Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86803/Gau-8479.inp" -scrdir="/home/scan-user-1/run/86803/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 8480. 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 28-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6386147.cx1b/rwf ---------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ---------------------- Me3NCH2OH Optimisation ---------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.40109 1.50915 0.1188 H 0.34512 1.78166 1.17398 H 1.32368 1.89748 -0.31275 H -0.45636 1.90338 -0.42454 C 0.46518 -0.38076 -1.4586 H 1.35251 0.07072 -1.90248 H 0.52424 -1.46745 -1.52856 H -0.43711 -0.02354 -1.95215 C 1.57093 -0.57045 0.74215 H 1.52197 -0.26163 1.78716 H 1.53625 -1.65826 0.67094 H 2.49274 -0.20197 0.29163 C -0.90506 -0.56627 0.6109 H -0.82894 -1.64771 0.47293 H -0.87352 -0.31581 1.67554 O -2.00465 -0.08676 -0.05833 H -2.45676 0.59951 0.45084 N 0.40009 0.00967 -0.00219 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401086 1.509151 0.118798 2 1 0 0.345116 1.781661 1.173982 3 1 0 1.323676 1.897483 -0.312747 4 1 0 -0.456362 1.903380 -0.424545 5 6 0 0.465183 -0.380763 -1.458602 6 1 0 1.352509 0.070721 -1.902483 7 1 0 0.524240 -1.467452 -1.528564 8 1 0 -0.437113 -0.023540 -1.952149 9 6 0 1.570927 -0.570453 0.742146 10 1 0 1.521969 -0.261632 1.787157 11 1 0 1.536246 -1.658262 0.670943 12 1 0 2.492744 -0.201970 0.291629 13 6 0 -0.905064 -0.566273 0.610900 14 1 0 -0.828942 -1.647710 0.472929 15 1 0 -0.873518 -0.315808 1.675536 16 8 0 -2.004652 -0.086759 -0.058328 17 1 0 -2.456764 0.599512 0.450841 18 7 0 0.400090 0.009674 -0.002193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091241 0.000000 3 H 1.090049 1.783636 0.000000 4 H 1.088970 1.792336 1.783555 0.000000 5 C 2.462534 3.408957 2.690799 2.671297 0.000000 6 H 2.657040 3.661528 2.421807 2.968998 1.090053 7 H 3.404281 4.229961 3.666074 3.680074 1.090539 8 H 2.709343 3.693687 3.078692 2.459058 1.088730 9 C 2.466139 2.687291 2.695300 3.404544 2.470212 10 H 2.678707 2.436393 3.018393 3.673240 3.415544 11 H 3.409685 3.674902 3.695424 4.225621 2.704467 12 H 2.707921 3.053792 2.477841 3.693593 2.684452 13 C 2.501115 2.718972 3.448261 2.715266 2.488941 14 H 3.406485 3.691946 4.221309 3.681646 2.647778 15 H 2.716343 2.477095 3.698593 3.083691 3.408689 16 O 2.892382 3.245149 3.883261 2.547935 2.854346 17 H 3.017449 3.125850 4.069340 2.543223 3.625560 18 N 1.504350 2.127521 2.124448 2.120852 1.509240 6 7 8 9 10 6 H 0.000000 7 H 1.786566 0.000000 8 H 1.792791 1.785638 0.000000 9 C 2.729995 2.656367 3.404492 0.000000 10 H 3.708452 3.666534 4.228131 1.090786 0.000000 11 H 3.105747 2.428661 3.667025 1.090688 1.787935 12 H 2.487694 2.964718 3.694650 1.090180 1.783975 13 C 3.437948 2.726232 2.661344 2.479471 2.714199 14 H 3.654355 2.422720 2.944904 2.644301 3.029057 15 H 4.231644 3.680526 3.665510 2.628949 2.398697 16 O 3.833567 3.234688 2.459214 3.695874 3.984150 17 H 4.508693 4.132405 3.200241 4.204280 4.284580 18 N 2.126482 2.127703 2.122343 1.503811 2.129317 11 12 13 14 15 11 H 0.000000 12 H 1.783131 0.000000 13 C 2.675077 3.432165 0.000000 14 H 2.373485 3.627207 1.092856 0.000000 15 H 2.935702 3.641411 1.094156 1.795052 0.000000 16 O 3.942007 4.512463 1.373642 2.025117 2.082838 17 H 4.592398 5.016508 1.947420 2.774941 2.200990 18 N 2.127433 2.123753 1.552748 2.117352 2.131382 16 17 18 16 O 0.000000 17 H 0.966760 0.000000 18 N 2.407330 2.952078 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 -0.401086 1.509150 -0.118798 2 1 0 -0.345116 1.781661 -1.173982 3 1 0 -1.323676 1.897483 0.312747 4 1 0 0.456362 1.903380 0.424545 5 6 0 -0.465183 -0.380763 1.458602 6 1 0 -1.352509 0.070721 1.902483 7 1 0 -0.524240 -1.467452 1.528564 8 1 0 0.437113 -0.023540 1.952149 9 6 0 -1.570927 -0.570453 -0.742146 10 1 0 -1.521969 -0.261632 -1.787157 11 1 0 -1.536246 -1.658262 -0.670943 12 1 0 -2.492744 -0.201970 -0.291629 13 6 0 0.905064 -0.566273 -0.610900 14 1 0 0.828942 -1.647710 -0.472929 15 1 0 0.873518 -0.315808 -1.675536 16 8 0 2.004652 -0.086759 0.058328 17 1 0 2.456764 0.599512 -0.450841 18 7 0 -0.400090 0.009674 0.002193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528478 2.6803021 2.6737189 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 284.9050821351 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -289.394712182 A.U. after 12 cycles NFock= 12 Conv=0.52D-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 -- -19.35129 -14.63753 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40420 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52929 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01879 -0.01197 Alpha virt. eigenvalues -- 0.00022 0.00604 0.01063 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29050 0.29677 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33229 0.37271 0.42198 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53799 0.54790 0.56262 0.58442 Alpha virt. eigenvalues -- 0.59619 0.62401 0.64450 0.66459 0.66780 Alpha virt. eigenvalues -- 0.68397 0.69452 0.70825 0.72209 0.73162 Alpha virt. eigenvalues -- 0.74013 0.74217 0.75662 0.77514 0.78095 Alpha virt. eigenvalues -- 0.83373 0.89919 0.99082 1.03816 1.06080 Alpha virt. eigenvalues -- 1.19257 1.26020 1.26823 1.27808 1.30643 Alpha virt. eigenvalues -- 1.31473 1.42939 1.43197 1.55179 1.60223 Alpha virt. eigenvalues -- 1.60797 1.62963 1.63727 1.64975 1.65623 Alpha virt. eigenvalues -- 1.68970 1.69919 1.72329 1.82401 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86328 1.87875 1.89288 Alpha virt. eigenvalues -- 1.90826 1.91288 1.91722 1.93149 1.93501 Alpha virt. eigenvalues -- 2.05323 2.11109 2.11932 2.14373 2.20433 Alpha virt. eigenvalues -- 2.22421 2.23116 2.27104 2.39914 2.40659 Alpha virt. eigenvalues -- 2.41754 2.44844 2.45107 2.46127 2.47686 Alpha virt. eigenvalues -- 2.48938 2.50536 2.53002 2.63701 2.66908 Alpha virt. eigenvalues -- 2.68468 2.70200 2.73456 2.74438 2.74780 Alpha virt. eigenvalues -- 2.76838 2.81848 2.97622 3.03967 3.04954 Alpha virt. eigenvalues -- 3.06833 3.21018 3.22187 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28286 3.31122 3.33349 3.79755 Alpha virt. eigenvalues -- 3.98780 4.31199 4.33469 4.34012 4.34739 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.35129 -14.63753 -10.47074 -10.41272 -10.41094 1 1 C 1S 0.00001 0.00000 -0.00018 -0.00275 0.99298 2 2S -0.00002 0.00000 -0.00045 -0.00055 0.04990 3 2PX 0.00003 0.00000 -0.00014 0.00010 0.00000 4 2PY -0.00005 -0.00027 0.00008 0.00006 -0.00087 5 2PZ 0.00001 0.00002 0.00007 0.00007 0.00003 6 3S 0.00021 -0.00023 0.00174 0.00165 -0.01582 7 3PX -0.00001 -0.00005 0.00122 -0.00103 -0.00002 8 3PY -0.00003 0.00009 -0.00083 -0.00075 0.00126 9 3PZ 0.00004 0.00000 -0.00056 -0.00072 -0.00012 10 4XX 0.00005 0.00001 -0.00012 -0.00008 -0.00882 11 4YY 0.00004 0.00026 -0.00007 -0.00002 -0.00896 12 4ZZ 0.00003 0.00002 -0.00017 -0.00011 -0.00881 13 4XY -0.00002 0.00001 -0.00008 0.00009 0.00000 14 4XZ 0.00000 0.00000 -0.00002 0.00003 0.00000 15 4YZ 0.00000 -0.00002 0.00002 0.00005 0.00001 16 2 H 1S -0.00003 -0.00001 -0.00017 -0.00015 -0.00006 17 2S 0.00006 -0.00004 -0.00045 -0.00050 0.00247 18 3PX 0.00001 0.00000 -0.00008 0.00007 0.00001 19 3PY -0.00001 0.00005 0.00005 0.00005 -0.00002 20 3PZ 0.00000 -0.00002 0.00002 0.00002 -0.00019 21 3 H 1S -0.00003 -0.00002 0.00006 -0.00015 -0.00005 22 2S -0.00003 -0.00005 0.00065 -0.00039 0.00248 23 3PX -0.00001 -0.00001 0.00003 0.00006 -0.00015 24 3PY 0.00000 0.00005 -0.00001 0.00004 -0.00001 25 3PZ 0.00001 0.00000 -0.00002 0.00005 0.00008 26 4 H 1S 0.00002 -0.00002 -0.00016 0.00004 -0.00006 27 2S -0.00010 -0.00001 -0.00040 0.00060 0.00253 28 3PX 0.00001 0.00001 -0.00006 -0.00002 0.00014 29 3PY 0.00002 0.00005 0.00004 0.00000 0.00000 30 3PZ 0.00001 0.00000 0.00004 -0.00001 0.00009 31 5 C 1S -0.00001 0.00000 -0.00017 -0.00064 -0.00075 32 2S -0.00005 -0.00001 -0.00046 -0.00044 -0.00042 33 2PX 0.00005 0.00001 -0.00013 0.00010 0.00000 34 2PY 0.00000 0.00007 0.00008 0.00005 -0.00014 35 2PZ -0.00001 -0.00026 0.00009 0.00008 0.00001 36 3S 0.00028 -0.00025 0.00171 0.00155 0.00153 37 3PX 0.00015 -0.00006 0.00121 -0.00104 0.00005 38 3PY 0.00019 -0.00001 -0.00060 -0.00047 0.00141 39 3PZ 0.00028 0.00009 -0.00086 -0.00088 -0.00021 40 4XX 0.00005 0.00001 -0.00010 -0.00011 -0.00013 41 4YY 0.00001 0.00003 -0.00017 -0.00014 -0.00002 42 4ZZ -0.00003 0.00025 -0.00007 -0.00002 -0.00009 43 4XY 0.00000 0.00000 -0.00001 0.00001 0.00000 44 4XZ -0.00002 0.00000 -0.00009 0.00009 0.00000 45 4YZ 0.00000 -0.00007 0.00000 0.00002 -0.00010 46 6 H 1S -0.00004 -0.00002 0.00006 -0.00013 -0.00015 47 2S -0.00007 -0.00005 0.00067 -0.00041 -0.00045 48 3PX -0.00002 -0.00001 0.00003 0.00006 -0.00002 49 3PY 0.00000 0.00000 -0.00001 0.00004 -0.00007 50 3PZ 0.00000 0.00005 -0.00001 0.00006 0.00001 51 7 H 1S -0.00001 -0.00001 -0.00017 -0.00017 0.00006 52 2S 0.00014 -0.00003 -0.00055 -0.00043 0.00057 53 3PX 0.00001 0.00000 -0.00009 0.00006 0.00000 54 3PY 0.00001 -0.00003 0.00001 0.00001 0.00002 55 3PZ -0.00002 0.00005 0.00006 0.00004 0.00000 56 8 H 1S 0.00008 -0.00002 -0.00016 0.00004 -0.00013 57 2S -0.00063 0.00000 -0.00036 0.00062 -0.00052 58 3PX 0.00002 0.00001 -0.00005 -0.00002 0.00002 59 3PY 0.00002 -0.00001 0.00004 -0.00001 -0.00009 60 3PZ 0.00006 0.00005 0.00003 0.00000 0.00003 61 9 C 1S 0.00001 -0.00001 -0.00014 0.99299 0.00259 62 2S 0.00007 -0.00002 -0.00035 0.04990 -0.00028 63 2PX 0.00000 0.00022 -0.00011 0.00071 0.00000 64 2PY -0.00001 0.00011 0.00004 0.00033 -0.00013 65 2PZ -0.00004 0.00014 0.00004 0.00041 0.00001 66 3S -0.00044 -0.00008 0.00137 -0.01581 0.00157 67 3PX -0.00036 -0.00002 0.00102 -0.00111 0.00019 68 3PY 0.00006 0.00000 -0.00038 -0.00044 0.00140 69 3PZ 0.00003 -0.00001 -0.00045 -0.00056 -0.00004 70 4XX -0.00002 0.00016 0.00001 -0.00891 -0.00014 71 4YY 0.00003 0.00005 -0.00012 -0.00883 -0.00004 72 4ZZ 0.00001 0.00007 -0.00013 -0.00884 -0.00017 73 4XY 0.00000 0.00009 -0.00002 -0.00005 0.00008 74 4XZ -0.00002 0.00011 -0.00002 -0.00007 0.00002 75 4YZ 0.00001 0.00006 0.00001 -0.00003 0.00003 76 10 H 1S 0.00005 -0.00003 -0.00011 -0.00005 -0.00016 77 2S 0.00002 -0.00004 -0.00049 0.00250 -0.00043 78 3PX 0.00001 -0.00004 -0.00007 0.00007 0.00000 79 3PY -0.00001 -0.00001 0.00003 0.00008 -0.00008 80 3PZ 0.00000 -0.00004 0.00001 -0.00015 -0.00001 81 11 H 1S 0.00004 -0.00003 -0.00011 -0.00004 0.00004 82 2S 0.00005 -0.00003 -0.00047 0.00248 0.00056 83 3PX 0.00001 -0.00004 -0.00006 0.00006 -0.00001 84 3PY 0.00000 -0.00004 0.00000 -0.00016 0.00002 85 3PZ -0.00001 -0.00002 0.00003 0.00004 0.00000 86 12 H 1S -0.00001 -0.00003 0.00004 -0.00006 -0.00014 87 2S -0.00011 -0.00004 0.00049 0.00239 -0.00040 88 3PX 0.00000 -0.00005 0.00002 -0.00010 -0.00002 89 3PY 0.00000 -0.00001 0.00000 0.00009 -0.00009 90 3PZ 0.00001 -0.00002 0.00000 0.00011 0.00001 91 13 C 1S 0.00000 -0.00002 0.99312 0.00000 0.00000 92 2S 0.00032 -0.00012 0.04924 -0.00033 -0.00045 93 2PX 0.00029 -0.00017 -0.00012 0.00006 0.00004 94 2PY 0.00006 0.00009 0.00065 0.00002 -0.00014 95 2PZ 0.00021 0.00010 0.00069 0.00003 0.00004 96 3S -0.00186 0.00013 -0.01612 0.00088 0.00204 97 3PX -0.00092 0.00007 0.00156 -0.00163 -0.00001 98 3PY -0.00002 0.00006 -0.00066 -0.00057 0.00165 99 3PZ -0.00091 0.00011 -0.00114 -0.00081 0.00001 100 4XX 0.00007 0.00022 -0.00864 -0.00003 -0.00010 101 4YY 0.00001 0.00004 -0.00864 -0.00014 -0.00007 102 4ZZ 0.00008 0.00005 -0.00860 -0.00015 -0.00015 103 4XY 0.00002 -0.00010 0.00019 -0.00001 -0.00007 104 4XZ 0.00006 -0.00010 0.00020 -0.00002 0.00002 105 4YZ 0.00001 0.00006 -0.00004 -0.00002 0.00005 106 14 H 1S 0.00011 -0.00003 0.00007 -0.00012 0.00007 107 2S 0.00018 -0.00005 0.00267 -0.00037 0.00056 108 3PX -0.00004 0.00004 -0.00008 0.00009 0.00000 109 3PY -0.00005 -0.00003 -0.00007 0.00002 0.00003 110 3PZ 0.00001 -0.00003 0.00008 0.00006 -0.00002 111 15 H 1S -0.00006 -0.00002 -0.00001 -0.00014 -0.00019 112 2S -0.00008 -0.00003 0.00238 -0.00038 -0.00053 113 3PX 0.00001 0.00004 -0.00007 0.00008 -0.00001 114 3PY 0.00000 -0.00002 0.00008 0.00005 -0.00010 115 3PZ -0.00005 -0.00003 -0.00010 0.00003 -0.00003 116 16 O 1S 0.99276 0.00002 -0.00015 -0.00005 0.00001 117 2S 0.02595 0.00010 -0.00033 -0.00025 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-0.00350 -0.02386 -0.00089 0.00020 0.00034 143 3PY -0.00017 -0.00026 0.00112 0.00002 0.00000 144 3PZ -0.00012 0.00042 0.00002 0.00163 0.00000 145 4XX 0.00000 0.00079 0.00002 0.00000 0.00001 146 4YY -0.00001 -0.00002 0.00000 0.00000 0.00000 147 4ZZ 0.00001 -0.00003 0.00000 0.00000 0.00000 148 4XY 0.00000 -0.00001 -0.00001 0.00000 0.00000 149 4XZ 0.00000 0.00001 0.00000 -0.00002 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 4YY 0.00065 127 4ZZ 0.00000 0.00308 128 4XY 0.00000 0.00000 0.00067 129 4XZ 0.00000 0.00000 0.00000 0.00133 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00130 131 17 H 1S 0.00145 0.00221 0.00013 0.00038 0.00302 132 2S 0.00148 0.00206 0.00000 0.00005 0.00030 133 3PX 0.00002 0.00003 0.00003 0.00004 0.00018 134 3PY -0.00001 0.00024 0.00005 0.00006 0.00001 135 3PZ 0.00006 0.00004 0.00000 -0.00001 -0.00002 136 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S -0.00005 0.00016 -0.00001 -0.00001 0.00000 142 3PX -0.00007 0.00012 -0.00002 -0.00001 0.00000 143 3PY 0.00000 0.00001 0.00003 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.20486 132 2S 0.05972 0.04941 133 3PX 0.00000 0.00000 0.00096 134 3PY 0.00000 0.00000 0.00000 0.00136 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00099 136 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00005 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00018 0.00000 0.00000 0.00000 139 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00006 0.00023 -0.00002 0.00001 0.00000 142 3PX 0.00008 0.00050 -0.00005 0.00001 0.00000 143 3PY -0.00008 -0.00030 0.00000 0.00000 0.00000 144 3PZ -0.00002 -0.00013 -0.00001 0.00000 0.00000 145 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 18 N 1S 2.06086 137 2S -0.02675 0.40175 138 2PX 0.00000 0.00000 0.53615 139 2PY 0.00000 0.00000 0.00000 0.52579 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.52942 141 3S -0.04093 0.40359 0.00000 0.00000 0.00000 142 3PX 0.00000 0.00000 0.16636 0.00000 0.00000 143 3PY 0.00000 0.00000 0.00000 0.16005 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.16481 145 4XX -0.00068 -0.00467 0.00000 0.00000 0.00000 146 4YY -0.00068 -0.00463 0.00000 0.00000 0.00000 147 4ZZ -0.00068 -0.00463 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 3S 0.73091 142 3PX 0.00000 0.19751 143 3PY 0.00000 0.00000 0.18859 144 3PZ 0.00000 0.00000 0.00000 0.20168 145 4XX -0.00646 0.00000 0.00000 0.00000 0.00136 146 4YY -0.00670 0.00000 0.00000 0.00000 -0.00010 147 4ZZ -0.00643 0.00000 0.00000 0.00000 -0.00007 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 4YY 0.00157 147 4ZZ -0.00016 0.00148 148 4XY 0.00000 0.00000 0.00106 149 4XZ 0.00000 0.00000 0.00000 0.00116 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00102 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69351 3 2PX 0.76700 4 2PY 0.56686 5 2PZ 0.76081 6 3S 0.60597 7 3PX 0.36040 8 3PY 0.11928 9 3PZ 0.34302 10 4XX -0.00845 11 4YY -0.00104 12 4ZZ -0.00780 13 4XY 0.00620 14 4XZ 0.00561 15 4YZ 0.00516 16 2 H 1S 0.52685 17 2S 0.29059 18 3PX 0.00232 19 3PY 0.00205 20 3PZ 0.00746 21 3 H 1S 0.52475 22 2S 0.27898 23 3PX 0.00624 24 3PY 0.00250 25 3PZ 0.00313 26 4 H 1S 0.52467 27 2S 0.28120 28 3PX 0.00588 29 3PY 0.00248 30 3PZ 0.00368 31 5 C 1S 1.99208 32 2S 0.69437 33 2PX 0.77103 34 2PY 0.74968 35 2PZ 0.57219 36 3S 0.60792 37 3PX 0.35290 38 3PY 0.33198 39 3PZ 0.13132 40 4XX -0.00828 41 4YY -0.00689 42 4ZZ -0.00266 43 4XY 0.00425 44 4XZ 0.00745 45 4YZ 0.00546 46 6 H 1S 0.52614 47 2S 0.28513 48 3PX 0.00597 49 3PY 0.00305 50 3PZ 0.00285 51 7 H 1S 0.52651 52 2S 0.28606 53 3PX 0.00235 54 3PY 0.00799 55 3PZ 0.00154 56 8 H 1S 0.52186 57 2S 0.26506 58 3PX 0.00658 59 3PY 0.00267 60 3PZ 0.00296 61 9 C 1S 1.99207 62 2S 0.69367 63 2PX 0.64386 64 2PY 0.73559 65 2PZ 0.71564 66 3S 0.60572 67 3PX 0.20786 68 3PY 0.31518 69 3PZ 0.29033 70 4XX -0.00577 71 4YY -0.00675 72 4ZZ -0.00742 73 4XY 0.00633 74 4XZ 0.00900 75 4YZ 0.00425 76 10 H 1S 0.52618 77 2S 0.28457 78 3PX 0.00175 79 3PY 0.00247 80 3PZ 0.00767 81 11 H 1S 0.52562 82 2S 0.28174 83 3PX 0.00177 84 3PY 0.00810 85 3PZ 0.00205 86 12 H 1S 0.52452 87 2S 0.27957 88 3PX 0.00647 89 3PY 0.00264 90 3PZ 0.00280 91 13 C 1S 1.99218 92 2S 0.70328 93 2PX 0.56217 94 2PY 0.73508 95 2PZ 0.71036 96 3S 0.48661 97 3PX 0.09297 98 3PY 0.28115 99 3PZ 0.21857 100 4XX 0.00598 101 4YY -0.00311 102 4ZZ -0.00249 103 4XY 0.01439 104 4XZ 0.01649 105 4YZ 0.00624 106 14 H 1S 0.53482 107 2S 0.27940 108 3PX 0.00105 109 3PY 0.00820 110 3PZ 0.00182 111 15 H 1S 0.53552 112 2S 0.29272 113 3PX 0.00128 114 3PY 0.00209 115 3PZ 0.00806 116 16 O 1S 1.99240 117 2S 0.89614 118 2PX 0.92165 119 2PY 0.99819 120 2PZ 1.01382 121 3S 0.97697 122 3PX 0.50596 123 3PY 0.57495 124 3PZ 0.60562 125 4XX 0.00322 126 4YY -0.00688 127 4ZZ -0.00988 128 4XY 0.00272 129 4XZ 0.00747 130 4YZ 0.00592 131 17 H 1S 0.48413 132 2S 0.12164 133 3PX 0.01145 134 3PY 0.01635 135 3PZ 0.01202 136 18 N 1S 1.99181 137 2S 0.78157 138 2PX 0.82651 139 2PY 0.81907 140 2PZ 0.82318 141 3S 0.89037 142 3PX 0.41246 143 3PY 0.41520 144 3PZ 0.42259 145 4XX -0.00364 146 4YY -0.00226 147 4ZZ -0.00287 148 4XY 0.00954 149 4XZ 0.01029 150 4YZ 0.00914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942841 0.387537 0.392158 0.386634 -0.046625 -0.003239 2 H 0.387537 0.514751 -0.023185 -0.023881 0.003937 0.000049 3 H 0.392158 -0.023185 0.493675 -0.021882 -0.003366 0.003396 4 H 0.386634 -0.023881 -0.021882 0.498281 -0.002800 -0.000539 5 C -0.046625 0.003937 -0.003366 -0.002800 4.938313 0.391119 6 H -0.003239 0.000049 0.003396 -0.000539 0.391119 0.505064 7 H 0.003875 -0.000202 0.000018 0.000042 0.389066 -0.024009 8 H -0.003007 0.000014 -0.000307 0.003212 0.389125 -0.022300 9 C -0.042115 -0.003162 -0.002642 0.004100 -0.043566 -0.003289 10 H -0.003090 0.003267 -0.000388 0.000036 0.003940 -0.000009 11 H 0.004072 0.000004 0.000011 -0.000187 -0.003422 -0.000320 12 H -0.003454 -0.000342 0.002948 -0.000054 -0.002436 0.003097 13 C -0.033152 -0.002092 0.003679 -0.003737 -0.039807 0.003543 14 H 0.004593 -0.000034 -0.000144 0.000225 -0.004801 -0.000042 15 H -0.005391 0.003612 -0.000040 0.000187 0.004341 -0.000158 16 O -0.000085 -0.000482 0.000204 0.010586 -0.004473 0.000073 17 H 0.001971 -0.000044 -0.000018 0.000198 0.000025 -0.000005 18 N 0.225065 -0.030475 -0.028514 -0.032507 0.234240 -0.029294 7 8 9 10 11 12 1 C 0.003875 -0.003007 -0.042115 -0.003090 0.004072 -0.003454 2 H -0.000202 0.000014 -0.003162 0.003267 0.000004 -0.000342 3 H 0.000018 -0.000307 -0.002642 -0.000388 0.000011 0.002948 4 H 0.000042 0.003212 0.004100 0.000036 -0.000187 -0.000054 5 C 0.389066 0.389125 -0.043566 0.003940 -0.003422 -0.002436 6 H -0.024009 -0.022300 -0.003289 -0.000009 -0.000320 0.003097 7 H 0.506172 -0.021556 -0.002716 0.000042 0.003255 -0.000519 8 H -0.021556 0.473994 0.003707 -0.000182 0.000017 0.000007 9 C -0.002716 0.003707 4.920458 0.389135 0.389732 0.391296 10 H 0.000042 -0.000182 0.389135 0.506252 -0.023641 -0.023206 11 H 0.003255 0.000017 0.389732 -0.023641 0.501417 -0.023139 12 H -0.000519 0.000007 0.391296 -0.023206 -0.023139 0.496935 13 C -0.002218 -0.005795 -0.035589 -0.003344 -0.002556 0.002799 14 H 0.003717 -0.000241 -0.000502 -0.000398 0.004629 -0.000247 15 H -0.000023 0.000336 0.000323 0.003942 -0.000733 -0.000068 16 O -0.000240 0.011013 0.002112 0.000026 0.000045 -0.000081 17 H 0.000003 -0.000288 -0.000083 -0.000013 0.000004 0.000003 18 N -0.030271 -0.028624 0.232378 -0.029722 -0.029921 -0.027541 13 14 15 16 17 18 1 C -0.033152 0.004593 -0.005391 -0.000085 0.001971 0.225065 2 H -0.002092 -0.000034 0.003612 -0.000482 -0.000044 -0.030475 3 H 0.003679 -0.000144 -0.000040 0.000204 -0.000018 -0.028514 4 H -0.003737 0.000225 0.000187 0.010586 0.000198 -0.032507 5 C -0.039807 -0.004801 0.004341 -0.004473 0.000025 0.234240 6 H 0.003543 -0.000042 -0.000158 0.000073 -0.000005 -0.029294 7 H -0.002218 0.003717 -0.000023 -0.000240 0.000003 -0.030271 8 H -0.005795 -0.000241 0.000336 0.011013 -0.000288 -0.028624 9 C -0.035589 -0.000502 0.000323 0.002112 -0.000083 0.232378 10 H -0.003344 -0.000398 0.003942 0.000026 -0.000013 -0.029722 11 H -0.002556 0.004629 -0.000733 0.000045 0.000004 -0.029921 12 H 0.002799 -0.000247 -0.000068 -0.000081 0.000003 -0.027541 13 C 4.733978 0.402647 0.386345 0.274772 -0.025486 0.165875 14 H 0.402647 0.530546 -0.033451 -0.037691 0.005453 -0.048967 15 H 0.386345 -0.033451 0.556302 -0.025109 -0.011227 -0.039508 16 O 0.274772 -0.037691 -0.025109 8.022587 0.297591 -0.062582 17 H -0.025486 0.005453 -0.011227 0.297591 0.377015 0.000484 18 N 0.165875 -0.048967 -0.039508 -0.062582 0.000484 6.962835 Mulliken charges: 1 1 C -0.208589 2 H 0.170731 3 H 0.184397 4 H 0.182085 5 C -0.202807 6 H 0.176864 7 H 0.175563 8 H 0.200875 9 C -0.199577 10 H 0.177353 11 H 0.180734 12 H 0.184001 13 C 0.180139 14 H 0.174710 15 H 0.160323 16 O -0.488267 17 H 0.354417 18 N -0.402951 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328623 5 C 0.350495 9 C 0.342511 13 C 0.515172 16 O -0.133850 18 N -0.402951 Electronic spatial extent (au): = 608.4844 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4719 Y= 0.7881 Z= -1.3317 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4178 YY= -30.0472 ZZ= -30.4791 XY= 2.8296 XZ= -3.0421 YZ= -0.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2302 YY= -0.3992 ZZ= -0.8311 XY= 2.8296 XZ= -3.0421 YZ= -0.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8217 YYY= 1.2218 ZZZ= 0.5297 XYY= 1.6878 XXY= 7.7562 XXZ= -7.8366 XZZ= 0.7809 YZZ= -0.3527 YYZ= -0.6177 XYZ= -1.4769 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2894 YYYY= -175.1761 ZZZZ= -176.0182 XXXY= 22.9165 XXXZ= -16.2124 YYYX= 1.3378 YYYZ= -0.9418 ZZZX= -1.9343 ZZZY= -3.3398 XXYY= -82.0811 XXZZ= -82.6878 YYZZ= -62.6004 XXYZ= 1.0195 YYXZ= -1.2741 ZZXY= 1.5991 N-N= 2.849050821351D+02 E-N=-1.231896284925D+03 KE= 2.866401993554D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.351289 29.027823 2 O -14.637525 21.960083 3 O -10.470736 15.888912 4 O -10.412724 15.883936 5 O -10.410939 15.883879 6 O -10.404203 15.883934 7 O -1.244046 2.354061 8 O -1.175407 1.984417 9 O -0.924913 1.422274 10 O -0.919502 1.421129 11 O -0.903888 1.626820 12 O -0.803288 1.580113 13 O -0.734588 1.536228 14 O -0.708025 1.244303 15 O -0.697222 1.266486 16 O -0.669457 1.337241 17 O -0.635627 1.333467 18 O -0.603444 1.141993 19 O -0.594831 1.252828 20 O -0.583686 1.358618 21 O -0.577590 1.185320 22 O -0.574779 1.227083 23 O -0.572419 1.230946 24 O -0.529293 2.014024 25 O -0.487626 2.274180 26 V -0.124593 1.110286 27 V -0.097229 1.335621 28 V -0.068001 1.404300 29 V -0.064431 1.357422 30 V -0.061561 1.746738 31 V -0.050457 1.449762 32 V -0.028781 1.350059 33 V -0.025051 1.388390 34 V -0.018785 1.511886 35 V -0.011968 1.090983 36 V 0.000221 1.312321 37 V 0.006035 1.112103 38 V 0.010634 1.308708 39 V 0.023067 1.305806 40 V 0.037360 1.154808 41 V 0.046710 1.134448 42 V 0.074871 1.979439 43 V 0.290504 1.712186 44 V 0.296773 1.832661 45 V 0.300730 1.836786 46 V 0.313368 1.716640 47 V 0.332288 2.453617 48 V 0.372714 2.480453 49 V 0.421979 1.880019 50 V 0.430422 1.804075 51 V 0.464836 1.872762 52 V 0.537987 2.608778 53 V 0.547895 2.596699 54 V 0.562624 2.770593 55 V 0.584421 2.220526 56 V 0.596192 2.353866 57 V 0.624005 2.256424 58 V 0.644495 2.400582 59 V 0.664595 2.331044 60 V 0.667804 2.386375 61 V 0.683967 2.185431 62 V 0.694521 2.309065 63 V 0.708246 2.312380 64 V 0.722089 2.207968 65 V 0.731617 2.517742 66 V 0.740130 2.493012 67 V 0.742170 2.439749 68 V 0.756620 2.544482 69 V 0.775135 2.530900 70 V 0.780951 2.531536 71 V 0.833734 2.829752 72 V 0.899190 3.144121 73 V 0.990821 2.654016 74 V 1.038163 2.401608 75 V 1.060799 2.419615 76 V 1.192567 2.555488 77 V 1.260198 2.474412 78 V 1.268233 2.488017 79 V 1.278081 2.570788 80 V 1.306430 2.569950 81 V 1.314732 2.586208 82 V 1.429385 2.723901 83 V 1.431974 2.726800 84 V 1.551793 3.181469 85 V 1.602225 3.023353 86 V 1.607970 3.089465 87 V 1.629632 3.177745 88 V 1.637275 3.129496 89 V 1.649746 3.207898 90 V 1.656235 2.979641 91 V 1.689704 3.239721 92 V 1.699195 3.456847 93 V 1.723293 3.259582 94 V 1.824013 2.908360 95 V 1.825235 3.008811 96 V 1.836833 2.911495 97 V 1.857748 3.312267 98 V 1.863284 3.238963 99 V 1.878749 3.248339 100 V 1.892877 3.427045 101 V 1.908257 3.285230 102 V 1.912882 3.223130 103 V 1.917220 3.301450 104 V 1.931487 3.177041 105 V 1.935015 3.318162 106 V 2.053228 3.507275 107 V 2.111093 3.442093 108 V 2.119323 3.458679 109 V 2.143726 3.477008 110 V 2.204330 3.393145 111 V 2.224210 3.407193 112 V 2.231159 3.433860 113 V 2.271039 3.528763 114 V 2.399137 3.662533 115 V 2.406586 3.749763 116 V 2.417541 3.647187 117 V 2.448438 3.593952 118 V 2.451070 3.622937 119 V 2.461271 3.715235 120 V 2.476861 3.640549 121 V 2.489378 3.754517 122 V 2.505363 3.879167 123 V 2.530024 3.877346 124 V 2.637008 4.286727 125 V 2.669076 3.798150 126 V 2.684676 3.958205 127 V 2.702000 3.959843 128 V 2.734556 4.104672 129 V 2.744383 4.158831 130 V 2.747802 4.175853 131 V 2.768377 4.278146 132 V 2.818477 4.288226 133 V 2.976225 4.922312 134 V 3.039666 4.970679 135 V 3.049536 4.958343 136 V 3.068328 5.016049 137 V 3.210183 5.058765 138 V 3.221872 5.097073 139 V 3.223534 5.208031 140 V 3.238828 5.190728 141 V 3.255859 5.142569 142 V 3.282861 5.637219 143 V 3.311223 5.197408 144 V 3.333491 5.347004 145 V 3.797550 9.892329 146 V 3.987800 10.414453 147 V 4.311986 10.166160 148 V 4.334688 10.116020 149 V 4.340120 10.137247 150 V 4.347387 10.183591 Total kinetic energy from orbitals= 2.866401993554D+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: Me3NCH2OH Optimisation 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 -10.28744 2 C 1 S Val( 2S) 1.11197 -0.47223 3 C 1 S Ryd( 3S) 0.00128 1.10860 4 C 1 S Ryd( 4S) 0.00002 4.13894 5 C 1 px Val( 2p) 1.29135 -0.30019 6 C 1 px Ryd( 3p) 0.00357 0.52141 7 C 1 py Val( 2p) 0.79552 -0.26066 8 C 1 py Ryd( 3p) 0.00344 0.39873 9 C 1 pz Val( 2p) 1.28036 -0.29831 10 C 1 pz Ryd( 3p) 0.00314 0.52805 11 C 1 dxy Ryd( 3d) 0.00045 2.04588 12 C 1 dxz Ryd( 3d) 0.00062 2.15883 13 C 1 dyz Ryd( 3d) 0.00038 1.98056 14 C 1 dx2y2 Ryd( 3d) 0.00129 2.13309 15 C 1 dz2 Ryd( 3d) 0.00100 2.22496 16 H 2 S Val( 1S) 0.73692 -0.09746 17 H 2 S Ryd( 2S) 0.00053 0.47596 18 H 2 px Ryd( 2p) 0.00006 2.16945 19 H 2 py Ryd( 2p) 0.00010 2.14506 20 H 2 pz Ryd( 2p) 0.00035 2.78410 21 H 3 S Val( 1S) 0.72688 -0.08818 22 H 3 S Ryd( 2S) 0.00050 0.47607 23 H 3 px Ryd( 2p) 0.00027 2.64456 24 H 3 py Ryd( 2p) 0.00012 2.19507 25 H 3 pz Ryd( 2p) 0.00010 2.27711 26 H 4 S Val( 1S) 0.72710 -0.08703 27 H 4 S Ryd( 2S) 0.00139 0.48943 28 H 4 px Ryd( 2p) 0.00025 2.58339 29 H 4 py Ryd( 2p) 0.00013 2.20102 30 H 4 pz Ryd( 2p) 0.00014 2.33815 31 C 5 S Cor( 1S) 1.99946 -10.28105 32 C 5 S Val( 2S) 1.11564 -0.46697 33 C 5 S Ryd( 3S) 0.00133 1.11953 34 C 5 S Ryd( 4S) 0.00002 4.14321 35 C 5 px Val( 2p) 1.29232 -0.29196 36 C 5 px Ryd( 3p) 0.00333 0.53696 37 C 5 py Val( 2p) 1.25130 -0.28973 38 C 5 py Ryd( 3p) 0.00318 0.52484 39 C 5 pz Val( 2p) 0.81767 -0.25643 40 C 5 pz Ryd( 3p) 0.00343 0.41670 41 C 5 dxy Ryd( 3d) 0.00050 2.08130 42 C 5 dxz Ryd( 3d) 0.00057 2.13946 43 C 5 dyz Ryd( 3d) 0.00047 1.94870 44 C 5 dx2y2 Ryd( 3d) 0.00085 2.29386 45 C 5 dz2 Ryd( 3d) 0.00133 2.11055 46 H 6 S Val( 1S) 0.73254 -0.08632 47 H 6 S Ryd( 2S) 0.00050 0.48130 48 H 6 px Ryd( 2p) 0.00026 2.61503 49 H 6 py Ryd( 2p) 0.00010 2.27823 50 H 6 pz Ryd( 2p) 0.00014 2.23347 51 H 7 S Val( 1S) 0.73334 -0.08689 52 H 7 S Ryd( 2S) 0.00050 0.48621 53 H 7 px Ryd( 2p) 0.00006 2.18257 54 H 7 py Ryd( 2p) 0.00038 2.83590 55 H 7 pz Ryd( 2p) 0.00006 2.11119 56 H 8 S Val( 1S) 0.71597 -0.06910 57 H 8 S Ryd( 2S) 0.00104 0.50177 58 H 8 px Ryd( 2p) 0.00030 2.63805 59 H 8 py Ryd( 2p) 0.00007 2.25287 60 H 8 pz Ryd( 2p) 0.00015 2.27298 61 C 9 S Cor( 1S) 1.99946 -10.28951 62 C 9 S Val( 2S) 1.11158 -0.47377 63 C 9 S Ryd( 3S) 0.00117 1.11091 64 C 9 S Ryd( 4S) 0.00002 4.13710 65 C 9 px Val( 2p) 0.98838 -0.27740 66 C 9 px Ryd( 3p) 0.00304 0.45116 67 C 9 py Val( 2p) 1.21389 -0.29485 68 C 9 py Ryd( 3p) 0.00308 0.50589 69 C 9 pz Val( 2p) 1.16470 -0.29069 70 C 9 pz Ryd( 3p) 0.00308 0.49407 71 C 9 dxy Ryd( 3d) 0.00062 1.99417 72 C 9 dxz Ryd( 3d) 0.00087 2.06674 73 C 9 dyz Ryd( 3d) 0.00047 1.98524 74 C 9 dx2y2 Ryd( 3d) 0.00095 2.24653 75 C 9 dz2 Ryd( 3d) 0.00083 2.24767 76 H 10 S Val( 1S) 0.73251 -0.09408 77 H 10 S Ryd( 2S) 0.00058 0.47720 78 H 10 px Ryd( 2p) 0.00006 2.12766 79 H 10 py Ryd( 2p) 0.00007 2.20468 80 H 10 pz Ryd( 2p) 0.00038 2.77513 81 H 11 S Val( 1S) 0.73010 -0.09189 82 H 11 S Ryd( 2S) 0.00058 0.47973 83 H 11 px Ryd( 2p) 0.00006 2.12312 84 H 11 py Ryd( 2p) 0.00039 2.83039 85 H 11 pz Ryd( 2p) 0.00005 2.15547 86 H 12 S Val( 1S) 0.72511 -0.08819 87 H 12 S Ryd( 2S) 0.00055 0.47396 88 H 12 px Ryd( 2p) 0.00033 2.62537 89 H 12 py Ryd( 2p) 0.00008 2.23356 90 H 12 pz Ryd( 2p) 0.00009 2.25983 91 C 13 S Cor( 1S) 1.99939 -10.36052 92 C 13 S Val( 2S) 1.01814 -0.45914 93 C 13 S Ryd( 3S) 0.00457 1.04921 94 C 13 S Ryd( 4S) 0.00008 4.14403 95 C 13 px Val( 2p) 0.67557 -0.26021 96 C 13 px Ryd( 3p) 0.00604 0.44329 97 C 13 py Val( 2p) 1.12692 -0.30088 98 C 13 py Ryd( 3p) 0.00345 0.54263 99 C 13 pz Val( 2p) 1.06456 -0.28895 100 C 13 pz Ryd( 3p) 0.00471 0.56295 101 C 13 dxy Ryd( 3d) 0.00161 1.95410 102 C 13 dxz Ryd( 3d) 0.00176 2.00692 103 C 13 dyz Ryd( 3d) 0.00088 1.93992 104 C 13 dx2y2 Ryd( 3d) 0.00228 2.17268 105 C 13 dz2 Ryd( 3d) 0.00159 2.26655 106 H 14 S Val( 1S) 0.74922 -0.09726 107 H 14 S Ryd( 2S) 0.00120 0.46590 108 H 14 px Ryd( 2p) 0.00004 2.15524 109 H 14 py Ryd( 2p) 0.00047 2.81674 110 H 14 pz Ryd( 2p) 0.00006 2.24697 111 H 15 S Val( 1S) 0.76102 -0.11531 112 H 15 S Ryd( 2S) 0.00098 0.45766 113 H 15 px Ryd( 2p) 0.00006 2.15290 114 H 15 py Ryd( 2p) 0.00007 2.23022 115 H 15 pz Ryd( 2p) 0.00045 2.79295 116 O 16 S Cor( 1S) 1.99981 -19.16047 117 O 16 S Val( 2S) 1.66983 -1.07333 118 O 16 S Ryd( 3S) 0.00102 1.32591 119 O 16 S Ryd( 4S) 0.00002 3.52347 120 O 16 px Val( 2p) 1.58248 -0.48111 121 O 16 px Ryd( 3p) 0.00198 0.91812 122 O 16 py Val( 2p) 1.70577 -0.47969 123 O 16 py Ryd( 3p) 0.00195 0.95885 124 O 16 pz Val( 2p) 1.75513 -0.49428 125 O 16 pz Ryd( 3p) 0.00132 0.92660 126 O 16 dxy Ryd( 3d) 0.00080 2.19803 127 O 16 dxz Ryd( 3d) 0.00133 2.18979 128 O 16 dyz Ryd( 3d) 0.00152 2.16343 129 O 16 dx2y2 Ryd( 3d) 0.00045 2.00754 130 O 16 dz2 Ryd( 3d) 0.00203 1.87004 131 H 17 S Val( 1S) 0.47551 -0.01571 132 H 17 S Ryd( 2S) 0.00097 0.45391 133 H 17 px Ryd( 2p) 0.00087 2.32536 134 H 17 py Ryd( 2p) 0.00100 2.51105 135 H 17 pz Ryd( 2p) 0.00091 2.40335 136 N 18 S Cor( 1S) 1.99949 -14.46977 137 N 18 S Val( 2S) 1.27220 -0.81622 138 N 18 S Ryd( 3S) 0.00100 1.51661 139 N 18 S Ryd( 4S) 0.00003 3.90280 140 N 18 px Val( 2p) 1.35128 -0.49132 141 N 18 px Ryd( 3p) 0.00048 0.78592 142 N 18 py Val( 2p) 1.34180 -0.48966 143 N 18 py Ryd( 3p) 0.00061 0.80142 144 N 18 pz Val( 2p) 1.34969 -0.48995 145 N 18 pz Ryd( 3p) 0.00060 0.80493 146 N 18 dxy Ryd( 3d) 0.00082 1.89633 147 N 18 dxz Ryd( 3d) 0.00094 1.95953 148 N 18 dyz Ryd( 3d) 0.00078 1.84055 149 N 18 dx2y2 Ryd( 3d) 0.00091 2.09182 150 N 18 dz2 Ryd( 3d) 0.00095 2.08548 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.49384 1.99946 4.47920 0.01518 6.49384 H 2 0.26204 0.00000 0.73692 0.00104 0.73796 H 3 0.27212 0.00000 0.72688 0.00099 0.72788 H 4 0.27099 0.00000 0.72710 0.00190 0.72901 C 5 -0.49141 1.99946 4.47693 0.01501 6.49141 H 6 0.26645 0.00000 0.73254 0.00100 0.73355 H 7 0.26565 0.00000 0.73334 0.00101 0.73435 H 8 0.28246 0.00000 0.71597 0.00156 0.71754 C 9 -0.49214 1.99946 4.47855 0.01414 6.49214 H 10 0.26640 0.00000 0.73251 0.00109 0.73360 H 11 0.26882 0.00000 0.73010 0.00108 0.73118 H 12 0.27385 0.00000 0.72511 0.00105 0.72615 C 13 0.08846 1.99939 3.88520 0.02695 5.91154 H 14 0.24902 0.00000 0.74922 0.00177 0.75098 H 15 0.23743 0.00000 0.76102 0.00156 0.76257 O 16 -0.72546 1.99981 6.71322 0.01243 8.72546 H 17 0.52074 0.00000 0.47551 0.00375 0.47926 N 18 -0.32160 1.99949 5.31497 0.00714 7.32160 ======================================================================= * 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( 0.74) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.72) C 9 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) H 14 1S( 0.75) H 15 1S( 0.76) O 16 [core]2S( 1.67)2p( 5.04)3p( 0.01)3d( 0.01) H 17 1S( 0.48) N 18 [core]2S( 1.27)2p( 4.04) 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 49.69153 0.30847 6 17 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99706 ( 99.976% of 12) Valence Lewis 37.69447 ( 99.196% of 38) ================== ============================ Total Lewis 49.69153 ( 99.383% of 50) ----------------------------------------------------- Valence non-Lewis 0.24573 ( 0.491% of 50) Rydberg non-Lewis 0.06274 ( 0.125% of 50) ================== ============================ Total non-Lewis 0.30847 ( 0.617% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99111) BD ( 1) C 1 - H 2 ( 63.13%) 0.7945* C 1 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 -0.5113 -0.0036 0.0005 -0.0480 0.0027 -0.1976 -0.0241 0.8342 -0.0119 -0.0002 0.0023 0.0054 -0.0002 -0.0224 ( 36.87%) 0.6072* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0005 0.0095 -0.0209 2. (1.99045) BD ( 1) C 1 - H 3 ( 63.61%) 0.7976* C 1 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 0.0029 -0.0004 -0.7303 0.0137 0.2890 0.0205 0.3422 -0.0085 -0.0085 -0.0140 0.0041 0.0141 -0.0052 ( 36.39%) 0.6032* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0180 -0.0115 -0.0082 3. (1.99098) BD ( 1) C 1 - H 4 ( 63.67%) 0.7980* C 1 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 0.5156 0.0034 -0.0004 0.6807 -0.0126 0.2970 0.0201 0.4259 -0.0081 0.0082 0.0163 0.0053 0.0120 -0.0019 ( 36.33%) 0.6027* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 -0.0168 -0.0108 -0.0111 4. (1.98524) BD ( 1) C 1 - N 18 ( 34.06%) 0.5836* C 1 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) 0.0003 0.4556 -0.0237 0.0025 0.0007 -0.0008 -0.8856 -0.0377 0.0678 0.0033 -0.0002 -0.0002 -0.0052 -0.0345 -0.0199 ( 65.94%) 0.8120* N 18 s( 25.47%)p 2.92( 74.49%)d 0.00( 0.03%) 0.0000 0.5047 -0.0036 0.0001 0.0014 -0.0005 0.8600 0.0020 -0.0731 -0.0001 -0.0007 0.0003 -0.0027 -0.0153 -0.0088 5. (1.99049) BD ( 1) C 5 - H 6 ( 63.32%) 0.7958* C 5 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 0.5145 0.0026 -0.0004 -0.7008 0.0109 0.3617 -0.0128 0.3347 0.0201 -0.0150 -0.0098 0.0054 0.0098 -0.0087 ( 36.68%) 0.6056* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0175 -0.0077 -0.0127 6. (1.99083) BD ( 1) C 5 - H 7 ( 63.30%) 0.7956* C 5 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 -0.5120 -0.0033 0.0004 0.0474 0.0007 0.8561 -0.0075 -0.0380 -0.0261 -0.0022 0.0000 -0.0025 0.0195 0.0118 ( 36.70%) 0.6058* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0011 -0.0222 0.0056 7. (1.99057) BD ( 1) C 5 - H 8 ( 64.22%) 0.8014* C 5 s( 26.90%)p 2.71( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0037 -0.0003 0.7102 -0.0135 0.2880 -0.0125 0.3776 0.0170 0.0122 0.0116 0.0053 0.0114 -0.0074 ( 35.78%) 0.5982* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 -0.0187 -0.0058 -0.0124 8. (1.98442) BD ( 1) C 5 - N 18 ( 33.59%) 0.5796* C 5 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 0.0366 -0.0001 0.2282 0.0106 -0.8597 -0.0363 0.0005 -0.0027 -0.0174 -0.0022 0.0365 ( 66.41%) 0.8149* N 18 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 -0.2249 0.0001 0.8328 0.0007 0.0007 -0.0020 -0.0074 -0.0009 0.0157 9. (1.99084) BD ( 1) C 9 - H 10 ( 63.35%) 0.7959* C 9 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 -0.5126 -0.0036 0.0004 -0.0559 0.0227 -0.2503 0.0140 0.8187 -0.0009 -0.0015 0.0056 0.0125 0.0020 -0.0183 ( 36.65%) 0.6054* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0026 0.0046 -0.0224 10. (1.99060) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 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 -0.0634 0.0135 0.0052 -0.0001 0.0049 0.0188 0.0109 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 -0.0028 -0.0228 -0.0004 11. (1.99029) BD ( 1) C 9 - H 12 ( 63.69%) 0.7981* C 9 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 0.2989 -0.0156 0.3649 -0.0193 -0.0122 -0.0148 0.0072 0.0086 -0.0033 ( 36.31%) 0.6025* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0211 -0.0057 -0.0070 12. (1.98454) BD ( 1) C 9 - N 18 ( 34.07%) 0.5837* C 9 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 -0.3416 -0.0153 -0.4366 -0.0200 -0.0208 -0.0265 -0.0135 -0.0163 0.0056 ( 65.93%) 0.8120* N 18 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 0.3323 -0.0002 0.4273 -0.0002 -0.0092 -0.0123 -0.0060 -0.0076 0.0025 13. (1.98441) BD ( 1) C 13 - H 14 ( 62.92%) 0.7932* C 13 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 0.8385 -0.0147 -0.1210 0.0167 -0.0051 0.0013 0.0077 0.0214 0.0092 ( 37.08%) 0.6089* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0046 0.0016 -0.0233 0.0017 14. (1.99024) BD ( 1) C 13 - H 15 ( 62.33%) 0.7895* C 13 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 -0.2163 0.0248 0.8180 -0.0093 0.0006 -0.0025 0.0125 0.0032 -0.0217 ( 37.67%) 0.6137* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0034 0.0010 0.0029 -0.0233 15. (1.99697) BD ( 1) C 13 - O 16 ( 33.90%) 0.5822* C 13 s( 23.71%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0507 0.0000 0.6916 0.0486 0.3347 0.0029 0.4089 0.0230 0.0282 0.0316 0.0156 0.0185 -0.0074 ( 66.10%) 0.8130* O 16 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 -0.2699 -0.0071 -0.4223 -0.0002 0.0058 0.0233 0.0011 0.0135 0.0059 16. (1.98195) BD ( 1) C 13 - N 18 ( 32.72%) 0.5720* C 13 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.18%) 0.0003 0.4501 -0.0135 -0.0006 -0.7171 -0.0206 0.3677 0.0077 0.3815 0.0037 -0.0247 -0.0249 0.0101 0.0185 -0.0102 ( 67.28%) 0.8202* N 18 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 -0.3146 0.0015 -0.3437 0.0026 -0.0092 -0.0105 0.0043 0.0088 -0.0045 17. (1.98889) BD ( 1) O 16 - H 17 ( 76.26%) 0.8733* O 16 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) -0.0002 0.4698 -0.0156 0.0014 0.4311 0.0283 0.6318 0.0164 -0.4383 0.0092 0.0049 -0.0036 -0.0224 -0.0099 0.0100 ( 23.74%) 0.4872* H 17 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 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 9 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 21. (1.99939) CR ( 1) C 13 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 22. (1.99981) CR ( 1) O 16 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 23. (1.99949) CR ( 1) N 18 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 24. (1.97912) LP ( 1) O 16 s( 45.49%)p 1.20( 54.44%)d 0.00( 0.07%) 0.0000 0.6744 0.0111 0.0009 0.2784 0.0037 -0.2497 0.0063 0.6360 -0.0070 0.0111 -0.0136 0.0121 0.0016 -0.0168 25. (1.90253) LP ( 2) O 16 s( 0.14%)p99.99( 99.75%)d 0.87( 0.12%) 0.0001 0.0360 0.0072 -0.0006 -0.5567 0.0087 0.6811 -0.0085 0.4728 -0.0063 -0.0147 0.0096 -0.0155 0.0019 -0.0251 26. (0.00365) RY*( 1) C 1 s( 0.33%)p99.99( 92.97%)d20.34( 6.70%) 0.0000 -0.0032 0.0572 -0.0033 -0.0199 -0.8393 -0.0090 0.1896 0.0114 0.4345 0.2228 0.0414 -0.1142 0.0120 0.0498 27. (0.00306) RY*( 2) C 1 s( 0.01%)p99.99( 90.10%)d99.99( 9.88%) 0.0000 0.0003 0.0113 -0.0019 0.0096 0.4482 0.0010 0.0699 0.0177 0.8336 -0.1453 -0.0404 -0.2596 -0.0161 0.0919 28. (0.00152) RY*( 3) C 1 s( 50.77%)p 0.93( 47.38%)d 0.04( 1.84%) 0.0000 -0.0069 0.7125 0.0046 0.0035 0.1056 -0.0475 0.6681 0.0026 -0.1184 -0.0814 -0.0176 0.0354 -0.0568 -0.0838 29. (0.00035) RY*( 4) C 1 s( 43.47%)p 1.08( 46.98%)d 0.22( 9.54%) 0.0000 0.0139 0.6443 0.1391 -0.0034 -0.0317 0.0316 -0.6791 -0.0023 0.0815 0.1408 0.0293 -0.0515 -0.2500 -0.0980 30. (0.00005) RY*( 5) C 1 s( 3.32%)p 2.50( 8.29%)d26.63( 88.39%) 31. (0.00002) RY*( 6) C 1 s( 1.86%)p 4.25( 7.88%)d48.62( 90.26%) 32. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 0.33%)d99.99( 99.66%) 33. (0.00001) RY*( 8) C 1 s( 2.07%)p 1.67( 3.45%)d45.62( 94.48%) 34. (0.00002) RY*( 9) C 1 s( 15.59%)p 0.05( 0.73%)d 5.37( 83.68%) 35. (0.00000) RY*(10) C 1 s( 82.54%)p 0.03( 2.23%)d 0.18( 15.24%) 36. (0.00053) RY*( 1) H 2 s( 99.85%)p 0.00( 0.15%) 0.0002 0.9993 -0.0007 0.0154 -0.0349 37. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00001) RY*( 4) H 2 s( 0.20%)p99.99( 99.80%) 40. (0.00050) RY*( 1) H 3 s( 99.81%)p 0.00( 0.19%) 0.0003 0.9990 -0.0361 0.0182 0.0163 41. (0.00005) RY*( 2) H 3 s( 0.01%)p 1.00( 99.99%) 42. (0.00006) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00140) RY*( 1) H 4 s( 99.12%)p 0.01( 0.88%) -0.0017 0.9956 -0.0407 0.0841 0.0091 45. (0.00006) RY*( 2) H 4 s( 0.77%)p99.99( 99.23%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.16%)p99.99( 99.84%) 48. (0.00335) RY*( 1) C 5 s( 0.31%)p99.99( 92.26%)d23.68( 7.43%) 0.0000 -0.0024 0.0558 -0.0037 -0.0169 -0.8251 0.0124 0.4482 -0.0033 0.2014 0.0133 0.2307 -0.1147 -0.0742 -0.0473 49. (0.00310) RY*( 2) C 5 s( 0.01%)p99.99( 90.86%)d99.99( 9.13%) 0.0000 -0.0007 0.0122 0.0010 -0.0119 -0.4849 -0.0172 -0.7891 -0.0059 -0.2241 -0.0079 0.1535 0.1974 0.1257 0.1134 50. (0.00162) RY*( 3) C 5 s( 52.43%)p 0.87( 45.67%)d 0.04( 1.90%) 0.0000 -0.0073 0.7241 -0.0001 0.0051 0.0632 0.0115 -0.2108 -0.0448 0.6372 -0.0064 -0.0789 -0.0266 0.0282 0.1059 51. (0.00031) RY*( 4) C 5 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 0.2007 0.0317 -0.6749 0.0275 0.0828 -0.1171 -0.0613 0.2319 52. (0.00004) RY*( 5) C 5 s( 8.51%)p 0.38( 3.27%)d10.37( 88.22%) 53. (0.00002) RY*( 6) C 5 s( 0.74%)p 8.97( 6.65%)d99.99( 92.61%) 54. (0.00002) RY*( 7) C 5 s( 0.02%)p99.99( 6.84%)d99.99( 93.14%) 55. (0.00001) RY*( 8) C 5 s( 2.73%)p 0.81( 2.21%)d34.81( 95.06%) 56. (0.00001) RY*( 9) C 5 s( 0.39%)p 0.89( 0.34%)d99.99( 99.27%) 57. (0.00000) RY*(10) C 5 s( 92.43%)p 0.03( 2.52%)d 0.05( 5.05%) 58. (0.00050) RY*( 1) H 6 s( 99.87%)p 0.00( 0.13%) 0.0002 0.9994 -0.0308 0.0074 0.0172 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. (0.00000) RY*( 4) H 6 s( 0.18%)p99.99( 99.82%) 62. (0.00051) RY*( 1) H 7 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 -0.0010 -0.0334 0.0198 63. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 7 s( 0.01%)p 1.00( 99.99%) 65. (0.00000) RY*( 4) H 7 s( 0.20%)p99.99( 99.80%) 66. (0.00105) RY*( 1) H 8 s( 98.83%)p 0.01( 1.17%) -0.0019 0.9941 -0.0693 0.0048 0.0830 67. (0.00007) RY*( 2) H 8 s( 1.13%)p87.15( 98.87%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00001) RY*( 4) H 8 s( 0.09%)p99.99( 99.91%) 70. (0.00303) RY*( 1) C 9 s( 0.04%)p99.99( 89.74%)d99.99( 10.22%) 0.0000 -0.0002 0.0192 0.0006 0.0015 0.0104 -0.0168 -0.7665 0.0126 0.5561 -0.1500 0.1090 -0.0587 0.1401 0.2117 71. (0.00297) RY*( 2) C 9 s( 0.59%)p99.99( 89.70%)d16.47( 9.71%) 0.0000 0.0009 0.0768 0.0020 0.0184 0.5574 -0.0083 -0.4438 -0.0119 -0.6235 -0.0577 -0.0769 -0.0701 0.2286 -0.1753 72. (0.00116) RY*( 3) C 9 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 0.0182 -0.1793 0.0227 -0.2581 0.0807 0.0904 0.0660 0.0329 -0.0086 73. (0.00027) RY*( 4) C 9 s( 36.61%)p 1.64( 60.06%)d 0.09( 3.32%) 0.0000 0.0154 0.5715 0.1983 -0.0261 0.5883 -0.0135 0.3099 -0.0176 0.3966 0.0902 0.1094 0.0455 0.0955 -0.0439 74. (0.00003) RY*( 5) C 9 s( 0.89%)p10.26( 9.11%)d99.99( 90.00%) 75. (0.00002) RY*( 6) C 9 s( 2.05%)p 1.16( 2.38%)d46.64( 95.57%) 76. (0.00001) RY*( 7) C 9 s( 2.20%)p 0.13( 0.28%)d44.39( 97.53%) 77. (0.00001) RY*( 8) C 9 s( 1.73%)p 1.12( 1.94%)d55.54( 96.33%) 78. (0.00001) RY*( 9) C 9 s( 0.02%)p99.99( 6.83%)d99.99( 93.16%) 79. (0.00000) RY*(10) C 9 s( 95.56%)p 0.03( 2.61%)d 0.02( 1.83%) 80. (0.00058) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0001 0.9989 -0.0299 0.0148 -0.0315 81. (0.00005) RY*( 2) H 10 s( 0.05%)p99.99( 99.95%) 82. (0.00005) RY*( 3) H 10 s( 0.01%)p 1.00( 99.99%) 83. (0.00000) RY*( 4) H 10 s( 0.20%)p99.99( 99.80%) 84. (0.00058) RY*( 1) H 11 s( 99.70%)p 0.00( 0.30%) 0.0001 0.9985 -0.0429 -0.0325 0.0075 85. (0.00005) RY*( 2) H 11 s( 0.12%)p99.99( 99.88%) 86. (0.00005) RY*( 3) H 11 s( 0.01%)p99.99( 99.99%) 87. (0.00000) RY*( 4) H 11 s( 0.22%)p99.99( 99.78%) 88. (0.00055) RY*( 1) H 12 s( 99.73%)p 0.00( 0.27%) 0.0004 0.9986 -0.0367 0.0217 0.0297 89. (0.00005) RY*( 2) H 12 s( 0.02%)p99.99( 99.98%) 90. (0.00005) RY*( 3) H 12 s( 0.05%)p99.99( 99.95%) 91. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 92. (0.00541) RY*( 1) C 13 s( 2.24%)p33.42( 74.79%)d10.26( 22.97%) 0.0000 -0.0277 0.1315 0.0658 -0.0463 0.6736 0.0044 -0.2946 0.0172 0.4528 0.2091 0.0238 0.1592 -0.3337 0.2207 93. (0.00513) RY*( 2) C 13 s( 31.44%)p 1.61( 50.65%)d 0.57( 17.92%) 0.0000 0.0113 0.5604 -0.0152 0.0094 0.0978 0.0433 0.0196 0.0259 -0.7028 0.1193 0.1327 0.1410 -0.3457 0.0891 94. (0.00280) RY*( 3) C 13 s( 5.81%)p14.27( 82.86%)d 1.95( 11.33%) 0.0000 0.0171 0.2373 -0.0383 0.0149 -0.4119 -0.0186 -0.8090 0.0344 0.0519 0.0776 0.0860 -0.0362 0.2218 0.2223 95. (0.00163) RY*( 4) C 13 s( 12.75%)p 1.30( 16.59%)d 5.54( 70.66%) 0.0000 0.0062 0.3527 -0.0550 0.0130 -0.0503 -0.0032 0.3033 0.0175 0.2664 -0.5557 0.3868 0.0027 0.1195 0.4837 96. (0.00103) RY*( 5) C 13 s( 39.50%)p 0.12( 4.87%)d 1.41( 55.63%) 0.0000 0.0065 0.6236 0.0785 0.0397 0.0923 0.0122 0.0577 0.0142 0.1868 -0.1338 -0.6019 -0.1303 0.2506 -0.3105 97. (0.00064) RY*( 6) C 13 s( 0.91%)p47.06( 42.63%)d62.33( 56.46%) 0.0000 0.0228 0.0677 -0.0629 0.0297 -0.5447 0.0077 0.2130 0.0116 0.2883 0.2137 -0.3430 0.0708 -0.5757 0.2547 98. (0.00011) RY*( 7) C 13 s( 35.50%)p 0.37( 13.23%)d 1.44( 51.27%) 0.0000 0.0053 0.2257 0.5514 -0.0157 -0.2230 -0.0013 0.1244 -0.0101 0.2583 0.2714 0.4801 0.1822 0.0037 -0.4187 99. (0.00002) RY*( 8) C 13 s( 1.34%)p 7.61( 10.19%)d66.13( 88.48%) 100. (0.00001) RY*( 9) C 13 s( 0.77%)p 0.72( 0.56%)d99.99( 98.67%) 101. (0.00000) RY*(10) C 13 s( 69.62%)p 0.06( 4.32%)d 0.37( 26.06%) 102. (0.00124) RY*( 1) H 14 s( 97.63%)p 0.02( 2.37%) -0.0016 0.9881 0.0425 -0.1156 0.0926 103. (0.00006) RY*( 2) H 14 s( 0.22%)p99.99( 99.78%) 104. (0.00003) RY*( 3) H 14 s( 1.48%)p66.74( 98.52%) 105. (0.00001) RY*( 4) H 14 s( 0.73%)p99.99( 99.27%) 106. (0.00100) RY*( 1) H 15 s( 98.27%)p 0.02( 1.73%) -0.0011 0.9913 0.0888 0.0323 -0.0918 107. (0.00008) RY*( 2) H 15 s( 0.18%)p99.99( 99.82%) 108. (0.00004) RY*( 3) H 15 s( 1.12%)p88.08( 98.88%) 109. (0.00001) RY*( 4) H 15 s( 0.49%)p99.99( 99.51%) 110. (0.00185) RY*( 1) O 16 s( 3.04%)p29.33( 89.26%)d 2.53( 7.70%) 0.0000 -0.0007 0.1716 -0.0314 -0.0034 -0.2208 0.0050 0.7555 -0.0021 -0.5225 -0.1673 0.0845 0.0012 0.1305 0.1577 111. (0.00125) RY*( 2) O 16 s( 8.27%)p10.56( 87.33%)d 0.53( 4.40%) 0.0000 -0.0045 0.2874 -0.0098 0.0043 0.6002 -0.0071 -0.3403 -0.0077 -0.6302 0.0270 0.1278 0.0664 -0.1008 0.1110 112. (0.00015) RY*( 3) O 16 s( 74.90%)p 0.26( 19.25%)d 0.08( 5.85%) 0.0000 0.0004 0.8614 0.0833 0.0025 0.1200 0.0000 0.0835 -0.0132 0.4135 -0.0758 0.0226 -0.0384 0.2184 -0.0558 113. (0.00006) RY*( 4) O 16 s( 5.04%)p16.84( 84.94%)d 1.99( 10.02%) 114. (0.00000) RY*( 5) O 16 s( 99.63%)p 0.00( 0.32%)d 0.00( 0.05%) 115. (0.00001) RY*( 6) O 16 s( 1.33%)p 2.07( 2.76%)d71.92( 95.90%) 116. (0.00000) RY*( 7) O 16 s( 2.07%)p 3.18( 6.59%)d44.10( 91.34%) 117. (0.00001) RY*( 8) O 16 s( 0.01%)p99.99( 4.38%)d99.99( 95.61%) 118. (0.00001) RY*( 9) O 16 s( 5.65%)p 0.82( 4.61%)d15.87( 89.73%) 119. (0.00000) RY*(10) O 16 s( 0.04%)p20.27( 0.90%)d99.99( 99.05%) 120. (0.00123) RY*( 1) H 17 s( 54.83%)p 0.82( 45.17%) 0.0078 0.7404 -0.3945 0.5402 0.0649 121. (0.00081) RY*( 2) H 17 s( 21.72%)p 3.60( 78.28%) 0.0094 0.4660 0.1713 -0.4225 -0.7582 122. (0.00064) RY*( 3) H 17 s( 19.99%)p 4.00( 80.01%) 0.0038 0.4471 0.7079 -0.1588 0.5233 123. (0.00001) RY*( 4) H 17 s( 3.69%)p26.12( 96.31%) 124. (0.00128) RY*( 1) N 18 s( 52.82%)p 0.85( 44.92%)d 0.04( 2.25%) 0.0000 0.0011 0.7248 -0.0536 -0.0052 0.1561 0.0035 0.3968 0.0027 0.5171 -0.0038 -0.0704 0.1033 0.0827 -0.0084 125. (0.00087) RY*( 2) N 18 s( 19.06%)p 3.21( 61.25%)d 1.03( 19.69%) 0.0000 0.0005 0.4313 0.0678 -0.0070 -0.5721 0.0011 -0.5296 -0.0013 -0.0677 0.0306 -0.4096 0.0791 -0.1307 0.0696 126. (0.00068) RY*( 3) N 18 s( 5.72%)p 0.82( 4.67%)d15.67( 89.61%) 0.0000 0.0004 0.2373 0.0298 -0.0027 -0.1703 0.0010 -0.0526 -0.0031 -0.1221 -0.7455 0.4749 -0.3071 0.0443 0.1366 127. (0.00065) RY*( 4) N 18 s( 0.84%)p 0.52( 0.43%)d99.99( 98.73%) 0.0000 0.0004 0.0878 0.0263 -0.0023 0.0345 -0.0059 0.0517 -0.0054 -0.0203 0.2064 -0.2180 -0.9082 -0.0077 -0.2689 128. (0.00058) RY*( 5) N 18 s( 7.89%)p 0.76( 6.02%)d10.92( 86.09%) 0.0000 0.0014 0.2776 0.0422 0.0161 0.0781 0.0032 -0.1067 -0.0083 -0.2059 0.5678 0.5034 -0.1126 -0.1063 0.5110 129. (0.00055) RY*( 6) N 18 s( 1.28%)p 4.19( 5.38%)d72.71( 93.33%) 0.0000 0.0005 0.1133 0.0028 0.0064 0.0508 -0.0152 -0.2039 0.0097 0.0966 0.0765 0.3996 0.1171 -0.5796 -0.6466 130. (0.00042) RY*( 7) N 18 s( 3.07%)p 2.02( 6.19%)d29.61( 90.75%) 0.0000 0.0007 0.1448 0.0984 0.0043 -0.0757 0.0115 -0.1869 0.0139 -0.1444 0.1846 0.2528 0.1115 0.7765 -0.4406 131. (0.00029) RY*( 8) N 18 s( 8.99%)p 8.91( 80.11%)d 1.21( 10.90%) 0.0000 0.0019 0.2935 0.0614 -0.0040 0.1160 -0.0042 0.4051 0.0029 -0.7896 -0.0548 -0.1928 0.1573 -0.1374 -0.1588 132. (0.00020) RY*( 9) N 18 s( 2.56%)p34.99( 89.40%)d 3.15( 8.05%) 0.0000 0.0044 0.1596 0.0086 -0.0051 0.7671 0.0009 -0.5485 -0.0029 -0.0682 -0.1863 -0.1986 0.0007 0.0453 0.0656 133. (0.00001) RY*(10) N 18 s( 97.78%)p 0.02( 1.76%)d 0.00( 0.47%) 134. (0.00504) BD*( 1) C 1 - H 2 ( 36.87%) 0.6072* C 1 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 0.5113 0.0036 -0.0005 0.0480 -0.0027 0.1976 0.0241 -0.8342 0.0119 0.0002 -0.0023 -0.0054 0.0002 0.0224 ( 63.13%) -0.7945* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0005 -0.0095 0.0209 135. (0.00477) BD*( 1) C 1 - H 3 ( 36.39%) 0.6032* C 1 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 -0.0029 0.0004 0.7303 -0.0137 -0.2890 -0.0205 -0.3422 0.0085 0.0085 0.0140 -0.0041 -0.0141 0.0052 ( 63.61%) -0.7976* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0180 0.0115 0.0082 136. (0.00663) BD*( 1) C 1 - H 4 ( 36.33%) 0.6027* C 1 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0034 0.0004 -0.6807 0.0126 -0.2970 -0.0201 -0.4259 0.0081 -0.0082 -0.0163 -0.0053 -0.0120 0.0019 ( 63.67%) -0.7980* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 0.0168 0.0108 0.0111 137. (0.01906) BD*( 1) C 1 - N 18 ( 65.94%) 0.8120* C 1 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) 0.0003 0.4556 -0.0237 0.0025 0.0007 -0.0008 -0.8856 -0.0377 0.0678 0.0033 -0.0002 -0.0002 -0.0052 -0.0345 -0.0199 ( 34.06%) -0.5836* N 18 s( 25.47%)p 2.92( 74.49%)d 0.00( 0.03%) 0.0000 0.5047 -0.0036 0.0001 0.0014 -0.0005 0.8600 0.0020 -0.0731 -0.0001 -0.0007 0.0003 -0.0027 -0.0153 -0.0088 138. (0.00457) BD*( 1) C 5 - H 6 ( 36.68%) 0.6056* C 5 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0026 0.0004 0.7008 -0.0109 -0.3617 0.0128 -0.3347 -0.0201 0.0150 0.0098 -0.0054 -0.0098 0.0087 ( 63.32%) -0.7958* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0175 0.0077 0.0127 139. (0.00475) BD*( 1) C 5 - H 7 ( 36.70%) 0.6058* C 5 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 0.5120 0.0033 -0.0004 -0.0474 -0.0007 -0.8561 0.0075 0.0380 0.0261 0.0022 0.0000 0.0025 -0.0195 -0.0118 ( 63.30%) -0.7956* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0011 0.0222 -0.0056 140. (0.00645) BD*( 1) C 5 - H 8 ( 35.78%) 0.5982* C 5 s( 26.90%)p 2.71( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0037 0.0003 -0.7102 0.0135 -0.2880 0.0125 -0.3776 -0.0170 -0.0122 -0.0116 -0.0053 -0.0114 0.0074 ( 64.22%) -0.8014* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 0.0187 0.0058 0.0124 141. (0.01841) BD*( 1) C 5 - N 18 ( 66.41%) 0.8149* C 5 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 0.0366 -0.0001 0.2282 0.0106 -0.8597 -0.0363 0.0005 -0.0027 -0.0174 -0.0022 0.0365 ( 33.59%) -0.5796* N 18 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 -0.2249 0.0001 0.8328 0.0007 0.0007 -0.0020 -0.0074 -0.0009 0.0157 142. (0.00514) BD*( 1) C 9 - H 10 ( 36.65%) 0.6054* C 9 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 0.5126 0.0036 -0.0004 0.0559 -0.0227 0.2503 -0.0140 -0.8187 0.0009 0.0015 -0.0056 -0.0125 -0.0020 0.0183 ( 63.35%) -0.7959* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0026 -0.0046 0.0224 143. (0.00521) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 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 0.0634 -0.0135 -0.0052 0.0001 -0.0049 -0.0188 -0.0109 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 0.0028 0.0228 0.0004 144. (0.00457) BD*( 1) C 9 - H 12 ( 36.31%) 0.6025* C 9 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 -0.2989 0.0156 -0.3649 0.0193 0.0122 0.0148 -0.0072 -0.0086 0.0033 ( 63.69%) -0.7981* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0211 0.0057 0.0070 145. (0.01703) BD*( 1) C 9 - N 18 ( 65.93%) 0.8120* C 9 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 -0.3416 -0.0153 -0.4366 -0.0200 -0.0208 -0.0265 -0.0135 -0.0163 0.0056 ( 34.07%) -0.5837* N 18 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 0.3323 -0.0002 0.4273 -0.0002 -0.0092 -0.0123 -0.0060 -0.0076 0.0025 146. (0.02208) BD*( 1) C 13 - H 14 ( 37.08%) 0.6089* C 13 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 -0.8385 0.0147 0.1210 -0.0167 0.0051 -0.0013 -0.0077 -0.0214 -0.0092 ( 62.92%) -0.7932* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0046 -0.0016 0.0233 -0.0017 147. (0.01894) BD*( 1) C 13 - H 15 ( 37.67%) 0.6137* C 13 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 0.2163 -0.0248 -0.8180 0.0093 -0.0006 0.0025 -0.0125 -0.0032 0.0217 ( 62.33%) -0.7895* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0034 -0.0010 -0.0029 0.0233 148. (0.00724) BD*( 1) C 13 - O 16 ( 66.10%) 0.8130* C 13 s( 23.71%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0507 0.0000 0.6916 0.0486 0.3347 0.0029 0.4089 0.0230 0.0282 0.0316 0.0156 0.0185 -0.0074 ( 33.90%) -0.5822* O 16 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 -0.2699 -0.0071 -0.4223 -0.0002 0.0058 0.0233 0.0011 0.0135 0.0059 149. (0.08998) BD*( 1) C 13 - N 18 ( 67.28%) 0.8202* C 13 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.18%) 0.0003 0.4501 -0.0135 -0.0006 -0.7171 -0.0206 0.3677 0.0077 0.3815 0.0037 -0.0247 -0.0249 0.0101 0.0185 -0.0102 ( 32.72%) -0.5720* N 18 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 -0.3146 0.0015 -0.3437 0.0026 -0.0092 -0.0105 0.0043 0.0088 -0.0045 150. (0.00587) BD*( 1) O 16 - H 17 ( 23.74%) 0.4872* O 16 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) 0.0002 -0.4698 0.0156 -0.0014 -0.4311 -0.0283 -0.6318 -0.0164 0.4383 -0.0092 -0.0049 0.0036 0.0224 0.0099 -0.0100 ( 76.26%) -0.8733* H 17 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 ======================================================================================== 13. BD ( 1) C 13 - H 14 82.7 266.0 82.8 269.6 3.6 -- -- -- 14. BD ( 1) C 13 - H 15 166.7 97.2 166.6 83.1 3.3 -- -- -- 15. BD ( 1) C 13 - O 16 60.8 23.6 62.0 24.5 1.5 120.6 202.9 1.6 16. BD ( 1) C 13 - N 18 66.7 156.2 65.0 153.0 3.4 -- -- -- 17. BD ( 1) O 16 - H 17 121.8 56.6 118.4 54.7 3.8 -- -- -- 24. LP ( 1) O 16 -- -- 30.6 319.2 -- -- -- -- 25. LP ( 2) O 16 -- -- 61.7 129.2 -- -- -- -- 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 18 2.66 0.78 0.041 2. BD ( 1) C 1 - H 3 /149. BD*( 1) C 13 - N 18 2.70 0.73 0.040 3. BD ( 1) C 1 - H 4 /145. BD*( 1) C 9 - N 18 2.76 0.78 0.042 4. BD ( 1) C 1 - N 18 / 49. RY*( 2) C 5 0.92 1.59 0.034 4. BD ( 1) C 1 - N 18 / 70. RY*( 1) C 9 1.06 1.61 0.037 4. BD ( 1) C 1 - N 18 / 94. RY*( 3) C 13 1.13 1.69 0.039 4. BD ( 1) C 1 - N 18 /139. BD*( 1) C 5 - H 7 1.05 1.19 0.032 4. BD ( 1) C 1 - N 18 /141. BD*( 1) C 5 - N 18 0.67 0.98 0.023 4. BD ( 1) C 1 - N 18 /143. BD*( 1) C 9 - H 11 1.11 1.18 0.032 4. BD ( 1) C 1 - N 18 /145. BD*( 1) C 9 - N 18 0.65 0.98 0.023 4. BD ( 1) C 1 - N 18 /146. BD*( 1) C 13 - H 14 0.64 1.19 0.025 5. BD ( 1) C 5 - H 6 /149. BD*( 1) C 13 - N 18 2.62 0.72 0.040 6. BD ( 1) C 5 - H 7 /137. BD*( 1) C 1 - N 18 2.67 0.77 0.041 7. BD ( 1) C 5 - H 8 /145. BD*( 1) C 9 - N 18 2.75 0.77 0.041 8. BD ( 1) C 5 - N 18 / 27. RY*( 2) C 1 0.93 1.60 0.034 8. BD ( 1) C 5 - N 18 / 70. RY*( 1) C 9 0.86 1.60 0.033 8. BD ( 1) C 5 - N 18 / 92. RY*( 1) C 13 0.77 1.78 0.033 8. BD ( 1) C 5 - N 18 /134. BD*( 1) C 1 - H 2 1.15 1.17 0.033 8. BD ( 1) C 5 - N 18 /137. BD*( 1) C 1 - N 18 0.67 0.97 0.023 8. BD ( 1) C 5 - N 18 /142. BD*( 1) C 9 - H 10 1.14 1.18 0.033 8. BD ( 1) C 5 - N 18 /145. BD*( 1) C 9 - N 18 0.66 0.97 0.023 8. BD ( 1) C 5 - N 18 /147. BD*( 1) C 13 - H 15 0.77 1.16 0.027 9. BD ( 1) C 9 - H 10 /141. BD*( 1) C 5 - N 18 2.69 0.78 0.041 10. BD ( 1) C 9 - H 11 /137. BD*( 1) C 1 - N 18 2.73 0.78 0.041 11. BD ( 1) C 9 - H 12 /149. BD*( 1) C 13 - N 18 2.59 0.73 0.040 12. BD ( 1) C 9 - N 18 / 27. RY*( 2) C 1 0.99 1.60 0.036 12. BD ( 1) C 9 - N 18 / 49. RY*( 2) C 5 1.00 1.59 0.036 12. BD ( 1) C 9 - N 18 /136. BD*( 1) C 1 - H 4 1.09 1.19 0.032 12. BD ( 1) C 9 - N 18 /137. BD*( 1) C 1 - N 18 0.68 0.98 0.023 12. BD ( 1) C 9 - N 18 /140. BD*( 1) C 5 - H 8 1.01 1.21 0.031 12. BD ( 1) C 9 - N 18 /141. BD*( 1) C 5 - N 18 0.68 0.98 0.023 12. BD ( 1) C 9 - N 18 /148. BD*( 1) C 13 - O 16 1.68 1.06 0.038 13. BD ( 1) C 13 - H 14 /110. RY*( 1) O 16 1.02 1.73 0.038 13. BD ( 1) C 13 - H 14 /137. BD*( 1) C 1 - N 18 2.58 0.79 0.040 13. BD ( 1) C 13 - H 14 /150. BD*( 1) O 16 - H 17 2.22 1.01 0.042 14. BD ( 1) C 13 - H 15 /110. RY*( 1) O 16 0.51 1.74 0.027 14. BD ( 1) C 13 - H 15 /141. BD*( 1) C 5 - N 18 2.32 0.80 0.039 15. BD ( 1) C 13 - O 16 /145. BD*( 1) C 9 - N 18 0.97 1.14 0.030 16. BD ( 1) C 13 - N 18 / 26. RY*( 1) C 1 1.16 1.51 0.038 16. BD ( 1) C 13 - N 18 / 48. RY*( 1) C 5 1.22 1.54 0.039 16. BD ( 1) C 13 - N 18 / 71. RY*( 2) C 9 1.29 1.57 0.040 16. BD ( 1) C 13 - N 18 /111. RY*( 2) O 16 0.55 1.80 0.028 16. BD ( 1) C 13 - N 18 /135. BD*( 1) C 1 - H 3 1.23 1.16 0.034 16. BD ( 1) C 13 - N 18 /137. BD*( 1) C 1 - N 18 0.55 0.95 0.020 16. BD ( 1) C 13 - N 18 /138. BD*( 1) C 5 - H 6 1.19 1.16 0.033 16. BD ( 1) C 13 - N 18 /141. BD*( 1) C 5 - N 18 0.57 0.95 0.021 16. BD ( 1) C 13 - N 18 /144. BD*( 1) C 9 - H 12 1.18 1.16 0.033 17. BD ( 1) O 16 - H 17 / 92. RY*( 1) C 13 0.95 1.78 0.037 17. BD ( 1) O 16 - H 17 / 93. RY*( 2) C 13 0.86 1.92 0.036 17. BD ( 1) O 16 - H 17 /146. BD*( 1) C 13 - H 14 1.86 1.18 0.042 17. BD ( 1) O 16 - H 17 /147. BD*( 1) C 13 - H 15 0.63 1.17 0.024 17. BD ( 1) O 16 - H 17 /149. BD*( 1) C 13 - N 18 0.51 0.93 0.020 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 0.54 10.76 0.068 18. CR ( 1) C 1 / 44. RY*( 1) H 4 0.57 10.79 0.070 19. CR ( 1) C 5 / 58. RY*( 1) H 6 0.52 10.76 0.067 19. CR ( 1) C 5 / 62. RY*( 1) H 7 0.52 10.76 0.067 19. CR ( 1) C 5 / 66. RY*( 1) H 8 0.61 10.80 0.073 19. CR ( 1) C 5 /131. RY*( 8) N 18 0.78 11.24 0.084 20. CR ( 1) C 9 / 80. RY*( 1) H 10 0.52 10.76 0.067 20. CR ( 1) C 9 / 84. RY*( 1) H 11 0.53 10.77 0.068 20. CR ( 1) C 9 / 88. RY*( 1) H 12 0.54 10.76 0.068 21. CR ( 1) C 13 /132. RY*( 9) N 18 0.54 11.21 0.069 21. CR ( 1) C 13 /148. BD*( 1) C 13 - O 16 0.52 10.51 0.066 21. CR ( 1) C 13 /150. BD*( 1) O 16 - H 17 0.54 10.65 0.067 22. CR ( 1) O 16 / 92. RY*( 1) C 13 0.89 20.04 0.119 22. CR ( 1) O 16 / 93. RY*( 2) C 13 0.59 20.18 0.097 22. CR ( 1) O 16 / 94. RY*( 3) C 13 0.91 19.94 0.121 23. CR ( 1) N 18 / 28. RY*( 3) C 1 0.89 15.31 0.104 23. CR ( 1) N 18 / 50. RY*( 3) C 5 0.85 15.33 0.102 23. CR ( 1) N 18 / 72. RY*( 3) C 9 0.78 15.38 0.098 24. LP ( 1) O 16 / 92. RY*( 1) C 13 0.89 1.64 0.034 24. LP ( 1) O 16 / 93. RY*( 2) C 13 0.66 1.78 0.031 24. LP ( 1) O 16 / 94. RY*( 3) C 13 0.71 1.54 0.030 24. LP ( 1) O 16 / 95. RY*( 4) C 13 0.73 2.45 0.038 24. LP ( 1) O 16 /122. RY*( 3) H 17 0.62 2.60 0.036 24. LP ( 1) O 16 /146. BD*( 1) C 13 - H 14 1.21 1.04 0.032 24. LP ( 1) O 16 /147. BD*( 1) C 13 - H 15 3.97 1.02 0.057 25. LP ( 2) O 16 / 92. RY*( 1) C 13 0.69 1.37 0.028 25. LP ( 2) O 16 / 93. RY*( 2) C 13 0.70 1.51 0.030 25. LP ( 2) O 16 / 97. RY*( 6) C 13 0.96 1.84 0.039 25. LP ( 2) O 16 /120. RY*( 1) H 17 1.00 1.77 0.039 25. LP ( 2) O 16 /121. RY*( 2) H 17 1.02 2.32 0.045 25. LP ( 2) O 16 /145. BD*( 1) C 9 - N 18 0.58 0.56 0.016 25. LP ( 2) O 16 /146. BD*( 1) C 13 - H 14 2.97 0.77 0.043 25. LP ( 2) O 16 /147. BD*( 1) C 13 - H 15 0.83 0.75 0.023 25. LP ( 2) O 16 /149. BD*( 1) C 13 - N 18 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 1.99111 -0.71044 141(v) 2. BD ( 1) C 1 - H 3 1.99045 -0.70834 149(v) 3. BD ( 1) C 1 - H 4 1.99098 -0.70876 145(v) 4. BD ( 1) C 1 - N 18 1.98524 -0.90701 94(v),143(v),70(v),139(v) 49(v),141(g),145(g),146(v) 5. BD ( 1) C 5 - H 6 1.99049 -0.70346 149(v) 6. BD ( 1) C 5 - H 7 1.99083 -0.70257 137(v) 7. BD ( 1) C 5 - H 8 1.99057 -0.69941 145(v) 8. BD ( 1) C 5 - N 18 1.98442 -0.89989 134(v),142(v),27(v),70(v) 92(v),147(v),137(g),145(g) 9. BD ( 1) C 9 - H 10 1.99084 -0.71067 141(v) 10. BD ( 1) C 9 - H 11 1.99060 -0.71000 137(v) 11. BD ( 1) C 9 - H 12 1.99029 -0.70908 149(v) 12. BD ( 1) C 9 - N 18 1.98454 -0.90895 148(v),136(v),140(v),49(v) 27(v),137(g),141(g) 13. BD ( 1) C 13 - H 14 1.98441 -0.71933 137(v),150(v),110(v) 14. BD ( 1) C 13 - H 15 1.99024 -0.73185 141(v),110(v) 15. BD ( 1) C 13 - O 16 1.99697 -1.06960 145(v) 16. BD ( 1) C 13 - N 18 1.98195 -0.87681 71(v),135(v),48(v),138(v) 144(v),26(v),141(g),137(g) 111(v) 17. BD ( 1) O 16 - H 17 1.98889 -0.90664 146(v),92(v),93(v),147(v) 149(v) 18. CR ( 1) C 1 1.99946 -10.28732 44(v),40(v),36(v) 19. CR ( 1) C 5 1.99946 -10.28092 131(v),66(v),58(v),62(v) 20. CR ( 1) C 9 1.99946 -10.28936 88(v),84(v),80(v) 21. CR ( 1) C 13 1.99939 -10.36049 132(v),150(v),148(g) 22. CR ( 1) O 16 1.99981 -19.16070 94(v),92(v),93(v) 23. CR ( 1) N 18 1.99949 -14.46991 28(v),50(v),72(v) 24. LP ( 1) O 16 1.97912 -0.76071 147(v),146(v),92(v),95(v) 94(v),93(v),122(v) 25. LP ( 2) O 16 1.90253 -0.48927 149(v),146(v),121(v),120(v) 97(v),147(v),93(v),92(v) 145(r) 26. RY*( 1) C 1 0.00365 0.63239 27. RY*( 2) C 1 0.00306 0.69558 28. RY*( 3) C 1 0.00152 0.84232 29. RY*( 4) C 1 0.00035 0.93835 30. RY*( 5) C 1 0.00005 2.03145 31. RY*( 6) C 1 0.00002 1.88952 32. RY*( 7) C 1 0.00001 2.11937 33. RY*( 8) C 1 0.00001 2.00854 34. RY*( 9) C 1 0.00002 2.42650 35. RY*( 10) C 1 0.00000 3.62327 36. RY*( 1) H 2 0.00053 0.47121 37. RY*( 2) H 2 0.00006 2.16610 38. RY*( 3) H 2 0.00005 2.15228 39. RY*( 4) H 2 0.00001 2.77998 40. RY*( 1) H 3 0.00050 0.47117 41. RY*( 2) H 3 0.00005 2.16747 42. RY*( 3) H 3 0.00006 2.17393 43. RY*( 4) H 3 0.00000 2.77516 44. RY*( 1) H 4 0.00140 0.50188 45. RY*( 2) H 4 0.00006 2.17612 46. RY*( 3) H 4 0.00005 2.16895 47. RY*( 4) H 4 0.00000 2.75923 48. RY*( 1) C 5 0.00335 0.66764 49. RY*( 2) C 5 0.00310 0.68273 50. RY*( 3) C 5 0.00162 0.86323 51. RY*( 4) C 5 0.00031 0.96029 52. RY*( 5) C 5 0.00004 2.12487 53. RY*( 6) C 5 0.00002 1.95571 54. RY*( 7) C 5 0.00002 1.83846 55. RY*( 8) C 5 0.00001 2.25889 56. RY*( 9) C 5 0.00001 2.13423 57. RY*( 10) C 5 0.00000 3.79728 58. RY*( 1) H 6 0.00050 0.47668 59. RY*( 2) H 6 0.00006 2.17355 60. RY*( 3) H 6 0.00005 2.16355 61. RY*( 4) H 6 0.00000 2.78925 62. RY*( 1) H 7 0.00051 0.48205 63. RY*( 2) H 7 0.00006 2.18104 64. RY*( 3) H 7 0.00005 2.16631 65. RY*( 4) H 7 0.00000 2.78152 66. RY*( 1) H 8 0.00105 0.52370 67. RY*( 2) H 8 0.00007 2.19408 68. RY*( 3) H 8 0.00005 2.18585 69. RY*( 4) H 8 0.00001 2.75635 70. RY*( 1) C 9 0.00303 0.69892 71. RY*( 2) C 9 0.00297 0.69440 72. RY*( 3) C 9 0.00116 0.91444 73. RY*( 4) C 9 0.00027 0.85740 74. RY*( 5) C 9 0.00003 1.92791 75. RY*( 6) C 9 0.00002 2.03093 76. RY*( 7) C 9 0.00001 2.12206 77. RY*( 8) C 9 0.00001 1.95684 78. RY*( 9) C 9 0.00001 2.14388 79. RY*( 10) C 9 0.00000 3.86123 80. RY*( 1) H 10 0.00058 0.47413 81. RY*( 2) H 10 0.00005 2.17198 82. RY*( 3) H 10 0.00005 2.16499 83. RY*( 4) H 10 0.00000 2.76850 84. RY*( 1) H 11 0.00058 0.47824 85. RY*( 2) H 11 0.00005 2.16891 86. RY*( 3) H 11 0.00005 2.16816 87. RY*( 4) H 11 0.00000 2.76830 88. RY*( 1) H 12 0.00055 0.46953 89. RY*( 2) H 12 0.00005 2.17334 90. RY*( 3) H 12 0.00005 2.17096 91. RY*( 4) H 12 0.00000 2.77378 92. RY*( 1) C 13 0.00541 0.87670 93. RY*( 2) C 13 0.00513 1.01619 94. RY*( 3) C 13 0.00280 0.78206 95. RY*( 4) C 13 0.00163 1.69188 96. RY*( 5) C 13 0.00103 1.61621 97. RY*( 6) C 13 0.00064 1.34885 98. RY*( 7) C 13 0.00011 2.44970 99. RY*( 8) C 13 0.00002 1.90133 100. RY*( 9) C 13 0.00001 1.96863 101. RY*( 10) C 13 0.00000 3.38874 102. RY*( 1) H 14 0.00124 0.49079 103. RY*( 2) H 14 0.00006 2.17436 104. RY*( 3) H 14 0.00003 2.26205 105. RY*( 4) H 14 0.00001 2.75024 106. RY*( 1) H 15 0.00100 0.47104 107. RY*( 2) H 15 0.00008 2.13097 108. RY*( 3) H 15 0.00004 2.26086 109. RY*( 4) H 15 0.00001 2.76411 110. RY*( 1) O 16 0.00185 1.01104 111. RY*( 2) O 16 0.00125 0.92553 112. RY*( 3) O 16 0.00015 1.39478 113. RY*( 4) O 16 0.00006 1.01346 114. RY*( 5) O 16 0.00000 3.53815 115. RY*( 6) O 16 0.00001 2.20033 116. RY*( 7) O 16 0.00000 2.09332 117. RY*( 8) O 16 0.00001 1.87005 118. RY*( 9) O 16 0.00001 1.90238 119. RY*( 10) O 16 0.00000 2.12947 120. RY*( 1) H 17 0.00123 1.27872 121. RY*( 2) H 17 0.00081 1.83483 122. RY*( 3) H 17 0.00064 1.84278 123. RY*( 4) H 17 0.00001 2.71618 124. RY*( 1) N 18 0.00128 1.23613 125. RY*( 2) N 18 0.00087 1.22364 126. RY*( 3) N 18 0.00068 1.71555 127. RY*( 4) N 18 0.00065 1.77918 128. RY*( 5) N 18 0.00058 2.04193 129. RY*( 6) N 18 0.00055 2.11018 130. RY*( 7) N 18 0.00042 1.94869 131. RY*( 8) N 18 0.00029 0.96154 132. RY*( 9) N 18 0.00020 0.84703 133. RY*( 10) N 18 0.00001 3.81427 134. BD*( 1) C 1 - H 2 0.00504 0.27345 135. BD*( 1) C 1 - H 3 0.00477 0.28049 136. BD*( 1) C 1 - H 4 0.00663 0.28332 137. BD*( 1) C 1 - N 18 0.01906 0.07150 138. BD*( 1) C 5 - H 6 0.00457 0.28447 139. BD*( 1) C 5 - H 7 0.00475 0.28339 140. BD*( 1) C 5 - H 8 0.00645 0.29788 141. BD*( 1) C 5 - N 18 0.01841 0.07061 142. BD*( 1) C 9 - H 10 0.00514 0.27584 143. BD*( 1) C 9 - H 11 0.00521 0.27739 144. BD*( 1) C 9 - H 12 0.00457 0.28031 145. BD*( 1) C 9 - N 18 0.01703 0.07162 146. BD*( 1) C 13 - H 14 0.02208 0.27801 147. BD*( 1) C 13 - H 15 0.01894 0.26425 148. BD*( 1) C 13 - O 16 0.00724 0.14642 149. BD*( 1) C 13 - N 18 0.08998 0.01919 150. BD*( 1) O 16 - H 17 0.00587 0.28903 ------------------------------- Total Lewis 49.69153 ( 99.3831%) Valence non-Lewis 0.24573 ( 0.4915%) Rydberg non-Lewis 0.06274 ( 0.1255%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-14-33-2\SP\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\28 -Jan-2014\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\Me3 NCH2OH Optimisation\\1,1\C,0,0.40108586,1.5091505,0.11879803\H,0,0.345 11628,1.78166057,1.17398177\H,0,1.3236764,1.8974832,-0.31274746\H,0,-0 .45636168,1.90338016,-0.4245448\C,0,0.46518287,-0.38076274,-1.45860226 \H,0,1.35250878,0.07072118,-1.90248265\H,0,0.52424027,-1.46745163,-1.5 2856435\H,0,-0.4371131,-0.02354021,-1.95214874\C,0,1.57092701,-0.57045 332,0.742146\H,0,1.52196856,-0.26163216,1.78715678\H,0,1.53624552,-1.6 5826209,0.67094298\H,0,2.49274413,-0.20197012,0.29162887\C,0,-0.905064 44,-0.56627324,0.6108996\H,0,-0.82894202,-1.64770954,0.47292937\H,0,-0 .8735176,-0.31580769,1.67553577\O,0,-2.00465241,-0.08675859,-0.0583279 4\H,0,-2.45676405,0.59951225,0.45084124\N,0,0.40008999,0.00967395,-0.0 0219335\\Version=ES64L-G09RevD.01\State=1-A\HF=-289.3947122\RMSD=5.216 e-09\Dipole=0.5791074,0.310053,0.5239385\Quadrupole=0.9146402,-0.29676 61,-0.6178741,-2.1037424,-2.2617312,0.2386525\PG=C01 [X(C4H12N1O1)]\\@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 0 minutes 56.8 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 28 14:54:36 2014.