Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7664. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\iem15\2ndyearlab\n_freq_ISM.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------ N freq ------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.22584 0.61199 -0.63335 H 2.06861 -0.0663 -0.49875 H 1.03527 0.76492 -1.69578 H 1.43362 1.56668 -0.14979 C -1.17583 0.92947 -0.17852 H -1.34763 1.08058 -1.2444 H -2.05529 0.47844 0.28146 H -0.94944 1.8814 0.30213 C 0.25008 -0.21789 1.4725 H -0.64022 -0.66003 1.92009 H 1.10055 -0.88964 1.59045 H 0.46534 0.74315 1.93995 C -0.30009 -1.32357 -0.66062 H 0.55428 -1.98712 -0.52568 H -1.1865 -1.75665 -0.19674 H -0.47853 -1.15545 -1.72286 N -0.00001 0. -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225835 0.611990 -0.633352 2 1 0 2.068609 -0.066297 -0.498749 3 1 0 1.035269 0.764917 -1.695783 4 1 0 1.433624 1.566684 -0.149792 5 6 0 -1.175828 0.929466 -0.178524 6 1 0 -1.347633 1.080584 -1.244402 7 1 0 -2.055289 0.478443 0.281459 8 1 0 -0.949439 1.881401 0.302132 9 6 0 0.250078 -0.217889 1.472499 10 1 0 -0.640218 -0.660033 1.920086 11 1 0 1.100551 -0.889636 1.590448 12 1 0 0.465337 0.743154 1.939950 13 6 0 -0.300086 -1.323571 -0.660622 14 1 0 0.554284 -1.987118 -0.525682 15 1 0 -1.186495 -1.756647 -0.196742 16 1 0 -0.478533 -1.155452 -1.722857 17 7 0 -0.000008 0.000003 -0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.090166 1.786505 0.000000 4 H 1.090159 1.786506 1.786506 0.000000 5 C 2.464882 3.408880 2.686652 2.686282 0.000000 6 H 2.686205 3.679952 2.445734 3.028177 1.090160 7 H 3.408884 4.232257 3.680095 3.680049 1.090164 8 H 2.686699 3.680156 3.029400 2.445868 1.090166 9 C 2.464835 2.686234 3.408877 2.686505 2.464855 10 H 3.408848 3.679814 4.232286 3.680147 2.686550 11 H 2.686236 2.445356 3.679826 3.028676 3.408855 12 H 2.686530 3.028687 3.680197 2.445977 2.686274 13 C 2.464868 2.686570 2.686357 3.408852 2.464857 14 H 2.686622 2.446111 3.028891 3.680223 3.408851 15 H 3.408872 3.680244 3.679897 4.232228 2.686196 16 H 2.686213 3.028635 2.445434 3.679797 2.686646 17 N 1.509417 2.128923 2.128975 2.128902 1.509411 6 7 8 9 10 6 H 0.000000 7 H 1.786506 0.000000 8 H 1.786514 1.786511 0.000000 9 C 3.408851 2.686666 2.686190 0.000000 10 H 3.680240 2.446150 3.028577 1.090162 0.000000 11 H 4.232227 3.680274 3.679791 1.090165 1.786520 12 H 3.679785 3.028897 2.445331 1.090161 1.786499 13 C 2.686655 2.686170 3.408871 2.464836 2.686266 14 H 3.680305 3.679720 4.232245 2.686157 3.028163 15 H 3.028768 2.445221 3.679737 2.686612 2.445801 16 H 2.446244 3.028705 3.680327 3.408841 3.680029 17 N 2.128910 2.128922 2.128936 1.509406 2.128917 11 12 13 14 15 11 H 0.000000 12 H 1.786519 0.000000 13 C 2.686522 3.408841 0.000000 14 H 2.445584 3.679896 1.090161 0.000000 15 H 3.029247 3.680082 1.090165 1.786513 0.000000 16 H 3.679967 4.232228 1.090161 1.786507 1.786525 17 N 2.128908 2.128912 1.509404 2.128901 2.128914 16 17 16 H 0.000000 17 N 2.128911 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.223042 0.617634 -0.633273 2 1 0 2.067792 -0.059042 -0.503028 3 1 0 1.030015 0.774330 -1.694710 4 1 0 1.429355 1.570909 -0.146293 5 6 0 -1.178525 0.927183 -0.172512 6 1 0 -1.352793 1.082131 -1.237440 7 1 0 -2.055941 0.472088 0.287367 8 1 0 -0.953611 1.877757 0.311516 9 6 0 0.253504 -0.223148 1.471125 10 1 0 -0.634794 -0.669341 1.918664 11 1 0 1.105904 -0.893198 1.584728 12 1 0 0.467240 0.736560 1.942007 13 6 0 -0.298021 -1.321673 -0.665339 14 1 0 0.558289 -1.983582 -0.534720 15 1 0 -1.182423 -1.758854 -0.201479 16 1 0 -0.478967 -1.149756 -1.726543 17 7 0 -0.000008 0.000003 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175721 4.6175121 4.6174630 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0916672927 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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=43473790. 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) = -214.181263462 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=43403637. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.43D-15 1.85D-09 XBig12= 2.57D+01 1.87D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.43D-15 1.85D-09 XBig12= 7.43D-01 1.72D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 8.16D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.52D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.21D-06. 8 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.41D-13 1.14D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 2.31D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 266 with 54 vectors. Isotropic polarizability for W= 0.000000 47.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19646 -0.92557 -0.92556 -0.92555 -0.80746 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58034 -0.58034 -0.57935 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13301 -0.06862 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02630 -0.02630 -0.01162 -0.01161 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29166 0.29166 0.29680 Alpha virt. eigenvalues -- 0.29682 0.37132 0.44844 0.44844 0.44845 Alpha virt. eigenvalues -- 0.54824 0.54825 0.54826 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67852 0.67852 0.67969 Alpha virt. eigenvalues -- 0.73004 0.73118 0.73118 0.73120 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27493 1.27496 1.27499 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30286 1.58821 1.61881 1.61881 Alpha virt. eigenvalues -- 1.61882 1.63901 1.63902 1.69276 1.69276 Alpha virt. eigenvalues -- 1.69279 1.82226 1.82227 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86858 1.86859 1.86860 1.90598 1.91321 Alpha virt. eigenvalues -- 1.91321 1.91322 1.92365 1.92366 2.10497 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21819 2.21820 2.21821 Alpha virt. eigenvalues -- 2.40721 2.40722 2.44140 2.44141 2.44142 Alpha virt. eigenvalues -- 2.47241 2.47843 2.47843 2.47844 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66410 2.71267 2.71268 2.75277 Alpha virt. eigenvalues -- 2.75278 2.75279 2.95984 3.03760 3.03761 Alpha virt. eigenvalues -- 3.03761 3.20525 3.20525 3.20525 3.23327 Alpha virt. eigenvalues -- 3.23327 3.23328 3.32454 3.32455 3.96327 Alpha virt. eigenvalues -- 4.31131 4.33175 4.33177 4.33177 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 1 1 C 1S 0.00000 -0.05659 0.03224 0.79508 0.59129 2 2S -0.00003 -0.00289 0.00164 0.04034 0.02915 3 2PX -0.00022 0.00002 -0.00011 -0.00060 -0.00037 4 2PY -0.00011 0.00015 0.00004 -0.00029 -0.00019 5 2PZ 0.00011 0.00006 -0.00010 0.00032 0.00019 6 3S -0.00017 0.00108 -0.00061 -0.01422 -0.00720 7 3PX 0.00005 0.00011 0.00096 0.00132 -0.00009 8 3PY 0.00003 -0.00137 -0.00055 0.00059 -0.00003 9 3PZ -0.00003 -0.00077 0.00112 -0.00082 0.00008 10 4XX 0.00018 0.00046 -0.00039 -0.00707 -0.00541 11 4YY 0.00006 0.00058 -0.00028 -0.00697 -0.00541 12 4ZZ 0.00006 0.00044 -0.00018 -0.00699 -0.00540 13 4XY 0.00010 0.00010 0.00003 -0.00007 0.00000 14 4XZ -0.00010 0.00004 -0.00003 0.00008 0.00000 15 4YZ -0.00005 0.00002 -0.00005 0.00004 0.00000 16 2 H 1S -0.00002 -0.00010 -0.00013 0.00003 -0.00015 17 2S -0.00004 -0.00065 -0.00057 0.00208 0.00133 18 3PX 0.00005 0.00003 0.00001 0.00006 0.00007 19 3PY 0.00001 0.00006 -0.00002 -0.00014 -0.00005 20 3PZ -0.00002 0.00006 -0.00006 0.00007 0.00001 21 3 H 1S -0.00002 -0.00007 0.00015 0.00002 -0.00015 22 2S -0.00004 -0.00047 0.00084 0.00203 0.00134 23 3PX 0.00004 -0.00002 -0.00004 -0.00010 -0.00001 24 3PY 0.00002 0.00009 0.00003 -0.00001 0.00001 25 3PZ -0.00004 0.00002 0.00001 -0.00013 -0.00008 26 4 H 1S -0.00002 0.00015 -0.00002 0.00005 -0.00015 27 2S -0.00004 0.00066 -0.00001 0.00217 0.00131 28 3PX 0.00004 -0.00003 -0.00006 -0.00004 0.00002 29 3PY 0.00003 -0.00001 0.00005 0.00011 0.00007 30 3PZ -0.00001 -0.00001 -0.00007 0.00012 0.00003 31 5 C 1S 0.00000 -0.44698 -0.66937 -0.35015 0.46429 32 2S -0.00003 -0.02265 -0.03388 -0.01764 0.02272 33 2PX 0.00021 -0.00027 -0.00048 -0.00032 0.00026 34 2PY -0.00017 0.00034 0.00036 0.00011 -0.00022 35 2PZ 0.00003 0.00004 -0.00017 0.00005 0.00004 36 3S -0.00017 0.00789 0.01163 0.00576 -0.00498 37 3PX -0.00005 0.00016 0.00099 0.00123 0.00039 38 3PY 0.00004 -0.00139 -0.00058 0.00056 -0.00010 39 3PZ -0.00001 -0.00077 0.00113 -0.00078 -0.00001 40 4XX 0.00017 0.00392 0.00595 0.00324 -0.00427 41 4YY 0.00011 0.00404 0.00589 0.00305 -0.00429 42 4ZZ 0.00002 0.00388 0.00591 0.00306 -0.00429 43 4XY -0.00014 -0.00007 -0.00008 -0.00001 -0.00001 44 4XZ 0.00003 -0.00003 0.00007 -0.00006 0.00000 45 4YZ -0.00002 0.00005 -0.00006 0.00002 0.00000 46 6 H 1S -0.00002 -0.00010 0.00009 -0.00008 -0.00016 47 2S -0.00004 -0.00162 -0.00122 -0.00134 0.00096 48 3PX -0.00004 0.00001 -0.00002 -0.00007 -0.00003 49 3PY 0.00003 0.00008 0.00000 -0.00004 0.00001 50 3PZ -0.00002 0.00009 0.00013 0.00006 -0.00006 51 7 H 1S -0.00002 -0.00006 -0.00005 0.00016 -0.00013 52 2S -0.00004 -0.00140 -0.00192 -0.00012 0.00108 53 3PX -0.00005 0.00005 0.00004 0.00005 -0.00006 54 3PY 0.00002 0.00011 0.00008 0.00003 -0.00002 55 3PZ 0.00000 0.00003 -0.00012 -0.00002 0.00002 56 8 H 1S -0.00002 0.00012 -0.00008 -0.00005 -0.00016 57 2S -0.00004 -0.00049 -0.00207 -0.00120 0.00093 58 3PX -0.00003 -0.00005 -0.00007 -0.00008 -0.00001 59 3PY 0.00004 -0.00007 -0.00006 -0.00007 0.00006 60 3PZ 0.00000 -0.00003 -0.00012 0.00004 0.00003 61 9 C 1S 0.00000 -0.27768 0.72383 -0.40127 0.47326 62 2S -0.00003 -0.01408 0.03666 -0.02023 0.02317 63 2PX -0.00005 0.00002 -0.00018 -0.00007 -0.00007 64 2PY 0.00004 0.00010 0.00013 -0.00010 0.00004 65 2PZ -0.00026 0.00028 -0.00063 0.00037 -0.00034 66 3S -0.00017 0.00494 -0.01267 0.00665 -0.00514 67 3PX 0.00001 0.00012 0.00096 0.00124 0.00010 68 3PY -0.00001 -0.00136 -0.00056 0.00055 0.00014 69 3PZ 0.00006 -0.00081 0.00118 -0.00077 -0.00035 70 4XX 0.00002 0.00239 -0.00636 0.00354 -0.00437 71 4YY 0.00002 0.00243 -0.00635 0.00353 -0.00437 72 4ZZ 0.00026 0.00252 -0.00647 0.00364 -0.00435 73 4XY -0.00001 0.00004 0.00004 0.00004 0.00000 74 4XZ 0.00005 0.00001 -0.00008 -0.00009 -0.00001 75 4YZ -0.00004 0.00010 0.00005 -0.00006 -0.00001 76 10 H 1S -0.00002 -0.00004 0.00007 0.00016 -0.00013 77 2S -0.00004 -0.00090 0.00217 -0.00027 0.00111 78 3PX -0.00001 0.00002 -0.00015 0.00006 -0.00004 79 3PY -0.00001 0.00011 -0.00001 0.00004 -0.00003 80 3PZ 0.00005 0.00003 -0.00001 -0.00002 0.00004 81 11 H 1S -0.00002 -0.00012 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0.00011 0.00001 -0.00003 130 4XX -0.00001 0.00000 0.00000 0.00000 -0.00004 131 4YY 0.00000 -0.00011 -0.00002 0.00000 0.00003 132 4ZZ -0.00010 0.00002 0.00000 0.00000 0.00000 133 4XY -0.00001 0.00000 -0.00009 0.00002 0.00000 134 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 135 4YZ 0.00003 0.00000 0.00000 0.00000 0.00001 106 107 108 109 110 106 14 H 1S 0.21393 107 2S 0.09195 0.10132 108 3PX 0.00000 0.00000 0.00033 109 3PY 0.00000 0.00000 0.00000 0.00027 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 111 15 H 1S -0.00040 -0.00527 0.00008 0.00000 0.00001 112 2S -0.00527 -0.01262 0.00017 -0.00003 0.00003 113 3PX 0.00008 0.00016 0.00001 0.00000 0.00000 114 3PY 0.00001 0.00003 0.00000 0.00000 0.00000 115 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00001 0.00001 0.00006 117 2S -0.00527 -0.01262 -0.00003 -0.00001 0.00022 118 3PX 0.00004 0.00015 0.00000 0.00000 0.00000 119 3PY 0.00003 0.00009 0.00000 0.00000 0.00000 120 3PZ 0.00001 -0.00006 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00003 -0.00052 0.00000 0.00000 0.00000 124 2PY -0.00025 -0.00404 0.00000 0.00002 0.00000 125 2PZ -0.00001 -0.00020 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 -0.00002 0.00002 0.00001 127 3PX -0.00001 -0.00089 -0.00001 -0.00001 0.00000 128 3PY -0.00377 -0.01093 -0.00004 0.00018 0.00004 129 3PZ -0.00040 -0.00078 -0.00001 0.00003 -0.00001 130 4XX 0.00000 0.00004 0.00000 0.00000 0.00000 131 4YY 0.00010 0.00035 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00017 0.00000 0.00000 0.00000 133 4XY 0.00004 0.00016 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 135 4YZ 0.00001 -0.00002 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.09195 0.10132 113 3PX 0.00000 0.00000 0.00037 114 3PY 0.00000 0.00000 0.00000 0.00018 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 116 16 H 1S -0.00040 -0.00527 0.00000 0.00001 0.00008 117 2S -0.00527 -0.01262 -0.00007 0.00000 0.00024 118 3PX 0.00003 0.00012 0.00000 0.00000 0.00000 119 3PY 0.00001 0.00004 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00001 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00010 -0.00175 0.00000 0.00000 0.00000 124 2PY -0.00019 -0.00303 0.00000 0.00001 0.00000 125 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 -0.00003 0.00003 0.00001 127 3PX -0.00089 -0.00392 0.00000 0.00003 0.00000 128 3PY -0.00316 -0.00857 -0.00001 0.00014 0.00002 129 3PZ -0.00012 -0.00011 0.00000 0.00001 -0.00002 130 4XX 0.00002 0.00029 0.00000 0.00000 0.00000 131 4YY 0.00004 0.00003 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00017 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00025 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09195 0.10132 118 3PX 0.00000 0.00000 0.00014 119 3PY 0.00000 0.00000 0.00000 0.00009 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00049 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00001 -0.00024 0.00000 0.00000 0.00000 124 2PY -0.00007 -0.00101 0.00000 0.00001 0.00000 125 2PZ -0.00021 -0.00351 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00004 -0.00003 127 3PX -0.00021 -0.00064 0.00000 0.00001 0.00000 128 3PY -0.00176 -0.00362 0.00001 0.00004 0.00002 129 3PZ -0.00221 -0.00834 0.00001 0.00007 0.00002 130 4XX 0.00000 -0.00009 0.00000 0.00000 0.00000 131 4YY -0.00002 -0.00038 0.00000 0.00000 0.00000 132 4ZZ 0.00009 0.00073 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00001 0.00004 0.00000 0.00000 0.00000 135 4YZ 0.00006 0.00007 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40082 123 2PX 0.00000 0.00000 0.53113 124 2PY 0.00000 0.00000 0.00000 0.53112 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53114 126 3S -0.03896 0.38779 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15964 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15963 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15963 130 4XX -0.00068 -0.00459 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00459 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00459 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64200 127 3PX 0.00000 0.18057 128 3PY 0.00000 0.00000 0.18056 129 3PZ 0.00000 0.00000 0.00000 0.18056 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00145 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00008 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00014 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00141 132 4ZZ -0.00013 0.00158 133 4XY 0.00000 0.00000 0.00129 134 4XZ 0.00000 0.00000 0.00000 0.00107 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00112 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.62997 4 2PY 0.73136 5 2PZ 0.72958 6 3S 0.60775 7 3PX 0.19194 8 3PY 0.31027 9 3PZ 0.30821 10 4XX -0.00643 11 4YY -0.00945 12 4ZZ -0.00730 13 4XY 0.01072 14 4XZ 0.00652 15 4YZ 0.00556 16 2 H 1S 0.52577 17 2S 0.28075 18 3PX 0.00578 19 3PY 0.00394 20 3PZ 0.00214 21 3 H 1S 0.52578 22 2S 0.28075 23 3PX 0.00167 24 3PY 0.00232 25 3PZ 0.00787 26 4 H 1S 0.52578 27 2S 0.28074 28 3PX 0.00206 29 3PY 0.00680 30 3PZ 0.00299 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.63970 34 2PY 0.68785 35 2PZ 0.76335 36 3S 0.60775 37 3PX 0.20329 38 3PY 0.25949 39 3PZ 0.34765 40 4XX -0.00678 41 4YY -0.00866 42 4ZZ -0.00763 43 4XY 0.01228 44 4XZ 0.00499 45 4YZ 0.00541 46 6 H 1S 0.52577 47 2S 0.28075 48 3PX 0.00202 49 3PY 0.00216 50 3PZ 0.00769 51 7 H 1S 0.52577 52 2S 0.28075 53 3PX 0.00608 54 3PY 0.00258 55 3PZ 0.00320 56 8 H 1S 0.52577 57 2S 0.28075 58 3PX 0.00175 59 3PY 0.00680 60 3PZ 0.00330 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.76021 64 2PY 0.76153 65 2PZ 0.56916 66 3S 0.60777 67 3PX 0.34399 68 3PY 0.34551 69 3PZ 0.12095 70 4XX -0.00928 71 4YY -0.00976 72 4ZZ -0.00206 73 4XY 0.00799 74 4XZ 0.00593 75 4YZ 0.00678 76 10 H 1S 0.52577 77 2S 0.28074 78 3PX 0.00576 79 3PY 0.00327 80 3PZ 0.00283 81 11 H 1S 0.52577 82 2S 0.28074 83 3PX 0.00580 84 3PY 0.00447 85 3PZ 0.00159 86 12 H 1S 0.52578 87 2S 0.28074 88 3PX 0.00252 89 3PY 0.00639 90 3PZ 0.00296 91 13 C 1S 1.99207 92 2S 0.69480 93 2PX 0.75798 94 2PY 0.60714 95 2PZ 0.72578 96 3S 0.60781 97 3PX 0.34139 98 3PY 0.16530 99 3PZ 0.30383 100 4XX -0.00926 101 4YY -0.00599 102 4ZZ -0.00725 103 4XY 0.00987 104 4XZ 0.00417 105 4YZ 0.00806 106 14 H 1S 0.52577 107 2S 0.28073 108 3PX 0.00547 109 3PY 0.00427 110 3PZ 0.00212 111 15 H 1S 0.52577 112 2S 0.28073 113 3PX 0.00609 114 3PY 0.00290 115 3PZ 0.00287 116 16 H 1S 0.52577 117 2S 0.28073 118 3PX 0.00245 119 3PY 0.00154 120 3PZ 0.00788 121 17 N 1S 1.99176 122 2S 0.77962 123 2PX 0.82472 124 2PY 0.82471 125 2PZ 0.82473 126 3S 0.88668 127 3PX 0.41427 128 3PY 0.41424 129 3PZ 0.41424 130 4XX -0.00326 131 4YY -0.00350 132 4ZZ -0.00242 133 4XY 0.01169 134 4XZ 0.00955 135 4YZ 0.01001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928698 0.390127 0.390124 0.390120 -0.045923 -0.002991 2 H 0.390127 0.499898 -0.023036 -0.023036 0.003862 0.000011 3 H 0.390124 -0.023036 0.499908 -0.023041 -0.002990 0.003155 4 H 0.390120 -0.023036 -0.023041 0.499914 -0.002988 -0.000389 5 C -0.045923 0.003862 -0.002990 -0.002988 4.928649 0.390124 6 H -0.002991 0.000011 0.003155 -0.000389 0.390124 0.499907 7 H 0.003863 -0.000192 0.000010 0.000010 0.390122 -0.023036 8 H -0.002989 0.000010 -0.000388 0.003154 0.390124 -0.023039 9 C -0.045931 -0.002992 0.003862 -0.002988 -0.045922 0.003863 10 H 0.003863 0.000011 -0.000192 0.000010 -0.002987 0.000010 11 H -0.002993 0.003157 0.000011 -0.000389 0.003862 -0.000192 12 H -0.002989 -0.000389 0.000010 0.003153 -0.002993 0.000011 13 C -0.045951 -0.002988 -0.002991 0.003863 -0.045936 -0.002986 14 H -0.002988 0.003154 -0.000389 0.000010 0.003863 0.000010 15 H 0.003863 0.000010 0.000010 -0.000192 -0.002994 -0.000389 16 H -0.002991 -0.000389 0.003158 0.000010 -0.002987 0.003152 17 N 0.240669 -0.028836 -0.028831 -0.028843 0.240682 -0.028837 7 8 9 10 11 12 1 C 0.003863 -0.002989 -0.045931 0.003863 -0.002993 -0.002989 2 H -0.000192 0.000010 -0.002992 0.000011 0.003157 -0.000389 3 H 0.000010 -0.000388 0.003862 -0.000192 0.000011 0.000010 4 H 0.000010 0.003154 -0.002988 0.000010 -0.000389 0.003153 5 C 0.390122 0.390124 -0.045922 -0.002987 0.003862 -0.002993 6 H -0.023036 -0.023039 0.003863 0.000010 -0.000192 0.000011 7 H 0.499915 -0.023040 -0.002989 0.003153 0.000010 -0.000389 8 H -0.023040 0.499913 -0.002993 -0.000389 0.000011 0.003158 9 C -0.002989 -0.002993 4.928682 0.390121 0.390124 0.390122 10 H 0.003153 -0.000389 0.390121 0.499904 -0.023035 -0.023039 11 H 0.000010 0.000011 0.390124 -0.023035 0.499901 -0.023038 12 H -0.000389 0.003158 0.390122 -0.023039 -0.023038 0.499909 13 C -0.002995 0.003863 -0.045921 -0.002990 -0.002990 0.003863 14 H 0.000011 -0.000192 -0.002990 -0.000390 0.003156 0.000011 15 H 0.003159 0.000011 -0.002991 0.003155 -0.000388 0.000010 16 H -0.000389 0.000010 0.003863 0.000011 0.000010 -0.000192 17 N -0.028834 -0.028838 0.240686 -0.028837 -0.028841 -0.028840 13 14 15 16 17 1 C -0.045951 -0.002988 0.003863 -0.002991 0.240669 2 H -0.002988 0.003154 0.000010 -0.000389 -0.028836 3 H -0.002991 -0.000389 0.000010 0.003158 -0.028831 4 H 0.003863 0.000010 -0.000192 0.000010 -0.028843 5 C -0.045936 0.003863 -0.002994 -0.002987 0.240682 6 H -0.002986 0.000010 -0.000389 0.003152 -0.028837 7 H -0.002995 0.000011 0.003159 -0.000389 -0.028834 8 H 0.003863 -0.000192 0.000011 0.000010 -0.028838 9 C -0.045921 -0.002990 -0.002991 0.003863 0.240686 10 H -0.002990 -0.000390 0.003155 0.000011 -0.028837 11 H -0.002990 0.003156 -0.000388 0.000010 -0.028841 12 H 0.003863 0.000011 0.000010 -0.000192 -0.028840 13 C 4.928794 0.390122 0.390117 0.390123 0.240717 14 H 0.390122 0.499882 -0.023033 -0.023037 -0.028840 15 H 0.390117 -0.023033 0.499872 -0.023029 -0.028834 16 H 0.390123 -0.023037 -0.023029 0.499869 -0.028840 17 N 0.240717 -0.028840 -0.028834 -0.028840 6.780317 Mulliken charges: 1 1 C -0.195579 2 H 0.181619 3 H 0.181609 4 H 0.181621 5 C -0.195570 6 H 0.181618 7 H 0.181610 8 H 0.181615 9 C -0.195608 10 H 0.181620 11 H 0.181624 12 H 0.181622 13 C -0.195712 14 H 0.181641 15 H 0.181644 16 H 0.181648 17 N -0.397021 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349270 5 C 0.349273 9 C 0.349259 13 C 0.349220 17 N -0.397021 APT charges: 1 1 C 0.190981 2 H 0.049955 3 H 0.049951 4 H 0.049969 5 C 0.190847 6 H 0.049939 7 H 0.049985 8 H 0.049937 9 C 0.190832 10 H 0.049964 11 H 0.049978 12 H 0.049940 13 C 0.190942 14 H 0.049976 15 H 0.049925 16 H 0.049985 17 N -0.363105 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340856 5 C 0.340708 9 C 0.340714 13 C 0.340828 17 N -0.363105 Electronic spatial extent (au): = 447.1152 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8376 YY= -25.8379 ZZ= -25.8379 XY= 0.0000 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= -0.0001 ZZ= -0.0001 XY= 0.0000 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0673 YYY= -0.4797 ZZZ= 0.9781 XYY= -0.3941 XXY= 0.7737 XXZ= -0.4287 XZZ= 0.3265 YZZ= -0.2947 YYZ= -0.5503 XYZ= -0.2375 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.3234 YYYY= -174.3217 ZZZZ= -169.7369 XXXY= -1.4760 XXXZ= -3.4593 YYYX= 0.1399 YYYZ= 5.1162 ZZZX= 2.4452 ZZZY= -2.0017 XXYY= -55.5768 XXZZ= -60.1571 YYZZ= -59.1551 XXYZ= -3.1142 YYXZ= 1.0132 ZZXY= 1.3363 N-N= 2.130916672927D+02 E-N=-9.116440663752D+02 KE= 2.120122455903D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648798 21.960530 2 O -10.414341 15.884874 3 O -10.414341 15.884876 4 O -10.414338 15.884828 5 O -10.414321 15.881000 6 O -1.196462 1.779479 7 O -0.925566 1.425115 8 O -0.925561 1.425118 9 O -0.925554 1.425128 10 O -0.807462 1.477462 11 O -0.698967 1.209844 12 O -0.698966 1.209845 13 O -0.698960 1.209871 14 O -0.622468 1.005206 15 O -0.622467 1.005214 16 O -0.580347 1.123507 17 O -0.580344 1.123509 18 O -0.580343 1.123505 19 O -0.579346 1.322418 20 O -0.579344 1.322397 21 O -0.579342 1.322399 22 V -0.133013 1.097657 23 V -0.068619 1.894070 24 V -0.066629 1.237157 25 V -0.066626 1.237181 26 V -0.066619 1.237244 27 V -0.026307 1.422564 28 V -0.026305 1.422550 29 V -0.026303 1.422515 30 V -0.011622 0.925589 31 V -0.011611 0.925616 32 V -0.004252 1.250925 33 V -0.004250 1.250886 34 V -0.004245 1.251038 35 V 0.038867 1.082417 36 V 0.038869 1.082424 37 V 0.038872 1.082425 38 V 0.291645 1.860686 39 V 0.291657 1.860701 40 V 0.291659 1.860719 41 V 0.296802 1.612209 42 V 0.296816 1.612185 43 V 0.371325 2.562101 44 V 0.448439 1.799423 45 V 0.448445 1.799394 46 V 0.448447 1.799418 47 V 0.548240 2.690298 48 V 0.548246 2.690280 49 V 0.548255 2.690258 50 V 0.624794 2.184558 51 V 0.624802 2.184665 52 V 0.624811 2.184769 53 V 0.678511 2.039024 54 V 0.678520 2.038868 55 V 0.678521 2.039140 56 V 0.679688 2.465275 57 V 0.730036 2.008175 58 V 0.731181 2.542700 59 V 0.731184 2.542691 60 V 0.731202 2.542666 61 V 0.738256 2.409637 62 V 0.738262 2.409640 63 V 0.779158 2.515058 64 V 0.779159 2.515058 65 V 0.779164 2.515044 66 V 1.035896 2.366867 67 V 1.035900 2.366876 68 V 1.274931 2.475892 69 V 1.274959 2.475871 70 V 1.274986 2.475904 71 V 1.302847 2.559947 72 V 1.302850 2.559939 73 V 1.302856 2.559945 74 V 1.588211 3.270601 75 V 1.618806 3.118278 76 V 1.618810 3.118220 77 V 1.618817 3.118224 78 V 1.639010 2.948482 79 V 1.639023 2.948500 80 V 1.692762 3.372660 81 V 1.692764 3.372749 82 V 1.692786 3.372692 83 V 1.822260 2.892485 84 V 1.822267 2.892482 85 V 1.822271 2.892480 86 V 1.836602 2.834264 87 V 1.868578 3.234785 88 V 1.868591 3.234812 89 V 1.868597 3.234819 90 V 1.905983 3.698782 91 V 1.913208 3.202554 92 V 1.913210 3.202564 93 V 1.913217 3.202554 94 V 1.923653 3.138789 95 V 1.923664 3.138800 96 V 2.104972 3.465577 97 V 2.104975 3.465584 98 V 2.104984 3.465590 99 V 2.218192 3.347323 100 V 2.218201 3.347330 101 V 2.218209 3.347340 102 V 2.407207 3.679669 103 V 2.407219 3.679679 104 V 2.441401 3.627959 105 V 2.441413 3.627986 106 V 2.441422 3.627950 107 V 2.472412 3.568735 108 V 2.478430 3.769186 109 V 2.478432 3.769153 110 V 2.478444 3.769073 111 V 2.664088 3.788459 112 V 2.664093 3.788466 113 V 2.664097 3.788467 114 V 2.712669 4.020626 115 V 2.712682 4.020642 116 V 2.752772 4.201827 117 V 2.752779 4.201849 118 V 2.752791 4.201874 119 V 2.959839 4.909511 120 V 3.037604 4.951378 121 V 3.037609 4.951386 122 V 3.037612 4.951391 123 V 3.205246 5.056645 124 V 3.205247 5.056646 125 V 3.205250 5.056645 126 V 3.233266 5.099088 127 V 3.233274 5.099090 128 V 3.233277 5.099089 129 V 3.324540 5.147178 130 V 3.324548 5.147180 131 V 3.963270 10.541355 132 V 4.311310 10.095354 133 V 4.331752 10.115404 134 V 4.331766 10.115395 135 V 4.331769 10.115386 Total kinetic energy from orbitals= 2.120122455903D+02 Exact polarizability: 47.614 0.000 47.613 0.000 0.000 47.614 Approx polarizability: 63.536 0.000 63.536 0.000 0.000 63.536 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N freq Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29165 2 C 1 S Val( 2S) 1.11516 -0.47637 3 C 1 S Ryd( 3S) 0.00132 1.10847 4 C 1 S Ryd( 4S) 0.00001 4.13162 5 C 1 px Val( 2p) 0.95357 -0.27559 6 C 1 px Ryd( 3p) 0.00319 0.44134 7 C 1 py Val( 2p) 1.20253 -0.29490 8 C 1 py Ryd( 3p) 0.00310 0.50352 9 C 1 pz Val( 2p) 1.19818 -0.29456 10 C 1 pz Ryd( 3p) 0.00310 0.50245 11 C 1 dxy Ryd( 3d) 0.00101 2.18276 12 C 1 dxz Ryd( 3d) 0.00065 1.95542 13 C 1 dyz Ryd( 3d) 0.00059 2.06389 14 C 1 dx2y2 Ryd( 3d) 0.00063 2.03539 15 C 1 dz2 Ryd( 3d) 0.00089 2.26627 16 H 2 S Val( 1S) 0.72994 -0.09192 17 H 2 S Ryd( 2S) 0.00050 0.47456 18 H 2 px Ryd( 2p) 0.00030 2.54098 19 H 2 py Ryd( 2p) 0.00015 2.39813 20 H 2 pz Ryd( 2p) 0.00006 2.16346 21 H 3 S Val( 1S) 0.72994 -0.09192 22 H 3 S Ryd( 2S) 0.00050 0.47456 23 H 3 px Ryd( 2p) 0.00005 2.13242 24 H 3 py Ryd( 2p) 0.00007 2.17331 25 H 3 pz Ryd( 2p) 0.00038 2.79685 26 H 4 S Val( 1S) 0.72994 -0.09191 27 H 4 S Ryd( 2S) 0.00050 0.47456 28 H 4 px Ryd( 2p) 0.00008 2.14891 29 H 4 py Ryd( 2p) 0.00032 2.67497 30 H 4 pz Ryd( 2p) 0.00010 2.27871 31 C 5 S Cor( 1S) 1.99947 -10.29165 32 C 5 S Val( 2S) 1.11516 -0.47637 33 C 5 S Ryd( 3S) 0.00132 1.10844 34 C 5 S Ryd( 4S) 0.00001 4.13164 35 C 5 px Val( 2p) 0.97747 -0.27745 36 C 5 px Ryd( 3p) 0.00318 0.44731 37 C 5 py Val( 2p) 1.09570 -0.28661 38 C 5 py Ryd( 3p) 0.00314 0.47685 39 C 5 pz Val( 2p) 1.28111 -0.30100 40 C 5 pz Ryd( 3p) 0.00307 0.52313 41 C 5 dxy Ryd( 3d) 0.00123 2.11534 42 C 5 dxz Ryd( 3d) 0.00045 2.01767 43 C 5 dyz Ryd( 3d) 0.00054 2.07570 44 C 5 dx2y2 Ryd( 3d) 0.00053 2.05442 45 C 5 dz2 Ryd( 3d) 0.00101 2.24060 46 H 6 S Val( 1S) 0.72994 -0.09192 47 H 6 S Ryd( 2S) 0.00050 0.47455 48 H 6 px Ryd( 2p) 0.00007 2.14457 49 H 6 py Ryd( 2p) 0.00007 2.15776 50 H 6 pz Ryd( 2p) 0.00036 2.80024 51 H 7 S Val( 1S) 0.72994 -0.09192 52 H 7 S Ryd( 2S) 0.00050 0.47456 53 H 7 px Ryd( 2p) 0.00031 2.57577 54 H 7 py Ryd( 2p) 0.00008 2.24302 55 H 7 pz Ryd( 2p) 0.00011 2.28379 56 H 8 S Val( 1S) 0.72994 -0.09192 57 H 8 S Ryd( 2S) 0.00050 0.47457 58 H 8 px Ryd( 2p) 0.00005 2.14269 59 H 8 py Ryd( 2p) 0.00034 2.66366 60 H 8 pz Ryd( 2p) 0.00011 2.29623 61 C 9 S Cor( 1S) 1.99947 -10.29165 62 C 9 S Val( 2S) 1.11516 -0.47637 63 C 9 S Ryd( 3S) 0.00132 1.10846 64 C 9 S Ryd( 4S) 0.00001 4.13163 65 C 9 px Val( 2p) 1.27340 -0.30040 66 C 9 px Ryd( 3p) 0.00308 0.52122 67 C 9 py Val( 2p) 1.27663 -0.30065 68 C 9 py Ryd( 3p) 0.00307 0.52203 69 C 9 pz Val( 2p) 0.80426 -0.26401 70 C 9 pz Ryd( 3p) 0.00325 0.40406 71 C 9 dxy Ryd( 3d) 0.00083 2.26334 72 C 9 dxz Ryd( 3d) 0.00048 1.99733 73 C 9 dyz Ryd( 3d) 0.00055 2.04959 74 C 9 dx2y2 Ryd( 3d) 0.00054 2.08994 75 C 9 dz2 Ryd( 3d) 0.00137 2.10355 76 H 10 S Val( 1S) 0.72993 -0.09192 77 H 10 S Ryd( 2S) 0.00050 0.47455 78 H 10 px Ryd( 2p) 0.00024 2.59727 79 H 10 py Ryd( 2p) 0.00011 2.28123 80 H 10 pz Ryd( 2p) 0.00014 2.22408 81 H 11 S Val( 1S) 0.72994 -0.09192 82 H 11 S Ryd( 2S) 0.00050 0.47458 83 H 11 px Ryd( 2p) 0.00025 2.57506 84 H 11 py Ryd( 2p) 0.00018 2.42050 85 H 11 pz Ryd( 2p) 0.00007 2.10701 86 H 12 S Val( 1S) 0.72994 -0.09192 87 H 12 S Ryd( 2S) 0.00050 0.47456 88 H 12 px Ryd( 2p) 0.00007 2.19480 89 H 12 py Ryd( 2p) 0.00028 2.67090 90 H 12 pz Ryd( 2p) 0.00015 2.23689 91 C 13 S Cor( 1S) 1.99947 -10.29165 92 C 13 S Val( 2S) 1.11517 -0.47638 93 C 13 S Ryd( 3S) 0.00132 1.10847 94 C 13 S Ryd( 4S) 0.00001 4.13159 95 C 13 px Val( 2p) 1.26793 -0.29998 96 C 13 px Ryd( 3p) 0.00308 0.51984 97 C 13 py Val( 2p) 0.89752 -0.27125 98 C 13 py Ryd( 3p) 0.00321 0.42734 99 C 13 pz Val( 2p) 1.18888 -0.29385 100 C 13 pz Ryd( 3p) 0.00311 0.50009 101 C 13 dxy Ryd( 3d) 0.00086 2.22518 102 C 13 dxz Ryd( 3d) 0.00047 2.02981 103 C 13 dyz Ryd( 3d) 0.00079 1.98287 104 C 13 dx2y2 Ryd( 3d) 0.00077 1.99801 105 C 13 dz2 Ryd( 3d) 0.00088 2.26789 106 H 14 S Val( 1S) 0.72993 -0.09192 107 H 14 S Ryd( 2S) 0.00050 0.47455 108 H 14 px Ryd( 2p) 0.00023 2.56479 109 H 14 py Ryd( 2p) 0.00022 2.37585 110 H 14 pz Ryd( 2p) 0.00005 2.16192 111 H 15 S Val( 1S) 0.72993 -0.09192 112 H 15 S Ryd( 2S) 0.00050 0.47457 113 H 15 px Ryd( 2p) 0.00027 2.60620 114 H 15 py Ryd( 2p) 0.00014 2.23125 115 H 15 pz Ryd( 2p) 0.00009 2.26512 116 H 16 S Val( 1S) 0.72993 -0.09192 117 H 16 S Ryd( 2S) 0.00050 0.47455 118 H 16 px Ryd( 2p) 0.00007 2.18679 119 H 16 py Ryd( 2p) 0.00005 2.11970 120 H 16 pz Ryd( 2p) 0.00039 2.79608 121 N 17 S Cor( 1S) 1.99950 -14.47974 122 N 17 S Val( 2S) 1.25377 -0.81909 123 N 17 S Ryd( 3S) 0.00062 1.57286 124 N 17 S Ryd( 4S) 0.00000 3.84417 125 N 17 px Val( 2p) 1.34529 -0.49708 126 N 17 px Ryd( 3p) 0.00024 0.77525 127 N 17 py Val( 2p) 1.34529 -0.49708 128 N 17 py Ryd( 3p) 0.00024 0.77525 129 N 17 pz Val( 2p) 1.34530 -0.49708 130 N 17 pz Ryd( 3p) 0.00024 0.77526 131 N 17 dxy Ryd( 3d) 0.00100 2.07003 132 N 17 dxz Ryd( 3d) 0.00082 1.86504 133 N 17 dyz Ryd( 3d) 0.00086 1.90965 134 N 17 dx2y2 Ryd( 3d) 0.00086 1.91117 135 N 17 dz2 Ryd( 3d) 0.00102 2.09383 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48341 1.99947 4.46944 0.01450 6.48341 H 2 0.26906 0.00000 0.72994 0.00100 0.73094 H 3 0.26906 0.00000 0.72994 0.00100 0.73094 H 4 0.26906 0.00000 0.72994 0.00100 0.73094 C 5 -0.48341 1.99947 4.46944 0.01450 6.48341 H 6 0.26906 0.00000 0.72994 0.00100 0.73094 H 7 0.26906 0.00000 0.72994 0.00100 0.73094 H 8 0.26906 0.00000 0.72994 0.00100 0.73094 C 9 -0.48342 1.99947 4.46945 0.01450 6.48342 H 10 0.26906 0.00000 0.72993 0.00100 0.73094 H 11 0.26906 0.00000 0.72994 0.00100 0.73094 H 12 0.26906 0.00000 0.72994 0.00100 0.73094 C 13 -0.48345 1.99947 4.46949 0.01450 6.48345 H 14 0.26907 0.00000 0.72993 0.00100 0.73093 H 15 0.26907 0.00000 0.72993 0.00100 0.73093 H 16 0.26907 0.00000 0.72993 0.00100 0.73093 N 17 -0.29505 1.99950 5.28965 0.00591 7.29505 ======================================================================= * Total * 1.00000 9.99736 31.92670 0.07593 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92670 ( 99.7710% of 32) Natural Minimal Basis 41.92407 ( 99.8192% of 42) Natural Rydberg Basis 0.07593 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82960 0.17040 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83225 ( 99.476% of 32) ================== ============================ Total Lewis 41.82960 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12716 ( 0.303% of 42) Rydberg non-Lewis 0.04324 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17040 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.6543 0.0101 -0.5425 0.0205 0.1104 -0.0132 -0.0193 0.0051 -0.0045 0.0002 -0.0102 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0199 0.0116 -0.0008 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.1669 -0.0246 -0.1168 -0.0089 0.8325 -0.0035 0.0014 -0.0108 0.0036 -0.0011 -0.0198 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0004 0.0048 -0.0225 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.1491 0.0190 0.7471 -0.0023 0.3926 -0.0182 0.0030 0.0023 0.0173 -0.0143 -0.0023 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0074 -0.0204 -0.0078 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.7198 -0.0306 -0.3635 -0.0154 0.3727 0.0158 0.0233 -0.0239 -0.0121 0.0172 -0.0096 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.7016 -0.0001 0.3543 -0.0001 -0.3633 0.0000 0.0102 -0.0105 -0.0053 0.0075 -0.0042 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.1243 0.0187 -0.1119 -0.0144 0.8406 -0.0118 -0.0003 -0.0028 0.0028 0.0001 -0.0226 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0066 0.0056 -0.0214 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.6806 -0.0088 -0.3708 0.0230 0.3659 -0.0095 0.0150 -0.0131 -0.0088 0.0056 -0.0042 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0204 0.0064 -0.0085 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.1916 -0.0243 0.7414 0.0033 0.3850 -0.0099 0.0104 0.0056 0.0154 -0.0117 -0.0035 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0012 -0.0212 -0.0090 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.6936 -0.0295 0.5457 0.0232 -0.1015 -0.0043 0.0337 -0.0063 0.0049 -0.0082 0.0195 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.6760 -0.0001 -0.5319 0.0001 0.0990 0.0000 0.0148 -0.0028 0.0022 -0.0036 0.0086 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.7058 0.0170 -0.3505 0.0022 0.3371 0.0201 0.0137 -0.0106 -0.0048 0.0113 -0.0086 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0167 0.0094 -0.0128 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.6715 -0.0074 -0.5276 0.0054 0.0729 0.0248 -0.0190 -0.0004 0.0003 0.0047 -0.0118 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0174 0.0137 -0.0062 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.1662 0.0015 0.7619 -0.0174 0.3556 0.0198 0.0067 0.0022 0.0121 -0.0162 -0.0081 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0049 -0.0182 -0.0132 12. (1.98452) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.1492 -0.0063 0.1313 0.0056 -0.8658 -0.0368 -0.0017 0.0115 -0.0101 0.0002 0.0375 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.1454 0.0000 -0.1280 0.0000 0.8439 -0.0001 -0.0008 0.0051 -0.0044 0.0001 0.0165 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.6810 -0.0173 -0.5085 -0.0144 0.1110 -0.0138 -0.0173 0.0057 -0.0040 0.0086 -0.0102 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0160 0.0166 -0.0007 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.6963 0.0070 -0.3307 -0.0176 0.3747 -0.0184 0.0097 -0.0158 -0.0064 0.0115 -0.0030 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0182 0.0122 -0.0073 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.1397 0.0028 -0.1513 0.0261 0.8320 -0.0029 0.0017 -0.0054 0.0103 0.0006 -0.0196 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0044 -0.0002 -0.0226 16. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.1754 -0.0075 -0.7779 -0.0330 -0.3916 -0.0166 -0.0122 -0.0061 -0.0271 0.0256 0.0085 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.1709 0.0000 0.7581 -0.0001 0.3817 -0.0001 -0.0053 -0.0027 -0.0119 0.0112 0.0037 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 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 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0003 0.0000 -0.0098 -0.4259 0.0195 0.8481 0.0001 0.0040 -0.2058 -0.0479 0.0471 0.2247 -0.0376 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0003 0.0000 0.0082 0.3576 0.0040 0.1756 0.0199 0.8614 -0.0723 -0.1286 -0.1205 -0.0268 0.2486 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0355 0.4922 -0.0179 0.2482 0.0183 -0.2551 0.0756 -0.0774 -0.0391 0.0556 -0.0311 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0274 -0.6295 0.0138 -0.3179 -0.0142 0.3259 0.0936 -0.0959 -0.0484 0.0690 -0.0385 26. (0.00001) RY*( 5) C 1 s( 1.84%)p 2.74( 5.05%)d50.52( 93.11%) 27. (0.00001) RY*( 6) C 1 s( 1.96%)p 1.08( 2.11%)d49.04( 95.93%) 28. (0.00001) RY*( 7) C 1 s( 0.46%)p 3.87( 1.77%)d99.99( 97.77%) 29. (0.00001) RY*( 8) C 1 s( 1.05%)p 4.82( 5.07%)d89.18( 93.88%) 30. (0.00001) RY*( 9) C 1 s( 0.33%)p18.74( 6.18%)d99.99( 93.49%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0399 -0.0232 0.0016 33. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0008 0.0096 -0.0452 37. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00006) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0149 0.0409 0.0156 41. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0135 0.5867 0.0172 0.7460 0.0000 0.0017 0.0746 -0.0320 -0.0420 0.3007 -0.0028 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 -0.0001 0.0000 -0.0020 -0.0863 0.0015 0.0657 0.0217 0.9428 -0.0100 0.2211 -0.1782 0.0023 0.1344 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0342 -0.4743 -0.0269 0.3731 0.0050 -0.0693 -0.1093 0.0203 -0.0160 0.0264 -0.0632 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0264 0.6066 0.0208 -0.4772 -0.0039 0.0888 -0.1353 0.0253 -0.0199 0.0328 -0.0783 48. (0.00002) RY*( 5) C 5 s( 3.89%)p 0.22( 0.84%)d24.52( 95.28%) 49. (0.00001) RY*( 6) C 5 s( 0.12%)p42.33( 5.26%)d99.99( 94.62%) 50. (0.00001) RY*( 7) C 5 s( 0.07%)p46.39( 3.27%)d99.99( 96.66%) 51. (0.00001) RY*( 8) C 5 s( 0.25%)p36.69( 9.05%)d99.99( 90.70%) 52. (0.00001) RY*( 9) C 5 s( 1.31%)p 1.35( 1.78%)d73.71( 96.91%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0134 0.0112 -0.0428 55. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0410 -0.0127 0.0171 59. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0023 0.0425 0.0181 63. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00006) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0215 0.9351 -0.0002 -0.0068 -0.0037 -0.1622 0.1233 -0.2753 -0.0239 -0.0163 0.0838 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 -0.0007 -0.0306 -0.0216 -0.9386 -0.0032 -0.1370 0.0820 0.0353 0.2909 -0.0332 0.0717 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0071 -0.0074 0.1021 0.0065 -0.0897 -0.0426 0.5920 -0.0057 0.0373 -0.0329 0.0007 0.1216 69. (0.00027) RY*( 4) C 9 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0057 -0.1305 -0.0050 0.1148 0.0329 -0.7572 -0.0070 0.0463 -0.0407 0.0009 0.1507 70. (0.00001) RY*( 5) C 9 s( 0.01%)p 1.00( 2.45%)d39.81( 97.54%) 71. (0.00001) RY*( 6) C 9 s( 0.39%)p19.71( 7.70%)d99.99( 91.91%) 72. (0.00001) RY*( 7) C 9 s( 0.30%)p29.10( 8.60%)d99.99( 91.11%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 74. (0.00002) RY*( 9) C 9 s( 4.95%)p 0.26( 1.29%)d18.96( 93.77%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0335 -0.0187 0.0258 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0349 -0.0275 0.0126 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0098 0.0365 0.0266 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 -0.0214 -0.9304 0.0038 0.1662 0.0020 0.0863 -0.2902 -0.0546 0.0494 -0.0952 -0.0099 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0003 0.0000 0.0001 0.0023 -0.0098 -0.4274 0.0195 0.8474 -0.0243 0.0857 0.1381 0.0697 0.2588 90. (0.00145) RY*( 3) C 13 s( 61.19%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0071 0.0086 -0.1197 0.0383 -0.5317 0.0193 -0.2681 0.0395 0.0198 0.0878 -0.0829 -0.0276 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0067 0.1534 -0.0296 0.6803 -0.0149 0.3425 0.0488 0.0246 0.1089 -0.1026 -0.0340 92. (0.00001) RY*( 5) C 13 s( 0.47%)p18.45( 8.66%)d99.99( 90.87%) 93. (0.00001) RY*( 6) C 13 s( 0.12%)p 9.54( 1.11%)d99.99( 98.77%) 94. (0.00002) RY*( 7) C 13 s( 2.47%)p 0.96( 2.38%)d38.49( 95.14%) 95. (0.00001) RY*( 8) C 13 s( 2.33%)p 0.64( 1.49%)d41.37( 96.18%) 96. (0.00001) RY*( 9) C 13 s( 0.26%)p25.62( 6.55%)d99.99( 93.19%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0320 -0.0333 0.0014 99. (0.00005) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0364 -0.0245 0.0145 103. (0.00005) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0087 -0.0006 -0.0454 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0016 0.0001 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0004 0.3943 0.7439 -0.4293 0.0177 -0.3264 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.1064 0.3010 0.5971 0.7327 0.0689 112. (0.00062) RY*( 3) N 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 -0.0004 0.0000 0.0002 0.0000 0.0005 0.0013 -0.0021 0.0013 -0.0006 0.0000 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.76%)d16.36( 94.24%) 0.0000 0.0000 0.0008 0.0000 -0.0066 -0.0782 -0.0186 -0.2221 -0.0035 -0.0422 -0.1490 -0.2993 -0.6305 0.6581 0.0026 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.75%)d16.40( 94.25%) 0.0000 0.0000 0.0022 0.0000 0.0180 0.2155 -0.0051 -0.0603 -0.0070 -0.0836 -0.8670 0.4347 -0.0294 -0.0268 -0.0195 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.76%)d16.38( 94.24%) 0.0000 0.0000 0.0007 0.0000 -0.0057 -0.0670 0.0055 0.0650 -0.0184 -0.2201 0.1071 0.2389 -0.1855 -0.0485 0.9150 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0035 0.0000 0.0037 0.0048 -0.9710 0.0561 -0.0780 0.0716 -0.0148 -0.2064 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 -0.0068 0.0000 -0.0035 0.1887 -0.1038 -0.0560 0.0544 0.0673 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 -0.0048 0.9710 0.0000 0.0035 -0.0941 -0.0580 -0.1341 0.1526 -0.0605 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.6543 -0.0101 0.5425 -0.0205 -0.1104 0.0132 0.0193 -0.0051 0.0045 -0.0002 0.0102 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0199 -0.0116 0.0008 121. (0.00459) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.1669 0.0246 0.1168 0.0089 -0.8325 0.0035 -0.0014 0.0108 -0.0036 0.0011 0.0198 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0004 -0.0048 0.0225 122. (0.00458) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.1491 -0.0190 -0.7471 0.0023 -0.3926 0.0182 -0.0030 -0.0023 -0.0173 0.0143 0.0023 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0074 0.0204 0.0078 123. (0.01804) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.7198 -0.0306 -0.3635 -0.0154 0.3727 0.0158 0.0233 -0.0239 -0.0121 0.0172 -0.0096 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.7016 -0.0001 0.3543 -0.0001 -0.3633 0.0000 0.0102 -0.0105 -0.0053 0.0075 -0.0042 124. (0.00459) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.1243 -0.0187 0.1119 0.0144 -0.8406 0.0118 0.0003 0.0028 -0.0028 -0.0001 0.0226 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0066 -0.0056 0.0214 125. (0.00459) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.6806 0.0088 0.3708 -0.0230 -0.3659 0.0095 -0.0150 0.0131 0.0088 -0.0056 0.0042 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0204 -0.0064 0.0085 126. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.1916 0.0243 -0.7414 -0.0033 -0.3850 0.0099 -0.0104 -0.0056 -0.0154 0.0117 0.0035 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0012 0.0212 0.0090 127. (0.01804) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.6936 -0.0295 0.5457 0.0232 -0.1015 -0.0043 0.0337 -0.0063 0.0049 -0.0082 0.0195 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.6760 -0.0001 -0.5319 0.0001 0.0990 0.0000 0.0148 -0.0028 0.0022 -0.0036 0.0086 128. (0.00459) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.7058 -0.0170 0.3505 -0.0022 -0.3371 -0.0201 -0.0137 0.0106 0.0048 -0.0113 0.0086 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0167 -0.0094 0.0128 129. (0.00459) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.6715 0.0074 0.5276 -0.0054 -0.0729 -0.0248 0.0190 0.0004 -0.0003 -0.0047 0.0118 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0174 -0.0137 0.0062 130. (0.00459) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.1662 -0.0015 -0.7619 0.0174 -0.3556 -0.0198 -0.0067 -0.0022 -0.0121 0.0162 0.0081 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0049 0.0182 0.0132 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.1492 -0.0063 0.1313 0.0056 -0.8658 -0.0368 -0.0017 0.0115 -0.0101 0.0002 0.0375 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.1454 0.0000 -0.1280 0.0000 0.8439 -0.0001 -0.0008 0.0051 -0.0044 0.0001 0.0165 132. (0.00459) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.6810 0.0173 0.5085 0.0144 -0.1110 0.0138 0.0173 -0.0057 0.0040 -0.0086 0.0102 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0160 -0.0166 0.0007 133. (0.00458) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.6963 -0.0070 0.3307 0.0176 -0.3747 0.0184 -0.0097 0.0158 0.0064 -0.0115 0.0030 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0182 -0.0122 0.0073 134. (0.00459) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.1397 -0.0028 0.1513 -0.0261 -0.8320 0.0029 -0.0017 0.0054 -0.0103 -0.0006 0.0196 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0044 0.0002 0.0226 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8145* C 13 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.1754 -0.0075 -0.7779 -0.0330 -0.3916 -0.0166 -0.0122 -0.0061 -0.0271 0.0256 0.0085 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.1709 0.0000 0.7581 -0.0001 0.3817 -0.0001 -0.0053 -0.0027 -0.0119 0.0112 0.0037 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 ======================================================================================== None exceeding thresholds 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 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 44. RY*( 1) C 5 0.97 1.60 0.035 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 1.08 1.60 0.037 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.83 1.60 0.033 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 22. RY*( 1) C 1 1.16 1.60 0.039 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.82 1.60 0.032 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 1.07 1.60 0.037 8. BD ( 1) C 5 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 23. RY*( 2) C 1 1.22 1.60 0.040 12. BD ( 1) C 9 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.041 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.27 1.60 0.040 12. BD ( 1) C 9 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.70 1.60 0.030 16. BD ( 1) C 13 - N 17 / 23. RY*( 2) C 1 0.58 1.60 0.027 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.95 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.26 1.60 0.040 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 17. CR ( 1) C 1 /117. RY*( 8) N 17 0.58 11.08 0.072 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 18. CR ( 1) C 5 /117. RY*( 8) N 17 0.55 11.08 0.069 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 19. CR ( 1) C 9 /116. RY*( 7) N 17 0.84 11.08 0.086 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 20. CR ( 1) C 13 /118. RY*( 9) N 17 0.68 11.08 0.078 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71141 127(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71141 131(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71140 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90689 66(v),128(v),125(v),133(v) 44(v),88(v),131(g),127(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71141 131(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71141 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71141 135(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90689 22(v),129(v),132(v),120(v) 88(v),66(v),131(g),135(g) 123(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71141 123(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71141 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71141 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90690 45(v),89(v),23(v),121(v) 134(v),124(v),127(g),135(g) 123(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71141 127(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71141 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71142 131(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90690 67(v),126(v),130(v),122(v) 44(v),22(v),123(g),131(g) 127(g),23(v) 17. CR ( 1) C 1 1.99946 -10.29150 117(v),32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29151 117(v),54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29150 116(v),76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29150 118(v),98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47987 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69100 23. RY*( 2) C 1 0.00304 0.69104 24. RY*( 3) C 1 0.00145 0.91449 25. RY*( 4) C 1 0.00027 0.83231 26. RY*( 5) C 1 0.00001 2.08227 27. RY*( 6) C 1 0.00001 1.93714 28. RY*( 7) C 1 0.00001 2.03712 29. RY*( 8) C 1 0.00001 1.95512 30. RY*( 9) C 1 0.00001 2.13391 31. RY*( 10) C 1 0.00000 3.88480 32. RY*( 1) H 2 0.00050 0.46985 33. RY*( 2) H 2 0.00005 2.16242 34. RY*( 3) H 2 0.00005 2.16770 35. RY*( 4) H 2 0.00000 2.77213 36. RY*( 1) H 3 0.00050 0.46984 37. RY*( 2) H 3 0.00005 2.16117 38. RY*( 3) H 3 0.00006 2.16896 39. RY*( 4) H 3 0.00000 2.77215 40. RY*( 1) H 4 0.00050 0.46984 41. RY*( 2) H 4 0.00005 2.16538 42. RY*( 3) H 4 0.00005 2.16477 43. RY*( 4) H 4 0.00000 2.77212 44. RY*( 1) C 5 0.00304 0.69102 45. RY*( 2) C 5 0.00304 0.69107 46. RY*( 3) C 5 0.00145 0.91447 47. RY*( 4) C 5 0.00027 0.83229 48. RY*( 5) C 5 0.00002 2.09243 49. RY*( 6) C 5 0.00001 1.93926 50. RY*( 7) C 5 0.00001 2.02211 51. RY*( 8) C 5 0.00001 1.91661 52. RY*( 9) C 5 0.00001 2.17507 53. RY*( 10) C 5 0.00000 3.88482 54. RY*( 1) H 6 0.00050 0.46983 55. RY*( 2) H 6 0.00005 2.16324 56. RY*( 3) H 6 0.00005 2.16689 57. RY*( 4) H 6 0.00000 2.77214 58. RY*( 1) H 7 0.00050 0.46985 59. RY*( 2) H 7 0.00005 2.16193 60. RY*( 3) H 7 0.00005 2.16820 61. RY*( 4) H 7 0.00000 2.77213 62. RY*( 1) H 8 0.00050 0.46985 63. RY*( 2) H 8 0.00005 2.16147 64. RY*( 3) H 8 0.00006 2.16867 65. RY*( 4) H 8 0.00000 2.77212 66. RY*( 1) C 9 0.00304 0.69109 67. RY*( 2) C 9 0.00304 0.69107 68. RY*( 3) C 9 0.00145 0.91451 69. RY*( 4) C 9 0.00027 0.83227 70. RY*( 5) C 9 0.00001 2.19384 71. RY*( 6) C 9 0.00001 1.87938 72. RY*( 7) C 9 0.00001 1.91635 73. RY*( 8) C 9 0.00001 2.07749 74. RY*( 9) C 9 0.00002 2.07838 75. RY*( 10) C 9 0.00000 3.88482 76. RY*( 1) H 10 0.00050 0.46983 77. RY*( 2) H 10 0.00006 2.16976 78. RY*( 3) H 10 0.00005 2.16036 79. RY*( 4) H 10 0.00000 2.77214 80. RY*( 1) H 11 0.00050 0.46986 81. RY*( 2) H 11 0.00006 2.17031 82. RY*( 3) H 11 0.00005 2.15986 83. RY*( 4) H 11 0.00000 2.77210 84. RY*( 1) H 12 0.00050 0.46984 85. RY*( 2) H 12 0.00006 2.17032 86. RY*( 3) H 12 0.00005 2.15985 87. RY*( 4) H 12 0.00000 2.77212 88. RY*( 1) C 13 0.00304 0.69105 89. RY*( 2) C 13 0.00304 0.69107 90. RY*( 3) C 13 0.00145 0.91449 91. RY*( 4) C 13 0.00027 0.83236 92. RY*( 5) C 13 0.00001 2.05835 93. RY*( 6) C 13 0.00001 2.01918 94. RY*( 7) C 13 0.00002 1.95448 95. RY*( 8) C 13 0.00001 1.98440 96. RY*( 9) C 13 0.00001 2.12903 97. RY*( 10) C 13 0.00000 3.88471 98. RY*( 1) H 14 0.00050 0.46984 99. RY*( 2) H 14 0.00005 2.16268 100. RY*( 3) H 14 0.00005 2.16745 101. RY*( 4) H 14 0.00000 2.77212 102. RY*( 1) H 15 0.00050 0.46985 103. RY*( 2) H 15 0.00005 2.16542 104. RY*( 3) H 15 0.00005 2.16474 105. RY*( 4) H 15 0.00000 2.77209 106. RY*( 1) H 16 0.00050 0.46983 107. RY*( 2) H 16 0.00006 2.17014 108. RY*( 3) H 16 0.00005 2.16003 109. RY*( 4) H 16 0.00000 2.77208 110. RY*( 1) N 17 0.00070 1.71280 111. RY*( 2) N 17 0.00070 1.71280 112. RY*( 3) N 17 0.00062 1.57257 113. RY*( 4) N 17 0.00058 2.12430 114. RY*( 5) N 17 0.00058 2.12440 115. RY*( 6) N 17 0.00058 2.12434 116. RY*( 7) N 17 0.00022 0.79007 117. RY*( 8) N 17 0.00022 0.78993 118. RY*( 9) N 17 0.00022 0.79002 119. RY*( 10) N 17 0.00000 3.84417 120. BD*( 1) C 1 - H 2 0.00459 0.27782 121. BD*( 1) C 1 - H 3 0.00459 0.27782 122. BD*( 1) C 1 - H 4 0.00458 0.27783 123. BD*( 1) C 1 - N 17 0.01804 0.06157 124. BD*( 1) C 5 - H 6 0.00459 0.27783 125. BD*( 1) C 5 - H 7 0.00459 0.27782 126. BD*( 1) C 5 - H 8 0.00459 0.27782 127. BD*( 1) C 5 - N 17 0.01804 0.06157 128. BD*( 1) C 9 - H 10 0.00459 0.27783 129. BD*( 1) C 9 - H 11 0.00459 0.27782 130. BD*( 1) C 9 - H 12 0.00459 0.27783 131. BD*( 1) C 9 - N 17 0.01803 0.06157 132. BD*( 1) C 13 - H 14 0.00459 0.27782 133. BD*( 1) C 13 - H 15 0.00458 0.27782 134. BD*( 1) C 13 - H 16 0.00459 0.27783 135. BD*( 1) C 13 - N 17 0.01803 0.06157 ------------------------------- Total Lewis 41.82960 ( 99.5943%) Valence non-Lewis 0.12716 ( 0.3028%) Rydberg non-Lewis 0.04324 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -22.2614 -14.9273 -11.4472 -0.0010 -0.0007 0.0002 Low frequencies --- 180.5332 281.8698 286.4332 Diagonal vibrational polarizability: 1.4023212 1.4031767 1.4008473 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 180.5241 281.8450 286.4309 Red. masses -- 1.0079 1.0331 1.0331 Frc consts -- 0.0194 0.0484 0.0499 IR Inten -- 0.0000 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.02 0.00 2 1 -0.06 -0.13 -0.25 0.06 0.12 0.22 -0.07 -0.11 -0.29 3 1 -0.10 0.26 0.06 0.10 -0.18 -0.02 -0.13 0.32 0.07 4 1 0.16 -0.13 0.19 -0.14 0.12 -0.11 0.17 -0.13 0.22 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 6 1 -0.19 -0.24 0.00 -0.30 -0.37 0.00 -0.02 -0.04 -0.01 7 1 0.07 0.14 0.27 0.11 0.22 0.42 -0.01 -0.03 0.00 8 1 0.12 0.10 -0.26 0.19 0.16 -0.40 -0.03 -0.01 -0.02 9 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 10 1 0.10 -0.27 -0.06 -0.08 0.14 0.02 -0.16 0.43 0.10 11 1 0.18 0.23 0.01 -0.13 -0.17 -0.01 -0.28 -0.34 0.00 12 1 -0.29 0.04 0.05 0.16 -0.06 -0.02 0.44 -0.04 -0.09 13 6 0.00 0.00 0.00 0.01 0.01 -0.02 0.03 -0.01 0.01 14 1 -0.11 -0.09 0.23 0.06 0.05 -0.12 -0.01 -0.03 0.13 15 1 -0.16 0.13 -0.18 0.07 -0.06 0.04 -0.04 0.04 -0.09 16 1 0.27 -0.04 -0.05 -0.09 0.04 0.00 0.16 -0.04 -0.02 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 288.2237 359.6605 361.5202 Red. masses -- 1.0331 2.3411 2.3463 Frc consts -- 0.0506 0.1784 0.1807 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.10 0.12 -0.08 0.02 0.10 0.14 2 1 0.06 0.15 0.24 0.01 0.24 -0.18 0.05 0.15 0.17 3 1 0.08 -0.27 -0.07 -0.24 0.11 -0.05 0.13 0.20 0.13 4 1 -0.19 0.16 -0.22 -0.19 0.14 -0.09 -0.11 0.07 0.26 5 6 -0.01 0.00 0.03 0.11 0.13 -0.05 -0.02 -0.05 -0.17 6 1 0.01 0.06 0.03 0.20 0.15 -0.06 0.11 -0.18 -0.21 7 1 -0.01 -0.04 -0.02 0.01 0.28 -0.10 -0.05 -0.05 -0.23 8 1 -0.03 -0.03 0.09 0.24 0.10 -0.05 -0.13 0.01 -0.25 9 6 0.03 -0.01 -0.01 -0.06 -0.16 -0.01 0.16 -0.06 -0.04 10 1 0.00 0.06 0.02 -0.10 -0.21 -0.13 0.24 -0.10 0.08 11 1 -0.02 -0.08 -0.03 -0.09 -0.21 -0.07 0.19 -0.05 -0.22 12 1 0.11 -0.03 -0.02 -0.06 -0.25 0.15 0.23 -0.08 -0.01 13 6 -0.01 0.00 -0.01 0.05 -0.08 0.14 -0.16 0.01 0.06 14 1 -0.19 -0.16 0.39 0.09 -0.01 0.25 -0.25 -0.11 0.03 15 1 -0.28 0.23 -0.32 0.09 -0.07 0.22 -0.19 0.16 0.15 16 1 0.46 -0.05 -0.09 0.04 -0.27 0.12 -0.22 -0.02 0.07 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 453.9482 455.5837 456.0855 Red. masses -- 2.3601 2.3638 2.3649 Frc consts -- 0.2865 0.2891 0.2898 IR Inten -- 0.2392 0.2449 0.2459 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.01 -0.02 -0.01 0.01 0.14 0.07 0.14 -0.04 2 1 0.03 -0.15 0.09 -0.02 0.02 0.25 0.19 0.28 -0.10 3 1 0.29 -0.03 -0.05 0.22 0.15 0.12 0.02 0.22 -0.02 4 1 0.26 -0.04 -0.02 -0.13 -0.05 0.31 -0.11 0.14 0.05 5 6 -0.13 -0.01 0.05 0.00 0.11 0.08 0.11 -0.12 0.08 6 1 -0.29 0.01 0.08 -0.10 0.29 0.13 -0.02 -0.03 0.12 7 1 0.01 -0.22 0.13 -0.01 0.20 0.15 0.18 -0.18 0.14 8 1 -0.26 -0.01 0.10 0.23 0.00 0.19 0.11 -0.14 0.14 9 6 -0.05 -0.08 -0.13 0.03 0.09 -0.14 -0.11 0.06 -0.01 10 1 -0.09 -0.14 -0.27 0.11 0.12 0.03 -0.23 0.14 -0.16 11 1 -0.10 -0.14 -0.20 0.08 0.14 -0.14 -0.16 0.06 0.27 12 1 -0.05 -0.18 0.08 0.06 0.15 -0.29 -0.22 0.12 -0.08 13 6 0.01 0.04 0.15 0.02 -0.17 -0.02 -0.13 -0.06 0.00 14 1 0.02 0.07 0.26 0.10 -0.06 0.10 -0.26 -0.23 -0.06 15 1 0.05 0.12 0.29 0.06 -0.21 0.03 -0.18 0.16 0.12 16 1 -0.04 -0.22 0.12 0.04 -0.32 -0.05 -0.23 -0.06 0.01 17 7 0.02 0.12 -0.08 -0.08 -0.06 -0.11 0.12 -0.06 -0.06 10 11 12 A A A Frequencies -- 735.8334 938.6967 939.7003 Red. masses -- 3.9976 2.6877 2.6917 Frc consts -- 1.2753 1.3953 1.4004 IR Inten -- 0.0000 21.9383 21.7618 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.11 -0.11 0.19 0.08 -0.09 -0.04 -0.04 -0.04 2 1 0.20 0.09 -0.10 0.23 0.12 -0.11 0.02 0.06 0.10 3 1 0.20 0.10 -0.11 0.07 0.08 -0.07 0.27 0.19 -0.06 4 1 0.20 0.11 -0.10 0.03 0.07 -0.02 -0.28 -0.13 0.23 5 6 -0.20 0.16 -0.03 -0.03 -0.05 0.02 -0.03 -0.01 -0.06 6 1 -0.19 0.15 -0.04 0.20 -0.02 -0.01 -0.28 0.28 0.02 7 1 -0.20 0.15 -0.02 -0.27 0.30 -0.07 0.04 0.03 0.11 8 1 -0.19 0.16 -0.02 0.25 -0.09 -0.03 0.26 -0.18 0.13 9 6 0.04 -0.04 0.25 -0.06 -0.02 -0.09 0.04 -0.06 0.19 10 1 0.03 -0.04 0.24 0.11 0.02 0.30 0.00 0.03 0.21 11 1 0.05 -0.04 0.24 0.05 0.11 -0.13 0.07 0.00 0.28 12 1 0.04 -0.03 0.24 0.02 0.08 -0.35 -0.02 0.08 -0.08 13 6 -0.05 -0.23 -0.11 -0.01 0.10 0.10 0.04 0.18 0.05 14 1 -0.04 -0.22 -0.10 0.07 0.19 0.00 0.00 0.15 0.14 15 1 -0.06 -0.22 -0.10 0.00 -0.19 -0.17 0.08 0.23 0.17 16 1 -0.05 -0.21 -0.12 0.13 0.29 0.10 -0.03 -0.13 0.01 17 7 0.00 0.00 0.00 -0.15 -0.16 0.09 -0.02 -0.10 -0.21 13 14 15 A A A Frequencies -- 939.9437 1075.7849 1076.6754 Red. masses -- 2.6860 1.1941 1.1939 Frc consts -- 1.3982 0.8142 0.8155 IR Inten -- 21.8484 0.0014 0.0012 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.05 0.04 -0.03 0.05 0.02 -0.06 -0.02 2 1 -0.23 -0.20 0.17 0.23 0.15 -0.24 0.23 0.19 -0.07 3 1 0.27 0.03 -0.10 -0.35 -0.08 0.12 -0.03 0.14 0.02 4 1 0.23 0.02 -0.03 -0.08 0.09 -0.13 -0.29 -0.06 0.12 5 6 0.19 -0.15 0.02 0.04 0.05 -0.01 0.02 0.02 -0.06 6 1 0.09 -0.07 0.05 -0.16 -0.06 0.00 -0.29 0.16 0.01 7 1 0.15 -0.09 0.02 0.23 -0.27 0.03 0.21 -0.17 0.13 8 1 0.13 -0.13 0.02 -0.26 0.09 0.03 -0.02 -0.07 0.13 9 6 -0.03 0.02 0.11 -0.05 -0.04 0.00 -0.02 0.06 0.01 10 1 0.10 -0.12 0.23 0.10 0.01 0.36 0.05 -0.14 -0.06 11 1 0.01 0.00 -0.31 0.09 0.13 -0.08 -0.07 -0.05 -0.33 12 1 0.13 -0.07 0.22 0.06 0.07 -0.29 0.12 -0.12 0.32 13 6 -0.06 -0.04 -0.05 -0.03 0.03 -0.04 -0.02 -0.02 0.06 14 1 0.14 0.28 0.18 0.06 0.19 0.19 0.05 0.03 -0.15 15 1 0.04 -0.23 -0.04 0.08 -0.04 0.10 -0.07 -0.22 -0.23 16 1 0.05 -0.26 -0.11 0.00 -0.28 -0.09 0.13 0.33 0.09 17 7 -0.18 0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1077.0907 1182.6833 1183.9695 Red. masses -- 1.1942 1.3064 1.3053 Frc consts -- 0.8163 1.0766 1.0781 IR Inten -- 0.0034 0.0002 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.05 0.05 -0.05 0.05 0.00 -0.06 -0.06 2 1 -0.08 -0.10 -0.09 0.24 0.14 -0.21 0.14 0.14 0.06 3 1 -0.20 -0.19 0.05 -0.29 -0.04 0.11 0.14 0.21 -0.04 4 1 0.24 0.11 -0.20 -0.12 0.06 -0.08 -0.29 -0.12 0.19 5 6 -0.02 -0.04 -0.05 -0.05 -0.06 0.01 0.00 0.01 0.08 6 1 -0.18 0.27 0.02 0.13 0.10 0.00 0.28 -0.24 0.00 7 1 -0.01 0.12 0.13 -0.23 0.26 0.00 -0.14 0.03 -0.15 8 1 0.30 -0.20 0.12 0.28 -0.12 -0.03 -0.13 0.16 -0.15 9 6 -0.05 0.01 0.01 0.04 0.07 0.00 -0.07 0.04 0.02 10 1 0.11 -0.10 0.23 -0.05 -0.05 -0.31 0.11 -0.14 0.19 11 1 0.02 0.05 -0.31 -0.10 -0.12 -0.04 -0.02 0.04 -0.36 12 1 0.14 -0.03 0.02 -0.01 -0.08 0.33 0.17 -0.06 0.12 13 6 0.07 -0.01 -0.01 -0.04 0.04 -0.06 0.07 0.01 -0.04 14 1 -0.15 -0.33 -0.12 0.05 0.22 0.22 -0.12 -0.23 0.00 15 1 -0.03 0.32 0.11 0.10 -0.04 0.13 0.03 0.32 0.17 16 1 -0.16 0.06 0.04 0.00 -0.32 -0.13 -0.17 -0.12 -0.02 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1304.6372 1305.4974 1305.8659 Red. masses -- 2.0679 2.0706 2.0642 Frc consts -- 2.0738 2.0792 2.0740 IR Inten -- 1.1151 1.0888 1.0747 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.03 -0.06 0.06 -0.06 -0.04 0.03 0.07 2 1 -0.14 -0.17 -0.10 -0.24 -0.10 0.25 -0.11 -0.10 -0.14 3 1 -0.10 -0.23 0.01 0.32 -0.03 -0.14 -0.04 -0.20 0.03 4 1 0.19 0.11 -0.11 0.20 -0.12 0.17 0.22 0.10 -0.16 5 6 0.06 0.09 0.02 -0.04 0.04 -0.06 -0.05 0.01 0.09 6 1 -0.12 -0.27 0.00 -0.13 0.09 -0.04 0.30 -0.16 0.00 7 1 0.17 -0.27 -0.12 0.11 -0.05 0.14 -0.20 0.04 -0.18 8 1 -0.32 0.17 0.03 0.05 -0.09 0.14 0.04 0.14 -0.21 9 6 0.06 0.09 0.01 -0.06 0.05 -0.04 -0.07 0.03 0.06 10 1 -0.01 -0.12 -0.33 0.11 -0.16 0.10 0.08 -0.18 0.14 11 1 -0.18 -0.22 -0.06 -0.05 0.03 -0.21 0.01 0.07 -0.30 12 1 -0.05 -0.05 0.34 0.18 -0.08 0.13 0.22 -0.02 0.02 13 6 0.05 0.06 0.00 -0.07 0.05 -0.07 -0.07 0.01 0.08 14 1 -0.09 -0.13 0.01 0.03 0.24 0.26 0.12 0.20 -0.15 15 1 0.03 0.12 0.03 0.17 -0.15 0.18 -0.06 -0.29 -0.19 16 1 -0.12 -0.09 0.01 0.09 -0.31 -0.15 0.25 0.13 0.04 17 7 -0.12 -0.18 -0.04 0.14 -0.12 0.13 0.13 -0.05 -0.17 22 23 24 A A A Frequencies -- 1454.1920 1454.7643 1455.3498 Red. masses -- 1.1449 1.1447 1.1445 Frc consts -- 1.4264 1.4274 1.4283 IR Inten -- 5.3214 5.7304 5.0869 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.02 -0.03 -0.02 0.01 -0.04 -0.02 0.03 2 1 -0.18 -0.22 0.16 0.13 0.15 -0.10 0.16 0.19 -0.18 3 1 -0.33 -0.11 0.03 0.19 0.10 -0.01 0.27 0.09 -0.02 4 1 -0.27 -0.02 0.19 0.15 0.02 -0.13 0.22 0.04 -0.19 5 6 -0.03 0.02 0.00 -0.06 0.04 -0.01 -0.03 0.03 0.00 6 1 0.16 -0.11 -0.05 0.30 -0.23 -0.10 0.15 -0.15 -0.05 7 1 0.09 -0.16 0.04 0.22 -0.32 0.13 0.11 -0.19 0.04 8 1 0.20 -0.05 0.03 0.37 -0.14 0.13 0.18 -0.06 0.06 9 6 -0.01 0.01 -0.07 0.01 -0.01 0.02 0.00 0.01 -0.05 10 1 0.19 0.02 0.36 -0.07 0.02 -0.12 0.12 0.00 0.22 11 1 -0.04 0.04 0.39 0.02 -0.01 -0.12 -0.04 0.01 0.27 12 1 0.03 -0.19 0.34 -0.03 0.07 -0.12 0.01 -0.13 0.24 13 6 0.00 0.02 0.02 0.02 0.05 0.02 -0.01 -0.06 -0.03 14 1 -0.06 -0.09 -0.09 -0.17 -0.23 -0.16 0.17 0.23 0.18 15 1 0.01 -0.11 -0.10 0.03 -0.23 -0.20 -0.04 0.28 0.21 16 1 -0.01 -0.12 -0.01 -0.06 -0.31 -0.03 0.03 0.36 0.04 17 7 0.00 0.02 -0.03 -0.02 0.02 0.02 -0.03 -0.01 -0.02 25 26 27 A A A Frequencies -- 1485.7578 1486.7585 1486.8997 Red. masses -- 1.0438 1.0439 1.0437 Frc consts -- 1.3576 1.3595 1.3595 IR Inten -- 0.0339 0.0096 0.0133 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.01 -0.01 0.02 0.00 0.03 0.02 2 1 -0.10 -0.15 0.00 -0.12 -0.19 -0.12 -0.02 -0.09 -0.39 3 1 0.03 0.23 0.04 0.11 0.17 0.02 0.24 -0.31 -0.08 4 1 -0.15 0.14 -0.22 -0.21 0.15 -0.20 -0.18 -0.02 0.16 5 6 0.01 0.00 -0.03 0.02 0.02 0.00 -0.01 -0.02 -0.01 6 1 0.14 -0.20 -0.07 -0.22 -0.23 0.01 0.22 0.21 -0.01 7 1 0.01 0.28 0.26 -0.11 0.02 -0.22 0.10 0.01 0.23 8 1 -0.24 -0.12 0.34 0.10 -0.08 0.14 -0.12 0.07 -0.11 9 6 -0.03 0.02 0.01 -0.02 -0.03 0.00 -0.01 -0.01 0.00 10 1 0.07 -0.33 -0.16 -0.17 0.21 -0.10 -0.08 0.05 -0.08 11 1 -0.03 0.04 0.23 0.24 0.30 -0.02 0.12 0.17 0.04 12 1 0.35 0.01 -0.15 0.17 -0.12 0.12 0.16 -0.06 0.04 13 6 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.03 0.00 -0.01 14 1 0.10 0.10 -0.10 -0.19 -0.19 0.13 -0.05 -0.02 0.34 15 1 -0.12 0.12 -0.11 0.23 -0.21 0.23 -0.01 -0.14 -0.20 16 1 -0.05 -0.10 0.00 0.15 0.17 -0.02 -0.38 0.12 0.08 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1500.9218 1502.1721 1511.8997 Red. masses -- 1.0350 1.0344 1.1765 Frc consts -- 1.3737 1.3752 1.5845 IR Inten -- 0.0126 0.0202 0.0173 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.01 0.00 0.02 0.05 0.03 -0.03 2 1 -0.06 -0.04 0.25 -0.12 -0.20 -0.19 -0.16 -0.20 0.12 3 1 -0.15 0.30 0.07 0.17 0.11 0.00 -0.25 -0.13 0.01 4 1 0.03 0.08 -0.20 -0.24 0.14 -0.17 -0.24 -0.02 0.19 5 6 -0.01 0.00 0.02 -0.01 -0.02 -0.01 -0.05 0.04 -0.01 6 1 -0.02 0.22 0.05 0.25 0.20 -0.02 0.23 -0.18 -0.08 7 1 0.05 -0.24 -0.11 0.12 0.04 0.28 0.14 -0.21 0.10 8 1 0.17 0.11 -0.30 -0.17 0.07 -0.09 0.23 -0.09 0.11 9 6 -0.01 0.02 0.01 0.02 0.01 0.00 0.01 -0.01 0.06 10 1 0.11 -0.33 -0.11 0.11 -0.02 0.18 -0.15 0.03 -0.23 11 1 -0.12 -0.10 0.17 -0.19 -0.26 -0.09 0.05 -0.02 -0.30 12 1 0.19 0.07 -0.20 -0.31 0.09 -0.03 -0.05 0.14 -0.23 13 6 0.01 0.00 -0.02 -0.02 0.01 -0.01 -0.01 -0.05 -0.03 14 1 -0.11 -0.08 0.32 -0.12 -0.15 -0.08 0.16 0.20 0.13 15 1 0.10 -0.19 -0.02 0.18 -0.09 0.27 -0.04 0.23 0.19 16 1 -0.19 0.21 0.05 0.30 0.08 -0.05 0.05 0.27 0.02 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1530.6932 1531.1287 1531.9121 Red. masses -- 1.0584 1.0579 1.0581 Frc consts -- 1.4611 1.4613 1.4630 IR Inten -- 53.3802 53.6001 53.2430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.01 -0.01 -0.01 -0.01 0.02 -0.01 2 1 0.12 0.22 0.33 -0.04 -0.03 0.16 0.12 0.14 -0.14 3 1 -0.29 0.02 0.05 -0.08 0.22 0.04 0.02 -0.32 -0.06 4 1 0.33 -0.11 0.05 0.05 0.07 -0.16 0.06 -0.15 0.27 5 6 0.00 -0.01 -0.02 -0.02 -0.02 0.00 0.00 -0.01 0.00 6 1 0.26 -0.08 -0.06 0.20 0.35 0.02 0.02 0.07 0.01 7 1 0.05 0.23 0.31 0.16 -0.16 0.18 0.03 -0.06 0.00 8 1 -0.28 -0.04 0.19 -0.07 0.16 -0.30 0.03 0.03 -0.07 9 6 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.02 0.01 0.01 10 1 -0.06 0.12 0.01 -0.19 0.22 -0.14 0.03 -0.29 -0.21 11 1 0.07 0.07 -0.05 0.25 0.31 -0.03 0.01 0.07 0.27 12 1 -0.02 -0.04 0.09 0.18 -0.14 0.18 0.36 0.00 -0.15 13 6 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 14 1 -0.17 -0.16 0.21 0.10 0.09 -0.24 -0.10 -0.15 -0.21 15 1 0.17 -0.22 0.10 -0.08 0.19 0.04 0.15 0.00 0.32 16 1 0.01 0.23 0.03 0.14 -0.16 -0.04 0.39 0.03 -0.07 17 7 -0.01 -0.01 -0.05 -0.02 -0.04 0.01 -0.04 0.03 0.00 34 35 36 A A A Frequencies -- 3087.3951 3087.8292 3087.9480 Red. masses -- 1.0303 1.0304 1.0303 Frc consts -- 5.7865 5.7883 5.7883 IR Inten -- 1.0641 1.0614 1.0701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.03 0.01 -0.01 -0.01 -0.01 0.00 2 1 0.15 -0.12 0.02 -0.32 0.27 -0.05 0.14 -0.11 0.02 3 1 -0.04 0.03 -0.20 0.08 -0.06 0.41 -0.03 0.02 -0.17 4 1 0.04 0.18 0.09 -0.07 -0.36 -0.19 0.03 0.16 0.08 5 6 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.07 -0.07 0.49 0.00 0.00 0.03 0.00 0.00 -0.01 7 1 0.40 0.22 -0.21 0.03 0.02 -0.02 -0.01 -0.01 0.01 8 1 -0.11 -0.43 -0.23 -0.01 -0.02 -0.01 0.00 0.01 0.01 9 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.04 10 1 -0.12 -0.06 0.06 -0.05 -0.02 0.02 0.39 0.19 -0.19 11 1 0.11 -0.08 0.01 0.05 -0.04 0.01 -0.37 0.29 -0.04 12 1 0.03 0.13 0.06 0.01 0.07 0.03 -0.09 -0.42 -0.20 13 6 0.00 0.01 0.01 0.01 0.03 0.01 0.00 0.02 0.01 14 1 0.11 -0.08 0.02 0.31 -0.23 0.05 0.22 -0.16 0.04 15 1 -0.12 -0.06 0.06 -0.31 -0.15 0.17 -0.23 -0.11 0.12 16 1 -0.02 0.03 -0.14 -0.06 0.07 -0.38 -0.04 0.05 -0.26 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3096.3402 3188.4886 3188.9554 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8325 6.6419 6.6436 IR Inten -- 0.0005 0.0015 0.0016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.03 0.03 -0.02 0.01 0.02 0.03 2 1 0.23 -0.19 0.04 0.30 -0.24 0.05 0.01 -0.01 0.01 3 1 -0.06 0.04 -0.29 0.04 -0.03 0.22 -0.05 0.04 -0.23 4 1 0.05 0.26 0.13 -0.03 -0.13 -0.08 -0.04 -0.22 -0.11 5 6 0.02 -0.01 0.00 -0.04 -0.05 0.03 0.00 0.01 0.03 6 1 -0.04 0.04 -0.27 -0.05 0.03 -0.28 -0.03 0.03 -0.23 7 1 -0.22 -0.12 0.12 0.47 0.25 -0.25 0.06 0.03 -0.03 8 1 0.06 0.24 0.12 0.06 0.26 0.14 -0.04 -0.14 -0.07 9 6 0.00 0.00 -0.02 0.03 0.01 0.00 -0.03 -0.05 0.00 10 1 -0.24 -0.12 0.12 -0.22 -0.11 0.10 0.31 0.15 -0.15 11 1 0.22 -0.18 0.03 -0.10 0.08 -0.01 -0.09 0.06 -0.01 12 1 0.06 0.26 0.12 -0.02 -0.12 -0.06 0.09 0.42 0.20 13 6 0.00 0.02 0.01 0.04 0.00 -0.01 0.02 0.02 -0.05 14 1 0.23 -0.17 0.04 -0.21 0.16 -0.04 0.07 -0.05 0.00 15 1 -0.23 -0.11 0.12 -0.22 -0.11 0.12 -0.33 -0.15 0.17 16 1 -0.05 0.05 -0.28 0.01 0.00 0.01 0.08 -0.08 0.47 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3189.1008 3189.6263 3190.1303 Red. masses -- 1.1088 1.1101 1.1100 Frc consts -- 6.6441 6.6542 6.6558 IR Inten -- 0.0014 0.0002 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.04 -0.03 0.03 -0.04 0.01 -0.04 -0.03 2 1 0.01 -0.01 0.01 0.34 -0.28 0.05 -0.19 0.15 -0.04 3 1 -0.06 0.05 -0.29 0.07 -0.05 0.39 0.04 -0.03 0.18 4 1 -0.06 -0.28 -0.14 -0.01 -0.03 -0.03 0.08 0.38 0.20 5 6 -0.01 -0.02 -0.06 0.02 0.03 0.00 0.00 0.01 0.03 6 1 0.07 -0.07 0.46 0.00 0.01 0.00 -0.04 0.04 -0.28 7 1 -0.05 -0.03 0.02 -0.22 -0.12 0.12 0.05 0.03 -0.02 8 1 0.09 0.36 0.18 -0.06 -0.25 -0.13 -0.05 -0.19 -0.09 9 6 -0.04 0.01 0.01 -0.02 -0.04 0.00 -0.05 0.04 0.01 10 1 0.22 0.11 -0.11 0.21 0.10 -0.10 0.20 0.11 -0.10 11 1 0.25 -0.20 0.03 -0.08 0.05 -0.01 0.39 -0.31 0.04 12 1 -0.02 -0.05 -0.02 0.07 0.31 0.15 -0.06 -0.22 -0.10 13 6 0.04 -0.01 0.01 0.03 -0.02 0.04 0.04 0.00 -0.01 14 1 -0.30 0.23 -0.05 -0.29 0.21 -0.04 -0.23 0.18 -0.04 15 1 -0.19 -0.09 0.11 0.02 0.00 0.00 -0.27 -0.13 0.15 16 1 -0.02 0.02 -0.14 -0.06 0.07 -0.37 0.02 -0.01 0.04 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3194.7152 3194.9450 3195.2245 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6674 6.6684 6.6695 IR Inten -- 0.7989 0.7977 0.7886 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.02 -0.03 0.03 -0.03 0.00 -0.04 -0.04 2 1 -0.20 0.16 -0.03 0.30 -0.24 0.05 -0.15 0.12 -0.03 3 1 -0.04 0.03 -0.20 0.06 -0.04 0.34 0.06 -0.05 0.32 4 1 0.02 0.07 0.04 -0.01 -0.02 -0.02 0.09 0.46 0.24 5 6 -0.03 -0.03 0.03 -0.01 -0.02 -0.01 -0.01 -0.03 -0.04 6 1 -0.05 0.03 -0.28 0.01 -0.02 0.10 0.05 -0.05 0.36 7 1 0.36 0.19 -0.19 0.10 0.05 -0.05 0.03 0.01 -0.02 8 1 0.04 0.15 0.09 0.04 0.17 0.09 0.09 0.36 0.18 9 6 -0.03 -0.03 0.00 -0.05 0.01 0.01 0.01 -0.04 -0.01 10 1 0.28 0.14 -0.14 0.30 0.15 -0.14 0.04 0.01 -0.02 11 1 0.01 -0.01 0.00 0.33 -0.27 0.04 -0.23 0.18 -0.03 12 1 0.06 0.28 0.13 -0.02 -0.04 -0.02 0.07 0.31 0.15 13 6 -0.02 -0.02 0.05 -0.05 0.02 -0.01 0.01 0.01 -0.02 14 1 -0.03 0.02 0.00 0.37 -0.28 0.06 -0.02 0.02 -0.01 15 1 0.33 0.16 -0.17 0.20 0.10 -0.11 -0.14 -0.06 0.07 16 1 -0.07 0.07 -0.41 0.03 -0.04 0.22 0.03 -0.03 0.16 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.84202 390.84710 390.85125 X 0.99960 -0.01158 -0.02573 Y 0.01133 0.99989 -0.01004 Z 0.02584 0.00974 0.99962 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22161 0.22161 0.22160 Rotational constants (GHZ): 4.61757 4.61751 4.61746 Zero-point vibrational energy 430735.5 (Joules/Mol) 102.94825 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 259.73 405.51 412.11 414.69 517.47 (Kelvin) 520.15 653.13 655.48 656.20 1058.70 1350.57 1352.02 1352.37 1547.81 1549.09 1549.69 1701.62 1703.47 1877.08 1878.32 1878.85 2092.26 2093.08 2093.92 2137.67 2139.11 2139.31 2159.49 2161.29 2175.28 2202.32 2202.95 2204.08 4442.07 4442.69 4442.86 4454.94 4587.52 4588.19 4588.40 4589.16 4589.88 4596.48 4596.81 4597.21 Zero-point correction= 0.164058 (Hartree/Particle) Thermal correction to Energy= 0.170727 Thermal correction to Enthalpy= 0.171671 Thermal correction to Gibbs Free Energy= 0.135101 Sum of electronic and zero-point Energies= -214.017205 Sum of electronic and thermal Energies= -214.010537 Sum of electronic and thermal Enthalpies= -214.009593 Sum of electronic and thermal Free Energies= -214.046162 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.133 24.885 76.967 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.355 18.923 12.549 Vibration 1 0.629 1.866 2.323 Vibration 2 0.681 1.707 1.522 Vibration 3 0.684 1.699 1.495 Vibration 4 0.685 1.696 1.484 Vibration 5 0.734 1.555 1.124 Vibration 6 0.736 1.552 1.116 Vibration 7 0.812 1.352 0.784 Vibration 8 0.814 1.349 0.779 Vibration 9 0.814 1.347 0.778 Q Log10(Q) Ln(Q) Total Bot 0.720853D-62 -62.142154 -143.087596 Total V=0 0.208616D+14 13.319347 30.668930 Vib (Bot) 0.328726D-74 -74.483166 -171.503827 Vib (Bot) 1 0.111240D+01 0.046260 0.106517 Vib (Bot) 2 0.681489D+00 -0.166541 -0.383475 Vib (Bot) 3 0.668935D+00 -0.174616 -0.402068 Vib (Bot) 4 0.664130D+00 -0.177747 -0.409277 Vib (Bot) 5 0.509736D+00 -0.292654 -0.673862 Vib (Bot) 6 0.506486D+00 -0.295433 -0.680259 Vib (Bot) 7 0.376555D+00 -0.424171 -0.976690 Vib (Bot) 8 0.374701D+00 -0.426315 -0.981626 Vib (Bot) 9 0.374135D+00 -0.426972 -0.983138 Vib (V=0) 0.951338D+01 0.978335 2.252699 Vib (V=0) 1 0.171960D+01 0.235428 0.542092 Vib (V=0) 2 0.134524D+01 0.128799 0.296571 Vib (V=0) 3 0.133515D+01 0.125530 0.289043 Vib (V=0) 4 0.133131D+01 0.124278 0.286160 Vib (V=0) 5 0.121402D+01 0.084228 0.193941 Vib (V=0) 6 0.121171D+01 0.083398 0.192031 Vib (V=0) 7 0.112593D+01 0.051513 0.118613 Vib (V=0) 8 0.112482D+01 0.051083 0.117624 Vib (V=0) 9 0.112448D+01 0.050952 0.117322 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874694D+05 4.941856 11.379045 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008288 -0.000013724 -0.000043899 2 1 0.000008382 0.000007773 0.000006906 3 1 -0.000046170 0.000001212 0.000027704 4 1 0.000005067 -0.000012104 0.000019378 5 6 -0.000000590 -0.000023083 -0.000006432 6 1 -0.000009959 0.000035960 -0.000006071 7 1 -0.000026122 -0.000011620 -0.000001906 8 1 0.000010243 -0.000018674 -0.000006462 9 6 -0.000025284 0.000014300 0.000013617 10 1 0.000019815 -0.000005765 0.000001203 11 1 0.000003912 -0.000006221 0.000009100 12 1 0.000023093 0.000001782 -0.000025797 13 6 0.000025556 0.000006974 0.000032035 14 1 0.000012726 -0.000035173 0.000002430 15 1 -0.000025979 0.000001272 -0.000024188 16 1 0.000000238 -0.000026086 -0.000023973 17 7 0.000016783 0.000083177 0.000026355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083177 RMS 0.000022348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00124 0.00322 0.00332 0.00337 0.01063 Eigenvalues --- 0.01075 0.01698 0.01711 0.01715 0.05291 Eigenvalues --- 0.06365 0.06374 0.06378 0.06844 0.06855 Eigenvalues --- 0.06872 0.07895 0.07906 0.10807 0.10813 Eigenvalues --- 0.10817 0.11194 0.11200 0.11211 0.13236 Eigenvalues --- 0.13241 0.19570 0.19575 0.19588 0.23931 Eigenvalues --- 0.42103 0.42137 0.42158 0.61900 0.67024 Eigenvalues --- 0.67082 0.67104 0.77898 0.77918 0.77924 Eigenvalues --- 0.90578 0.90620 0.90646 0.94108 0.94128 Angle between quadratic step and forces= 71.39 degrees. Linear search not attempted -- first point. TrRot= 0.000002 -0.000005 0.000007 0.000019 0.000030 0.000019 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.31649 0.00001 0.00000 -0.00047 -0.00054 2.31595 Y1 1.15649 -0.00001 0.00000 0.00020 0.00028 1.15677 Z1 -1.19686 -0.00004 0.00000 -0.00049 -0.00056 -1.19742 X2 3.90910 0.00001 0.00000 -0.00109 -0.00111 3.90799 Y2 -0.12528 0.00001 0.00000 -0.00144 -0.00129 -0.12658 Z2 -0.94250 0.00001 0.00000 -0.00475 -0.00486 -0.94736 X3 1.95637 -0.00005 0.00000 -0.00332 -0.00347 1.95291 Y3 1.44548 0.00000 0.00000 0.00429 0.00436 1.44985 Z3 -3.20457 0.00003 0.00000 0.00069 0.00063 -3.20393 X4 2.70916 0.00001 0.00000 0.00212 0.00200 2.71116 Y4 2.96060 -0.00001 0.00000 -0.00193 -0.00183 2.95877 Z4 -0.28307 0.00002 0.00000 0.00261 0.00253 -0.28053 X5 -2.22199 0.00000 0.00000 -0.00034 -0.00042 -2.22241 Y5 1.75644 -0.00002 0.00000 -0.00039 -0.00049 1.75595 Z5 -0.33736 -0.00001 0.00000 0.00005 0.00012 -0.33724 X6 -2.54666 -0.00001 0.00000 0.00082 0.00067 -2.54599 Y6 2.04201 0.00004 0.00000 0.00189 0.00178 2.04379 Z6 -2.35158 -0.00001 0.00000 0.00014 0.00022 -2.35136 X7 -3.88393 -0.00003 0.00000 -0.00082 -0.00084 -3.88478 Y7 0.90413 -0.00001 0.00000 -0.00153 -0.00168 0.90244 Z7 0.53188 0.00000 0.00000 -0.00186 -0.00174 0.53014 X8 -1.79418 0.00001 0.00000 -0.00113 -0.00124 -1.79542 Y8 3.55533 -0.00002 0.00000 -0.00122 -0.00130 3.55403 Z8 0.57095 -0.00001 0.00000 0.00198 0.00204 0.57299 X9 0.47258 -0.00003 0.00000 0.00050 0.00060 0.47318 Y9 -0.41175 0.00001 0.00000 0.00054 0.00055 -0.41120 Z9 2.78262 0.00001 0.00000 0.00004 0.00003 2.78265 X10 -1.20984 0.00002 0.00000 0.00072 0.00088 -1.20896 Y10 -1.24728 -0.00001 0.00000 0.00098 0.00093 -1.24635 Z10 3.62844 0.00000 0.00000 0.00084 0.00088 3.62931 X11 2.07974 0.00000 0.00000 0.00033 0.00049 2.08023 Y11 -1.68117 -0.00001 0.00000 0.00027 0.00035 -1.68082 Z11 3.00551 0.00001 0.00000 0.00000 -0.00005 3.00546 X12 0.87936 0.00002 0.00000 0.00142 0.00148 0.88084 Y12 1.40436 0.00000 0.00000 0.00075 0.00078 1.40514 Z12 3.66597 -0.00003 0.00000 -0.00088 -0.00090 3.66508 X13 -0.56708 0.00003 0.00000 0.00035 0.00041 -0.56667 Y13 -2.50119 0.00001 0.00000 -0.00041 -0.00044 -2.50163 Z13 -1.24839 0.00003 0.00000 0.00042 0.00045 -1.24795 X14 1.04744 0.00001 0.00000 -0.00204 -0.00193 1.04552 Y14 -3.75511 -0.00004 0.00000 -0.00251 -0.00248 -3.75759 Z14 -0.99340 0.00000 0.00000 0.00589 0.00586 -0.98753 X15 -2.24215 -0.00003 0.00000 -0.00341 -0.00329 -2.24544 Y15 -3.31958 0.00000 0.00000 0.00252 0.00243 -3.31715 Z15 -0.37179 -0.00002 0.00000 -0.00394 -0.00387 -0.37566 X16 -0.90430 0.00000 0.00000 0.00633 0.00632 -0.89798 Y16 -2.18349 -0.00003 0.00000 -0.00191 -0.00195 -2.18544 Z16 -3.25573 -0.00002 0.00000 -0.00090 -0.00086 -3.25659 X17 -0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00003 Y17 0.00001 0.00008 0.00000 0.00001 0.00000 0.00001 Z17 -0.00002 0.00003 0.00000 0.00005 0.00006 0.00004 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.006316 0.001800 NO RMS Displacement 0.002070 0.001200 NO Predicted change in Energy=-3.808482D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-107|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)|IEM1 5|16-May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity||N freq||1,1|C,1.225835,0.61199,-0.633352|H,2.068609,-0.066297,-0. 498749|H,1.035269,0.764917,-1.695783|H,1.433624,1.566684,-0.149792|C,- 1.175828,0.929466,-0.178524|H,-1.347633,1.080584,-1.244402|H,-2.055289 ,0.478443,0.281459|H,-0.949439,1.881401,0.302132|C,0.250078,-0.217889, 1.472499|H,-0.640218,-0.660033,1.920086|H,1.100551,-0.889636,1.590448| H,0.465337,0.743154,1.93995|C,-0.300086,-1.323571,-0.660622|H,0.554284 ,-1.987118,-0.525682|H,-1.186495,-1.756647,-0.196742|H,-0.478533,-1.15 5452,-1.722857|N,-0.000008,0.000003,-0.000011||Version=EM64W-G09RevD.0 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NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 1 minutes 57.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 16 17:13:52 2018.