Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8972. 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 03-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\amm416\Desktop\Y2 Computational\Ionic liquids\AMM416_N Me4+_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 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=-5,75=-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; ----------------- [NMe4]+ Frequency ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.00001 0. 0.00001 C 1.14901 0.27524 0.93922 H 1.16019 1.3382 1.18141 H 1.01198 -0.31331 1.84669 H 2.08115 -0.00604 0.44863 C 0.1764 0.80964 -1.26153 H 1.1163 0.52505 -1.73511 H -0.65765 0.6036 -1.9328 H 0.19436 1.86838 -1.00189 C -0.02714 -1.4692 -0.34475 H -0.1544 -2.04472 0.57246 H -0.86006 -1.65745 -1.02261 H 0.91397 -1.7364 -0.82599 C -1.29826 0.38432 0.66705 H -1.26849 1.44632 0.91193 H -2.12107 0.18198 -0.01904 H -1.41623 -0.20563 1.5763 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 7 0 -0.000011 0.000001 0.000013 2 6 0 1.149013 0.275235 0.939219 3 1 0 1.160190 1.338203 1.181406 4 1 0 1.011982 -0.313310 1.846693 5 1 0 2.081152 -0.006038 0.448631 6 6 0 0.176398 0.809640 -1.261530 7 1 0 1.116298 0.525050 -1.735111 8 1 0 -0.657654 0.603604 -1.932798 9 1 0 0.194359 1.868383 -1.001889 10 6 0 -0.027144 -1.469195 -0.344748 11 1 0 -0.154403 -2.044715 0.572455 12 1 0 -0.860057 -1.657450 -1.022613 13 1 0 0.913972 -1.736402 -0.825993 14 6 0 -1.298263 0.384321 0.667049 15 1 0 -1.268490 1.446317 0.911928 16 1 0 -2.121071 0.181978 -0.019038 17 1 0 -1.416227 -0.205631 1.576296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509344 0.000000 3 H 2.128976 1.090266 0.000000 4 H 2.128972 1.090262 1.786636 0.000000 5 H 2.128975 1.090263 1.786649 1.786650 0.000000 6 C 1.509346 2.464724 2.686105 3.408851 2.686646 7 H 2.128962 2.686172 3.028071 3.680088 2.445757 8 H 2.128988 3.408864 3.680008 4.232371 3.680207 9 H 2.128952 2.686519 2.445546 3.680042 3.029431 10 C 1.509349 2.464742 3.408870 2.686683 2.686111 11 H 2.128941 2.686183 3.680097 2.445792 3.028076 12 H 2.128987 3.408873 4.232379 3.680239 3.680004 13 H 2.129025 2.686615 3.680145 3.029529 2.445636 14 C 1.509337 2.464779 2.686716 2.686165 3.408890 15 H 2.128957 2.686354 2.445975 3.028304 3.680228 16 H 2.128937 3.408871 3.680298 3.679984 4.232345 17 H 2.128995 2.686551 3.029404 2.445590 3.680099 6 7 8 9 10 6 C 0.000000 7 H 1.090267 0.000000 8 H 1.090273 1.786661 0.000000 9 H 1.090263 1.786653 1.786668 0.000000 10 C 2.464753 2.686556 2.686250 3.408860 0.000000 11 H 3.408852 3.680113 3.680102 4.232320 1.090266 12 H 2.686606 3.029346 2.445766 3.680179 1.090268 13 H 2.686268 2.445730 3.028309 3.680116 1.090273 14 C 2.464739 3.408853 2.686572 2.686208 2.464751 15 H 2.686443 3.680049 3.029150 2.445560 3.408869 16 H 2.686282 3.680104 2.445779 3.028395 2.686446 17 H 3.408883 4.232375 3.680222 3.680022 2.686365 11 12 13 14 15 11 H 0.000000 12 H 1.786663 0.000000 13 H 1.786656 1.786637 0.000000 14 C 2.686555 2.686226 3.408904 0.000000 15 H 3.680182 3.680032 4.232400 1.090270 0.000000 16 H 3.029160 2.445570 3.680060 1.090262 1.786658 17 H 2.445839 3.028437 3.680228 1.090270 1.786657 16 17 16 H 0.000000 17 H 1.786655 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 7 0 -0.000011 -0.000001 -0.000013 2 6 0 1.149399 -0.293641 -0.933153 3 1 0 1.149305 -1.358006 -1.169387 4 1 0 1.022646 0.291347 -1.844413 5 1 0 2.082803 -0.020328 -0.440475 6 6 0 0.162210 -0.804533 1.266691 7 1 0 1.103478 -0.528088 1.742374 8 1 0 -0.672010 -0.585196 1.933521 9 1 0 0.169015 -1.864850 1.013006 10 6 0 -0.011603 1.471317 0.336474 11 1 0 -0.128698 2.043114 -0.584405 12 1 0 -0.844914 1.672898 1.010004 13 1 0 0.930651 1.730409 0.819922 14 6 0 -1.300002 -0.373144 -0.670002 15 1 0 -1.281480 -1.436765 -0.908860 16 1 0 -2.123079 -0.157545 0.011712 17 1 0 -1.407667 0.213022 -1.582968 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177576 4.6177192 4.6176440 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 213.0921337725 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -214.181272323 A.U. after 11 cycles NFock= 11 Conv=0.64D-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=43405177. 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 1.54D+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 1.73D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.70D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.98D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 5.85D-06. 9 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.40D-13 1.30D-07. 2 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 1.88D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 266 with 54 vectors. Isotropic polarizability for W= 0.000000 47.62 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 -- -14.64881 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19651 -0.92556 -0.92555 -0.92555 -0.80744 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69896 -0.62245 -0.62244 Alpha occ. eigenvalues -- -0.58031 -0.58031 -0.58031 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13301 -0.06861 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01167 -0.01166 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03883 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29166 0.29167 0.29167 0.29684 Alpha virt. eigenvalues -- 0.29684 0.37135 0.44844 0.44845 0.44845 Alpha virt. eigenvalues -- 0.54822 0.54822 0.54822 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67851 0.67852 0.67962 Alpha virt. eigenvalues -- 0.73000 0.73115 0.73116 0.73116 0.73819 Alpha virt. eigenvalues -- 0.73820 0.77908 0.77908 0.77908 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27495 1.27495 1.27497 1.30288 Alpha virt. eigenvalues -- 1.30288 1.30289 1.58822 1.61884 1.61885 Alpha virt. eigenvalues -- 1.61886 1.63896 1.63898 1.69277 1.69278 Alpha virt. eigenvalues -- 1.69278 1.82221 1.82222 1.82222 1.83658 Alpha virt. eigenvalues -- 1.86848 1.86849 1.86849 1.90599 1.91309 Alpha virt. eigenvalues -- 1.91310 1.91310 1.92359 1.92360 2.10491 Alpha virt. eigenvalues -- 2.10491 2.10491 2.21810 2.21811 2.21811 Alpha virt. eigenvalues -- 2.40707 2.40709 2.44135 2.44136 2.44137 Alpha virt. eigenvalues -- 2.47236 2.47833 2.47835 2.47835 2.66389 Alpha virt. eigenvalues -- 2.66390 2.66390 2.71252 2.71254 2.75264 Alpha virt. eigenvalues -- 2.75264 2.75266 2.95954 3.03732 3.03733 Alpha virt. eigenvalues -- 3.03734 3.20506 3.20507 3.20507 3.23307 Alpha virt. eigenvalues -- 3.23308 3.23309 3.32440 3.32441 3.96336 Alpha virt. eigenvalues -- 4.31133 4.33174 4.33175 4.33176 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64881 -10.41437 -10.41437 -10.41437 -10.41435 1 1 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 2 2S 0.03465 0.00000 0.00000 -0.00001 0.00050 3 2PX 0.00000 0.00001 0.00001 0.00001 0.00000 4 2PY 0.00000 0.00002 -0.00001 0.00000 0.00000 5 2PZ 0.00000 0.00001 0.00001 -0.00001 0.00000 6 3S 0.00362 0.00001 -0.00001 -0.00003 0.00109 7 3PX 0.00000 0.00026 0.00038 0.00050 0.00001 8 3PY 0.00000 0.00060 -0.00032 -0.00008 -0.00001 9 3PZ 0.00000 0.00019 0.00047 -0.00045 -0.00001 10 4XX -0.00835 0.00021 0.00017 -0.00013 -0.00025 11 4YY -0.00835 -0.00030 0.00003 0.00014 -0.00024 12 4ZZ -0.00835 0.00009 -0.00020 0.00000 -0.00025 13 4XY 0.00000 0.00006 0.00009 0.00008 0.00000 14 4XZ 0.00000 0.00011 0.00010 0.00028 0.00001 15 4YZ 0.00000 -0.00009 0.00024 -0.00010 0.00000 16 2 C 1S 0.00000 -0.03940 0.06980 0.84300 0.51861 17 2S -0.00003 -0.00200 0.00354 0.04270 0.02546 18 2PX -0.00021 -0.00004 -0.00012 -0.00059 -0.00030 19 2PY 0.00005 -0.00014 0.00008 0.00014 0.00008 20 2PZ 0.00017 -0.00006 -0.00007 0.00049 0.00024 21 3S -0.00017 0.00070 -0.00124 -0.01478 -0.00591 22 3PX 0.00005 0.00061 0.00088 0.00121 -0.00020 23 3PY -0.00001 0.00139 -0.00073 -0.00019 0.00004 24 3PZ -0.00004 0.00044 0.00108 -0.00109 0.00017 25 4XX 0.00016 0.00026 -0.00071 -0.00749 -0.00476 26 4YY 0.00002 0.00042 -0.00063 -0.00739 -0.00477 27 4ZZ 0.00011 0.00036 -0.00051 -0.00747 -0.00476 28 4XY -0.00004 -0.00007 0.00003 0.00003 0.00000 29 4XZ -0.00014 -0.00002 -0.00003 0.00011 0.00000 30 4YZ 0.00004 0.00007 -0.00005 -0.00002 0.00000 31 3 H 1S -0.00002 0.00015 -0.00004 0.00003 -0.00015 32 2S -0.00004 0.00068 -0.00006 0.00226 0.00113 33 3PX 0.00004 -0.00004 -0.00006 -0.00007 0.00001 34 3PY -0.00003 0.00002 0.00000 -0.00016 -0.00007 35 3PZ -0.00003 -0.00001 -0.00008 0.00002 -0.00002 36 4 H 1S -0.00002 -0.00004 0.00016 0.00001 -0.00015 37 2S -0.00004 -0.00029 0.00098 0.00212 0.00114 38 3PX 0.00003 -0.00004 -0.00004 -0.00009 0.00000 39 3PY 0.00000 -0.00008 0.00000 0.00011 0.00003 40 3PZ -0.00004 -0.00004 0.00000 -0.00010 -0.00006 41 5 H 1S -0.00002 -0.00012 -0.00011 0.00003 -0.00015 42 2S -0.00004 -0.00071 -0.00038 0.00222 0.00113 43 3PX 0.00005 0.00002 0.00002 0.00009 0.00007 44 3PY -0.00001 -0.00007 0.00007 0.00005 0.00001 45 3PZ -0.00002 0.00001 -0.00003 0.00014 0.00002 46 6 C 1S 0.00000 -0.16211 0.75897 -0.37426 0.49359 47 2S -0.00003 -0.00821 0.03843 -0.01893 0.02420 48 2PX -0.00003 -0.00005 -0.00015 -0.00008 -0.00004 49 2PY 0.00014 -0.00020 0.00037 -0.00013 0.00020 50 2PZ -0.00023 0.00006 -0.00058 0.00034 -0.00031 51 3S -0.00017 0.00284 -0.01326 0.00645 -0.00547 52 3PX 0.00001 0.00061 0.00088 0.00116 0.00000 53 3PY -0.00004 0.00139 -0.00076 -0.00017 0.00015 54 3PZ 0.00006 0.00043 0.00114 -0.00107 -0.00028 55 4XX 0.00001 0.00137 -0.00667 0.00328 -0.00455 56 4YY 0.00009 0.00155 -0.00670 0.00326 -0.00455 57 4ZZ 0.00019 0.00138 -0.00676 0.00340 -0.00454 58 4XY -0.00002 0.00000 0.00002 0.00002 0.00000 59 4XZ 0.00003 -0.00005 -0.00008 -0.00009 0.00000 60 4YZ -0.00013 -0.00005 0.00008 -0.00003 -0.00001 61 7 H 1S -0.00002 -0.00013 -0.00005 -0.00008 -0.00015 62 2S -0.00004 -0.00107 0.00165 -0.00136 0.00106 63 3PX 0.00002 0.00000 0.00012 -0.00010 0.00005 64 3PY -0.00002 -0.00007 0.00009 0.00001 0.00001 65 3PZ 0.00005 -0.00001 0.00003 0.00005 0.00004 66 8 H 1S -0.00002 -0.00002 0.00008 0.00014 -0.00015 67 2S -0.00004 -0.00052 0.00231 -0.00022 0.00109 68 3PX -0.00001 -0.00002 -0.00015 0.00006 -0.00004 69 3PY -0.00002 -0.00009 0.00006 -0.00002 0.00001 70 3PZ 0.00005 -0.00005 0.00001 -0.00004 0.00005 71 9 H 1S -0.00002 0.00014 0.00002 -0.00007 -0.00015 72 2S -0.00004 0.00032 0.00197 -0.00132 0.00105 73 3PX 0.00001 -0.00004 -0.00006 -0.00008 0.00000 74 3PY -0.00004 0.00004 -0.00012 0.00005 -0.00007 75 3PZ 0.00004 0.00001 -0.00010 0.00007 0.00000 76 10 C 1S 0.00000 0.78992 -0.26462 -0.23941 0.48447 77 2S -0.00003 0.03999 -0.01339 -0.01210 0.02373 78 2PX 0.00000 -0.00006 -0.00009 -0.00012 0.00000 79 2PY -0.00026 -0.00071 0.00026 0.00019 -0.00035 80 2PZ -0.00006 -0.00017 -0.00006 0.00014 -0.00008 81 3S -0.00017 -0.01376 0.00459 0.00410 -0.00531 82 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2PZ 0.00000 0.00007 0.00000 0.00000 0.00000 111 3S 0.00009 0.00113 0.00000 0.00000 0.00000 112 3PX 0.00010 0.00075 0.00000 0.00000 0.00000 113 3PY 0.00004 0.00085 0.00000 0.00000 0.00000 114 3PZ 0.00004 0.00037 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 116 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 14 C 1S 2.05255 107 2S -0.01294 0.31571 108 2PX 0.00000 0.00000 0.33676 109 2PY 0.00000 0.00000 0.00000 0.42995 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.41134 111 3S -0.03273 0.23338 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.06525 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.11049 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.10146 115 4XX -0.00111 -0.00586 0.00000 0.00000 0.00000 116 4YY -0.00111 -0.00551 0.00000 0.00000 0.00000 117 4ZZ -0.00111 -0.00558 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S -0.00191 0.03120 0.00010 0.09592 0.00443 122 2S -0.00100 0.01455 0.00006 0.05056 0.00230 123 3PX 0.00000 0.00000 0.00081 -0.00002 0.00000 124 3PY -0.00025 0.00294 0.00000 0.00240 0.00038 125 3PZ -0.00001 0.00013 0.00000 0.00047 0.00078 126 16 H 1S -0.00191 0.03120 0.05503 0.00422 0.04120 127 2S -0.00100 0.01455 0.02882 0.00225 0.02186 128 3PX -0.00014 0.00168 0.00057 0.00015 0.00169 129 3PY -0.00001 0.00013 0.00009 0.00091 0.00012 130 3PZ -0.00011 0.00127 0.00123 0.00013 -0.00008 131 17 H 1S -0.00191 0.03120 0.00059 0.03011 0.06974 132 2S -0.00100 0.01455 0.00028 0.01595 0.03669 133 3PX 0.00000 0.00002 0.00075 0.00003 0.00016 134 3PY -0.00008 0.00093 0.00000 0.00001 0.00137 135 3PZ -0.00018 0.00213 0.00009 0.00159 0.00083 111 112 113 114 115 111 3S 0.29853 112 3PX 0.00000 0.04389 113 3PY 0.00000 0.00000 0.08942 114 3PZ 0.00000 0.00000 0.00000 0.08033 115 4XX -0.00637 0.00000 0.00000 0.00000 0.00180 116 4YY -0.00286 0.00000 0.00000 0.00000 -0.00020 117 4ZZ -0.00356 0.00000 0.00000 0.00000 0.00001 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.04380 0.00017 0.05986 0.00215 -0.00113 122 2S 0.02314 0.00013 0.04972 0.00182 -0.00219 123 3PX 0.00000 0.00039 0.00000 0.00000 0.00000 124 3PY 0.00167 0.00000 0.00012 0.00007 -0.00006 125 3PZ 0.00007 0.00000 0.00011 0.00053 0.00000 126 16 H 1S 0.04380 0.03067 0.00306 0.02845 0.00026 127 2S 0.02314 0.02572 0.00251 0.02344 0.00094 128 3PX 0.00089 -0.00011 0.00003 0.00038 0.00001 129 3PY 0.00008 0.00001 0.00060 0.00003 -0.00001 130 3PZ 0.00077 0.00020 0.00004 0.00004 -0.00010 131 17 H 1S 0.04380 -0.00023 0.02029 0.04212 -0.00118 132 2S 0.02314 -0.00015 0.01675 0.03508 -0.00219 133 3PX 0.00000 0.00038 0.00000 0.00004 0.00000 134 3PY 0.00055 -0.00001 0.00018 0.00028 -0.00003 135 3PZ 0.00119 0.00001 0.00037 -0.00004 -0.00003 116 117 118 119 120 116 4YY 0.00149 117 4ZZ -0.00002 0.00094 118 4XY 0.00000 0.00000 0.00051 119 4XZ 0.00000 0.00000 0.00000 0.00145 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00085 121 15 H 1S 0.00454 -0.00123 0.00002 0.00000 0.00058 122 2S 0.00397 -0.00201 0.00000 0.00000 0.00011 123 3PX 0.00000 0.00000 -0.00003 -0.00002 0.00000 124 3PY 0.00006 -0.00006 0.00000 0.00000 0.00001 125 3PZ 0.00000 0.00001 0.00000 0.00000 -0.00007 126 16 H 1S -0.00117 -0.00009 0.00033 0.00318 0.00027 127 2S -0.00199 0.00024 0.00006 0.00059 0.00005 128 3PX -0.00005 -0.00004 0.00000 0.00005 0.00002 129 3PY -0.00001 -0.00002 -0.00001 0.00001 -0.00003 130 3PZ -0.00002 0.00000 0.00001 0.00003 0.00000 131 17 H 1S -0.00068 0.00156 0.00001 0.00004 0.00301 132 2S -0.00049 0.00200 0.00000 0.00001 0.00055 133 3PX 0.00000 0.00000 0.00002 -0.00007 0.00001 134 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 135 3PZ -0.00010 0.00001 0.00000 0.00000 0.00008 121 122 123 124 125 121 15 H 1S 0.21392 122 2S 0.09196 0.10135 123 3PX 0.00000 0.00000 0.00010 124 3PY 0.00000 0.00000 0.00000 0.00048 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00015 126 16 H 1S -0.00040 -0.00527 0.00003 0.00002 0.00003 127 2S -0.00527 -0.01262 0.00012 -0.00005 0.00010 128 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 129 3PY 0.00007 0.00022 0.00000 0.00000 0.00000 130 3PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 131 17 H 1S -0.00040 -0.00527 0.00000 0.00006 0.00003 132 2S -0.00527 -0.01262 0.00000 0.00005 0.00012 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00009 0.00024 0.00000 0.00001 0.00000 135 3PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 126 127 128 129 130 126 16 H 1S 0.21392 127 2S 0.09196 0.10134 128 3PX 0.00000 0.00000 0.00035 129 3PY 0.00000 0.00000 0.00000 0.00014 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00024 131 17 H 1S -0.00040 -0.00527 0.00000 0.00001 0.00008 132 2S -0.00527 -0.01262 -0.00006 0.00004 0.00018 133 3PX 0.00003 0.00011 0.00000 0.00000 0.00000 134 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 135 3PZ 0.00006 0.00009 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.21392 132 2S 0.09196 0.10134 133 3PX 0.00000 0.00000 0.00011 134 3PY 0.00000 0.00000 0.00000 0.00022 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00040 Gross orbital populations: 1 1 1 N 1S 1.99176 2 2S 0.77962 3 2PX 0.82474 4 2PY 0.82474 5 2PZ 0.82474 6 3S 0.88660 7 3PX 0.41420 8 3PY 0.41421 9 3PZ 0.41421 10 4XX -0.00285 11 4YY -0.00234 12 4ZZ -0.00387 13 4XY 0.00867 14 4XZ 0.01174 15 4YZ 0.01072 16 2 C 1S 1.99207 17 2S 0.69480 18 2PX 0.64584 19 2PY 0.75816 20 2PZ 0.68681 21 3S 0.60783 22 3PX 0.21049 23 3PY 0.34170 24 3PZ 0.25835 25 4XX -0.00617 26 4YY -0.00742 27 4ZZ -0.00938 28 4XY 0.00338 29 4XZ 0.01225 30 4YZ 0.00696 31 3 H 1S 0.52573 32 2S 0.28078 33 3PX 0.00175 34 3PY 0.00776 35 3PZ 0.00236 36 4 H 1S 0.52573 37 2S 0.28078 38 3PX 0.00171 39 3PY 0.00371 40 3PZ 0.00643 41 5 H 1S 0.52573 42 2S 0.28078 43 3PX 0.00661 44 3PY 0.00254 45 3PZ 0.00271 46 6 C 1S 1.99207 47 2S 0.69480 48 2PX 0.76361 49 2PY 0.70713 50 2PZ 0.62007 51 3S 0.60783 52 3PX 0.34806 53 3PY 0.28209 54 3PZ 0.18039 55 4XX -0.00848 56 4YY -0.00676 57 4ZZ -0.00727 58 4XY 0.00251 59 4XZ 0.00957 60 4YZ 0.01004 61 7 H 1S 0.52573 62 2S 0.28078 63 3PX 0.00651 64 3PY 0.00221 65 3PZ 0.00314 66 8 H 1S 0.52573 67 2S 0.28078 68 3PX 0.00541 69 3PY 0.00211 70 3PZ 0.00434 71 9 H 1S 0.52573 72 2S 0.28078 73 3PX 0.00228 74 3PY 0.00789 75 3PZ 0.00168 76 10 C 1S 1.99207 77 2S 0.69480 78 2PX 0.76599 79 2PY 0.56911 80 2PZ 0.75571 81 3S 0.60783 82 3PX 0.35085 83 3PY 0.12087 84 3PZ 0.33883 85 4XX -0.00850 86 4YY -0.00188 87 4ZZ -0.01047 88 4XY 0.00385 89 4XZ 0.00810 90 4YZ 0.00851 91 11 H 1S 0.52573 92 2S 0.28078 93 3PX 0.00235 94 3PY 0.00356 95 3PZ 0.00595 96 12 H 1S 0.52573 97 2S 0.28078 98 3PX 0.00552 99 3PY 0.00181 100 3PZ 0.00452 101 13 H 1S 0.52573 102 2S 0.28078 103 3PX 0.00641 104 3PY 0.00200 105 3PZ 0.00345 106 14 C 1S 1.99207 107 2S 0.69480 108 2PX 0.61229 109 2PY 0.75334 110 2PZ 0.72518 111 3S 0.60783 112 3PX 0.17130 113 3PY 0.33607 114 3PZ 0.30316 115 4XX -0.00492 116 4YY -0.00739 117 4ZZ -0.01013 118 4XY 0.00400 119 4XZ 0.01144 120 4YZ 0.00660 121 15 H 1S 0.52573 122 2S 0.28078 123 3PX 0.00158 124 3PY 0.00779 125 3PZ 0.00249 126 16 H 1S 0.52573 127 2S 0.28078 128 3PX 0.00555 129 3PY 0.00239 130 3PZ 0.00392 131 17 H 1S 0.52573 132 2S 0.28078 133 3PX 0.00175 134 3PY 0.00366 135 3PZ 0.00644 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780200 0.240696 -0.028839 -0.028838 -0.028838 0.240690 2 C 0.240696 4.928826 0.390105 0.390105 0.390106 -0.045941 3 H -0.028839 0.390105 0.499910 -0.023035 -0.023035 -0.002990 4 H -0.028838 0.390105 -0.023035 0.499908 -0.023033 0.003863 5 H -0.028838 0.390106 -0.023035 -0.023033 0.499905 -0.002992 6 C 0.240690 -0.045941 -0.002990 0.003863 -0.002992 4.928832 7 H -0.028839 -0.002989 -0.000390 0.000011 0.003155 0.390105 8 H -0.028839 0.003863 0.000011 -0.000192 0.000010 0.390105 9 H -0.028839 -0.002994 0.003157 0.000010 -0.000388 0.390106 10 C 0.240693 -0.045940 0.003863 -0.002992 -0.002990 -0.045937 11 H -0.028842 -0.002989 0.000011 0.003155 -0.000390 0.003863 12 H -0.028838 0.003863 -0.000192 0.000010 0.000011 -0.002992 13 H -0.028834 -0.002993 0.000010 -0.000388 0.003156 -0.002989 14 C 0.240691 -0.045935 -0.002991 -0.002990 0.003863 -0.045946 15 H -0.028840 -0.002988 0.003154 -0.000390 0.000010 -0.002993 16 H -0.028840 0.003863 0.000010 0.000011 -0.000192 -0.002989 17 H -0.028836 -0.002994 -0.000388 0.003157 0.000010 0.003863 7 8 9 10 11 12 1 N -0.028839 -0.028839 -0.028839 0.240693 -0.028842 -0.028838 2 C -0.002989 0.003863 -0.002994 -0.045940 -0.002989 0.003863 3 H -0.000390 0.000011 0.003157 0.003863 0.000011 -0.000192 4 H 0.000011 -0.000192 0.000010 -0.002992 0.003155 0.000010 5 H 0.003155 0.000010 -0.000388 -0.002990 -0.000390 0.000011 6 C 0.390105 0.390105 0.390106 -0.045937 0.003863 -0.002992 7 H 0.499911 -0.023034 -0.023034 -0.002993 0.000010 -0.000388 8 H -0.023034 0.499908 -0.023033 -0.002989 0.000011 0.003155 9 H -0.023034 -0.023033 0.499910 0.003863 -0.000192 0.000010 10 C -0.002993 -0.002989 0.003863 4.928829 0.390105 0.390105 11 H 0.000010 0.000011 -0.000192 0.390105 0.499914 -0.023033 12 H -0.000388 0.003155 0.000010 0.390105 -0.023033 0.499909 13 H 0.003155 -0.000389 0.000011 0.390104 -0.023034 -0.023036 14 C 0.003863 -0.002992 -0.002991 -0.045938 -0.002991 -0.002990 15 H 0.000010 -0.000388 0.003157 0.003863 0.000010 0.000011 16 H 0.000010 0.003155 -0.000389 -0.002993 -0.000388 0.003157 17 H -0.000192 0.000010 0.000011 -0.002989 0.003155 -0.000389 13 14 15 16 17 1 N -0.028834 0.240691 -0.028840 -0.028840 -0.028836 2 C -0.002993 -0.045935 -0.002988 0.003863 -0.002994 3 H 0.000010 -0.002991 0.003154 0.000010 -0.000388 4 H -0.000388 -0.002990 -0.000390 0.000011 0.003157 5 H 0.003156 0.003863 0.000010 -0.000192 0.000010 6 C -0.002989 -0.045946 -0.002993 -0.002989 0.003863 7 H 0.003155 0.003863 0.000010 0.000010 -0.000192 8 H -0.000389 -0.002992 -0.000388 0.003155 0.000010 9 H 0.000011 -0.002991 0.003157 -0.000389 0.000011 10 C 0.390104 -0.045938 0.003863 -0.002993 -0.002989 11 H -0.023034 -0.002991 0.000010 -0.000388 0.003155 12 H -0.023036 -0.002990 0.000011 0.003157 -0.000389 13 H 0.499905 0.003862 -0.000192 0.000010 0.000010 14 C 0.003862 4.928825 0.390106 0.390107 0.390105 15 H -0.000192 0.390106 0.499910 -0.023034 -0.023034 16 H 0.000010 0.390107 -0.023034 0.499910 -0.023034 17 H 0.000010 0.390105 -0.023034 -0.023034 0.499903 Mulliken charges: 1 1 N -0.396906 2 C -0.195665 3 H 0.181630 4 H 0.181629 5 H 0.181632 6 C -0.195657 7 H 0.181627 8 H 0.181629 9 H 0.181626 10 C -0.195663 11 H 0.181627 12 H 0.181629 13 H 0.181632 14 C -0.195657 15 H 0.181628 16 H 0.181627 17 H 0.181632 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.396906 2 C 0.349226 6 C 0.349225 10 C 0.349225 14 C 0.349230 APT charges: 1 1 N -0.363117 2 C 0.190886 3 H 0.049960 4 H 0.049957 5 H 0.049959 6 C 0.190910 7 H 0.049954 8 H 0.049963 9 H 0.049963 10 C 0.190886 11 H 0.049956 12 H 0.049957 13 H 0.049962 14 C 0.190922 15 H 0.049963 16 H 0.049957 17 H 0.049960 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.363117 2 C 0.340762 6 C 0.340790 10 C 0.340762 14 C 0.340803 Electronic spatial extent (au): = 447.1093 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8383 YY= -25.8385 ZZ= -25.8384 XY= 0.0000 XZ= 0.0000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= -0.0001 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2507 YYY= 0.9620 ZZZ= 0.3552 XYY= -0.0004 XXY= -0.3864 XXZ= -0.8678 XZZ= 0.2514 YZZ= -0.5752 YYZ= 0.5124 XYZ= -0.0673 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.5688 YYYY= -169.3661 ZZZZ= -175.9357 XXXY= 1.5374 XXXZ= 0.2505 YYYX= -0.3439 YYYZ= 1.9536 ZZZX= -0.8866 ZZZY= -5.0975 XXYY= -62.0331 XXZZ= -55.4565 YYZZ= -57.6576 XXYZ= 3.1457 YYXZ= 0.6362 ZZXY= -1.1931 N-N= 2.130921337725D+02 E-N=-9.116439653624D+02 KE= 2.120109399900D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648812 21.960526 2 O -10.414366 15.884884 3 O -10.414366 15.884883 4 O -10.414365 15.884881 5 O -10.414347 15.880956 6 O -1.196506 1.779553 7 O -0.925556 1.425140 8 O -0.925552 1.425135 9 O -0.925549 1.425142 10 O -0.807439 1.477307 11 O -0.698967 1.209910 12 O -0.698965 1.209919 13 O -0.698964 1.209914 14 O -0.622446 1.005144 15 O -0.622445 1.005145 16 O -0.580313 1.123446 17 O -0.580312 1.123445 18 O -0.580310 1.123442 19 O -0.579345 1.322222 20 O -0.579341 1.322235 21 O -0.579337 1.322241 22 V -0.133013 1.097329 23 V -0.068614 1.894382 24 V -0.066645 1.236870 25 V -0.066643 1.236816 26 V -0.066642 1.236854 27 V -0.026314 1.422336 28 V -0.026312 1.422379 29 V -0.026309 1.422359 30 V -0.011671 0.925654 31 V -0.011663 0.925654 32 V -0.004253 1.251554 33 V -0.004253 1.251611 34 V -0.004251 1.251645 35 V 0.038834 1.082538 36 V 0.038838 1.082538 37 V 0.038840 1.082539 38 V 0.291664 1.860858 39 V 0.291669 1.860856 40 V 0.291672 1.860865 41 V 0.296836 1.612301 42 V 0.296842 1.612307 43 V 0.371351 2.562425 44 V 0.448441 1.799409 45 V 0.448446 1.799433 46 V 0.448449 1.799462 47 V 0.548220 2.690278 48 V 0.548223 2.690283 49 V 0.548225 2.690285 50 V 0.624798 2.185252 51 V 0.624800 2.185293 52 V 0.624807 2.185434 53 V 0.678507 2.038239 54 V 0.678510 2.038253 55 V 0.678515 2.038130 56 V 0.679617 2.465933 57 V 0.730005 2.007588 58 V 0.731153 2.542656 59 V 0.731156 2.542654 60 V 0.731162 2.542657 61 V 0.738191 2.409463 62 V 0.738196 2.409474 63 V 0.779077 2.514842 64 V 0.779079 2.514847 65 V 0.779083 2.514827 66 V 1.035896 2.366912 67 V 1.035901 2.366927 68 V 1.274945 2.475865 69 V 1.274954 2.475869 70 V 1.274973 2.475895 71 V 1.302882 2.559954 72 V 1.302883 2.559956 73 V 1.302886 2.559959 74 V 1.588222 3.270588 75 V 1.618843 3.118140 76 V 1.618851 3.118167 77 V 1.618860 3.118099 78 V 1.638960 2.948424 79 V 1.638980 2.948445 80 V 1.692768 3.372740 81 V 1.692778 3.372743 82 V 1.692784 3.372696 83 V 1.822207 2.892589 84 V 1.822220 2.892577 85 V 1.822221 2.892568 86 V 1.836581 2.834207 87 V 1.868483 3.234785 88 V 1.868491 3.234806 89 V 1.868494 3.234809 90 V 1.905995 3.698863 91 V 1.913093 3.202289 92 V 1.913096 3.202288 93 V 1.913103 3.202281 94 V 1.923586 3.138701 95 V 1.923601 3.138715 96 V 2.104905 3.465480 97 V 2.104909 3.465481 98 V 2.104910 3.465467 99 V 2.218099 3.347177 100 V 2.218108 3.347191 101 V 2.218111 3.347194 102 V 2.407073 3.679417 103 V 2.407086 3.679435 104 V 2.441351 3.627811 105 V 2.441355 3.627830 106 V 2.441367 3.627781 107 V 2.472362 3.568650 108 V 2.478332 3.769045 109 V 2.478347 3.768993 110 V 2.478353 3.768980 111 V 2.663892 3.788223 112 V 2.663899 3.788231 113 V 2.663902 3.788234 114 V 2.712519 4.020546 115 V 2.712536 4.020570 116 V 2.752637 4.201884 117 V 2.752640 4.201897 118 V 2.752658 4.201945 119 V 2.959540 4.909096 120 V 3.037324 4.950880 121 V 3.037330 4.950891 122 V 3.037336 4.950894 123 V 3.205061 5.056056 124 V 3.205066 5.056073 125 V 3.205070 5.056076 126 V 3.233072 5.098589 127 V 3.233080 5.098566 128 V 3.233088 5.098581 129 V 3.324401 5.146682 130 V 3.324411 5.146672 131 V 3.963365 10.541730 132 V 4.311330 10.095182 133 V 4.331737 10.115391 134 V 4.331754 10.115404 135 V 4.331756 10.115398 Total kinetic energy from orbitals= 2.120109399900D+02 Exact polarizability: 47.617 0.000 47.618 0.000 0.000 47.618 Approx polarizability: 63.544 0.000 63.544 0.000 0.001 63.545 ******************************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: [NMe4]+ Frequency 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 N 1 S Cor( 1S) 1.99950 -14.47972 2 N 1 S Val( 2S) 1.25370 -0.81909 3 N 1 S Ryd( 3S) 0.00062 1.57290 4 N 1 S Ryd( 4S) 0.00000 3.84421 5 N 1 px Val( 2p) 1.34532 -0.49712 6 N 1 px Ryd( 3p) 0.00024 0.77526 7 N 1 py Val( 2p) 1.34532 -0.49712 8 N 1 py Ryd( 3p) 0.00024 0.77524 9 N 1 pz Val( 2p) 1.34532 -0.49712 10 N 1 pz Ryd( 3p) 0.00024 0.77524 11 N 1 dxy Ryd( 3d) 0.00075 1.78095 12 N 1 dxz Ryd( 3d) 0.00100 2.07540 13 N 1 dyz Ryd( 3d) 0.00092 1.97690 14 N 1 dx2y2 Ryd( 3d) 0.00105 2.13096 15 N 1 dz2 Ryd( 3d) 0.00084 1.88572 16 C 2 S Cor( 1S) 1.99947 -10.29169 17 C 2 S Val( 2S) 1.11519 -0.47643 18 C 2 S Ryd( 3S) 0.00132 1.10841 19 C 2 S Ryd( 4S) 0.00001 4.13165 20 C 2 px Val( 2p) 0.99260 -0.27864 21 C 2 px Ryd( 3p) 0.00318 0.45109 22 C 2 py Val( 2p) 1.26851 -0.30006 23 C 2 py Ryd( 3p) 0.00308 0.52003 24 C 2 pz Val( 2p) 1.09323 -0.28645 25 C 2 pz Ryd( 3p) 0.00314 0.47624 26 C 2 dxy Ryd( 3d) 0.00033 1.91891 27 C 2 dxz Ryd( 3d) 0.00123 2.12603 28 C 2 dyz Ryd( 3d) 0.00067 2.14256 29 C 2 dx2y2 Ryd( 3d) 0.00106 2.27454 30 C 2 dz2 Ryd( 3d) 0.00048 2.04125 31 H 3 S Val( 1S) 0.72991 -0.09199 32 H 3 S Ryd( 2S) 0.00050 0.47460 33 H 3 px Ryd( 2p) 0.00005 2.12445 34 H 3 py Ryd( 2p) 0.00036 2.80087 35 H 3 pz Ryd( 2p) 0.00008 2.17693 36 H 4 S Val( 1S) 0.72991 -0.09198 37 H 4 S Ryd( 2S) 0.00050 0.47460 38 H 4 px Ryd( 2p) 0.00005 2.12920 39 H 4 py Ryd( 2p) 0.00013 2.35126 40 H 4 pz Ryd( 2p) 0.00032 2.62180 41 H 5 S Val( 1S) 0.72991 -0.09199 42 H 5 S Ryd( 2S) 0.00050 0.47460 43 H 5 px Ryd( 2p) 0.00034 2.63489 44 H 5 py Ryd( 2p) 0.00007 2.20620 45 H 5 pz Ryd( 2p) 0.00009 2.26116 46 C 6 S Cor( 1S) 1.99947 -10.29169 47 C 6 S Val( 2S) 1.11520 -0.47643 48 C 6 S Ryd( 3S) 0.00132 1.10842 49 C 6 S Ryd( 4S) 0.00001 4.13165 50 C 6 px Val( 2p) 1.28189 -0.30110 51 C 6 px Ryd( 3p) 0.00307 0.52338 52 C 6 py Val( 2p) 1.14315 -0.29033 53 C 6 py Ryd( 3p) 0.00312 0.48870 54 C 6 pz Val( 2p) 0.92929 -0.27373 55 C 6 pz Ryd( 3p) 0.00320 0.43529 56 C 6 dxy Ryd( 3d) 0.00031 1.93811 57 C 6 dxz Ryd( 3d) 0.00083 2.24497 58 C 6 dyz Ryd( 3d) 0.00101 2.02887 59 C 6 dx2y2 Ryd( 3d) 0.00096 2.31304 60 C 6 dz2 Ryd( 3d) 0.00066 1.97828 61 H 7 S Val( 1S) 0.72991 -0.09199 62 H 7 S Ryd( 2S) 0.00050 0.47461 63 H 7 px Ryd( 2p) 0.00029 2.66231 64 H 7 py Ryd( 2p) 0.00006 2.18377 65 H 7 pz Ryd( 2p) 0.00015 2.25616 66 H 8 S Val( 1S) 0.72991 -0.09199 67 H 8 S Ryd( 2S) 0.00050 0.47460 68 H 8 px Ryd( 2p) 0.00022 2.54944 69 H 8 py Ryd( 2p) 0.00006 2.16939 70 H 8 pz Ryd( 2p) 0.00022 2.38339 71 H 9 S Val( 1S) 0.72991 -0.09199 72 H 9 S Ryd( 2S) 0.00050 0.47461 73 H 9 px Ryd( 2p) 0.00006 2.16938 74 H 9 py Ryd( 2p) 0.00039 2.79173 75 H 9 pz Ryd( 2p) 0.00005 2.14115 76 C 10 S Cor( 1S) 1.99947 -10.29169 77 C 10 S Val( 2S) 1.11520 -0.47643 78 C 10 S Ryd( 3S) 0.00132 1.10840 79 C 10 S Ryd( 4S) 0.00001 4.13165 80 C 10 px Val( 2p) 1.28774 -0.30156 81 C 10 px Ryd( 3p) 0.00307 0.52483 82 C 10 py Val( 2p) 0.80412 -0.26401 83 C 10 py Ryd( 3p) 0.00325 0.40402 84 C 10 pz Val( 2p) 1.26248 -0.29959 85 C 10 pz Ryd( 3p) 0.00308 0.51852 86 C 10 dxy Ryd( 3d) 0.00028 1.92010 87 C 10 dxz Ryd( 3d) 0.00084 2.26936 88 C 10 dyz Ryd( 3d) 0.00072 2.10838 89 C 10 dx2y2 Ryd( 3d) 0.00134 2.18511 90 C 10 dz2 Ryd( 3d) 0.00060 2.02030 91 H 11 S Val( 1S) 0.72991 -0.09199 92 H 11 S Ryd( 2S) 0.00050 0.47460 93 H 11 px Ryd( 2p) 0.00006 2.17782 94 H 11 py Ryd( 2p) 0.00019 2.29894 95 H 11 pz Ryd( 2p) 0.00025 2.62548 96 H 12 S Val( 1S) 0.72991 -0.09199 97 H 12 S Ryd( 2S) 0.00050 0.47460 98 H 12 px Ryd( 2p) 0.00023 2.55355 99 H 12 py Ryd( 2p) 0.00008 2.12584 100 H 12 pz Ryd( 2p) 0.00019 2.42285 101 H 13 S Val( 1S) 0.72990 -0.09199 102 H 13 S Ryd( 2S) 0.00050 0.47460 103 H 13 px Ryd( 2p) 0.00028 2.65967 104 H 13 py Ryd( 2p) 0.00009 2.14279 105 H 13 pz Ryd( 2p) 0.00013 2.29977 106 C 14 S Cor( 1S) 1.99947 -10.29169 107 C 14 S Val( 2S) 1.11520 -0.47643 108 C 14 S Ryd( 3S) 0.00132 1.10840 109 C 14 S Ryd( 4S) 0.00001 4.13165 110 C 14 px Val( 2p) 0.91019 -0.27224 111 C 14 px Ryd( 3p) 0.00321 0.43050 112 C 14 py Val( 2p) 1.25666 -0.29914 113 C 14 py Ryd( 3p) 0.00308 0.51707 114 C 14 pz Val( 2p) 1.18749 -0.29377 115 C 14 pz Ryd( 3p) 0.00311 0.49979 116 C 14 dxy Ryd( 3d) 0.00037 1.90088 117 C 14 dxz Ryd( 3d) 0.00108 2.16631 118 C 14 dyz Ryd( 3d) 0.00068 2.14912 119 C 14 dx2y2 Ryd( 3d) 0.00113 2.24691 120 C 14 dz2 Ryd( 3d) 0.00051 2.04006 121 H 15 S Val( 1S) 0.72991 -0.09199 122 H 15 S Ryd( 2S) 0.00050 0.47460 123 H 15 px Ryd( 2p) 0.00005 2.11112 124 H 15 py Ryd( 2p) 0.00037 2.80050 125 H 15 pz Ryd( 2p) 0.00008 2.19061 126 H 16 S Val( 1S) 0.72991 -0.09199 127 H 16 S Ryd( 2S) 0.00050 0.47461 128 H 16 px Ryd( 2p) 0.00029 2.51512 129 H 16 py Ryd( 2p) 0.00006 2.18881 130 H 16 pz Ryd( 2p) 0.00014 2.39832 131 H 17 S Val( 1S) 0.72990 -0.09199 132 H 17 S Ryd( 2S) 0.00050 0.47460 133 H 17 px Ryd( 2p) 0.00006 2.12192 134 H 17 py Ryd( 2p) 0.00013 2.34885 135 H 17 pz Ryd( 2p) 0.00031 2.63147 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.29507 1.99950 5.28966 0.00591 7.29507 C 2 -0.48351 1.99947 4.46954 0.01450 6.48351 H 3 0.26909 0.00000 0.72991 0.00100 0.73091 H 4 0.26909 0.00000 0.72991 0.00100 0.73091 H 5 0.26909 0.00000 0.72991 0.00100 0.73091 C 6 -0.48350 1.99947 4.46953 0.01450 6.48350 H 7 0.26909 0.00000 0.72991 0.00100 0.73091 H 8 0.26909 0.00000 0.72991 0.00100 0.73091 H 9 0.26909 0.00000 0.72991 0.00100 0.73091 C 10 -0.48351 1.99947 4.46954 0.01450 6.48351 H 11 0.26909 0.00000 0.72991 0.00100 0.73091 H 12 0.26909 0.00000 0.72991 0.00100 0.73091 H 13 0.26909 0.00000 0.72990 0.00100 0.73091 C 14 -0.48350 1.99947 4.46953 0.01450 6.48350 H 15 0.26909 0.00000 0.72991 0.00100 0.73091 H 16 0.26909 0.00000 0.72991 0.00100 0.73091 H 17 0.26909 0.00000 0.72990 0.00100 0.73091 ======================================================================= * Total * 1.00000 9.99736 31.92669 0.07595 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92669 ( 99.7709% of 32) Natural Minimal Basis 41.92405 ( 99.8192% of 42) Natural Rydberg Basis 0.07595 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.25)2p( 4.04) C 2 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 3 1S( 0.73) H 4 1S( 0.73) H 5 1S( 0.73) C 6 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.73) C 10 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 11 1S( 0.73) H 12 1S( 0.73) H 13 1S( 0.73) C 14 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 15 1S( 0.73) H 16 1S( 0.73) H 17 1S( 0.73) 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 41.82956 0.17044 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83221 ( 99.476% of 32) ================== ============================ Total Lewis 41.82956 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12720 ( 0.303% of 42) Rydberg non-Lewis 0.04324 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17044 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98451) BD ( 1) N 1 - C 2 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.6594 -0.0001 -0.1684 0.0000 -0.5353 0.0001 -0.0046 -0.0145 0.0037 0.0084 0.0013 ( 33.65%) 0.5801* C 2 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.6765 -0.0288 0.1728 0.0073 0.5492 0.0233 -0.0104 -0.0331 0.0085 0.0191 0.0030 2. (1.98451) BD ( 1) N 1 - C 6 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.0931 0.0000 -0.4615 0.0001 0.7267 -0.0001 -0.0018 0.0028 -0.0138 -0.0042 0.0099 ( 33.65%) 0.5801* C 6 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.0955 -0.0041 0.4735 0.0201 -0.7455 -0.0317 -0.0040 0.0063 -0.0315 -0.0096 0.0226 3. (1.98451) BD ( 1) N 1 - C 10 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.0067 0.0000 0.8440 -0.0001 0.1930 0.0000 -0.0002 -0.0001 0.0067 -0.0147 -0.0076 ( 33.65%) 0.5801* C 10 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.0068 0.0003 -0.8659 -0.0368 -0.1980 -0.0084 -0.0005 -0.0001 0.0153 -0.0334 -0.0173 4. (1.98451) BD ( 1) N 1 - C 14 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.7457 -0.0001 0.2141 0.0000 0.3844 -0.0001 -0.0066 -0.0118 -0.0034 -0.0105 0.0036 ( 33.65%) 0.5801* C 14 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.7651 -0.0325 -0.2196 -0.0093 -0.3943 -0.0168 -0.0150 -0.0269 -0.0077 -0.0239 0.0083 5. (1.99118) BD ( 1) C 2 - H 3 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.0134 -0.0206 0.8387 -0.0096 0.1761 0.0134 -0.0036 -0.0010 -0.0057 0.0191 0.0106 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0031 -0.0217 -0.0072 6. (1.99118) BD ( 1) C 2 - H 4 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.1136 -0.0224 -0.4662 0.0135 0.7102 0.0040 0.0046 -0.0070 0.0180 0.0059 -0.0098 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0007 0.0107 -0.0204 7. (1.99118) BD ( 1) C 2 - H 5 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.7252 0.0075 0.2196 -0.0091 0.4006 -0.0236 0.0089 0.0172 0.0058 0.0105 -0.0015 ( 36.53%) 0.6044* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0214 -0.0046 -0.0071 8. (1.99118) BD ( 1) C 6 - H 7 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.7428 -0.0103 0.2280 -0.0183 0.3617 0.0160 0.0112 0.0120 0.0049 0.0132 -0.0075 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0189 -0.0032 -0.0128 9. (1.99118) BD ( 1) C 6 - H 8 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.6619 0.0146 0.1828 -0.0175 0.5129 0.0134 -0.0085 -0.0168 0.0061 0.0113 -0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0159 -0.0021 -0.0165 10. (1.99118) BD ( 1) C 6 - H 9 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.0035 -0.0028 0.8296 -0.0004 0.2153 -0.0263 -0.0003 0.0000 -0.0130 0.0172 0.0077 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0006 -0.0230 -0.0015 11. (1.99118) BD ( 1) C 10 - H 11 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.0925 0.0014 0.4354 0.0184 -0.7325 0.0189 -0.0018 0.0039 -0.0152 -0.0029 0.0163 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0023 -0.0152 0.0171 12. (1.99118) BD ( 1) C 10 - H 12 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.6592 0.0115 0.1425 0.0235 0.5290 -0.0034 -0.0023 -0.0189 0.0016 0.0125 0.0016 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0164 -0.0080 -0.0141 13. (1.99118) BD ( 1) C 10 - H 13 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.7456 -0.0134 0.1880 0.0227 0.3786 -0.0007 0.0046 0.0151 0.0020 0.0158 -0.0048 ( 36.53%) 0.6044* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0184 -0.0091 -0.0104 14. (1.99118) BD ( 1) C 14 - H 15 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.0297 0.0236 0.8372 -0.0082 0.1812 0.0087 0.0048 0.0012 -0.0065 0.0188 0.0102 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0032 -0.0219 -0.0065 15. (1.99118) BD ( 1) C 14 - H 16 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.6362 -0.0118 0.1749 -0.0097 0.5471 -0.0216 -0.0064 -0.0189 0.0063 0.0076 0.0053 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0197 -0.0032 -0.0115 16. (1.99118) BD ( 1) C 14 - H 17 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.0702 -0.0218 0.4681 -0.0149 -0.7146 0.0008 -0.0002 -0.0004 -0.0187 -0.0070 0.0112 ( 36.53%) 0.6044* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0057 -0.0105 0.0197 17. (1.99950) CR ( 1) N 1 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 18. (1.99946) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99946) CR ( 1) C 14 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 22. (0.00070) RY*( 1) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.9155 -0.3671 -0.1088 -0.1003 0.0723 23. (0.00070) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0544 0.1389 0.6098 -0.1200 0.7691 24. (0.00062) RY*( 3) N 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0001 0.0002 -0.0005 0.0003 -0.0002 25. (0.00058) RY*( 4) N 1 s( 0.00%)p 1.00( 5.74%)d16.41( 94.26%) 0.0000 0.0000 0.0003 0.0000 0.0016 0.0187 -0.0144 -0.1713 0.0138 0.1653 0.0754 -0.1520 0.7598 0.0021 -0.5800 26. (0.00058) RY*( 5) N 1 s( 0.00%)p 1.00( 5.74%)d16.43( 94.26%) 0.0000 0.0000 0.0002 0.0000 -0.0025 -0.0293 -0.0139 -0.1661 -0.0142 -0.1689 -0.0944 0.0244 -0.0595 -0.9589 -0.1001 27. (0.00058) RY*( 6) N 1 s( 0.00%)p 1.00( 5.74%)d16.42( 94.26%) 0.0000 0.0000 0.0002 0.0000 -0.0198 -0.2362 0.0006 0.0070 0.0029 0.0341 -0.3677 -0.8796 0.0007 -0.0054 0.1835 28. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0067 0.0000 -0.0015 -0.0048 0.9711 -0.0171 0.0596 -0.1400 -0.1669 0.0755 29. (0.00022) RY*( 8) N 1 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 -0.0029 0.0000 -0.0067 -0.0936 -0.2107 -0.0157 -0.0286 0.0527 30. (0.00022) RY*( 9) N 1 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 -0.0048 0.9711 0.0000 0.0015 -0.0005 -0.0168 0.1236 -0.1640 -0.1205 31. (0.00000) RY*(10) N 1 s(100.00%) 32. (0.00304) RY*( 1) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0033 0.1416 0.0215 0.9309 -0.0027 -0.1185 -0.1775 0.0201 0.2011 -0.1380 -0.0862 33. (0.00304) RY*( 2) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0138 0.5986 0.0001 0.0027 0.0170 0.7365 -0.0035 -0.0866 -0.0168 -0.1825 0.2402 34. (0.00145) RY*( 3) C 2 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0333 0.4626 0.0085 -0.1182 0.0271 -0.3755 -0.0338 -0.1073 0.0274 0.0618 0.0097 35. (0.00027) RY*( 4) C 2 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0258 -0.5916 -0.0066 0.1511 -0.0209 0.4803 -0.0418 -0.1330 0.0340 0.0766 0.0120 36. (0.00001) RY*( 5) C 2 s( 0.36%)p 9.57( 3.43%)d99.99( 96.22%) 37. (0.00002) RY*( 6) C 2 s( 3.80%)p 0.28( 1.06%)d25.03( 95.14%) 38. (0.00001) RY*( 7) C 2 s( 0.21%)p19.83( 4.08%)d99.99( 95.72%) 39. (0.00001) RY*( 8) C 2 s( 1.25%)p 4.25( 5.31%)d74.90( 93.45%) 40. (0.00001) RY*( 9) C 2 s( 0.03%)p99.99( 6.33%)d99.99( 93.64%) 41. (0.00000) RY*(10) C 2 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 42. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0064 -0.0434 -0.0145 43. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 46. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0014 0.0213 -0.0410 47. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 50. (0.00050) RY*( 1) H 5 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0431 0.0091 0.0141 51. (0.00006) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 52. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 5 s( 0.26%)p99.99( 99.74%) 54. (0.00304) RY*( 1) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 0.0217 0.9434 0.0009 0.0390 -0.0022 -0.0960 0.0846 -0.2947 -0.0198 -0.0399 0.0533 55. (0.00304) RY*( 2) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 0.0004 0.0184 0.0185 0.8020 0.0117 0.5071 -0.0241 -0.0110 -0.0882 -0.2113 -0.2137 56. (0.00145) RY*( 3) C 6 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0047 0.0652 0.0233 -0.3239 -0.0367 0.5097 -0.0131 0.0206 -0.1019 -0.0310 0.0732 57. (0.00027) RY*( 4) C 6 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0036 -0.0835 -0.0180 0.4141 0.0284 -0.6520 -0.0162 0.0255 -0.1263 -0.0385 0.0907 58. (0.00001) RY*( 5) C 6 s( 0.05%)p16.49( 0.86%)d99.99( 99.09%) 59. (0.00001) RY*( 6) C 6 s( 0.12%)p73.13( 8.73%)d99.99( 91.15%) 60. (0.00002) RY*( 7) C 6 s( 3.34%)p 0.33( 1.11%)d28.65( 95.55%) 61. (0.00001) RY*( 8) C 6 s( 0.26%)p18.70( 4.84%)d99.99( 94.90%) 62. (0.00002) RY*( 9) C 6 s( 1.87%)p 2.49( 4.66%)d49.89( 93.47%) 63. (0.00000) RY*(10) C 6 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 64. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0379 0.0063 0.0258 65. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 68. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0318 0.0041 0.0333 69. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 72. (0.00050) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0012 -0.0461 -0.0029 73. (0.00006) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 76. (0.00304) RY*( 1) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0219 0.9490 0.0002 0.0079 0.0000 -0.0016 -0.2758 -0.1484 -0.0068 -0.0104 0.0235 77. (0.00304) RY*( 2) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0034 -0.0049 -0.2115 0.0213 0.9252 -0.0085 0.0297 -0.2897 -0.1092 -0.0451 78. (0.00145) RY*( 3) C 10 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0003 -0.0046 -0.0427 0.5921 -0.0098 0.1354 -0.0017 -0.0004 0.0495 -0.1083 -0.0560 79. (0.00027) RY*( 4) C 10 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0003 0.0060 0.0330 -0.7573 0.0075 -0.1732 -0.0021 -0.0005 0.0614 -0.1342 -0.0694 80. (0.00001) RY*( 5) C 10 s( 0.00%)p 1.00( 7.80%)d11.83( 92.20%) 81. (0.00001) RY*( 6) C 10 s( 0.00%)p 1.00( 2.17%)d45.08( 97.83%) 82. (0.00001) RY*( 7) C 10 s( 0.73%)p11.76( 8.58%)d99.99( 90.69%) 83. (0.00002) RY*( 8) C 10 s( 3.93%)p 0.34( 1.34%)d24.11( 94.73%) 84. (0.00001) RY*( 9) C 10 s( 0.98%)p 0.31( 0.30%)d99.99( 98.72%) 85. (0.00000) RY*(10) C 10 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 86. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0046 0.0307 -0.0343 87. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 90. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0328 0.0162 0.0283 91. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 94. (0.00050) RY*( 1) H 13 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0369 0.0184 0.0209 95. (0.00006) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 96. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 13 s( 0.26%)p99.99( 99.74%) 98. (0.00304) RY*( 1) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0061 -0.2633 0.0210 0.9118 0.0001 0.0030 0.1935 -0.0095 0.1580 -0.1815 -0.0583 99. (0.00304) RY*( 2) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 -0.0001 0.0000 -0.0093 -0.4039 -0.0028 -0.1194 0.0196 0.8505 -0.0398 0.2056 -0.0206 -0.1328 0.1920 100. (0.00145) RY*( 3) C 14 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0377 -0.5232 0.0108 -0.1502 0.0194 -0.2696 0.0485 0.0871 0.0250 0.0776 -0.0269 101. (0.00027) RY*( 4) C 14 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0291 0.6691 -0.0084 0.1921 -0.0150 0.3448 0.0601 0.1080 0.0310 0.0961 -0.0333 102. (0.00001) RY*( 5) C 14 s( 0.76%)p 5.48( 4.18%)d99.99( 95.05%) 103. (0.00001) RY*( 6) C 14 s( 2.35%)p 1.97( 4.63%)d39.56( 93.02%) 104. (0.00001) RY*( 7) C 14 s( 0.17%)p15.42( 2.57%)d99.99( 97.26%) 105. (0.00001) RY*( 8) C 14 s( 2.12%)p 2.33( 4.95%)d43.88( 92.94%) 106. (0.00001) RY*( 9) C 14 s( 0.24%)p16.03( 3.87%)d99.99( 95.89%) 107. (0.00000) RY*(10) C 14 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 108. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0065 -0.0438 -0.0131 109. (0.00005) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00006) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 112. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0396 0.0064 0.0230 113. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 116. (0.00050) RY*( 1) H 17 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0115 0.0209 -0.0396 117. (0.00005) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 17 s( 0.26%)p99.99( 99.74%) 120. (0.01804) BD*( 1) N 1 - C 2 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.6594 0.0001 0.1684 0.0000 0.5353 -0.0001 0.0046 0.0145 -0.0037 -0.0084 -0.0013 ( 66.35%) -0.8146* C 2 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.6765 0.0288 -0.1728 -0.0073 -0.5492 -0.0233 0.0104 0.0331 -0.0085 -0.0191 -0.0030 121. (0.01804) BD*( 1) N 1 - C 6 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.0931 0.0000 0.4615 -0.0001 -0.7267 0.0001 0.0018 -0.0028 0.0138 0.0042 -0.0099 ( 66.35%) -0.8146* C 6 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.0955 0.0041 -0.4735 -0.0201 0.7455 0.0317 0.0040 -0.0063 0.0315 0.0096 -0.0226 122. (0.01804) BD*( 1) N 1 - C 10 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.0067 0.0000 -0.8440 0.0001 -0.1930 0.0000 0.0002 0.0001 -0.0067 0.0147 0.0076 ( 66.35%) -0.8146* C 10 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.0068 -0.0003 0.8659 0.0368 0.1980 0.0084 0.0005 0.0001 -0.0153 0.0334 0.0173 123. (0.01804) BD*( 1) N 1 - C 14 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.7457 0.0001 -0.2141 0.0000 -0.3844 0.0001 0.0066 0.0118 0.0034 0.0105 -0.0036 ( 66.35%) -0.8146* C 14 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.7651 0.0325 0.2196 0.0093 0.3943 0.0168 0.0150 0.0269 0.0077 0.0239 -0.0083 124. (0.00459) BD*( 1) C 2 - H 3 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.0134 0.0206 -0.8387 0.0096 -0.1761 -0.0134 0.0036 0.0010 0.0057 -0.0191 -0.0106 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0031 0.0217 0.0072 125. (0.00459) BD*( 1) C 2 - H 4 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.1136 0.0224 0.4662 -0.0135 -0.7102 -0.0040 -0.0046 0.0070 -0.0180 -0.0059 0.0098 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0007 -0.0107 0.0204 126. (0.00459) BD*( 1) C 2 - H 5 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.7252 -0.0075 -0.2196 0.0091 -0.4006 0.0236 -0.0089 -0.0172 -0.0058 -0.0105 0.0015 ( 63.47%) -0.7967* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0214 0.0046 0.0071 127. (0.00459) BD*( 1) C 6 - H 7 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.7428 0.0103 -0.2280 0.0183 -0.3617 -0.0160 -0.0112 -0.0120 -0.0049 -0.0132 0.0075 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0189 0.0032 0.0128 128. (0.00459) BD*( 1) C 6 - H 8 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.6619 -0.0146 -0.1828 0.0175 -0.5129 -0.0134 0.0085 0.0168 -0.0061 -0.0113 0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0159 0.0021 0.0165 129. (0.00459) BD*( 1) C 6 - H 9 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.0035 0.0028 -0.8296 0.0004 -0.2153 0.0263 0.0003 0.0000 0.0130 -0.0172 -0.0077 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0006 0.0230 0.0015 130. (0.00459) BD*( 1) C 10 - H 11 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.0925 -0.0014 -0.4354 -0.0184 0.7325 -0.0189 0.0018 -0.0039 0.0152 0.0029 -0.0163 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0023 0.0152 -0.0171 131. (0.00459) BD*( 1) C 10 - H 12 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.6592 -0.0115 -0.1425 -0.0235 -0.5290 0.0034 0.0023 0.0189 -0.0016 -0.0125 -0.0016 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0164 0.0080 0.0141 132. (0.00459) BD*( 1) C 10 - H 13 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.7456 0.0134 -0.1880 -0.0227 -0.3786 0.0007 -0.0046 -0.0151 -0.0020 -0.0158 0.0048 ( 63.47%) -0.7967* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0184 0.0091 0.0104 133. (0.00459) BD*( 1) C 14 - H 15 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.0297 -0.0236 -0.8372 0.0082 -0.1812 -0.0087 -0.0048 -0.0012 0.0065 -0.0188 -0.0102 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0032 0.0219 0.0065 134. (0.00459) BD*( 1) C 14 - H 16 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.6362 0.0118 -0.1749 0.0097 -0.5471 0.0216 0.0064 0.0189 -0.0063 -0.0076 -0.0053 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0197 0.0032 0.0115 135. (0.00459) BD*( 1) C 14 - H 17 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.0702 0.0218 -0.4681 0.0149 0.7146 -0.0008 0.0002 0.0004 0.0187 0.0070 -0.0112 ( 63.47%) -0.7967* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0057 0.0105 -0.0197 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) N 1 - C 2 / 54. RY*( 1) C 6 0.95 1.60 0.035 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 10 0.83 1.60 0.033 1. BD ( 1) N 1 - C 2 / 99. RY*( 2) C 14 1.05 1.60 0.037 1. BD ( 1) N 1 - C 2 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /128. BD*( 1) C 6 - H 8 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /131. BD*( 1) C 10 - H 12 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /134. BD*( 1) C 14 - H 16 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 / 32. RY*( 1) C 2 0.54 1.60 0.026 2. BD ( 1) N 1 - C 6 / 33. RY*( 2) C 2 0.74 1.60 0.031 2. BD ( 1) N 1 - C 6 / 77. RY*( 2) C 10 1.27 1.60 0.040 2. BD ( 1) N 1 - C 6 / 99. RY*( 2) C 14 0.86 1.60 0.033 2. BD ( 1) N 1 - C 6 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /125. BD*( 1) C 2 - H 4 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /130. BD*( 1) C 10 - H 11 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /135. BD*( 1) C 14 - H 17 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 / 32. RY*( 1) C 2 1.24 1.60 0.040 3. BD ( 1) N 1 - C 10 / 55. RY*( 2) C 6 1.28 1.60 0.041 3. BD ( 1) N 1 - C 10 / 98. RY*( 1) C 14 1.27 1.60 0.040 3. BD ( 1) N 1 - C 10 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /124. BD*( 1) C 2 - H 3 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /129. BD*( 1) C 6 - H 9 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /133. BD*( 1) C 14 - H 15 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 / 33. RY*( 2) C 2 1.14 1.60 0.038 4. BD ( 1) N 1 - C 14 / 54. RY*( 1) C 6 0.97 1.60 0.035 4. BD ( 1) N 1 - C 14 / 76. RY*( 1) C 10 1.07 1.60 0.037 4. BD ( 1) N 1 - C 14 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /126. BD*( 1) C 2 - H 5 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /127. BD*( 1) C 6 - H 7 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 1.08 1.18 0.032 5. BD ( 1) C 2 - H 3 /122. BD*( 1) N 1 - C 10 2.62 0.77 0.040 6. BD ( 1) C 2 - H 4 /121. BD*( 1) N 1 - C 6 2.62 0.77 0.040 7. BD ( 1) C 2 - H 5 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 8. BD ( 1) C 6 - H 7 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 9. BD ( 1) C 6 - H 8 /120. BD*( 1) N 1 - C 2 2.62 0.77 0.040 10. BD ( 1) C 6 - H 9 /122. BD*( 1) N 1 - C 10 2.62 0.77 0.040 11. BD ( 1) C 10 - H 11 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 12. BD ( 1) C 10 - H 12 /120. BD*( 1) N 1 - C 2 2.62 0.77 0.040 13. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 2.62 0.77 0.040 14. BD ( 1) C 14 - H 15 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 15. BD ( 1) C 14 - H 16 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 16. BD ( 1) C 14 - H 17 /121. BD*( 1) N 1 - C 6 2.62 0.77 0.040 17. CR ( 1) N 1 / 34. RY*( 3) C 2 0.77 15.39 0.097 17. CR ( 1) N 1 / 56. RY*( 3) C 6 0.77 15.39 0.097 17. CR ( 1) N 1 / 78. RY*( 3) C 10 0.77 15.39 0.097 17. CR ( 1) N 1 /100. RY*( 3) C 14 0.77 15.39 0.097 18. CR ( 1) C 2 / 29. RY*( 8) N 1 0.52 11.08 0.068 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.53 10.76 0.067 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.53 10.76 0.067 19. CR ( 1) C 6 / 28. RY*( 7) N 1 0.63 11.08 0.074 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.53 10.76 0.067 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.53 10.76 0.067 20. CR ( 1) C 10 / 30. RY*( 9) N 1 0.84 11.08 0.086 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.53 10.76 0.067 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.53 10.76 0.067 21. CR ( 1) C 14 / 29. RY*( 8) N 1 0.65 11.08 0.076 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.53 10.76 0.067 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.53 10.76 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 1.98451 -0.90696 128(v),131(v),134(v),99(v) 54(v),76(v),121(g),122(g) 123(g) 2. BD ( 1) N 1 - C 6 1.98451 -0.90695 77(v),125(v),135(v),130(v) 99(v),33(v),120(g),122(g) 123(g),32(v) 3. BD ( 1) N 1 - C 10 1.98451 -0.90695 55(v),98(v),32(v),124(v) 129(v),133(v),120(g),121(g) 123(g) 4. BD ( 1) N 1 - C 14 1.98451 -0.90697 33(v),132(v),126(v),127(v) 76(v),54(v),120(g),121(g) 122(g) 5. BD ( 1) C 2 - H 3 1.99118 -0.71137 122(v) 6. BD ( 1) C 2 - H 4 1.99118 -0.71137 121(v) 7. BD ( 1) C 2 - H 5 1.99118 -0.71138 123(v) 8. BD ( 1) C 6 - H 7 1.99118 -0.71137 123(v) 9. BD ( 1) C 6 - H 8 1.99118 -0.71137 120(v) 10. BD ( 1) C 6 - H 9 1.99118 -0.71138 122(v) 11. BD ( 1) C 10 - H 11 1.99118 -0.71137 121(v) 12. BD ( 1) C 10 - H 12 1.99118 -0.71137 120(v) 13. BD ( 1) C 10 - H 13 1.99118 -0.71137 123(v) 14. BD ( 1) C 14 - H 15 1.99118 -0.71137 122(v) 15. BD ( 1) C 14 - H 16 1.99118 -0.71137 120(v) 16. BD ( 1) C 14 - H 17 1.99118 -0.71137 121(v) 17. CR ( 1) N 1 1.99950 -14.47985 34(v),56(v),78(v),100(v) 18. CR ( 1) C 2 1.99946 -10.29154 42(v),46(v),50(v),29(v) 19. CR ( 1) C 6 1.99946 -10.29154 28(v),64(v),68(v),72(v) 20. CR ( 1) C 10 1.99946 -10.29155 30(v),86(v),90(v),94(v) 21. CR ( 1) C 14 1.99946 -10.29154 29(v),108(v),112(v),116(v) 22. RY*( 1) N 1 0.00070 1.71283 23. RY*( 2) N 1 0.00070 1.71283 24. RY*( 3) N 1 0.00062 1.57260 25. RY*( 4) N 1 0.00058 2.12449 26. RY*( 5) N 1 0.00058 2.12455 27. RY*( 6) N 1 0.00058 2.12450 28. RY*( 7) N 1 0.00022 0.78988 29. RY*( 8) N 1 0.00022 0.78991 30. RY*( 9) N 1 0.00022 0.78988 31. RY*( 10) N 1 0.00000 3.84421 32. RY*( 1) C 2 0.00304 0.69112 33. RY*( 2) C 2 0.00304 0.69111 34. RY*( 3) C 2 0.00145 0.91443 35. RY*( 4) C 2 0.00027 0.83235 36. RY*( 5) C 2 0.00001 1.88564 37. RY*( 6) C 2 0.00002 2.09780 38. RY*( 7) C 2 0.00001 2.06620 39. RY*( 8) C 2 0.00001 2.15242 40. RY*( 9) C 2 0.00001 1.94277 41. RY*( 10) C 2 0.00000 3.88494 42. RY*( 1) H 3 0.00050 0.46989 43. RY*( 2) H 3 0.00005 2.16360 44. RY*( 3) H 3 0.00005 2.16638 45. RY*( 4) H 3 0.00000 2.77195 46. RY*( 1) H 4 0.00050 0.46989 47. RY*( 2) H 4 0.00005 2.16263 48. RY*( 3) H 4 0.00005 2.16736 49. RY*( 4) H 4 0.00000 2.77196 50. RY*( 1) H 5 0.00050 0.46989 51. RY*( 2) H 5 0.00006 2.16868 52. RY*( 3) H 5 0.00005 2.16131 53. RY*( 4) H 5 0.00000 2.77195 54. RY*( 1) C 6 0.00304 0.69112 55. RY*( 2) C 6 0.00304 0.69111 56. RY*( 3) C 6 0.00145 0.91446 57. RY*( 4) C 6 0.00027 0.83232 58. RY*( 5) C 6 0.00001 1.93780 59. RY*( 6) C 6 0.00001 2.08087 60. RY*( 7) C 6 0.00002 2.01187 61. RY*( 8) C 6 0.00001 2.19565 62. RY*( 9) C 6 0.00002 1.91862 63. RY*( 10) C 6 0.00000 3.88496 64. RY*( 1) H 7 0.00050 0.46989 65. RY*( 2) H 7 0.00005 2.16515 66. RY*( 3) H 7 0.00005 2.16482 67. RY*( 4) H 7 0.00000 2.77195 68. RY*( 1) H 8 0.00050 0.46989 69. RY*( 2) H 8 0.00005 2.16437 70. RY*( 3) H 8 0.00005 2.16560 71. RY*( 4) H 8 0.00000 2.77193 72. RY*( 1) H 9 0.00050 0.46990 73. RY*( 2) H 9 0.00006 2.17024 74. RY*( 3) H 9 0.00005 2.15976 75. RY*( 4) H 9 0.00000 2.77195 76. RY*( 1) C 10 0.00304 0.69111 77. RY*( 2) C 10 0.00304 0.69112 78. RY*( 3) C 10 0.00145 0.91443 79. RY*( 4) C 10 0.00027 0.83234 80. RY*( 5) C 10 0.00001 1.82661 81. RY*( 6) C 10 0.00001 2.19105 82. RY*( 7) C 10 0.00001 1.96637 83. RY*( 8) C 10 0.00002 2.13894 84. RY*( 9) C 10 0.00001 2.02181 85. RY*( 10) C 10 0.00000 3.88496 86. RY*( 1) H 11 0.00050 0.46989 87. RY*( 2) H 11 0.00006 2.17023 88. RY*( 3) H 11 0.00005 2.15975 89. RY*( 4) H 11 0.00000 2.77195 90. RY*( 1) H 12 0.00050 0.46989 91. RY*( 2) H 12 0.00005 2.16012 92. RY*( 3) H 12 0.00006 2.16987 93. RY*( 4) H 12 0.00000 2.77194 94. RY*( 1) H 13 0.00050 0.46989 95. RY*( 2) H 13 0.00006 2.17024 96. RY*( 3) H 13 0.00005 2.15974 97. RY*( 4) H 13 0.00000 2.77194 98. RY*( 1) C 14 0.00304 0.69110 99. RY*( 2) C 14 0.00304 0.69109 100. RY*( 3) C 14 0.00145 0.91441 101. RY*( 4) C 14 0.00027 0.83237 102. RY*( 5) C 14 0.00001 1.86304 103. RY*( 6) C 14 0.00001 2.07456 104. RY*( 7) C 14 0.00001 2.09200 105. RY*( 8) C 14 0.00001 2.13398 106. RY*( 9) C 14 0.00001 1.98126 107. RY*( 10) C 14 0.00000 3.88492 108. RY*( 1) H 15 0.00050 0.46989 109. RY*( 2) H 15 0.00005 2.16095 110. RY*( 3) H 15 0.00006 2.16902 111. RY*( 4) H 15 0.00000 2.77194 112. RY*( 1) H 16 0.00050 0.46989 113. RY*( 2) H 16 0.00006 2.16877 114. RY*( 3) H 16 0.00005 2.16122 115. RY*( 4) H 16 0.00000 2.77195 116. RY*( 1) H 17 0.00050 0.46989 117. RY*( 2) H 17 0.00005 2.16410 118. RY*( 3) H 17 0.00005 2.16588 119. RY*( 4) H 17 0.00000 2.77194 120. BD*( 1) N 1 - C 2 0.01804 0.06161 121. BD*( 1) N 1 - C 6 0.01804 0.06161 122. BD*( 1) N 1 - C 10 0.01804 0.06161 123. BD*( 1) N 1 - C 14 0.01804 0.06162 124. BD*( 1) C 2 - H 3 0.00459 0.27767 125. BD*( 1) C 2 - H 4 0.00459 0.27768 126. BD*( 1) C 2 - H 5 0.00459 0.27767 127. BD*( 1) C 6 - H 7 0.00459 0.27767 128. BD*( 1) C 6 - H 8 0.00459 0.27766 129. BD*( 1) C 6 - H 9 0.00459 0.27767 130. BD*( 1) C 10 - H 11 0.00459 0.27767 131. BD*( 1) C 10 - H 12 0.00459 0.27767 132. BD*( 1) C 10 - H 13 0.00459 0.27766 133. BD*( 1) C 14 - H 15 0.00459 0.27766 134. BD*( 1) C 14 - H 16 0.00459 0.27767 135. BD*( 1) C 14 - H 17 0.00459 0.27766 ------------------------------- Total Lewis 41.82956 ( 99.5942%) Valence non-Lewis 0.12720 ( 0.3029%) Rydberg non-Lewis 0.04324 ( 0.1030%) ------------------------------- 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 --- -7.5520 -0.0011 -0.0009 0.0003 6.8978 7.9666 Low frequencies --- 184.2924 289.3429 289.8709 Diagonal vibrational polarizability: 1.4007802 1.4002809 1.4011265 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 -- 184.2919 289.3423 289.8707 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0202 0.0510 0.0511 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 0.02 3 1 -0.17 0.05 -0.23 0.26 -0.07 0.34 -0.13 0.03 -0.16 4 1 0.15 0.22 0.12 -0.20 -0.32 -0.16 0.15 0.16 0.11 5 1 0.02 -0.27 0.11 -0.03 0.39 -0.14 0.02 -0.23 0.12 6 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.02 0.02 0.01 7 1 -0.14 0.21 0.15 -0.01 -0.05 -0.01 0.07 -0.11 -0.08 8 1 -0.15 -0.22 -0.12 -0.02 0.01 0.00 0.08 0.17 0.08 9 1 0.29 0.01 -0.03 -0.06 -0.01 -0.02 -0.20 0.01 0.05 10 6 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 0.00 -0.02 11 1 -0.29 -0.01 0.03 -0.37 0.00 0.06 -0.32 -0.02 0.00 12 1 0.17 -0.05 0.23 0.24 -0.07 0.32 0.18 -0.04 0.22 13 1 0.12 0.06 -0.26 0.16 0.06 -0.32 0.12 0.08 -0.31 14 6 0.00 0.00 0.00 0.01 0.02 -0.02 0.01 -0.01 -0.01 15 1 -0.11 -0.06 0.26 -0.03 0.01 0.03 0.17 0.07 -0.34 16 1 -0.02 0.27 -0.11 -0.01 0.09 -0.06 0.03 -0.36 0.12 17 1 0.14 -0.21 -0.15 0.06 -0.02 -0.05 -0.16 0.25 0.18 4 5 6 A A A Frequencies -- 290.3309 360.9941 361.1402 Red. masses -- 1.0331 2.3453 2.3455 Frc consts -- 0.0513 0.1801 0.1802 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.03 0.00 0.11 -0.02 0.14 0.04 0.17 -0.01 3 1 -0.04 0.05 -0.10 0.16 -0.03 0.18 0.18 0.20 -0.12 4 1 0.06 0.12 0.06 0.26 -0.05 0.10 -0.03 0.25 0.05 5 1 0.01 -0.07 0.05 0.02 0.01 0.29 -0.01 0.25 0.03 6 6 0.01 -0.01 0.00 0.07 -0.13 -0.09 -0.16 -0.07 -0.02 7 1 0.23 -0.34 -0.25 0.10 -0.19 -0.11 -0.20 -0.19 0.12 8 1 0.25 0.33 0.19 0.11 -0.26 0.00 -0.23 -0.04 -0.12 9 1 -0.45 -0.02 0.04 0.08 -0.09 -0.26 -0.23 -0.05 -0.09 10 6 -0.03 0.00 0.01 -0.09 0.03 -0.15 0.15 0.02 -0.09 11 1 -0.06 0.00 0.02 -0.12 -0.11 -0.23 0.21 -0.05 -0.14 12 1 -0.02 -0.03 0.03 -0.13 0.06 -0.20 0.20 0.20 -0.08 13 1 -0.02 0.02 -0.01 -0.12 0.19 -0.17 0.21 -0.07 -0.15 14 6 0.01 -0.02 -0.01 -0.08 0.11 0.10 -0.03 -0.12 0.12 15 1 -0.10 -0.08 0.28 -0.24 0.12 0.07 0.05 -0.14 0.21 16 1 -0.02 0.27 -0.14 0.02 0.20 0.21 0.03 -0.15 0.20 17 1 0.16 -0.25 -0.18 -0.13 0.15 0.13 -0.19 -0.21 0.08 7 8 9 A A A Frequencies -- 455.8962 455.9657 456.1639 Red. masses -- 2.3663 2.3662 2.3664 Frc consts -- 0.2898 0.2898 0.2901 IR Inten -- 0.2442 0.2464 0.2470 Atom AN X Y Z X Y Z X Y Z 1 7 -0.07 -0.01 -0.13 0.12 -0.07 -0.06 0.06 0.13 -0.04 2 6 0.11 0.00 0.08 0.13 0.00 -0.14 0.02 -0.13 -0.02 3 1 0.22 -0.01 0.13 0.17 0.01 -0.19 -0.19 -0.17 0.16 4 1 0.32 -0.03 0.03 0.05 0.05 -0.09 0.13 -0.26 -0.12 5 1 -0.03 0.05 0.32 0.14 0.03 -0.15 0.08 -0.25 -0.06 6 6 0.04 0.14 -0.09 -0.10 0.06 0.05 -0.07 0.00 -0.15 7 1 0.06 0.27 -0.20 -0.17 0.06 0.19 -0.09 -0.16 -0.01 8 1 0.09 0.17 -0.04 -0.21 0.26 -0.14 -0.12 -0.05 -0.19 9 1 0.10 0.10 0.06 -0.17 0.02 0.23 -0.14 0.04 -0.31 10 6 0.07 -0.07 0.09 -0.10 -0.12 0.01 -0.05 0.14 0.09 11 1 0.12 0.15 0.23 -0.19 -0.06 0.06 -0.09 0.24 0.16 12 1 0.12 -0.11 0.18 -0.17 -0.33 -0.01 -0.09 -0.04 0.10 13 1 0.11 -0.30 0.13 -0.18 0.04 0.09 -0.09 0.16 0.16 14 6 -0.17 -0.06 -0.01 0.00 0.09 0.11 0.07 -0.08 0.10 15 1 -0.18 -0.07 0.05 -0.22 0.09 0.08 0.23 -0.11 0.23 16 1 -0.07 -0.04 0.11 0.17 0.21 0.27 0.10 -0.16 0.16 17 1 -0.30 -0.10 -0.02 -0.09 0.14 0.15 -0.14 -0.22 0.03 10 11 12 A A A Frequencies -- 736.0947 939.9055 940.2626 Red. masses -- 4.0007 2.6876 2.6864 Frc consts -- 1.2772 1.3989 1.3993 IR Inten -- 0.0000 21.8867 21.8391 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.15 -0.03 0.18 0.16 -0.09 -0.15 2 6 0.20 -0.05 -0.16 0.03 0.00 0.06 -0.18 0.04 0.14 3 1 0.19 -0.06 -0.15 -0.10 0.02 -0.07 -0.05 0.05 0.05 4 1 0.18 -0.04 -0.16 -0.32 0.05 0.15 -0.12 0.04 0.14 5 1 0.19 -0.05 -0.15 0.23 -0.04 -0.29 -0.17 0.05 0.11 6 6 0.03 -0.14 0.22 0.02 0.12 -0.15 0.05 -0.07 0.03 7 1 0.03 -0.13 0.21 -0.04 -0.11 0.11 -0.05 -0.02 0.20 8 1 0.02 -0.13 0.21 -0.07 0.08 -0.24 -0.09 0.23 -0.25 9 1 0.03 -0.14 0.20 -0.10 0.13 -0.21 -0.05 -0.13 0.28 10 6 0.00 0.25 0.06 0.04 -0.02 0.04 0.04 0.12 -0.01 11 1 0.00 0.24 0.05 -0.07 -0.33 -0.13 -0.09 0.26 0.09 12 1 -0.01 0.24 0.06 -0.07 -0.02 -0.10 -0.06 -0.28 -0.01 13 1 0.01 0.24 0.06 -0.04 0.37 0.01 -0.05 0.22 0.13 14 6 -0.22 -0.06 -0.12 -0.19 -0.07 -0.07 -0.01 -0.04 -0.07 15 1 -0.21 -0.07 -0.11 -0.18 -0.05 -0.15 -0.29 -0.05 -0.04 16 1 -0.22 -0.06 -0.10 -0.21 -0.01 -0.12 0.27 0.13 0.22 17 1 -0.21 -0.06 -0.12 0.07 0.06 -0.02 -0.21 0.02 -0.01 13 14 15 A A A Frequencies -- 940.2916 1076.8651 1076.9787 Red. masses -- 2.6861 1.1939 1.1940 Frc consts -- 1.3993 0.8157 0.8159 IR Inten -- 21.8405 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.08 0.22 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.07 0.02 0.02 -0.01 0.03 0.02 0.08 0.01 3 1 -0.34 0.02 0.27 -0.04 0.02 -0.08 -0.37 0.02 0.27 4 1 0.12 -0.14 -0.13 -0.18 0.03 0.08 0.07 -0.18 -0.17 5 1 0.09 -0.14 -0.07 0.11 0.00 -0.15 0.18 -0.21 -0.13 6 6 0.04 -0.04 0.14 0.00 0.06 0.04 0.02 -0.03 -0.02 7 1 0.03 -0.25 0.28 0.06 -0.22 0.09 -0.04 0.08 0.03 8 1 -0.05 -0.12 0.05 -0.03 -0.22 0.10 -0.02 0.16 -0.13 9 1 -0.07 0.04 -0.20 -0.05 0.16 -0.37 -0.02 -0.09 0.21 10 6 0.02 -0.20 -0.07 -0.04 0.01 -0.06 -0.07 -0.01 0.04 11 1 -0.04 -0.02 0.05 0.09 0.37 0.14 0.16 -0.20 -0.10 12 1 0.00 -0.34 -0.06 0.11 -0.05 0.14 0.06 0.45 0.06 13 1 -0.06 -0.07 0.02 0.02 -0.40 0.03 0.10 -0.20 -0.18 14 6 -0.10 0.02 -0.07 0.02 -0.06 0.00 0.02 -0.03 -0.03 15 1 0.20 -0.02 0.15 -0.34 -0.03 -0.17 -0.24 -0.04 -0.04 16 1 -0.05 -0.11 0.03 0.13 0.18 0.05 0.20 0.12 0.13 17 1 -0.32 -0.16 -0.17 0.12 0.17 0.13 -0.07 0.07 0.05 16 17 18 A A A Frequencies -- 1077.1196 1183.7440 1183.9145 Red. masses -- 1.1940 1.3053 1.3054 Frc consts -- 0.8162 1.0776 1.0780 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.02 0.05 -0.05 0.02 -0.06 -0.03 -0.08 -0.01 3 1 -0.07 0.03 -0.15 0.07 -0.03 0.14 0.30 -0.03 -0.22 4 1 -0.33 0.05 0.15 0.30 -0.04 -0.15 -0.05 0.15 0.14 5 1 0.21 0.01 -0.27 -0.20 -0.01 0.25 -0.15 0.17 0.09 6 6 -0.08 -0.01 0.00 -0.04 0.06 0.04 0.07 0.04 0.02 7 1 0.05 0.19 -0.37 0.07 -0.10 -0.10 0.01 -0.22 0.29 8 1 0.15 -0.13 0.33 0.03 -0.24 0.24 -0.11 -0.01 -0.19 9 1 0.19 -0.01 0.02 0.05 0.14 -0.28 -0.15 0.09 -0.17 10 6 0.01 0.00 0.01 0.05 -0.01 0.06 -0.06 -0.01 0.05 11 1 -0.03 -0.04 -0.01 -0.09 -0.29 -0.09 0.13 -0.19 -0.08 12 1 -0.02 -0.03 -0.03 -0.10 0.00 -0.13 0.02 0.37 0.05 13 1 -0.01 0.08 0.01 -0.01 0.34 0.00 0.07 -0.13 -0.16 14 6 0.03 0.03 -0.07 0.04 -0.06 -0.04 0.02 0.05 -0.06 15 1 0.00 -0.03 0.19 -0.32 -0.06 -0.08 0.09 -0.01 0.20 16 1 0.26 -0.01 0.23 0.24 0.17 0.13 0.18 -0.06 0.16 17 1 -0.39 -0.10 -0.10 -0.05 0.12 0.09 -0.33 -0.11 -0.13 19 20 21 A A A Frequencies -- 1305.7175 1305.8854 1305.9147 Red. masses -- 2.0663 2.0669 2.0670 Frc consts -- 2.0756 2.0767 2.0769 IR Inten -- 1.0930 1.0874 1.0887 Atom AN X Y Z X Y Z X Y Z 1 7 0.13 -0.04 0.18 0.18 -0.01 -0.14 0.03 0.22 0.03 2 6 -0.06 0.02 -0.08 -0.06 0.00 0.04 -0.02 -0.10 -0.01 3 1 0.17 -0.05 0.23 0.09 0.02 -0.06 0.28 -0.05 -0.22 4 1 0.33 0.03 -0.13 0.04 0.01 0.03 -0.02 0.23 0.21 5 1 -0.22 -0.07 0.27 -0.02 0.03 -0.04 -0.15 0.27 0.04 6 6 -0.06 0.00 -0.06 -0.09 0.01 0.05 -0.02 -0.10 -0.03 7 1 -0.03 0.09 -0.16 0.10 -0.01 -0.30 -0.10 0.28 -0.09 8 1 0.12 0.02 0.16 0.06 -0.14 0.29 0.10 0.27 0.00 9 1 0.16 -0.04 0.12 0.23 0.06 -0.15 0.08 -0.16 0.27 10 6 -0.06 0.02 -0.08 -0.09 0.00 0.06 -0.01 -0.07 -0.01 11 1 0.14 0.32 0.08 0.25 -0.17 -0.09 0.05 0.00 0.03 12 1 0.17 -0.05 0.23 0.01 0.36 0.07 0.03 0.10 0.00 13 1 -0.04 -0.35 0.07 0.12 -0.14 -0.26 -0.01 0.01 -0.05 14 6 -0.04 0.03 -0.07 -0.07 0.01 0.07 0.00 -0.10 -0.01 15 1 0.07 -0.03 0.19 0.22 0.07 -0.16 -0.26 -0.06 -0.18 16 1 0.11 -0.09 0.14 -0.28 -0.04 -0.17 0.09 0.27 -0.01 17 1 -0.16 -0.04 -0.09 0.30 -0.07 -0.02 0.11 0.22 0.19 22 23 24 A A A Frequencies -- 1454.9258 1455.0352 1455.0936 Red. masses -- 1.1447 1.1447 1.1447 Frc consts -- 1.4276 1.4279 1.4280 IR Inten -- 5.3809 5.4009 5.4163 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.03 0.01 0.03 0.00 0.01 -0.01 -0.01 0.03 2 6 -0.03 0.00 0.02 0.03 -0.01 -0.03 -0.05 0.02 0.04 3 1 0.18 0.03 -0.13 -0.20 -0.05 0.17 0.30 0.06 -0.19 4 1 0.18 -0.07 -0.06 -0.21 0.12 0.09 0.31 -0.15 -0.13 5 1 0.09 -0.04 -0.17 -0.14 0.08 0.23 0.17 -0.12 -0.29 6 6 0.00 0.01 -0.02 0.00 -0.02 0.03 0.01 -0.04 0.07 7 1 -0.04 -0.06 0.10 0.04 0.12 -0.15 0.09 0.30 -0.31 8 1 0.06 -0.06 0.09 -0.06 0.13 -0.11 -0.18 0.29 -0.29 9 1 0.01 -0.03 0.14 0.00 0.04 -0.18 -0.06 0.08 -0.43 10 6 0.00 0.09 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 11 1 -0.02 -0.41 -0.27 0.03 0.00 -0.01 -0.01 0.05 0.03 12 1 -0.14 -0.47 0.00 0.01 -0.01 0.02 0.02 0.03 0.01 13 1 0.17 -0.46 -0.03 0.01 -0.02 -0.01 -0.03 0.04 0.03 14 6 0.03 0.00 0.01 0.07 0.02 0.04 0.01 0.00 0.00 15 1 -0.16 0.01 -0.07 -0.42 0.05 -0.18 -0.04 0.00 0.01 16 1 -0.09 -0.03 -0.12 -0.29 -0.16 -0.33 -0.01 -0.02 -0.01 17 1 -0.14 -0.05 -0.01 -0.41 -0.22 -0.08 -0.05 -0.01 -0.01 25 26 27 A A A Frequencies -- 1486.7798 1486.8225 1486.9337 Red. masses -- 1.0438 1.0438 1.0437 Frc consts -- 1.3594 1.3596 1.3597 IR Inten -- 0.0004 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.03 -0.01 -0.02 0.00 -0.02 0.01 0.00 0.02 3 1 0.25 0.03 -0.04 0.17 -0.07 0.29 -0.12 0.05 -0.23 4 1 -0.30 -0.17 -0.08 0.00 0.23 0.13 -0.02 -0.19 -0.11 5 1 0.00 -0.37 0.21 0.08 -0.16 -0.11 -0.06 0.10 0.10 6 6 0.02 -0.01 -0.01 0.01 -0.02 -0.01 -0.03 -0.02 -0.01 7 1 -0.13 0.25 0.13 -0.15 0.22 0.17 -0.08 -0.13 0.18 8 1 0.12 -0.04 0.14 0.15 0.04 0.16 0.16 0.36 0.10 9 1 -0.23 0.01 -0.09 -0.15 0.02 -0.13 0.34 0.03 -0.17 10 6 -0.03 0.00 0.02 0.02 0.00 0.02 0.01 0.00 0.02 11 1 0.37 0.11 0.03 -0.24 0.11 0.12 -0.05 0.11 0.09 12 1 -0.08 -0.21 0.00 -0.21 0.10 -0.29 -0.16 0.00 -0.19 13 1 0.11 0.18 -0.33 0.12 -0.15 -0.12 0.11 -0.04 -0.18 14 6 0.01 -0.01 0.00 -0.01 0.02 0.01 0.01 0.02 -0.03 15 1 0.09 -0.02 0.06 -0.10 0.07 -0.23 -0.24 -0.07 0.32 16 1 -0.05 0.13 -0.11 0.12 -0.14 0.21 -0.06 -0.37 0.03 17 1 -0.12 0.11 0.09 0.20 -0.28 -0.20 0.17 0.15 0.05 28 29 30 A A A Frequencies -- 1501.8148 1501.8531 1512.2873 Red. masses -- 1.0344 1.0344 1.1774 Frc consts -- 1.3745 1.3746 1.5865 IR Inten -- 0.0003 0.0006 0.0006 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.02 0.01 0.01 0.02 0.01 -0.05 0.01 0.04 3 1 -0.27 0.02 -0.14 -0.02 0.07 -0.27 0.23 0.05 -0.16 4 1 0.21 -0.03 -0.04 -0.15 -0.28 -0.15 0.24 -0.12 -0.09 5 1 -0.05 0.33 -0.07 -0.08 -0.05 0.21 0.13 -0.09 -0.24 6 6 0.02 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.03 -0.05 7 1 -0.09 0.28 0.04 -0.14 0.07 0.23 -0.07 -0.19 0.21 8 1 0.05 -0.18 0.10 0.20 0.23 0.17 0.12 -0.18 0.18 9 1 -0.34 0.00 -0.03 0.09 0.04 -0.20 0.03 -0.05 0.28 10 6 -0.02 0.00 -0.01 0.01 0.01 -0.02 0.00 -0.06 -0.01 11 1 0.33 -0.04 -0.07 -0.12 -0.16 -0.10 0.01 0.23 0.16 12 1 0.12 -0.17 0.21 0.18 0.10 0.18 0.09 0.28 0.00 13 1 -0.04 0.20 -0.05 -0.15 -0.04 0.31 -0.10 0.26 0.02 14 6 -0.01 0.02 0.00 -0.01 0.00 0.02 0.05 0.02 0.03 15 1 -0.21 0.01 -0.01 0.10 0.08 -0.32 -0.26 0.04 -0.11 16 1 0.06 -0.29 0.17 0.11 0.17 0.10 -0.17 -0.10 -0.21 17 1 0.24 -0.13 -0.12 -0.02 -0.24 -0.14 -0.25 -0.14 -0.04 31 32 33 A A A Frequencies -- 1531.8719 1531.9465 1531.9800 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4629 1.4630 1.4631 IR Inten -- 53.4275 53.4331 53.3901 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.04 -0.02 -0.01 -0.02 -0.04 -0.04 -0.02 0.02 2 6 0.00 0.02 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 3 1 0.32 -0.02 0.12 0.05 -0.07 0.31 -0.07 -0.04 0.14 4 1 -0.26 0.04 0.05 0.09 0.29 0.17 0.15 0.16 0.08 5 1 0.07 -0.38 0.08 0.11 -0.03 -0.21 0.05 0.11 -0.16 6 6 -0.01 0.01 0.01 0.00 -0.02 -0.01 -0.02 0.00 0.00 7 1 0.11 -0.20 -0.10 -0.17 0.11 0.26 0.02 -0.26 0.09 8 1 -0.11 0.03 -0.13 0.21 0.19 0.20 0.04 0.30 -0.04 9 1 0.18 -0.02 0.12 0.02 0.04 -0.24 0.38 0.02 -0.07 10 6 -0.01 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.00 0.01 11 1 0.15 -0.14 -0.11 0.03 -0.16 -0.12 0.38 0.09 0.01 12 1 0.17 -0.07 0.23 0.19 0.03 0.23 -0.03 -0.26 0.06 13 1 -0.11 0.13 0.13 -0.14 0.07 0.23 0.06 0.23 -0.26 14 6 0.00 0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 0.02 15 1 -0.27 0.00 0.02 0.03 -0.06 0.27 0.13 0.07 -0.27 16 1 0.06 -0.34 0.18 -0.13 -0.03 -0.16 0.10 0.21 0.07 17 1 0.29 -0.09 -0.10 -0.06 0.25 0.17 -0.08 -0.19 -0.10 34 35 36 A A A Frequencies -- 3086.3497 3086.3707 3086.4144 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7824 5.7825 5.7827 IR Inten -- 1.0657 1.0661 1.0663 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 0.02 -0.01 0.00 0.01 0.02 -0.01 -0.02 3 1 -0.01 -0.34 -0.07 0.00 -0.12 -0.03 0.00 0.33 0.07 4 1 -0.05 0.19 -0.29 -0.02 0.07 -0.11 0.04 -0.18 0.27 5 1 0.30 0.09 0.16 0.10 0.03 0.05 -0.28 -0.09 -0.16 6 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 -0.03 7 1 0.05 0.02 0.03 0.23 0.07 0.11 0.36 0.11 0.18 8 1 -0.05 0.01 0.04 -0.21 0.06 0.17 -0.32 0.09 0.25 9 1 0.00 -0.05 -0.01 0.00 -0.27 -0.07 0.00 -0.40 -0.10 10 6 0.00 0.03 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 11 1 0.05 -0.23 0.39 -0.01 0.05 -0.08 0.02 -0.10 0.16 12 1 0.34 -0.08 -0.28 -0.07 0.02 0.06 0.15 -0.03 -0.12 13 1 -0.40 -0.10 -0.20 0.07 0.02 0.04 -0.17 -0.04 -0.09 14 6 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.01 0.00 0.00 15 1 0.00 -0.03 -0.01 -0.02 0.47 0.10 0.00 -0.11 -0.02 16 1 -0.03 0.01 0.03 0.36 -0.10 -0.31 -0.08 0.02 0.07 17 1 0.00 0.02 -0.03 0.04 -0.26 0.40 -0.01 0.07 -0.10 37 38 39 A A A Frequencies -- 3094.9416 3187.4806 3187.5104 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8272 6.6373 6.6374 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 -0.01 -0.02 0.00 -0.02 -0.03 0.03 -0.04 3 1 0.00 0.28 0.06 0.00 0.07 0.01 -0.01 -0.15 -0.04 4 1 0.04 -0.16 0.24 0.02 -0.08 0.12 0.06 -0.25 0.38 5 1 -0.25 -0.07 -0.13 0.19 0.06 0.10 0.25 0.08 0.14 6 6 0.00 -0.01 0.02 -0.01 -0.04 -0.02 0.06 0.00 -0.01 7 1 -0.25 -0.08 -0.12 0.21 0.06 0.10 -0.34 -0.11 -0.17 8 1 0.22 -0.06 -0.17 -0.11 0.03 0.08 -0.35 0.10 0.27 9 1 0.00 0.28 0.07 0.00 0.37 0.09 0.01 0.06 0.01 10 6 0.00 0.02 0.01 0.04 -0.01 0.04 -0.02 0.00 0.01 11 1 0.03 -0.15 0.24 -0.04 0.20 -0.34 -0.01 0.03 -0.04 12 1 0.22 -0.05 -0.18 -0.05 0.01 0.05 0.11 -0.02 -0.09 13 1 -0.25 -0.07 -0.13 -0.41 -0.11 -0.20 0.08 0.02 0.04 14 6 -0.02 -0.01 -0.01 -0.02 0.05 0.00 -0.02 -0.02 0.04 15 1 -0.01 0.28 0.06 0.01 -0.45 -0.10 -0.01 0.10 0.03 16 1 0.22 -0.06 -0.18 0.16 -0.04 -0.14 0.23 -0.07 -0.19 17 1 0.03 -0.16 0.24 0.02 -0.13 0.21 -0.04 0.22 -0.34 40 41 42 A A A Frequencies -- 3187.5310 3188.3846 3188.4351 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6375 6.6491 6.6493 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.05 -0.01 0.03 -0.02 0.04 -0.02 -0.04 -0.01 3 1 0.00 0.45 0.10 0.01 0.07 0.02 0.00 0.39 0.08 4 1 -0.02 0.07 -0.12 -0.05 0.21 -0.31 -0.02 0.06 -0.10 5 1 0.27 0.08 0.15 -0.25 -0.08 -0.14 0.24 0.06 0.13 6 6 0.00 0.03 0.02 0.03 -0.03 -0.02 0.04 0.03 0.01 7 1 -0.14 -0.04 -0.07 -0.07 -0.03 -0.04 -0.35 -0.11 -0.17 8 1 0.11 -0.02 -0.08 -0.30 0.08 0.23 -0.09 0.03 0.08 9 1 0.00 -0.29 -0.07 0.00 0.30 0.08 0.01 -0.27 -0.07 10 6 0.04 0.01 -0.04 -0.04 0.01 -0.03 -0.03 -0.01 0.03 11 1 0.04 -0.16 0.27 0.03 -0.15 0.25 -0.04 0.13 -0.22 12 1 -0.36 0.08 0.29 0.06 -0.01 -0.06 0.30 -0.07 -0.24 13 1 -0.13 -0.03 -0.08 0.33 0.09 0.17 0.11 0.03 0.06 14 6 -0.02 0.01 0.03 -0.02 0.04 0.02 0.01 0.02 -0.04 15 1 0.00 -0.16 -0.03 0.01 -0.38 -0.08 0.01 -0.12 -0.03 16 1 0.25 -0.07 -0.21 0.22 -0.05 -0.19 -0.20 0.06 0.17 17 1 -0.02 0.10 -0.14 0.00 -0.04 0.08 0.03 -0.21 0.32 43 44 45 A A A Frequencies -- 3193.4534 3193.4823 3193.5112 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6621 6.6623 6.6624 IR Inten -- 0.7962 0.7959 0.7967 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.00 -0.03 0.03 -0.01 0.04 -0.01 -0.06 0.00 3 1 0.00 0.08 0.01 0.01 0.01 0.01 0.00 0.48 0.10 4 1 0.03 -0.13 0.19 -0.04 0.19 -0.29 -0.04 0.15 -0.24 5 1 0.28 0.09 0.15 -0.26 -0.08 -0.14 0.17 0.04 0.10 6 6 -0.06 0.00 0.01 -0.01 0.02 0.02 -0.01 -0.04 -0.03 7 1 0.36 0.11 0.18 -0.05 -0.01 -0.02 0.23 0.06 0.11 8 1 0.32 -0.09 -0.26 0.16 -0.04 -0.12 -0.13 0.03 0.10 9 1 -0.01 -0.01 0.00 0.00 -0.23 -0.06 0.00 0.43 0.11 10 6 -0.06 0.00 0.00 0.00 -0.01 0.06 -0.01 0.00 0.01 11 1 0.00 -0.05 0.08 -0.05 0.25 -0.41 -0.01 0.05 -0.08 12 1 0.29 -0.06 -0.24 0.25 -0.06 -0.19 0.06 -0.01 -0.05 13 1 0.40 0.11 0.21 -0.15 -0.04 -0.07 0.01 0.01 0.01 14 6 -0.02 0.02 0.02 -0.02 -0.01 0.05 0.01 -0.05 0.01 15 1 0.01 -0.18 -0.04 0.00 -0.04 0.00 -0.01 0.45 0.10 16 1 0.19 -0.05 -0.16 0.31 -0.09 -0.26 -0.10 0.02 0.09 17 1 0.00 0.02 -0.03 -0.04 0.21 -0.32 -0.02 0.16 -0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.82632 390.82957 390.83594 X 0.99990 -0.01020 -0.00951 Y 0.01072 0.99834 0.05655 Z 0.00892 -0.05665 0.99835 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22162 0.22162 0.22161 Rotational constants (GHZ): 4.61776 4.61772 4.61764 Zero-point vibrational energy 430822.5 (Joules/Mol) 102.96905 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 265.15 416.30 417.06 417.72 519.39 (Kelvin) 519.60 655.93 656.03 656.32 1059.07 1352.31 1352.83 1352.87 1549.37 1549.53 1549.73 1703.14 1703.39 1878.63 1878.88 1878.92 2093.31 2093.47 2093.55 2139.14 2139.20 2139.36 2160.77 2160.83 2175.84 2204.02 2204.13 2204.17 4440.56 4440.59 4440.66 4452.93 4586.07 4586.11 4586.14 4587.37 4587.44 4594.66 4594.70 4594.74 Zero-point correction= 0.164092 (Hartree/Particle) Thermal correction to Energy= 0.170733 Thermal correction to Enthalpy= 0.171677 Thermal correction to Gibbs Free Energy= 0.135169 Sum of electronic and zero-point Energies= -214.017181 Sum of electronic and thermal Energies= -214.010540 Sum of electronic and thermal Enthalpies= -214.009595 Sum of electronic and thermal Free Energies= -214.046103 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.136 24.841 76.837 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.359 18.880 12.420 Vibration 1 0.631 1.861 2.284 Vibration 2 0.686 1.694 1.478 Vibration 3 0.686 1.693 1.475 Vibration 4 0.686 1.692 1.472 Vibration 5 0.735 1.553 1.118 Vibration 6 0.735 1.552 1.117 Vibration 7 0.814 1.348 0.778 Vibration 8 0.814 1.348 0.778 Vibration 9 0.814 1.347 0.777 Q Log10(Q) Ln(Q) Total Bot 0.670933D-62 -62.173321 -143.159361 Total V=0 0.201107D+14 13.303428 30.632274 Vib (Bot) 0.305981D-74 -74.514306 -171.575530 Vib (Bot) 1 0.108822D+01 0.036717 0.084543 Vib (Bot) 2 0.661161D+00 -0.179693 -0.413758 Vib (Bot) 3 0.659766D+00 -0.180610 -0.415870 Vib (Bot) 4 0.658555D+00 -0.181408 -0.417708 Vib (Bot) 5 0.507402D+00 -0.294648 -0.678451 Vib (Bot) 6 0.507148D+00 -0.294866 -0.678953 Vib (Bot) 7 0.374349D+00 -0.426724 -0.982568 Vib (Bot) 8 0.374270D+00 -0.426815 -0.982777 Vib (Bot) 9 0.374047D+00 -0.427074 -0.983375 Vib (V=0) 0.917154D+01 0.962442 2.216105 Vib (V=0) 1 0.169759D+01 0.229833 0.529210 Vib (V=0) 2 0.132894D+01 0.123504 0.284378 Vib (V=0) 3 0.132782D+01 0.123140 0.283541 Vib (V=0) 4 0.132686D+01 0.122824 0.282814 Vib (V=0) 5 0.121236D+01 0.083632 0.192569 Vib (V=0) 6 0.121218D+01 0.083567 0.192419 Vib (V=0) 7 0.112461D+01 0.051002 0.117436 Vib (V=0) 8 0.112456D+01 0.050984 0.117394 Vib (V=0) 9 0.112443D+01 0.050932 0.117275 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874640D+05 4.941829 11.378982 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000007500 -0.000001988 -0.000019173 2 6 0.000081649 0.000018226 0.000078396 3 1 -0.000005029 -0.000064999 -0.000018820 4 1 0.000004966 0.000031377 -0.000056122 5 1 -0.000057958 0.000019015 0.000027035 6 6 0.000010366 0.000054230 -0.000084624 7 1 -0.000056433 0.000018064 0.000024137 8 1 0.000052843 0.000013302 0.000046673 9 1 -0.000002334 -0.000064163 -0.000014771 10 6 -0.000004120 -0.000114949 -0.000021386 11 1 0.000008014 0.000035125 -0.000058170 12 1 0.000050970 0.000016944 0.000044687 13 1 -0.000060101 0.000027275 0.000036325 14 6 -0.000089703 0.000031440 0.000046555 15 1 0.000000157 -0.000066510 -0.000016181 16 1 0.000049702 0.000011481 0.000040001 17 1 0.000009511 0.000036128 -0.000054564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114949 RMS 0.000045151 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 --- 0.00130 0.00339 0.00340 0.00341 0.01072 Eigenvalues --- 0.01073 0.01715 0.01715 0.01716 0.05297 Eigenvalues --- 0.06375 0.06377 0.06378 0.06861 0.06862 Eigenvalues --- 0.06865 0.07901 0.07903 0.10819 0.10820 Eigenvalues --- 0.10820 0.11208 0.11209 0.11210 0.13245 Eigenvalues --- 0.13246 0.19577 0.19578 0.19578 0.23928 Eigenvalues --- 0.42111 0.42127 0.42128 0.61867 0.67070 Eigenvalues --- 0.67084 0.67089 0.77855 0.77858 0.77860 Eigenvalues --- 0.90562 0.90573 0.90578 0.94048 0.94050 Angle between quadratic step and forces= 74.71 degrees. Linear search not attempted -- first point. TrRot= 0.000005 -0.000006 -0.000003 -0.000001 -0.000002 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00002 0.00001 0.00000 0.00004 0.00005 0.00002 Y1 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00003 Z1 0.00002 -0.00002 0.00000 -0.00005 -0.00005 -0.00003 X2 2.17132 0.00008 0.00000 0.00008 0.00008 2.17140 Y2 0.52012 0.00002 0.00000 -0.00001 -0.00002 0.52010 Z2 1.77487 0.00008 0.00000 0.00015 0.00016 1.77502 X3 2.19244 -0.00001 0.00000 -0.00053 -0.00052 2.19192 Y3 2.52884 -0.00006 0.00000 -0.00031 -0.00032 2.52852 Z3 2.23253 -0.00002 0.00000 0.00062 0.00063 2.23316 X4 1.91237 0.00000 0.00000 0.00032 0.00031 1.91268 Y4 -0.59207 0.00003 0.00000 -0.00056 -0.00057 -0.59264 Z4 3.48974 -0.00006 0.00000 -0.00039 -0.00039 3.48936 X5 3.93281 -0.00006 0.00000 -0.00002 -0.00001 3.93279 Y5 -0.01141 0.00002 0.00000 0.00077 0.00076 -0.01065 Z5 0.84779 0.00003 0.00000 -0.00006 -0.00005 0.84774 X6 0.33334 0.00001 0.00000 0.00001 0.00002 0.33337 Y6 1.53000 0.00005 0.00000 0.00006 0.00005 1.53005 Z6 -2.38395 -0.00008 0.00000 -0.00014 -0.00014 -2.38409 X7 2.10950 -0.00006 0.00000 -0.00047 -0.00045 2.10905 Y7 0.99220 0.00002 0.00000 -0.00028 -0.00029 0.99191 Z7 -3.27888 0.00002 0.00000 -0.00046 -0.00046 -3.27935 X8 -1.24279 0.00005 0.00000 -0.00024 -0.00022 -1.24301 Y8 1.14065 0.00001 0.00000 0.00050 0.00049 1.14114 Z8 -3.65246 0.00005 0.00000 0.00036 0.00035 -3.65211 X9 0.36729 0.00000 0.00000 0.00053 0.00055 0.36783 Y9 3.53073 -0.00006 0.00000 -0.00017 -0.00018 3.53056 Z9 -1.89330 -0.00001 0.00000 -0.00003 -0.00003 -1.89332 X10 -0.05129 0.00000 0.00000 0.00000 0.00000 -0.05129 Y10 -2.77638 -0.00011 0.00000 -0.00018 -0.00019 -2.77656 Z10 -0.65148 -0.00002 0.00000 0.00000 -0.00001 -0.65149 X11 -0.29178 0.00001 0.00000 -0.00042 -0.00042 -0.29220 Y11 -3.86395 0.00004 0.00000 0.00001 0.00000 -3.86395 Z11 1.08178 -0.00006 0.00000 -0.00018 -0.00018 1.08160 X12 -1.62527 0.00005 0.00000 0.00040 0.00040 -1.62487 Y12 -3.13213 0.00002 0.00000 0.00003 0.00003 -3.13209 Z12 -1.93246 0.00004 0.00000 -0.00023 -0.00024 -1.93270 X13 1.72716 -0.00006 0.00000 0.00008 0.00008 1.72723 Y13 -3.28132 0.00003 0.00000 -0.00005 -0.00006 -3.28138 Z13 -1.56090 0.00004 0.00000 0.00054 0.00055 -1.56036 X14 -2.45336 -0.00009 0.00000 -0.00007 -0.00006 -2.45342 Y14 0.72626 0.00003 0.00000 0.00009 0.00009 0.72635 Z14 1.26054 0.00005 0.00000 0.00002 0.00001 1.26055 X15 -2.39710 0.00000 0.00000 -0.00015 -0.00014 -2.39724 Y15 2.73314 -0.00007 0.00000 0.00003 0.00003 2.73317 Z15 1.72329 -0.00002 0.00000 -0.00059 -0.00059 1.72270 X16 -4.00824 0.00005 0.00000 0.00005 0.00005 -4.00819 Y16 0.34389 0.00001 0.00000 -0.00039 -0.00039 0.34350 Z16 -0.03598 0.00004 0.00000 0.00032 0.00031 -0.03567 X17 -2.67628 0.00001 0.00000 0.00029 0.00029 -2.67599 Y17 -0.38859 0.00004 0.00000 0.00060 0.00060 -0.38799 Z17 2.97877 -0.00005 0.00000 0.00017 0.00016 2.97893 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000757 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-9.608621D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-125|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)|AMM4 16|03-May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connecti vity integral=grid=ultrafine||[NMe4]+ Frequency||1,1|N,-0.000011,0.000 001,0.000013|C,1.149013,0.275235,0.939219|H,1.16019,1.338203,1.181406| H,1.011982,-0.31331,1.846693|H,2.081152,-0.006038,0.448631|C,0.176398, 0.80964,-1.26153|H,1.116298,0.52505,-1.735111|H,-0.657654,0.603604,-1. 932798|H,0.194359,1.868383,-1.001889|C,-0.027144,-1.469195,-0.344748|H ,-0.154403,-2.044715,0.572455|H,-0.860057,-1.65745,-1.022613|H,0.91397 2,-1.736402,-0.825993|C,-1.298263,0.384321,0.667049|H,-1.26849,1.44631 7,0.911928|H,-2.121071,0.181978,-0.019038|H,-1.416227,-0.205631,1.5762 96||Version=EM64W-G09RevD.01|State=1-A|HF=-214.1812723|RMSD=6.409e-009 |RMSF=4.515e-005|ZeroPoint=0.1640916|Thermal=0.1707328|Dipole=0.000007 2,-0.0000015,-0.0000019|DipoleDeriv=-0.3631393,-0.0000121,0.000099,-0. 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"EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 4 minutes 31.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 15:17:32 2018.