Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 512. 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 11-Feb-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\N(CH3)3 (CH2OH)_NBO.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 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=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.41491 -0.87576 -1.23409 H 0.42127 -0.23402 -2.11578 H 1.32081 -1.48085 -1.20499 H -0.47182 -1.50568 -1.23393 C -0.8797 0.84175 -0.00149 H -0.83267 1.47233 0.89564 H -0.83238 1.46944 -0.90063 C 1.57509 0.92184 -0.00124 H 1.54472 1.54611 0.89236 H 2.483 0.31899 -0.00014 H 1.545 1.54328 -0.89682 C 0.41455 -0.87193 1.23684 H 1.32037 -1.47726 1.20978 H 0.42087 -0.22748 2.11655 H -0.47227 -1.50171 1.23844 N 0.38559 -0.00218 0.00003 O -1.93908 -0.05303 -0.00024 H -2.78248 0.42096 0.00114 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414905 -0.875757 -1.234093 2 1 0 0.421269 -0.234021 -2.115779 3 1 0 1.320813 -1.480850 -1.204990 4 1 0 -0.471821 -1.505679 -1.233927 5 6 0 -0.879697 0.841750 -0.001488 6 1 0 -0.832667 1.472326 0.895635 7 1 0 -0.832381 1.469440 -0.900629 8 6 0 1.575085 0.921839 -0.001242 9 1 0 1.544715 1.546105 0.892361 10 1 0 2.482996 0.318990 -0.000144 11 1 0 1.545000 1.543278 -0.896821 12 6 0 0.414554 -0.871933 1.236842 13 1 0 1.320369 -1.477259 1.209784 14 1 0 0.420866 -0.227482 2.116548 15 1 0 -0.472272 -1.501712 1.238435 16 7 0 0.385587 -0.002175 0.000030 17 8 0 -1.939075 -0.053034 -0.000242 18 1 0 -2.782478 0.420961 0.001140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090521 0.000000 3 H 1.089795 1.786980 0.000000 4 H 1.087697 1.786725 1.793039 0.000000 5 C 2.478939 2.705554 3.418352 2.682479 0.000000 6 H 3.406710 3.681384 4.215608 3.678826 1.097574 7 H 2.677101 2.439264 3.665118 3.015365 1.097583 8 C 2.469269 2.671810 2.699366 3.406197 2.456088 9 H 3.415215 3.671496 3.689373 4.230946 2.678219 10 H 2.688317 3.005404 2.457997 3.685455 3.403084 11 H 2.691207 2.430519 3.048045 3.671151 2.678230 12 C 2.470938 3.412777 2.674814 2.700369 2.478963 13 H 2.674734 3.662430 2.414777 3.030590 3.418373 14 H 3.412783 4.232332 3.662438 3.695451 2.705697 15 H 2.700425 3.695431 3.030827 2.472365 2.682390 16 N 1.512304 2.128773 2.124429 2.125635 1.520906 17 O 2.782172 3.174819 3.757252 2.405201 1.386695 18 H 3.664770 3.895426 4.680666 3.252148 1.948755 6 7 8 9 10 6 H 0.000000 7 H 1.796266 0.000000 8 C 2.627678 2.627671 0.000000 9 H 2.378529 2.978469 1.090485 0.000000 10 H 3.623013 3.623001 1.089830 1.784026 0.000000 11 H 2.978462 2.378530 1.090483 1.789184 1.784026 12 C 2.677225 3.406708 2.469272 2.691252 2.688286 13 H 3.665284 4.215591 2.699469 3.048248 2.458076 14 H 2.439533 3.681512 2.671740 2.430490 3.005228 15 H 3.015344 3.678725 3.406181 3.671130 3.685464 16 N 2.111967 2.111938 1.506223 2.130024 2.121856 17 O 2.086494 2.086479 3.646875 3.935833 4.437692 18 H 2.388986 2.390685 4.386256 4.559038 5.266461 11 12 13 14 15 11 H 0.000000 12 C 3.415212 0.000000 13 H 3.689429 1.089795 0.000000 14 H 3.671466 1.090523 1.786972 0.000000 15 H 4.230918 1.087697 1.793037 1.786740 0.000000 16 N 2.130025 1.512290 2.124428 2.128769 2.125601 17 O 3.935841 2.782183 3.757200 3.174989 2.405099 18 H 4.559934 3.663270 4.679467 3.893179 3.250326 16 17 18 16 N 0.000000 17 O 2.325218 0.000000 18 H 3.196198 0.967472 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 0.414905 -0.875757 -1.234093 2 1 0 0.421269 -0.234021 -2.115779 3 1 0 1.320813 -1.480850 -1.204990 4 1 0 -0.471821 -1.505679 -1.233927 5 6 0 -0.879697 0.841750 -0.001488 6 1 0 -0.832667 1.472326 0.895635 7 1 0 -0.832381 1.469440 -0.900629 8 6 0 1.575085 0.921839 -0.001242 9 1 0 1.544715 1.546105 0.892361 10 1 0 2.482996 0.318990 -0.000144 11 1 0 1.545000 1.543278 -0.896821 12 6 0 0.414554 -0.871933 1.236842 13 1 0 1.320369 -1.477259 1.209784 14 1 0 0.420866 -0.227482 2.116548 15 1 0 -0.472272 -1.501712 1.238435 16 7 0 0.385587 -0.002175 0.000030 17 8 0 -1.939075 -0.053034 -0.000242 18 1 0 -2.782478 0.420961 0.001140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5732955 2.7357411 2.7258245 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0214816315 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 on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.393219051 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 -- -19.34189 -14.64139 -10.46952 -10.41282 -10.40388 Alpha occ. eigenvalues -- -10.40387 -1.23885 -1.17383 -0.92215 -0.91705 Alpha occ. eigenvalues -- -0.90692 -0.79692 -0.73182 -0.69966 -0.69919 Alpha occ. eigenvalues -- -0.66102 -0.63920 -0.60272 -0.58960 -0.58422 Alpha occ. eigenvalues -- -0.57461 -0.57120 -0.57099 -0.54091 -0.46628 Alpha virt. eigenvalues -- -0.11993 -0.09179 -0.06443 -0.06434 -0.05991 Alpha virt. eigenvalues -- -0.04477 -0.02453 -0.01987 -0.01404 -0.00499 Alpha virt. eigenvalues -- -0.00468 0.00335 0.01531 0.02202 0.04010 Alpha virt. eigenvalues -- 0.05268 0.06475 0.29042 0.29934 0.30277 Alpha virt. eigenvalues -- 0.32440 0.33189 0.37565 0.42041 0.42701 Alpha virt. eigenvalues -- 0.47073 0.52042 0.55409 0.55676 0.57982 Alpha virt. eigenvalues -- 0.62192 0.62455 0.63979 0.67184 0.67428 Alpha virt. eigenvalues -- 0.69162 0.70030 0.71264 0.72179 0.72899 Alpha virt. eigenvalues -- 0.73567 0.74558 0.75321 0.78065 0.78476 Alpha virt. eigenvalues -- 0.84834 0.89321 1.00389 1.04522 1.13613 Alpha virt. eigenvalues -- 1.16075 1.24946 1.28006 1.29343 1.31149 Alpha virt. eigenvalues -- 1.31228 1.41966 1.44993 1.56040 1.62150 Alpha virt. eigenvalues -- 1.62393 1.63680 1.64524 1.65711 1.67053 Alpha virt. eigenvalues -- 1.68230 1.70871 1.76667 1.79018 1.82915 Alpha virt. eigenvalues -- 1.82931 1.84636 1.86853 1.86989 1.88234 Alpha virt. eigenvalues -- 1.91256 1.91980 1.92634 1.92947 1.93538 Alpha virt. eigenvalues -- 1.97072 2.09943 2.11727 2.15814 2.21489 Alpha virt. eigenvalues -- 2.23422 2.23954 2.35182 2.37439 2.40693 Alpha virt. eigenvalues -- 2.43393 2.45104 2.46869 2.46967 2.47491 Alpha virt. eigenvalues -- 2.49903 2.50754 2.54044 2.63359 2.67344 Alpha virt. eigenvalues -- 2.68968 2.70139 2.71335 2.74375 2.74607 Alpha virt. eigenvalues -- 2.75405 2.83451 2.98217 3.04608 3.05588 Alpha virt. eigenvalues -- 3.07431 3.21435 3.22076 3.23064 3.24387 Alpha virt. eigenvalues -- 3.24899 3.28047 3.31197 3.32483 3.83871 Alpha virt. eigenvalues -- 4.00480 4.32684 4.33580 4.34326 4.34531 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939495 0.387621 0.390355 0.390760 -0.038971 0.005101 2 H 0.387621 0.510623 -0.024494 -0.021471 -0.002213 -0.000080 3 H 0.390355 -0.024494 0.505817 -0.021766 0.003903 -0.000136 4 H 0.390760 -0.021471 -0.021766 0.467657 -0.005759 0.000275 5 C -0.038971 -0.002213 0.003903 -0.005759 4.703093 0.385471 6 H 0.005101 -0.000080 -0.000136 0.000275 0.385471 0.577861 7 H -0.007941 0.004101 -0.000082 -0.000192 0.385515 -0.046734 8 C -0.042132 -0.002980 -0.003229 0.003521 -0.041646 -0.001170 9 H 0.004009 0.000014 0.000021 -0.000179 -0.003427 0.004543 10 H -0.003014 -0.000422 0.003155 0.000018 0.003578 -0.000104 11 H -0.003441 0.003297 -0.000392 0.000012 -0.003424 -0.000774 12 C -0.046386 0.003830 -0.003539 -0.002388 -0.038943 -0.007939 13 H -0.003539 0.000046 0.003268 -0.000407 0.003904 -0.000082 14 H 0.003830 -0.000202 0.000046 0.000030 -0.002214 0.004099 15 H -0.002388 0.000030 -0.000407 0.002610 -0.005756 -0.000193 16 N 0.228426 -0.029485 -0.029384 -0.027513 0.221569 -0.036441 17 O -0.002418 -0.000690 0.000194 0.010283 0.251833 -0.035955 18 H 0.000177 -0.000026 0.000000 -0.000242 -0.019185 -0.002124 7 8 9 10 11 12 1 C -0.007941 -0.042132 0.004009 -0.003014 -0.003441 -0.046386 2 H 0.004101 -0.002980 0.000014 -0.000422 0.003297 0.003830 3 H -0.000082 -0.003229 0.000021 0.003155 -0.000392 -0.003539 4 H -0.000192 0.003521 -0.000179 0.000018 0.000012 -0.002388 5 C 0.385515 -0.041646 -0.003427 0.003578 -0.003424 -0.038943 6 H -0.046734 -0.001170 0.004543 -0.000104 -0.000774 -0.007939 7 H 0.577872 -0.001164 -0.000773 -0.000104 0.004546 0.005102 8 C -0.001164 4.919862 0.388998 0.392236 0.388998 -0.042120 9 H -0.000773 0.388998 0.502757 -0.022780 -0.023731 -0.003441 10 H -0.000104 0.392236 -0.022780 0.493767 -0.022780 -0.003016 11 H 0.004546 0.388998 -0.023731 -0.022780 0.502742 0.004010 12 C 0.005102 -0.042120 -0.003441 -0.003016 0.004010 4.939501 13 H -0.000135 -0.003227 -0.000391 0.003154 0.000021 0.390352 14 H -0.000080 -0.002981 0.003297 -0.000422 0.000014 0.387622 15 H 0.000275 0.003522 0.000012 0.000018 -0.000179 0.390753 16 N -0.036531 0.240336 -0.028890 -0.028207 -0.028893 0.228378 17 O -0.035997 0.002133 0.000007 -0.000078 0.000007 -0.002412 18 H -0.002072 -0.000130 -0.000003 0.000004 -0.000003 0.000178 13 14 15 16 17 18 1 C -0.003539 0.003830 -0.002388 0.228426 -0.002418 0.000177 2 H 0.000046 -0.000202 0.000030 -0.029485 -0.000690 -0.000026 3 H 0.003268 0.000046 -0.000407 -0.029384 0.000194 0.000000 4 H -0.000407 0.000030 0.002610 -0.027513 0.010283 -0.000242 5 C 0.003904 -0.002214 -0.005756 0.221569 0.251833 -0.019185 6 H -0.000082 0.004099 -0.000193 -0.036441 -0.035955 -0.002124 7 H -0.000135 -0.000080 0.000275 -0.036531 -0.035997 -0.002072 8 C -0.003227 -0.002981 0.003522 0.240336 0.002133 -0.000130 9 H -0.000391 0.003297 0.000012 -0.028890 0.000007 -0.000003 10 H 0.003154 -0.000422 0.000018 -0.028207 -0.000078 0.000004 11 H 0.000021 0.000014 -0.000179 -0.028893 0.000007 -0.000003 12 C 0.390352 0.387622 0.390753 0.228378 -0.002412 0.000178 13 H 0.505812 -0.024495 -0.021764 -0.029384 0.000195 0.000000 14 H -0.024495 0.510656 -0.021474 -0.029484 -0.000690 -0.000026 15 H -0.021764 -0.021474 0.467679 -0.027523 0.010304 -0.000244 16 N -0.029384 -0.029484 -0.027523 6.878212 -0.060053 0.004694 17 O 0.000195 -0.000690 0.010304 -0.060053 8.082747 0.299669 18 H 0.000000 -0.000026 -0.000244 0.004694 0.299669 0.356677 Mulliken charges: 1 1 C -0.199545 2 H 0.172500 3 H 0.176669 4 H 0.204751 5 C 0.202671 6 H 0.154381 7 H 0.154396 8 C -0.198827 9 H 0.179957 10 H 0.184996 11 H 0.179969 12 C -0.199540 13 H 0.176672 14 H 0.172474 15 H 0.204726 16 N -0.409828 17 O -0.519078 18 H 0.362659 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354375 5 C 0.511448 8 C 0.346095 12 C 0.354330 16 N -0.409828 17 O -0.156420 Electronic spatial extent (au): = 601.2278 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8163 Y= 1.3515 Z= 0.0018 Tot= 1.5789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3904 YY= -30.3510 ZZ= -31.3129 XY= -3.2064 XZ= -0.0075 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2944 YY= -1.6662 ZZ= -2.6282 XY= -3.2064 XZ= -0.0075 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7935 YYY= 0.1128 ZZZ= 0.0052 XYY= -0.8880 XXY= 9.3888 XXZ= 0.0214 XZZ= 0.5614 YZZ= -1.1624 YYZ= -0.0030 XYZ= -0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4886 YYYY= -186.6378 ZZZZ= -177.3335 XXXY= -21.9683 XXXZ= -0.0673 YYYX= -0.4785 YYYZ= 0.0295 ZZZX= -0.0044 ZZZY= -0.0137 XXYY= -77.1486 XXZZ= -90.6051 YYZZ= -56.1548 XXYZ= -0.0071 YYXZ= -0.0042 ZZXY= -0.5362 N-N= 2.860214816315D+02 E-N=-1.234255648173D+03 KE= 2.866389950093D+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 -10.28093 2 C 1 S Val( 2S) 1.11673 -0.46691 3 C 1 S Ryd( 3S) 0.00136 1.11701 4 C 1 S Ryd( 4S) 0.00002 4.14431 5 C 1 px Val( 2p) 1.29391 -0.29132 6 C 1 px Ryd( 3p) 0.00343 0.53648 7 C 1 py Val( 2p) 1.12223 -0.27931 8 C 1 py Ryd( 3p) 0.00343 0.49261 9 C 1 pz Val( 2p) 0.94055 -0.26535 10 C 1 pz Ryd( 3p) 0.00318 0.44949 11 C 1 dxy Ryd( 3d) 0.00089 2.35286 12 C 1 dxz Ryd( 3d) 0.00015 1.87040 13 C 1 dyz Ryd( 3d) 0.00136 2.20990 14 C 1 dx2y2 Ryd( 3d) 0.00045 1.98984 15 C 1 dz2 Ryd( 3d) 0.00084 2.16029 16 H 2 S Val( 1S) 0.73530 -0.08813 17 H 2 S Ryd( 2S) 0.00050 0.48549 18 H 2 px Ryd( 2p) 0.00006 2.17971 19 H 2 py Ryd( 2p) 0.00012 2.36343 20 H 2 pz Ryd( 2p) 0.00032 2.58435 21 H 3 S Val( 1S) 0.73285 -0.08589 22 H 3 S Ryd( 2S) 0.00050 0.48333 23 H 3 px Ryd( 2p) 0.00026 2.63401 24 H 3 py Ryd( 2p) 0.00018 2.37123 25 H 3 pz Ryd( 2p) 0.00005 2.12341 26 H 4 S Val( 1S) 0.71312 -0.06488 27 H 4 S Ryd( 2S) 0.00090 0.50213 28 H 4 px Ryd( 2p) 0.00030 2.62754 29 H 4 py Ryd( 2p) 0.00017 2.40883 30 H 4 pz Ryd( 2p) 0.00006 2.13737 31 C 5 S Cor( 1S) 1.99938 -10.35792 32 C 5 S Val( 2S) 1.01716 -0.45743 33 C 5 S Ryd( 3S) 0.00451 1.05935 34 C 5 S Ryd( 4S) 0.00007 4.14794 35 C 5 px Val( 2p) 0.68088 -0.26715 36 C 5 px Ryd( 3p) 0.00343 0.43730 37 C 5 py Val( 2p) 0.92304 -0.27696 38 C 5 py Ryd( 3p) 0.00369 0.46372 39 C 5 pz Val( 2p) 1.26165 -0.30454 40 C 5 pz Ryd( 3p) 0.00415 0.63605 41 C 5 dxy Ryd( 3d) 0.00235 2.10334 42 C 5 dxz Ryd( 3d) 0.00124 1.84773 43 C 5 dyz Ryd( 3d) 0.00185 2.31662 44 C 5 dx2y2 Ryd( 3d) 0.00145 1.96789 45 C 5 dz2 Ryd( 3d) 0.00122 2.11180 46 H 6 S Val( 1S) 0.76410 -0.10994 47 H 6 S Ryd( 2S) 0.00144 0.46548 48 H 6 px Ryd( 2p) 0.00006 2.15019 49 H 6 py Ryd( 2p) 0.00020 2.44212 50 H 6 pz Ryd( 2p) 0.00034 2.60459 51 H 7 S Val( 1S) 0.76410 -0.10989 52 H 7 S Ryd( 2S) 0.00144 0.46555 53 H 7 px Ryd( 2p) 0.00006 2.15027 54 H 7 py Ryd( 2p) 0.00019 2.44036 55 H 7 pz Ryd( 2p) 0.00034 2.60641 56 C 8 S Cor( 1S) 1.99946 -10.28978 57 C 8 S Val( 2S) 1.11282 -0.47431 58 C 8 S Ryd( 3S) 0.00115 1.11906 59 C 8 S Ryd( 4S) 0.00002 4.13629 60 C 8 px Val( 2p) 0.97524 -0.27671 61 C 8 px Ryd( 3p) 0.00302 0.44869 62 C 8 py Val( 2p) 1.10037 -0.28567 63 C 8 py Ryd( 3p) 0.00323 0.47775 64 C 8 pz Val( 2p) 1.28654 -0.30007 65 C 8 pz Ryd( 3p) 0.00296 0.52828 66 C 8 dxy Ryd( 3d) 0.00132 2.20165 67 C 8 dxz Ryd( 3d) 0.00017 1.86227 68 C 8 dyz Ryd( 3d) 0.00096 2.33556 69 C 8 dx2y2 Ryd( 3d) 0.00038 1.96428 70 C 8 dz2 Ryd( 3d) 0.00091 2.17820 71 H 9 S Val( 1S) 0.73086 -0.09212 72 H 9 S Ryd( 2S) 0.00061 0.47865 73 H 9 px Ryd( 2p) 0.00006 2.12302 74 H 9 py Ryd( 2p) 0.00019 2.37541 75 H 9 pz Ryd( 2p) 0.00026 2.61093 76 H 10 S Val( 1S) 0.72506 -0.08763 77 H 10 S Ryd( 2S) 0.00050 0.47570 78 H 10 px Ryd( 2p) 0.00032 2.61158 79 H 10 py Ryd( 2p) 0.00012 2.33482 80 H 10 pz Ryd( 2p) 0.00006 2.17368 81 H 11 S Val( 1S) 0.73086 -0.09211 82 H 11 S Ryd( 2S) 0.00061 0.47865 83 H 11 px Ryd( 2p) 0.00006 2.12303 84 H 11 py Ryd( 2p) 0.00018 2.37340 85 H 11 pz Ryd( 2p) 0.00026 2.61296 86 C 12 S Cor( 1S) 1.99946 -10.28093 87 C 12 S Val( 2S) 1.11672 -0.46691 88 C 12 S Ryd( 3S) 0.00136 1.11699 89 C 12 S Ryd( 4S) 0.00002 4.14431 90 C 12 px Val( 2p) 1.29392 -0.29132 91 C 12 px Ryd( 3p) 0.00344 0.53644 92 C 12 py Val( 2p) 1.12371 -0.27942 93 C 12 py Ryd( 3p) 0.00343 0.49295 94 C 12 pz Val( 2p) 0.93908 -0.26524 95 C 12 pz Ryd( 3p) 0.00318 0.44912 96 C 12 dxy Ryd( 3d) 0.00089 2.35294 97 C 12 dxz Ryd( 3d) 0.00015 1.87032 98 C 12 dyz Ryd( 3d) 0.00136 2.21037 99 C 12 dx2y2 Ryd( 3d) 0.00045 1.99017 100 C 12 dz2 Ryd( 3d) 0.00085 2.15948 101 H 13 S Val( 1S) 0.73284 -0.08589 102 H 13 S Ryd( 2S) 0.00050 0.48332 103 H 13 px Ryd( 2p) 0.00026 2.63390 104 H 13 py Ryd( 2p) 0.00018 2.37155 105 H 13 pz Ryd( 2p) 0.00005 2.12318 106 H 14 S Val( 1S) 0.73532 -0.08815 107 H 14 S Ryd( 2S) 0.00050 0.48547 108 H 14 px Ryd( 2p) 0.00006 2.17969 109 H 14 py Ryd( 2p) 0.00012 2.36557 110 H 14 pz Ryd( 2p) 0.00032 2.58218 111 H 15 S Val( 1S) 0.71312 -0.06490 112 H 15 S Ryd( 2S) 0.00090 0.50211 113 H 15 px Ryd( 2p) 0.00030 2.62764 114 H 15 py Ryd( 2p) 0.00017 2.40887 115 H 15 pz Ryd( 2p) 0.00006 2.13722 116 N 16 S Cor( 1S) 1.99949 -14.47237 117 N 16 S Val( 2S) 1.26415 -0.81686 118 N 16 S Ryd( 3S) 0.00086 1.53611 119 N 16 S Ryd( 4S) 0.00001 3.89332 120 N 16 px Val( 2p) 1.34254 -0.49417 121 N 16 px Ryd( 3p) 0.00069 0.79668 122 N 16 py Val( 2p) 1.34777 -0.49327 123 N 16 py Ryd( 3p) 0.00079 0.80873 124 N 16 pz Val( 2p) 1.35192 -0.49180 125 N 16 pz Ryd( 3p) 0.00037 0.80501 126 N 16 dxy Ryd( 3d) 0.00112 2.15418 127 N 16 dxz Ryd( 3d) 0.00071 1.72410 128 N 16 dyz Ryd( 3d) 0.00104 2.14384 129 N 16 dx2y2 Ryd( 3d) 0.00062 1.81864 130 N 16 dz2 Ryd( 3d) 0.00101 2.04660 131 O 17 S Cor( 1S) 1.99980 -19.15537 132 O 17 S Val( 2S) 1.67510 -1.06782 133 O 17 S Ryd( 3S) 0.00109 1.35503 134 O 17 S Ryd( 4S) 0.00002 3.51407 135 O 17 px Val( 2p) 1.43573 -0.46816 136 O 17 px Ryd( 3p) 0.00216 1.03844 137 O 17 py Val( 2p) 1.68092 -0.49041 138 O 17 py Ryd( 3p) 0.00091 0.94675 139 O 17 pz Val( 2p) 1.95271 -0.48126 140 O 17 pz Ryd( 3p) 0.00264 0.86446 141 O 17 dxy Ryd( 3d) 0.00127 2.61849 142 O 17 dxz Ryd( 3d) 0.00004 1.84863 143 O 17 dyz Ryd( 3d) 0.00182 1.81199 144 O 17 dx2y2 Ryd( 3d) 0.00150 2.03672 145 O 17 dz2 Ryd( 3d) 0.00084 2.11662 146 H 18 S Val( 1S) 0.46489 -0.00417 147 H 18 S Ryd( 2S) 0.00048 0.44099 148 H 18 px Ryd( 2p) 0.00095 2.73122 149 H 18 py Ryd( 2p) 0.00083 2.41021 150 H 18 pz Ryd( 2p) 0.00095 2.12774 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48800 1.99946 4.47343 0.01512 6.48800 H 2 0.26369 0.00000 0.73530 0.00101 0.73631 H 3 0.26616 0.00000 0.73285 0.00100 0.73384 H 4 0.28546 0.00000 0.71312 0.00142 0.71454 C 5 0.09394 1.99938 3.88273 0.02395 5.90606 H 6 0.23387 0.00000 0.76410 0.00203 0.76613 H 7 0.23387 0.00000 0.76410 0.00203 0.76613 C 8 -0.48854 1.99946 4.47496 0.01411 6.48854 H 9 0.26803 0.00000 0.73086 0.00111 0.73197 H 10 0.27394 0.00000 0.72506 0.00100 0.72606 H 11 0.26803 0.00000 0.73086 0.00111 0.73197 C 12 -0.48801 1.99946 4.47343 0.01512 6.48801 H 13 0.26616 0.00000 0.73284 0.00100 0.73384 H 14 0.26367 0.00000 0.73532 0.00101 0.73633 H 15 0.28546 0.00000 0.71312 0.00142 0.71454 N 16 -0.31308 1.99949 5.30637 0.00722 7.31308 O 17 -0.75654 1.99980 6.74447 0.01228 8.75654 H 18 0.53190 0.00000 0.46489 0.00321 0.46810 ======================================================================= * Total * 1.00000 11.99705 37.89780 0.10515 50.00000 Natural Population -------------------------------------------------------- Core 11.99705 ( 99.9754% of 12) Valence 37.89780 ( 99.7310% of 38) Natural Minimal Basis 49.89485 ( 99.7897% of 50) Natural Rydberg Basis 0.10515 ( 0.2103% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 2 1S( 0.74) H 3 1S( 0.73) H 4 1S( 0.71) C 5 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) H 6 1S( 0.76) H 7 1S( 0.76) 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( 0.73) H 14 1S( 0.74) H 15 1S( 0.71) 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 49.72130 0.27870 6 17 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99704 ( 99.975% of 12) Valence Lewis 37.72426 ( 99.274% of 38) ================== ============================ Total Lewis 49.72130 ( 99.443% of 50) ----------------------------------------------------- Valence non-Lewis 0.21803 ( 0.436% of 50) Rydberg non-Lewis 0.06067 ( 0.121% of 50) ================== ============================ Total non-Lewis 0.27870 ( 0.557% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99104) BD ( 1) C 1 - H 2 ( 63.20%) 0.7950* C 1 s( 26.20%)p 2.81( 73.75%)d 0.00( 0.05%) 0.0000 0.5118 0.0034 -0.0004 0.0059 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 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0001 -0.0099 0.0207 2. (1.99029) BD ( 1) C 1 - H 3 ( 63.30%) 0.7956* C 1 s( 26.44%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 0.5142 0.0027 -0.0004 0.7161 -0.0117 -0.4693 -0.0083 0.0359 -0.0220 -0.0168 0.0043 -0.0029 0.0100 -0.0110 ( 36.70%) 0.6058* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0177 0.0143 0.0028 3. (1.99082) BD ( 1) C 1 - H 4 ( 64.35%) 0.8022* C 1 s( 27.11%)p 2.69( 72.84%)d 0.00( 0.05%) 0.0000 -0.5206 -0.0034 0.0003 0.6970 -0.0124 0.4918 0.0043 -0.0114 0.0205 -0.0169 0.0031 0.0025 -0.0082 0.0109 ( 35.65%) 0.5971* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0187 -0.0135 -0.0023 4. (1.98417) BD ( 1) C 1 - N 16 ( 33.36%) 0.5776* C 1 s( 20.28%)p 3.92( 79.56%)d 0.01( 0.17%) -0.0003 -0.4497 0.0237 -0.0023 0.0187 -0.0008 -0.5169 -0.0206 -0.7257 -0.0312 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 -0.5022 0.0016 0.0000 -0.0158 -0.0013 0.4986 0.0005 0.7062 -0.0006 0.0004 0.0004 -0.0140 0.0044 -0.0091 5. (1.98966) BD ( 1) C 5 - H 6 ( 62.41%) 0.7900* C 5 s( 28.05%)p 2.56( 71.89%)d 0.00( 0.06%) -0.0001 0.5294 0.0156 0.0001 0.0040 -0.0182 0.4690 0.0031 0.7057 -0.0220 0.0013 0.0046 0.0193 -0.0061 0.0146 ( 37.59%) 0.6131* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0055 0.0014 -0.0143 -0.0185 6. (1.98965) BD ( 1) C 5 - H 7 ( 62.41%) 0.7900* C 5 s( 28.05%)p 2.56( 71.89%)d 0.00( 0.06%) -0.0001 0.5294 0.0156 0.0001 0.0042 -0.0182 0.4668 0.0032 -0.7072 0.0220 0.0013 -0.0046 -0.0192 -0.0061 0.0147 ( 37.59%) 0.6131* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0055 0.0014 -0.0142 0.0185 7. (1.98120) BD ( 1) C 5 - N 16 ( 33.62%) 0.5798* C 5 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 0.0088 -0.0009 0.0000 0.0357 -0.0001 0.0000 -0.0112 0.0201 ( 66.38%) 0.8148* N 16 s( 24.36%)p 3.10( 75.61%)d 0.00( 0.04%) 0.0000 -0.4935 -0.0003 -0.0003 0.7283 -0.0004 -0.4751 -0.0002 0.0008 0.0000 0.0152 0.0000 0.0000 -0.0063 0.0094 8. (1.99652) BD ( 1) C 5 - O 17 ( 34.17%) 0.5846* C 5 s( 23.26%)p 3.29( 76.50%)d 0.01( 0.23%) 0.0000 0.4797 -0.0504 -0.0008 -0.6900 -0.0375 -0.5356 -0.0264 0.0008 0.0000 0.0416 -0.0001 0.0000 0.0070 -0.0239 ( 65.83%) 0.8114* O 17 s( 30.36%)p 2.29( 69.56%)d 0.00( 0.08%) 0.0000 0.5510 -0.0076 -0.0028 0.6146 0.0059 0.5637 0.0030 -0.0008 0.0000 0.0198 0.0000 0.0000 -0.0086 -0.0180 9. (1.99101) BD ( 1) C 8 - H 9 ( 63.43%) 0.7965* C 8 s( 26.37%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 0.5135 0.0036 -0.0004 -0.0409 0.0228 0.4847 0.0075 0.7060 -0.0118 -0.0032 -0.0041 0.0174 -0.0051 0.0131 ( 36.57%) 0.6047* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 -0.0029 -0.0145 -0.0176 10. (1.99041) BD ( 1) C 8 - H 10 ( 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 0.7056 0.0071 -0.4866 0.0249 0.0009 0.0000 -0.0195 0.0000 0.0000 0.0033 -0.0109 ( 36.31%) 0.6026* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0209 0.0095 0.0000 11. (1.99101) BD ( 1) C 8 - H 11 ( 63.44%) 0.7965* C 8 s( 26.37%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 0.5135 0.0036 -0.0004 -0.0407 0.0228 0.4825 0.0075 -0.7076 0.0117 -0.0031 0.0041 -0.0173 -0.0050 0.0132 ( 36.56%) 0.6047* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 -0.0029 -0.0145 0.0177 12. (1.98422) 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 -0.7038 -0.0275 -0.5412 -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 0.6846 0.0023 0.5282 -0.0019 -0.0007 0.0000 0.0153 0.0000 0.0000 0.0030 -0.0096 13. (1.99029) BD ( 1) C 12 - H 13 ( 63.30%) 0.7956* C 12 s( 26.44%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 0.5142 0.0027 -0.0004 0.7161 -0.0117 -0.4695 -0.0082 -0.0343 0.0220 -0.0168 -0.0042 0.0028 0.0100 -0.0110 ( 36.70%) 0.6058* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0177 0.0143 -0.0029 14. (1.99104) BD ( 1) C 12 - H 14 ( 63.20%) 0.7950* C 12 s( 26.20%)p 2.81( 73.75%)d 0.00( 0.05%) 0.0000 0.5118 0.0034 -0.0004 0.0058 0.0002 0.5203 -0.0246 0.6827 0.0113 0.0002 0.0004 0.0202 -0.0092 0.0065 ( 36.80%) 0.6066* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0001 -0.0100 -0.0207 15. (1.99082) BD ( 1) C 12 - H 15 ( 64.35%) 0.8022* C 12 s( 27.11%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 -0.5206 -0.0034 0.0003 0.6971 -0.0124 0.4917 0.0042 0.0101 -0.0205 -0.0170 -0.0031 -0.0024 -0.0082 0.0109 ( 35.65%) 0.5971* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0187 -0.0135 0.0024 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 0.0184 -0.0008 -0.5147 -0.0206 0.7272 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 -0.0156 -0.0013 0.4964 0.0005 -0.7077 0.0006 0.0004 -0.0004 0.0140 0.0043 -0.0091 17. (1.98020) 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 -0.4074 0.0148 -0.0012 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. (1.99946) CR ( 1) C 1 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 19. (1.99938) CR ( 1) C 5 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 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( 51.61%)d 0.00( 0.07%) 0.0001 0.6950 0.0124 0.0006 0.0356 -0.0101 -0.7173 0.0059 -0.0095 0.0001 0.0028 0.0000 -0.0003 0.0251 0.0063 25. (1.95483) LP ( 2) O 17 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0065 0.0001 0.0000 0.0017 -0.0001 -0.0069 0.0001 0.9994 -0.0134 0.0001 0.0012 0.0300 0.0002 0.0001 26. (0.00354) RY*( 1) C 1 s( 1.58%)p58.31( 92.38%)d 3.81( 6.03%) 0.0000 -0.0026 0.1256 -0.0073 0.0156 0.8107 -0.0028 -0.4897 0.0141 0.1624 0.1620 0.1236 -0.0507 0.0351 0.1226 27. (0.00306) RY*( 2) C 1 s( 0.01%)p99.99( 90.98%)d99.99( 9.00%) 0.0000 0.0001 0.0122 -0.0015 -0.0125 -0.5020 -0.0144 -0.6742 0.0106 0.4504 -0.1251 -0.0998 -0.1131 0.0630 0.2183 28. (0.00166) RY*( 3) C 1 s( 51.67%)p 0.89( 45.80%)d 0.05( 2.53%) 0.0000 -0.0070 0.7188 0.0009 -0.0060 -0.1316 0.0278 -0.2893 0.0361 -0.5957 -0.0812 -0.0596 0.1206 -0.0222 -0.0120 29. (0.00030) RY*( 4) C 1 s( 42.77%)p 1.17( 50.12%)d 0.17( 7.11%) 0.0000 0.0150 0.6293 0.1774 0.0046 -0.0103 -0.0180 0.3877 -0.0262 0.5914 0.0889 0.0635 0.1878 -0.0924 0.1240 30. (0.00005) RY*( 5) C 1 s( 1.16%)p 6.52( 7.58%)d78.49( 91.26%) 31. (0.00002) RY*( 6) C 1 s( 14.07%)p 0.13( 1.87%)d 5.97( 84.05%) 32. (0.00001) RY*( 7) C 1 s( 0.09%)p15.59( 1.36%)d99.99( 98.55%) 33. (0.00001) RY*( 8) C 1 s( 2.52%)p 0.75( 1.90%)d37.99( 95.59%) 34. (0.00001) RY*( 9) C 1 s( 1.60%)p 3.73( 5.98%)d57.62( 92.41%) 35. (0.00000) RY*(10) C 1 s( 84.49%)p 0.03( 2.37%)d 0.16( 13.14%) 36. (0.00050) RY*( 1) H 2 s( 99.84%)p 0.00( 0.16%) 0.0003 0.9992 -0.0019 0.0105 -0.0379 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. (0.00000) RY*( 4) H 2 s( 0.21%)p99.99( 99.79%) 40. (0.00050) RY*( 1) H 3 s( 99.84%)p 0.00( 0.16%) 0.0003 0.9992 0.0244 -0.0274 -0.0153 41. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 3 s( 0.01%)p 1.00( 99.99%) 43. (0.00000) RY*( 4) H 3 s( 0.20%)p99.99( 99.80%) 44. (0.00091) RY*( 1) H 4 s( 98.68%)p 0.01( 1.32%) -0.0018 0.9934 0.0722 -0.0664 -0.0601 45. (0.00007) RY*( 2) H 4 s( 1.25%)p78.96( 98.75%) 46. (0.00005) RY*( 3) H 4 s( 0.02%)p99.99( 99.98%) 47. (0.00001) RY*( 4) H 4 s( 0.11%)p99.99( 99.89%) 48. (0.00465) RY*( 1) C 5 s( 37.65%)p 1.35( 50.71%)d 0.31( 11.63%) 0.0000 0.0167 0.6113 -0.0509 -0.0087 -0.0682 -0.0513 0.7069 0.0001 -0.0004 0.1859 -0.0006 -0.0011 -0.2857 0.0120 49. (0.00339) RY*( 2) C 5 s( 0.00%)p 1.00( 88.59%)d 0.13( 11.41%) 0.0000 -0.0001 0.0013 0.0003 0.0002 -0.0028 -0.0001 -0.0030 -0.0309 -0.9407 -0.0001 -0.3114 0.1311 -0.0025 -0.0001 50. (0.00288) RY*( 3) C 5 s( 8.38%)p 8.16( 68.36%)d 2.78( 23.26%) 0.0000 -0.0206 0.2842 0.0511 0.0255 -0.6584 -0.0171 -0.4991 0.0003 0.0048 -0.0035 -0.0002 -0.0031 -0.4769 0.0720 51. (0.00201) RY*( 4) C 5 s( 0.00%)p 1.00( 1.47%)d66.90( 98.53%) 0.0000 0.0000 0.0022 0.0000 0.0000 -0.0008 -0.0001 -0.0016 -0.0280 -0.1181 0.0009 0.6684 0.7338 -0.0025 -0.0019 52. (0.00090) RY*( 5) C 5 s( 32.60%)p 0.06( 1.85%)d 2.01( 65.55%) 0.0000 0.0073 0.5647 0.0841 -0.0437 -0.0587 -0.0172 -0.1135 0.0000 0.0001 -0.6019 -0.0001 0.0004 0.5366 -0.0731 53. (0.00044) RY*( 6) C 5 s( 8.54%)p 7.50( 64.04%)d 3.21( 27.43%) 0.0000 0.0247 0.2908 -0.0137 -0.0382 0.7278 -0.0181 -0.3300 0.0000 0.0007 -0.1676 -0.0008 -0.0008 -0.4612 0.1828 54. (0.00017) RY*( 7) C 5 s( 30.91%)p 0.32( 9.95%)d 1.91( 59.13%) 0.0000 0.0002 0.2987 0.4690 0.0252 0.1561 0.0099 -0.2728 0.0000 0.0002 0.6375 -0.0003 -0.0018 0.2406 -0.3563 55. (0.00002) RY*( 8) C 5 s( 1.60%)p 0.30( 0.47%)d61.15( 97.93%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 10.02%)d 8.98( 89.98%) 57. (0.00000) RY*(10) C 5 s( 80.12%)p 0.07( 5.28%)d 0.18( 14.60%) 58. (0.00149) RY*( 1) H 6 s( 97.98%)p 0.02( 2.02%) -0.0031 0.9899 -0.0844 0.0124 0.1135 59. (0.00007) RY*( 2) H 6 s( 0.01%)p 1.00( 99.99%) 60. (0.00004) RY*( 3) H 6 s( 1.50%)p65.58( 98.50%) 61. (0.00001) RY*( 4) H 6 s( 0.56%)p99.99( 99.44%) 62. (0.00149) RY*( 1) H 7 s( 97.98%)p 0.02( 2.02%) -0.0031 0.9899 -0.0842 0.0118 -0.1138 63. (0.00007) RY*( 2) H 7 s( 0.01%)p 1.00( 99.99%) 64. (0.00004) RY*( 3) H 7 s( 1.50%)p65.56( 98.50%) 65. (0.00001) RY*( 4) H 7 s( 0.56%)p99.99( 99.44%) 66. (0.00302) RY*( 1) C 8 s( 0.46%)p99.99( 90.11%)d20.73( 9.44%) 0.0000 0.0011 0.0675 0.0012 -0.0188 -0.5402 0.0143 0.7801 0.0000 -0.0012 -0.1087 0.0002 0.0002 0.2772 -0.0757 67. (0.00298) RY*( 2) C 8 s( 0.00%)p 1.00( 89.66%)d 0.12( 10.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0014 0.0210 0.9467 -0.0003 -0.1892 -0.2600 0.0004 0.0007 68. (0.00110) RY*( 3) C 8 s( 63.08%)p 0.55( 34.75%)d 0.03( 2.17%) 0.0000 -0.0062 0.7942 0.0113 -0.0308 0.5106 -0.0275 0.2917 0.0000 -0.0004 0.1246 -0.0002 -0.0002 0.0077 -0.0781 69. (0.00027) RY*( 4) C 8 s( 34.02%)p 1.85( 63.10%)d 0.08( 2.88%) 0.0000 0.0159 0.5508 0.1912 0.0273 -0.6208 0.0224 -0.4943 0.0000 0.0007 0.1249 -0.0002 -0.0001 0.0713 -0.0901 70. (0.00003) RY*( 5) C 8 s( 0.92%)p 9.59( 8.84%)d97.90( 90.24%) 71. (0.00001) RY*( 6) C 8 s( 0.00%)p 1.00( 3.84%)d25.01( 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( 3.62%)p 0.23( 0.82%)d26.37( 95.55%) 74. (0.00001) RY*( 9) C 8 s( 2.78%)p 0.07( 0.18%)d34.95( 97.04%) 75. (0.00000) RY*(10) C 8 s( 95.10%)p 0.03( 2.48%)d 0.03( 2.42%) 76. (0.00061) RY*( 1) H 9 s( 99.72%)p 0.00( 0.28%) 0.0001 0.9986 0.0391 0.0137 0.0323 77. (0.00005) RY*( 2) H 9 s( 0.09%)p99.99( 99.91%) 78. (0.00005) RY*( 3) H 9 s( 0.02%)p99.99( 99.98%) 79. (0.00000) RY*( 4) H 9 s( 0.22%)p99.99( 99.78%) 80. (0.00050) RY*( 1) H 10 s( 99.80%)p 0.00( 0.20%) 0.0004 0.9990 0.0377 -0.0245 0.0001 81. (0.00005) RY*( 2) H 10 s( 0.02%)p99.99( 99.98%) 82. (0.00006) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.24%)p99.99( 99.76%) 84. (0.00061) RY*( 1) H 11 s( 99.72%)p 0.00( 0.28%) 0.0001 0.9986 0.0392 0.0136 -0.0323 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( 1.58%)p58.33( 92.39%)d 3.81( 6.03%) 0.0000 -0.0026 0.1256 -0.0073 0.0156 0.8105 -0.0029 -0.4905 -0.0141 -0.1607 0.1615 -0.1240 0.0516 0.0351 0.1222 89. (0.00306) RY*( 2) C 12 s( 0.01%)p99.99( 90.98%)d99.99( 9.00%) 0.0000 0.0001 0.0122 -0.0015 -0.0125 -0.5022 -0.0144 -0.6754 -0.0106 -0.4484 -0.1249 0.1001 0.1144 0.0626 0.2177 90. (0.00166) RY*( 3) C 12 s( 51.66%)p 0.89( 45.81%)d 0.05( 2.53%) 0.0000 -0.0070 0.7187 0.0009 -0.0060 -0.1318 0.0277 -0.2874 -0.0362 0.5967 -0.0810 0.0599 -0.1207 -0.0218 -0.0115 91. (0.00030) RY*( 4) C 12 s( 42.77%)p 1.17( 50.10%)d 0.17( 7.13%) 0.0000 0.0150 0.6293 0.1774 0.0046 -0.0101 -0.0179 0.3858 0.0263 -0.5925 0.0890 -0.0641 -0.1874 -0.0920 0.1253 92. (0.00005) RY*( 5) C 12 s( 1.17%)p 6.48( 7.59%)d77.96( 91.24%) 93. (0.00002) RY*( 6) C 12 s( 14.06%)p 0.14( 1.91%)d 5.98( 84.03%) 94. (0.00001) RY*( 7) C 12 s( 0.09%)p15.18( 1.37%)d99.99( 98.54%) 95. (0.00001) RY*( 8) C 12 s( 2.54%)p 0.74( 1.89%)d37.59( 95.57%) 96. (0.00001) RY*( 9) C 12 s( 1.58%)p 3.78( 5.95%)d58.69( 92.47%) 97. (0.00000) RY*(10) C 12 s( 84.50%)p 0.03( 2.37%)d 0.16( 13.13%) 98. (0.00050) RY*( 1) H 13 s( 99.84%)p 0.00( 0.16%) 0.0003 0.9992 0.0244 -0.0274 0.0154 99. (0.00005) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 13 s( 0.01%)p 1.00( 99.99%) 101. (0.00000) RY*( 4) H 13 s( 0.20%)p99.99( 99.80%) 102. (0.00050) RY*( 1) H 14 s( 99.84%)p 0.00( 0.16%) 0.0003 0.9992 -0.0019 0.0106 0.0379 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. (0.00091) RY*( 1) H 15 s( 98.67%)p 0.01( 1.33%) -0.0018 0.9933 0.0724 -0.0663 0.0605 107. (0.00007) RY*( 2) H 15 s( 1.26%)p78.56( 98.74%) 108. (0.00005) RY*( 3) H 15 s( 0.02%)p99.99( 99.98%) 109. (0.00001) RY*( 4) H 15 s( 0.11%)p99.99( 99.89%) 110. (0.00123) RY*( 1) N 16 s( 0.27%)p99.99( 88.82%)d39.89( 10.91%) 0.0000 -0.0006 -0.0133 0.0506 0.0033 0.6211 0.0046 0.7088 0.0000 -0.0016 -0.1770 0.0003 -0.0003 -0.2594 0.1023 111. (0.00091) RY*( 2) N 16 s( 89.74%)p 0.09( 7.68%)d 0.03( 2.57%) 0.0000 0.0013 0.9473 -0.0082 0.0028 0.2222 -0.0036 -0.1655 0.0000 -0.0010 -0.0827 -0.0007 0.0000 0.0335 -0.1334 112. (0.00073) RY*( 3) N 16 s( 0.00%)p 1.00( 6.32%)d14.83( 93.68%) 0.0000 0.0000 0.0011 0.0000 0.0000 0.0003 0.0000 0.0004 0.0012 0.2513 0.0013 0.9645 0.0810 0.0004 0.0002 113. (0.00067) RY*( 4) N 16 s( 0.58%)p 0.45( 0.26%)d99.99( 99.15%) 0.0000 0.0002 0.0739 0.0196 0.0040 0.0494 0.0104 0.0070 0.0000 -0.0001 -0.1334 -0.0005 0.0028 0.5514 0.8183 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 -0.0870 -0.0001 0.1058 -0.9904 0.0020 0.0021 115. (0.00058) RY*( 6) N 16 s( 3.04%)p 0.91( 2.78%)d30.94( 94.18%) 0.0000 0.0012 0.1741 0.0106 -0.0192 -0.0778 0.0070 0.1459 0.0000 -0.0001 0.8780 -0.0014 -0.0001 -0.2703 0.3127 116. (0.00035) RY*( 7) N 16 s( 0.22%)p76.75( 16.86%)d99.99( 82.92%) 0.0000 0.0004 0.0117 0.0454 -0.0039 -0.0042 -0.0150 0.4103 0.0000 -0.0002 0.3122 -0.0008 0.0003 0.7299 -0.4461 117. (0.00034) RY*( 8) N 16 s( 0.00%)p 1.00( 92.93%)d 0.08( 7.07%) 0.0000 0.0000 0.0013 0.0001 0.0000 -0.0003 0.0000 0.0021 -0.0012 0.9640 -0.0012 -0.2419 -0.1105 -0.0005 0.0004 118. (0.00027) RY*( 9) N 16 s( 7.11%)p11.64( 82.76%)d 1.42( 10.13%) 0.0000 0.0033 0.2576 0.0690 0.0076 -0.7456 0.0030 0.5212 0.0000 -0.0020 -0.2741 0.0007 0.0001 -0.1461 0.0693 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 -0.0001 -0.0001 0.0000 0.0009 0.0000 0.0009 0.0094 0.9858 0.0001 0.1119 0.1249 -0.0002 -0.0004 121. (0.00117) RY*( 2) O 17 s( 21.18%)p 3.37( 71.36%)d 0.35( 7.46%) 0.0000 -0.0064 0.4601 -0.0082 -0.0009 -0.5774 0.0079 0.6166 0.0000 -0.0001 0.1557 0.0001 -0.0001 -0.2233 0.0232 122. (0.00014) RY*( 3) O 17 s( 24.40%)p 2.89( 70.50%)d 0.21( 5.10%) 0.0000 -0.0096 0.4881 0.0753 0.0221 -0.4574 0.0040 -0.7037 0.0000 0.0011 -0.1389 0.0001 -0.0001 0.1338 -0.1174 123. (0.00005) RY*( 4) O 17 s( 52.66%)p 0.84( 44.31%)d 0.06( 3.03%) 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( 1.33%)p 5.12( 6.81%)d69.14( 91.86%) 126. (0.00000) RY*( 7) O 17 s( 0.00%)p 1.00( 2.59%)d37.65( 97.41%) 127. (0.00000) RY*( 8) O 17 s( 98.21%)p 0.00( 0.22%)d 0.02( 1.57%) 128. (0.00000) RY*( 9) O 17 s( 0.82%)p 7.36( 6.00%)d99.99( 93.18%) 129. (0.00001) RY*(10) O 17 s( 1.41%)p 0.71( 1.00%)d69.04( 97.58%) 130. (0.00095) RY*( 1) H 18 s( 0.00%)p 1.00(100.00%) 0.0000 0.0014 0.0013 -0.0004 1.0000 131. (0.00071) RY*( 2) H 18 s( 4.72%)p20.18( 95.28%) 0.0076 0.2171 0.2389 0.9464 -0.0003 132. (0.00050) RY*( 3) H 18 s( 89.67%)p 0.12( 10.33%) 0.0111 0.9469 -0.2870 -0.1449 -0.0010 133. (0.00001) RY*( 4) H 18 s( 5.84%)p16.13( 94.16%) 134. (0.00472) BD*( 1) C 1 - H 2 ( 36.80%) 0.6066* C 1 s( 26.20%)p 2.81( 73.75%)d 0.00( 0.05%) 0.0000 -0.5118 -0.0034 0.0004 -0.0059 -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 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0001 0.0099 -0.0207 135. (0.00451) BD*( 1) C 1 - H 3 ( 36.70%) 0.6058* C 1 s( 26.44%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 -0.5142 -0.0027 0.0004 -0.7161 0.0117 0.4693 0.0083 -0.0359 0.0220 0.0168 -0.0043 0.0029 -0.0100 0.0110 ( 63.30%) -0.7956* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0177 -0.0143 -0.0028 136. (0.00592) BD*( 1) C 1 - H 4 ( 35.65%) 0.5971* C 1 s( 27.11%)p 2.69( 72.84%)d 0.00( 0.05%) 0.0000 0.5206 0.0034 -0.0003 -0.6970 0.0124 -0.4918 -0.0043 0.0114 -0.0205 0.0169 -0.0031 -0.0025 0.0082 -0.0109 ( 64.35%) -0.8022* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0187 0.0135 0.0023 137. (0.01958) BD*( 1) C 1 - N 16 ( 66.64%) 0.8163* C 1 s( 20.28%)p 3.92( 79.56%)d 0.01( 0.17%) -0.0003 -0.4497 0.0237 -0.0023 0.0187 -0.0008 -0.5169 -0.0206 -0.7257 -0.0312 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 -0.5022 0.0016 0.0000 -0.0158 -0.0013 0.4986 0.0005 0.7062 -0.0006 0.0004 0.0004 -0.0140 0.0044 -0.0091 138. (0.02673) BD*( 1) C 5 - H 6 ( 37.59%) 0.6131* C 5 s( 28.05%)p 2.56( 71.89%)d 0.00( 0.06%) 0.0001 -0.5294 -0.0156 -0.0001 -0.0040 0.0182 -0.4690 -0.0031 -0.7057 0.0220 -0.0013 -0.0046 -0.0193 0.0061 -0.0146 ( 62.41%) -0.7900* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0055 -0.0014 0.0143 0.0185 139. (0.02677) BD*( 1) C 5 - H 7 ( 37.59%) 0.6131* C 5 s( 28.05%)p 2.56( 71.89%)d 0.00( 0.06%) 0.0001 -0.5294 -0.0156 -0.0001 -0.0042 0.0182 -0.4668 -0.0032 0.7072 -0.0220 -0.0013 0.0046 0.0192 0.0061 -0.0147 ( 62.41%) -0.7900* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0055 -0.0014 0.0142 -0.0185 140. (0.05299) BD*( 1) C 5 - N 16 ( 66.38%) 0.8148* C 5 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 0.0088 -0.0009 0.0000 0.0357 -0.0001 0.0000 -0.0112 0.0201 ( 33.62%) -0.5798* N 16 s( 24.36%)p 3.10( 75.61%)d 0.00( 0.04%) 0.0000 -0.4935 -0.0003 -0.0003 0.7283 -0.0004 -0.4751 -0.0002 0.0008 0.0000 0.0152 0.0000 0.0000 -0.0063 0.0094 141. (0.00770) BD*( 1) C 5 - O 17 ( 65.83%) 0.8114* C 5 s( 23.26%)p 3.29( 76.50%)d 0.01( 0.23%) 0.0000 0.4797 -0.0504 -0.0008 -0.6900 -0.0375 -0.5356 -0.0264 0.0008 0.0000 0.0416 -0.0001 0.0000 0.0070 -0.0239 ( 34.17%) -0.5846* O 17 s( 30.36%)p 2.29( 69.56%)d 0.00( 0.08%) 0.0000 0.5510 -0.0076 -0.0028 0.6146 0.0059 0.5637 0.0030 -0.0008 0.0000 0.0198 0.0000 0.0000 -0.0086 -0.0180 142. (0.00510) BD*( 1) C 8 - H 9 ( 36.57%) 0.6047* C 8 s( 26.37%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 -0.5135 -0.0036 0.0004 0.0409 -0.0228 -0.4847 -0.0075 -0.7060 0.0118 0.0032 0.0041 -0.0174 0.0051 -0.0131 ( 63.43%) -0.7965* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 0.0029 0.0145 0.0176 143. (0.00436) BD*( 1) C 8 - H 10 ( 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 -0.7056 -0.0071 0.4866 -0.0249 -0.0009 0.0000 0.0195 0.0000 0.0000 -0.0033 0.0109 ( 63.69%) -0.7981* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0209 -0.0095 0.0000 144. (0.00510) BD*( 1) C 8 - H 11 ( 36.56%) 0.6047* C 8 s( 26.37%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 -0.5135 -0.0036 0.0004 0.0407 -0.0228 -0.4825 -0.0075 0.7076 -0.0117 0.0031 -0.0041 0.0173 0.0050 -0.0132 ( 63.44%) -0.7965* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 0.0029 0.0145 -0.0177 145. (0.01576) 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 -0.7038 -0.0275 -0.5412 -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 0.6846 0.0023 0.5282 -0.0019 -0.0007 0.0000 0.0153 0.0000 0.0000 0.0030 -0.0096 146. (0.00451) BD*( 1) C 12 - H 13 ( 36.70%) 0.6058* C 12 s( 26.44%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 -0.5142 -0.0027 0.0004 -0.7161 0.0117 0.4695 0.0082 0.0343 -0.0220 0.0168 0.0042 -0.0028 -0.0100 0.0110 ( 63.30%) -0.7956* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0177 -0.0143 0.0029 147. (0.00472) BD*( 1) C 12 - H 14 ( 36.80%) 0.6066* C 12 s( 26.20%)p 2.81( 73.75%)d 0.00( 0.05%) 0.0000 -0.5118 -0.0034 0.0004 -0.0058 -0.0002 -0.5203 0.0246 -0.6827 -0.0113 -0.0002 -0.0004 -0.0202 0.0092 -0.0065 ( 63.20%) -0.7950* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0001 0.0100 0.0207 148. (0.00593) BD*( 1) C 12 - H 15 ( 35.65%) 0.5971* C 12 s( 27.11%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 0.5206 0.0034 -0.0003 -0.6971 0.0124 -0.4917 -0.0042 -0.0101 0.0205 0.0170 0.0031 0.0024 0.0082 -0.0109 ( 64.35%) -0.8022* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0187 0.0135 -0.0024 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 0.0184 -0.0008 -0.5147 -0.0206 0.7272 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 -0.0156 -0.0013 0.4964 0.0005 -0.7077 0.0006 0.0004 -0.0004 0.0140 0.0043 -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 0.4074 -0.0148 0.0012 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 ======================================================================================== 5. BD ( 1) C 5 - H 6 35.2 85.7 34.6 91.7 3.5 -- -- -- 6. BD ( 1) C 5 - H 7 145.0 85.7 145.5 91.7 3.5 -- -- -- 7. BD ( 1) C 5 - N 16 89.9 326.3 89.9 324.3 2.0 -- -- -- 8. BD ( 1) C 5 - O 17 89.9 220.2 90.0 217.7 2.5 90.1 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 -- -- 90.8 272.1 -- -- -- -- 25. LP ( 2) O 17 -- -- 0.4 283.5 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /149. BD*( 1) C 12 - N 16 2.60 0.77 0.040 2. BD ( 1) C 1 - H 3 /140. BD*( 1) C 5 - N 16 2.76 0.75 0.041 3. BD ( 1) C 1 - H 4 /145. BD*( 1) C 8 - N 16 2.67 0.77 0.040 4. BD ( 1) C 1 - N 16 / 49. RY*( 2) C 5 1.05 1.68 0.038 4. BD ( 1) C 1 - N 16 / 67. RY*( 2) C 8 0.95 1.60 0.035 4. BD ( 1) C 1 - N 16 / 89. RY*( 2) C 12 0.86 1.58 0.033 4. BD ( 1) C 1 - N 16 /138. BD*( 1) C 5 - H 6 0.91 1.16 0.029 4. BD ( 1) C 1 - N 16 /140. BD*( 1) C 5 - N 16 0.55 0.95 0.021 4. BD ( 1) C 1 - N 16 /142. BD*( 1) C 8 - H 9 1.13 1.18 0.033 4. BD ( 1) C 1 - N 16 /145. BD*( 1) C 8 - N 16 0.68 0.97 0.023 4. BD ( 1) C 1 - N 16 /147. BD*( 1) C 12 - H 14 1.05 1.18 0.032 4. BD ( 1) C 1 - N 16 /149. BD*( 1) C 12 - N 16 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /120. RY*( 1) O 17 0.94 1.58 0.034 5. BD ( 1) C 5 - H 6 /137. BD*( 1) C 1 - N 16 2.78 0.79 0.042 6. BD ( 1) C 5 - H 7 /120. RY*( 1) O 17 0.94 1.58 0.035 6. BD ( 1) C 5 - H 7 /149. BD*( 1) C 12 - N 16 2.78 0.79 0.042 7. BD ( 1) C 5 - N 16 / 26. RY*( 1) C 1 1.23 1.55 0.039 7. BD ( 1) C 5 - N 16 / 66. RY*( 1) C 8 1.34 1.59 0.041 7. BD ( 1) C 5 - N 16 / 88. RY*( 1) C 12 1.23 1.55 0.039 7. BD ( 1) C 5 - N 16 /121. RY*( 2) O 17 0.51 2.03 0.029 7. BD ( 1) C 5 - N 16 /135. BD*( 1) C 1 - H 3 1.01 1.19 0.031 7. BD ( 1) C 5 - N 16 /137. BD*( 1) C 1 - N 16 0.62 0.97 0.022 7. BD ( 1) C 5 - N 16 /143. BD*( 1) C 8 - H 10 1.08 1.18 0.032 7. BD ( 1) C 5 - N 16 /145. BD*( 1) C 8 - N 16 0.57 0.97 0.021 7. BD ( 1) C 5 - N 16 /146. BD*( 1) C 12 - H 13 1.01 1.19 0.031 7. BD ( 1) C 5 - N 16 /149. BD*( 1) C 12 - N 16 0.62 0.97 0.022 7. BD ( 1) C 5 - N 16 /150. BD*( 1) O 17 - H 18 1.66 1.20 0.040 8. BD ( 1) C 5 - O 17 /145. BD*( 1) C 8 - N 16 1.34 1.11 0.035 9. BD ( 1) C 8 - H 9 /137. BD*( 1) C 1 - N 16 2.62 0.78 0.040 10. BD ( 1) C 8 - H 10 /140. BD*( 1) C 5 - N 16 2.56 0.76 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 / 27. RY*( 2) C 1 1.03 1.59 0.036 12. BD ( 1) C 8 - N 16 / 50. RY*( 3) C 5 0.95 1.81 0.037 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 - H 4 1.01 1.21 0.031 12. BD ( 1) C 8 - N 16 /137. BD*( 1) C 1 - N 16 0.69 0.97 0.023 12. BD ( 1) C 8 - N 16 /140. BD*( 1) C 5 - N 16 0.53 0.95 0.020 12. BD ( 1) C 8 - N 16 /141. BD*( 1) C 5 - O 17 1.65 1.04 0.037 12. BD ( 1) C 8 - N 16 /148. BD*( 1) C 12 - H 15 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 /140. BD*( 1) C 5 - N 16 2.76 0.75 0.041 14. BD ( 1) C 12 - H 14 /137. BD*( 1) C 1 - N 16 2.60 0.77 0.040 15. BD ( 1) C 12 - H 15 /145. BD*( 1) C 8 - N 16 2.67 0.77 0.040 16. BD ( 1) C 12 - N 16 / 27. RY*( 2) C 1 0.86 1.58 0.033 16. BD ( 1) C 12 - N 16 / 49. RY*( 2) C 5 1.04 1.68 0.037 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 1.05 1.18 0.032 16. BD ( 1) C 12 - N 16 /137. BD*( 1) C 1 - N 16 0.66 0.97 0.023 16. BD ( 1) C 12 - N 16 /139. BD*( 1) C 5 - H 7 0.91 1.16 0.029 16. BD ( 1) C 12 - N 16 /140. BD*( 1) C 5 - N 16 0.55 0.95 0.021 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 / 50. RY*( 3) C 5 0.96 1.79 0.037 17. BD ( 1) O 17 - H 18 /140. BD*( 1) C 5 - N 16 4.26 0.94 0.057 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 0.52 10.76 0.067 18. CR ( 1) C 1 / 44. RY*( 1) H 4 0.63 10.81 0.073 18. CR ( 1) C 1 /117. RY*( 8) N 16 0.53 11.12 0.069 19. CR ( 1) C 5 /118. RY*( 9) N 16 0.62 11.31 0.075 19. CR ( 1) C 5 /141. BD*( 1) C 5 - O 17 0.59 10.49 0.070 20. CR ( 1) C 8 / 76. RY*( 1) H 9 0.53 10.77 0.068 20. CR ( 1) C 8 / 80. RY*( 1) H 10 0.54 10.76 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 0.52 10.76 0.067 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 0.63 10.81 0.073 21. CR ( 1) C 12 /117. RY*( 8) N 16 0.53 11.12 0.069 22. CR ( 1) N 16 / 28. RY*( 3) C 1 0.81 15.34 0.100 22. CR ( 1) N 16 / 48. RY*( 1) C 5 0.59 15.36 0.085 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 / 48. RY*( 1) C 5 0.99 20.04 0.126 23. CR ( 1) O 17 / 50. RY*( 3) C 5 0.90 20.05 0.120 23. CR ( 1) O 17 / 53. RY*( 6) C 5 0.59 20.03 0.097 24. LP ( 1) O 17 / 48. RY*( 1) C 5 2.14 1.66 0.054 24. LP ( 1) O 17 / 53. RY*( 6) C 5 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 /138. BD*( 1) C 5 - H 6 1.27 1.04 0.033 24. LP ( 1) O 17 /139. BD*( 1) C 5 - H 7 1.16 1.04 0.031 24. LP ( 1) O 17 /140. BD*( 1) C 5 - N 16 3.72 0.82 0.050 25. LP ( 2) O 17 / 51. RY*( 4) C 5 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 /138. BD*( 1) C 5 - H 6 7.11 0.75 0.065 25. LP ( 2) O 17 /139. BD*( 1) C 5 - H 7 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 1.99104 -0.70263 149(v) 2. BD ( 1) C 1 - H 3 1.99029 -0.70299 140(v) 3. BD ( 1) C 1 - H 4 1.99082 -0.69885 145(v) 4. BD ( 1) C 1 - N 16 1.98417 -0.89831 142(v),147(v),49(v),67(v) 138(v),89(v),145(g),149(g) 140(g) 5. BD ( 1) C 5 - H 6 1.98966 -0.72297 137(v),120(v) 6. BD ( 1) C 5 - H 7 1.98965 -0.72292 149(v),120(v) 7. BD ( 1) C 5 - N 16 1.98120 -0.90117 150(v),66(v),26(v),88(v) 143(v),135(v),146(v),137(g) 149(g),145(g),121(v) 8. BD ( 1) C 5 - O 17 1.99652 -1.04280 145(v) 9. BD ( 1) C 8 - H 9 1.99101 -0.71053 137(v) 10. BD ( 1) C 8 - H 10 1.99041 -0.70905 140(v) 11. BD ( 1) C 8 - H 11 1.99101 -0.71053 149(v) 12. BD ( 1) C 8 - N 16 1.98422 -0.90677 141(v),89(v),27(v),136(v) 148(v),50(v),137(g),149(g) 140(g) 13. BD ( 1) C 12 - H 13 1.99029 -0.70299 140(v) 14. BD ( 1) C 12 - H 14 1.99104 -0.70264 137(v) 15. BD ( 1) C 12 - H 15 1.99082 -0.69885 145(v) 16. BD ( 1) C 12 - N 16 1.98417 -0.89832 144(v),134(v),49(v),67(v) 139(v),27(v),145(g),137(g) 140(g) 17. BD ( 1) O 17 - H 18 1.98020 -0.89217 140(v),50(v) 18. CR ( 1) C 1 1.99946 -10.28081 44(v),117(v),40(v),36(v) 19. CR ( 1) C 5 1.99938 -10.35788 118(v),141(g) 20. CR ( 1) C 8 1.99946 -10.28964 110(v),80(v),76(v),84(v) 21. CR ( 1) C 12 1.99946 -10.28081 106(v),117(v),98(v),102(v) 22. CR ( 1) N 16 1.99949 -14.47249 90(v),28(v),68(v),48(v) 23. CR ( 1) O 17 1.99980 -19.15541 48(v),50(v),53(v) 24. LP ( 1) O 17 1.96290 -0.77619 140(v),48(v),138(v),139(v) 131(v),53(v) 25. LP ( 2) O 17 1.95483 -0.48244 139(v),138(v),130(v),51(v) 26. RY*( 1) C 1 0.00354 0.64785 27. RY*( 2) C 1 0.00306 0.68402 28. RY*( 3) C 1 0.00166 0.87078 29. RY*( 4) C 1 0.00030 0.94607 30. RY*( 5) C 1 0.00005 2.02574 31. RY*( 6) C 1 0.00002 2.35029 32. RY*( 7) C 1 0.00001 1.98465 33. RY*( 8) C 1 0.00001 1.96056 34. RY*( 9) C 1 0.00001 2.15313 35. RY*( 10) C 1 0.00000 3.66831 36. RY*( 1) H 2 0.00050 0.48105 37. RY*( 2) H 2 0.00006 2.17946 38. RY*( 3) H 2 0.00005 2.16550 39. RY*( 4) H 2 0.00000 2.78200 40. RY*( 1) H 3 0.00050 0.47914 41. RY*( 2) H 3 0.00005 2.18104 42. RY*( 3) H 3 0.00005 2.16230 43. RY*( 4) H 3 0.00000 2.78449 44. RY*( 1) H 4 0.00091 0.52728 45. RY*( 2) H 4 0.00007 2.20947 46. RY*( 3) H 4 0.00005 2.18696 47. RY*( 4) H 4 0.00001 2.74655 48. RY*( 1) C 5 0.00465 0.88784 49. RY*( 2) C 5 0.00339 0.78120 50. RY*( 3) C 5 0.00288 0.89855 51. RY*( 4) C 5 0.00201 2.15939 52. RY*( 5) C 5 0.00090 1.76920 53. RY*( 6) C 5 0.00044 0.87901 54. RY*( 7) C 5 0.00017 2.30088 55. RY*( 8) C 5 0.00002 1.99066 56. RY*( 9) C 5 0.00001 1.85403 57. RY*( 10) C 5 0.00000 3.52947 58. RY*( 1) H 6 0.00149 0.48427 59. RY*( 2) H 6 0.00007 2.16113 60. RY*( 3) H 6 0.00004 2.21272 61. RY*( 4) H 6 0.00001 2.79644 62. RY*( 1) H 7 0.00149 0.48435 63. RY*( 2) H 7 0.00007 2.16119 64. RY*( 3) H 7 0.00004 2.21273 65. RY*( 4) H 7 0.00001 2.79648 66. RY*( 1) C 8 0.00302 0.68847 67. RY*( 2) C 8 0.00298 0.70368 68. RY*( 3) C 8 0.00110 0.94852 69. RY*( 4) C 8 0.00027 0.81951 70. RY*( 5) C 8 0.00003 1.91133 71. RY*( 6) C 8 0.00001 1.83387 72. RY*( 7) C 8 0.00001 2.18376 73. RY*( 8) C 8 0.00002 2.13161 74. RY*( 9) C 8 0.00001 2.13996 75. RY*( 10) C 8 0.00000 3.85980 76. RY*( 1) H 9 0.00061 0.47657 77. RY*( 2) H 9 0.00005 2.17078 78. RY*( 3) H 9 0.00005 2.16924 79. RY*( 4) H 9 0.00000 2.76631 80. RY*( 1) H 10 0.00050 0.47093 81. RY*( 2) H 10 0.00005 2.16947 82. RY*( 3) H 10 0.00006 2.17368 83. RY*( 4) H 10 0.00000 2.77665 84. RY*( 1) H 11 0.00061 0.47658 85. RY*( 2) H 11 0.00005 2.17079 86. RY*( 3) H 11 0.00005 2.16924 87. RY*( 4) H 11 0.00000 2.76631 88. RY*( 1) C 12 0.00354 0.64772 89. RY*( 2) C 12 0.00306 0.68402 90. RY*( 3) C 12 0.00166 0.87066 91. RY*( 4) C 12 0.00030 0.94647 92. RY*( 5) C 12 0.00005 2.02559 93. RY*( 6) C 12 0.00002 2.34986 94. RY*( 7) C 12 0.00001 1.98401 95. RY*( 8) C 12 0.00001 1.96159 96. RY*( 9) C 12 0.00001 2.15302 97. RY*( 10) C 12 0.00000 3.66840 98. RY*( 1) H 13 0.00050 0.47913 99. RY*( 2) H 13 0.00005 2.18106 100. RY*( 3) H 13 0.00005 2.16230 101. RY*( 4) H 13 0.00000 2.78447 102. RY*( 1) H 14 0.00050 0.48104 103. RY*( 2) H 14 0.00006 2.17945 104. RY*( 3) H 14 0.00005 2.16547 105. RY*( 4) H 14 0.00000 2.78200 106. RY*( 1) H 15 0.00091 0.52741 107. RY*( 2) H 15 0.00007 2.20944 108. RY*( 3) H 15 0.00005 2.18697 109. RY*( 4) H 15 0.00001 2.74642 110. RY*( 1) N 16 0.00123 1.05298 111. RY*( 2) N 16 0.00091 1.49939 112. RY*( 3) N 16 0.00073 1.67580 113. RY*( 4) N 16 0.00067 1.81656 114. RY*( 5) N 16 0.00058 2.15282 115. RY*( 6) N 16 0.00058 2.12321 116. RY*( 7) N 16 0.00035 1.74885 117. RY*( 8) N 16 0.00034 0.84222 118. RY*( 9) N 16 0.00027 0.95135 119. RY*( 10) N 16 0.00001 3.85686 120. RY*( 1) O 17 0.00235 0.86036 121. RY*( 2) O 17 0.00117 1.12477 122. RY*( 3) O 17 0.00014 1.25955 123. RY*( 4) O 17 0.00005 1.23583 124. RY*( 5) O 17 0.00003 1.77828 125. RY*( 6) O 17 0.00002 1.96438 126. RY*( 7) O 17 0.00000 1.88760 127. RY*( 8) O 17 0.00000 3.48086 128. RY*( 9) O 17 0.00000 2.53655 129. RY*( 10) O 17 0.00001 2.01963 130. RY*( 1) H 18 0.00095 2.12773 131. RY*( 2) H 18 0.00071 2.22316 132. RY*( 3) H 18 0.00050 0.68918 133. RY*( 4) H 18 0.00001 2.64996 134. BD*( 1) C 1 - H 2 0.00472 0.28279 135. BD*( 1) C 1 - H 3 0.00451 0.28535 136. BD*( 1) C 1 - H 4 0.00592 0.30200 137. BD*( 1) C 1 - N 16 0.01958 0.06688 138. BD*( 1) C 5 - H 6 0.02673 0.26516 139. BD*( 1) C 5 - H 7 0.02677 0.26518 140. BD*( 1) C 5 - N 16 0.05299 0.04672 141. BD*( 1) C 5 - O 17 0.00770 0.13404 142. BD*( 1) C 8 - H 9 0.00510 0.27757 143. BD*( 1) C 8 - H 10 0.00436 0.28115 144. BD*( 1) C 8 - H 11 0.00510 0.27758 145. BD*( 1) C 8 - N 16 0.01576 0.06826 146. BD*( 1) C 12 - H 13 0.00451 0.28535 147. BD*( 1) C 12 - H 14 0.00472 0.28278 148. BD*( 1) C 12 - H 15 0.00593 0.30199 149. BD*( 1) C 12 - N 16 0.01958 0.06689 150. BD*( 1) O 17 - H 18 0.00407 0.29642 ------------------------------- Total Lewis 49.72130 ( 99.4426%) Valence non-Lewis 0.21803 ( 0.4361%) Rydberg non-Lewis 0.06067 ( 0.1213%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-269|SP|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|YZ13 712|11-Feb-2015|0||# b3lyp/6-31g(d,p) pop=nbo geom=connectivity integr al=grid=ultrafine||Title Card Required||1,1|C,0,0.414905,-0.875757,-1. 234093|H,0,0.421269,-0.234021,-2.115779|H,0,1.320813,-1.48085,-1.20499 |H,0,-0.471821,-1.505679,-1.233927|C,0,-0.879697,0.84175,-0.001488|H,0 ,-0.832667,1.472326,0.895635|H,0,-0.832381,1.46944,-0.900629|C,0,1.575 085,0.921839,-0.001242|H,0,1.544715,1.546105,0.892361|H,0,2.482996,0.3 1899,-0.000144|H,0,1.545,1.543278,-0.896821|C,0,0.414554,-0.871933,1.2 36842|H,0,1.320369,-1.477259,1.209784|H,0,0.420866,-0.227482,2.116548| H,0,-0.472272,-1.501712,1.238435|N,0,0.385587,-0.002175,0.00003|O,0,-1 .939075,-0.053034,-0.000242|H,0,-2.782478,0.420961,0.00114||Version=EM 64W-G09RevD.01|State=1-A|HF=-289.3932191|RMSD=4.311e-009|Dipole=0.3211 607,0.5317179,0.0007063|Quadrupole=3.1927799,-1.2388084,-1.9539715,-2. 3838726,-0.0055552,0.0004269|PG=C01 [X(C4H12N1O1)]||@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 11 15:21:46 2015.