.0003 -0.4497 0.0237 -0.0023 0.0187 -0.0008 -0.5150 -0.0206 0.7270 0.0312 0.0008 -0.0008 0.0333 0.0118 -0.0201 ( 66.64%) 0.8163* N 16 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5022 0.0016 0.0000 -0.0158 -0.0013 0.4966 0.0005 -0.7076 0.0006 0.0004 -0.0004 0.0140 0.0043 -0.0091 9. (1.99042) BD ( 1) C 8 - H 9 ( 63.69%) 0.7981* C 8 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 0.5139 0.0027 -0.0004 0.7058 0.0071 -0.4864 0.0249 0.0007 0.0000 -0.0194 0.0000 0.0000 0.0033 -0.0109 ( 36.31%) 0.6026* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0209 0.0095 0.0000 10. (1.99101) BD ( 1) C 8 - H 10 ( 63.44%) 0.7965* C 8 s( 26.36%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 0.5135 0.0036 -0.0004 -0.0409 0.0228 0.4827 0.0075 -0.7075 0.0117 -0.0031 0.0041 -0.0173 -0.0050 0.0132 ( 36.56%) 0.6047* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 -0.0029 -0.0145 0.0177 11. (1.99101) BD ( 1) C 8 - H 11 ( 63.44%) 0.7965* C 8 s( 26.36%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 0.5134 0.0036 -0.0004 -0.0410 0.0228 0.4846 0.0075 0.7061 -0.0118 -0.0032 -0.0041 0.0174 -0.0051 0.0131 ( 36.56%) 0.6047* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 -0.0029 -0.0145 -0.0176 12. (1.98421) BD ( 1) C 8 - N 16 ( 33.88%) 0.5820* C 8 s( 20.88%)p 3.78( 78.95%)d 0.01( 0.16%) 0.0003 0.4564 -0.0230 0.0026 -0.7036 -0.0274 -0.5414 -0.0253 0.0007 0.0000 0.0335 0.0000 0.0000 0.0090 -0.0205 ( 66.12%) 0.8132* N 16 s( 25.20%)p 2.97( 74.76%)d 0.00( 0.03%) 0.0000 0.5020 -0.0017 -0.0002 0.6845 0.0023 0.5283 -0.0020 -0.0007 0.0000 0.0153 0.0000 0.0000 0.0029 -0.0096 13. (1.99082) BD ( 1) C 12 - H 13 ( 64.35%) 0.8022* C 12 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 -0.5206 -0.0034 0.0003 0.6961 -0.0124 0.4931 0.0042 -0.0124 0.0206 -0.0170 0.0031 0.0025 -0.0081 0.0109 ( 35.65%) 0.5971* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0187 -0.0136 -0.0023 14. (1.99105) BD ( 1) C 12 - H 14 ( 63.20%) 0.7950* C 12 s( 26.20%)p 2.81( 73.74%)d 0.00( 0.05%) 0.0000 0.5119 0.0034 -0.0004 0.0040 0.0002 0.5181 -0.0247 -0.6843 -0.0113 0.0002 -0.0004 -0.0202 -0.0091 0.0067 ( 36.80%) 0.6066* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0000 -0.0099 0.0207 15. (1.99030) BD ( 1) C 12 - H 15 ( 63.30%) 0.7956* C 12 s( 26.44%)p 2.78( 73.51%)d 0.00( 0.05%) 0.0000 0.5142 0.0028 -0.0004 0.7170 -0.0117 -0.4680 -0.0083 0.0350 -0.0220 -0.0168 0.0043 -0.0028 0.0101 -0.0110 ( 36.70%) 0.6058* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0178 0.0143 0.0028 16. (1.98417) BD ( 1) C 12 - N 16 ( 33.36%) 0.5776* C 12 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.17%) -0.0003 -0.4497 0.0237 -0.0023 0.0187 -0.0008 -0.5169 -0.0207 -0.7257 -0.0311 0.0008 0.0008 -0.0334 0.0119 -0.0200 ( 66.64%) 0.8163* N 16 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5021 0.0016 0.0000 -0.0158 -0.0013 0.4984 0.0005 0.7063 -0.0006 0.0004 0.0004 -0.0140 0.0044 -0.0091 17. (1.98019) BD ( 1) O 17 - H 18 ( 76.63%) 0.8754* O 17 s( 21.30%)p 3.69( 78.62%)d 0.00( 0.07%) 0.0002 -0.4612 0.0169 -0.0017 0.7868 0.0310 -0.4075 0.0148 -0.0013 0.0000 0.0216 0.0000 0.0000 0.0074 0.0144 ( 23.37%) 0.4834* H 18 s( 99.77%)p 0.00( 0.23%) -0.9989 0.0014 -0.0437 0.0188 0.0001 18. (1.99938) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 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 19. (1.99946) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 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 0.0002 0.0000 0.0002 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 0.0000 0.0000 -0.0002 0.0000 -0.0002 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. (1.99980) CR ( 1) O 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.96290) LP ( 1) O 17 s( 48.32%)p 1.07( 51.62%)d 0.00( 0.07%) 0.0001 0.6950 0.0124 0.0006 0.0355 -0.0101 -0.7174 0.0059 -0.0093 0.0001 0.0028 0.0000 -0.0003 0.0251 0.0063 25. (1.95480) LP ( 2) O 17 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0062 0.0001 0.0000 0.0017 -0.0001 -0.0069 0.0001 0.9994 -0.0134 0.0001 0.0013 0.0300 0.0002 0.0001 26. (0.00465) RY*( 1) C 1 s( 37.64%)p 1.35( 50.74%)d 0.31( 11.61%) 0.0000 0.0167 0.6112 -0.0509 -0.0087 -0.0678 -0.0513 0.7072 0.0001 -0.0001 0.1858 -0.0005 -0.0009 -0.2855 0.0119 27. (0.00339) RY*( 2) C 1 s( 0.00%)p 1.00( 88.60%)d 0.13( 11.40%) 0.0000 -0.0001 0.0013 0.0002 0.0002 -0.0026 -0.0001 -0.0025 -0.0309 -0.9408 0.0001 -0.3110 0.1314 -0.0023 -0.0001 28. (0.00288) RY*( 3) C 1 s( 8.39%)p 8.14( 68.32%)d 2.78( 23.30%) 0.0000 -0.0206 0.2844 0.0510 0.0255 -0.6584 -0.0172 -0.4987 0.0002 0.0044 -0.0033 -0.0001 -0.0027 -0.4772 0.0720 29. (0.00201) RY*( 4) C 1 s( 0.00%)p 1.00( 1.46%)d67.29( 98.54%) 0.0000 0.0000 0.0021 0.0000 0.0000 -0.0007 -0.0001 -0.0014 -0.0280 -0.1177 0.0006 0.6688 0.7336 -0.0020 -0.0014 30. (0.00090) RY*( 5) C 1 s( 32.62%)p 0.06( 1.86%)d 2.01( 65.53%) 0.0000 0.0073 0.5649 0.0841 -0.0437 -0.0580 -0.0173 -0.1139 0.0000 0.0000 -0.6025 -0.0003 0.0002 0.5357 -0.0728 31. (0.00044) RY*( 6) C 1 s( 8.50%)p 7.54( 64.06%)d 3.23( 27.44%) 0.0000 0.0247 0.2901 -0.0138 -0.0381 0.7280 -0.0180 -0.3300 0.0000 0.0005 -0.1667 -0.0008 -0.0007 -0.4618 0.1828 32. (0.00017) RY*( 7) C 1 s( 30.95%)p 0.32( 9.94%)d 1.91( 59.11%) 0.0000 0.0002 0.2988 0.4693 0.0252 0.1559 0.0099 -0.2726 0.0000 0.0001 0.6372 0.0000 -0.0016 0.2408 -0.3565 33. (0.00002) RY*( 8) C 1 s( 1.61%)p 0.29( 0.47%)d61.01( 97.92%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 10.02%)d 8.98( 89.98%) 35. (0.00000) RY*(10) C 1 s( 80.10%)p 0.07( 5.28%)d 0.18( 14.62%) 36. (0.00149) RY*( 1) H 2 s( 97.99%)p 0.02( 2.01%) -0.0031 0.9899 -0.0844 0.0124 0.1134 37. (0.00007) RY*( 2) H 2 s( 0.01%)p 1.00( 99.99%) 38. (0.00004) RY*( 3) H 2 s( 1.50%)p65.73( 98.50%) 39. (0.00001) RY*( 4) H 2 s( 0.56%)p99.99( 99.44%) 40. (0.00149) RY*( 1) H 3 s( 97.98%)p 0.02( 2.02%) -0.0031 0.9899 -0.0842 0.0120 -0.1137 41. (0.00007) RY*( 2) H 3 s( 0.01%)p 1.00( 99.99%) 42. (0.00004) RY*( 3) H 3 s( 1.50%)p65.69( 98.50%) 43. (0.00001) RY*( 4) H 3 s( 0.56%)p99.99( 99.44%) 44. (0.00354) RY*( 1) C 4 s( 1.59%)p58.25( 92.39%)d 3.80( 6.02%) 0.0000 -0.0026 0.1257 -0.0073 0.0156 0.8113 -0.0028 -0.4894 -0.0141 -0.1603 0.1615 -0.1240 0.0514 0.0349 0.1221 45. (0.00306) RY*( 2) C 4 s( 0.02%)p99.99( 90.98%)d99.99( 9.00%) 0.0000 0.0002 0.0122 -0.0014 -0.0125 -0.5009 -0.0144 -0.6759 -0.0106 -0.4490 -0.1248 0.0998 0.1143 0.0628 0.2178 46. (0.00166) RY*( 3) C 4 s( 51.68%)p 0.89( 45.78%)d 0.05( 2.53%) 0.0000 -0.0070 0.7189 0.0009 -0.0060 -0.1319 0.0277 -0.2877 -0.0362 0.5963 -0.0809 0.0598 -0.1208 -0.0217 -0.0116 47. (0.00030) RY*( 4) C 4 s( 42.75%)p 1.17( 50.12%)d 0.17( 7.13%) 0.0000 0.0150 0.6291 0.1774 0.0046 -0.0102 -0.0179 0.3861 0.0263 -0.5925 0.0890 -0.0640 -0.1873 -0.0923 0.1251 48. (0.00005) RY*( 5) C 4 s( 1.17%)p 6.49( 7.59%)d78.02( 91.24%) 49. (0.00002) RY*( 6) C 4 s( 14.08%)p 0.14( 1.90%)d 5.97( 84.02%) 50. (0.00001) RY*( 7) C 4 s( 0.09%)p15.27( 1.36%)d99.99( 98.55%) 51. (0.00001) RY*( 8) C 4 s( 2.52%)p 0.75( 1.89%)d37.94( 95.59%) 52. (0.00001) RY*( 9) C 4 s( 1.59%)p 3.76( 5.96%)d58.29( 92.46%) 53. (0.00000) RY*(10) C 4 s( 84.49%)p 0.03( 2.37%)d 0.16( 13.14%) 54. (0.00091) RY*( 1) H 5 s( 98.67%)p 0.01( 1.33%) -0.0018 0.9933 0.0723 -0.0664 0.0603 55. (0.00007) RY*( 2) H 5 s( 1.25%)p78.76( 98.75%) 56. (0.00005) RY*( 3) H 5 s( 0.02%)p99.99( 99.98%) 57. (0.00001) RY*( 4) H 5 s( 0.11%)p99.99( 99.89%) 58. (0.00050) RY*( 1) H 6 s( 99.84%)p 0.00( 0.16%) 0.0003 0.9992 0.0242 -0.0275 0.0156 59. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 6 s( 0.01%)p 1.00( 99.99%) 61. (0.00000) RY*( 4) H 6 s( 0.20%)p99.99( 99.80%) 62. (0.00050) RY*( 1) H 7 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 -0.0021 0.0107 0.0378 63. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.21%)p99.99( 99.79%) 66. (0.00302) RY*( 1) C 8 s( 0.46%)p99.99( 90.11%)d20.64( 9.44%) 0.0000 0.0012 0.0676 0.0012 -0.0188 -0.5403 0.0143 0.7801 0.0000 -0.0016 -0.1085 0.0003 0.0003 0.2772 -0.0756 67. (0.00298) RY*( 2) C 8 s( 0.00%)p 1.00( 89.66%)d 0.12( 10.34%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0017 0.0210 0.9467 -0.0003 -0.1891 -0.2600 0.0005 0.0005 68. (0.00110) RY*( 3) C 8 s( 63.08%)p 0.55( 34.75%)d 0.03( 2.17%) 0.0000 -0.0062 0.7941 0.0113 -0.0308 0.5107 -0.0275 0.2916 0.0000 -0.0004 0.1245 -0.0002 -0.0002 0.0077 -0.0781 69. (0.00027) RY*( 4) C 8 s( 34.03%)p 1.85( 63.10%)d 0.08( 2.88%) 0.0000 0.0159 0.5509 0.1912 0.0273 -0.6208 0.0224 -0.4943 0.0000 0.0006 0.1250 -0.0002 -0.0001 0.0711 -0.0899 70. (0.00003) RY*( 5) C 8 s( 0.93%)p 9.52( 8.82%)d97.38( 90.25%) 71. (0.00001) RY*( 6) C 8 s( 0.00%)p 1.00( 3.84%)d25.05( 96.16%) 72. (0.00001) RY*( 7) C 8 s( 0.00%)p 1.00( 6.56%)d14.25( 93.44%) 73. (0.00002) RY*( 8) C 8 s( 3.61%)p 0.23( 0.83%)d26.46( 95.56%) 74. (0.00001) RY*( 9) C 8 s( 2.78%)p 0.07( 0.19%)d34.89( 97.03%) 75. (0.00000) RY*(10) C 8 s( 95.09%)p 0.03( 2.48%)d 0.03( 2.43%) 76. (0.00050) RY*( 1) H 9 s( 99.80%)p 0.00( 0.20%) 0.0004 0.9990 0.0376 -0.0246 0.0000 77. (0.00005) RY*( 2) H 9 s( 0.02%)p99.99( 99.98%) 78. (0.00006) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 9 s( 0.24%)p99.99( 99.76%) 80. (0.00061) RY*( 1) H 10 s( 99.72%)p 0.00( 0.28%) 0.0001 0.9986 0.0393 0.0138 -0.0321 81. (0.00005) RY*( 2) H 10 s( 0.09%)p99.99( 99.91%) 82. (0.00005) RY*( 3) H 10 s( 0.02%)p99.99( 99.98%) 83. (0.00000) RY*( 4) H 10 s( 0.22%)p99.99( 99.78%) 84. (0.00061) RY*( 1) H 11 s( 99.72%)p 0.00( 0.28%) 0.0001 0.9986 0.0393 0.0139 0.0321 85. (0.00005) RY*( 2) H 11 s( 0.09%)p99.99( 99.91%) 86. (0.00005) RY*( 3) H 11 s( 0.02%)p99.99( 99.98%) 87. (0.00000) RY*( 4) H 11 s( 0.22%)p99.99( 99.78%) 88. (0.00354) RY*( 1) C 12 s( 1.59%)p58.13( 92.39%)d 3.79( 6.02%) 0.0000 -0.0026 0.1258 -0.0073 0.0156 0.8114 -0.0028 -0.4888 0.0141 0.1615 0.1619 0.1237 -0.0507 0.0349 0.1223 89. (0.00306) RY*( 2) C 12 s( 0.01%)p99.99( 90.99%)d99.99( 9.00%) 0.0000 0.0002 0.0121 -0.0014 -0.0125 -0.5008 -0.0144 -0.6749 0.0106 0.4508 -0.1250 -0.0994 -0.1132 0.0631 0.2184 90. (0.00166) RY*( 3) C 12 s( 51.69%)p 0.89( 45.77%)d 0.05( 2.54%) 0.0000 -0.0070 0.7189 0.0009 -0.0060 -0.1320 0.0278 -0.2892 0.0361 -0.5954 -0.0812 -0.0596 0.1208 -0.0221 -0.0121 91. (0.00030) RY*( 4) C 12 s( 42.74%)p 1.17( 50.15%)d 0.17( 7.11%) 0.0000 0.0150 0.6291 0.1774 0.0046 -0.0102 -0.0180 0.3877 -0.0262 0.5916 0.0890 0.0636 0.1876 -0.0927 0.1240 92. (0.00005) RY*( 5) C 12 s( 1.16%)p 6.53( 7.59%)d78.55( 91.25%) 93. (0.00002) RY*( 6) C 12 s( 14.10%)p 0.13( 1.87%)d 5.96( 84.03%) 94. (0.00001) RY*( 7) C 12 s( 0.09%)p15.61( 1.35%)d99.99( 98.56%) 95. (0.00001) RY*( 8) C 12 s( 2.50%)p 0.76( 1.89%)d38.31( 95.61%) 96. (0.00001) RY*( 9) C 12 s( 1.61%)p 3.71( 5.98%)d57.34( 92.40%) 97. (0.00000) RY*(10) C 12 s( 84.48%)p 0.03( 2.37%)d 0.16( 13.14%) 98. (0.00091) RY*( 1) H 13 s( 98.68%)p 0.01( 1.32%) -0.0018 0.9934 0.0721 -0.0664 -0.0600 99. (0.00007) RY*( 2) H 13 s( 1.25%)p79.13( 98.75%) 100. (0.00005) RY*( 3) H 13 s( 0.02%)p99.99( 99.98%) 101. (0.00001) RY*( 4) H 13 s( 0.11%)p99.99( 99.89%) 102. (0.00050) RY*( 1) H 14 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 -0.0021 0.0105 -0.0378 103. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.21%)p99.99( 99.79%) 106. (0.00050) RY*( 1) H 15 s( 99.84%)p 0.00( 0.16%) 0.0003 0.9992 0.0242 -0.0276 -0.0155 107. (0.00005) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 15 s( 0.01%)p 1.00( 99.99%) 109. (0.00000) RY*( 4) H 15 s( 0.20%)p99.99( 99.80%) 110. (0.00123) RY*( 1) N 16 s( 0.28%)p99.99( 88.80%)d38.87( 10.92%) 0.0000 -0.0006 -0.0157 0.0506 0.0033 0.6198 0.0047 0.7098 0.0000 -0.0013 -0.1773 0.0004 -0.0002 -0.2595 0.1020 111. (0.00091) RY*( 2) N 16 s( 89.71%)p 0.09( 7.71%)d 0.03( 2.58%) 0.0000 0.0013 0.9471 -0.0081 0.0028 0.2240 -0.0036 -0.1638 0.0000 -0.0011 -0.0830 -0.0007 0.0001 0.0325 -0.1336 112. (0.00073) RY*( 3) N 16 s( 0.00%)p 1.00( 6.37%)d14.71( 93.63%) 0.0000 0.0000 0.0010 0.0000 0.0000 0.0003 0.0000 0.0002 0.0012 0.2523 0.0011 0.9644 0.0795 0.0004 -0.0002 113. (0.00067) RY*( 4) N 16 s( 0.60%)p 0.43( 0.26%)d99.99( 99.15%) 0.0000 0.0002 0.0747 0.0196 0.0040 0.0487 0.0104 0.0080 0.0000 0.0000 -0.1355 -0.0002 0.0025 0.5515 0.8179 114. (0.00058) RY*( 5) N 16 s( 0.00%)p 1.00( 0.80%)d99.99( 99.20%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 -0.0002 -0.0197 -0.0874 -0.0002 0.1046 -0.9905 0.0016 0.0018 115. (0.00058) RY*( 6) N 16 s( 3.04%)p 0.90( 2.75%)d30.95( 94.21%) 0.0000 0.0012 0.1741 0.0107 -0.0192 -0.0771 0.0071 0.1454 0.0000 -0.0001 0.8774 -0.0010 -0.0001 -0.2706 0.3148 116. (0.00035) RY*( 7) N 16 s( 0.22%)p77.06( 16.66%)d99.99( 83.13%) 0.0000 0.0004 0.0108 0.0452 -0.0039 -0.0012 -0.0150 0.4078 0.0000 -0.0002 0.3149 -0.0008 0.0002 0.7302 -0.4460 117. (0.00034) RY*( 8) N 16 s( 0.00%)p 1.00( 92.87%)d 0.08( 7.13%) 0.0000 0.0000 0.0011 0.0000 0.0000 0.0001 0.0000 0.0015 -0.0013 0.9637 -0.0009 -0.2430 -0.1107 -0.0003 0.0003 118. (0.00027) RY*( 9) N 16 s( 7.13%)p11.64( 82.99%)d 1.39( 9.89%) 0.0000 0.0033 0.2578 0.0692 0.0076 -0.7462 0.0029 0.5225 0.0000 -0.0012 -0.2719 0.0005 0.0001 -0.1435 0.0658 119. (0.00001) RY*(10) N 16 s( 99.02%)p 0.01( 0.93%)d 0.00( 0.05%) 120. (0.00235) RY*( 1) O 17 s( 0.00%)p 1.00( 97.19%)d 0.03( 2.81%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0008 0.0000 0.0005 0.0094 0.9858 0.0000 0.1119 0.1249 -0.0001 -0.0003 121. (0.00117) RY*( 2) O 17 s( 21.15%)p 3.38( 71.38%)d 0.35( 7.47%) 0.0000 -0.0064 0.4598 -0.0083 -0.0009 -0.5773 0.0079 0.6169 0.0000 0.0002 0.1558 0.0002 0.0000 -0.2233 0.0232 122. (0.00014) RY*( 3) O 17 s( 24.47%)p 2.88( 70.45%)d 0.21( 5.09%) 0.0000 -0.0096 0.4887 0.0756 0.0221 -0.4572 0.0040 -0.7035 0.0000 0.0007 -0.1385 0.0000 0.0001 0.1336 -0.1176 123. (0.00005) RY*( 4) O 17 s( 52.63%)p 0.84( 44.39%)d 0.06( 2.99%) 124. (0.00003) RY*( 5) O 17 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 125. (0.00002) RY*( 6) O 17 s( 1.30%)p 5.22( 6.78%)d70.81( 91.92%) 126. (0.00000) RY*( 7) O 17 s( 0.00%)p 1.00( 2.59%)d37.67( 97.41%) 127. (0.00000) RY*( 8) O 17 s( 98.23%)p 0.00( 0.23%)d 0.02( 1.54%) 128. (0.00000) RY*( 9) O 17 s( 0.82%)p 7.28( 5.99%)d99.99( 93.19%) 129. (0.00001) RY*(10) O 17 s( 1.41%)p 0.71( 1.01%)d69.16( 97.58%) 130. (0.00095) RY*( 1) H 18 s( 0.00%)p 1.00(100.00%) 0.0000 0.0013 0.0012 -0.0007 1.0000 131. (0.00071) RY*( 2) H 18 s( 4.70%)p20.28( 95.30%) 0.0076 0.2166 0.2390 0.9465 0.0001 132. (0.00050) RY*( 3) H 18 s( 89.69%)p 0.12( 10.31%) 0.0111 0.9470 -0.2869 -0.1444 -0.0010 133. (0.00001) RY*( 4) H 18 s( 5.84%)p16.12( 94.16%) 134. (0.02675) BD*( 1) C 1 - H 2 ( 37.59%) 0.6131* C 1 s( 28.04%)p 2.56( 71.89%)d 0.00( 0.06%) 0.0001 -0.5293 -0.0156 -0.0001 -0.0040 0.0182 -0.4688 -0.0031 -0.7059 0.0220 -0.0013 -0.0046 -0.0193 0.0061 -0.0146 ( 62.41%) -0.7900* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0055 -0.0014 0.0143 0.0185 135. (0.02679) BD*( 1) C 1 - H 3 ( 37.59%) 0.6131* C 1 s( 28.04%)p 2.56( 71.89%)d 0.00( 0.06%) 0.0001 -0.5293 -0.0156 -0.0001 -0.0042 0.0182 -0.4671 -0.0031 0.7070 -0.0220 -0.0013 0.0046 0.0192 0.0061 -0.0146 ( 62.41%) -0.7900* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0055 -0.0014 0.0142 -0.0185 136. (0.05299) BD*( 1) C 1 - N 16 ( 66.38%) 0.8148* C 1 s( 20.84%)p 3.79( 78.98%)d 0.01( 0.18%) -0.0002 -0.4562 0.0174 0.0000 -0.7203 -0.0162 0.5202 0.0089 -0.0007 0.0000 0.0357 -0.0001 0.0000 -0.0112 0.0201 ( 33.62%) -0.5798* N 16 s( 24.36%)p 3.10( 75.60%)d 0.00( 0.04%) 0.0000 -0.4936 -0.0003 -0.0003 0.7284 -0.0004 -0.4749 -0.0002 0.0006 0.0000 0.0152 0.0000 0.0000 -0.0063 0.0094 137. (0.00770) BD*( 1) C 1 - O 17 ( 65.83%) 0.8113* C 1 s( 23.27%)p 3.29( 76.49%)d 0.01( 0.23%) 0.0000 0.4797 -0.0505 -0.0008 -0.6900 -0.0376 -0.5355 -0.0264 0.0005 0.0000 0.0416 -0.0001 0.0000 0.0070 -0.0239 ( 34.17%) -0.5846* O 17 s( 30.37%)p 2.29( 69.55%)d 0.00( 0.08%) 0.0000 0.5510 -0.0076 -0.0028 0.6147 0.0059 0.5636 0.0030 -0.0005 0.0000 0.0198 0.0000 0.0000 -0.0086 -0.0180 138. (0.00591) BD*( 1) C 4 - H 5 ( 35.65%) 0.5971* C 4 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 0.5206 0.0034 -0.0003 -0.6962 0.0124 -0.4930 -0.0042 -0.0110 0.0206 0.0170 0.0031 0.0025 0.0081 -0.0109 ( 64.35%) -0.8022* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0187 0.0136 -0.0023 139. (0.00450) BD*( 1) C 4 - H 6 ( 36.70%) 0.6058* C 4 s( 26.44%)p 2.78( 73.51%)d 0.00( 0.05%) 0.0000 -0.5142 -0.0028 0.0004 -0.7169 0.0117 0.4682 0.0082 0.0339 -0.0220 0.0168 0.0042 -0.0028 -0.0100 0.0110 ( 63.30%) -0.7956* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0178 -0.0143 0.0029 140. (0.00471) BD*( 1) C 4 - H 7 ( 36.80%) 0.6066* C 4 s( 26.20%)p 2.81( 73.74%)d 0.00( 0.05%) 0.0000 -0.5119 -0.0034 0.0004 -0.0042 -0.0002 -0.5199 0.0246 -0.6829 -0.0113 -0.0002 -0.0004 -0.0202 0.0091 -0.0066 ( 63.20%) -0.7950* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0000 0.0100 0.0207 141. (0.01958) BD*( 1) C 4 - N 16 ( 66.64%) 0.8163* C 4 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.17%) -0.0003 -0.4497 0.0237 -0.0023 0.0187 -0.0008 -0.5150 -0.0206 0.7270 0.0312 0.0008 -0.0008 0.0333 0.0118 -0.0201 ( 33.36%) -0.5776* N 16 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5022 0.0016 0.0000 -0.0158 -0.0013 0.4966 0.0005 -0.7076 0.0006 0.0004 -0.0004 0.0140 0.0043 -0.0091 142. (0.00436) BD*( 1) C 8 - H 9 ( 36.31%) 0.6026* C 8 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0027 0.0004 -0.7058 -0.0071 0.4864 -0.0249 -0.0007 0.0000 0.0194 0.0000 0.0000 -0.0033 0.0109 ( 63.69%) -0.7981* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0209 -0.0095 0.0000 143. (0.00510) BD*( 1) C 8 - H 10 ( 36.56%) 0.6047* C 8 s( 26.36%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 -0.5135 -0.0036 0.0004 0.0409 -0.0228 -0.4827 -0.0075 0.7075 -0.0117 0.0031 -0.0041 0.0173 0.0050 -0.0132 ( 63.44%) -0.7965* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 0.0029 0.0145 -0.0177 144. (0.00510) BD*( 1) C 8 - H 11 ( 36.56%) 0.6047* C 8 s( 26.36%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 -0.5134 -0.0036 0.0004 0.0410 -0.0228 -0.4846 -0.0075 -0.7061 0.0118 0.0032 0.0041 -0.0174 0.0051 -0.0131 ( 63.44%) -0.7965* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 0.0029 0.0145 0.0176 145. (0.01577) BD*( 1) C 8 - N 16 ( 66.12%) 0.8132* C 8 s( 20.88%)p 3.78( 78.95%)d 0.01( 0.16%) 0.0003 0.4564 -0.0230 0.0026 -0.7036 -0.0274 -0.5414 -0.0253 0.0007 0.0000 0.0335 0.0000 0.0000 0.0090 -0.0205 ( 33.88%) -0.5820* N 16 s( 25.20%)p 2.97( 74.76%)d 0.00( 0.03%) 0.0000 0.5020 -0.0017 -0.0002 0.6845 0.0023 0.5283 -0.0020 -0.0007 0.0000 0.0153 0.0000 0.0000 0.0029 -0.0096 146. (0.00591) BD*( 1) C 12 - H 13 ( 35.65%) 0.5971* C 12 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 0.5206 0.0034 -0.0003 -0.6961 0.0124 -0.4931 -0.0042 0.0124 -0.0206 0.0170 -0.0031 -0.0025 0.0081 -0.0109 ( 64.35%) -0.8022* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0187 0.0136 0.0023 147. (0.00471) BD*( 1) C 12 - H 14 ( 36.80%) 0.6066* C 12 s( 26.20%)p 2.81( 73.74%)d 0.00( 0.05%) 0.0000 -0.5119 -0.0034 0.0004 -0.0040 -0.0002 -0.5181 0.0247 0.6843 0.0113 -0.0002 0.0004 0.0202 0.0091 -0.0067 ( 63.20%) -0.7950* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0000 0.0099 -0.0207 148. (0.00451) BD*( 1) C 12 - H 15 ( 36.70%) 0.6058* C 12 s( 26.44%)p 2.78( 73.51%)d 0.00( 0.05%) 0.0000 -0.5142 -0.0028 0.0004 -0.7170 0.0117 0.4680 0.0083 -0.0350 0.0220 0.0168 -0.0043 0.0028 -0.0101 0.0110 ( 63.30%) -0.7956* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0178 -0.0143 -0.0028 149. (0.01958) BD*( 1) C 12 - N 16 ( 66.64%) 0.8163* C 12 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.17%) -0.0003 -0.4497 0.0237 -0.0023 0.0187 -0.0008 -0.5169 -0.0207 -0.7257 -0.0311 0.0008 0.0008 -0.0334 0.0119 -0.0200 ( 33.36%) -0.5776* N 16 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5021 0.0016 0.0000 -0.0158 -0.0013 0.4984 0.0005 0.7063 -0.0006 0.0004 0.0004 -0.0140 0.0044 -0.0091 150. (0.00407) BD*( 1) O 17 - H 18 ( 23.37%) 0.4834* O 17 s( 21.30%)p 3.69( 78.62%)d 0.00( 0.07%) -0.0002 0.4612 -0.0169 0.0017 -0.7868 -0.0310 0.4075 -0.0148 0.0013 0.0000 -0.0216 0.0000 0.0000 -0.0074 -0.0144 ( 76.63%) -0.8754* H 18 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0014 0.0437 -0.0188 -0.0001 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 ======================================================================================== 1. BD ( 1) C 1 - H 2 35.2 85.7 34.6 91.7 3.5 -- -- -- 2. BD ( 1) C 1 - H 3 145.0 85.7 145.5 91.7 3.5 -- -- -- 3. BD ( 1) C 1 - N 16 90.0 326.3 90.0 324.3 2.0 -- -- -- 4. BD ( 1) C 1 - O 17 90.0 220.2 90.0 217.7 2.5 90.0 42.4 2.2 17. BD ( 1) O 17 - H 18 89.9 150.7 89.9 154.4 3.7 -- -- -- 24. LP ( 1) O 17 -- -- 90.7 272.0 -- -- -- -- 25. LP ( 2) O 17 -- -- 0.4 282.8 -- -- -- -- 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 /120. RY*( 1) O 17 0.94 1.58 0.034 1. BD ( 1) C 1 - H 2 /149. BD*( 1) C 12 - N 16 2.78 0.79 0.042 2. BD ( 1) C 1 - H 3 /120. RY*( 1) O 17 0.94 1.58 0.035 2. BD ( 1) C 1 - H 3 /141. BD*( 1) C 4 - N 16 2.78 0.79 0.042 3. BD ( 1) C 1 - N 16 / 44. RY*( 1) C 4 1.23 1.55 0.039 3. BD ( 1) C 1 - N 16 / 66. RY*( 1) C 8 1.34 1.59 0.041 3. BD ( 1) C 1 - N 16 / 88. RY*( 1) C 12 1.23 1.55 0.039 3. BD ( 1) C 1 - N 16 /121. RY*( 2) O 17 0.51 2.03 0.029 3. BD ( 1) C 1 - N 16 /139. BD*( 1) C 4 - H 6 1.01 1.19 0.031 3. BD ( 1) C 1 - N 16 /141. BD*( 1) C 4 - N 16 0.62 0.97 0.022 3. BD ( 1) C 1 - N 16 /142. BD*( 1) C 8 - H 9 1.08 1.18 0.032 3. BD ( 1) C 1 - N 16 /145. BD*( 1) C 8 - N 16 0.57 0.97 0.021 3. BD ( 1) C 1 - N 16 /148. BD*( 1) C 12 - H 15 1.01 1.19 0.031 3. BD ( 1) C 1 - N 16 /149. BD*( 1) C 12 - N 16 0.62 0.97 0.022 3. BD ( 1) C 1 - N 16 /150. BD*( 1) O 17 - H 18 1.66 1.20 0.040 4. BD ( 1) C 1 - O 17 /145. BD*( 1) C 8 - N 16 1.34 1.11 0.035 5. BD ( 1) C 4 - H 5 /145. BD*( 1) C 8 - N 16 2.67 0.77 0.040 6. BD ( 1) C 4 - H 6 /136. BD*( 1) C 1 - N 16 2.76 0.75 0.041 7. BD ( 1) C 4 - H 7 /149. BD*( 1) C 12 - N 16 2.59 0.77 0.040 8. BD ( 1) C 4 - N 16 / 27. RY*( 2) C 1 1.04 1.68 0.037 8. BD ( 1) C 4 - N 16 / 67. RY*( 2) C 8 0.95 1.60 0.035 8. BD ( 1) C 4 - N 16 / 89. RY*( 2) C 12 0.87 1.58 0.033 8. BD ( 1) C 4 - N 16 /135. BD*( 1) C 1 - H 3 0.91 1.16 0.029 8. BD ( 1) C 4 - N 16 /136. BD*( 1) C 1 - N 16 0.55 0.95 0.021 8. BD ( 1) C 4 - N 16 /143. BD*( 1) C 8 - H 10 1.13 1.18 0.033 8. BD ( 1) C 4 - N 16 /145. BD*( 1) C 8 - N 16 0.68 0.97 0.023 8. BD ( 1) C 4 - N 16 /147. BD*( 1) C 12 - H 14 1.06 1.18 0.032 8. BD ( 1) C 4 - N 16 /149. BD*( 1) C 12 - N 16 0.66 0.97 0.023 9. BD ( 1) C 8 - H 9 /136. BD*( 1) C 1 - N 16 2.56 0.76 0.040 10. BD ( 1) C 8 - H 10 /141. BD*( 1) C 4 - N 16 2.62 0.78 0.040 11. BD ( 1) C 8 - H 11 /149. BD*( 1) C 12 - N 16 2.62 0.78 0.040 12. BD ( 1) C 8 - N 16 / 28. RY*( 3) C 1 0.95 1.81 0.037 12. BD ( 1) C 8 - N 16 / 45. RY*( 2) C 4 1.03 1.59 0.036 12. BD ( 1) C 8 - N 16 / 89. RY*( 2) C 12 1.03 1.59 0.036 12. BD ( 1) C 8 - N 16 /136. BD*( 1) C 1 - N 16 0.53 0.95 0.020 12. BD ( 1) C 8 - N 16 /137. BD*( 1) C 1 - O 17 1.65 1.04 0.037 12. BD ( 1) C 8 - N 16 /138. BD*( 1) C 4 - H 5 1.01 1.21 0.031 12. BD ( 1) C 8 - N 16 /141. BD*( 1) C 4 - N 16 0.69 0.97 0.023 12. BD ( 1) C 8 - N 16 /146. BD*( 1) C 12 - H 13 1.01 1.21 0.031 12. BD ( 1) C 8 - N 16 /149. BD*( 1) C 12 - N 16 0.69 0.97 0.023 13. BD ( 1) C 12 - H 13 /145. BD*( 1) C 8 - N 16 2.67 0.77 0.040 14. BD ( 1) C 12 - H 14 /141. BD*( 1) C 4 - N 16 2.59 0.77 0.040 15. BD ( 1) C 12 - H 15 /136. BD*( 1) C 1 - N 16 2.76 0.75 0.041 16. BD ( 1) C 12 - N 16 / 27. RY*( 2) C 1 1.05 1.68 0.038 16. BD ( 1) C 12 - N 16 / 45. RY*( 2) C 4 0.86 1.58 0.033 16. BD ( 1) C 12 - N 16 / 67. RY*( 2) C 8 0.95 1.60 0.035 16. BD ( 1) C 12 - N 16 /134. BD*( 1) C 1 - H 2 0.91 1.16 0.029 16. BD ( 1) C 12 - N 16 /136. BD*( 1) C 1 - N 16 0.55 0.95 0.021 16. BD ( 1) C 12 - N 16 /140. BD*( 1) C 4 - H 7 1.06 1.18 0.032 16. BD ( 1) C 12 - N 16 /141. BD*( 1) C 4 - N 16 0.66 0.97 0.023 16. BD ( 1) C 12 - N 16 /144. BD*( 1) C 8 - H 11 1.13 1.18 0.033 16. BD ( 1) C 12 - N 16 /145. BD*( 1) C 8 - N 16 0.68 0.97 0.023 17. BD ( 1) O 17 - H 18 / 28. RY*( 3) C 1 0.96 1.79 0.037 17. BD ( 1) O 17 - H 18 /136. BD*( 1) C 1 - N 16 4.26 0.94 0.057 18. CR ( 1) C 1 /118. RY*( 9) N 16 0.62 11.31 0.075 18. CR ( 1) C 1 /137. BD*( 1) C 1 - O 17 0.59 10.49 0.070 19. CR ( 1) C 4 / 54. RY*( 1) H 5 0.63 10.81 0.073 19. CR ( 1) C 4 / 58. RY*( 1) H 6 0.52 10.76 0.067 19. CR ( 1) C 4 / 62. RY*( 1) H 7 0.51 10.76 0.066 19. CR ( 1) C 4 /117. RY*( 8) N 16 0.53 11.12 0.069 20. CR ( 1) C 8 / 76. RY*( 1) H 9 0.54 10.76 0.068 20. CR ( 1) C 8 / 80. RY*( 1) H 10 0.53 10.77 0.068 20. CR ( 1) C 8 / 84. RY*( 1) H 11 0.53 10.77 0.068 20. CR ( 1) C 8 /110. RY*( 1) N 16 0.66 11.34 0.077 21. CR ( 1) C 12 / 98. RY*( 1) H 13 0.63 10.81 0.073 21. CR ( 1) C 12 /102. RY*( 1) H 14 0.51 10.76 0.066 21. CR ( 1) C 12 /106. RY*( 1) H 15 0.52 10.76 0.067 21. CR ( 1) C 12 /117. RY*( 8) N 16 0.53 11.12 0.069 22. CR ( 1) N 16 / 26. RY*( 1) C 1 0.59 15.36 0.085 22. CR ( 1) N 16 / 46. RY*( 3) C 4 0.81 15.34 0.100 22. CR ( 1) N 16 / 68. RY*( 3) C 8 0.74 15.42 0.095 22. CR ( 1) N 16 / 90. RY*( 3) C 12 0.81 15.34 0.100 23. CR ( 1) O 17 / 26. RY*( 1) C 1 0.99 20.04 0.126 23. CR ( 1) O 17 / 28. RY*( 3) C 1 0.90 20.05 0.120 23. CR ( 1) O 17 / 31. RY*( 6) C 1 0.59 20.03 0.097 24. LP ( 1) O 17 / 26. RY*( 1) C 1 2.14 1.66 0.054 24. LP ( 1) O 17 / 31. RY*( 6) C 1 0.71 1.66 0.031 24. LP ( 1) O 17 /131. RY*( 2) H 18 1.04 3.00 0.050 24. LP ( 1) O 17 /134. BD*( 1) C 1 - H 2 1.27 1.04 0.033 24. LP ( 1) O 17 /135. BD*( 1) C 1 - H 3 1.17 1.04 0.031 24. LP ( 1) O 17 /136. BD*( 1) C 1 - N 16 3.72 0.82 0.050 25. LP ( 2) O 17 / 29. RY*( 4) C 1 1.42 2.64 0.055 25. LP ( 2) O 17 /130. RY*( 1) H 18 1.73 2.61 0.061 25. LP ( 2) O 17 /134. BD*( 1) C 1 - H 2 7.12 0.75 0.065 25. LP ( 2) O 17 /135. BD*( 1) C 1 - H 3 7.27 0.75 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) C 1 - H 2 1.98965 -0.72293 149(v),120(v) 2. BD ( 1) C 1 - H 3 1.98965 -0.72288 141(v),120(v) 3. BD ( 1) C 1 - N 16 1.98120 -0.90123 150(v),66(v),88(v),44(v) 142(v),139(v),148(v),141(g) 149(g),145(g),121(v) 4. BD ( 1) C 1 - O 17 1.99652 -1.04292 145(v) 5. BD ( 1) C 4 - H 5 1.99082 -0.69885 145(v) 6. BD ( 1) C 4 - H 6 1.99029 -0.70300 136(v) 7. BD ( 1) C 4 - H 7 1.99105 -0.70267 149(v) 8. BD ( 1) C 4 - N 16 1.98417 -0.89829 143(v),147(v),27(v),67(v) 135(v),89(v),145(g),149(g) 136(g) 9. BD ( 1) C 8 - H 9 1.99042 -0.70906 136(v) 10. BD ( 1) C 8 - H 10 1.99101 -0.71051 141(v) 11. BD ( 1) C 8 - H 11 1.99101 -0.71051 149(v) 12. BD ( 1) C 8 - N 16 1.98421 -0.90674 137(v),45(v),89(v),138(v) 146(v),28(v),141(g),149(g) 136(g) 13. BD ( 1) C 12 - H 13 1.99082 -0.69885 145(v) 14. BD ( 1) C 12 - H 14 1.99105 -0.70266 141(v) 15. BD ( 1) C 12 - H 15 1.99030 -0.70300 136(v) 16. BD ( 1) C 12 - N 16 1.98417 -0.89828 144(v),140(v),27(v),67(v) 134(v),45(v),145(g),141(g) 136(g) 17. BD ( 1) O 17 - H 18 1.98019 -0.89215 136(v),28(v) 18. CR ( 1) C 1 1.99938 -10.35785 118(v),137(g) 19. CR ( 1) C 4 1.99946 -10.28082 54(v),117(v),58(v),62(v) 20. CR ( 1) C 8 1.99946 -10.28965 110(v),76(v),80(v),84(v) 21. CR ( 1) C 12 1.99946 -10.28081 98(v),117(v),106(v),102(v) 22. CR ( 1) N 16 1.99949 -14.47251 46(v),90(v),68(v),26(v) 23. CR ( 1) O 17 1.99980 -19.15538 26(v),28(v),31(v) 24. LP ( 1) O 17 1.96290 -0.77611 136(v),26(v),134(v),135(v) 131(v),31(v) 25. LP ( 2) O 17 1.95480 -0.48242 135(v),134(v),130(v),29(v) 26. RY*( 1) C 1 0.00465 0.88740 27. RY*( 2) C 1 0.00339 0.78098 28. RY*( 3) C 1 0.00288 0.89928 29. RY*( 4) C 1 0.00201 2.15944 30. RY*( 5) C 1 0.00090 1.76895 31. RY*( 6) C 1 0.00044 0.87924 32. RY*( 7) C 1 0.00017 2.30166 33. RY*( 8) C 1 0.00002 1.99049 34. RY*( 9) C 1 0.00001 1.85421 35. RY*( 10) C 1 0.00000 3.52884 36. RY*( 1) H 2 0.00149 0.48429 37. RY*( 2) H 2 0.00007 2.16128 38. RY*( 3) H 2 0.00004 2.21270 39. RY*( 4) H 2 0.00001 2.79655 40. RY*( 1) H 3 0.00149 0.48438 41. RY*( 2) H 3 0.00007 2.16133 42. RY*( 3) H 3 0.00004 2.21270 43. RY*( 4) H 3 0.00001 2.79659 44. RY*( 1) C 4 0.00354 0.64763 45. RY*( 2) C 4 0.00306 0.68406 46. RY*( 3) C 4 0.00166 0.87091 47. RY*( 4) C 4 0.00030 0.94629 48. RY*( 5) C 4 0.00005 2.02628 49. RY*( 6) C 4 0.00002 2.35037 50. RY*( 7) C 4 0.00001 1.98341 51. RY*( 8) C 4 0.00001 1.96062 52. RY*( 9) C 4 0.00001 2.15370 53. RY*( 10) C 4 0.00000 3.66813 54. RY*( 1) H 5 0.00091 0.52729 55. RY*( 2) H 5 0.00007 2.20907 56. RY*( 3) H 5 0.00005 2.18707 57. RY*( 4) H 5 0.00001 2.74667 58. RY*( 1) H 6 0.00050 0.47911 59. RY*( 2) H 6 0.00005 2.18094 60. RY*( 3) H 6 0.00005 2.16236 61. RY*( 4) H 6 0.00000 2.78458 62. RY*( 1) H 7 0.00050 0.48095 63. RY*( 2) H 7 0.00006 2.17944 64. RY*( 3) H 7 0.00005 2.16551 65. RY*( 4) H 7 0.00000 2.78216 66. RY*( 1) C 8 0.00302 0.68849 67. RY*( 2) C 8 0.00298 0.70360 68. RY*( 3) C 8 0.00110 0.94841 69. RY*( 4) C 8 0.00027 0.81960 70. RY*( 5) C 8 0.00003 1.91097 71. RY*( 6) C 8 0.00001 1.83382 72. RY*( 7) C 8 0.00001 2.18382 73. RY*( 8) C 8 0.00002 2.13171 74. RY*( 9) C 8 0.00001 2.14023 75. RY*( 10) C 8 0.00000 3.85971 76. RY*( 1) H 9 0.00050 0.47093 77. RY*( 2) H 9 0.00005 2.16953 78. RY*( 3) H 9 0.00006 2.17363 79. RY*( 4) H 9 0.00000 2.77667 80. RY*( 1) H 10 0.00061 0.47656 81. RY*( 2) H 10 0.00005 2.17080 82. RY*( 3) H 10 0.00005 2.16920 83. RY*( 4) H 10 0.00000 2.76632 84. RY*( 1) H 11 0.00061 0.47655 85. RY*( 2) H 11 0.00005 2.17077 86. RY*( 3) H 11 0.00005 2.16921 87. RY*( 4) H 11 0.00000 2.76633 88. RY*( 1) C 12 0.00354 0.64774 89. RY*( 2) C 12 0.00306 0.68405 90. RY*( 3) C 12 0.00166 0.87106 91. RY*( 4) C 12 0.00030 0.94599 92. RY*( 5) C 12 0.00005 2.02654 93. RY*( 6) C 12 0.00002 2.35074 94. RY*( 7) C 12 0.00001 1.98387 95. RY*( 8) C 12 0.00001 1.95973 96. RY*( 9) C 12 0.00001 2.15378 97. RY*( 10) C 12 0.00000 3.66802 98. RY*( 1) H 13 0.00091 0.52720 99. RY*( 2) H 13 0.00007 2.20915 100. RY*( 3) H 13 0.00005 2.18705 101. RY*( 4) H 13 0.00001 2.74677 102. RY*( 1) H 14 0.00050 0.48097 103. RY*( 2) H 14 0.00006 2.17946 104. RY*( 3) H 14 0.00005 2.16554 105. RY*( 4) H 14 0.00000 2.78217 106. RY*( 1) H 15 0.00050 0.47911 107. RY*( 2) H 15 0.00005 2.18092 108. RY*( 3) H 15 0.00005 2.16236 109. RY*( 4) H 15 0.00000 2.78461 110. RY*( 1) N 16 0.00123 1.05303 111. RY*( 2) N 16 0.00091 1.49915 112. RY*( 3) N 16 0.00073 1.67513 113. RY*( 4) N 16 0.00067 1.81689 114. RY*( 5) N 16 0.00058 2.15293 115. RY*( 6) N 16 0.00058 2.12345 116. RY*( 7) N 16 0.00035 1.75155 117. RY*( 8) N 16 0.00034 0.84274 118. RY*( 9) N 16 0.00027 0.94816 119. RY*( 10) N 16 0.00001 3.85675 120. RY*( 1) O 17 0.00235 0.86029 121. RY*( 2) O 17 0.00117 1.12453 122. RY*( 3) O 17 0.00014 1.25982 123. RY*( 4) O 17 0.00005 1.23485 124. RY*( 5) O 17 0.00003 1.77825 125. RY*( 6) O 17 0.00002 1.96491 126. RY*( 7) O 17 0.00000 1.88763 127. RY*( 8) O 17 0.00000 3.48082 128. RY*( 9) O 17 0.00000 2.53669 129. RY*( 10) O 17 0.00001 2.01979 130. RY*( 1) H 18 0.00095 2.12771 131. RY*( 2) H 18 0.00071 2.22351 132. RY*( 3) H 18 0.00050 0.68895 133. RY*( 4) H 18 0.00001 2.64986 134. BD*( 1) C 1 - H 2 0.02675 0.26514 135. BD*( 1) C 1 - H 3 0.02679 0.26517 136. BD*( 1) C 1 - N 16 0.05299 0.04681 137. BD*( 1) C 1 - O 17 0.00770 0.13419 138. BD*( 1) C 4 - H 5 0.00591 0.30194 139. BD*( 1) C 4 - H 6 0.00450 0.28537 140. BD*( 1) C 4 - H 7 0.00471 0.28290 141. BD*( 1) C 4 - N 16 0.01958 0.06685 142. BD*( 1) C 8 - H 9 0.00436 0.28118 143. BD*( 1) C 8 - H 10 0.00510 0.27756 144. BD*( 1) C 8 - H 11 0.00510 0.27755 145. BD*( 1) C 8 - N 16 0.01577 0.06818 146. BD*( 1) C 12 - H 13 0.00591 0.30195 147. BD*( 1) C 12 - H 14 0.00471 0.28292 148. BD*( 1) C 12 - H 15 0.00451 0.28538 149. BD*( 1) C 12 - N 16 0.01958 0.06684 150. BD*( 1) O 17 - H 18 0.00407 0.29642 ------------------------------- Total Lewis 49.72128 ( 99.4426%) Valence non-Lewis 0.21803 ( 0.4361%) Rydberg non-Lewis 0.06068 ( 0.1214%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-15-36-2\SP\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\21 -Nov-2012\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\(NM e3CH2OH)+ MO ecm10\\1,1\C,0,-0.87978007,0.84157406,-0.001096\H,0,-0.83 266506,1.47194311,0.89617607\H,0,-0.83240506,1.46982111,-0.89985007\C, 0,0.41493103,-0.87244407,1.23649509\H,0,-0.47068904,-1.50391812,1.2368 541\H,0,1.3217411,-1.47626611,1.21003309\H,0,0.41919203,-0.22850502,2. 11650916\C,0,1.57486212,0.92225007,-0.001148\H,0,2.48296819,0.31972902 ,-0.000221\H,0,1.54460512,1.54403712,-0.89650007\H,0,1.54444112,1.5465 1812,0.89247307\C,0,0.41494303,-0.87557907,-1.23424009\H,0,-0.47051404 ,-1.50728212,-1.23287909\H,0,0.41887503,-0.23386502,-2.11588116\H,0,1. 3219161,-1.47909611,-1.20640309\N,0,0.38556803,-0.002142,0.000031\O,0, -1.93920015,-0.052998,-0.000232\H,0,-2.78257021,0.42106103,0.001255\\V ersion=EM64L-G09RevC.01\State=1-A\HF=-289.3932002\RMSD=3.451e-09\Dipol e=0.3215198,0.5315514,0.0008652\Quadrupole=3.1917746,-1.2360935,-1.955 6811,-2.3836532,-0.0061392,0.0006498\PG=C01 [X(C4H12N1O1)]\\@ DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. Job cpu time: 0 days 0 hours 1 minutes 57.7 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 21 21:05:00 2012.