Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102674/Gau-24341.inp" -scrdir="/home/scan-user-1/run/102674/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24342. 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: ES64L-G09RevD.01 24-Apr-2013 20-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8311531.cx1b/rwf -------------------------------------------------------------------- # 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; ------------------------------ [N(CH3)3(CH2OH)]+ 6-31G Energy ------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.57088 -0.57085 -0.74187 H 1.53627 -1.65863 -0.67002 H 1.52186 -0.26266 -1.78708 H 2.49271 -0.20205 -0.29163 C 0.40113 1.50909 -0.11954 H 0.34554 1.78107 -1.17488 H -0.4565 1.90362 0.42333 H 1.32359 1.8976 0.31215 C -0.90505 -0.56652 -0.61063 H -0.829 -1.6479 -0.47216 H -0.87354 -0.3165 -1.67538 C 0.46519 -0.38004 1.45879 H 1.35257 0.07162 1.90241 H -0.43709 -0.02257 1.9522 H 0.5242 -1.46671 1.52928 N 0.40007 0.00966 0.00219 O -2.00465 -0.08673 0.0584 H -2.45682 0.59923 -0.45116 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.570877 -0.570853 -0.741874 2 1 0 1.536271 -1.658632 -0.670023 3 1 0 1.521857 -0.262661 -1.787080 4 1 0 2.492708 -0.202052 -0.291626 5 6 0 0.401133 1.509092 -0.119535 6 1 0 0.345537 1.781067 -1.174883 7 1 0 -0.456500 1.903615 0.423327 8 1 0 1.323586 1.897601 0.312154 9 6 0 -0.905050 -0.566523 -0.610634 10 1 0 -0.828997 -1.647901 -0.472160 11 1 0 -0.873539 -0.316496 -1.675378 12 6 0 0.465187 -0.380040 1.458785 13 1 0 1.352567 0.071615 1.902408 14 1 0 -0.437086 -0.022566 1.952196 15 1 0 0.524204 -1.466706 1.529283 16 7 0 0.400071 0.009662 0.002189 17 8 0 -2.004646 -0.086725 0.058395 18 1 0 -2.456823 0.599227 -0.451156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090699 0.000000 3 H 1.090798 1.787948 0.000000 4 H 1.090188 1.783138 1.783986 0.000000 5 C 2.466126 3.409699 2.678775 2.707825 0.000000 6 H 2.687096 3.674814 2.436255 3.053399 1.091247 7 H 3.404547 4.225654 3.673220 3.693619 1.088982 8 H 2.695439 3.695497 3.018746 2.477890 1.090052 9 C 2.479407 2.675122 2.714081 3.432108 2.501094 10 H 2.644272 2.373554 3.028930 3.627230 3.406489 11 H 2.628935 2.935856 2.398603 3.641358 2.716286 12 C 2.470194 2.704412 3.415548 2.684485 2.462522 13 H 2.729955 3.105624 3.708466 2.487690 2.657032 14 H 3.404489 3.666999 4.228154 3.694678 2.709365 15 H 2.656357 2.428593 3.666511 2.964805 3.404280 16 N 1.503800 2.127445 2.129330 2.123742 1.504363 17 O 3.695832 3.942027 3.984088 4.512428 2.892415 18 H 4.204280 4.592454 4.284558 5.016508 3.017572 6 7 8 9 10 6 H 0.000000 7 H 1.792361 0.000000 8 H 1.783659 1.783564 0.000000 9 C 2.719103 2.715116 3.448226 0.000000 10 H 3.692042 3.681564 4.221297 1.092857 0.000000 11 H 2.477178 3.083403 3.698630 1.094160 1.795092 12 C 3.408945 2.671472 2.690587 2.488940 2.647817 13 H 3.661428 2.969281 2.421564 3.437940 3.654385 14 H 3.693807 2.459266 3.078432 2.661386 2.944964 15 H 4.229949 3.680215 3.665921 2.726232 2.422758 16 N 2.127522 2.120879 2.124446 1.552702 2.117340 17 O 3.245456 2.547820 3.883178 1.373651 2.025070 18 H 3.126299 2.543116 4.069387 1.947410 2.774859 11 12 13 14 15 11 H 0.000000 12 C 3.408695 0.000000 13 H 4.231635 1.090063 0.000000 14 H 3.665539 1.088733 1.792821 0.000000 15 H 3.680560 1.090548 1.786572 1.785630 0.000000 16 N 2.131359 1.509231 2.126480 2.122357 2.127695 17 O 2.082827 2.854330 3.833580 2.459236 3.234647 18 H 2.200922 3.625601 4.508779 3.200323 4.132401 16 17 18 16 N 0.000000 17 O 2.407304 0.000000 18 H 2.952110 0.966766 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 1.570877 -0.570853 -0.741874 2 1 0 1.536271 -1.658632 -0.670023 3 1 0 1.521857 -0.262661 -1.787080 4 1 0 2.492708 -0.202052 -0.291626 5 6 0 0.401133 1.509092 -0.119535 6 1 0 0.345537 1.781067 -1.174883 7 1 0 -0.456500 1.903615 0.423327 8 1 0 1.323586 1.897601 0.312154 9 6 0 -0.905050 -0.566523 -0.610634 10 1 0 -0.828997 -1.647901 -0.472160 11 1 0 -0.873539 -0.316496 -1.675378 12 6 0 0.465187 -0.380040 1.458785 13 1 0 1.352567 0.071615 1.902408 14 1 0 -0.437086 -0.022566 1.952196 15 1 0 0.524204 -1.466706 1.529283 16 7 0 0.400071 0.009662 0.002189 17 8 0 -2.004646 -0.086725 0.058395 18 1 0 -2.456823 0.599227 -0.451156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528509 2.6803315 2.6737493 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 284.9058981112 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= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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) = -289.394707235 A.U. after 12 cycles NFock= 12 Conv=0.36D-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 -- -19.35128 -14.63753 -10.47073 -10.41273 -10.41094 Alpha occ. eigenvalues -- -10.40421 -1.24404 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63562 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52930 -0.48762 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06444 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01877 -0.01198 Alpha virt. eigenvalues -- 0.00023 0.00603 0.01064 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04670 0.07487 0.29049 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33229 0.37272 0.42199 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53799 0.54793 0.56262 0.58440 Alpha virt. eigenvalues -- 0.59620 0.62401 0.64450 0.66459 0.66780 Alpha virt. eigenvalues -- 0.68396 0.69452 0.70825 0.72209 0.73161 Alpha virt. eigenvalues -- 0.74012 0.74217 0.75661 0.77513 0.78094 Alpha virt. eigenvalues -- 0.83373 0.89920 0.99083 1.03815 1.06080 Alpha virt. eigenvalues -- 1.19253 1.26024 1.26827 1.27809 1.30640 Alpha virt. eigenvalues -- 1.31474 1.42939 1.43197 1.55185 1.60223 Alpha virt. eigenvalues -- 1.60800 1.62962 1.63727 1.64976 1.65622 Alpha virt. eigenvalues -- 1.68972 1.69918 1.72330 1.82401 1.82523 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86328 1.87874 1.89286 Alpha virt. eigenvalues -- 1.90824 1.91288 1.91720 1.93148 1.93501 Alpha virt. eigenvalues -- 2.05322 2.11109 2.11930 2.14374 2.20434 Alpha virt. eigenvalues -- 2.22420 2.23115 2.27104 2.39913 2.40657 Alpha virt. eigenvalues -- 2.41756 2.44844 2.45107 2.46127 2.47685 Alpha virt. eigenvalues -- 2.48938 2.50535 2.53002 2.63702 2.66906 Alpha virt. eigenvalues -- 2.68465 2.70200 2.73456 2.74438 2.74779 Alpha virt. eigenvalues -- 2.76837 2.81848 2.97621 3.03964 3.04952 Alpha virt. eigenvalues -- 3.06832 3.21017 3.22186 3.22352 3.23881 Alpha virt. eigenvalues -- 3.25584 3.28285 3.31122 3.33348 3.79755 Alpha virt. eigenvalues -- 3.98782 4.31199 4.33469 4.34013 4.34738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.920475 0.389733 0.389135 0.391295 -0.042115 -0.003162 2 H 0.389733 0.501417 -0.023640 -0.023139 0.004072 0.000004 3 H 0.389135 -0.023640 0.506252 -0.023206 -0.003092 0.003268 4 H 0.391295 -0.023139 -0.023206 0.496938 -0.003453 -0.000343 5 C -0.042115 0.004072 -0.003092 -0.003453 4.942814 0.387538 6 H -0.003162 0.000004 0.003268 -0.000343 0.387538 0.514763 7 H 0.004100 -0.000187 0.000036 -0.000054 0.386626 -0.023881 8 H -0.002643 0.000011 -0.000387 0.002948 0.392160 -0.023185 9 C -0.035592 -0.002558 -0.003344 0.002800 -0.033161 -0.002092 10 H -0.000502 0.004628 -0.000398 -0.000247 0.004593 -0.000034 11 H 0.000322 -0.000733 0.003942 -0.000068 -0.005391 0.003612 12 C -0.043570 -0.003422 0.003939 -0.002436 -0.046610 0.003936 13 H -0.003290 -0.000320 -0.000009 0.003097 -0.003243 0.000049 14 H 0.003707 0.000017 -0.000182 0.000007 -0.003004 0.000014 15 H -0.002716 0.003256 0.000042 -0.000519 0.003875 -0.000202 16 N 0.232370 -0.029919 -0.029722 -0.027543 0.225060 -0.030479 17 O 0.002112 0.000045 0.000026 -0.000081 -0.000094 -0.000481 18 H -0.000083 0.000004 -0.000013 0.000003 0.001970 -0.000044 7 8 9 10 11 12 1 C 0.004100 -0.002643 -0.035592 -0.000502 0.000322 -0.043570 2 H -0.000187 0.000011 -0.002558 0.004628 -0.000733 -0.003422 3 H 0.000036 -0.000387 -0.003344 -0.000398 0.003942 0.003939 4 H -0.000054 0.002948 0.002800 -0.000247 -0.000068 -0.002436 5 C 0.386626 0.392160 -0.033161 0.004593 -0.005391 -0.046610 6 H -0.023881 -0.023185 -0.002092 -0.000034 0.003612 0.003936 7 H 0.498285 -0.021882 -0.003737 0.000225 0.000186 -0.002799 8 H -0.021882 0.493681 0.003679 -0.000144 -0.000040 -0.003366 9 C -0.003737 0.003679 4.733977 0.402654 0.386354 -0.039805 10 H 0.000225 -0.000144 0.402654 0.530546 -0.033445 -0.004802 11 H 0.000186 -0.000040 0.386354 -0.033445 0.556288 0.004341 12 C -0.002799 -0.003366 -0.039805 -0.004802 0.004341 4.938290 13 H -0.000538 0.003396 0.003543 -0.000042 -0.000158 0.391114 14 H 0.003210 -0.000307 -0.005796 -0.000240 0.000336 0.389122 15 H 0.000042 0.000018 -0.002217 0.003717 -0.000023 0.389069 16 N -0.032506 -0.028515 0.165878 -0.048972 -0.039509 0.234242 17 O 0.010591 0.000204 0.274751 -0.037699 -0.025108 -0.004473 18 H 0.000199 -0.000018 -0.025486 0.005453 -0.011228 0.000024 13 14 15 16 17 18 1 C -0.003290 0.003707 -0.002716 0.232370 0.002112 -0.000083 2 H -0.000320 0.000017 0.003256 -0.029919 0.000045 0.000004 3 H -0.000009 -0.000182 0.000042 -0.029722 0.000026 -0.000013 4 H 0.003097 0.000007 -0.000519 -0.027543 -0.000081 0.000003 5 C -0.003243 -0.003004 0.003875 0.225060 -0.000094 0.001970 6 H 0.000049 0.000014 -0.000202 -0.030479 -0.000481 -0.000044 7 H -0.000538 0.003210 0.000042 -0.032506 0.010591 0.000199 8 H 0.003396 -0.000307 0.000018 -0.028515 0.000204 -0.000018 9 C 0.003543 -0.005796 -0.002217 0.165878 0.274751 -0.025486 10 H -0.000042 -0.000240 0.003717 -0.048972 -0.037699 0.005453 11 H -0.000158 0.000336 -0.000023 -0.039509 -0.025108 -0.011228 12 C 0.391114 0.389122 0.389069 0.234242 -0.004473 0.000024 13 H 0.505070 -0.022298 -0.024009 -0.029291 0.000073 -0.000005 14 H -0.022298 0.473999 -0.021559 -0.028622 0.011014 -0.000288 15 H -0.024009 -0.021559 0.506175 -0.030276 -0.000240 0.000003 16 N -0.029291 -0.028622 -0.030276 6.962865 -0.062570 0.000485 17 O 0.000073 0.011014 -0.000240 -0.062570 8.022625 0.297588 18 H -0.000005 -0.000288 0.000003 0.000485 0.297588 0.377023 Mulliken charges: 1 1 C -0.199576 2 H 0.180732 3 H 0.177351 4 H 0.184001 5 C -0.208545 6 H 0.170721 7 H 0.182085 8 H 0.184391 9 C 0.180153 10 H 0.174711 11 H 0.160322 12 C -0.202795 13 H 0.176863 14 H 0.200872 15 H 0.175562 16 N -0.402976 17 O -0.488283 18 H 0.354412 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.342509 5 C 0.328652 9 C 0.515186 12 C 0.350500 16 N -0.402976 17 O -0.133872 Electronic spatial extent (au): = 608.4811 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4719 Y= 0.7873 Z= -1.3322 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4176 YY= -30.0479 ZZ= -30.4786 XY= -2.8279 XZ= 3.0439 YZ= -0.3213 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2305 YY= -0.3999 ZZ= -0.8306 XY= -2.8279 XZ= 3.0439 YZ= -0.3213 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8246 YYY= 1.2206 ZZZ= 0.5299 XYY= -1.6859 XXY= 7.7519 XXZ= -7.8410 XZZ= -0.7820 YZZ= -0.3520 YYZ= -0.6182 XYZ= 1.4776 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2814 YYYY= -175.1780 ZZZZ= -176.0121 XXXY= -22.9082 XXXZ= 16.2267 YYYX= -1.3360 YYYZ= -0.9480 ZZZX= 1.9361 ZZZY= -3.3348 XXYY= -82.0800 XXZZ= -82.6875 YYZZ= -62.6034 XXYZ= 1.0196 YYXZ= 1.2732 ZZXY= -1.5984 N-N= 2.849058981112D+02 E-N=-1.231897869266D+03 KE= 2.866401610079D+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: [N(CH3)3(CH2OH)]+ 6-31G Energy Storage needed: 68640 in NPA, 90789 in NBO ( 917502200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.28951 2 C 1 S Val( 2S) 1.11158 -0.47378 3 C 1 S Ryd( 3S) 0.00117 1.11091 4 C 1 S Ryd( 4S) 0.00002 4.13711 5 C 1 px Val( 2p) 0.98839 -0.27740 6 C 1 px Ryd( 3p) 0.00304 0.45117 7 C 1 py Val( 2p) 1.21379 -0.29485 8 C 1 py Ryd( 3p) 0.00308 0.50588 9 C 1 pz Val( 2p) 1.16479 -0.29070 10 C 1 pz Ryd( 3p) 0.00308 0.49410 11 C 1 dxy Ryd( 3d) 0.00062 1.99436 12 C 1 dxz Ryd( 3d) 0.00087 2.06653 13 C 1 dyz Ryd( 3d) 0.00047 1.98504 14 C 1 dx2y2 Ryd( 3d) 0.00095 2.24639 15 C 1 dz2 Ryd( 3d) 0.00083 2.24799 16 H 2 S Val( 1S) 0.73009 -0.09189 17 H 2 S Ryd( 2S) 0.00058 0.47973 18 H 2 px Ryd( 2p) 0.00006 2.12313 19 H 2 py Ryd( 2p) 0.00039 2.83031 20 H 2 pz Ryd( 2p) 0.00005 2.15551 21 H 3 S Val( 1S) 0.73251 -0.09410 22 H 3 S Ryd( 2S) 0.00058 0.47721 23 H 3 px Ryd( 2p) 0.00006 2.12764 24 H 3 py Ryd( 2p) 0.00007 2.20445 25 H 3 pz Ryd( 2p) 0.00038 2.77533 26 H 4 S Val( 1S) 0.72510 -0.08819 27 H 4 S Ryd( 2S) 0.00055 0.47396 28 H 4 px Ryd( 2p) 0.00033 2.62536 29 H 4 py Ryd( 2p) 0.00008 2.23366 30 H 4 pz Ryd( 2p) 0.00009 2.25972 31 C 5 S Cor( 1S) 1.99946 -10.28745 32 C 5 S Val( 2S) 1.11198 -0.47223 33 C 5 S Ryd( 3S) 0.00128 1.10861 34 C 5 S Ryd( 4S) 0.00002 4.13895 35 C 5 px Val( 2p) 1.29135 -0.30019 36 C 5 px Ryd( 3p) 0.00357 0.52141 37 C 5 py Val( 2p) 0.79554 -0.26066 38 C 5 py Ryd( 3p) 0.00344 0.39875 39 C 5 pz Val( 2p) 1.28032 -0.29830 40 C 5 pz Ryd( 3p) 0.00314 0.52805 41 C 5 dxy Ryd( 3d) 0.00045 2.04609 42 C 5 dxz Ryd( 3d) 0.00062 2.15859 43 C 5 dyz Ryd( 3d) 0.00038 1.98038 44 C 5 dx2y2 Ryd( 3d) 0.00129 2.13297 45 C 5 dz2 Ryd( 3d) 0.00100 2.22524 46 H 6 S Val( 1S) 0.73692 -0.09746 47 H 6 S Ryd( 2S) 0.00053 0.47597 48 H 6 px Ryd( 2p) 0.00006 2.16942 49 H 6 py Ryd( 2p) 0.00010 2.14488 50 H 6 pz Ryd( 2p) 0.00035 2.78428 51 H 7 S Val( 1S) 0.72710 -0.08704 52 H 7 S Ryd( 2S) 0.00139 0.48944 53 H 7 px Ryd( 2p) 0.00025 2.58354 54 H 7 py Ryd( 2p) 0.00013 2.20115 55 H 7 pz Ryd( 2p) 0.00014 2.33784 56 H 8 S Val( 1S) 0.72688 -0.08818 57 H 8 S Ryd( 2S) 0.00050 0.47608 58 H 8 px Ryd( 2p) 0.00027 2.64442 59 H 8 py Ryd( 2p) 0.00012 2.19516 60 H 8 pz Ryd( 2p) 0.00010 2.27715 61 C 9 S Cor( 1S) 1.99939 -10.36051 62 C 9 S Val( 2S) 1.01814 -0.45913 63 C 9 S Ryd( 3S) 0.00457 1.04922 64 C 9 S Ryd( 4S) 0.00008 4.14404 65 C 9 px Val( 2p) 0.67558 -0.26021 66 C 9 px Ryd( 3p) 0.00604 0.44329 67 C 9 py Val( 2p) 1.12677 -0.30088 68 C 9 py Ryd( 3p) 0.00345 0.54259 69 C 9 pz Val( 2p) 1.06471 -0.28896 70 C 9 pz Ryd( 3p) 0.00471 0.56300 71 C 9 dxy Ryd( 3d) 0.00161 1.95418 72 C 9 dxz Ryd( 3d) 0.00175 2.00685 73 C 9 dyz Ryd( 3d) 0.00088 1.93988 74 C 9 dx2y2 Ryd( 3d) 0.00228 2.17260 75 C 9 dz2 Ryd( 3d) 0.00159 2.26670 76 H 10 S Val( 1S) 0.74921 -0.09726 77 H 10 S Ryd( 2S) 0.00120 0.46589 78 H 10 px Ryd( 2p) 0.00004 2.15523 79 H 10 py Ryd( 2p) 0.00047 2.81669 80 H 10 pz Ryd( 2p) 0.00006 2.24702 81 H 11 S Val( 1S) 0.76101 -0.11532 82 H 11 S Ryd( 2S) 0.00098 0.45766 83 H 11 px Ryd( 2p) 0.00006 2.15290 84 H 11 py Ryd( 2p) 0.00007 2.23011 85 H 11 pz Ryd( 2p) 0.00045 2.79305 86 C 12 S Cor( 1S) 1.99946 -10.28106 87 C 12 S Val( 2S) 1.11564 -0.46698 88 C 12 S Ryd( 3S) 0.00133 1.11951 89 C 12 S Ryd( 4S) 0.00002 4.14322 90 C 12 px Val( 2p) 1.29233 -0.29196 91 C 12 px Ryd( 3p) 0.00333 0.53697 92 C 12 py Val( 2p) 1.25143 -0.28975 93 C 12 py Ryd( 3p) 0.00318 0.52486 94 C 12 pz Val( 2p) 0.81754 -0.25642 95 C 12 pz Ryd( 3p) 0.00343 0.41667 96 C 12 dxy Ryd( 3d) 0.00050 2.08150 97 C 12 dxz Ryd( 3d) 0.00057 2.13924 98 C 12 dyz Ryd( 3d) 0.00047 1.94867 99 C 12 dx2y2 Ryd( 3d) 0.00085 2.29374 100 C 12 dz2 Ryd( 3d) 0.00133 2.11069 101 H 13 S Val( 1S) 0.73254 -0.08633 102 H 13 S Ryd( 2S) 0.00050 0.48131 103 H 13 px Ryd( 2p) 0.00026 2.61505 104 H 13 py Ryd( 2p) 0.00010 2.27833 105 H 13 pz Ryd( 2p) 0.00014 2.23331 106 H 14 S Val( 1S) 0.71597 -0.06910 107 H 14 S Ryd( 2S) 0.00104 0.50176 108 H 14 px Ryd( 2p) 0.00030 2.63802 109 H 14 py Ryd( 2p) 0.00007 2.25299 110 H 14 pz Ryd( 2p) 0.00015 2.27288 111 H 15 S Val( 1S) 0.73333 -0.08690 112 H 15 S Ryd( 2S) 0.00051 0.48621 113 H 15 px Ryd( 2p) 0.00006 2.18257 114 H 15 py Ryd( 2p) 0.00038 2.83584 115 H 15 pz Ryd( 2p) 0.00006 2.11123 116 N 16 S Cor( 1S) 1.99949 -14.46977 117 N 16 S Val( 2S) 1.27219 -0.81622 118 N 16 S Ryd( 3S) 0.00100 1.51661 119 N 16 S Ryd( 4S) 0.00003 3.90283 120 N 16 px Val( 2p) 1.35128 -0.49133 121 N 16 px Ryd( 3p) 0.00048 0.78589 122 N 16 py Val( 2p) 1.34181 -0.48967 123 N 16 py Ryd( 3p) 0.00061 0.80143 124 N 16 pz Val( 2p) 1.34970 -0.48996 125 N 16 pz Ryd( 3p) 0.00060 0.80493 126 N 16 dxy Ryd( 3d) 0.00082 1.89654 127 N 16 dxz Ryd( 3d) 0.00094 1.95936 128 N 16 dyz Ryd( 3d) 0.00078 1.84044 129 N 16 dx2y2 Ryd( 3d) 0.00091 2.09169 130 N 16 dz2 Ryd( 3d) 0.00095 2.08573 131 O 17 S Cor( 1S) 1.99981 -19.16047 132 O 17 S Val( 2S) 1.66984 -1.07333 133 O 17 S Ryd( 3S) 0.00102 1.32596 134 O 17 S Ryd( 4S) 0.00002 3.52346 135 O 17 px Val( 2p) 1.58245 -0.48111 136 O 17 px Ryd( 3p) 0.00198 0.91814 137 O 17 py Val( 2p) 1.70585 -0.47969 138 O 17 py Ryd( 3p) 0.00195 0.95876 139 O 17 pz Val( 2p) 1.75508 -0.49428 140 O 17 pz Ryd( 3p) 0.00132 0.92669 141 O 17 dxy Ryd( 3d) 0.00080 2.19807 142 O 17 dxz Ryd( 3d) 0.00133 2.18981 143 O 17 dyz Ryd( 3d) 0.00152 2.16352 144 O 17 dx2y2 Ryd( 3d) 0.00045 2.00733 145 O 17 dz2 Ryd( 3d) 0.00203 1.87011 146 H 18 S Val( 1S) 0.47552 -0.01572 147 H 18 S Ryd( 2S) 0.00097 0.45392 148 H 18 px Ryd( 2p) 0.00087 2.32540 149 H 18 py Ryd( 2p) 0.00100 2.51067 150 H 18 pz Ryd( 2p) 0.00091 2.40368 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.49215 1.99946 4.47855 0.01414 6.49215 H 2 0.26883 0.00000 0.73009 0.00108 0.73117 H 3 0.26640 0.00000 0.73251 0.00109 0.73360 H 4 0.27385 0.00000 0.72510 0.00105 0.72615 C 5 -0.49383 1.99946 4.47919 0.01518 6.49383 H 6 0.26204 0.00000 0.73692 0.00104 0.73796 H 7 0.27100 0.00000 0.72710 0.00190 0.72900 H 8 0.27212 0.00000 0.72688 0.00099 0.72788 C 9 0.08846 1.99939 3.88520 0.02695 5.91154 H 10 0.24902 0.00000 0.74921 0.00177 0.75098 H 11 0.23743 0.00000 0.76101 0.00156 0.76257 C 12 -0.49141 1.99946 4.47694 0.01501 6.49141 H 13 0.26646 0.00000 0.73254 0.00100 0.73354 H 14 0.28247 0.00000 0.71597 0.00156 0.71753 H 15 0.26566 0.00000 0.73333 0.00101 0.73434 N 16 -0.32161 1.99949 5.31498 0.00714 7.32161 O 17 -0.72547 1.99981 6.71322 0.01243 8.72547 H 18 0.52074 0.00000 0.47552 0.00375 0.47926 ======================================================================= * Total * 1.00000 11.99708 37.89428 0.10864 50.00000 Natural Population -------------------------------------------------------- Core 11.99708 ( 99.9756% of 12) Valence 37.89428 ( 99.7218% of 38) Natural Minimal Basis 49.89136 ( 99.7827% of 50) Natural Rydberg Basis 0.10864 ( 0.2173% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 6 1S( 0.74) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) H 10 1S( 0.75) H 11 1S( 0.76) C 12 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 13 1S( 0.73) H 14 1S( 0.72) H 15 1S( 0.73) N 16 [core]2S( 1.27)2p( 4.04) O 17 [core]2S( 1.67)2p( 5.04)3p( 0.01)3d( 0.01) H 18 1S( 0.48) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.69154 0.30846 6 17 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99706 ( 99.976% of 12) Valence Lewis 37.69448 ( 99.196% of 38) ================== ============================ Total Lewis 49.69154 ( 99.383% of 50) ----------------------------------------------------- Valence non-Lewis 0.24571 ( 0.491% of 50) Rydberg non-Lewis 0.06274 ( 0.125% of 50) ================== ============================ Total non-Lewis 0.30846 ( 0.617% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99060) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 -0.5129 -0.0036 0.0004 0.0444 -0.0224 0.8542 -0.0047 -0.0639 0.0135 -0.0052 0.0001 0.0049 0.0188 0.0109 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 0.0028 -0.0228 -0.0004 2. (1.99084) BD ( 1) C 1 - H 3 ( 63.35%) 0.7959* C 1 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 -0.5126 -0.0036 0.0004 0.0560 -0.0227 -0.2498 0.0140 0.8188 -0.0009 0.0015 -0.0056 0.0125 0.0019 -0.0183 ( 36.65%) 0.6054* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0026 0.0046 -0.0224 3. (1.99029) BD ( 1) C 1 - H 4 ( 63.69%) 0.7981* C 1 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 0.5143 0.0028 -0.0004 0.7154 0.0064 0.2992 -0.0156 0.3647 -0.0193 0.0122 0.0148 0.0072 0.0086 -0.0033 ( 36.31%) 0.6025* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0211 -0.0057 -0.0070 4. (1.98454) BD ( 1) C 1 - N 16 ( 34.07%) 0.5837* C 1 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) 0.0003 0.4576 -0.0232 0.0025 -0.6926 -0.0276 0.3418 0.0153 0.4365 0.0200 -0.0208 -0.0265 0.0135 0.0163 -0.0056 ( 65.93%) 0.8120* N 16 s( 25.64%)p 2.90( 74.33%)d 0.00( 0.03%) 0.0000 0.5063 -0.0026 0.0000 0.6710 0.0027 -0.3325 0.0002 -0.4271 0.0002 -0.0092 -0.0123 0.0060 0.0076 -0.0025 5. (1.99112) BD ( 1) C 5 - H 6 ( 63.13%) 0.7945* C 5 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 -0.5113 -0.0036 0.0005 0.0477 -0.0027 -0.1972 -0.0241 0.8344 -0.0119 0.0002 -0.0022 0.0053 -0.0002 -0.0224 ( 36.87%) 0.6072* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0005 0.0095 -0.0209 6. (1.99098) BD ( 1) C 5 - H 7 ( 63.67%) 0.7980* C 5 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 0.5156 0.0034 -0.0004 -0.6809 0.0126 0.2972 0.0201 0.4255 -0.0081 -0.0082 -0.0163 0.0053 0.0120 -0.0019 ( 36.33%) 0.6027* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 0.0168 -0.0108 -0.0111 7. (1.99045) BD ( 1) C 5 - H 8 ( 63.61%) 0.7976* C 5 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 0.0029 -0.0004 0.7302 -0.0137 0.2891 0.0205 0.3423 -0.0085 0.0085 0.0140 0.0041 0.0141 -0.0052 ( 36.39%) 0.6032* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0180 -0.0115 -0.0082 8. (1.98524) BD ( 1) C 5 - N 16 ( 34.06%) 0.5836* C 5 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) 0.0003 0.4556 -0.0237 0.0025 -0.0007 0.0008 -0.8855 -0.0377 0.0683 0.0033 0.0002 0.0002 -0.0052 -0.0345 -0.0199 ( 65.94%) 0.8120* N 16 s( 25.47%)p 2.92( 74.50%)d 0.00( 0.03%) 0.0000 0.5047 -0.0036 0.0001 -0.0013 0.0005 0.8600 0.0020 -0.0735 -0.0001 0.0007 -0.0003 -0.0027 -0.0153 -0.0088 9. (1.98441) BD ( 1) C 9 - H 10 ( 62.92%) 0.7932* C 9 s( 27.90%)p 2.58( 72.03%)d 0.00( 0.06%) 0.0002 -0.5281 -0.0120 0.0000 -0.0358 0.0295 0.8384 -0.0146 -0.1213 0.0167 0.0051 -0.0013 0.0077 0.0214 0.0092 ( 37.08%) 0.6089* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0046 -0.0016 -0.0233 0.0017 10. (1.99024) BD ( 1) C 9 - H 11 ( 62.33%) 0.7895* C 9 s( 28.24%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 -0.5312 -0.0173 0.0002 0.0075 0.0157 -0.2160 0.0248 0.8181 -0.0093 -0.0006 0.0025 0.0124 0.0032 -0.0217 ( 37.67%) 0.6137* H 11 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0034 -0.0010 0.0028 -0.0233 11. (1.98195) BD ( 1) C 9 - N 16 ( 32.72%) 0.5720* C 9 s( 20.28%)p 3.92( 79.54%)d 0.01( 0.18%) -0.0003 -0.4501 0.0135 0.0006 -0.7171 -0.0206 -0.3679 -0.0078 -0.3814 -0.0037 -0.0247 -0.0249 -0.0101 -0.0185 0.0102 ( 67.28%) 0.8202* N 16 s( 23.48%)p 3.26( 76.49%)d 0.00( 0.03%) 0.0000 -0.4845 -0.0026 -0.0002 0.7401 -0.0032 0.3147 -0.0015 0.3436 -0.0026 -0.0092 -0.0105 -0.0043 -0.0088 0.0045 12. (1.99697) BD ( 1) C 9 - O 17 ( 33.90%) 0.5822* C 9 s( 23.71%)p 3.21( 76.05%)d 0.01( 0.24%) 0.0000 0.4843 -0.0506 0.0000 -0.6916 -0.0486 0.3349 0.0030 0.4088 0.0230 -0.0282 -0.0316 0.0156 0.0185 -0.0074 ( 66.10%) 0.8130* O 17 s( 32.28%)p 2.10( 67.64%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 0.6521 0.0052 -0.2701 -0.0071 -0.4221 -0.0002 -0.0058 -0.0233 0.0011 0.0135 0.0059 13. (1.99048) BD ( 1) C 12 - H 13 ( 63.32%) 0.7958* C 12 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 0.5145 0.0026 -0.0004 0.7009 -0.0109 0.3619 -0.0128 0.3345 0.0201 0.0150 0.0098 0.0054 0.0098 -0.0087 ( 36.68%) 0.6056* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0175 -0.0077 -0.0127 14. (1.99057) BD ( 1) C 12 - H 14 ( 64.22%) 0.8014* C 12 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0037 -0.0003 -0.7101 0.0135 0.2882 -0.0125 0.3775 0.0170 -0.0122 -0.0116 0.0053 0.0114 -0.0074 ( 35.78%) 0.5982* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 0.0187 -0.0058 -0.0124 15. (1.99083) BD ( 1) C 12 - H 15 ( 63.30%) 0.7956* C 12 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 -0.5120 -0.0033 0.0004 -0.0474 -0.0007 0.8561 -0.0075 -0.0384 -0.0261 0.0022 0.0000 -0.0024 0.0195 0.0118 ( 36.70%) 0.6058* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0011 -0.0222 0.0056 16. (1.98442) BD ( 1) C 12 - N 16 ( 33.59%) 0.5796* C 12 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 -0.0367 0.0001 0.2278 0.0105 -0.8599 -0.0363 -0.0005 0.0027 -0.0174 -0.0022 0.0365 ( 66.41%) 0.8149* N 16 s( 25.41%)p 2.93( 74.56%)d 0.00( 0.03%) 0.0000 0.5041 -0.0022 0.0001 0.0387 0.0008 -0.2245 0.0001 0.8329 0.0007 -0.0007 0.0020 -0.0074 -0.0009 0.0157 17. (1.98889) BD ( 1) O 17 - H 18 ( 76.26%) 0.8733* O 17 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) -0.0002 0.4698 -0.0156 0.0014 -0.4312 -0.0283 0.6315 0.0164 -0.4386 0.0092 -0.0049 0.0036 -0.0224 -0.0099 0.0101 ( 23.74%) 0.4872* H 18 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0032 0.0271 -0.0325 0.0223 18. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99939) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0003 0.0000 -0.0001 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 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99949) CR ( 1) N 16 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99981) CR ( 1) O 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.97912) LP ( 1) O 17 s( 45.49%)p 1.20( 54.43%)d 0.00( 0.07%) 0.0000 0.6744 0.0111 0.0009 -0.2783 -0.0037 -0.2494 0.0063 0.6361 -0.0070 -0.0111 0.0136 0.0121 0.0016 -0.0169 25. (1.90254) LP ( 2) O 17 s( 0.14%)p99.99( 99.75%)d 0.87( 0.12%) 0.0001 0.0361 0.0072 -0.0006 0.5566 -0.0087 0.6814 -0.0085 0.4724 -0.0063 0.0147 -0.0096 -0.0156 0.0019 -0.0250 26. (0.00303) RY*( 1) C 1 s( 0.04%)p99.99( 89.74%)d99.99( 10.22%) 0.0000 -0.0002 0.0192 0.0006 -0.0015 -0.0105 -0.0168 -0.7663 0.0126 0.5565 0.1499 -0.1090 -0.0585 0.1401 0.2117 27. (0.00297) RY*( 2) C 1 s( 0.59%)p99.99( 89.70%)d16.47( 9.71%) 0.0000 0.0009 0.0767 0.0020 -0.0184 -0.5574 -0.0083 -0.4440 -0.0118 -0.6234 0.0577 0.0768 -0.0701 0.2286 -0.1752 28. (0.00116) RY*( 3) C 1 s( 60.28%)p 0.63( 37.70%)d 0.03( 2.02%) 0.0000 -0.0063 0.7764 0.0071 -0.0312 0.5257 0.0183 -0.1795 0.0227 -0.2580 -0.0808 -0.0904 0.0660 0.0328 -0.0086 29. (0.00027) RY*( 4) C 1 s( 36.62%)p 1.64( 60.06%)d 0.09( 3.32%) 0.0000 0.0154 0.5715 0.1983 0.0261 -0.5883 -0.0135 0.3101 -0.0176 0.3964 -0.0902 -0.1093 0.0455 0.0955 -0.0439 30. (0.00003) RY*( 5) C 1 s( 0.89%)p10.27( 9.11%)d99.99( 90.00%) 31. (0.00002) RY*( 6) C 1 s( 2.05%)p 1.16( 2.38%)d46.66( 95.57%) 32. (0.00001) RY*( 7) C 1 s( 2.20%)p 0.12( 0.27%)d44.37( 97.53%) 33. (0.00001) RY*( 8) C 1 s( 1.74%)p 1.12( 1.94%)d55.50( 96.33%) 34. (0.00001) RY*( 9) C 1 s( 0.02%)p99.99( 6.83%)d99.99( 93.15%) 35. (0.00000) RY*(10) C 1 s( 95.56%)p 0.03( 2.61%)d 0.02( 1.83%) 36. (0.00058) RY*( 1) H 2 s( 99.70%)p 0.00( 0.30%) 0.0001 0.9985 0.0429 -0.0325 0.0076 37. (0.00005) RY*( 2) H 2 s( 0.12%)p99.99( 99.88%) 38. (0.00005) RY*( 3) H 2 s( 0.01%)p99.99( 99.99%) 39. (0.00000) RY*( 4) H 2 s( 0.22%)p99.99( 99.78%) 40. (0.00058) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0001 0.9989 0.0300 0.0147 -0.0315 41. (0.00005) RY*( 2) H 3 s( 0.05%)p99.99( 99.95%) 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. (0.00055) RY*( 1) H 4 s( 99.73%)p 0.00( 0.27%) 0.0004 0.9986 0.0367 0.0217 0.0297 45. (0.00005) RY*( 2) H 4 s( 0.02%)p99.99( 99.98%) 46. (0.00005) RY*( 3) H 4 s( 0.05%)p99.99( 99.95%) 47. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 48. (0.00365) RY*( 1) C 5 s( 0.33%)p99.99( 92.97%)d20.26( 6.70%) 0.0000 -0.0032 0.0573 -0.0033 0.0199 0.8394 -0.0090 0.1898 0.0114 0.4342 -0.2228 -0.0414 -0.1140 0.0120 0.0499 49. (0.00305) RY*( 2) C 5 s( 0.01%)p99.99( 90.10%)d99.99( 9.89%) 0.0000 0.0003 0.0117 -0.0018 -0.0096 -0.4480 0.0010 0.0707 0.0177 0.8336 0.1453 0.0403 -0.2596 -0.0160 0.0921 50. (0.00152) RY*( 3) C 5 s( 50.77%)p 0.93( 47.38%)d 0.04( 1.85%) 0.0000 -0.0069 0.7125 0.0046 -0.0035 -0.1055 -0.0475 0.6680 0.0026 -0.1192 0.0814 0.0175 0.0354 -0.0568 -0.0839 51. (0.00035) RY*( 4) C 5 s( 43.47%)p 1.08( 46.99%)d 0.22( 9.54%) 0.0000 0.0139 0.6443 0.1391 0.0034 0.0317 0.0316 -0.6791 -0.0023 0.0818 -0.1407 -0.0292 -0.0517 -0.2500 -0.0980 52. (0.00005) RY*( 5) C 5 s( 3.32%)p 2.50( 8.28%)d26.66( 88.40%) 53. (0.00002) RY*( 6) C 5 s( 1.85%)p 4.26( 7.88%)d48.83( 90.27%) 54. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 0.33%)d99.99( 99.66%) 55. (0.00001) RY*( 8) C 5 s( 2.07%)p 1.67( 3.45%)d45.59( 94.48%) 56. (0.00002) RY*( 9) C 5 s( 15.61%)p 0.05( 0.73%)d 5.36( 83.66%) 57. (0.00000) RY*(10) C 5 s( 82.54%)p 0.03( 2.23%)d 0.18( 15.24%) 58. (0.00053) RY*( 1) H 6 s( 99.85%)p 0.00( 0.15%) 0.0002 0.9993 0.0007 0.0154 -0.0350 59. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00001) RY*( 4) H 6 s( 0.20%)p99.99( 99.80%) 62. (0.00140) RY*( 1) H 7 s( 99.12%)p 0.01( 0.88%) -0.0017 0.9956 0.0407 0.0842 0.0090 63. (0.00006) RY*( 2) H 7 s( 0.77%)p99.99( 99.23%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.16%)p99.99( 99.84%) 66. (0.00050) RY*( 1) H 8 s( 99.81%)p 0.00( 0.19%) 0.0003 0.9990 0.0361 0.0182 0.0163 67. (0.00005) RY*( 2) H 8 s( 0.01%)p 1.00( 99.99%) 68. (0.00006) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00541) RY*( 1) C 9 s( 2.25%)p33.30( 74.78%)d10.23( 22.98%) 0.0000 -0.0277 0.1318 0.0658 0.0463 -0.6736 0.0044 -0.2944 0.0172 0.4527 -0.2091 -0.0237 0.1592 -0.3338 0.2206 71. (0.00514) RY*( 2) C 9 s( 31.42%)p 1.61( 50.67%)d 0.57( 17.90%) 0.0000 0.0113 0.5602 -0.0152 -0.0094 -0.0976 0.0433 0.0196 0.0258 -0.7030 -0.1193 -0.1326 0.1409 -0.3457 0.0888 72. (0.00280) RY*( 3) C 9 s( 5.81%)p14.26( 82.86%)d 1.95( 11.33%) 0.0000 0.0171 0.2374 -0.0383 -0.0149 0.4119 -0.0186 -0.8090 0.0344 0.0521 -0.0777 -0.0860 -0.0359 0.2218 0.2223 73. (0.00163) RY*( 4) C 9 s( 12.76%)p 1.30( 16.59%)d 5.54( 70.65%) 0.0000 0.0062 0.3528 -0.0549 -0.0130 0.0503 -0.0032 0.3033 0.0175 0.2662 0.5555 -0.3869 0.0031 0.1196 0.4836 74. (0.00103) RY*( 5) C 9 s( 39.50%)p 0.12( 4.86%)d 1.41( 55.64%) 0.0000 0.0065 0.6235 0.0785 -0.0397 -0.0923 0.0123 0.0578 0.0142 0.1867 0.1340 0.6019 -0.1304 0.2506 -0.3104 75. (0.00064) RY*( 6) C 9 s( 0.91%)p47.05( 42.63%)d62.32( 56.46%) 0.0000 0.0228 0.0677 -0.0629 -0.0297 0.5448 0.0077 0.2131 0.0116 0.2882 -0.2136 0.3430 0.0707 -0.5757 0.2547 76. (0.00011) RY*( 7) C 9 s( 35.50%)p 0.37( 13.22%)d 1.44( 51.27%) 0.0000 0.0053 0.2257 0.5514 0.0157 0.2229 -0.0013 0.1245 -0.0101 0.2582 -0.2716 -0.4800 0.1819 0.0036 -0.4189 77. (0.00002) RY*( 8) C 9 s( 1.34%)p 7.63( 10.19%)d66.24( 88.48%) 78. (0.00001) RY*( 9) C 9 s( 0.77%)p 0.72( 0.56%)d99.99( 98.67%) 79. (0.00000) RY*(10) C 9 s( 69.62%)p 0.06( 4.32%)d 0.37( 26.06%) 80. (0.00124) RY*( 1) H 10 s( 97.63%)p 0.02( 2.37%) -0.0016 0.9881 -0.0425 -0.1155 0.0926 81. (0.00006) RY*( 2) H 10 s( 0.22%)p99.99( 99.78%) 82. (0.00003) RY*( 3) H 10 s( 1.48%)p66.66( 98.52%) 83. (0.00001) RY*( 4) H 10 s( 0.73%)p99.99( 99.27%) 84. (0.00100) RY*( 1) H 11 s( 98.27%)p 0.02( 1.73%) -0.0011 0.9913 -0.0888 0.0323 -0.0918 85. (0.00008) RY*( 2) H 11 s( 0.18%)p99.99( 99.82%) 86. (0.00004) RY*( 3) H 11 s( 1.12%)p88.01( 98.88%) 87. (0.00001) RY*( 4) H 11 s( 0.49%)p99.99( 99.51%) 88. (0.00335) RY*( 1) C 12 s( 0.32%)p99.99( 92.26%)d23.52( 7.43%) 0.0000 -0.0024 0.0560 -0.0037 0.0169 0.8258 0.0123 0.4470 -0.0033 0.2009 -0.0134 -0.2309 -0.1144 -0.0740 -0.0470 89. (0.00310) RY*( 2) C 12 s( 0.01%)p99.99( 90.86%)d99.99( 9.13%) 0.0000 -0.0007 0.0118 0.0010 0.0118 0.4837 -0.0173 -0.7898 -0.0059 -0.2243 0.0078 -0.1532 0.1977 0.1257 0.1133 90. (0.00162) RY*( 3) C 12 s( 52.43%)p 0.87( 45.67%)d 0.04( 1.90%) 0.0000 -0.0073 0.7240 -0.0001 -0.0051 -0.0632 0.0115 -0.2109 -0.0448 0.6372 0.0064 0.0789 -0.0263 0.0283 0.1060 91. (0.00031) RY*( 4) C 12 s( 42.40%)p 1.17( 49.72%)d 0.19( 7.89%) 0.0000 0.0148 0.6266 0.1764 0.0051 -0.0178 -0.0080 0.2004 0.0317 -0.6750 -0.0275 -0.0827 -0.1169 -0.0612 0.2321 92. (0.00004) RY*( 5) C 12 s( 8.51%)p 0.38( 3.27%)d10.36( 88.21%) 93. (0.00002) RY*( 6) C 12 s( 0.74%)p 9.00( 6.65%)d99.99( 92.61%) 94. (0.00002) RY*( 7) C 12 s( 0.02%)p99.99( 6.86%)d99.99( 93.12%) 95. (0.00001) RY*( 8) C 12 s( 2.73%)p 0.80( 2.20%)d34.78( 95.07%) 96. (0.00001) RY*( 9) C 12 s( 0.38%)p 0.90( 0.34%)d99.99( 99.27%) 97. (0.00000) RY*(10) C 12 s( 92.43%)p 0.03( 2.52%)d 0.05( 5.05%) 98. (0.00050) RY*( 1) H 13 s( 99.87%)p 0.00( 0.13%) 0.0002 0.9994 0.0308 0.0074 0.0172 99. (0.00006) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 13 s( 0.18%)p99.99( 99.82%) 102. (0.00105) RY*( 1) H 14 s( 98.83%)p 0.01( 1.17%) -0.0019 0.9941 0.0693 0.0048 0.0830 103. (0.00007) RY*( 2) H 14 s( 1.13%)p87.11( 98.87%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00001) RY*( 4) H 14 s( 0.09%)p99.99( 99.91%) 106. (0.00051) RY*( 1) H 15 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 0.0010 -0.0334 0.0198 107. (0.00006) 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. (0.00128) RY*( 1) N 16 s( 52.81%)p 0.85( 44.94%)d 0.04( 2.25%) 0.0000 0.0011 0.7247 -0.0537 0.0052 -0.1563 0.0035 0.3971 0.0027 0.5169 0.0039 0.0703 0.1033 0.0826 -0.0085 111. (0.00087) RY*( 2) N 16 s( 19.07%)p 3.21( 61.23%)d 1.03( 19.71%) 0.0000 0.0005 0.4313 0.0678 0.0070 0.5720 0.0011 -0.5296 -0.0013 -0.0673 -0.0309 0.4097 0.0796 -0.1307 0.0695 112. (0.00068) RY*( 3) N 16 s( 5.71%)p 0.82( 4.68%)d15.68( 89.60%) 0.0000 0.0004 0.2372 0.0297 0.0027 0.1708 0.0010 -0.0529 -0.0031 -0.1219 0.7457 -0.4752 -0.3054 0.0445 0.1375 113. (0.00065) RY*( 4) N 16 s( 0.85%)p 0.51( 0.43%)d99.99( 98.73%) 0.0000 0.0004 0.0881 0.0263 0.0023 -0.0337 -0.0059 0.0516 -0.0054 -0.0203 -0.2048 0.2177 -0.9089 -0.0069 -0.2679 114. (0.00058) RY*( 5) N 16 s( 7.88%)p 0.76( 6.02%)d10.92( 86.09%) 0.0000 0.0014 0.2776 0.0422 -0.0161 -0.0779 0.0032 -0.1062 -0.0083 -0.2062 -0.5680 -0.5026 -0.1129 -0.1051 0.5118 115. (0.00055) RY*( 6) N 16 s( 1.29%)p 4.18( 5.40%)d72.26( 93.31%) 0.0000 0.0005 0.1136 0.0028 -0.0065 -0.0509 -0.0152 -0.2042 0.0097 0.0967 -0.0774 -0.4007 0.1155 -0.5798 -0.6458 116. (0.00042) RY*( 7) N 16 s( 3.07%)p 2.01( 6.19%)d29.55( 90.74%) 0.0000 0.0007 0.1450 0.0984 -0.0042 0.0756 0.0115 -0.1866 0.0139 -0.1448 -0.1844 -0.2526 0.1117 0.7763 -0.4410 117. (0.00029) RY*( 8) N 16 s( 8.99%)p 8.90( 80.08%)d 1.22( 10.93%) 0.0000 0.0019 0.2936 0.0613 0.0040 -0.1163 -0.0042 0.4045 0.0029 -0.7897 0.0553 0.1929 0.1568 -0.1383 -0.1591 118. (0.00020) RY*( 9) N 16 s( 2.55%)p35.04( 89.41%)d 3.15( 8.04%) 0.0000 0.0044 0.1595 0.0086 0.0051 -0.7670 0.0009 -0.5487 -0.0029 -0.0678 0.1862 0.1983 0.0003 0.0454 0.0658 119. (0.00001) RY*(10) N 16 s( 97.78%)p 0.02( 1.76%)d 0.00( 0.47%) 120. (0.00185) RY*( 1) O 17 s( 3.04%)p29.32( 89.25%)d 2.53( 7.70%) 0.0000 -0.0007 0.1716 -0.0314 0.0034 0.2208 0.0050 0.7553 -0.0021 -0.5228 0.1672 -0.0846 0.0014 0.1305 0.1577 121. (0.00125) RY*( 2) O 17 s( 8.27%)p10.56( 87.33%)d 0.53( 4.40%) 0.0000 -0.0045 0.2874 -0.0098 -0.0043 -0.6001 -0.0071 -0.3406 -0.0077 -0.6301 -0.0270 -0.1278 0.0665 -0.1009 0.1110 122. (0.00015) RY*( 3) O 17 s( 74.89%)p 0.26( 19.26%)d 0.08( 5.85%) 0.0000 0.0004 0.8614 0.0833 -0.0025 -0.1201 0.0000 0.0837 -0.0132 0.4135 0.0757 -0.0226 -0.0383 0.2184 -0.0558 123. (0.00006) RY*( 4) O 17 s( 5.05%)p16.83( 84.93%)d 1.99( 10.02%) 124. (0.00000) RY*( 5) O 17 s( 99.63%)p 0.00( 0.32%)d 0.00( 0.05%) 125. (0.00001) RY*( 6) O 17 s( 1.33%)p 2.07( 2.76%)d72.01( 95.91%) 126. (0.00000) RY*( 7) O 17 s( 2.07%)p 3.18( 6.59%)d44.06( 91.33%) 127. (0.00001) RY*( 8) O 17 s( 0.01%)p99.99( 4.38%)d99.99( 95.61%) 128. (0.00001) RY*( 9) O 17 s( 5.65%)p 0.82( 4.62%)d15.87( 89.73%) 129. (0.00000) RY*(10) O 17 s( 0.04%)p20.42( 0.90%)d99.99( 99.05%) 130. (0.00123) RY*( 1) H 18 s( 54.82%)p 0.82( 45.18%) 0.0078 0.7404 0.3945 0.5403 0.0647 131. (0.00081) RY*( 2) H 18 s( 21.73%)p 3.60( 78.27%) 0.0094 0.4660 -0.1713 -0.4229 -0.7580 132. (0.00064) RY*( 3) H 18 s( 19.99%)p 4.00( 80.01%) 0.0038 0.4471 -0.7079 -0.1585 0.5233 133. (0.00001) RY*( 4) H 18 s( 3.69%)p26.12( 96.31%) 134. (0.00521) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 0.5129 0.0036 -0.0004 -0.0444 0.0224 -0.8542 0.0047 0.0639 -0.0135 0.0052 -0.0001 -0.0049 -0.0188 -0.0109 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 -0.0028 0.0228 0.0004 135. (0.00514) BD*( 1) C 1 - H 3 ( 36.65%) 0.6054* C 1 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 0.5126 0.0036 -0.0004 -0.0560 0.0227 0.2498 -0.0140 -0.8188 0.0009 -0.0015 0.0056 -0.0125 -0.0019 0.0183 ( 63.35%) -0.7959* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0026 -0.0046 0.0224 136. (0.00457) BD*( 1) C 1 - H 4 ( 36.31%) 0.6025* C 1 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 -0.5143 -0.0028 0.0004 -0.7154 -0.0064 -0.2992 0.0156 -0.3647 0.0193 -0.0122 -0.0148 -0.0072 -0.0086 0.0033 ( 63.69%) -0.7981* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0211 0.0057 0.0070 137. (0.01703) BD*( 1) C 1 - N 16 ( 65.93%) 0.8120* C 1 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) 0.0003 0.4576 -0.0232 0.0025 -0.6926 -0.0276 0.3418 0.0153 0.4365 0.0200 -0.0208 -0.0265 0.0135 0.0163 -0.0056 ( 34.07%) -0.5837* N 16 s( 25.64%)p 2.90( 74.33%)d 0.00( 0.03%) 0.0000 0.5063 -0.0026 0.0000 0.6710 0.0027 -0.3325 0.0002 -0.4271 0.0002 -0.0092 -0.0123 0.0060 0.0076 -0.0025 138. (0.00504) BD*( 1) C 5 - H 6 ( 36.87%) 0.6072* C 5 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 0.5113 0.0036 -0.0005 -0.0477 0.0027 0.1972 0.0241 -0.8344 0.0119 -0.0002 0.0022 -0.0053 0.0002 0.0224 ( 63.13%) -0.7945* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0005 -0.0095 0.0209 139. (0.00663) BD*( 1) C 5 - H 7 ( 36.33%) 0.6027* C 5 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0034 0.0004 0.6809 -0.0126 -0.2972 -0.0201 -0.4255 0.0081 0.0082 0.0163 -0.0053 -0.0120 0.0019 ( 63.67%) -0.7980* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 -0.0168 0.0108 0.0111 140. (0.00477) BD*( 1) C 5 - H 8 ( 36.39%) 0.6032* C 5 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 -0.0029 0.0004 -0.7302 0.0137 -0.2891 -0.0205 -0.3423 0.0085 -0.0085 -0.0140 -0.0041 -0.0141 0.0052 ( 63.61%) -0.7976* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0180 0.0115 0.0082 141. (0.01906) BD*( 1) C 5 - N 16 ( 65.94%) 0.8120* C 5 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) 0.0003 0.4556 -0.0237 0.0025 -0.0007 0.0008 -0.8855 -0.0377 0.0683 0.0033 0.0002 0.0002 -0.0052 -0.0345 -0.0199 ( 34.06%) -0.5836* N 16 s( 25.47%)p 2.92( 74.50%)d 0.00( 0.03%) 0.0000 0.5047 -0.0036 0.0001 -0.0013 0.0005 0.8600 0.0020 -0.0735 -0.0001 0.0007 -0.0003 -0.0027 -0.0153 -0.0088 142. (0.02207) BD*( 1) C 9 - H 10 ( 37.08%) 0.6089* C 9 s( 27.90%)p 2.58( 72.03%)d 0.00( 0.06%) -0.0002 0.5281 0.0120 0.0000 0.0358 -0.0295 -0.8384 0.0146 0.1213 -0.0167 -0.0051 0.0013 -0.0077 -0.0214 -0.0092 ( 62.92%) -0.7932* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0046 0.0016 0.0233 -0.0017 143. (0.01894) BD*( 1) C 9 - H 11 ( 37.67%) 0.6137* C 9 s( 28.24%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 0.5312 0.0173 -0.0002 -0.0075 -0.0157 0.2160 -0.0248 -0.8181 0.0093 0.0006 -0.0025 -0.0124 -0.0032 0.0217 ( 62.33%) -0.7895* H 11 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0034 0.0010 -0.0028 0.0233 144. (0.08996) BD*( 1) C 9 - N 16 ( 67.28%) 0.8202* C 9 s( 20.28%)p 3.92( 79.54%)d 0.01( 0.18%) -0.0003 -0.4501 0.0135 0.0006 -0.7171 -0.0206 -0.3679 -0.0078 -0.3814 -0.0037 -0.0247 -0.0249 -0.0101 -0.0185 0.0102 ( 32.72%) -0.5720* N 16 s( 23.48%)p 3.26( 76.49%)d 0.00( 0.03%) 0.0000 -0.4845 -0.0026 -0.0002 0.7401 -0.0032 0.3147 -0.0015 0.3436 -0.0026 -0.0092 -0.0105 -0.0043 -0.0088 0.0045 145. (0.00725) BD*( 1) C 9 - O 17 ( 66.10%) 0.8130* C 9 s( 23.71%)p 3.21( 76.05%)d 0.01( 0.24%) 0.0000 0.4843 -0.0506 0.0000 -0.6916 -0.0486 0.3349 0.0030 0.4088 0.0230 -0.0282 -0.0316 0.0156 0.0185 -0.0074 ( 33.90%) -0.5822* O 17 s( 32.28%)p 2.10( 67.64%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 0.6521 0.0052 -0.2701 -0.0071 -0.4221 -0.0002 -0.0058 -0.0233 0.0011 0.0135 0.0059 146. (0.00457) BD*( 1) C 12 - H 13 ( 36.68%) 0.6056* C 12 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0026 0.0004 -0.7009 0.0109 -0.3619 0.0128 -0.3345 -0.0201 -0.0150 -0.0098 -0.0054 -0.0098 0.0087 ( 63.32%) -0.7958* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0175 0.0077 0.0127 147. (0.00645) BD*( 1) C 12 - H 14 ( 35.78%) 0.5982* C 12 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0037 0.0003 0.7101 -0.0135 -0.2882 0.0125 -0.3775 -0.0170 0.0122 0.0116 -0.0053 -0.0114 0.0074 ( 64.22%) -0.8014* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 -0.0187 0.0058 0.0124 148. (0.00475) BD*( 1) C 12 - H 15 ( 36.70%) 0.6058* C 12 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 0.5120 0.0033 -0.0004 0.0474 0.0007 -0.8561 0.0075 0.0384 0.0261 -0.0022 0.0000 0.0024 -0.0195 -0.0118 ( 63.30%) -0.7956* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0011 0.0222 -0.0056 149. (0.01841) BD*( 1) C 12 - N 16 ( 66.41%) 0.8149* C 12 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 -0.0367 0.0001 0.2278 0.0105 -0.8599 -0.0363 -0.0005 0.0027 -0.0174 -0.0022 0.0365 ( 33.59%) -0.5796* N 16 s( 25.41%)p 2.93( 74.56%)d 0.00( 0.03%) 0.0000 0.5041 -0.0022 0.0001 0.0387 0.0008 -0.2245 0.0001 0.8329 0.0007 -0.0007 0.0020 -0.0074 -0.0009 0.0157 150. (0.00587) BD*( 1) O 17 - H 18 ( 23.74%) 0.4872* O 17 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) 0.0002 -0.4698 0.0156 -0.0014 0.4312 0.0283 -0.6315 -0.0164 0.4386 -0.0092 0.0049 -0.0036 0.0224 0.0099 -0.0101 ( 76.26%) -0.8733* H 18 s( 99.77%)p 0.00( 0.23%) -0.9989 0.0032 -0.0271 0.0325 -0.0223 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 ======================================================================================== 9. BD ( 1) C 9 - H 10 82.7 274.0 82.8 270.4 3.6 -- -- -- 10. BD ( 1) C 9 - H 11 166.7 82.8 166.6 96.9 3.2 -- -- -- 11. BD ( 1) C 9 - N 16 66.8 23.8 65.1 27.0 3.4 -- -- -- 12. BD ( 1) C 9 - O 17 60.9 156.4 62.0 155.5 1.5 120.6 337.1 1.6 17. BD ( 1) O 17 - H 18 121.8 123.4 118.4 125.3 3.8 -- -- -- 24. LP ( 1) O 17 -- -- 30.6 220.8 -- -- -- -- 25. LP ( 2) O 17 -- -- 61.8 50.8 -- -- -- -- 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 /141. BD*( 1) C 5 - N 16 2.73 0.78 0.041 2. BD ( 1) C 1 - H 3 /149. BD*( 1) C 12 - N 16 2.69 0.78 0.041 3. BD ( 1) C 1 - H 4 /144. BD*( 1) C 9 - N 16 2.59 0.73 0.040 4. BD ( 1) C 1 - N 16 / 49. RY*( 2) C 5 0.99 1.60 0.036 4. BD ( 1) C 1 - N 16 / 89. RY*( 2) C 12 1.00 1.59 0.036 4. BD ( 1) C 1 - N 16 /139. BD*( 1) C 5 - H 7 1.09 1.19 0.032 4. BD ( 1) C 1 - N 16 /141. BD*( 1) C 5 - N 16 0.68 0.98 0.023 4. BD ( 1) C 1 - N 16 /145. BD*( 1) C 9 - O 17 1.68 1.06 0.038 4. BD ( 1) C 1 - N 16 /147. BD*( 1) C 12 - H 14 1.01 1.21 0.031 4. BD ( 1) C 1 - N 16 /149. BD*( 1) C 12 - N 16 0.68 0.98 0.023 5. BD ( 1) C 5 - H 6 /149. BD*( 1) C 12 - N 16 2.65 0.78 0.041 6. BD ( 1) C 5 - H 7 /137. BD*( 1) C 1 - N 16 2.76 0.78 0.042 7. BD ( 1) C 5 - H 8 /144. BD*( 1) C 9 - N 16 2.70 0.73 0.040 8. BD ( 1) C 5 - N 16 / 26. RY*( 1) C 1 1.06 1.61 0.037 8. BD ( 1) C 5 - N 16 / 72. RY*( 3) C 9 1.13 1.69 0.039 8. BD ( 1) C 5 - N 16 / 89. RY*( 2) C 12 0.92 1.59 0.034 8. BD ( 1) C 5 - N 16 /134. BD*( 1) C 1 - H 2 1.11 1.18 0.032 8. BD ( 1) C 5 - N 16 /137. BD*( 1) C 1 - N 16 0.65 0.98 0.023 8. BD ( 1) C 5 - N 16 /142. BD*( 1) C 9 - H 10 0.64 1.19 0.025 8. BD ( 1) C 5 - N 16 /148. BD*( 1) C 12 - H 15 1.05 1.19 0.032 8. BD ( 1) C 5 - N 16 /149. BD*( 1) C 12 - N 16 0.67 0.98 0.023 9. BD ( 1) C 9 - H 10 /120. RY*( 1) O 17 1.02 1.73 0.038 9. BD ( 1) C 9 - H 10 /141. BD*( 1) C 5 - N 16 2.58 0.79 0.040 9. BD ( 1) C 9 - H 10 /150. BD*( 1) O 17 - H 18 2.22 1.01 0.042 10. BD ( 1) C 9 - H 11 /120. RY*( 1) O 17 0.51 1.74 0.027 10. BD ( 1) C 9 - H 11 /149. BD*( 1) C 12 - N 16 2.32 0.80 0.039 11. BD ( 1) C 9 - N 16 / 27. RY*( 2) C 1 1.29 1.57 0.040 11. BD ( 1) C 9 - N 16 / 48. RY*( 1) C 5 1.16 1.51 0.038 11. BD ( 1) C 9 - N 16 / 88. RY*( 1) C 12 1.22 1.54 0.039 11. BD ( 1) C 9 - N 16 /121. RY*( 2) O 17 0.55 1.80 0.028 11. BD ( 1) C 9 - N 16 /136. BD*( 1) C 1 - H 4 1.18 1.16 0.033 11. BD ( 1) C 9 - N 16 /137. BD*( 1) C 1 - N 16 0.50 0.95 0.019 11. BD ( 1) C 9 - N 16 /140. BD*( 1) C 5 - H 8 1.23 1.16 0.034 11. BD ( 1) C 9 - N 16 /141. BD*( 1) C 5 - N 16 0.55 0.95 0.020 11. BD ( 1) C 9 - N 16 /146. BD*( 1) C 12 - H 13 1.19 1.16 0.033 11. BD ( 1) C 9 - N 16 /149. BD*( 1) C 12 - N 16 0.57 0.95 0.021 12. BD ( 1) C 9 - O 17 /137. BD*( 1) C 1 - N 16 0.97 1.14 0.030 13. BD ( 1) C 12 - H 13 /144. BD*( 1) C 9 - N 16 2.62 0.72 0.040 14. BD ( 1) C 12 - H 14 /137. BD*( 1) C 1 - N 16 2.75 0.77 0.041 15. BD ( 1) C 12 - H 15 /141. BD*( 1) C 5 - N 16 2.67 0.77 0.041 16. BD ( 1) C 12 - N 16 / 26. RY*( 1) C 1 0.86 1.60 0.033 16. BD ( 1) C 12 - N 16 / 49. RY*( 2) C 5 0.93 1.60 0.034 16. BD ( 1) C 12 - N 16 / 70. RY*( 1) C 9 0.77 1.78 0.033 16. BD ( 1) C 12 - N 16 /135. BD*( 1) C 1 - H 3 1.14 1.18 0.033 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 /138. BD*( 1) C 5 - H 6 1.15 1.17 0.033 16. BD ( 1) C 12 - N 16 /141. BD*( 1) C 5 - N 16 0.67 0.97 0.023 16. BD ( 1) C 12 - N 16 /143. BD*( 1) C 9 - H 11 0.77 1.16 0.027 17. BD ( 1) O 17 - H 18 / 70. RY*( 1) C 9 0.95 1.78 0.037 17. BD ( 1) O 17 - H 18 / 71. RY*( 2) C 9 0.86 1.92 0.036 17. BD ( 1) O 17 - H 18 /142. BD*( 1) C 9 - H 10 1.86 1.18 0.042 17. BD ( 1) O 17 - H 18 /143. BD*( 1) C 9 - H 11 0.63 1.17 0.024 17. BD ( 1) O 17 - H 18 /144. BD*( 1) C 9 - N 16 0.51 0.93 0.020 18. CR ( 1) C 1 / 36. RY*( 1) H 2 0.53 10.77 0.068 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 0.54 10.76 0.068 19. CR ( 1) C 5 / 58. RY*( 1) H 6 0.51 10.76 0.066 19. CR ( 1) C 5 / 62. RY*( 1) H 7 0.57 10.79 0.070 19. CR ( 1) C 5 / 66. RY*( 1) H 8 0.54 10.76 0.068 20. CR ( 1) C 9 /118. RY*( 9) N 16 0.54 11.21 0.069 20. CR ( 1) C 9 /145. BD*( 1) C 9 - O 17 0.52 10.51 0.066 20. CR ( 1) C 9 /150. BD*( 1) O 17 - H 18 0.54 10.65 0.067 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 0.61 10.80 0.073 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 0.78 11.24 0.084 22. CR ( 1) N 16 / 28. RY*( 3) C 1 0.78 15.38 0.098 22. CR ( 1) N 16 / 50. RY*( 3) C 5 0.89 15.31 0.104 22. CR ( 1) N 16 / 90. RY*( 3) C 12 0.85 15.33 0.102 23. CR ( 1) O 17 / 70. RY*( 1) C 9 0.89 20.04 0.119 23. CR ( 1) O 17 / 71. RY*( 2) C 9 0.59 20.18 0.097 23. CR ( 1) O 17 / 72. RY*( 3) C 9 0.91 19.94 0.121 24. LP ( 1) O 17 / 70. RY*( 1) C 9 0.89 1.64 0.034 24. LP ( 1) O 17 / 71. RY*( 2) C 9 0.66 1.78 0.031 24. LP ( 1) O 17 / 72. RY*( 3) C 9 0.71 1.54 0.030 24. LP ( 1) O 17 / 73. RY*( 4) C 9 0.73 2.45 0.038 24. LP ( 1) O 17 /132. RY*( 3) H 18 0.62 2.60 0.036 24. LP ( 1) O 17 /142. BD*( 1) C 9 - H 10 1.21 1.04 0.032 24. LP ( 1) O 17 /143. BD*( 1) C 9 - H 11 3.97 1.02 0.057 25. LP ( 2) O 17 / 70. RY*( 1) C 9 0.70 1.37 0.028 25. LP ( 2) O 17 / 71. RY*( 2) C 9 0.70 1.51 0.030 25. LP ( 2) O 17 / 75. RY*( 6) C 9 0.96 1.84 0.039 25. LP ( 2) O 17 /130. RY*( 1) H 18 1.00 1.77 0.039 25. LP ( 2) O 17 /131. RY*( 2) H 18 1.02 2.32 0.045 25. LP ( 2) O 17 /137. BD*( 1) C 1 - N 16 0.58 0.56 0.016 25. LP ( 2) O 17 /142. BD*( 1) C 9 - H 10 2.97 0.77 0.043 25. LP ( 2) O 17 /143. BD*( 1) C 9 - H 11 0.82 0.75 0.023 25. LP ( 2) O 17 /144. BD*( 1) C 9 - N 16 18.95 0.51 0.088 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) C 1 - H 2 1.99060 -0.71000 141(v) 2. BD ( 1) C 1 - H 3 1.99084 -0.71067 149(v) 3. BD ( 1) C 1 - H 4 1.99029 -0.70908 144(v) 4. BD ( 1) C 1 - N 16 1.98454 -0.90896 145(v),139(v),147(v),89(v) 49(v),141(g),149(g) 5. BD ( 1) C 5 - H 6 1.99112 -0.71043 149(v) 6. BD ( 1) C 5 - H 7 1.99098 -0.70876 137(v) 7. BD ( 1) C 5 - H 8 1.99045 -0.70833 144(v) 8. BD ( 1) C 5 - N 16 1.98524 -0.90700 72(v),134(v),26(v),148(v) 89(v),149(g),137(g),142(v) 9. BD ( 1) C 9 - H 10 1.98441 -0.71933 141(v),150(v),120(v) 10. BD ( 1) C 9 - H 11 1.99024 -0.73185 149(v),120(v) 11. BD ( 1) C 9 - N 16 1.98195 -0.87685 27(v),140(v),88(v),146(v) 136(v),48(v),149(g),141(g) 121(v) 12. BD ( 1) C 9 - O 17 1.99697 -1.06958 137(v) 13. BD ( 1) C 12 - H 13 1.99048 -0.70346 144(v) 14. BD ( 1) C 12 - H 14 1.99057 -0.69942 137(v) 15. BD ( 1) C 12 - H 15 1.99083 -0.70257 141(v) 16. BD ( 1) C 12 - N 16 1.98442 -0.89991 138(v),135(v),49(v),26(v) 70(v),143(v),141(g),137(g) 17. BD ( 1) O 17 - H 18 1.98889 -0.90663 142(v),70(v),71(v),143(v) 144(v) 18. CR ( 1) C 1 1.99946 -10.28937 44(v),36(v),40(v) 19. CR ( 1) C 5 1.99946 -10.28732 62(v),66(v),58(v) 20. CR ( 1) C 9 1.99939 -10.36048 118(v),150(v),145(g) 21. CR ( 1) C 12 1.99946 -10.28093 117(v),102(v),98(v),106(v) 22. CR ( 1) N 16 1.99949 -14.46990 50(v),90(v),28(v) 23. CR ( 1) O 17 1.99981 -19.16070 72(v),70(v),71(v) 24. LP ( 1) O 17 1.97912 -0.76071 143(v),142(v),70(v),73(v) 72(v),71(v),132(v) 25. LP ( 2) O 17 1.90254 -0.48927 144(v),142(v),131(v),130(v) 75(v),143(v),71(v),70(v) 137(r) 26. RY*( 1) C 1 0.00303 0.69892 27. RY*( 2) C 1 0.00297 0.69440 28. RY*( 3) C 1 0.00116 0.91443 29. RY*( 4) C 1 0.00027 0.85742 30. RY*( 5) C 1 0.00003 1.92796 31. RY*( 6) C 1 0.00002 2.03073 32. RY*( 7) C 1 0.00001 2.12193 33. RY*( 8) C 1 0.00001 1.95697 34. RY*( 9) C 1 0.00001 2.14402 35. RY*( 10) C 1 0.00000 3.86121 36. RY*( 1) H 2 0.00058 0.47824 37. RY*( 2) H 2 0.00005 2.16890 38. RY*( 3) H 2 0.00005 2.16815 39. RY*( 4) H 2 0.00000 2.76829 40. RY*( 1) H 3 0.00058 0.47414 41. RY*( 2) H 3 0.00005 2.17195 42. RY*( 3) H 3 0.00005 2.16499 43. RY*( 4) H 3 0.00000 2.76848 44. RY*( 1) H 4 0.00055 0.46954 45. RY*( 2) H 4 0.00005 2.17333 46. RY*( 3) H 4 0.00005 2.17096 47. RY*( 4) H 4 0.00000 2.77377 48. RY*( 1) C 5 0.00365 0.63239 49. RY*( 2) C 5 0.00305 0.69560 50. RY*( 3) C 5 0.00152 0.84236 51. RY*( 4) C 5 0.00035 0.93825 52. RY*( 5) C 5 0.00005 2.03134 53. RY*( 6) C 5 0.00002 1.88927 54. RY*( 7) C 5 0.00001 2.11931 55. RY*( 8) C 5 0.00001 2.00865 56. RY*( 9) C 5 0.00002 2.42676 57. RY*( 10) C 5 0.00000 3.62333 58. RY*( 1) H 6 0.00053 0.47122 59. RY*( 2) H 6 0.00006 2.16609 60. RY*( 3) H 6 0.00005 2.15227 61. RY*( 4) H 6 0.00001 2.77997 62. RY*( 1) H 7 0.00140 0.50191 63. RY*( 2) H 7 0.00006 2.17610 64. RY*( 3) H 7 0.00005 2.16896 65. RY*( 4) H 7 0.00000 2.75920 66. RY*( 1) H 8 0.00050 0.47118 67. RY*( 2) H 8 0.00005 2.16749 68. RY*( 3) H 8 0.00006 2.17392 69. RY*( 4) H 8 0.00000 2.77515 70. RY*( 1) C 9 0.00541 0.87690 71. RY*( 2) C 9 0.00514 1.01594 72. RY*( 3) C 9 0.00280 0.78203 73. RY*( 4) C 9 0.00163 1.69182 74. RY*( 5) C 9 0.00103 1.61634 75. RY*( 6) C 9 0.00064 1.34880 76. RY*( 7) C 9 0.00011 2.44989 77. RY*( 8) C 9 0.00002 1.90128 78. RY*( 9) C 9 0.00001 1.96870 79. RY*( 10) C 9 0.00000 3.38865 80. RY*( 1) H 10 0.00124 0.49079 81. RY*( 2) H 10 0.00006 2.17432 82. RY*( 3) H 10 0.00003 2.26210 83. RY*( 4) H 10 0.00001 2.75021 84. RY*( 1) H 11 0.00100 0.47105 85. RY*( 2) H 11 0.00008 2.13097 86. RY*( 3) H 11 0.00004 2.26085 87. RY*( 4) H 11 0.00001 2.76408 88. RY*( 1) C 12 0.00335 0.66764 89. RY*( 2) C 12 0.00310 0.68275 90. RY*( 3) C 12 0.00162 0.86320 91. RY*( 4) C 12 0.00031 0.96030 92. RY*( 5) C 12 0.00004 2.12494 93. RY*( 6) C 12 0.00002 1.95570 94. RY*( 7) C 12 0.00002 1.83865 95. RY*( 8) C 12 0.00001 2.25862 96. RY*( 9) C 12 0.00001 2.13417 97. RY*( 10) C 12 0.00000 3.79731 98. RY*( 1) H 13 0.00050 0.47669 99. RY*( 2) H 13 0.00006 2.17354 100. RY*( 3) H 13 0.00005 2.16354 101. RY*( 4) H 13 0.00000 2.78922 102. RY*( 1) H 14 0.00105 0.52369 103. RY*( 2) H 14 0.00007 2.19407 104. RY*( 3) H 14 0.00005 2.18583 105. RY*( 4) H 14 0.00001 2.75637 106. RY*( 1) H 15 0.00051 0.48205 107. RY*( 2) H 15 0.00006 2.18104 108. RY*( 3) H 15 0.00005 2.16630 109. RY*( 4) H 15 0.00000 2.78150 110. RY*( 1) N 16 0.00128 1.23602 111. RY*( 2) N 16 0.00087 1.22365 112. RY*( 3) N 16 0.00068 1.71541 113. RY*( 4) N 16 0.00065 1.77926 114. RY*( 5) N 16 0.00058 2.04204 115. RY*( 6) N 16 0.00055 2.10993 116. RY*( 7) N 16 0.00042 1.94872 117. RY*( 8) N 16 0.00029 0.96191 118. RY*( 9) N 16 0.00020 0.84693 119. RY*( 10) N 16 0.00001 3.81429 120. RY*( 1) O 17 0.00185 1.01101 121. RY*( 2) O 17 0.00125 0.92556 122. RY*( 3) O 17 0.00015 1.39484 123. RY*( 4) O 17 0.00006 1.01348 124. RY*( 5) O 17 0.00000 3.53814 125. RY*( 6) O 17 0.00001 2.20040 126. RY*( 7) O 17 0.00000 2.09331 127. RY*( 8) O 17 0.00001 1.87003 128. RY*( 9) O 17 0.00001 1.90215 129. RY*( 10) O 17 0.00000 2.12966 130. RY*( 1) H 18 0.00123 1.27878 131. RY*( 2) H 18 0.00081 1.83482 132. RY*( 3) H 18 0.00064 1.84276 133. RY*( 4) H 18 0.00001 2.71616 134. BD*( 1) C 1 - H 2 0.00521 0.27738 135. BD*( 1) C 1 - H 3 0.00514 0.27582 136. BD*( 1) C 1 - H 4 0.00457 0.28029 137. BD*( 1) C 1 - N 16 0.01703 0.07163 138. BD*( 1) C 5 - H 6 0.00504 0.27344 139. BD*( 1) C 5 - H 7 0.00663 0.28330 140. BD*( 1) C 5 - H 8 0.00477 0.28049 141. BD*( 1) C 5 - N 16 0.01906 0.07149 142. BD*( 1) C 9 - H 10 0.02207 0.27801 143. BD*( 1) C 9 - H 11 0.01894 0.26424 144. BD*( 1) C 9 - N 16 0.08996 0.01922 145. BD*( 1) C 9 - O 17 0.00725 0.14642 146. BD*( 1) C 12 - H 13 0.00457 0.28445 147. BD*( 1) C 12 - H 14 0.00645 0.29788 148. BD*( 1) C 12 - H 15 0.00475 0.28337 149. BD*( 1) C 12 - N 16 0.01841 0.07062 150. BD*( 1) O 17 - H 18 0.00587 0.28902 ------------------------------- Total Lewis 49.69154 ( 99.3831%) Valence non-Lewis 0.24571 ( 0.4914%) Rydberg non-Lewis 0.06274 ( 0.1255%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-15-1\SP\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\20 -Nov-2014\0\\# b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=gri d=ultrafine\\[N(CH3)3(CH2OH)]+ 6-31G Energy\\1,1\C,0,1.570877,-0.57085 3,-0.741874\H,0,1.536271,-1.658632,-0.670023\H,0,1.521857,-0.262661,-1 .78708\H,0,2.492708,-0.202052,-0.291626\C,0,0.401133,1.509092,-0.11953 5\H,0,0.345537,1.781067,-1.174883\H,0,-0.4565,1.903615,0.423327\H,0,1. 323586,1.897601,0.312154\C,0,-0.90505,-0.566523,-0.610634\H,0,-0.82899 7,-1.647901,-0.47216\H,0,-0.873539,-0.316496,-1.675378\C,0,0.465187,-0 .38004,1.458785\H,0,1.352567,0.071615,1.902408\H,0,-0.437086,-0.022566 ,1.952196\H,0,0.524204,-1.466706,1.529283\N,0,0.400071,0.009662,0.0021 89\O,0,-2.004646,-0.086725,0.058395\H,0,-2.456823,0.599227,-0.451156\\ Version=ES64L-G09RevD.01\State=1-A\HF=-289.3947072\RMSD=3.617e-09\Dipo le=0.5791025,0.3097529,-0.5241409\Quadrupole=0.9148165,-0.297301,-0.61 75155,-2.1025039,2.2630435,-0.2388648\PG=C01 [X(C4H12N1O1)]\\@ SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 1 minutes 45.4 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 20 18:57:41 2014.