Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/70305/Gau-28620.inp -scrdir=/home/scan-user-1/run/70305/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 28621. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 25-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3701101.cx1b/rwf ---------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.46437 -0.35282 1.46556 H -0.5258 -1.43786 1.55594 H 0.43939 0.01194 1.95085 H -1.35006 0.10891 1.90203 C -0.40164 1.50674 -0.14742 H 0.4557 1.91139 0.3884 H -0.34578 1.75954 -1.20753 H -1.32431 1.90329 0.27649 C -1.57103 -0.5851 -0.73074 H -1.52103 -0.29859 -1.78204 H -1.53722 -1.67121 -0.63622 H -2.49305 -0.20665 -0.28899 C 0.90516 -0.57756 -0.60036 H 0.82885 -1.65603 -0.44145 H 0.87323 -0.34742 -1.66947 N -0.40043 0.00989 0.0021 O 2.00473 -0.08569 0.05962 H 2.45655 0.59137 -0.46191 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464368 -0.352818 1.465562 2 1 0 -0.525805 -1.437856 1.555941 3 1 0 0.439393 0.011938 1.950854 4 1 0 -1.350060 0.108913 1.902034 5 6 0 -0.401644 1.506741 -0.147421 6 1 0 0.455704 1.911390 0.388399 7 1 0 -0.345784 1.759544 -1.207527 8 1 0 -1.324311 1.903287 0.276488 9 6 0 -1.571035 -0.585097 -0.730744 10 1 0 -1.521032 -0.298591 -1.782041 11 1 0 -1.537215 -1.671209 -0.636216 12 1 0 -2.493047 -0.206647 -0.288988 13 6 0 0.905155 -0.577563 -0.600359 14 1 0 0.828850 -1.656034 -0.441449 15 1 0 0.873233 -0.347423 -1.669470 16 7 0 -0.400429 0.009889 0.002100 17 8 0 2.004734 -0.085686 0.059620 18 1 0 2.456550 0.591374 -0.461908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090527 0.000000 3 H 1.088733 1.785907 0.000000 4 H 1.090025 1.786525 1.792744 0.000000 5 C 2.462439 3.404043 2.710080 2.655877 0.000000 6 H 2.670853 3.680213 2.459564 2.966614 1.088985 7 H 3.409037 4.229956 3.694049 3.660945 1.091262 8 H 2.691358 3.665767 3.080804 2.421330 1.090075 9 C 2.470309 2.654927 3.404297 2.731666 2.466480 10 H 3.415612 3.664769 4.227789 3.710485 2.680342 11 H 2.703077 2.425481 3.665092 3.105894 3.409957 12 H 2.686141 2.964740 3.696468 2.491300 2.707343 13 C 2.488801 2.727156 2.659537 3.437909 2.501439 14 H 2.647163 2.423275 2.942265 3.654395 3.406421 15 H 3.408465 3.680982 3.663892 4.231657 2.716591 16 N 1.509094 2.127465 2.122015 2.126348 1.504301 17 O 2.853856 3.235888 2.456947 3.832363 2.892981 18 H 3.624693 4.133271 3.197826 4.506803 3.017626 6 7 8 9 10 6 H 0.000000 7 H 1.792322 0.000000 8 H 1.783548 1.783389 0.000000 9 C 3.404791 2.688103 2.695819 0.000000 10 H 3.674549 2.438687 3.020680 1.090784 0.000000 11 H 4.225705 3.676407 3.695319 1.090743 1.788088 12 H 3.693246 3.052926 2.477403 1.090174 1.783949 13 C 2.715610 2.719480 3.448767 2.479631 2.713039 14 H 3.681630 3.692263 4.221409 2.643869 3.026844 15 H 3.084055 2.477641 3.698871 2.629095 2.397407 16 N 2.120824 2.127786 2.124571 1.503791 2.129336 17 O 2.548706 3.245838 3.884016 3.695972 3.983475 18 H 2.543393 3.126282 4.069552 4.204497 4.284385 11 12 13 14 15 11 H 0.000000 12 H 1.783010 0.000000 13 C 2.676288 3.432537 0.000000 14 H 2.374116 3.627529 1.092782 0.000000 15 H 2.937734 3.641070 1.094067 1.795123 0.000000 16 N 2.127398 2.123834 1.553257 2.117348 2.131674 17 O 3.942521 4.512892 1.373532 2.024788 2.082919 18 H 4.593455 5.016498 1.947411 2.775008 2.201464 16 17 18 16 N 0.000000 17 O 2.407748 0.000000 18 H 2.952246 0.966716 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 -0.464368 -0.352818 1.465562 2 1 0 -0.525805 -1.437856 1.555941 3 1 0 0.439393 0.011938 1.950854 4 1 0 -1.350060 0.108913 1.902034 5 6 0 -0.401644 1.506741 -0.147421 6 1 0 0.455704 1.911390 0.388399 7 1 0 -0.345784 1.759544 -1.207527 8 1 0 -1.324311 1.903287 0.276488 9 6 0 -1.571035 -0.585097 -0.730744 10 1 0 -1.521032 -0.298591 -1.782041 11 1 0 -1.537215 -1.671209 -0.636216 12 1 0 -2.493047 -0.206647 -0.288988 13 6 0 0.905155 -0.577563 -0.600359 14 1 0 0.828850 -1.656034 -0.441449 15 1 0 0.873233 -0.347423 -1.669470 16 7 0 -0.400429 0.009889 0.002100 17 8 0 2.004734 -0.085686 0.059620 18 1 0 2.456550 0.591374 -0.461908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5525511 2.6803039 2.6733368 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8992224960 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=66092092. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394714794 A.U. after 12 cycles Convg = 0.5986D-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 -- -19.35135 -14.63749 -10.47075 -10.41271 -10.41094 Alpha occ. eigenvalues -- -10.40416 -1.24409 -1.17539 -0.92492 -0.91949 Alpha occ. eigenvalues -- -0.90383 -0.80329 -0.73462 -0.70800 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63567 -0.60343 -0.59483 -0.58362 Alpha occ. eigenvalues -- -0.57760 -0.57475 -0.57240 -0.52934 -0.48766 Alpha virt. eigenvalues -- -0.12458 -0.09721 -0.06806 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05044 -0.02874 -0.02501 -0.01883 -0.01200 Alpha virt. eigenvalues -- 0.00028 0.00604 0.01060 0.02302 0.03740 Alpha virt. eigenvalues -- 0.04675 0.07488 0.29051 0.29680 0.30071 Alpha virt. eigenvalues -- 0.31337 0.33231 0.37270 0.42201 0.43047 Alpha virt. eigenvalues -- 0.46486 0.53802 0.54800 0.56261 0.58429 Alpha virt. eigenvalues -- 0.59622 0.62393 0.64452 0.66458 0.66783 Alpha virt. eigenvalues -- 0.68395 0.69451 0.70823 0.72209 0.73162 Alpha virt. eigenvalues -- 0.74013 0.74219 0.75662 0.77510 0.78096 Alpha virt. eigenvalues -- 0.83386 0.89921 0.99094 1.03817 1.06064 Alpha virt. eigenvalues -- 1.19280 1.26006 1.26808 1.27811 1.30646 Alpha virt. eigenvalues -- 1.31465 1.42935 1.43204 1.55132 1.60229 Alpha virt. eigenvalues -- 1.60795 1.62959 1.63721 1.64987 1.65634 Alpha virt. eigenvalues -- 1.68967 1.69923 1.72337 1.82407 1.82533 Alpha virt. eigenvalues -- 1.83678 1.85795 1.86329 1.87875 1.89291 Alpha virt. eigenvalues -- 1.90829 1.91279 1.91715 1.93144 1.93509 Alpha virt. eigenvalues -- 2.05330 2.11108 2.11949 2.14349 2.20430 Alpha virt. eigenvalues -- 2.22429 2.23107 2.27108 2.39908 2.40665 Alpha virt. eigenvalues -- 2.41749 2.44846 2.45112 2.46133 2.47686 Alpha virt. eigenvalues -- 2.48934 2.50530 2.53005 2.63698 2.66915 Alpha virt. eigenvalues -- 2.68457 2.70207 2.73437 2.74438 2.74804 Alpha virt. eigenvalues -- 2.76832 2.81861 2.97622 3.03965 3.04958 Alpha virt. eigenvalues -- 3.06840 3.21016 3.22196 3.22356 3.23887 Alpha virt. eigenvalues -- 3.25600 3.28292 3.31124 3.33348 3.79775 Alpha virt. eigenvalues -- 3.98783 4.31193 4.33466 4.34009 4.34745 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.35135 -14.63749 -10.47075 -10.41271 -10.41094 1 1 C 1S -0.00001 0.00000 -0.00017 -0.00064 -0.00074 2 2S -0.00005 -0.00001 -0.00046 -0.00044 -0.00042 3 2PX 0.00005 0.00001 -0.00013 0.00010 0.00000 4 2PY 0.00000 0.00006 0.00008 0.00005 -0.00014 5 2PZ -0.00001 -0.00026 0.00008 0.00008 0.00001 6 3S 0.00029 -0.00025 0.00171 0.00155 0.00153 7 3PX 0.00016 -0.00006 0.00121 -0.00104 0.00005 8 3PY 0.00019 0.00000 -0.00062 -0.00049 0.00141 9 3PZ 0.00027 0.00009 -0.00085 -0.00087 -0.00024 10 4XX 0.00005 0.00001 -0.00010 -0.00011 -0.00013 11 4YY 0.00001 0.00003 -0.00017 -0.00014 -0.00002 12 4ZZ -0.00004 0.00026 -0.00007 -0.00002 -0.00009 13 4XY 0.00000 0.00000 -0.00001 0.00001 0.00000 14 4XZ -0.00002 0.00000 -0.00009 0.00009 0.00000 15 4YZ 0.00000 -0.00007 0.00001 0.00003 -0.00010 16 2 H 1S -0.00001 -0.00001 -0.00017 -0.00017 0.00006 17 2S 0.00014 -0.00003 -0.00055 -0.00043 0.00057 18 3PX 0.00001 0.00000 -0.00009 0.00006 0.00000 19 3PY 0.00000 -0.00003 0.00001 0.00001 0.00002 20 3PZ -0.00002 0.00005 0.00006 0.00004 0.00000 21 3 H 1S 0.00008 -0.00002 -0.00016 0.00004 -0.00013 22 2S -0.00063 0.00000 -0.00036 0.00062 -0.00052 23 3PX 0.00002 0.00001 -0.00005 -0.00003 0.00002 24 3PY 0.00002 -0.00001 0.00005 -0.00001 -0.00009 25 3PZ 0.00006 0.00005 0.00003 0.00000 0.00003 26 4 H 1S -0.00004 -0.00002 0.00006 -0.00013 -0.00015 27 2S -0.00007 -0.00005 0.00067 -0.00041 -0.00045 28 3PX -0.00002 -0.00001 0.00003 0.00006 -0.00002 29 3PY 0.00000 0.00000 -0.00001 0.00004 -0.00007 30 3PZ 0.00000 0.00005 -0.00001 0.00006 0.00001 31 5 C 1S 0.00001 0.00000 -0.00018 -0.00277 0.99298 32 2S -0.00002 0.00000 -0.00045 -0.00055 0.04990 33 2PX 0.00003 0.00000 -0.00014 0.00010 0.00000 34 2PY -0.00005 -0.00027 0.00008 0.00006 -0.00087 35 2PZ 0.00001 0.00002 0.00007 0.00007 0.00004 36 3S 0.00021 -0.00023 0.00174 0.00165 -0.01582 37 3PX -0.00001 -0.00005 0.00122 -0.00103 -0.00002 38 3PY -0.00003 0.00009 -0.00084 -0.00076 0.00125 39 3PZ 0.00004 0.00000 -0.00054 -0.00070 -0.00014 40 4XX 0.00005 0.00001 -0.00012 -0.00008 -0.00882 41 4YY 0.00004 0.00026 -0.00007 -0.00002 -0.00896 42 4ZZ 0.00003 0.00002 -0.00017 -0.00012 -0.00881 43 4XY -0.00002 0.00001 -0.00008 0.00009 0.00000 44 4XZ 0.00000 0.00000 -0.00002 0.00002 0.00000 45 4YZ 0.00000 -0.00003 0.00002 0.00005 0.00002 46 6 H 1S 0.00002 -0.00002 -0.00016 0.00004 -0.00006 47 2S -0.00010 -0.00001 -0.00040 0.00061 0.00253 48 3PX 0.00001 0.00001 -0.00006 -0.00002 0.00014 49 3PY 0.00002 0.00005 0.00004 0.00000 0.00000 50 3PZ 0.00001 0.00000 0.00004 -0.00001 0.00009 51 7 H 1S -0.00003 -0.00001 -0.00017 -0.00015 -0.00006 52 2S 0.00006 -0.00004 -0.00045 -0.00050 0.00247 53 3PX 0.00001 0.00000 -0.00008 0.00007 0.00001 54 3PY -0.00001 0.00005 0.00005 0.00005 -0.00002 55 3PZ 0.00000 -0.00002 0.00002 0.00002 -0.00019 56 8 H 1S -0.00003 -0.00002 0.00006 -0.00015 -0.00005 57 2S -0.00003 -0.00005 0.00065 -0.00039 0.00248 58 3PX -0.00001 -0.00001 0.00003 0.00006 -0.00015 59 3PY 0.00000 0.00005 -0.00001 0.00004 0.00000 60 3PZ 0.00001 0.00000 -0.00002 0.00005 0.00008 61 9 C 1S 0.00001 -0.00001 -0.00014 0.99299 0.00260 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 0.00040 0.00002 66 3S -0.00044 -0.00008 0.00138 -0.01581 0.00157 67 3PX -0.00036 -0.00002 0.00102 -0.00111 0.00019 68 3PY 0.00006 0.00000 -0.00039 -0.00045 0.00140 69 3PZ 0.00003 -0.00001 -0.00044 -0.00055 -0.00006 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 0.00001 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 -0.00002 0.00003 0.00007 -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 0.00005 0.00000 86 12 H 1S -0.00001 -0.00003 0.00004 -0.00006 -0.00014 87 2S -0.00011 -0.00004 0.00050 0.00238 -0.00040 88 3PX 0.00000 -0.00005 0.00002 -0.00010 -0.00002 89 3PY 0.00000 -0.00001 0.00000 0.00010 -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 -0.00001 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 0.00007 0.00010 0.00066 0.00002 -0.00014 95 2PZ 0.00021 0.00010 0.00068 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 -0.00004 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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 0.73089 122 3PX 0.00000 0.19762 123 3PY 0.00000 0.00000 0.18879 124 3PZ 0.00000 0.00000 0.00000 0.20144 125 4XX -0.00646 0.00000 0.00000 0.00000 0.00136 126 4YY -0.00669 0.00000 0.00000 0.00000 -0.00009 127 4ZZ -0.00644 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 -0.00586 -0.00007 0.00011 0.00004 134 2PY -0.00013 -0.00020 0.00013 0.00001 0.00000 135 2PZ 0.00005 0.00004 0.00001 0.00019 0.00000 136 3S -0.00031 -0.00349 -0.00016 -0.00012 0.00000 137 3PX -0.01947 -0.02386 -0.00027 0.00043 0.00079 138 3PY -0.00081 -0.00089 0.00129 0.00002 0.00002 139 3PZ 0.00033 0.00020 0.00002 0.00146 0.00000 140 4XX -0.00010 0.00034 0.00000 0.00000 0.00001 141 4YY -0.00005 -0.00006 0.00000 0.00000 0.00000 142 4ZZ 0.00016 0.00012 0.00001 0.00000 0.00000 143 4XY -0.00001 -0.00001 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 -0.00029 -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 0.00156 127 4ZZ -0.00016 0.00149 128 4XY 0.00000 0.00000 0.00107 129 4XZ 0.00000 0.00000 0.00000 0.00115 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 0.49914 133 2PX 0.00000 0.00000 0.62613 134 2PY 0.00000 0.00000 0.00000 0.69618 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.70600 136 3S -0.03921 0.42869 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.18639 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.21856 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.22688 140 4XX -0.00053 -0.00038 0.00000 0.00000 0.00000 141 4YY -0.00044 -0.00375 0.00000 0.00000 0.00000 142 4ZZ -0.00035 -0.00634 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 0.02283 0.01816 0.04449 0.02821 147 2S 0.00037 -0.00623 0.00450 0.01230 0.00767 148 3PX -0.00010 0.00122 0.00028 0.00311 0.00120 149 3PY -0.00027 0.00359 0.00282 -0.00040 0.00330 150 3PZ -0.00019 0.00244 0.00093 0.00309 -0.00012 136 137 138 139 140 136 3S 0.71544 137 3PX 0.00000 0.23317 138 3PY 0.00000 0.00000 0.28198 139 3PZ 0.00000 0.00000 0.00000 0.29238 140 4XX -0.00094 0.00000 0.00000 0.00000 0.00092 141 4YY -0.00524 0.00000 0.00000 0.00000 0.00000 142 4ZZ -0.01765 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 0.01753 0.01393 0.04627 0.03580 -0.00158 147 2S -0.03456 0.00548 0.02175 0.01622 -0.00121 148 3PX 0.00048 0.00159 0.00149 0.00049 -0.00001 149 3PY 0.00231 0.00127 0.00039 0.00156 -0.00013 150 3PZ 0.00249 0.00015 0.00129 0.00109 -0.00004 141 142 143 144 145 141 4YY 0.00062 142 4ZZ 0.00000 0.00309 143 4XY 0.00000 0.00000 0.00065 144 4XZ 0.00000 0.00000 0.00000 0.00135 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 146 18 H 1S 0.00129 0.00235 0.00012 0.00039 0.00303 147 2S 0.00139 0.00215 -0.00001 0.00005 0.00030 148 3PX 0.00001 0.00003 0.00003 0.00004 0.00018 149 3PY -0.00001 0.00024 0.00005 0.00006 0.00001 150 3PZ 0.00005 0.00004 0.00000 -0.00001 -0.00001 146 147 148 149 150 146 18 H 1S 0.20487 147 2S 0.05971 0.04940 148 3PX 0.00000 0.00000 0.00096 149 3PY 0.00000 0.00000 0.00000 0.00135 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00100 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.69438 3 2PX 0.77110 4 2PY 0.75164 5 2PZ 0.57025 6 3S 0.60788 7 3PX 0.35298 8 3PY 0.33422 9 3PZ 0.12890 10 4XX -0.00828 11 4YY -0.00693 12 4ZZ -0.00244 13 4XY 0.00440 14 4XZ 0.00730 15 4YZ 0.00529 16 2 H 1S 0.52653 17 2S 0.28610 18 3PX 0.00235 19 3PY 0.00795 20 3PZ 0.00157 21 3 H 1S 0.52185 22 2S 0.26506 23 3PX 0.00660 24 3PY 0.00270 25 3PZ 0.00291 26 4 H 1S 0.52615 27 2S 0.28513 28 3PX 0.00595 29 3PY 0.00311 30 3PZ 0.00281 31 5 C 1S 1.99207 32 2S 0.69350 33 2PX 0.76696 34 2PY 0.56769 35 2PZ 0.76003 36 3S 0.60595 37 3PX 0.36041 38 3PY 0.12027 39 3PZ 0.34212 40 4XX -0.00845 41 4YY -0.00111 42 4ZZ -0.00768 43 4XY 0.00635 44 4XZ 0.00545 45 4YZ 0.00511 46 6 H 1S 0.52467 47 2S 0.28124 48 3PX 0.00588 49 3PY 0.00253 50 3PZ 0.00363 51 7 H 1S 0.52683 52 2S 0.29058 53 3PX 0.00232 54 3PY 0.00198 55 3PZ 0.00753 56 8 H 1S 0.52474 57 2S 0.27897 58 3PX 0.00624 59 3PY 0.00254 60 3PZ 0.00308 61 9 C 1S 1.99207 62 2S 0.69367 63 2PX 0.64395 64 2PY 0.73403 65 2PZ 0.71710 66 3S 0.60571 67 3PX 0.20794 68 3PY 0.31342 69 3PZ 0.29204 70 4XX -0.00576 71 4YY -0.00676 72 4ZZ -0.00731 73 4XY 0.00657 74 4XZ 0.00876 75 4YZ 0.00415 76 10 H 1S 0.52618 77 2S 0.28458 78 3PX 0.00175 79 3PY 0.00241 80 3PZ 0.00773 81 11 H 1S 0.52560 82 2S 0.28176 83 3PX 0.00177 84 3PY 0.00808 85 3PZ 0.00206 86 12 H 1S 0.52452 87 2S 0.27956 88 3PX 0.00647 89 3PY 0.00267 90 3PZ 0.00277 91 13 C 1S 1.99218 92 2S 0.70330 93 2PX 0.56208 94 2PY 0.73237 95 2PZ 0.71305 96 3S 0.48666 97 3PX 0.09302 98 3PY 0.27813 99 3PZ 0.22156 100 4XX 0.00598 101 4YY -0.00307 102 4ZZ -0.00245 103 4XY 0.01466 104 4XZ 0.01621 105 4YZ 0.00618 106 14 H 1S 0.53486 107 2S 0.27936 108 3PX 0.00105 109 3PY 0.00817 110 3PZ 0.00185 111 15 H 1S 0.53554 112 2S 0.29266 113 3PX 0.00128 114 3PY 0.00205 115 3PZ 0.00811 116 16 N 1S 1.99181 117 2S 0.78156 118 2PX 0.82648 119 2PY 0.81899 120 2PZ 0.82323 121 3S 0.89043 122 3PX 0.41262 123 3PY 0.41513 124 3PZ 0.42259 125 4XX -0.00364 126 4YY -0.00229 127 4ZZ -0.00281 128 4XY 0.00962 129 4XZ 0.01020 130 4YZ 0.00911 131 17 O 1S 1.99240 132 2S 0.89614 133 2PX 0.92170 134 2PY 0.99929 135 2PZ 1.01271 136 3S 0.97690 137 3PX 0.50598 138 3PY 0.57594 139 3PZ 0.60452 140 4XX 0.00322 141 4YY -0.00687 142 4ZZ -0.00995 143 4XY 0.00272 144 4XZ 0.00746 145 4YZ 0.00600 146 18 H 1S 0.48415 147 2S 0.12162 148 3PX 0.01144 149 3PY 0.01617 150 3PZ 0.01220 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938332 0.389081 0.389110 0.391132 -0.046621 -0.002798 2 H 0.389081 0.506229 -0.021537 -0.024013 0.003876 0.000042 3 H 0.389110 -0.021537 0.473976 -0.022302 -0.003003 0.003211 4 H 0.391132 -0.024013 -0.022302 0.505076 -0.003236 -0.000543 5 C -0.046621 0.003876 -0.003003 -0.003236 4.942793 0.386643 6 H -0.002798 0.000042 0.003211 -0.000543 0.386643 0.498347 7 H 0.003936 -0.000202 0.000013 0.000050 0.387534 -0.023885 8 H -0.003374 0.000018 -0.000305 0.003400 0.392152 -0.021885 9 C -0.043562 -0.002733 0.003708 -0.003265 -0.042082 0.004099 10 H 0.003941 0.000044 -0.000182 -0.000010 -0.003075 0.000035 11 H -0.003443 0.003275 0.000018 -0.000320 0.004069 -0.000187 12 H -0.002418 -0.000519 0.000005 0.003078 -0.003455 -0.000054 13 C -0.039811 -0.002220 -0.005829 0.003544 -0.033141 -0.003733 14 H -0.004786 0.003711 -0.000245 -0.000042 0.004592 0.000225 15 H 0.004335 -0.000023 0.000341 -0.000158 -0.005376 0.000186 16 N 0.234234 -0.030297 -0.028655 -0.029309 0.225097 -0.032515 17 O -0.004544 -0.000236 0.011083 0.000072 -0.000070 0.010564 18 H 0.000028 0.000003 -0.000291 -0.000005 0.001970 0.000202 7 8 9 10 11 12 1 C 0.003936 -0.003374 -0.043562 0.003941 -0.003443 -0.002418 2 H -0.000202 0.000018 -0.002733 0.000044 0.003275 -0.000519 3 H 0.000013 -0.000305 0.003708 -0.000182 0.000018 0.000005 4 H 0.000050 0.003400 -0.003265 -0.000010 -0.000320 0.003078 5 C 0.387534 0.392152 -0.042082 -0.003075 0.004069 -0.003455 6 H -0.023885 -0.021885 0.004099 0.000035 -0.000187 -0.000054 7 H 0.514729 -0.023202 -0.003145 0.003254 0.000003 -0.000344 8 H -0.023202 0.493662 -0.002649 -0.000386 0.000011 0.002956 9 C -0.003145 -0.002649 4.920400 0.389129 0.389739 0.391288 10 H 0.003254 -0.000386 0.389129 0.506260 -0.023630 -0.023211 11 H 0.000003 0.000011 0.389739 -0.023630 0.501426 -0.023150 12 H -0.000344 0.002956 0.391288 -0.023211 -0.023150 0.496937 13 C -0.002096 0.003675 -0.035591 -0.003345 -0.002567 0.002799 14 H -0.000034 -0.000144 -0.000483 -0.000400 0.004617 -0.000247 15 H 0.003607 -0.000040 0.000311 0.003955 -0.000728 -0.000069 16 N -0.030454 -0.028497 0.232387 -0.029734 -0.029909 -0.027537 17 O -0.000480 0.000203 0.002109 0.000027 0.000045 -0.000081 18 H -0.000044 -0.000018 -0.000082 -0.000013 0.000004 0.000003 13 14 15 16 17 18 1 C -0.039811 -0.004786 0.004335 0.234234 -0.004544 0.000028 2 H -0.002220 0.003711 -0.000023 -0.030297 -0.000236 0.000003 3 H -0.005829 -0.000245 0.000341 -0.028655 0.011083 -0.000291 4 H 0.003544 -0.000042 -0.000158 -0.029309 0.000072 -0.000005 5 C -0.033141 0.004592 -0.005376 0.225097 -0.000070 0.001970 6 H -0.003733 0.000225 0.000186 -0.032515 0.010564 0.000202 7 H -0.002096 -0.000034 0.003607 -0.030454 -0.000480 -0.000044 8 H 0.003675 -0.000144 -0.000040 -0.028497 0.000203 -0.000018 9 C -0.035591 -0.000483 0.000311 0.232387 0.002109 -0.000082 10 H -0.003345 -0.000400 0.003955 -0.029734 0.000027 -0.000013 11 H -0.002567 0.004617 -0.000728 -0.029909 0.000045 0.000004 12 H 0.002799 -0.000247 -0.000069 -0.027537 -0.000081 0.000003 13 C 4.733956 0.402660 0.386324 0.165850 0.274843 -0.025489 14 H 0.402660 0.530527 -0.033439 -0.048968 -0.037713 0.005456 15 H 0.386324 -0.033439 0.556217 -0.039495 -0.025097 -0.011214 16 N 0.165850 -0.048968 -0.039495 6.962889 -0.062529 0.000476 17 O 0.274843 -0.037713 -0.025097 -0.062529 8.022361 0.297604 18 H -0.025489 0.005456 -0.011214 0.000476 0.297604 0.376996 Mulliken atomic charges: 1 1 C -0.202771 2 H 0.175500 3 H 0.200884 4 H 0.176850 5 C -0.208669 6 H 0.182046 7 H 0.170761 8 H 0.184424 9 C -0.199580 10 H 0.177341 11 H 0.180728 12 H 0.184016 13 C 0.180171 14 H 0.174714 15 H 0.160364 16 N -0.403032 17 O -0.488161 18 H 0.354412 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350462 5 C 0.328563 9 C 0.342506 13 C 0.515250 16 N -0.403032 17 O -0.133749 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 608.5153 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4708 Y= 0.7639 Z= -1.3463 Tot= 2.1352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4175 YY= -30.0564 ZZ= -30.4698 XY= 2.7741 XZ= -3.0912 YZ= -0.3289 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2304 YY= -0.4085 ZZ= -0.8219 XY= 2.7741 XZ= -3.0912 YZ= -0.3289 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8228 YYY= 1.1941 ZZZ= 0.5384 XYY= 1.6221 XXY= 7.6107 XXZ= -7.9781 XZZ= 0.8427 YZZ= -0.3177 YYZ= -0.6513 XYZ= -1.4950 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.3268 YYYY= -175.2942 ZZZZ= -175.7542 XXXY= 22.6143 XXXZ= -16.6032 YYYX= 1.2753 YYYZ= -1.2115 ZZZX= -2.0317 ZZZY= -3.1060 XXYY= -82.0264 XXZZ= -82.7384 YYZZ= -62.6930 XXYZ= 1.0026 YYXZ= -1.2493 ZZXY= 1.6051 N-N= 2.848992224960D+02 E-N=-1.231884660734D+03 KE= 2.866401915159D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.351351 29.027817 2 O -14.637491 21.960086 3 O -10.470748 15.888913 4 O -10.412713 15.883938 5 O -10.410937 15.883879 6 O -10.404158 15.883930 7 O -1.244094 2.354835 8 O -1.175386 1.983705 9 O -0.924921 1.422235 10 O -0.919489 1.421223 11 O -0.903833 1.626895 12 O -0.803293 1.580083 13 O -0.734621 1.536372 14 O -0.707996 1.244227 15 O -0.697220 1.266293 16 O -0.669457 1.337204 17 O -0.635671 1.334034 18 O -0.603426 1.141701 19 O -0.594831 1.252905 20 O -0.583617 1.358575 21 O -0.577597 1.185257 22 O -0.574754 1.226488 23 O -0.572399 1.231479 24 O -0.529338 2.014116 25 O -0.487664 2.273906 26 V -0.124582 1.110498 27 V -0.097212 1.335462 28 V -0.068058 1.411388 29 V -0.064431 1.356515 30 V -0.061556 1.743067 31 V -0.050439 1.449728 32 V -0.028736 1.349926 33 V -0.025015 1.389982 34 V -0.018829 1.510858 35 V -0.012000 1.088000 36 V 0.000277 1.313233 37 V 0.006038 1.107205 38 V 0.010601 1.312496 39 V 0.023021 1.304508 40 V 0.037395 1.155891 41 V 0.046745 1.134640 42 V 0.074881 1.979123 43 V 0.290512 1.712177 44 V 0.296798 1.832953 45 V 0.300707 1.836872 46 V 0.313371 1.716272 47 V 0.332307 2.454358 48 V 0.372698 2.480065 49 V 0.422007 1.879941 50 V 0.430466 1.804039 51 V 0.464859 1.872872 52 V 0.538024 2.608647 53 V 0.548001 2.598204 54 V 0.562608 2.770252 55 V 0.584291 2.219217 56 V 0.596222 2.353110 57 V 0.623930 2.255990 58 V 0.644520 2.399455 59 V 0.664583 2.332238 60 V 0.667833 2.389014 61 V 0.683951 2.184924 62 V 0.694510 2.308873 63 V 0.708233 2.312007 64 V 0.722092 2.207584 65 V 0.731623 2.518971 66 V 0.740127 2.493107 67 V 0.742195 2.439106 68 V 0.756622 2.544555 69 V 0.775098 2.530871 70 V 0.780963 2.531600 71 V 0.833862 2.829843 72 V 0.899214 3.144179 73 V 0.990939 2.653697 74 V 1.038173 2.401679 75 V 1.060639 2.419342 76 V 1.192796 2.555589 77 V 1.260064 2.473845 78 V 1.268077 2.489433 79 V 1.278110 2.570079 80 V 1.306459 2.570158 81 V 1.314648 2.585658 82 V 1.429346 2.724394 83 V 1.432040 2.726653 84 V 1.551322 3.182610 85 V 1.602290 3.018047 86 V 1.607945 3.092736 87 V 1.629593 3.178108 88 V 1.637207 3.128862 89 V 1.649874 3.208612 90 V 1.656341 2.979495 91 V 1.689668 3.234126 92 V 1.699231 3.461145 93 V 1.723369 3.260864 94 V 1.824068 2.909724 95 V 1.825330 3.006975 96 V 1.836781 2.913137 97 V 1.857952 3.311176 98 V 1.863294 3.238448 99 V 1.878753 3.249021 100 V 1.892906 3.426265 101 V 1.908294 3.284901 102 V 1.912795 3.223365 103 V 1.917146 3.302913 104 V 1.931441 3.176747 105 V 1.935091 3.317275 106 V 2.053297 3.507204 107 V 2.111084 3.442225 108 V 2.119488 3.458736 109 V 2.143491 3.476610 110 V 2.204298 3.392907 111 V 2.224291 3.407176 112 V 2.231073 3.434328 113 V 2.271082 3.528685 114 V 2.399085 3.663234 115 V 2.406648 3.749424 116 V 2.417492 3.647196 117 V 2.448465 3.594084 118 V 2.451121 3.622954 119 V 2.461326 3.715096 120 V 2.476856 3.640978 121 V 2.489338 3.754668 122 V 2.505301 3.878488 123 V 2.530050 3.877237 124 V 2.636984 4.286534 125 V 2.669151 3.798110 126 V 2.684569 3.958576 127 V 2.702068 3.960258 128 V 2.734368 4.105074 129 V 2.744382 4.158857 130 V 2.748040 4.175557 131 V 2.768324 4.277791 132 V 2.818611 4.288662 133 V 2.976218 4.922270 134 V 3.039647 4.970222 135 V 3.049581 4.958544 136 V 3.068399 5.016705 137 V 3.210161 5.058726 138 V 3.221957 5.096603 139 V 3.223561 5.208790 140 V 3.238870 5.190247 141 V 3.256003 5.142030 142 V 3.282923 5.637990 143 V 3.311235 5.196967 144 V 3.333479 5.347506 145 V 3.797753 9.893334 146 V 3.987827 10.413809 147 V 4.311931 10.166335 148 V 4.334663 10.115804 149 V 4.340091 10.137180 150 V 4.347452 10.183727 Total kinetic energy from orbitals= 2.866401915159D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 68640 in NPA, 90789 in NBO ( 917502200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.28098 2 C 1 S Val( 2S) 1.11559 -0.46691 3 C 1 S Ryd( 3S) 0.00133 1.11959 4 C 1 S Ryd( 4S) 0.00002 4.14327 5 C 1 px Val( 2p) 1.29242 -0.29193 6 C 1 px Ryd( 3p) 0.00333 0.53686 7 C 1 py Val( 2p) 1.25604 -0.29006 8 C 1 py Ryd( 3p) 0.00318 0.52604 9 C 1 pz Val( 2p) 0.81287 -0.25602 10 C 1 pz Ryd( 3p) 0.00344 0.41556 11 C 1 dxy Ryd( 3d) 0.00052 2.09074 12 C 1 dxz Ryd( 3d) 0.00055 2.13030 13 C 1 dyz Ryd( 3d) 0.00045 1.94852 14 C 1 dx2y2 Ryd( 3d) 0.00085 2.28892 15 C 1 dz2 Ryd( 3d) 0.00136 2.11583 16 H 2 S Val( 1S) 0.73339 -0.08690 17 H 2 S Ryd( 2S) 0.00050 0.48630 18 H 2 px Ryd( 2p) 0.00006 2.18273 19 H 2 py Ryd( 2p) 0.00038 2.83385 20 H 2 pz Ryd( 2p) 0.00007 2.11316 21 H 3 S Val( 1S) 0.71597 -0.06909 22 H 3 S Ryd( 2S) 0.00104 0.50198 23 H 3 px Ryd( 2p) 0.00030 2.63956 24 H 3 py Ryd( 2p) 0.00008 2.25694 25 H 3 pz Ryd( 2p) 0.00015 2.26752 26 H 4 S Val( 1S) 0.73254 -0.08625 27 H 4 S Ryd( 2S) 0.00050 0.48125 28 H 4 px Ryd( 2p) 0.00026 2.61356 29 H 4 py Ryd( 2p) 0.00010 2.28451 30 H 4 pz Ryd( 2p) 0.00014 2.22891 31 C 5 S Cor( 1S) 1.99946 -10.28745 32 C 5 S Val( 2S) 1.11193 -0.47222 33 C 5 S Ryd( 3S) 0.00128 1.10838 34 C 5 S Ryd( 4S) 0.00002 4.13901 35 C 5 px Val( 2p) 1.29133 -0.30019 36 C 5 px Ryd( 3p) 0.00357 0.52135 37 C 5 py Val( 2p) 0.79748 -0.26080 38 C 5 py Ryd( 3p) 0.00344 0.39907 39 C 5 pz Val( 2p) 1.27854 -0.29816 40 C 5 pz Ryd( 3p) 0.00314 0.52763 41 C 5 dxy Ryd( 3d) 0.00047 2.05488 42 C 5 dxz Ryd( 3d) 0.00060 2.14973 43 C 5 dyz Ryd( 3d) 0.00038 1.97488 44 C 5 dx2y2 Ryd( 3d) 0.00128 2.12858 45 C 5 dz2 Ryd( 3d) 0.00101 2.23509 46 H 6 S Val( 1S) 0.72713 -0.08707 47 H 6 S Ryd( 2S) 0.00139 0.48941 48 H 6 px Ryd( 2p) 0.00025 2.58320 49 H 6 py Ryd( 2p) 0.00013 2.20636 50 H 6 pz Ryd( 2p) 0.00013 2.33280 51 H 7 S Val( 1S) 0.73688 -0.09743 52 H 7 S Ryd( 2S) 0.00053 0.47586 53 H 7 px Ryd( 2p) 0.00006 2.16945 54 H 7 py Ryd( 2p) 0.00010 2.13882 55 H 7 pz Ryd( 2p) 0.00035 2.79035 56 H 8 S Val( 1S) 0.72687 -0.08818 57 H 8 S Ryd( 2S) 0.00050 0.47610 58 H 8 px Ryd( 2p) 0.00027 2.64457 59 H 8 py Ryd( 2p) 0.00013 2.19923 60 H 8 pz Ryd( 2p) 0.00010 2.27302 61 C 9 S Cor( 1S) 1.99946 -10.28950 62 C 9 S Val( 2S) 1.11157 -0.47376 63 C 9 S Ryd( 3S) 0.00117 1.11078 64 C 9 S Ryd( 4S) 0.00002 4.13715 65 C 9 px Val( 2p) 0.98858 -0.27738 66 C 9 px Ryd( 3p) 0.00304 0.45125 67 C 9 py Val( 2p) 1.21005 -0.29456 68 C 9 py Ryd( 3p) 0.00309 0.50480 69 C 9 pz Val( 2p) 1.16837 -0.29095 70 C 9 pz Ryd( 3p) 0.00308 0.49501 71 C 9 dxy Ryd( 3d) 0.00065 2.00114 72 C 9 dxz Ryd( 3d) 0.00085 2.05975 73 C 9 dyz Ryd( 3d) 0.00046 1.97903 74 C 9 dx2y2 Ryd( 3d) 0.00093 2.24159 75 C 9 dz2 Ryd( 3d) 0.00085 2.25877 76 H 10 S Val( 1S) 0.73252 -0.09408 77 H 10 S Ryd( 2S) 0.00058 0.47718 78 H 10 px Ryd( 2p) 0.00006 2.12760 79 H 10 py Ryd( 2p) 0.00007 2.19705 80 H 10 pz Ryd( 2p) 0.00038 2.78276 81 H 11 S Val( 1S) 0.73010 -0.09194 82 H 11 S Ryd( 2S) 0.00058 0.47986 83 H 11 px Ryd( 2p) 0.00006 2.12327 84 H 11 py Ryd( 2p) 0.00039 2.82810 85 H 11 pz Ryd( 2p) 0.00005 2.15748 86 H 12 S Val( 1S) 0.72509 -0.08814 87 H 12 S Ryd( 2S) 0.00055 0.47387 88 H 12 px Ryd( 2p) 0.00033 2.62560 89 H 12 py Ryd( 2p) 0.00008 2.23678 90 H 12 pz Ryd( 2p) 0.00009 2.25649 91 C 13 S Cor( 1S) 1.99939 -10.36055 92 C 13 S Val( 2S) 1.01824 -0.45918 93 C 13 S Ryd( 3S) 0.00457 1.04919 94 C 13 S Ryd( 4S) 0.00008 4.14400 95 C 13 px Val( 2p) 0.67552 -0.26022 96 C 13 px Ryd( 3p) 0.00604 0.44340 97 C 13 py Val( 2p) 1.12026 -0.30040 98 C 13 py Ryd( 3p) 0.00339 0.53951 99 C 13 pz Val( 2p) 1.07109 -0.28941 100 C 13 pz Ryd( 3p) 0.00475 0.56606 101 C 13 dxy Ryd( 3d) 0.00163 1.95756 102 C 13 dxz Ryd( 3d) 0.00173 2.00338 103 C 13 dyz Ryd( 3d) 0.00087 1.93812 104 C 13 dx2y2 Ryd( 3d) 0.00228 2.16814 105 C 13 dz2 Ryd( 3d) 0.00159 2.27292 106 H 14 S Val( 1S) 0.74924 -0.09722 107 H 14 S Ryd( 2S) 0.00119 0.46587 108 H 14 px Ryd( 2p) 0.00004 2.15516 109 H 14 py Ryd( 2p) 0.00046 2.81431 110 H 14 pz Ryd( 2p) 0.00007 2.24955 111 H 15 S Val( 1S) 0.76103 -0.11525 112 H 15 S Ryd( 2S) 0.00098 0.45759 113 H 15 px Ryd( 2p) 0.00006 2.15306 114 H 15 py Ryd( 2p) 0.00007 2.22572 115 H 15 pz Ryd( 2p) 0.00045 2.79749 116 N 16 S Cor( 1S) 1.99949 -14.46975 117 N 16 S Val( 2S) 1.27225 -0.81619 118 N 16 S Ryd( 3S) 0.00101 1.51667 119 N 16 S Ryd( 4S) 0.00003 3.90266 120 N 16 px Val( 2p) 1.35131 -0.49126 121 N 16 px Ryd( 3p) 0.00048 0.78600 122 N 16 py Val( 2p) 1.34184 -0.48964 123 N 16 py Ryd( 3p) 0.00062 0.80143 124 N 16 pz Val( 2p) 1.34960 -0.48989 125 N 16 pz Ryd( 3p) 0.00059 0.80489 126 N 16 dxy Ryd( 3d) 0.00083 1.90401 127 N 16 dxz Ryd( 3d) 0.00093 1.95158 128 N 16 dyz Ryd( 3d) 0.00078 1.83687 129 N 16 dx2y2 Ryd( 3d) 0.00091 2.08654 130 N 16 dz2 Ryd( 3d) 0.00096 2.09464 131 O 17 S Cor( 1S) 1.99981 -19.16052 132 O 17 S Val( 2S) 1.66977 -1.07336 133 O 17 S Ryd( 3S) 0.00102 1.32591 134 O 17 S Ryd( 4S) 0.00002 3.52370 135 O 17 px Val( 2p) 1.58254 -0.48119 136 O 17 px Ryd( 3p) 0.00198 0.91804 137 O 17 py Val( 2p) 1.70664 -0.47972 138 O 17 py Ryd( 3p) 0.00195 0.95615 139 O 17 pz Val( 2p) 1.75418 -0.49437 140 O 17 pz Ryd( 3p) 0.00133 0.92944 141 O 17 dxy Ryd( 3d) 0.00079 2.19999 142 O 17 dxz Ryd( 3d) 0.00134 2.18760 143 O 17 dyz Ryd( 3d) 0.00153 2.16715 144 O 17 dx2y2 Ryd( 3d) 0.00044 2.00115 145 O 17 dz2 Ryd( 3d) 0.00203 1.87293 146 H 18 S Val( 1S) 0.47551 -0.01569 147 H 18 S Ryd( 2S) 0.00097 0.45383 148 H 18 px Ryd( 2p) 0.00087 2.32517 149 H 18 py Ryd( 2p) 0.00100 2.50050 150 H 18 pz Ryd( 2p) 0.00091 2.41421 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.49140 1.99946 4.47692 0.01501 6.49140 H 2 0.26560 0.00000 0.73339 0.00101 0.73440 H 3 0.28246 0.00000 0.71597 0.00157 0.71754 H 4 0.26646 0.00000 0.73254 0.00100 0.73354 C 5 -0.49393 1.99946 4.47929 0.01518 6.49393 H 6 0.27097 0.00000 0.72713 0.00190 0.72903 H 7 0.26209 0.00000 0.73688 0.00104 0.73791 H 8 0.27213 0.00000 0.72687 0.00099 0.72787 C 9 -0.49217 1.99946 4.47857 0.01414 6.49217 H 10 0.26639 0.00000 0.73252 0.00109 0.73361 H 11 0.26882 0.00000 0.73010 0.00108 0.73118 H 12 0.27386 0.00000 0.72509 0.00105 0.72614 C 13 0.08856 1.99939 3.88511 0.02694 5.91144 H 14 0.24899 0.00000 0.74924 0.00177 0.75101 H 15 0.23741 0.00000 0.76103 0.00156 0.76259 N 16 -0.32163 1.99949 5.31500 0.00714 7.32163 O 17 -0.72537 1.99981 6.71313 0.01244 8.72537 H 18 0.52074 0.00000 0.47551 0.00375 0.47926 ======================================================================= * Total * 1.00000 11.99708 37.89429 0.10864 50.00000 Natural Population -------------------------------------------------------- Core 11.99708 ( 99.9756% of 12) Valence 37.89429 ( 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( 1.12)2p( 3.36)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.72) H 4 1S( 0.73) C 5 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.74) H 8 1S( 0.73) 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) 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 49.69136 0.30864 6 17 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99706 ( 99.976% of 12) Valence Lewis 37.69430 ( 99.196% of 38) ================== ============================ Total Lewis 49.69136 ( 99.383% of 50) ----------------------------------------------------- Valence non-Lewis 0.24590 ( 0.492% of 50) Rydberg non-Lewis 0.06274 ( 0.125% of 50) ================== ============================ Total non-Lewis 0.30864 ( 0.617% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99082) BD ( 1) C 1 - H 2 ( 63.29%) 0.7956* C 1 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 -0.5120 -0.0033 0.0004 0.0492 0.0006 0.8551 -0.0080 -0.0542 -0.0260 -0.0023 0.0000 -0.0017 0.0196 0.0118 ( 36.71%) 0.6059* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0012 -0.0221 0.0061 2. (1.99055) BD ( 1) C 1 - H 3 ( 64.22%) 0.8014* C 1 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0037 -0.0003 0.7113 -0.0135 0.2935 -0.0122 0.3711 0.0173 0.0124 0.0113 0.0053 0.0114 -0.0076 ( 35.78%) 0.5982* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 -0.0188 -0.0060 -0.0123 3. (1.99048) BD ( 1) C 1 - H 4 ( 63.32%) 0.7958* C 1 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 0.5145 0.0026 -0.0004 -0.6996 0.0109 0.3695 -0.0125 0.3288 0.0203 -0.0152 -0.0096 0.0053 0.0096 -0.0089 ( 36.68%) 0.6056* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0174 -0.0080 -0.0125 4. (1.98443) BD ( 1) C 1 - N 16 ( 33.59%) 0.5796* C 1 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 0.0358 -0.0002 0.2119 0.0099 -0.8640 -0.0365 0.0004 -0.0027 -0.0162 -0.0019 0.0370 ( 66.41%) 0.8149* N 16 s( 25.42%)p 2.93( 74.55%)d 0.00( 0.03%) 0.0000 0.5042 -0.0022 0.0001 -0.0382 -0.0008 -0.2090 0.0001 0.8369 0.0007 0.0006 -0.0020 -0.0069 -0.0007 0.0159 5. (1.99097) BD ( 1) C 5 - H 6 ( 63.67%) 0.7979* C 5 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 0.3051 0.0199 0.4202 -0.0085 0.0085 0.0161 0.0054 0.0119 -0.0021 ( 36.33%) 0.6027* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 -0.0168 -0.0110 -0.0109 6. (1.99112) BD ( 1) C 5 - H 7 ( 63.13%) 0.7946* C 5 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 -0.5113 -0.0036 0.0005 -0.0480 0.0027 -0.1818 -0.0243 0.8378 -0.0114 -0.0002 0.0023 0.0046 -0.0003 -0.0225 ( 36.87%) 0.6072* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0005 0.0091 -0.0210 7. (1.99045) BD ( 1) C 5 - H 8 ( 63.62%) 0.7976* C 5 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 0.5146 0.0029 -0.0004 -0.7304 0.0137 0.2954 0.0203 0.3366 -0.0089 -0.0087 -0.0139 0.0042 0.0140 -0.0053 ( 36.38%) 0.6032* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0180 -0.0116 -0.0080 8. (1.98526) BD ( 1) C 5 - N 16 ( 34.06%) 0.5836* C 5 s( 20.82%)p 3.80( 79.02%)d 0.01( 0.16%) 0.0003 0.4557 -0.0238 0.0025 0.0007 -0.0008 -0.8841 -0.0377 0.0846 0.0040 -0.0002 -0.0002 -0.0065 -0.0344 -0.0197 ( 65.94%) 0.8120* N 16 s( 25.48%)p 2.92( 74.49%)d 0.00( 0.03%) 0.0000 0.5048 -0.0036 0.0001 0.0012 -0.0005 0.8584 0.0020 -0.0895 -0.0002 -0.0007 0.0003 -0.0032 -0.0153 -0.0087 9. (1.99083) BD ( 1) C 9 - H 10 ( 63.35%) 0.7959* C 9 s( 26.28%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 -0.5126 -0.0036 0.0004 -0.0568 0.0227 -0.2328 0.0140 0.8238 -0.0011 -0.0014 0.0057 0.0118 0.0017 -0.0187 ( 36.65%) 0.6054* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0026 0.0041 -0.0225 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 -0.0037 0.0004 -0.0438 0.0224 0.8527 -0.0044 -0.0816 0.0137 0.0052 -0.0002 0.0057 0.0187 0.0107 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 -0.0028 -0.0228 0.0001 11. (1.99028) BD ( 1) C 9 - H 12 ( 63.70%) 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 -0.7155 -0.0064 0.3071 -0.0160 0.3578 -0.0189 -0.0125 -0.0146 0.0072 0.0084 -0.0036 ( 36.30%) 0.6025* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0211 -0.0059 -0.0069 12. (1.98456) BD ( 1) C 9 - N 16 ( 34.07%) 0.5837* C 9 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) -0.0003 -0.4576 0.0233 -0.0025 -0.6925 -0.0275 -0.3504 -0.0157 -0.4299 -0.0197 -0.0214 -0.0261 -0.0136 -0.0160 0.0061 ( 65.93%) 0.8119* N 16 s( 25.65%)p 2.90( 74.32%)d 0.00( 0.03%) 0.0000 -0.5064 0.0026 0.0000 0.6709 0.0027 0.3407 -0.0002 0.4207 -0.0002 -0.0094 -0.0121 -0.0061 -0.0075 0.0028 13. (1.98440) 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 0.0359 -0.0295 0.8360 -0.0143 -0.1370 0.0170 -0.0051 0.0014 0.0084 0.0213 0.0089 ( 37.08%) 0.6089* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0046 0.0016 -0.0232 0.0021 14. (1.99025) BD ( 1) C 13 - H 15 ( 62.33%) 0.7895* C 13 s( 28.26%)p 2.54( 71.68%)d 0.00( 0.06%) 0.0000 -0.5313 -0.0173 0.0002 -0.0073 -0.0157 -0.2007 0.0246 0.8219 -0.0097 0.0006 -0.0025 0.0118 0.0029 -0.0221 ( 37.67%) 0.6137* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0034 0.0009 0.0024 -0.0234 15. (1.98192) BD ( 1) C 13 - N 16 ( 32.72%) 0.5720* C 13 s( 20.26%)p 3.93( 79.56%)d 0.01( 0.18%) 0.0003 0.4499 -0.0134 -0.0006 -0.7171 -0.0205 0.3750 0.0078 0.3746 0.0035 -0.0251 -0.0244 0.0101 0.0183 -0.0105 ( 67.28%) 0.8203* N 16 s( 23.45%)p 3.26( 76.52%)d 0.00( 0.03%) 0.0000 0.4843 0.0027 0.0002 0.7402 -0.0032 -0.3209 0.0016 -0.3380 0.0026 -0.0094 -0.0104 0.0043 0.0087 -0.0047 16. (1.99697) BD ( 1) C 13 - O 17 ( 33.90%) 0.5822* C 13 s( 23.72%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4844 -0.0507 0.0000 0.6916 0.0486 0.3424 0.0034 0.4024 0.0230 0.0288 0.0311 0.0157 0.0182 -0.0079 ( 66.10%) 0.8130* O 17 s( 32.29%)p 2.09( 67.63%)d 0.00( 0.08%) 0.0000 0.5682 -0.0061 -0.0029 -0.6521 -0.0052 -0.2776 -0.0071 -0.4170 -0.0001 0.0062 0.0232 0.0015 0.0135 0.0058 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 0.4308 0.0283 0.6239 0.0166 -0.4497 0.0089 0.0049 -0.0037 -0.0223 -0.0095 0.0107 ( 23.74%) 0.4872* H 18 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0032 -0.0271 -0.0321 0.0229 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 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) 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. (1.99949) 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. (1.97910) LP ( 1) O 17 s( 45.48%)p 1.20( 54.44%)d 0.00( 0.07%) 0.0000 0.6743 0.0111 0.0009 0.2786 0.0037 -0.2380 0.0062 0.6404 -0.0071 0.0109 -0.0138 0.0116 0.0014 -0.0172 25. (1.90239) LP ( 2) O 17 s( 0.13%)p99.99( 99.75%)d 0.88( 0.12%) 0.0001 0.0359 0.0072 -0.0006 -0.5567 0.0087 0.6894 -0.0087 0.4605 -0.0061 -0.0145 0.0099 -0.0163 0.0022 -0.0246 26. (0.00335) RY*( 1) C 1 s( 0.31%)p99.99( 92.24%)d24.16( 7.45%) 0.0000 -0.0024 0.0553 -0.0037 -0.0169 -0.8239 0.0123 0.4535 -0.0035 0.1937 0.0178 0.2305 -0.1180 -0.0720 -0.0440 27. (0.00310) RY*( 2) C 1 s( 0.01%)p99.99( 90.86%)d99.99( 9.13%) 0.0000 -0.0007 0.0121 0.0010 -0.0119 -0.4868 -0.0173 -0.7923 -0.0056 -0.2085 -0.0049 0.1541 0.2031 0.1219 0.1065 28. (0.00162) RY*( 3) C 1 s( 52.41%)p 0.87( 45.70%)d 0.04( 1.89%) 0.0000 -0.0073 0.7239 -0.0001 0.0050 0.0632 0.0107 -0.1988 -0.0450 0.6413 -0.0078 -0.0782 -0.0226 0.0285 0.1068 29. (0.00031) RY*( 4) C 1 s( 42.42%)p 1.17( 49.69%)d 0.19( 7.89%) 0.0000 0.0148 0.6268 0.1764 -0.0050 0.0173 -0.0074 0.1879 0.0319 -0.6784 0.0289 0.0829 -0.1108 -0.0589 0.2356 30. (0.00004) RY*( 5) C 1 s( 8.50%)p 0.39( 3.28%)d10.37( 88.22%) 31. (0.00002) RY*( 6) C 1 s( 0.74%)p 9.04( 6.66%)d99.99( 92.60%) 32. (0.00002) RY*( 7) C 1 s( 0.03%)p99.99( 7.04%)d99.99( 92.94%) 33. (0.00001) RY*( 8) C 1 s( 2.75%)p 0.73( 2.01%)d34.61( 95.23%) 34. (0.00001) RY*( 9) C 1 s( 0.39%)p 0.90( 0.35%)d99.99( 99.27%) 35. (0.00000) RY*(10) C 1 s( 92.42%)p 0.03( 2.52%)d 0.05( 5.06%) 36. (0.00051) RY*( 1) H 2 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 -0.0015 -0.0330 0.0202 37. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 2 s( 0.01%)p 1.00( 99.99%) 39. (0.00000) RY*( 4) H 2 s( 0.20%)p99.99( 99.80%) 40. (0.00105) RY*( 1) H 3 s( 98.83%)p 0.01( 1.17%) -0.0019 0.9941 -0.0694 0.0065 0.0828 41. (0.00007) RY*( 2) H 3 s( 1.14%)p87.08( 98.86%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00001) RY*( 4) H 3 s( 0.09%)p99.99( 99.91%) 44. (0.00050) RY*( 1) H 4 s( 99.87%)p 0.00( 0.13%) 0.0002 0.9993 -0.0309 0.0079 0.0170 45. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.18%)p99.99( 99.82%) 48. (0.00365) RY*( 1) C 5 s( 0.33%)p99.99( 92.97%)d20.49( 6.71%) 0.0000 -0.0032 0.0570 -0.0033 -0.0199 -0.8391 -0.0088 0.1974 0.0115 0.4313 0.2236 0.0372 -0.1124 0.0139 0.0536 49. (0.00306) RY*( 2) C 5 s( 0.01%)p99.99( 90.11%)d99.99( 9.88%) 0.0000 0.0003 0.0114 -0.0019 0.0096 0.4485 0.0013 0.0857 0.0176 0.8319 -0.1460 -0.0375 -0.2567 -0.0112 0.1003 50. (0.00152) RY*( 3) C 5 s( 50.75%)p 0.93( 47.40%)d 0.04( 1.85%) 0.0000 -0.0069 0.7123 0.0046 0.0035 0.1051 -0.0475 0.6660 0.0035 -0.1309 -0.0818 -0.0161 0.0317 -0.0574 -0.0850 51. (0.00035) RY*( 4) C 5 s( 43.50%)p 1.08( 46.97%)d 0.22( 9.53%) 0.0000 0.0139 0.6445 0.1393 -0.0034 -0.0316 0.0315 -0.6774 -0.0029 0.0942 0.1409 0.0268 -0.0593 -0.2489 -0.0963 52. (0.00005) RY*( 5) C 5 s( 3.32%)p 2.49( 8.28%)d26.62( 88.40%) 53. (0.00002) RY*( 6) C 5 s( 1.52%)p 5.14( 7.82%)d59.57( 90.66%) 54. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 0.31%)d99.99( 99.68%) 55. (0.00001) RY*( 8) C 5 s( 2.07%)p 1.65( 3.41%)d45.66( 94.52%) 56. (0.00002) RY*( 9) C 5 s( 15.84%)p 0.05( 0.85%)d 5.26( 83.31%) 57. (0.00000) RY*(10) C 5 s( 82.62%)p 0.03( 2.22%)d 0.18( 15.16%) 58. (0.00140) RY*( 1) H 6 s( 99.12%)p 0.01( 0.88%) -0.0017 0.9956 -0.0406 0.0842 0.0075 59. (0.00006) RY*( 2) H 6 s( 0.76%)p99.99( 99.24%) 60. (0.00005) RY*( 3) H 6 s( 0.01%)p 1.00( 99.99%) 61. (0.00000) RY*( 4) H 6 s( 0.16%)p99.99( 99.84%) 62. (0.00053) RY*( 1) H 7 s( 99.85%)p 0.00( 0.15%) 0.0002 0.9993 -0.0010 0.0151 -0.0351 63. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00001) RY*( 4) H 7 s( 0.20%)p99.99( 99.80%) 66. (0.00050) RY*( 1) H 8 s( 99.81%)p 0.00( 0.19%) 0.0003 0.9991 -0.0363 0.0184 0.0155 67. (0.00005) RY*( 2) H 8 s( 0.01%)p 1.00( 99.99%) 68. (0.00006) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00303) RY*( 1) C 9 s( 0.04%)p99.99( 89.75%)d99.99( 10.22%) 0.0000 -0.0001 0.0193 0.0006 0.0015 0.0113 -0.0165 -0.7561 0.0130 0.5703 -0.1478 0.1118 -0.0487 0.1415 0.2132 71. (0.00297) RY*( 2) C 9 s( 0.59%)p99.99( 89.70%)d16.49( 9.71%) 0.0000 0.0009 0.0767 0.0020 0.0184 0.5576 -0.0085 -0.4548 -0.0117 -0.6153 -0.0589 -0.0758 -0.0714 0.2298 -0.1733 72. (0.00116) RY*( 3) C 9 s( 60.25%)p 0.63( 37.73%)d 0.03( 2.02%) 0.0000 -0.0063 0.7761 0.0071 0.0312 -0.5258 0.0187 -0.1847 0.0224 -0.2548 0.0827 0.0887 0.0663 0.0312 -0.0108 73. (0.00027) RY*( 4) C 9 s( 36.65%)p 1.64( 60.02%)d 0.09( 3.32%) 0.0000 0.0154 0.5718 0.1984 -0.0260 0.5880 -0.0138 0.3176 -0.0173 0.3904 0.0925 0.1076 0.0460 0.0944 -0.0454 74. (0.00003) RY*( 5) C 9 s( 0.89%)p10.27( 9.09%)d99.99( 90.02%) 75. (0.00002) RY*( 6) C 9 s( 1.98%)p 1.22( 2.42%)d48.31( 95.60%) 76. (0.00001) RY*( 7) C 9 s( 2.20%)p 0.09( 0.20%)d44.27( 97.60%) 77. (0.00001) RY*( 8) C 9 s( 1.80%)p 1.07( 1.92%)d53.54( 96.28%) 78. (0.00001) RY*( 9) C 9 s( 0.02%)p99.99( 6.90%)d99.99( 93.08%) 79. (0.00000) RY*(10) C 9 s( 95.55%)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 -0.0300 0.0142 -0.0317 81. (0.00005) RY*( 2) H 10 s( 0.05%)p99.99( 99.95%) 82. (0.00005) RY*( 3) H 10 s( 0.01%)p99.99( 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 -0.0430 -0.0323 0.0085 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 -0.0368 0.0222 0.0292 89. (0.00005) RY*( 2) H 12 s( 0.02%)p99.99( 99.98%) 90. (0.00005) RY*( 3) H 12 s( 0.04%)p99.99( 99.96%) 91. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 92. (0.00540) RY*( 1) C 13 s( 2.18%)p34.49( 75.01%)d10.49( 22.82%) 0.0000 -0.0278 0.1289 0.0660 -0.0463 0.6733 0.0045 -0.2856 0.0169 0.4612 0.2090 0.0196 0.1594 -0.3353 0.2152 93. (0.00513) RY*( 2) C 13 s( 31.54%)p 1.60( 50.37%)d 0.57( 18.09%) 0.0000 0.0112 0.5613 -0.0148 0.0093 0.1000 0.0438 0.0048 0.0251 -0.7008 0.1228 0.1306 0.1379 -0.3498 0.0858 94. (0.00279) RY*( 3) C 13 s( 5.80%)p14.28( 82.84%)d 1.96( 11.36%) 0.0000 0.0171 0.2372 -0.0383 0.0149 -0.4118 -0.0179 -0.8077 0.0347 0.0682 0.0787 0.0848 -0.0248 0.2224 0.2239 95. (0.00163) RY*( 4) C 13 s( 12.70%)p 1.31( 16.62%)d 5.57( 70.68%) 0.0000 0.0061 0.3520 -0.0549 0.0129 -0.0497 -0.0029 0.3089 0.0175 0.2605 -0.5486 0.3975 0.0207 0.1194 0.4829 96. (0.00103) RY*( 5) C 13 s( 39.51%)p 0.12( 4.87%)d 1.41( 55.62%) 0.0000 0.0065 0.6236 0.0785 0.0396 0.0939 0.0125 0.0607 0.0139 0.1852 -0.1456 -0.5982 -0.1358 0.2547 -0.3064 97. (0.00064) RY*( 6) C 13 s( 0.93%)p46.10( 42.66%)d60.95( 56.41%) 0.0000 0.0229 0.0691 -0.0629 0.0298 -0.5444 0.0079 0.2188 0.0115 0.2852 0.2063 -0.3484 0.0678 -0.5763 0.2519 98. (0.00011) RY*( 7) C 13 s( 35.50%)p 0.37( 13.25%)d 1.44( 51.25%) 0.0000 0.0053 0.2256 0.5514 -0.0157 -0.2232 -0.0014 0.1294 -0.0101 0.2561 0.2804 0.4749 0.1679 0.0002 -0.4245 99. (0.00002) RY*( 8) C 13 s( 1.33%)p 7.69( 10.25%)d66.29( 88.41%) 100. (0.00001) RY*( 9) C 13 s( 0.76%)p 0.64( 0.49%)d99.99( 98.75%) 101. (0.00000) RY*(10) C 13 s( 69.63%)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 0.0424 -0.1138 0.0948 103. (0.00006) RY*( 2) H 14 s( 0.22%)p99.99( 99.78%) 104. (0.00003) RY*( 3) H 14 s( 1.48%)p66.56( 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 0.0886 0.0307 -0.0924 107. (0.00008) RY*( 2) H 15 s( 0.18%)p99.99( 99.82%) 108. (0.00004) RY*( 3) H 15 s( 1.12%)p88.07( 98.88%) 109. (0.00001) RY*( 4) H 15 s( 0.49%)p99.99( 99.51%) 110. (0.00128) RY*( 1) N 16 s( 52.89%)p 0.85( 44.83%)d 0.04( 2.28%) 0.0000 0.0011 0.7253 -0.0535 -0.0053 0.1550 0.0036 0.4053 0.0026 0.5099 -0.0051 -0.0715 0.1050 0.0804 -0.0121 111. (0.00086) RY*( 2) N 16 s( 18.91%)p 3.25( 61.39%)d 1.04( 19.70%) 0.0000 0.0004 0.4296 0.0679 -0.0070 -0.5726 0.0011 -0.5316 -0.0014 -0.0581 0.0236 -0.4105 0.0771 -0.1325 0.0664 112. (0.00068) RY*( 3) N 16 s( 5.78%)p 0.81( 4.70%)d15.48( 89.52%) 0.0000 0.0004 0.2386 0.0299 -0.0027 -0.1702 0.0009 -0.0553 -0.0031 -0.1221 -0.7355 0.4890 -0.3015 0.0524 0.1463 113. (0.00065) RY*( 4) N 16 s( 0.83%)p 0.55( 0.45%)d99.99( 98.72%) 0.0000 0.0003 0.0872 0.0261 -0.0022 0.0349 -0.0060 0.0530 -0.0052 -0.0212 0.2025 -0.2208 -0.9163 0.0087 -0.2404 114. (0.00058) RY*( 5) N 16 s( 8.00%)p 0.76( 6.08%)d10.75( 85.92%) 0.0000 0.0015 0.2796 0.0423 0.0162 0.0804 0.0029 -0.1145 -0.0082 -0.2023 0.5787 0.4957 -0.0969 -0.1069 0.5078 115. (0.00055) RY*( 6) N 16 s( 1.20%)p 4.48( 5.40%)d77.56( 93.40%) 0.0000 0.0005 0.1097 0.0023 0.0063 0.0490 -0.0150 -0.2011 0.0100 0.1038 0.0782 0.3951 0.0863 -0.5813 -0.6531 116. (0.00042) RY*( 7) N 16 s( 3.02%)p 2.03( 6.15%)d30.03( 90.83%) 0.0000 0.0007 0.1437 0.0980 0.0042 -0.0759 0.0117 -0.1892 0.0137 -0.1400 0.1899 0.2471 0.1127 0.7738 -0.4469 117. (0.00029) RY*( 8) N 16 s( 9.01%)p 8.88( 80.06%)d 1.21( 10.93%) 0.0000 0.0019 0.2939 0.0611 -0.0039 0.1141 -0.0042 0.3908 0.0030 -0.7967 -0.0568 -0.1905 0.1503 -0.1419 -0.1645 118. (0.00020) RY*( 9) N 16 s( 2.56%)p34.85( 89.32%)d 3.17( 8.12%) 0.0000 0.0044 0.1598 0.0091 -0.0051 0.7671 0.0008 -0.5488 -0.0029 -0.0591 -0.1910 -0.1969 0.0037 0.0449 0.0625 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( 3.08%)p28.95( 89.21%)d 2.50( 7.71%) 0.0000 -0.0007 0.1727 -0.0313 -0.0034 -0.2198 0.0049 0.7448 -0.0022 -0.5375 -0.1657 0.0879 0.0089 0.1305 0.1577 121. (0.00125) RY*( 2) O 17 s( 8.25%)p10.59( 87.36%)d 0.53( 4.39%) 0.0000 -0.0045 0.2870 -0.0097 0.0043 0.6006 -0.0072 -0.3533 -0.0075 -0.6229 0.0297 0.1270 0.0681 -0.1023 0.1084 122. (0.00015) RY*( 3) O 17 s( 74.94%)p 0.26( 19.20%)d 0.08( 5.86%) 0.0000 0.0004 0.8616 0.0835 0.0026 0.1193 -0.0002 0.0899 -0.0132 0.4117 -0.0757 0.0240 -0.0363 0.2191 -0.0548 123. (0.00006) RY*( 4) O 17 s( 5.00%)p17.00( 84.98%)d 2.00( 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( 1.29%)p 2.11( 2.72%)d74.41( 95.99%) 126. (0.00000) RY*( 7) O 17 s( 2.12%)p 3.15( 6.66%)d43.07( 91.22%) 127. (0.00001) RY*( 8) O 17 s( 0.01%)p99.99( 4.43%)d99.99( 95.56%) 128. (0.00001) RY*( 9) O 17 s( 5.65%)p 0.82( 4.63%)d15.87( 89.71%) 129. (0.00000) RY*(10) O 17 s( 0.03%)p27.89( 0.83%)d99.99( 99.14%) 130. (0.00123) RY*( 1) H 18 s( 54.91%)p 0.82( 45.09%) 0.0078 0.7410 -0.3943 0.5408 0.0547 131. (0.00081) RY*( 2) H 18 s( 21.66%)p 3.62( 78.34%) 0.0094 0.4653 0.1716 -0.4367 -0.7505 132. (0.00064) RY*( 3) H 18 s( 19.97%)p 4.01( 80.03%) 0.0038 0.4468 0.7082 -0.1492 0.5259 133. (0.00001) RY*( 4) H 18 s( 3.69%)p26.13( 96.31%) 134. (0.00475) BD*( 1) C 1 - H 2 ( 36.71%) 0.6059* C 1 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 0.5120 0.0033 -0.0004 -0.0492 -0.0006 -0.8551 0.0080 0.0542 0.0260 0.0023 0.0000 0.0017 -0.0196 -0.0118 ( 63.29%) -0.7956* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0012 0.0221 -0.0061 135. (0.00648) BD*( 1) C 1 - H 3 ( 35.78%) 0.5982* C 1 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0037 0.0003 -0.7113 0.0135 -0.2935 0.0122 -0.3711 -0.0173 -0.0124 -0.0113 -0.0053 -0.0114 0.0076 ( 64.22%) -0.8014* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 0.0188 0.0060 0.0123 136. (0.00457) BD*( 1) C 1 - H 4 ( 36.68%) 0.6056* C 1 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0026 0.0004 0.6996 -0.0109 -0.3695 0.0125 -0.3288 -0.0203 0.0152 0.0096 -0.0053 -0.0096 0.0089 ( 63.32%) -0.7958* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0174 0.0080 0.0125 137. (0.01839) BD*( 1) C 1 - N 16 ( 66.41%) 0.8149* C 1 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 0.0358 -0.0002 0.2119 0.0099 -0.8640 -0.0365 0.0004 -0.0027 -0.0162 -0.0019 0.0370 ( 33.59%) -0.5796* N 16 s( 25.42%)p 2.93( 74.55%)d 0.00( 0.03%) 0.0000 0.5042 -0.0022 0.0001 -0.0382 -0.0008 -0.2090 0.0001 0.8369 0.0007 0.0006 -0.0020 -0.0069 -0.0007 0.0159 138. (0.00662) BD*( 1) C 5 - H 6 ( 36.33%) 0.6027* C 5 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0034 0.0004 -0.6807 0.0126 -0.3051 -0.0199 -0.4202 0.0085 -0.0085 -0.0161 -0.0054 -0.0119 0.0021 ( 63.67%) -0.7979* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 0.0168 0.0110 0.0109 139. (0.00504) BD*( 1) C 5 - H 7 ( 36.87%) 0.6072* C 5 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.05%) 0.0000 0.5113 0.0036 -0.0005 0.0480 -0.0027 0.1818 0.0243 -0.8378 0.0114 0.0002 -0.0023 -0.0046 0.0003 0.0225 ( 63.13%) -0.7946* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0005 -0.0091 0.0210 140. (0.00478) BD*( 1) C 5 - H 8 ( 36.38%) 0.6032* C 5 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 -0.5146 -0.0029 0.0004 0.7304 -0.0137 -0.2954 -0.0203 -0.3366 0.0089 0.0087 0.0139 -0.0042 -0.0140 0.0053 ( 63.62%) -0.7976* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0180 0.0116 0.0080 141. (0.01906) BD*( 1) C 5 - N 16 ( 65.94%) 0.8120* C 5 s( 20.82%)p 3.80( 79.02%)d 0.01( 0.16%) 0.0003 0.4557 -0.0238 0.0025 0.0007 -0.0008 -0.8841 -0.0377 0.0846 0.0040 -0.0002 -0.0002 -0.0065 -0.0344 -0.0197 ( 34.06%) -0.5836* N 16 s( 25.48%)p 2.92( 74.49%)d 0.00( 0.03%) 0.0000 0.5048 -0.0036 0.0001 0.0012 -0.0005 0.8584 0.0020 -0.0895 -0.0002 -0.0007 0.0003 -0.0032 -0.0153 -0.0087 142. (0.00514) BD*( 1) C 9 - H 10 ( 36.65%) 0.6054* C 9 s( 26.28%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 0.5126 0.0036 -0.0004 0.0568 -0.0227 0.2328 -0.0140 -0.8238 0.0011 0.0014 -0.0057 -0.0118 -0.0017 0.0187 ( 63.35%) -0.7959* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0026 -0.0041 0.0225 143. (0.00520) 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 0.0037 -0.0004 0.0438 -0.0224 -0.8527 0.0044 0.0816 -0.0137 -0.0052 0.0002 -0.0057 -0.0187 -0.0107 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 0.0028 0.0228 -0.0001 144. (0.00457) BD*( 1) C 9 - H 12 ( 36.30%) 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 0.7155 0.0064 -0.3071 0.0160 -0.3578 0.0189 0.0125 0.0146 -0.0072 -0.0084 0.0036 ( 63.70%) -0.7981* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0211 0.0059 0.0069 145. (0.01703) BD*( 1) C 9 - N 16 ( 65.93%) 0.8119* C 9 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) -0.0003 -0.4576 0.0233 -0.0025 -0.6925 -0.0275 -0.3504 -0.0157 -0.4299 -0.0197 -0.0214 -0.0261 -0.0136 -0.0160 0.0061 ( 34.07%) -0.5837* N 16 s( 25.65%)p 2.90( 74.32%)d 0.00( 0.03%) 0.0000 -0.5064 0.0026 0.0000 0.6709 0.0027 0.3407 -0.0002 0.4207 -0.0002 -0.0094 -0.0121 -0.0061 -0.0075 0.0028 146. (0.02206) 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 -0.0359 0.0295 -0.8360 0.0143 0.1370 -0.0170 0.0051 -0.0014 -0.0084 -0.0213 -0.0089 ( 62.92%) -0.7932* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0046 -0.0016 0.0232 -0.0021 147. (0.01894) BD*( 1) C 13 - H 15 ( 37.67%) 0.6137* C 13 s( 28.26%)p 2.54( 71.68%)d 0.00( 0.06%) 0.0000 0.5313 0.0173 -0.0002 0.0073 0.0157 0.2007 -0.0246 -0.8219 0.0097 -0.0006 0.0025 -0.0118 -0.0029 0.0221 ( 62.33%) -0.7895* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0034 -0.0009 -0.0024 0.0234 148. (0.09016) BD*( 1) C 13 - N 16 ( 67.28%) 0.8203* C 13 s( 20.26%)p 3.93( 79.56%)d 0.01( 0.18%) 0.0003 0.4499 -0.0134 -0.0006 -0.7171 -0.0205 0.3750 0.0078 0.3746 0.0035 -0.0251 -0.0244 0.0101 0.0183 -0.0105 ( 32.72%) -0.5720* N 16 s( 23.45%)p 3.26( 76.52%)d 0.00( 0.03%) 0.0000 0.4843 0.0027 0.0002 0.7402 -0.0032 -0.3209 0.0016 -0.3380 0.0026 -0.0094 -0.0104 0.0043 0.0087 -0.0047 149. (0.00723) BD*( 1) C 13 - O 17 ( 66.10%) 0.8130* C 13 s( 23.72%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4844 -0.0507 0.0000 0.6916 0.0486 0.3424 0.0034 0.4024 0.0230 0.0288 0.0311 0.0157 0.0182 -0.0079 ( 33.90%) -0.5822* O 17 s( 32.29%)p 2.09( 67.63%)d 0.00( 0.08%) 0.0000 0.5682 -0.0061 -0.0029 -0.6521 -0.0052 -0.2776 -0.0071 -0.4170 -0.0001 0.0062 0.0232 0.0015 0.0135 0.0058 150. (0.00588) 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 -0.4308 -0.0283 -0.6239 -0.0166 0.4497 -0.0089 -0.0049 0.0037 0.0223 0.0095 -0.0107 ( 76.26%) -0.8733* H 18 s( 99.77%)p 0.00( 0.23%) -0.9989 0.0032 0.0271 0.0321 -0.0229 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 81.6 266.0 81.7 269.6 3.6 -- -- -- 14. BD ( 1) C 13 - H 15 167.7 97.9 167.7 82.6 3.3 -- -- -- 15. BD ( 1) C 13 - N 16 67.2 155.8 65.5 152.6 3.4 -- -- -- 16. BD ( 1) C 13 - O 17 61.3 24.1 62.5 25.0 1.5 120.2 203.4 1.6 17. BD ( 1) O 17 - H 18 122.6 56.3 119.2 54.4 3.8 -- -- -- 24. LP ( 1) O 17 -- -- 30.0 320.6 -- -- -- -- 25. LP ( 2) O 17 -- -- 62.5 128.8 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /141. BD*( 1) C 5 - N 16 2.67 0.77 0.041 2. BD ( 1) C 1 - H 3 /145. BD*( 1) C 9 - N 16 2.75 0.77 0.041 3. BD ( 1) C 1 - H 4 /148. BD*( 1) C 13 - N 16 2.62 0.72 0.040 4. BD ( 1) C 1 - N 16 / 49. RY*( 2) C 5 0.93 1.60 0.034 4. BD ( 1) C 1 - N 16 / 70. RY*( 1) C 9 0.86 1.60 0.033 4. BD ( 1) C 1 - N 16 / 92. RY*( 1) C 13 0.78 1.77 0.033 4. BD ( 1) C 1 - N 16 /139. BD*( 1) C 5 - H 7 1.15 1.17 0.033 4. BD ( 1) C 1 - N 16 /141. BD*( 1) C 5 - N 16 0.67 0.97 0.023 4. BD ( 1) C 1 - N 16 /142. BD*( 1) C 9 - H 10 1.14 1.18 0.033 4. BD ( 1) C 1 - N 16 /145. BD*( 1) C 9 - N 16 0.66 0.97 0.023 4. BD ( 1) C 1 - N 16 /147. BD*( 1) C 13 - H 15 0.77 1.16 0.027 5. BD ( 1) C 5 - H 6 /145. BD*( 1) C 9 - N 16 2.77 0.78 0.042 6. BD ( 1) C 5 - H 7 /137. BD*( 1) C 1 - N 16 2.65 0.78 0.041 7. BD ( 1) C 5 - H 8 /148. BD*( 1) C 13 - N 16 2.70 0.73 0.040 8. BD ( 1) C 5 - N 16 / 27. RY*( 2) C 1 0.92 1.59 0.034 8. BD ( 1) C 5 - N 16 / 70. RY*( 1) C 9 1.06 1.61 0.037 8. BD ( 1) C 5 - N 16 / 94. RY*( 3) C 13 1.12 1.69 0.039 8. BD ( 1) C 5 - N 16 /134. BD*( 1) C 1 - H 2 1.05 1.19 0.032 8. BD ( 1) C 5 - N 16 /137. BD*( 1) C 1 - N 16 0.67 0.98 0.023 8. BD ( 1) C 5 - N 16 /143. BD*( 1) C 9 - H 11 1.11 1.18 0.032 8. BD ( 1) C 5 - N 16 /145. BD*( 1) C 9 - N 16 0.65 0.98 0.023 8. BD ( 1) C 5 - N 16 /146. BD*( 1) C 13 - H 14 0.63 1.19 0.025 9. BD ( 1) C 9 - H 10 /137. BD*( 1) C 1 - N 16 2.69 0.78 0.041 10. BD ( 1) C 9 - H 11 /141. BD*( 1) C 5 - N 16 2.74 0.78 0.041 11. BD ( 1) C 9 - H 12 /148. BD*( 1) C 13 - N 16 2.59 0.73 0.040 12. BD ( 1) C 9 - N 16 / 27. RY*( 2) C 1 1.01 1.59 0.036 12. BD ( 1) C 9 - N 16 / 49. RY*( 2) C 5 0.99 1.60 0.036 12. BD ( 1) C 9 - N 16 /135. BD*( 1) C 1 - H 3 1.01 1.21 0.031 12. BD ( 1) C 9 - N 16 /137. BD*( 1) C 1 - N 16 0.68 0.98 0.023 12. BD ( 1) C 9 - N 16 /138. BD*( 1) C 5 - H 6 1.09 1.19 0.032 12. BD ( 1) C 9 - N 16 /141. BD*( 1) C 5 - N 16 0.68 0.98 0.023 12. BD ( 1) C 9 - N 16 /149. BD*( 1) C 13 - O 17 1.68 1.06 0.038 13. BD ( 1) C 13 - H 14 /120. RY*( 1) O 17 1.02 1.73 0.038 13. BD ( 1) C 13 - H 14 /141. BD*( 1) C 5 - N 16 2.58 0.79 0.040 13. BD ( 1) C 13 - H 14 /150. BD*( 1) O 17 - H 18 2.22 1.01 0.042 14. BD ( 1) C 13 - H 15 /120. RY*( 1) O 17 0.51 1.74 0.027 14. BD ( 1) C 13 - H 15 /137. BD*( 1) C 1 - N 16 2.31 0.80 0.039 15. BD ( 1) C 13 - N 16 / 26. RY*( 1) C 1 1.22 1.54 0.039 15. BD ( 1) C 13 - N 16 / 48. RY*( 1) C 5 1.16 1.51 0.038 15. BD ( 1) C 13 - N 16 / 71. RY*( 2) C 9 1.29 1.57 0.040 15. BD ( 1) C 13 - N 16 /121. RY*( 2) O 17 0.55 1.80 0.028 15. BD ( 1) C 13 - N 16 /136. BD*( 1) C 1 - H 4 1.19 1.16 0.033 15. BD ( 1) C 13 - N 16 /137. BD*( 1) C 1 - N 16 0.57 0.95 0.021 15. BD ( 1) C 13 - N 16 /140. BD*( 1) C 5 - H 8 1.23 1.16 0.034 15. BD ( 1) C 13 - N 16 /141. BD*( 1) C 5 - N 16 0.55 0.95 0.020 15. BD ( 1) C 13 - N 16 /144. BD*( 1) C 9 - H 12 1.18 1.16 0.033 16. BD ( 1) C 13 - O 17 /145. BD*( 1) C 9 - N 16 0.97 1.14 0.030 17. BD ( 1) O 17 - H 18 / 92. RY*( 1) C 13 0.96 1.78 0.037 17. BD ( 1) O 17 - H 18 / 93. RY*( 2) C 13 0.86 1.93 0.036 17. BD ( 1) O 17 - H 18 /146. BD*( 1) C 13 - H 14 1.86 1.18 0.042 17. BD ( 1) O 17 - H 18 /147. BD*( 1) C 13 - H 15 0.62 1.17 0.024 17. BD ( 1) O 17 - H 18 /148. BD*( 1) C 13 - N 16 0.51 0.93 0.020 18. CR ( 1) C 1 / 36. RY*( 1) H 2 0.52 10.76 0.067 18. CR ( 1) C 1 / 40. RY*( 1) H 3 0.61 10.80 0.073 18. CR ( 1) C 1 / 44. RY*( 1) H 4 0.52 10.76 0.067 18. CR ( 1) C 1 /117. RY*( 8) N 16 0.78 11.24 0.084 19. CR ( 1) C 5 / 58. RY*( 1) H 6 0.57 10.79 0.070 19. CR ( 1) C 5 / 62. RY*( 1) H 7 0.51 10.76 0.066 19. CR ( 1) C 5 / 66. RY*( 1) H 8 0.54 10.76 0.068 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 /118. RY*( 9) N 16 0.54 11.21 0.069 21. CR ( 1) C 13 /149. BD*( 1) C 13 - O 17 0.51 10.51 0.066 21. CR ( 1) C 13 /150. BD*( 1) O 17 - H 18 0.54 10.65 0.068 22. CR ( 1) N 16 / 28. RY*( 3) C 1 0.85 15.33 0.102 22. CR ( 1) N 16 / 50. RY*( 3) C 5 0.89 15.31 0.104 22. CR ( 1) N 16 / 72. RY*( 3) C 9 0.78 15.38 0.098 23. CR ( 1) O 17 / 92. RY*( 1) C 13 0.90 20.04 0.120 23. CR ( 1) O 17 / 93. RY*( 2) C 13 0.58 20.18 0.097 23. CR ( 1) O 17 / 94. RY*( 3) C 13 0.91 19.94 0.120 24. LP ( 1) O 17 / 92. RY*( 1) C 13 0.90 1.64 0.034 24. LP ( 1) O 17 / 93. RY*( 2) C 13 0.66 1.78 0.031 24. LP ( 1) O 17 / 94. RY*( 3) C 13 0.71 1.54 0.030 24. LP ( 1) O 17 / 95. RY*( 4) C 13 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 /146. BD*( 1) C 13 - H 14 1.21 1.04 0.032 24. LP ( 1) O 17 /147. BD*( 1) C 13 - H 15 3.98 1.03 0.057 25. LP ( 2) O 17 / 92. RY*( 1) C 13 0.69 1.36 0.028 25. LP ( 2) O 17 / 93. RY*( 2) C 13 0.70 1.51 0.030 25. LP ( 2) O 17 / 97. RY*( 6) C 13 0.96 1.84 0.038 25. LP ( 2) O 17 /130. RY*( 1) H 18 1.00 1.77 0.038 25. LP ( 2) O 17 /131. RY*( 2) H 18 1.03 2.32 0.045 25. LP ( 2) O 17 /145. BD*( 1) C 9 - N 16 0.58 0.56 0.016 25. LP ( 2) O 17 /146. BD*( 1) C 13 - H 14 2.96 0.77 0.043 25. LP ( 2) O 17 /147. BD*( 1) C 13 - H 15 0.83 0.75 0.023 25. LP ( 2) O 17 /148. BD*( 1) C 13 - N 16 18.99 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 1.99082 -0.70257 141(v) 2. BD ( 1) C 1 - H 3 1.99055 -0.69939 145(v) 3. BD ( 1) C 1 - H 4 1.99048 -0.70342 148(v) 4. BD ( 1) C 1 - N 16 1.98443 -0.89997 139(v),142(v),49(v),70(v) 92(v),147(v),141(g),145(g) 5. BD ( 1) C 5 - H 6 1.99097 -0.70876 145(v) 6. BD ( 1) C 5 - H 7 1.99112 -0.71041 137(v) 7. BD ( 1) C 5 - H 8 1.99045 -0.70830 148(v) 8. BD ( 1) C 5 - N 16 1.98526 -0.90708 94(v),143(v),70(v),134(v) 27(v),137(g),145(g),146(v) 9. BD ( 1) C 9 - H 10 1.99083 -0.71067 137(v) 10. BD ( 1) C 9 - H 11 1.99060 -0.70996 141(v) 11. BD ( 1) C 9 - H 12 1.99028 -0.70905 148(v) 12. BD ( 1) C 9 - N 16 1.98456 -0.90897 149(v),138(v),27(v),135(v) 49(v),141(g),137(g) 13. BD ( 1) C 13 - H 14 1.98440 -0.71935 141(v),150(v),120(v) 14. BD ( 1) C 13 - H 15 1.99025 -0.73193 137(v),120(v) 15. BD ( 1) C 13 - N 16 1.98192 -0.87636 71(v),140(v),26(v),136(v) 144(v),48(v),137(g),141(g) 121(v) 16. BD ( 1) C 13 - O 17 1.99697 -1.06978 145(v) 17. BD ( 1) O 17 - H 18 1.98889 -0.90674 146(v),92(v),93(v),147(v) 148(v) 18. CR ( 1) C 1 1.99946 -10.28086 117(v),40(v),44(v),36(v) 19. CR ( 1) C 5 1.99946 -10.28732 58(v),66(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 -10.36052 118(v),150(v),149(g) 22. CR ( 1) N 16 1.99949 -14.46989 50(v),28(v),72(v) 23. CR ( 1) O 17 1.99981 -19.16075 94(v),92(v),93(v) 24. LP ( 1) O 17 1.97910 -0.76070 147(v),146(v),92(v),95(v) 94(v),93(v),132(v) 25. LP ( 2) O 17 1.90239 -0.48932 148(v),146(v),131(v),130(v) 97(v),147(v),93(v),92(v) 145(r) 26. RY*( 1) C 1 0.00335 0.66786 27. RY*( 2) C 1 0.00310 0.68263 28. RY*( 3) C 1 0.00162 0.86304 29. RY*( 4) C 1 0.00031 0.96064 30. RY*( 5) C 1 0.00004 2.12412 31. RY*( 6) C 1 0.00002 1.95583 32. RY*( 7) C 1 0.00002 1.84148 33. RY*( 8) C 1 0.00001 2.25598 34. RY*( 9) C 1 0.00001 2.13528 35. RY*( 10) C 1 0.00000 3.79698 36. RY*( 1) H 2 0.00051 0.48212 37. RY*( 2) H 2 0.00006 2.18107 38. RY*( 3) H 2 0.00005 2.16643 39. RY*( 4) H 2 0.00000 2.78144 40. RY*( 1) H 3 0.00105 0.52400 41. RY*( 2) H 3 0.00007 2.19443 42. RY*( 3) H 3 0.00005 2.18591 43. RY*( 4) H 3 0.00001 2.75597 44. RY*( 1) H 4 0.00050 0.47661 45. RY*( 2) H 4 0.00006 2.17404 46. RY*( 3) H 4 0.00005 2.16322 47. RY*( 4) H 4 0.00000 2.78935 48. RY*( 1) C 5 0.00365 0.63243 49. RY*( 2) C 5 0.00306 0.69554 50. RY*( 3) C 5 0.00152 0.84188 51. RY*( 4) C 5 0.00035 0.93848 52. RY*( 5) C 5 0.00005 2.03173 53. RY*( 6) C 5 0.00002 1.88097 54. RY*( 7) C 5 0.00001 2.11666 55. RY*( 8) C 5 0.00001 2.01001 56. RY*( 9) C 5 0.00002 2.43439 57. RY*( 10) C 5 0.00000 3.62477 58. RY*( 1) H 6 0.00140 0.50181 59. RY*( 2) H 6 0.00006 2.17604 60. RY*( 3) H 6 0.00005 2.16879 61. RY*( 4) H 6 0.00000 2.75932 62. RY*( 1) H 7 0.00053 0.47112 63. RY*( 2) H 7 0.00006 2.16612 64. RY*( 3) H 7 0.00005 2.15218 65. RY*( 4) H 7 0.00001 2.78008 66. RY*( 1) H 8 0.00050 0.47120 67. RY*( 2) H 8 0.00005 2.16766 68. RY*( 3) H 8 0.00006 2.17382 69. RY*( 4) H 8 0.00000 2.77516 70. RY*( 1) C 9 0.00303 0.69874 71. RY*( 2) C 9 0.00297 0.69449 72. RY*( 3) C 9 0.00116 0.91400 73. RY*( 4) C 9 0.00027 0.85786 74. RY*( 5) C 9 0.00003 1.92751 75. RY*( 6) C 9 0.00002 2.02476 76. RY*( 7) C 9 0.00001 2.11857 77. RY*( 8) C 9 0.00001 1.96234 78. RY*( 9) C 9 0.00001 2.14854 79. RY*( 10) C 9 0.00000 3.86097 80. RY*( 1) H 10 0.00058 0.47412 81. RY*( 2) H 10 0.00005 2.17189 82. RY*( 3) H 10 0.00005 2.16503 83. RY*( 4) H 10 0.00000 2.76848 84. RY*( 1) H 11 0.00058 0.47839 85. RY*( 2) H 11 0.00005 2.16897 86. RY*( 3) H 11 0.00005 2.16805 87. RY*( 4) H 11 0.00000 2.76820 88. RY*( 1) H 12 0.00055 0.46944 89. RY*( 2) H 12 0.00005 2.17320 90. RY*( 3) H 12 0.00005 2.17110 91. RY*( 4) H 12 0.00000 2.77389 92. RY*( 1) C 13 0.00540 0.87437 93. RY*( 2) C 13 0.00513 1.01921 94. RY*( 3) C 13 0.00279 0.78255 95. RY*( 4) C 13 0.00163 1.69208 96. RY*( 5) C 13 0.00103 1.61636 97. RY*( 6) C 13 0.00064 1.34780 98. RY*( 7) C 13 0.00011 2.44922 99. RY*( 8) C 13 0.00002 1.89860 100. RY*( 9) C 13 0.00001 1.97128 101. RY*( 10) C 13 0.00000 3.38880 102. RY*( 1) H 14 0.00124 0.49080 103. RY*( 2) H 14 0.00006 2.17411 104. RY*( 3) H 14 0.00003 2.26241 105. RY*( 4) H 14 0.00001 2.75017 106. RY*( 1) H 15 0.00100 0.47095 107. RY*( 2) H 15 0.00008 2.13096 108. RY*( 3) H 15 0.00004 2.26093 109. RY*( 4) H 15 0.00001 2.76425 110. RY*( 1) N 16 0.00128 1.23671 111. RY*( 2) N 16 0.00086 1.22308 112. RY*( 3) N 16 0.00068 1.71537 113. RY*( 4) N 16 0.00065 1.77882 114. RY*( 5) N 16 0.00058 2.04050 115. RY*( 6) N 16 0.00055 2.11033 116. RY*( 7) N 16 0.00042 1.94937 117. RY*( 8) N 16 0.00029 0.96167 118. RY*( 9) N 16 0.00020 0.84782 119. RY*( 10) N 16 0.00001 3.81434 120. RY*( 1) O 17 0.00185 1.01151 121. RY*( 2) O 17 0.00125 0.92526 122. RY*( 3) O 17 0.00015 1.39459 123. RY*( 4) O 17 0.00006 1.01323 124. RY*( 5) O 17 0.00000 3.53818 125. RY*( 6) O 17 0.00001 2.20322 126. RY*( 7) O 17 0.00000 2.09021 127. RY*( 8) O 17 0.00001 1.86784 128. RY*( 9) O 17 0.00001 1.89666 129. RY*( 10) O 17 0.00000 2.13809 130. RY*( 1) H 18 0.00123 1.27741 131. RY*( 2) H 18 0.00081 1.83567 132. RY*( 3) H 18 0.00064 1.84316 133. RY*( 4) H 18 0.00001 2.71631 134. BD*( 1) C 1 - H 2 0.00475 0.28340 135. BD*( 1) C 1 - H 3 0.00648 0.29789 136. BD*( 1) C 1 - H 4 0.00457 0.28456 137. BD*( 1) C 1 - N 16 0.01839 0.07080 138. BD*( 1) C 5 - H 6 0.00662 0.28327 139. BD*( 1) C 5 - H 7 0.00504 0.27345 140. BD*( 1) C 5 - H 8 0.00478 0.28046 141. BD*( 1) C 5 - N 16 0.01906 0.07158 142. BD*( 1) C 9 - H 10 0.00514 0.27586 143. BD*( 1) C 9 - H 11 0.00520 0.27729 144. BD*( 1) C 9 - H 12 0.00457 0.28036 145. BD*( 1) C 9 - N 16 0.01703 0.07169 146. BD*( 1) C 13 - H 14 0.02206 0.27812 147. BD*( 1) C 13 - H 15 0.01894 0.26440 148. BD*( 1) C 13 - N 16 0.09016 0.01872 149. BD*( 1) C 13 - O 17 0.00723 0.14652 150. BD*( 1) O 17 - H 18 0.00588 0.28909 ------------------------------- Total Lewis 49.69136 ( 99.3827%) Valence non-Lewis 0.24590 ( 0.4918%) Rydberg non-Lewis 0.06274 ( 0.1255%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-7-36-2\SP\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\25- Jan-2013\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\Titl e Card Required\\1,1\C,0,-0.46436765,-0.35281831,1.46556187\H,0,-0.525 80489,-1.43785604,1.55594137\H,0,0.43939283,0.01193804,1.95085409\H,0, -1.35006045,0.10891318,1.9020337\C,0,-0.40164372,1.50674054,-0.1474209 6\H,0,0.45570408,1.91139046,0.38839852\H,0,-0.34578379,1.7595436,-1.20 75265\H,0,-1.32431092,1.90328666,0.27648846\C,0,-1.5710346,-0.58509671 ,-0.73074444\H,0,-1.52103223,-0.29859086,-1.78204118\H,0,-1.53721508,- 1.67120932,-0.63621629\H,0,-2.49304711,-0.20664659,-0.28898832\C,0,0.9 0515501,-0.57756334,-0.60035917\H,0,0.82884957,-1.65603363,-0.44144943 \H,0,0.8732329,-0.34742335,-1.66947024\N,0,-0.40042862,0.00988942,0.00 210016\O,0,2.00473389,-0.0856857,0.05961982\H,0,2.45655005,0.59137445, -0.46190764\\Version=EM64L-G09RevC.01\State=1-A\HF=-289.3947148\RMSD=5 .986e-09\Dipole=-0.5786489,0.3005455,-0.5296591\Quadrupole=0.914763,-0 .3037128,-0.6110502,2.0624876,-2.2982498,-0.2445475\PG=C01 [X(C4H12N1O 1)]\\@ WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 1 minutes 42.6 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 14:45:52 2013.