Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106060/Gau-17072.inp" -scrdir="/home/scan-user-1/run/106060/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17073. 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 16-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8813888.cx1b/rwf --------------------------------------------------- # b3lyp/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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------- Molecule Name ------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.90511 -0.56482 -0.61214 H -0.87352 -0.31195 -1.67629 H -0.82894 -1.64662 -0.47675 C 0.46522 -0.38415 1.45775 H 0.52419 -1.471 1.52523 H 1.35254 0.06634 1.90264 H -0.43707 -0.02802 1.95205 C 1.57089 -0.5688 -0.74348 H 1.52198 -0.25758 -1.78779 H 2.4927 -0.20132 -0.29208 H 1.53616 -1.65675 -0.6748 C 0.40115 1.50945 -0.11535 H -0.45633 1.90237 0.42893 H 1.32377 1.89676 0.3171 H 0.34515 1.78429 -1.16995 N 0.40011 0.00968 0.00222 O -2.00469 -0.08687 0.05813 H -2.45678 0.60057 -0.44944 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905112 -0.564816 -0.612144 2 1 0 -0.873518 -0.311954 -1.676286 3 1 0 -0.828942 -1.646622 -0.476746 4 6 0 0.465218 -0.384151 1.457745 5 1 0 0.524188 -1.471005 1.525232 6 1 0 1.352537 0.066337 1.902636 7 1 0 -0.437065 -0.028021 1.952048 8 6 0 1.570886 -0.568797 -0.743484 9 1 0 1.521983 -0.257576 -1.787795 10 1 0 2.492703 -0.201325 -0.292078 11 1 0 1.536155 -1.656751 -0.674798 12 6 0 0.401154 1.509448 -0.115354 13 1 0 -0.456328 1.902366 0.428930 14 1 0 1.323771 1.896762 0.317095 15 1 0 0.345150 1.784292 -1.169946 16 7 0 0.400112 0.009683 0.002217 17 8 0 -2.004690 -0.086871 0.058132 18 1 0 -2.456776 0.600571 -0.449438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094228 0.000000 3 H 1.092903 1.795054 0.000000 4 C 2.488953 3.408751 2.647819 0.000000 5 H 2.726253 3.680584 2.422750 1.090543 0.000000 6 H 3.437943 4.231679 3.654386 1.090046 1.786622 7 H 2.661259 3.665504 2.944907 1.088705 1.785604 8 C 2.479483 2.628916 2.644245 2.470224 2.656432 9 H 2.714284 2.398711 3.029050 3.415597 3.666627 10 H 3.432159 3.641389 3.627163 2.684399 2.964752 11 H 2.675077 2.935640 2.373397 2.704470 2.428727 12 C 2.501141 2.716395 3.406541 2.462613 3.404374 13 H 2.715185 3.083698 3.681631 2.671304 3.680071 14 H 3.448300 3.698659 4.221366 2.690866 3.666167 15 H 2.718934 2.477050 3.691908 3.409006 4.230011 16 N 1.552772 2.131421 2.117387 1.509274 2.127771 17 O 1.373599 2.082887 2.025167 2.854425 3.234723 18 H 1.947373 2.201037 2.774971 3.625614 4.132420 6 7 8 9 10 6 H 0.000000 7 H 1.792769 0.000000 8 C 2.730022 3.404438 0.000000 9 H 3.708491 4.228119 1.090796 0.000000 10 H 2.487647 3.694547 1.090205 1.783993 0.000000 11 H 3.105787 3.666972 1.090673 1.787918 1.783178 12 C 2.657063 2.709350 2.466155 2.678748 2.707868 13 H 2.968973 2.458994 3.404526 3.673272 3.693528 14 H 2.421822 3.078702 2.695343 3.018448 2.477794 15 H 3.661551 3.693668 2.687253 2.436370 3.053737 16 N 2.126480 2.122294 1.503802 2.129357 2.123692 17 O 3.833620 2.459234 3.695888 3.984220 4.512459 18 H 4.508717 3.200234 4.204278 4.284640 5.016487 11 12 13 14 15 11 H 0.000000 12 C 3.409695 0.000000 13 H 4.225579 1.088993 0.000000 14 H 3.695459 1.090067 1.783617 0.000000 15 H 3.674839 1.091256 1.792404 1.783716 0.000000 16 N 2.127427 1.504366 2.120806 2.124467 2.127492 17 O 3.941992 2.892476 2.547937 3.883364 3.245177 18 H 4.592363 3.017522 2.543225 4.069426 3.125878 16 17 18 16 N 0.000000 17 O 2.407389 0.000000 18 H 2.952110 0.966739 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 -0.905112 -0.564816 -0.612144 2 1 0 -0.873518 -0.311954 -1.676286 3 1 0 -0.828942 -1.646622 -0.476746 4 6 0 0.465218 -0.384151 1.457745 5 1 0 0.524188 -1.471005 1.525232 6 1 0 1.352537 0.066337 1.902636 7 1 0 -0.437065 -0.028021 1.952048 8 6 0 1.570886 -0.568797 -0.743484 9 1 0 1.521983 -0.257576 -1.787795 10 1 0 2.492703 -0.201325 -0.292078 11 1 0 1.536155 -1.656751 -0.674798 12 6 0 0.401154 1.509448 -0.115354 13 1 0 -0.456328 1.902366 0.428930 14 1 0 1.323771 1.896762 0.317095 15 1 0 0.345150 1.784292 -1.169946 16 7 0 0.400112 0.009683 0.002217 17 8 0 -2.004690 -0.086871 0.058132 18 1 0 -2.456776 0.600571 -0.449438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5527550 2.6802299 2.6736724 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 284.9030023968 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) = -289.394711828 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 -- -19.35130 -14.63752 -10.47074 -10.41272 -10.41095 Alpha occ. eigenvalues -- -10.40420 -1.24406 -1.17540 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90388 -0.80328 -0.73459 -0.70802 -0.69721 Alpha occ. eigenvalues -- -0.66945 -0.63562 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57479 -0.57242 -0.52929 -0.48763 Alpha virt. eigenvalues -- -0.12460 -0.09723 -0.06800 -0.06443 -0.06157 Alpha virt. eigenvalues -- -0.05045 -0.02878 -0.02505 -0.01879 -0.01197 Alpha virt. eigenvalues -- 0.00022 0.00603 0.01062 0.02306 0.03735 Alpha virt. eigenvalues -- 0.04671 0.07489 0.29050 0.29677 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33230 0.37271 0.42198 0.43043 Alpha virt. eigenvalues -- 0.46483 0.53799 0.54789 0.56262 0.58442 Alpha virt. eigenvalues -- 0.59618 0.62399 0.64449 0.66458 0.66779 Alpha virt. eigenvalues -- 0.68396 0.69452 0.70826 0.72208 0.73161 Alpha virt. eigenvalues -- 0.74013 0.74217 0.75661 0.77513 0.78095 Alpha virt. eigenvalues -- 0.83373 0.89918 0.99082 1.03817 1.06080 Alpha virt. eigenvalues -- 1.19256 1.26018 1.26826 1.27807 1.30644 Alpha virt. eigenvalues -- 1.31473 1.42937 1.43198 1.55177 1.60222 Alpha virt. eigenvalues -- 1.60795 1.62965 1.63726 1.64974 1.65624 Alpha virt. eigenvalues -- 1.68970 1.69921 1.72330 1.82400 1.82522 Alpha virt. eigenvalues -- 1.83683 1.85774 1.86325 1.87873 1.89288 Alpha virt. eigenvalues -- 1.90821 1.91288 1.91719 1.93146 1.93499 Alpha virt. eigenvalues -- 2.05323 2.11107 2.11934 2.14373 2.20432 Alpha virt. eigenvalues -- 2.22421 2.23117 2.27102 2.39912 2.40661 Alpha virt. eigenvalues -- 2.41755 2.44839 2.45106 2.46127 2.47681 Alpha virt. eigenvalues -- 2.48937 2.50535 2.53000 2.63701 2.66904 Alpha virt. eigenvalues -- 2.68464 2.70202 2.73453 2.74436 2.74778 Alpha virt. eigenvalues -- 2.76834 2.81846 2.97620 3.03964 3.04953 Alpha virt. eigenvalues -- 3.06825 3.21017 3.22185 3.22352 3.23883 Alpha virt. eigenvalues -- 3.25583 3.28285 3.31119 3.33346 3.79758 Alpha virt. eigenvalues -- 3.98778 4.31197 4.33468 4.34012 4.34738 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.35130 -14.63752 -10.47074 -10.41272 -10.41095 1 1 C 1S 0.00000 -0.00002 0.99312 0.00000 0.00000 2 2S 0.00032 -0.00012 0.04924 -0.00033 -0.00045 3 2PX -0.00029 0.00017 0.00012 -0.00006 -0.00004 4 2PY 0.00006 0.00009 0.00065 0.00002 -0.00014 5 2PZ 0.00021 0.00010 0.00069 0.00003 0.00004 6 3S -0.00186 0.00013 -0.01612 0.00088 0.00204 7 3PX 0.00092 -0.00007 -0.00156 0.00163 0.00001 8 3PY -0.00002 0.00006 -0.00066 -0.00057 0.00165 9 3PZ -0.00091 0.00011 -0.00114 -0.00081 0.00002 10 4XX 0.00007 0.00022 -0.00864 -0.00003 -0.00010 11 4YY 0.00001 0.00004 -0.00864 -0.00014 -0.00007 12 4ZZ 0.00008 0.00005 -0.00860 -0.00015 -0.00015 13 4XY -0.00002 0.00010 -0.00019 0.00001 0.00007 14 4XZ -0.00006 0.00010 -0.00020 0.00002 -0.00002 15 4YZ 0.00001 0.00006 -0.00004 -0.00002 0.00005 16 2 H 1S -0.00006 -0.00002 -0.00001 -0.00014 -0.00019 17 2S -0.00008 -0.00003 0.00238 -0.00038 -0.00053 18 3PX -0.00001 -0.00004 0.00007 -0.00008 0.00001 19 3PY 0.00000 -0.00002 0.00008 0.00005 -0.00010 20 3PZ -0.00005 -0.00003 -0.00010 0.00003 -0.00003 21 3 H 1S 0.00011 -0.00003 0.00007 -0.00012 0.00007 22 2S 0.00018 -0.00005 0.00266 -0.00037 0.00056 23 3PX 0.00004 -0.00004 0.00008 -0.00009 0.00000 24 3PY -0.00005 -0.00003 -0.00007 0.00002 0.00003 25 3PZ 0.00001 -0.00003 0.00007 0.00006 -0.00002 26 4 C 1S -0.00001 0.00000 -0.00017 -0.00064 -0.00075 27 2S -0.00005 -0.00001 -0.00046 -0.00044 -0.00042 28 2PX -0.00005 -0.00001 0.00013 -0.00010 0.00000 29 2PY 0.00000 0.00007 0.00008 0.00005 -0.00014 30 2PZ -0.00001 -0.00026 0.00009 0.00008 0.00001 31 3S 0.00028 -0.00025 0.00171 0.00155 0.00153 32 3PX -0.00015 0.00006 -0.00121 0.00104 -0.00005 33 3PY 0.00019 -0.00001 -0.00060 -0.00047 0.00141 34 3PZ 0.00028 0.00009 -0.00086 -0.00088 -0.00021 35 4XX 0.00005 0.00001 -0.00010 -0.00011 -0.00013 36 4YY 0.00001 0.00003 -0.00017 -0.00014 -0.00002 37 4ZZ -0.00003 0.00025 -0.00007 -0.00002 -0.00009 38 4XY 0.00000 0.00000 0.00001 -0.00001 0.00000 39 4XZ 0.00002 0.00000 0.00009 -0.00009 0.00000 40 4YZ 0.00000 -0.00007 0.00000 0.00002 -0.00010 41 5 H 1S -0.00001 -0.00001 -0.00017 -0.00017 0.00006 42 2S 0.00014 -0.00003 -0.00055 -0.00043 0.00057 43 3PX -0.00001 0.00000 0.00009 -0.00006 0.00000 44 3PY 0.00001 -0.00003 0.00001 0.00001 0.00002 45 3PZ -0.00002 0.00005 0.00006 0.00004 0.00000 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 0.00008 -0.00002 -0.00016 0.00004 -0.00013 52 2S -0.00063 0.00000 -0.00036 0.00062 -0.00052 53 3PX -0.00002 -0.00001 0.00005 0.00002 -0.00002 54 3PY 0.00002 -0.00001 0.00004 -0.00001 -0.00009 55 3PZ 0.00006 0.00005 0.00003 0.00000 0.00003 56 8 C 1S 0.00001 -0.00001 -0.00014 0.99299 0.00260 57 2S 0.00007 -0.00002 -0.00035 0.04990 -0.00028 58 2PX 0.00000 -0.00022 0.00011 -0.00071 0.00000 59 2PY -0.00001 0.00011 0.00004 0.00032 -0.00013 60 2PZ -0.00004 0.00014 0.00004 0.00041 0.00001 61 3S -0.00044 -0.00008 0.00137 -0.01581 0.00157 62 3PX 0.00036 0.00002 -0.00102 0.00111 -0.00019 63 3PY 0.00006 0.00000 -0.00038 -0.00044 0.00140 64 3PZ 0.00003 -0.00001 -0.00045 -0.00056 -0.00003 65 4XX -0.00002 0.00016 0.00001 -0.00891 -0.00014 66 4YY 0.00003 0.00005 -0.00012 -0.00883 -0.00004 67 4ZZ 0.00001 0.00007 -0.00013 -0.00884 -0.00017 68 4XY 0.00000 -0.00009 0.00002 0.00005 -0.00008 69 4XZ 0.00002 -0.00011 0.00002 0.00007 -0.00002 70 4YZ 0.00001 0.00006 0.00001 -0.00003 0.00003 71 9 H 1S 0.00005 -0.00003 -0.00011 -0.00005 -0.00016 72 2S 0.00002 -0.00004 -0.00049 0.00250 -0.00043 73 3PX -0.00001 0.00004 0.00007 -0.00007 0.00000 74 3PY -0.00001 -0.00001 0.00003 0.00008 -0.00008 75 3PZ 0.00000 -0.00004 0.00001 -0.00015 -0.00001 76 10 H 1S -0.00001 -0.00003 0.00004 -0.00006 -0.00014 77 2S -0.00011 -0.00004 0.00049 0.00239 -0.00040 78 3PX 0.00000 0.00005 -0.00002 0.00010 0.00002 79 3PY 0.00000 -0.00001 0.00000 0.00009 -0.00009 80 3PZ 0.00001 -0.00002 0.00000 0.00011 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 C 1S 0.00001 0.00000 -0.00018 -0.00277 0.99298 87 2S -0.00002 0.00000 -0.00045 -0.00055 0.04990 88 2PX -0.00003 0.00000 0.00014 -0.00010 0.00000 89 2PY -0.00005 -0.00027 0.00008 0.00006 -0.00087 90 2PZ 0.00001 0.00002 0.00007 0.00007 0.00003 91 3S 0.00021 -0.00023 0.00174 0.00165 -0.01582 92 3PX 0.00001 0.00005 -0.00122 0.00103 0.00002 93 3PY -0.00003 0.00009 -0.00083 -0.00075 0.00126 94 3PZ 0.00004 0.00000 -0.00056 -0.00072 -0.00011 95 4XX 0.00005 0.00001 -0.00012 -0.00008 -0.00882 96 4YY 0.00004 0.00026 -0.00007 -0.00002 -0.00896 97 4ZZ 0.00003 0.00002 -0.00017 -0.00011 -0.00880 98 4XY 0.00002 -0.00001 0.00008 -0.00009 0.00000 99 4XZ 0.00000 0.00000 0.00002 -0.00003 0.00000 100 4YZ 0.00000 -0.00002 0.00002 0.00005 0.00001 101 13 H 1S 0.00002 -0.00002 -0.00016 0.00004 -0.00006 102 2S -0.00010 -0.00001 -0.00040 0.00060 0.00253 103 3PX -0.00001 -0.00001 0.00006 0.00002 -0.00014 104 3PY 0.00002 0.00005 0.00004 0.00000 0.00000 105 3PZ 0.00001 0.00000 0.00004 -0.00001 0.00009 106 14 H 1S -0.00003 -0.00002 0.00006 -0.00015 -0.00005 107 2S -0.00003 -0.00005 0.00065 -0.00039 0.00248 108 3PX 0.00001 0.00001 -0.00003 -0.00006 0.00015 109 3PY 0.00000 0.00005 -0.00001 0.00004 -0.00001 110 3PZ 0.00001 0.00000 -0.00002 0.00005 0.00008 111 15 H 1S -0.00003 -0.00001 -0.00017 -0.00015 -0.00006 112 2S 0.00006 -0.00004 -0.00045 -0.00050 0.00247 113 3PX -0.00001 0.00000 0.00008 -0.00007 -0.00001 114 3PY -0.00001 0.00005 0.00005 0.00005 -0.00002 115 3PZ 0.00000 -0.00002 0.00002 0.00002 -0.00019 116 16 N 1S 0.00000 0.99271 -0.00006 -0.00004 -0.00003 117 2S 0.00002 0.03469 0.00007 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149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 3S 0.73093 122 3PX 0.00000 0.19752 123 3PY 0.00000 0.00000 0.18857 124 3PZ 0.00000 0.00000 0.00000 0.20171 125 4XX -0.00646 0.00000 0.00000 0.00000 0.00136 126 4YY -0.00670 0.00000 0.00000 0.00000 -0.00010 127 4ZZ -0.00643 0.00000 0.00000 0.00000 -0.00007 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 132 2S 0.00010 -0.00018 -0.00001 -0.00002 0.00000 133 2PX -0.00338 -0.00587 -0.00007 0.00011 0.00004 134 2PY -0.00013 -0.00020 0.00010 0.00001 0.00000 135 2PZ 0.00006 0.00004 0.00000 0.00022 0.00000 136 3S -0.00032 -0.00350 -0.00017 -0.00012 0.00000 137 3PX -0.01948 -0.02386 -0.00026 0.00042 0.00079 138 3PY -0.00081 -0.00089 0.00109 0.00002 0.00002 139 3PZ 0.00033 0.00020 0.00002 0.00165 0.00000 140 4XX -0.00010 0.00034 0.00000 0.00000 0.00001 141 4YY -0.00005 -0.00007 0.00000 0.00000 0.00000 142 4ZZ 0.00016 0.00012 0.00001 0.00000 0.00000 143 4XY -0.00001 -0.00002 0.00003 0.00000 0.00000 144 4XZ -0.00001 -0.00001 0.00000 -0.00006 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00006 0.00008 -0.00008 -0.00002 0.00000 147 2S 0.00023 0.00050 -0.00030 -0.00013 -0.00002 148 3PX -0.00002 -0.00005 0.00000 -0.00001 0.00000 149 3PY 0.00001 0.00001 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 4YY 0.00157 127 4ZZ -0.00016 0.00148 128 4XY 0.00000 0.00000 0.00106 129 4XZ 0.00000 0.00000 0.00000 0.00116 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00102 131 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S -0.00001 0.00001 0.00000 0.00000 0.00000 137 3PX -0.00002 -0.00003 -0.00001 0.00001 0.00000 138 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00001 0.00000 -0.00001 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 O 1S 2.07482 132 2S -0.04100 0.49913 133 2PX 0.00000 0.00000 0.62609 134 2PY 0.00000 0.00000 0.00000 0.69487 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.70733 136 3S -0.03921 0.42870 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.18637 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.21781 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.22767 140 4XX -0.00053 -0.00038 0.00000 0.00000 0.00000 141 4YY -0.00043 -0.00381 0.00000 0.00000 0.00000 142 4ZZ -0.00035 -0.00628 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00140 0.02282 0.01818 0.04591 0.02676 147 2S 0.00037 -0.00623 0.00450 0.01269 0.00727 148 3PX -0.00010 0.00122 0.00027 0.00319 0.00112 149 3PY -0.00028 0.00371 0.00289 -0.00034 0.00323 150 3PZ -0.00018 0.00232 0.00086 0.00302 -0.00004 136 137 138 139 140 136 3S 0.71552 137 3PX 0.00000 0.23314 138 3PY 0.00000 0.00000 0.28061 139 3PZ 0.00000 0.00000 0.00000 0.29383 140 4XX -0.00094 0.00000 0.00000 0.00000 0.00092 141 4YY -0.00542 0.00000 0.00000 0.00000 0.00000 142 4ZZ -0.01748 0.00000 0.00000 0.00000 -0.00011 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.01752 0.01395 0.04793 0.03412 -0.00158 147 2S -0.03456 0.00549 0.02252 0.01545 -0.00121 148 3PX 0.00048 0.00159 0.00153 0.00046 -0.00001 149 3PY 0.00241 0.00129 0.00034 0.00154 -0.00013 150 3PZ 0.00238 0.00013 0.00127 0.00119 -0.00004 141 142 143 144 145 141 4YY 0.00065 142 4ZZ 0.00000 0.00308 143 4XY 0.00000 0.00000 0.00067 144 4XZ 0.00000 0.00000 0.00000 0.00133 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00130 146 18 H 1S 0.00147 0.00219 0.00013 0.00038 0.00302 147 2S 0.00149 0.00205 0.00000 0.00004 0.00030 148 3PX 0.00002 0.00003 0.00003 0.00004 0.00018 149 3PY -0.00001 0.00024 0.00005 0.00006 0.00002 150 3PZ 0.00006 0.00005 0.00000 -0.00001 -0.00002 146 147 148 149 150 146 18 H 1S 0.20486 147 2S 0.05971 0.04941 148 3PX 0.00000 0.00000 0.00096 149 3PY 0.00000 0.00000 0.00000 0.00136 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00099 Gross orbital populations: 1 1 1 C 1S 1.99218 2 2S 0.70327 3 2PX 0.56218 4 2PY 0.73539 5 2PZ 0.71001 6 3S 0.48662 7 3PX 0.09296 8 3PY 0.28152 9 3PZ 0.21823 10 4XX 0.00599 11 4YY -0.00311 12 4ZZ -0.00249 13 4XY 0.01435 14 4XZ 0.01652 15 4YZ 0.00625 16 2 H 1S 0.53550 17 2S 0.29276 18 3PX 0.00128 19 3PY 0.00210 20 3PZ 0.00806 21 3 H 1S 0.53481 22 2S 0.27943 23 3PX 0.00105 24 3PY 0.00820 25 3PZ 0.00182 26 4 C 1S 1.99208 27 2S 0.69437 28 2PX 0.77104 29 2PY 0.74944 30 2PZ 0.57242 31 3S 0.60793 32 3PX 0.35289 33 3PY 0.33169 34 3PZ 0.13162 35 4XX -0.00828 36 4YY -0.00688 37 4ZZ -0.00269 38 4XY 0.00424 39 4XZ 0.00746 40 4YZ 0.00548 41 5 H 1S 0.52651 42 2S 0.28605 43 3PX 0.00235 44 3PY 0.00799 45 3PZ 0.00153 46 6 H 1S 0.52614 47 2S 0.28512 48 3PX 0.00597 49 3PY 0.00305 50 3PZ 0.00286 51 7 H 1S 0.52187 52 2S 0.26506 53 3PX 0.00658 54 3PY 0.00266 55 3PZ 0.00296 56 8 C 1S 1.99207 57 2S 0.69367 58 2PX 0.64386 59 2PY 0.73576 60 2PZ 0.71547 61 3S 0.60572 62 3PX 0.20787 63 3PY 0.31537 64 3PZ 0.29013 65 4XX -0.00577 66 4YY -0.00675 67 4ZZ -0.00743 68 4XY 0.00631 69 4XZ 0.00903 70 4YZ 0.00427 71 9 H 1S 0.52618 72 2S 0.28457 73 3PX 0.00175 74 3PY 0.00247 75 3PZ 0.00767 76 10 H 1S 0.52452 77 2S 0.27959 78 3PX 0.00647 79 3PY 0.00264 80 3PZ 0.00280 81 11 H 1S 0.52562 82 2S 0.28173 83 3PX 0.00177 84 3PY 0.00810 85 3PZ 0.00205 86 12 C 1S 1.99207 87 2S 0.69352 88 2PX 0.76698 89 2PY 0.56676 90 2PZ 0.76089 91 3S 0.60599 92 3PX 0.36040 93 3PY 0.11917 94 3PZ 0.34312 95 4XX -0.00845 96 4YY -0.00103 97 4ZZ -0.00781 98 4XY 0.00618 99 4XZ 0.00563 100 4YZ 0.00517 101 13 H 1S 0.52467 102 2S 0.28121 103 3PX 0.00588 104 3PY 0.00247 105 3PZ 0.00369 106 14 H 1S 0.52474 107 2S 0.27899 108 3PX 0.00624 109 3PY 0.00249 110 3PZ 0.00313 111 15 H 1S 0.52685 112 2S 0.29060 113 3PX 0.00232 114 3PY 0.00205 115 3PZ 0.00745 116 16 N 1S 1.99181 117 2S 0.78157 118 2PX 0.82651 119 2PY 0.81907 120 2PZ 0.82317 121 3S 0.89038 122 3PX 0.41246 123 3PY 0.41520 124 3PZ 0.42259 125 4XX -0.00364 126 4YY -0.00226 127 4ZZ -0.00288 128 4XY 0.00953 129 4XZ 0.01030 130 4YZ 0.00914 131 17 O 1S 1.99240 132 2S 0.89613 133 2PX 0.92165 134 2PY 0.99804 135 2PZ 1.01400 136 3S 0.97695 137 3PX 0.50594 138 3PY 0.57479 139 3PZ 0.60576 140 4XX 0.00322 141 4YY -0.00688 142 4ZZ -0.00987 143 4XY 0.00272 144 4XZ 0.00747 145 4YZ 0.00591 146 18 H 1S 0.48414 147 2S 0.12163 148 3PX 0.01145 149 3PY 0.01637 150 3PZ 0.01200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.734000 0.386335 0.402639 -0.039807 -0.002217 0.003543 2 H 0.386335 0.556336 -0.033457 0.004341 -0.000023 -0.000158 3 H 0.402639 -0.033457 0.530571 -0.004802 0.003716 -0.000042 4 C -0.039807 0.004341 -0.004802 4.938306 0.389067 0.391120 5 H -0.002217 -0.000023 0.003716 0.389067 0.506153 -0.024004 6 H 0.003543 -0.000158 -0.000042 0.391120 -0.024004 0.505059 7 H -0.005795 0.000337 -0.000241 0.389126 -0.021558 -0.022301 8 C -0.035589 0.000323 -0.000502 -0.043565 -0.002716 -0.003289 9 H -0.003344 0.003942 -0.000398 0.003939 0.000042 -0.000009 10 H 0.002800 -0.000068 -0.000247 -0.002437 -0.000519 0.003098 11 H -0.002556 -0.000733 0.004630 -0.003422 0.003254 -0.000320 12 C -0.033151 -0.005393 0.004593 -0.046618 0.003874 -0.003238 13 H -0.003737 0.000187 0.000225 -0.002800 0.000042 -0.000539 14 H 0.003678 -0.000040 -0.000144 -0.003365 0.000018 0.003396 15 H -0.002092 0.003612 -0.000034 0.003936 -0.000202 0.000049 16 N 0.165864 -0.039512 -0.048969 0.234236 -0.030265 -0.029296 17 O 0.274789 -0.025111 -0.037689 -0.004473 -0.000240 0.000073 18 H -0.025490 -0.011227 0.005453 0.000025 0.000003 -0.000005 7 8 9 10 11 12 1 C -0.005795 -0.035589 -0.003344 0.002800 -0.002556 -0.033151 2 H 0.000337 0.000323 0.003942 -0.000068 -0.000733 -0.005393 3 H -0.000241 -0.000502 -0.000398 -0.000247 0.004630 0.004593 4 C 0.389126 -0.043565 0.003939 -0.002437 -0.003422 -0.046618 5 H -0.021558 -0.002716 0.000042 -0.000519 0.003254 0.003874 6 H -0.022301 -0.003289 -0.000009 0.003098 -0.000320 -0.003238 7 H 0.474007 0.003707 -0.000182 0.000007 0.000017 -0.003007 8 C 0.003707 4.920456 0.389133 0.391294 0.389735 -0.042115 9 H -0.000182 0.389133 0.506253 -0.023207 -0.023643 -0.003090 10 H 0.000007 0.391294 -0.023207 0.496953 -0.023135 -0.003454 11 H 0.000017 0.389735 -0.023643 -0.023135 0.501413 0.004072 12 C -0.003007 -0.042115 -0.003090 -0.003454 0.004072 4.942831 13 H 0.003213 0.004100 0.000036 -0.000054 -0.000187 0.386630 14 H -0.000307 -0.002642 -0.000388 0.002949 0.000011 0.392157 15 H 0.000014 -0.003162 0.003267 -0.000342 0.000004 0.387537 16 N -0.028628 0.232374 -0.029719 -0.027548 -0.029921 0.225055 17 O 0.011013 0.002112 0.000026 -0.000081 0.000045 -0.000086 18 H -0.000288 -0.000083 -0.000013 0.000003 0.000004 0.001971 13 14 15 16 17 18 1 C -0.003737 0.003678 -0.002092 0.165864 0.274789 -0.025490 2 H 0.000187 -0.000040 0.003612 -0.039512 -0.025111 -0.011227 3 H 0.000225 -0.000144 -0.000034 -0.048969 -0.037689 0.005453 4 C -0.002800 -0.003365 0.003936 0.234236 -0.004473 0.000025 5 H 0.000042 0.000018 -0.000202 -0.030265 -0.000240 0.000003 6 H -0.000539 0.003396 0.000049 -0.029296 0.000073 -0.000005 7 H 0.003213 -0.000307 0.000014 -0.028628 0.011013 -0.000288 8 C 0.004100 -0.002642 -0.003162 0.232374 0.002112 -0.000083 9 H 0.000036 -0.000388 0.003267 -0.029719 0.000026 -0.000013 10 H -0.000054 0.002949 -0.000342 -0.027548 -0.000081 0.000003 11 H -0.000187 0.000011 0.000004 -0.029921 0.000045 0.000004 12 C 0.386630 0.392157 0.387537 0.225055 -0.000086 0.001971 13 H 0.498297 -0.021881 -0.023879 -0.032513 0.010587 0.000199 14 H -0.021881 0.493671 -0.023182 -0.028514 0.000204 -0.000018 15 H -0.023879 -0.023182 0.514749 -0.030478 -0.000482 -0.000044 16 N -0.032513 -0.028514 -0.030478 6.962882 -0.062573 0.000484 17 O 0.010587 0.000204 -0.000482 -0.062573 8.022519 0.297603 18 H 0.000199 -0.000018 -0.000044 0.000484 0.297603 0.377005 Mulliken charges: 1 1 C 0.180131 2 H 0.160308 3 H 0.174699 4 C -0.202807 5 H 0.175574 6 H 0.176863 7 H 0.200868 8 C -0.199571 9 H 0.177354 10 H 0.183990 11 H 0.180734 12 C -0.208566 13 H 0.182074 14 H 0.184397 15 H 0.170730 16 N -0.402960 17 O -0.488237 18 H 0.354419 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.515138 4 C 0.350498 8 C 0.342506 12 C 0.328635 16 N -0.402960 17 O -0.133818 Electronic spatial extent (au): = 608.4947 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4718 Y= 0.7912 Z= -1.3298 Tot= 2.1355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4179 YY= -30.0459 ZZ= -30.4807 XY= -2.8364 XZ= 3.0355 YZ= -0.3201 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2303 YY= -0.3977 ZZ= -0.8326 XY= -2.8364 XZ= 3.0355 YZ= -0.3201 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8243 YYY= 1.2249 ZZZ= 0.5272 XYY= -1.6944 XXY= 7.7755 XXZ= -7.8184 XZZ= -0.7733 YZZ= -0.3572 YYZ= -0.6130 XYZ= 1.4752 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2970 YYYY= -175.1744 ZZZZ= -176.0539 XXXY= -22.9529 XXXZ= 16.1603 YYYX= -1.3466 YYYZ= -0.9116 ZZZX= 1.9224 ZZZY= -3.3660 XXYY= -82.0871 XXZZ= -82.6853 YYZZ= -62.5894 XXYZ= 1.0216 YYXZ= 1.2782 ZZXY= -1.5980 N-N= 2.849030023968D+02 E-N=-1.231891969798D+03 KE= 2.866399985954D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.351297 29.027822 2 O -14.637520 21.960084 3 O -10.470743 15.888914 4 O -10.412722 15.883937 5 O -10.410947 15.883881 6 O -10.404204 15.883934 7 O -1.244062 2.354242 8 O -1.175403 1.984248 9 O -0.924907 1.422265 10 O -0.919499 1.421120 11 O -0.903879 1.626814 12 O -0.803283 1.580167 13 O -0.734595 1.536330 14 O -0.708021 1.244257 15 O -0.697211 1.266446 16 O -0.669453 1.337190 17 O -0.635624 1.333504 18 O -0.603441 1.141978 19 O -0.594831 1.252827 20 O -0.583685 1.358653 21 O -0.577587 1.185331 22 O -0.574787 1.227177 23 O -0.572420 1.230946 24 O -0.529286 2.013825 25 O -0.487633 2.274110 26 V -0.124596 1.110294 27 V -0.097227 1.335546 28 V -0.068004 1.404221 29 V -0.064434 1.357634 30 V -0.061571 1.746547 31 V -0.050454 1.449772 32 V -0.028785 1.350250 33 V -0.025049 1.388456 34 V -0.018794 1.511882 35 V -0.011972 1.090929 36 V 0.000222 1.312438 37 V 0.006034 1.112145 38 V 0.010625 1.308616 39 V 0.023064 1.305758 40 V 0.037355 1.154772 41 V 0.046710 1.134409 42 V 0.074887 1.979587 43 V 0.290504 1.712135 44 V 0.296775 1.832663 45 V 0.300730 1.836777 46 V 0.313368 1.716646 47 V 0.332303 2.453722 48 V 0.372707 2.480407 49 V 0.421980 1.880014 50 V 0.430431 1.804070 51 V 0.464826 1.872813 52 V 0.537989 2.608819 53 V 0.547890 2.596606 54 V 0.562622 2.770596 55 V 0.584419 2.220323 56 V 0.596181 2.353922 57 V 0.623995 2.256312 58 V 0.644489 2.400598 59 V 0.664575 2.331131 60 V 0.667794 2.386508 61 V 0.683963 2.185524 62 V 0.694515 2.308975 63 V 0.708257 2.312250 64 V 0.722077 2.208037 65 V 0.731606 2.517606 66 V 0.740128 2.492996 67 V 0.742172 2.439862 68 V 0.756606 2.544370 69 V 0.775126 2.530853 70 V 0.780950 2.531542 71 V 0.833731 2.829735 72 V 0.899185 3.144137 73 V 0.990817 2.654033 74 V 1.038166 2.401601 75 V 1.060799 2.419595 76 V 1.192555 2.555482 77 V 1.260179 2.474392 78 V 1.268259 2.487942 79 V 1.278072 2.570886 80 V 1.306435 2.569938 81 V 1.314732 2.586199 82 V 1.429366 2.723810 83 V 1.431980 2.726908 84 V 1.551768 3.181532 85 V 1.602219 3.023316 86 V 1.607950 3.089603 87 V 1.629646 3.177536 88 V 1.637263 3.129749 89 V 1.649738 3.208059 90 V 1.656241 2.979566 91 V 1.689703 3.239906 92 V 1.699206 3.456463 93 V 1.723305 3.259446 94 V 1.824004 2.908249 95 V 1.825218 3.008695 96 V 1.836832 2.911491 97 V 1.857738 3.312315 98 V 1.863253 3.238922 99 V 1.878731 3.248437 100 V 1.892878 3.426672 101 V 1.908209 3.285432 102 V 1.912877 3.223379 103 V 1.917193 3.300888 104 V 1.931458 3.177039 105 V 1.934992 3.318415 106 V 2.053226 3.507238 107 V 2.111066 3.442016 108 V 2.119339 3.458647 109 V 2.143726 3.476939 110 V 2.204324 3.393177 111 V 2.224214 3.407214 112 V 2.231170 3.433892 113 V 2.271023 3.528763 114 V 2.399124 3.662555 115 V 2.406613 3.749793 116 V 2.417548 3.647199 117 V 2.448391 3.593858 118 V 2.451057 3.622834 119 V 2.461271 3.714858 120 V 2.476814 3.640821 121 V 2.489367 3.754620 122 V 2.505352 3.879213 123 V 2.529998 3.877242 124 V 2.637008 4.286678 125 V 2.669040 3.798128 126 V 2.684643 3.958187 127 V 2.702022 3.959900 128 V 2.734527 4.104626 129 V 2.744356 4.158830 130 V 2.747783 4.175840 131 V 2.768336 4.278097 132 V 2.818460 4.288237 133 V 2.976199 4.922264 134 V 3.039639 4.970704 135 V 3.049532 4.958358 136 V 3.068251 5.015626 137 V 3.210168 5.058739 138 V 3.221853 5.096992 139 V 3.223516 5.208025 140 V 3.238827 5.190568 141 V 3.255829 5.142535 142 V 3.282851 5.637065 143 V 3.311190 5.197554 144 V 3.333460 5.347071 145 V 3.797583 9.892510 146 V 3.987781 10.414296 147 V 4.311967 10.166177 148 V 4.334682 10.116033 149 V 4.340115 10.137240 150 V 4.347377 10.183568 Total kinetic energy from orbitals= 2.866399985954D+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: Molecule Name 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) 1.99939 -10.36053 2 C 1 S Val( 2S) 1.01814 -0.45916 3 C 1 S Ryd( 3S) 0.00457 1.04919 4 C 1 S Ryd( 4S) 0.00008 4.14402 5 C 1 px Val( 2p) 0.67558 -0.26021 6 C 1 px Ryd( 3p) 0.00604 0.44331 7 C 1 py Val( 2p) 1.12772 -0.30096 8 C 1 py Ryd( 3p) 0.00345 0.54299 9 C 1 pz Val( 2p) 1.06378 -0.28890 10 C 1 pz Ryd( 3p) 0.00470 0.56259 11 C 1 dxy Ryd( 3d) 0.00161 1.95367 12 C 1 dxz Ryd( 3d) 0.00176 2.00734 13 C 1 dyz Ryd( 3d) 0.00088 1.94012 14 C 1 dx2y2 Ryd( 3d) 0.00228 2.17320 15 C 1 dz2 Ryd( 3d) 0.00159 2.26569 16 H 2 S Val( 1S) 0.76101 -0.11536 17 H 2 S Ryd( 2S) 0.00098 0.45771 18 H 2 px Ryd( 2p) 0.00006 2.15290 19 H 2 py Ryd( 2p) 0.00007 2.23073 20 H 2 pz Ryd( 2p) 0.00045 2.79229 21 H 3 S Val( 1S) 0.74922 -0.09730 22 H 3 S Ryd( 2S) 0.00120 0.46593 23 H 3 px Ryd( 2p) 0.00004 2.15525 24 H 3 py Ryd( 2p) 0.00047 2.81694 25 H 3 pz Ryd( 2p) 0.00006 2.24667 26 C 4 S Cor( 1S) 1.99946 -10.28105 27 C 4 S Val( 2S) 1.11565 -0.46698 28 C 4 S Ryd( 3S) 0.00133 1.11953 29 C 4 S Ryd( 4S) 0.00002 4.14319 30 C 4 px Val( 2p) 1.29232 -0.29195 31 C 4 px Ryd( 3p) 0.00333 0.53694 32 C 4 py Val( 2p) 1.25070 -0.28968 33 C 4 py Ryd( 3p) 0.00318 0.52469 34 C 4 pz Val( 2p) 0.81825 -0.25648 35 C 4 pz Ryd( 3p) 0.00343 0.41686 36 C 4 dxy Ryd( 3d) 0.00050 2.08027 37 C 4 dxz Ryd( 3d) 0.00057 2.14049 38 C 4 dyz Ryd( 3d) 0.00047 1.94879 39 C 4 dx2y2 Ryd( 3d) 0.00085 2.29444 40 C 4 dz2 Ryd( 3d) 0.00132 2.10988 41 H 5 S Val( 1S) 0.73333 -0.08689 42 H 5 S Ryd( 2S) 0.00050 0.48620 43 H 5 px Ryd( 2p) 0.00006 2.18256 44 H 5 py Ryd( 2p) 0.00038 2.83609 45 H 5 pz Ryd( 2p) 0.00006 2.11099 46 H 6 S Val( 1S) 0.73255 -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 2.27760 50 H 6 pz Ryd( 2p) 0.00014 2.23410 51 H 7 S Val( 1S) 0.71599 -0.06909 52 H 7 S Ryd( 2S) 0.00104 0.50176 53 H 7 px Ryd( 2p) 0.00030 2.63809 54 H 7 py Ryd( 2p) 0.00007 2.25234 55 H 7 pz Ryd( 2p) 0.00015 2.27353 56 C 8 S Cor( 1S) 1.99946 -10.28951 57 C 8 S Val( 2S) 1.11158 -0.47377 58 C 8 S Ryd( 3S) 0.00117 1.11091 59 C 8 S Ryd( 4S) 0.00002 4.13711 60 C 8 px Val( 2p) 0.98839 -0.27740 61 C 8 px Ryd( 3p) 0.00304 0.45116 62 C 8 py Val( 2p) 1.21430 -0.29488 63 C 8 py Ryd( 3p) 0.00308 0.50601 64 C 8 pz Val( 2p) 1.16428 -0.29066 65 C 8 pz Ryd( 3p) 0.00308 0.49396 66 C 8 dxy Ryd( 3d) 0.00062 1.99343 67 C 8 dxz Ryd( 3d) 0.00088 2.06748 68 C 8 dyz Ryd( 3d) 0.00047 1.98600 69 C 8 dx2y2 Ryd( 3d) 0.00095 2.24702 70 C 8 dz2 Ryd( 3d) 0.00083 2.24641 71 H 9 S Val( 1S) 0.73251 -0.09409 72 H 9 S Ryd( 2S) 0.00058 0.47720 73 H 9 px Ryd( 2p) 0.00006 2.12765 74 H 9 py Ryd( 2p) 0.00007 2.20555 75 H 9 pz Ryd( 2p) 0.00038 2.77426 76 H 10 S Val( 1S) 0.72511 -0.08821 77 H 10 S Ryd( 2S) 0.00055 0.47399 78 H 10 px Ryd( 2p) 0.00033 2.62531 79 H 10 py Ryd( 2p) 0.00008 2.23321 80 H 10 pz Ryd( 2p) 0.00009 2.26016 81 H 11 S Val( 1S) 0.73010 -0.09187 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 2.83062 85 H 11 pz Ryd( 2p) 0.00005 2.15528 86 C 12 S Cor( 1S) 1.99946 -10.28746 87 C 12 S Val( 2S) 1.11199 -0.47225 88 C 12 S Ryd( 3S) 0.00128 1.10860 89 C 12 S Ryd( 4S) 0.00002 4.13892 90 C 12 px Val( 2p) 1.29134 -0.30019 91 C 12 px Ryd( 3p) 0.00357 0.52140 92 C 12 py Val( 2p) 0.79530 -0.26065 93 C 12 py Ryd( 3p) 0.00344 0.39869 94 C 12 pz Val( 2p) 1.28056 -0.29832 95 C 12 pz Ryd( 3p) 0.00314 0.52807 96 C 12 dxy Ryd( 3d) 0.00045 2.04471 97 C 12 dxz Ryd( 3d) 0.00062 2.15992 98 C 12 dyz Ryd( 3d) 0.00038 1.98122 99 C 12 dx2y2 Ryd( 3d) 0.00129 2.13362 100 C 12 dz2 Ryd( 3d) 0.00099 2.22371 101 H 13 S Val( 1S) 0.72711 -0.08705 102 H 13 S Ryd( 2S) 0.00139 0.48945 103 H 13 px Ryd( 2p) 0.00025 2.58337 104 H 13 py Ryd( 2p) 0.00013 2.20032 105 H 13 pz Ryd( 2p) 0.00014 2.33877 106 H 14 S Val( 1S) 0.72688 -0.08819 107 H 14 S Ryd( 2S) 0.00050 0.47608 108 H 14 px Ryd( 2p) 0.00027 2.64453 109 H 14 py Ryd( 2p) 0.00012 2.19454 110 H 14 pz Ryd( 2p) 0.00010 2.27758 111 H 15 S Val( 1S) 0.73692 -0.09747 112 H 15 S Ryd( 2S) 0.00053 0.47598 113 H 15 px Ryd( 2p) 0.00006 2.16942 114 H 15 py Ryd( 2p) 0.00010 2.14581 115 H 15 pz Ryd( 2p) 0.00035 2.78328 116 N 16 S Cor( 1S) 1.99949 -14.46977 117 N 16 S Val( 2S) 1.27221 -0.81622 118 N 16 S Ryd( 3S) 0.00100 1.51661 119 N 16 S Ryd( 4S) 0.00003 3.90278 120 N 16 px Val( 2p) 1.35128 -0.49131 121 N 16 px Ryd( 3p) 0.00048 0.78588 122 N 16 py Val( 2p) 1.34179 -0.48965 123 N 16 py Ryd( 3p) 0.00061 0.80143 124 N 16 pz Val( 2p) 1.34970 -0.48994 125 N 16 pz Ryd( 3p) 0.00060 0.80492 126 N 16 dxy Ryd( 3d) 0.00082 1.89541 127 N 16 dxz Ryd( 3d) 0.00094 1.96043 128 N 16 dyz Ryd( 3d) 0.00078 1.84108 129 N 16 dx2y2 Ryd( 3d) 0.00091 2.09241 130 N 16 dz2 Ryd( 3d) 0.00095 2.08433 131 O 17 S Cor( 1S) 1.99981 -19.16047 132 O 17 S Val( 2S) 1.66980 -1.07333 133 O 17 S Ryd( 3S) 0.00102 1.32590 134 O 17 S Ryd( 4S) 0.00002 3.52349 135 O 17 px Val( 2p) 1.58248 -0.48113 136 O 17 px Ryd( 3p) 0.00198 0.91810 137 O 17 py Val( 2p) 1.70564 -0.47970 138 O 17 py Ryd( 3p) 0.00196 0.95918 139 O 17 pz Val( 2p) 1.75528 -0.49429 140 O 17 pz Ryd( 3p) 0.00132 0.92625 141 O 17 dxy Ryd( 3d) 0.00080 2.19781 142 O 17 dxz Ryd( 3d) 0.00132 2.19002 143 O 17 dyz Ryd( 3d) 0.00152 2.16293 144 O 17 dx2y2 Ryd( 3d) 0.00046 2.00840 145 O 17 dz2 Ryd( 3d) 0.00203 1.86972 146 H 18 S Val( 1S) 0.47551 -0.01569 147 H 18 S Ryd( 2S) 0.00097 0.45389 148 H 18 px Ryd( 2p) 0.00087 2.32536 149 H 18 py Ryd( 2p) 0.00101 2.51246 150 H 18 pz Ryd( 2p) 0.00091 2.40200 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.08844 1.99939 3.88522 0.02695 5.91156 H 2 0.23743 0.00000 0.76101 0.00156 0.76257 H 3 0.24902 0.00000 0.74922 0.00177 0.75098 C 4 -0.49139 1.99946 4.47692 0.01501 6.49139 H 5 0.26566 0.00000 0.73333 0.00101 0.73434 H 6 0.26645 0.00000 0.73255 0.00100 0.73355 H 7 0.28245 0.00000 0.71599 0.00156 0.71755 C 8 -0.49215 1.99946 4.47855 0.01414 6.49215 H 9 0.26640 0.00000 0.73251 0.00109 0.73360 H 10 0.27384 0.00000 0.72511 0.00105 0.72616 H 11 0.26882 0.00000 0.73010 0.00108 0.73118 C 12 -0.49383 1.99946 4.47919 0.01518 6.49383 H 13 0.27099 0.00000 0.72711 0.00190 0.72901 H 14 0.27212 0.00000 0.72688 0.00099 0.72788 H 15 0.26205 0.00000 0.73692 0.00104 0.73795 N 16 -0.32161 1.99949 5.31498 0.00714 7.32161 O 17 -0.72544 1.99981 6.71320 0.01244 8.72544 H 18 0.52074 0.00000 0.47551 0.00375 0.47926 ======================================================================= * Total * 1.00000 11.99708 37.89428 0.10865 50.00000 Natural Population -------------------------------------------------------- Core 11.99708 ( 99.9756% of 12) Valence 37.89428 ( 99.7218% of 38) Natural Minimal Basis 49.89135 ( 99.7827% of 50) Natural Rydberg Basis 0.10865 ( 0.2173% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) H 2 1S( 0.76) H 3 1S( 0.75) C 4 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 5 1S( 0.73) H 6 1S( 0.73) H 7 1S( 0.72) C 8 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 9 1S( 0.73) H 10 1S( 0.73) H 11 1S( 0.73) C 12 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 13 1S( 0.73) H 14 1S( 0.73) H 15 1S( 0.74) 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 49.69150 0.30850 6 17 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99706 ( 99.976% of 12) Valence Lewis 37.69444 ( 99.196% of 38) ================== ============================ Total Lewis 49.69150 ( 99.383% of 50) ----------------------------------------------------- Valence non-Lewis 0.24576 ( 0.492% of 50) Rydberg non-Lewis 0.06274 ( 0.125% of 50) ================== ============================ Total non-Lewis 0.30850 ( 0.617% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99024) BD ( 1) C 1 - H 2 ( 62.33%) 0.7895* C 1 s( 28.24%)p 2.54( 71.70%)d 0.00( 0.06%) 0.0000 -0.5311 -0.0173 0.0002 0.0075 0.0157 -0.2182 0.0249 0.8175 -0.0092 -0.0006 0.0025 0.0125 0.0032 -0.0216 ( 37.67%) 0.6137* H 2 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0034 -0.0010 0.0029 -0.0233 2. (1.98441) BD ( 1) C 1 - H 3 ( 62.92%) 0.7932* C 1 s( 27.90%)p 2.58( 72.04%)d 0.00( 0.06%) 0.0002 -0.5281 -0.0120 0.0000 -0.0358 0.0295 0.8388 -0.0147 -0.1190 0.0166 0.0051 -0.0013 0.0076 0.0215 0.0092 ( 37.08%) 0.6089* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0046 -0.0016 -0.0233 0.0016 3. (1.98195) BD ( 1) C 1 - N 16 ( 32.72%) 0.5720* C 1 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 -0.3668 -0.0077 -0.3823 -0.0037 -0.0246 -0.0250 -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 0.3138 -0.0015 0.3444 -0.0027 -0.0092 -0.0106 -0.0043 -0.0088 0.0045 4. (1.99697) BD ( 1) C 1 - O 17 ( 33.90%) 0.5822* C 1 s( 23.72%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0507 0.0000 -0.6916 -0.0486 0.3337 0.0029 0.4097 0.0231 -0.0281 -0.0317 0.0156 0.0185 -0.0073 ( 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 -0.2689 -0.0071 -0.4228 -0.0002 -0.0058 -0.0233 0.0010 0.0135 0.0059 5. (1.99083) BD ( 1) C 4 - H 5 ( 63.30%) 0.7956* C 4 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 0.8562 -0.0075 -0.0360 -0.0261 0.0022 0.0000 -0.0026 0.0195 0.0118 ( 36.70%) 0.6058* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0011 -0.0223 0.0056 6. (1.99049) BD ( 1) C 4 - H 6 ( 63.32%) 0.7958* C 4 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 0.3610 -0.0129 0.3356 0.0201 0.0150 0.0099 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 7. (1.99057) BD ( 1) C 4 - H 7 ( 64.22%) 0.8014* C 4 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0037 -0.0003 -0.7102 0.0135 0.2871 -0.0126 0.3782 0.0170 -0.0122 -0.0116 0.0053 0.0114 -0.0074 ( 35.78%) 0.5982* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 0.0187 -0.0057 -0.0124 8. (1.98442) BD ( 1) C 4 - N 16 ( 33.59%) 0.5796* C 4 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 0.2302 0.0106 -0.8592 -0.0363 -0.0005 0.0027 -0.0175 -0.0023 0.0364 ( 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 -0.2268 0.0001 0.8322 0.0007 -0.0007 0.0020 -0.0075 -0.0009 0.0157 9. (1.99084) BD ( 1) C 8 - H 9 ( 63.35%) 0.7959* C 8 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 -0.2522 0.0140 0.8181 -0.0008 0.0015 -0.0056 0.0126 0.0020 -0.0182 ( 36.65%) 0.6054* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0026 0.0046 -0.0224 10. (1.99028) BD ( 1) C 8 - H 10 ( 63.69%) 0.7981* C 8 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 0.2981 -0.0156 0.3656 -0.0193 0.0121 0.0149 0.0071 0.0086 -0.0033 ( 36.31%) 0.6025* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0211 -0.0057 -0.0071 11. (1.99060) BD ( 1) C 8 - H 11 ( 63.47%) 0.7967* C 8 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 -0.5129 -0.0036 0.0004 0.0445 -0.0224 0.8544 -0.0047 -0.0614 0.0135 -0.0052 0.0001 0.0048 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 12. (1.98455) BD ( 1) C 8 - N 16 ( 34.07%) 0.5837* C 8 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 0.3406 0.0153 0.4374 0.0200 -0.0208 -0.0266 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 -0.3313 0.0002 -0.4281 0.0002 -0.0091 -0.0123 0.0060 0.0076 -0.0025 13. (1.99098) BD ( 1) C 12 - H 13 ( 63.67%) 0.7980* C 12 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 0.2960 0.0201 0.4266 -0.0080 -0.0081 -0.0163 0.0052 0.0121 -0.0019 ( 36.33%) 0.6027* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 0.0168 -0.0108 -0.0111 14. (1.99046) BD ( 1) C 12 - H 14 ( 63.61%) 0.7976* C 12 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 0.2882 0.0205 0.3428 -0.0084 0.0084 0.0140 0.0041 0.0141 -0.0052 ( 36.39%) 0.6032* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0180 -0.0115 -0.0082 15. (1.99111) BD ( 1) C 12 - H 15 ( 63.13%) 0.7945* C 12 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 -0.1995 -0.0241 0.8338 -0.0119 0.0002 -0.0023 0.0054 -0.0002 -0.0224 ( 36.87%) 0.6072* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0005 0.0096 -0.0208 16. (1.98524) BD ( 1) C 12 - N 16 ( 34.06%) 0.5836* C 12 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 -0.8857 -0.0377 0.0658 0.0032 0.0002 0.0002 -0.0050 -0.0345 -0.0199 ( 65.94%) 0.8120* N 16 s( 25.47%)p 2.92( 74.49%)d 0.00( 0.03%) 0.0000 0.5047 -0.0036 0.0001 -0.0013 0.0005 0.8602 0.0020 -0.0711 -0.0001 0.0007 -0.0003 -0.0026 -0.0154 -0.0088 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 -0.4311 -0.0283 0.6328 0.0164 -0.4368 0.0093 -0.0049 0.0036 -0.0224 -0.0099 0.0100 ( 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. (1.99939) CR ( 1) C 1 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 19. (1.99946) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 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 0.0003 0.0000 0.0000 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. (1.97911) LP ( 1) O 17 s( 45.49%)p 1.20( 54.44%)d 0.00( 0.07%) 0.0000 0.6743 0.0111 0.0009 -0.2784 -0.0037 -0.2511 0.0063 0.6354 -0.0069 -0.0112 0.0136 0.0122 0.0017 -0.0168 25. (1.90251) LP ( 2) O 17 s( 0.13%)p99.99( 99.75%)d 0.88( 0.12%) 0.0001 0.0360 0.0072 -0.0006 0.5567 -0.0087 0.6800 -0.0085 0.4743 -0.0063 0.0147 -0.0096 -0.0154 0.0019 -0.0251 26. (0.00541) RY*( 1) C 1 s( 2.22%)p33.72( 74.85%)d10.33( 22.93%) 0.0000 -0.0277 0.1308 0.0658 0.0463 -0.6735 0.0043 -0.2955 0.0171 0.4529 -0.2089 -0.0242 0.1589 -0.3330 0.2212 27. (0.00514) RY*( 2) C 1 s( 31.46%)p 1.61( 50.58%)d 0.57( 17.96%) 0.0000 0.0113 0.5606 -0.0151 -0.0094 -0.0984 0.0433 0.0208 0.0260 -0.7022 -0.1193 -0.1330 0.1417 -0.3458 0.0899 28. (0.00280) RY*( 3) C 1 s( 5.80%)p14.27( 82.86%)d 1.95( 11.34%) 0.0000 0.0171 0.2372 -0.0383 -0.0149 0.4118 -0.0187 -0.8091 0.0344 0.0503 -0.0773 -0.0862 -0.0376 0.2217 0.2223 29. (0.00163) RY*( 4) C 1 s( 12.74%)p 1.30( 16.61%)d 5.54( 70.65%) 0.0000 0.0061 0.3527 -0.0549 -0.0130 0.0503 -0.0032 0.3028 0.0175 0.2671 0.5566 -0.3854 0.0006 0.1194 0.4836 30. (0.00103) RY*( 5) C 1 s( 39.51%)p 0.12( 4.87%)d 1.41( 55.62%) 0.0000 0.0065 0.6236 0.0785 -0.0397 -0.0923 0.0122 0.0573 0.0143 0.1870 0.1324 0.6022 -0.1296 0.2502 -0.3109 31. (0.00064) RY*( 6) C 1 s( 0.90%)p47.19( 42.63%)d62.50( 56.46%) 0.0000 0.0228 0.0675 -0.0629 -0.0297 0.5447 0.0076 0.2123 0.0116 0.2889 -0.2146 0.3425 0.0711 -0.5756 0.2549 32. (0.00011) RY*( 7) C 1 s( 35.50%)p 0.37( 13.23%)d 1.44( 51.28%) 0.0000 0.0053 0.2256 0.5514 0.0157 0.2230 -0.0012 0.1238 -0.0101 0.2586 -0.2703 -0.4808 0.1838 0.0041 -0.4180 33. (0.00002) RY*( 8) C 1 s( 1.34%)p 7.61( 10.18%)d66.21( 88.49%) 34. (0.00001) RY*( 9) C 1 s( 0.78%)p 0.73( 0.57%)d99.99( 98.66%) 35. (0.00000) RY*(10) C 1 s( 69.62%)p 0.06( 4.32%)d 0.37( 26.06%) 36. (0.00100) RY*( 1) H 2 s( 98.27%)p 0.02( 1.73%) -0.0011 0.9913 -0.0887 0.0325 -0.0917 37. (0.00008) RY*( 2) H 2 s( 0.18%)p99.99( 99.82%) 38. (0.00004) RY*( 3) H 2 s( 1.12%)p88.16( 98.88%) 39. (0.00001) RY*( 4) H 2 s( 0.49%)p99.99( 99.51%) 40. (0.00124) RY*( 1) H 3 s( 97.63%)p 0.02( 2.37%) -0.0016 0.9881 -0.0424 -0.1158 0.0922 41. (0.00006) RY*( 2) H 3 s( 0.22%)p99.99( 99.78%) 42. (0.00003) RY*( 3) H 3 s( 1.47%)p66.81( 98.53%) 43. (0.00001) RY*( 4) H 3 s( 0.73%)p99.99( 99.27%) 44. (0.00335) RY*( 1) C 4 s( 0.31%)p99.99( 92.26%)d23.68( 7.43%) 0.0000 -0.0024 0.0558 -0.0037 0.0168 0.8247 0.0124 0.4483 -0.0033 0.2026 -0.0128 -0.2306 -0.1144 -0.0746 -0.0478 45. (0.00310) RY*( 2) C 4 s( 0.01%)p99.99( 90.86%)d99.99( 9.12%) 0.0000 -0.0007 0.0121 0.0010 0.0119 0.4856 -0.0172 -0.7883 -0.0060 -0.2258 0.0082 -0.1537 0.1965 0.1261 0.1142 46. (0.00162) RY*( 3) C 4 s( 52.44%)p 0.87( 45.67%)d 0.04( 1.90%) 0.0000 -0.0073 0.7241 -0.0001 -0.0051 -0.0632 0.0116 -0.2124 -0.0448 0.6367 0.0062 0.0789 -0.0271 0.0282 0.1058 47. (0.00031) RY*( 4) C 4 s( 42.39%)p 1.17( 49.72%)d 0.19( 7.88%) 0.0000 0.0148 0.6266 0.1764 0.0051 -0.0178 -0.0081 0.2022 0.0317 -0.6745 -0.0273 -0.0829 -0.1179 -0.0616 0.2314 48. (0.00004) RY*( 5) C 4 s( 8.51%)p 0.38( 3.27%)d10.36( 88.22%) 49. (0.00002) RY*( 6) C 4 s( 0.74%)p 8.99( 6.65%)d99.99( 92.61%) 50. (0.00002) RY*( 7) C 4 s( 0.02%)p99.99( 6.83%)d99.99( 93.16%) 51. (0.00001) RY*( 8) C 4 s( 2.73%)p 0.82( 2.23%)d34.76( 95.04%) 52. (0.00001) RY*( 9) C 4 s( 0.39%)p 0.89( 0.34%)d99.99( 99.27%) 53. (0.00000) RY*(10) C 4 s( 92.43%)p 0.03( 2.52%)d 0.05( 5.05%) 54. (0.00051) RY*( 1) H 5 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 0.0009 -0.0334 0.0198 55. (0.00006) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 5 s( 0.01%)p 1.00( 99.99%) 57. (0.00000) RY*( 4) H 5 s( 0.20%)p99.99( 99.80%) 58. (0.00050) RY*( 1) H 6 s( 99.87%)p 0.00( 0.13%) 0.0002 0.9994 0.0308 0.0075 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. (0.00105) RY*( 1) H 7 s( 98.83%)p 0.01( 1.17%) -0.0019 0.9941 0.0693 0.0046 0.0830 63. (0.00007) RY*( 2) H 7 s( 1.13%)p87.21( 98.87%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00001) RY*( 4) H 7 s( 0.09%)p99.99( 99.91%) 66. (0.00303) RY*( 1) C 8 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 -0.7679 0.0126 0.5543 0.1502 -0.1086 -0.0599 0.1400 0.2114 67. (0.00297) RY*( 2) C 8 s( 0.59%)p99.99( 89.70%)d16.51( 9.71%) 0.0000 0.0009 0.0767 0.0020 -0.0184 -0.5575 -0.0083 -0.4422 -0.0119 -0.6246 0.0575 0.0770 -0.0699 0.2284 -0.1756 68. (0.00116) RY*( 3) C 8 s( 60.29%)p 0.63( 37.69%)d 0.03( 2.02%) 0.0000 -0.0063 0.7764 0.0071 -0.0312 0.5257 0.0182 -0.1787 0.0228 -0.2586 -0.0805 -0.0906 0.0659 0.0331 -0.0083 69. (0.00027) RY*( 4) C 8 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 -0.0134 0.3090 -0.0176 0.3973 -0.0899 -0.1096 0.0454 0.0957 -0.0438 70. (0.00003) RY*( 5) C 8 s( 0.89%)p10.26( 9.11%)d99.99( 90.00%) 71. (0.00002) RY*( 6) C 8 s( 2.06%)p 1.16( 2.38%)d46.45( 95.57%) 72. (0.00001) RY*( 7) C 8 s( 2.20%)p 0.13( 0.29%)d44.35( 97.51%) 73. (0.00001) RY*( 8) C 8 s( 1.73%)p 1.13( 1.95%)d55.82( 96.33%) 74. (0.00001) RY*( 9) C 8 s( 0.02%)p99.99( 6.82%)d99.99( 93.17%) 75. (0.00000) RY*(10) C 8 s( 95.56%)p 0.03( 2.61%)d 0.02( 1.83%) 76. (0.00058) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0001 0.9989 0.0300 0.0148 -0.0314 77. (0.00005) RY*( 2) H 9 s( 0.05%)p99.99( 99.95%) 78. (0.00005) RY*( 3) H 9 s( 0.01%)p 1.00( 99.99%) 79. (0.00000) RY*( 4) H 9 s( 0.20%)p99.99( 99.80%) 80. (0.00055) RY*( 1) H 10 s( 99.73%)p 0.00( 0.27%) 0.0004 0.9986 0.0367 0.0217 0.0297 81. (0.00005) RY*( 2) H 10 s( 0.02%)p99.99( 99.98%) 82. (0.00005) RY*( 3) H 10 s( 0.05%)p99.99( 99.95%) 83. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 84. (0.00058) RY*( 1) H 11 s( 99.70%)p 0.00( 0.30%) 0.0001 0.9985 0.0429 -0.0326 0.0074 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. (0.00365) RY*( 1) C 12 s( 0.33%)p99.99( 92.97%)d20.38( 6.70%) 0.0000 -0.0032 0.0572 -0.0033 0.0199 0.8392 -0.0091 0.1885 0.0113 0.4351 -0.2227 -0.0419 -0.1144 0.0117 0.0494 89. (0.00305) RY*( 2) C 12 s( 0.01%)p99.99( 90.10%)d99.99( 9.88%) 0.0000 0.0003 0.0114 -0.0019 -0.0096 -0.4483 0.0010 0.0680 0.0177 0.8337 0.1452 0.0408 -0.2599 -0.0167 0.0908 90. (0.00152) RY*( 3) C 12 s( 50.77%)p 0.93( 47.38%)d 0.04( 1.84%) 0.0000 -0.0069 0.7125 0.0045 -0.0035 -0.1055 -0.0475 0.6684 0.0025 -0.1169 0.0814 0.0178 0.0358 -0.0567 -0.0837 91. (0.00035) RY*( 4) C 12 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 -0.6793 -0.0022 0.0799 -0.1407 -0.0296 -0.0506 -0.2501 -0.0982 92. (0.00005) RY*( 5) C 12 s( 3.32%)p 2.49( 8.29%)d26.62( 88.39%) 93. (0.00002) RY*( 6) C 12 s( 1.89%)p 4.17( 7.89%)d47.66( 90.22%) 94. (0.00001) RY*( 7) C 12 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 95. (0.00001) RY*( 8) C 12 s( 2.07%)p 1.67( 3.46%)d45.70( 94.48%) 96. (0.00002) RY*( 9) C 12 s( 15.56%)p 0.05( 0.71%)d 5.38( 83.72%) 97. (0.00000) RY*(10) C 12 s( 82.53%)p 0.03( 2.23%)d 0.18( 15.24%) 98. (0.00140) RY*( 1) H 13 s( 99.12%)p 0.01( 0.88%) -0.0017 0.9956 0.0407 0.0841 0.0093 99. (0.00006) RY*( 2) H 13 s( 0.77%)p99.99( 99.23%) 100. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 13 s( 0.16%)p99.99( 99.84%) 102. (0.00050) RY*( 1) H 14 s( 99.81%)p 0.00( 0.19%) 0.0003 0.9990 0.0362 0.0181 0.0163 103. (0.00005) RY*( 2) H 14 s( 0.01%)p 1.00( 99.99%) 104. (0.00006) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00053) RY*( 1) H 15 s( 99.85%)p 0.00( 0.15%) 0.0002 0.9993 0.0007 0.0154 -0.0349 107. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00001) RY*( 4) H 15 s( 0.20%)p99.99( 99.80%) 110. (0.00128) RY*( 1) N 16 s( 52.84%)p 0.85( 44.91%)d 0.04( 2.25%) 0.0000 0.0011 0.7249 -0.0536 0.0052 -0.1559 0.0035 0.3956 0.0027 0.5179 0.0036 0.0705 0.1030 0.0829 -0.0079 111. (0.00087) RY*( 2) N 16 s( 19.06%)p 3.22( 61.27%)d 1.03( 19.67%) 0.0000 0.0005 0.4312 0.0678 0.0070 0.5721 0.0011 -0.5297 -0.0013 -0.0691 -0.0318 0.4094 0.0790 -0.1305 0.0699 112. (0.00068) RY*( 3) N 16 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 -0.0524 -0.0031 -0.1223 0.7464 -0.4734 -0.3077 0.0435 0.1354 113. (0.00065) RY*( 4) N 16 s( 0.84%)p 0.52( 0.44%)d99.99( 98.72%) 0.0000 0.0004 0.0878 0.0263 0.0023 -0.0347 -0.0059 0.0516 -0.0054 -0.0203 -0.2068 0.2175 -0.9071 -0.0096 -0.2724 114. (0.00058) RY*( 5) N 16 s( 7.87%)p 0.76( 6.01%)d10.94( 86.11%) 0.0000 0.0014 0.2774 0.0421 -0.0161 -0.0782 0.0032 -0.1060 -0.0083 -0.2060 -0.5668 -0.5047 -0.1144 -0.1067 0.5105 115. (0.00055) RY*( 6) N 16 s( 1.28%)p 4.19( 5.37%)d72.72( 93.34%) 0.0000 0.0005 0.1133 0.0028 -0.0064 -0.0508 -0.0152 -0.2039 0.0096 0.0960 -0.0757 -0.3997 0.1209 -0.5793 -0.6463 116. (0.00042) RY*( 7) N 16 s( 3.06%)p 2.02( 6.18%)d29.63( 90.76%) 0.0000 0.0007 0.1447 0.0983 -0.0043 0.0758 0.0115 -0.1865 0.0139 -0.1448 -0.1842 -0.2534 0.1115 0.7768 -0.4400 117. (0.00029) RY*( 8) N 16 s( 8.99%)p 8.91( 80.11%)d 1.21( 10.89%) 0.0000 0.0019 0.2935 0.0614 0.0040 -0.1160 -0.0042 0.4068 0.0028 -0.7888 0.0543 0.1930 0.1582 -0.1369 -0.1580 118. (0.00020) RY*( 9) N 16 s( 2.56%)p34.97( 89.41%)d 3.14( 8.04%) 0.0000 0.0044 0.1596 0.0087 0.0051 -0.7671 0.0009 -0.5484 -0.0029 -0.0694 0.1857 0.1987 0.0006 0.0455 0.0656 119. (0.00001) RY*(10) N 16 s( 97.78%)p 0.02( 1.75%)d 0.00( 0.47%) 120. (0.00185) RY*( 1) O 17 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 0.7566 -0.0021 -0.5208 0.1674 -0.0841 0.0003 0.1305 0.1577 121. (0.00125) RY*( 2) O 17 s( 8.27%)p10.57( 87.34%)d 0.53( 4.40%) 0.0000 -0.0045 0.2873 -0.0098 -0.0043 -0.6001 -0.0071 -0.3390 -0.0077 -0.6310 -0.0267 -0.1279 0.0662 -0.1007 0.1113 122. (0.00015) RY*( 3) O 17 s( 74.90%)p 0.26( 19.24%)d 0.08( 5.85%) 0.0000 0.0004 0.8615 0.0833 -0.0025 -0.1200 0.0000 0.0825 -0.0132 0.4136 0.0758 -0.0225 -0.0386 0.2183 -0.0560 123. (0.00006) RY*( 4) O 17 s( 5.04%)p16.85( 84.94%)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( 1.34%)p 2.07( 2.77%)d71.61( 95.89%) 126. (0.00000) RY*( 7) O 17 s( 2.07%)p 3.19( 6.59%)d44.20( 91.35%) 127. (0.00001) RY*( 8) O 17 s( 0.01%)p 1.00( 4.37%)d21.87( 95.62%) 128. (0.00001) RY*( 9) O 17 s( 5.65%)p 0.82( 4.61%)d15.88( 89.74%) 129. (0.00000) RY*(10) O 17 s( 0.05%)p19.51( 0.91%)d99.99( 99.04%) 130. (0.00123) RY*( 1) H 18 s( 54.83%)p 0.82( 45.17%) 0.0078 0.7404 0.3945 0.5401 0.0663 131. (0.00081) RY*( 2) H 18 s( 21.72%)p 3.60( 78.28%) 0.0094 0.4660 -0.1713 -0.4207 -0.7592 132. (0.00064) RY*( 3) H 18 s( 19.99%)p 4.00( 80.01%) 0.0038 0.4470 -0.7079 -0.1600 0.5228 133. (0.00001) RY*( 4) H 18 s( 3.69%)p26.12( 96.31%) 134. (0.01895) BD*( 1) C 1 - H 2 ( 37.67%) 0.6137* C 1 s( 28.24%)p 2.54( 71.70%)d 0.00( 0.06%) 0.0000 0.5311 0.0173 -0.0002 -0.0075 -0.0157 0.2182 -0.0249 -0.8175 0.0092 0.0006 -0.0025 -0.0125 -0.0032 0.0216 ( 62.33%) -0.7895* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0034 0.0010 -0.0029 0.0233 135. (0.02208) BD*( 1) C 1 - H 3 ( 37.08%) 0.6089* C 1 s( 27.90%)p 2.58( 72.04%)d 0.00( 0.06%) -0.0002 0.5281 0.0120 0.0000 0.0358 -0.0295 -0.8388 0.0147 0.1190 -0.0166 -0.0051 0.0013 -0.0076 -0.0215 -0.0092 ( 62.92%) -0.7932* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0046 0.0016 0.0233 -0.0016 136. (0.08999) BD*( 1) C 1 - N 16 ( 67.28%) 0.8202* C 1 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 -0.3668 -0.0077 -0.3823 -0.0037 -0.0246 -0.0250 -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 0.3138 -0.0015 0.3444 -0.0027 -0.0092 -0.0106 -0.0043 -0.0088 0.0045 137. (0.00724) BD*( 1) C 1 - O 17 ( 66.10%) 0.8130* C 1 s( 23.72%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0507 0.0000 -0.6916 -0.0486 0.3337 0.0029 0.4097 0.0231 -0.0281 -0.0317 0.0156 0.0185 -0.0073 ( 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 -0.2689 -0.0071 -0.4228 -0.0002 -0.0058 -0.0233 0.0010 0.0135 0.0059 138. (0.00475) BD*( 1) C 4 - H 5 ( 36.70%) 0.6058* C 4 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 -0.8562 0.0075 0.0360 0.0261 -0.0022 0.0000 0.0026 -0.0195 -0.0118 ( 63.30%) -0.7956* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0011 0.0223 -0.0056 139. (0.00456) BD*( 1) C 4 - H 6 ( 36.68%) 0.6056* C 4 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 -0.3610 0.0129 -0.3356 -0.0201 -0.0150 -0.0099 -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 140. (0.00645) BD*( 1) C 4 - H 7 ( 35.78%) 0.5982* C 4 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0037 0.0003 0.7102 -0.0135 -0.2871 0.0126 -0.3782 -0.0170 0.0122 0.0116 -0.0053 -0.0114 0.0074 ( 64.22%) -0.8014* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 -0.0187 0.0057 0.0124 141. (0.01841) BD*( 1) C 4 - N 16 ( 66.41%) 0.8149* C 4 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 0.2302 0.0106 -0.8592 -0.0363 -0.0005 0.0027 -0.0175 -0.0023 0.0364 ( 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 -0.2268 0.0001 0.8322 0.0007 -0.0007 0.0020 -0.0075 -0.0009 0.0157 142. (0.00514) BD*( 1) C 8 - H 9 ( 36.65%) 0.6054* C 8 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 0.2522 -0.0140 -0.8181 0.0008 -0.0015 0.0056 -0.0126 -0.0020 0.0182 ( 63.35%) -0.7959* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0026 -0.0046 0.0224 143. (0.00457) BD*( 1) C 8 - H 10 ( 36.31%) 0.6025* C 8 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 -0.2981 0.0156 -0.3656 0.0193 -0.0121 -0.0149 -0.0071 -0.0086 0.0033 ( 63.69%) -0.7981* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0211 0.0057 0.0071 144. (0.00521) BD*( 1) C 8 - H 11 ( 36.53%) 0.6044* C 8 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 0.5129 0.0036 -0.0004 -0.0445 0.0224 -0.8544 0.0047 0.0614 -0.0135 0.0052 -0.0001 -0.0048 -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 145. (0.01702) BD*( 1) C 8 - N 16 ( 65.93%) 0.8120* C 8 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 0.3406 0.0153 0.4374 0.0200 -0.0208 -0.0266 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 -0.3313 0.0002 -0.4281 0.0002 -0.0091 -0.0123 0.0060 0.0076 -0.0025 146. (0.00663) BD*( 1) C 12 - H 13 ( 36.33%) 0.6027* C 12 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 -0.2960 -0.0201 -0.4266 0.0080 0.0081 0.0163 -0.0052 -0.0121 0.0019 ( 63.67%) -0.7980* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 -0.0168 0.0108 0.0111 147. (0.00477) BD*( 1) C 12 - H 14 ( 36.39%) 0.6032* C 12 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 -0.2882 -0.0205 -0.3428 0.0084 -0.0084 -0.0140 -0.0041 -0.0141 0.0052 ( 63.61%) -0.7976* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0180 0.0115 0.0082 148. (0.00504) BD*( 1) C 12 - H 15 ( 36.87%) 0.6072* C 12 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 0.1995 0.0241 -0.8338 0.0119 -0.0002 0.0023 -0.0054 0.0002 0.0224 ( 63.13%) -0.7945* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0005 -0.0096 0.0208 149. (0.01906) BD*( 1) C 12 - N 16 ( 65.94%) 0.8120* C 12 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 -0.8857 -0.0377 0.0658 0.0032 0.0002 0.0002 -0.0050 -0.0345 -0.0199 ( 34.06%) -0.5836* N 16 s( 25.47%)p 2.92( 74.49%)d 0.00( 0.03%) 0.0000 0.5047 -0.0036 0.0001 -0.0013 0.0005 0.8602 0.0020 -0.0711 -0.0001 0.0007 -0.0003 -0.0026 -0.0154 -0.0088 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 0.4311 0.0283 -0.6328 -0.0164 0.4368 -0.0093 0.0049 -0.0036 0.0224 0.0099 -0.0100 ( 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 ======================================================================================== 1. BD ( 1) C 1 - H 2 166.5 82.9 166.5 96.8 3.3 -- -- -- 2. BD ( 1) C 1 - H 3 82.9 274.0 82.9 270.4 3.6 -- -- -- 3. BD ( 1) C 1 - N 16 66.7 23.8 65.0 26.9 3.4 -- -- -- 4. BD ( 1) C 1 - O 17 60.8 156.5 62.0 155.5 1.5 120.7 337.2 1.6 17. BD ( 1) O 17 - H 18 121.7 123.3 118.3 125.3 3.8 -- -- -- 24. LP ( 1) O 17 -- -- 30.7 221.0 -- -- -- -- 25. LP ( 2) O 17 -- -- 61.6 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 /120. RY*( 1) O 17 0.51 1.74 0.027 1. BD ( 1) C 1 - H 2 /141. BD*( 1) C 4 - N 16 2.32 0.80 0.039 2. BD ( 1) C 1 - H 3 /120. RY*( 1) O 17 1.02 1.73 0.038 2. BD ( 1) C 1 - H 3 /149. BD*( 1) C 12 - N 16 2.58 0.79 0.040 2. BD ( 1) C 1 - H 3 /150. BD*( 1) O 17 - H 18 2.22 1.01 0.042 3. BD ( 1) C 1 - N 16 / 44. RY*( 1) C 4 1.22 1.54 0.039 3. BD ( 1) C 1 - N 16 / 67. RY*( 2) C 8 1.29 1.57 0.040 3. BD ( 1) C 1 - N 16 / 88. RY*( 1) C 12 1.16 1.51 0.038 3. BD ( 1) C 1 - N 16 /121. RY*( 2) O 17 0.55 1.80 0.028 3. BD ( 1) C 1 - N 16 /139. BD*( 1) C 4 - H 6 1.19 1.16 0.033 3. BD ( 1) C 1 - N 16 /141. BD*( 1) C 4 - N 16 0.57 0.95 0.021 3. BD ( 1) C 1 - N 16 /143. BD*( 1) C 8 - H 10 1.18 1.16 0.033 3. BD ( 1) C 1 - N 16 /147. BD*( 1) C 12 - H 14 1.23 1.16 0.034 3. BD ( 1) C 1 - N 16 /149. BD*( 1) C 12 - N 16 0.55 0.95 0.020 4. BD ( 1) C 1 - O 17 /145. BD*( 1) C 8 - N 16 0.97 1.14 0.030 5. BD ( 1) C 4 - H 5 /149. BD*( 1) C 12 - N 16 2.67 0.77 0.041 6. BD ( 1) C 4 - H 6 /136. BD*( 1) C 1 - N 16 2.62 0.72 0.040 7. BD ( 1) C 4 - H 7 /145. BD*( 1) C 8 - N 16 2.75 0.77 0.041 8. BD ( 1) C 4 - N 16 / 26. RY*( 1) C 1 0.78 1.78 0.033 8. BD ( 1) C 4 - N 16 / 66. RY*( 1) C 8 0.86 1.60 0.033 8. BD ( 1) C 4 - N 16 / 89. RY*( 2) C 12 0.93 1.60 0.034 8. BD ( 1) C 4 - N 16 /134. BD*( 1) C 1 - H 2 0.77 1.16 0.027 8. BD ( 1) C 4 - N 16 /142. BD*( 1) C 8 - H 9 1.14 1.18 0.033 8. BD ( 1) C 4 - N 16 /145. BD*( 1) C 8 - N 16 0.66 0.97 0.023 8. BD ( 1) C 4 - N 16 /148. BD*( 1) C 12 - H 15 1.15 1.17 0.033 8. BD ( 1) C 4 - N 16 /149. BD*( 1) C 12 - N 16 0.67 0.97 0.023 9. BD ( 1) C 8 - H 9 /141. BD*( 1) C 4 - N 16 2.69 0.78 0.041 10. BD ( 1) C 8 - H 10 /136. BD*( 1) C 1 - N 16 2.59 0.73 0.040 11. BD ( 1) C 8 - H 11 /149. BD*( 1) C 12 - N 16 2.73 0.78 0.041 12. BD ( 1) C 8 - N 16 / 45. RY*( 2) C 4 1.00 1.59 0.036 12. BD ( 1) C 8 - N 16 / 89. RY*( 2) C 12 0.99 1.60 0.036 12. BD ( 1) C 8 - N 16 /137. BD*( 1) C 1 - O 17 1.68 1.06 0.038 12. BD ( 1) C 8 - N 16 /140. BD*( 1) C 4 - H 7 1.01 1.21 0.031 12. BD ( 1) C 8 - N 16 /141. BD*( 1) C 4 - N 16 0.68 0.98 0.023 12. BD ( 1) C 8 - N 16 /146. BD*( 1) C 12 - H 13 1.09 1.19 0.032 12. BD ( 1) C 8 - N 16 /149. BD*( 1) C 12 - N 16 0.68 0.98 0.023 13. BD ( 1) C 12 - H 13 /145. BD*( 1) C 8 - N 16 2.76 0.78 0.042 14. BD ( 1) C 12 - H 14 /136. BD*( 1) C 1 - N 16 2.70 0.73 0.040 15. BD ( 1) C 12 - H 15 /141. BD*( 1) C 4 - N 16 2.66 0.78 0.041 16. BD ( 1) C 12 - N 16 / 28. RY*( 3) C 1 1.13 1.69 0.039 16. BD ( 1) C 12 - N 16 / 45. RY*( 2) C 4 0.92 1.59 0.034 16. BD ( 1) C 12 - N 16 / 66. RY*( 1) C 8 1.06 1.61 0.037 16. BD ( 1) C 12 - N 16 /135. BD*( 1) C 1 - H 3 0.64 1.18 0.025 16. BD ( 1) C 12 - N 16 /138. BD*( 1) C 4 - H 5 1.05 1.19 0.032 16. BD ( 1) C 12 - N 16 /141. BD*( 1) C 4 - N 16 0.67 0.98 0.023 16. BD ( 1) C 12 - N 16 /144. BD*( 1) C 8 - H 11 1.11 1.18 0.032 16. BD ( 1) C 12 - N 16 /145. BD*( 1) C 8 - N 16 0.65 0.98 0.023 17. BD ( 1) O 17 - H 18 / 26. RY*( 1) C 1 0.96 1.78 0.037 17. BD ( 1) O 17 - H 18 / 27. RY*( 2) C 1 0.86 1.92 0.036 17. BD ( 1) O 17 - H 18 /134. BD*( 1) C 1 - H 2 0.63 1.17 0.024 17. BD ( 1) O 17 - H 18 /135. BD*( 1) C 1 - H 3 1.86 1.18 0.042 17. BD ( 1) O 17 - H 18 /136. BD*( 1) C 1 - N 16 0.51 0.93 0.020 18. CR ( 1) C 1 /118. RY*( 9) N 16 0.54 11.21 0.069 18. CR ( 1) C 1 /137. BD*( 1) C 1 - O 17 0.52 10.51 0.066 18. CR ( 1) C 1 /150. BD*( 1) O 17 - H 18 0.54 10.65 0.068 19. CR ( 1) C 4 / 54. RY*( 1) H 5 0.52 10.76 0.067 19. CR ( 1) C 4 / 58. RY*( 1) H 6 0.52 10.76 0.067 19. CR ( 1) C 4 / 62. RY*( 1) H 7 0.61 10.80 0.073 19. CR ( 1) C 4 /117. RY*( 8) N 16 0.78 11.24 0.084 20. CR ( 1) C 8 / 76. RY*( 1) H 9 0.52 10.76 0.067 20. CR ( 1) C 8 / 80. RY*( 1) H 10 0.54 10.76 0.068 20. CR ( 1) C 8 / 84. RY*( 1) H 11 0.53 10.77 0.068 21. CR ( 1) C 12 / 98. RY*( 1) H 13 0.57 10.79 0.070 21. CR ( 1) C 12 /102. RY*( 1) H 14 0.54 10.76 0.068 21. CR ( 1) C 12 /106. RY*( 1) H 15 0.51 10.76 0.066 22. CR ( 1) N 16 / 46. RY*( 3) C 4 0.85 15.33 0.102 22. CR ( 1) N 16 / 68. RY*( 3) C 8 0.78 15.38 0.098 22. CR ( 1) N 16 / 90. RY*( 3) C 12 0.89 15.31 0.104 23. CR ( 1) O 17 / 26. RY*( 1) C 1 0.89 20.04 0.120 23. CR ( 1) O 17 / 27. RY*( 2) C 1 0.59 20.18 0.097 23. CR ( 1) O 17 / 28. RY*( 3) C 1 0.91 19.94 0.121 24. LP ( 1) O 17 / 26. RY*( 1) C 1 0.89 1.64 0.034 24. LP ( 1) O 17 / 27. RY*( 2) C 1 0.66 1.78 0.031 24. LP ( 1) O 17 / 28. RY*( 3) C 1 0.71 1.54 0.030 24. LP ( 1) O 17 / 29. RY*( 4) C 1 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 /134. BD*( 1) C 1 - H 2 3.98 1.02 0.057 24. LP ( 1) O 17 /135. BD*( 1) C 1 - H 3 1.21 1.04 0.032 25. LP ( 2) O 17 / 26. RY*( 1) C 1 0.69 1.37 0.028 25. LP ( 2) O 17 / 27. RY*( 2) C 1 0.70 1.51 0.030 25. LP ( 2) O 17 / 31. RY*( 6) C 1 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 /134. BD*( 1) C 1 - H 2 0.83 0.75 0.023 25. LP ( 2) O 17 /135. BD*( 1) C 1 - H 3 2.98 0.77 0.043 25. LP ( 2) O 17 /136. BD*( 1) C 1 - N 16 18.96 0.51 0.088 25. LP ( 2) O 17 /145. BD*( 1) C 8 - N 16 0.58 0.56 0.016 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) C 1 - H 2 1.99024 -0.73181 141(v),120(v) 2. BD ( 1) C 1 - H 3 1.98441 -0.71930 149(v),150(v),120(v) 3. BD ( 1) C 1 - N 16 1.98195 -0.87679 67(v),147(v),44(v),139(v) 143(v),88(v),141(g),149(g) 121(v) 4. BD ( 1) C 1 - O 17 1.99697 -1.06967 145(v) 5. BD ( 1) C 4 - H 5 1.99083 -0.70258 149(v) 6. BD ( 1) C 4 - H 6 1.99049 -0.70347 136(v) 7. BD ( 1) C 4 - H 7 1.99057 -0.69942 145(v) 8. BD ( 1) C 4 - N 16 1.98442 -0.89987 148(v),142(v),89(v),66(v) 26(v),134(v),149(g),145(g) 9. BD ( 1) C 8 - H 9 1.99084 -0.71067 141(v) 10. BD ( 1) C 8 - H 10 1.99028 -0.70906 136(v) 11. BD ( 1) C 8 - H 11 1.99060 -0.71001 149(v) 12. BD ( 1) C 8 - N 16 1.98455 -0.90895 137(v),146(v),45(v),140(v) 89(v),149(g),141(g) 13. BD ( 1) C 12 - H 13 1.99098 -0.70876 145(v) 14. BD ( 1) C 12 - H 14 1.99046 -0.70834 136(v) 15. BD ( 1) C 12 - H 15 1.99111 -0.71044 141(v) 16. BD ( 1) C 12 - N 16 1.98524 -0.90700 28(v),144(v),66(v),138(v) 45(v),141(g),145(g),135(v) 17. BD ( 1) O 17 - H 18 1.98889 -0.90667 135(v),26(v),27(v),134(v) 136(v) 18. CR ( 1) C 1 1.99939 -10.36050 118(v),150(v),137(g) 19. CR ( 1) C 4 1.99946 -10.28093 117(v),62(v),58(v),54(v) 20. CR ( 1) C 8 1.99946 -10.28936 80(v),84(v),76(v) 21. CR ( 1) C 12 1.99946 -10.28733 98(v),102(v),106(v) 22. CR ( 1) N 16 1.99949 -14.46991 90(v),46(v),68(v) 23. CR ( 1) O 17 1.99981 -19.16070 28(v),26(v),27(v) 24. LP ( 1) O 17 1.97911 -0.76069 134(v),135(v),26(v),29(v) 28(v),27(v),132(v) 25. LP ( 2) O 17 1.90251 -0.48928 136(v),135(v),131(v),130(v) 31(v),134(v),27(v),26(v) 145(r) 26. RY*( 1) C 1 0.00541 0.87606 27. RY*( 2) C 1 0.00514 1.01686 28. RY*( 3) C 1 0.00280 0.78219 29. RY*( 4) C 1 0.00163 1.69175 30. RY*( 5) C 1 0.00103 1.61613 31. RY*( 6) C 1 0.00064 1.34887 32. RY*( 7) C 1 0.00011 2.44960 33. RY*( 8) C 1 0.00002 1.90160 34. RY*( 9) C 1 0.00001 1.96819 35. RY*( 10) C 1 0.00000 3.38885 36. RY*( 1) H 2 0.00100 0.47108 37. RY*( 2) H 2 0.00008 2.13096 38. RY*( 3) H 2 0.00004 2.26080 39. RY*( 4) H 2 0.00001 2.76402 40. RY*( 1) H 3 0.00124 0.49081 41. RY*( 2) H 3 0.00006 2.17439 42. RY*( 3) H 3 0.00003 2.26200 43. RY*( 4) H 3 0.00001 2.75019 44. RY*( 1) C 4 0.00335 0.66765 45. RY*( 2) C 4 0.00310 0.68268 46. RY*( 3) C 4 0.00162 0.86326 47. RY*( 4) C 4 0.00031 0.96021 48. RY*( 5) C 4 0.00004 2.12491 49. RY*( 6) C 4 0.00002 1.95562 50. RY*( 7) C 4 0.00002 1.83821 51. RY*( 8) C 4 0.00001 2.25922 52. RY*( 9) C 4 0.00001 2.13425 53. RY*( 10) C 4 0.00000 3.79726 54. RY*( 1) H 5 0.00051 0.48204 55. RY*( 2) H 5 0.00006 2.18103 56. RY*( 3) H 5 0.00005 2.16630 57. RY*( 4) H 5 0.00000 2.78150 58. RY*( 1) H 6 0.00050 0.47667 59. RY*( 2) H 6 0.00006 2.17351 60. RY*( 3) H 6 0.00005 2.16360 61. RY*( 4) H 6 0.00000 2.78924 62. RY*( 1) H 7 0.00105 0.52368 63. RY*( 2) H 7 0.00007 2.19410 64. RY*( 3) H 7 0.00005 2.18587 65. RY*( 4) H 7 0.00001 2.75638 66. RY*( 1) C 8 0.00303 0.69893 67. RY*( 2) C 8 0.00297 0.69440 68. RY*( 3) C 8 0.00116 0.91445 69. RY*( 4) C 8 0.00027 0.85740 70. RY*( 5) C 8 0.00003 1.92777 71. RY*( 6) C 8 0.00002 2.03153 72. RY*( 7) C 8 0.00001 2.12265 73. RY*( 8) C 8 0.00001 1.95623 74. RY*( 9) C 8 0.00001 2.14342 75. RY*( 10) C 8 0.00000 3.86122 76. RY*( 1) H 9 0.00058 0.47413 77. RY*( 2) H 9 0.00005 2.17196 78. RY*( 3) H 9 0.00005 2.16500 79. RY*( 4) H 9 0.00000 2.76850 80. RY*( 1) H 10 0.00055 0.46957 81. RY*( 2) H 10 0.00005 2.17333 82. RY*( 3) H 10 0.00005 2.17094 83. RY*( 4) H 10 0.00000 2.77372 84. RY*( 1) H 11 0.00058 0.47823 85. RY*( 2) H 11 0.00005 2.16891 86. RY*( 3) H 11 0.00005 2.16817 87. RY*( 4) H 11 0.00000 2.76833 88. RY*( 1) C 12 0.00365 0.63241 89. RY*( 2) C 12 0.00305 0.69554 90. RY*( 3) C 12 0.00152 0.84233 91. RY*( 4) C 12 0.00035 0.93826 92. RY*( 5) C 12 0.00005 2.03142 93. RY*( 6) C 12 0.00002 1.89036 94. RY*( 7) C 12 0.00001 2.11977 95. RY*( 8) C 12 0.00001 2.00832 96. RY*( 9) C 12 0.00002 2.42551 97. RY*( 10) C 12 0.00000 3.62319 98. RY*( 1) H 13 0.00140 0.50190 99. RY*( 2) H 13 0.00006 2.17610 100. RY*( 3) H 13 0.00005 2.16892 101. RY*( 4) H 13 0.00000 2.75917 102. RY*( 1) H 14 0.00050 0.47118 103. RY*( 2) H 14 0.00005 2.16742 104. RY*( 3) H 14 0.00006 2.17394 105. RY*( 4) H 14 0.00000 2.77512 106. RY*( 1) H 15 0.00053 0.47123 107. RY*( 2) H 15 0.00006 2.16608 108. RY*( 3) H 15 0.00005 2.15226 109. RY*( 4) H 15 0.00001 2.77993 110. RY*( 1) N 16 0.00128 1.23622 111. RY*( 2) N 16 0.00087 1.22337 112. RY*( 3) N 16 0.00068 1.71548 113. RY*( 4) N 16 0.00065 1.77917 114. RY*( 5) N 16 0.00058 2.04211 115. RY*( 6) N 16 0.00055 2.11028 116. RY*( 7) N 16 0.00042 1.94877 117. RY*( 8) N 16 0.00029 0.96149 118. RY*( 9) N 16 0.00020 0.84688 119. RY*( 10) N 16 0.00001 3.81427 120. RY*( 1) O 17 0.00185 1.01104 121. RY*( 2) O 17 0.00125 0.92546 122. RY*( 3) O 17 0.00015 1.39482 123. RY*( 4) O 17 0.00006 1.01345 124. RY*( 5) O 17 0.00000 3.53821 125. RY*( 6) O 17 0.00001 2.20002 126. RY*( 7) O 17 0.00000 2.09368 127. RY*( 8) O 17 0.00001 1.87027 128. RY*( 9) O 17 0.00001 1.90321 129. RY*( 10) O 17 0.00000 2.12837 130. RY*( 1) H 18 0.00123 1.27867 131. RY*( 2) H 18 0.00081 1.83483 132. RY*( 3) H 18 0.00064 1.84284 133. RY*( 4) H 18 0.00001 2.71622 134. BD*( 1) C 1 - H 2 0.01895 0.26413 135. BD*( 1) C 1 - H 3 0.02208 0.27794 136. BD*( 1) C 1 - N 16 0.08999 0.01917 137. BD*( 1) C 1 - O 17 0.00724 0.14647 138. BD*( 1) C 4 - H 5 0.00475 0.28338 139. BD*( 1) C 4 - H 6 0.00456 0.28448 140. BD*( 1) C 4 - H 7 0.00645 0.29792 141. BD*( 1) C 4 - N 16 0.01841 0.07058 142. BD*( 1) C 8 - H 9 0.00514 0.27583 143. BD*( 1) C 8 - H 10 0.00457 0.28026 144. BD*( 1) C 8 - H 11 0.00521 0.27742 145. BD*( 1) C 8 - N 16 0.01702 0.07164 146. BD*( 1) C 12 - H 13 0.00663 0.28328 147. BD*( 1) C 12 - H 14 0.00477 0.28046 148. BD*( 1) C 12 - H 15 0.00504 0.27343 149. BD*( 1) C 12 - N 16 0.01906 0.07149 150. BD*( 1) O 17 - H 18 0.00587 0.28907 ------------------------------- Total Lewis 49.69150 ( 99.3830%) Valence non-Lewis 0.24576 ( 0.4915%) Rydberg non-Lewis 0.06274 ( 0.1255%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-15-2\SP\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\16 -Feb-2015\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\Mole cule Name\\1,1\C,0,-0.90511225,-0.56481616,-0.61214436\H,0,-0.87351789 ,-0.3119542,-1.67628613\H,0,-0.82894213,-1.64662169,-0.47674638\C,0,0. 46521842,-0.38415052,1.45774529\H,0,0.52418756,-1.47100482,1.5252321\H ,0,1.35253706,0.06633714,1.90263565\H,0,-0.43706523,-0.02802057,1.9520 4807\C,0,1.57088622,-0.56879686,-0.74348363\H,0,1.52198252,-0.25757643 ,-1.78779483\H,0,2.49270252,-0.20132488,-0.29207796\H,0,1.53615534,-1. 65675108,-0.67479813\C,0,0.40115439,1.5094482,-0.11535442\H,0,-0.45632 757,1.90236599,0.4289296\H,0,1.32377104,1.89676229,0.31709524\H,0,0.34 514951,1.78429156,-1.16994631\N,0,0.4001121,0.00968343,0.00221664\O,0, -2.00469021,-0.08687077,0.05813168\H,0,-2.45677641,0.6005709,-0.449438 1\\Version=ES64L-G09RevD.01\State=1-A\HF=-289.3947118\RMSD=5.218e-09\D ipole=0.5790418,0.3112682,-0.5231727\Quadrupole=0.9146883,-0.295688,-0 .6190004,-2.108807,2.256809,-0.2379646\PG=C01 [X(C4H12N1O1)]\\@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 0 minutes 49.3 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Feb 16 04:27:09 2015.