Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14324. 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 10-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\hmr17\Work\Y2 Comp Labs\T3 - Inorg Computational Lab\P roject\N(CH3)4+\freq 3\hmr17_tetramethylammonium_freq_3.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------ tetramethylammonium freq ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0. 0. -0.00001 C -1.16076 -0.54259 -0.79787 H -0.99921 -1.60541 -0.97771 H -2.07914 -0.39521 -0.22964 H -1.21808 -0.00775 -1.74586 C -0.21085 1.47229 0.25733 H -1.13673 1.6036 0.81727 H 0.63174 1.85401 0.83383 H -0.27548 1.99192 -0.69861 C 1.2797 -0.19695 -0.77586 H 1.42263 -1.26234 -0.95625 H 1.2032 0.33551 -1.72384 H 2.11088 0.19784 -0.19166 C 0.09192 -0.73275 1.3164 H 0.24357 -1.79404 1.11971 H 0.93261 -0.33412 1.88417 H -0.83595 -0.58401 1.86865 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 -0.000003 0.000000 -0.000014 2 6 0 -1.160761 -0.542592 -0.797869 3 1 0 -0.999209 -1.605410 -0.977713 4 1 0 -2.079142 -0.395206 -0.229640 5 1 0 -1.218081 -0.007746 -1.745856 6 6 0 -0.210851 1.472287 0.257331 7 1 0 -1.136728 1.603597 0.817266 8 1 0 0.631736 1.854011 0.833834 9 1 0 -0.275478 1.991920 -0.698609 10 6 0 1.279695 -0.196950 -0.775861 11 1 0 1.422626 -1.262336 -0.956250 12 1 0 1.203201 0.335509 -1.723838 13 1 0 2.110881 0.197835 -0.191656 14 6 0 0.091915 -0.732747 1.316404 15 1 0 0.243574 -1.794035 1.119713 16 1 0 0.932606 -0.334124 1.884167 17 1 0 -0.835948 -0.584009 1.868646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509416 0.000000 3 H 2.128767 1.089966 0.000000 4 H 2.128787 1.089968 1.786187 0.000000 5 H 2.128788 1.089966 1.786191 1.786187 0.000000 6 C 1.509408 2.464856 3.408674 2.686109 2.686590 7 H 2.128759 2.686143 3.679482 2.445275 3.028636 8 H 2.128792 3.408696 4.231935 3.679513 3.680049 9 H 2.128771 2.686509 3.680009 3.028449 2.446199 10 C 1.509422 2.464909 2.686616 3.408731 2.686182 11 H 2.128791 2.686448 2.446108 3.679980 3.028334 12 H 2.128811 2.686410 3.028940 3.679721 2.445591 13 H 2.128778 3.408719 3.679978 4.231954 3.679645 14 C 1.509412 2.464854 2.686087 2.686573 3.408688 15 H 2.128774 2.686147 2.445258 3.028611 3.679504 16 H 2.128741 3.408660 3.679461 3.680019 4.231908 17 H 2.128793 2.686544 3.028477 2.446218 3.680045 6 7 8 9 10 6 C 0.000000 7 H 1.089962 0.000000 8 H 1.089964 1.786182 0.000000 9 H 1.089962 1.786176 1.786180 0.000000 10 C 2.464866 3.408684 2.686524 2.686202 0.000000 11 H 3.408693 4.231929 3.679881 3.679690 1.089962 12 H 2.686417 3.679745 3.028879 2.445666 1.089965 13 H 2.686309 3.679817 2.445898 3.028275 1.089964 14 C 2.464848 2.686486 2.686186 3.408675 2.464847 15 H 3.408675 3.679757 3.679760 4.231922 2.686527 16 H 2.686487 3.029057 2.445743 3.679766 2.686082 17 H 2.686156 2.445708 3.028015 3.679719 3.408691 11 12 13 14 15 11 H 0.000000 12 H 1.786182 0.000000 13 H 1.786169 1.786174 0.000000 14 C 2.686301 3.408695 2.686345 0.000000 15 H 2.445913 3.679895 3.028873 1.089963 0.000000 16 H 3.028146 3.679583 2.445476 1.089962 1.786196 17 H 3.679853 4.231972 3.679664 1.089965 1.786178 16 17 16 H 0.000000 17 H 1.786188 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 -0.000003 0.000000 -0.000014 2 6 0 -1.160688 -0.535076 -0.803035 3 1 0 -0.999528 -1.596349 -0.992116 4 1 0 -2.079225 -0.392269 -0.233889 5 1 0 -1.217408 0.008075 -1.746324 6 6 0 -0.210311 1.470070 0.270132 7 1 0 -1.136347 1.596877 0.830840 8 1 0 0.632219 1.846362 0.850279 9 1 0 -0.274342 1.998081 -0.681246 10 6 0 1.279910 -0.190709 -0.777065 11 1 0 1.422447 -1.254537 -0.966721 12 1 0 1.204014 0.350063 -1.720372 13 1 0 2.111041 0.198581 -0.189107 14 6 0 0.091086 -0.744286 1.309973 15 1 0 0.242360 -1.803877 1.104054 16 1 0 0.931731 -0.351018 1.881527 17 1 0 -0.836926 -0.599982 1.863140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177806 4.6176757 4.6176380 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 213.1013910937 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181270555 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=43403637. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.43D-15 1.85D-09 XBig12= 2.57D+01 1.61D+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= 7.42D-01 1.88D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 8.71D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.99D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.16D-06. 9 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.40D-13 1.30D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 2.31D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 267 with 54 vectors. Isotropic polarizability for W= 0.000000 47.60 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 -- -14.64879 -10.41429 -10.41429 -10.41429 -10.41427 Alpha occ. eigenvalues -- -1.19646 -0.92561 -0.92561 -0.92560 -0.80752 Alpha occ. eigenvalues -- -0.69900 -0.69900 -0.69900 -0.62252 -0.62252 Alpha occ. eigenvalues -- -0.58040 -0.58040 -0.58039 -0.57937 -0.57937 Alpha occ. eigenvalues -- -0.57936 Alpha virt. eigenvalues -- -0.13299 -0.06860 -0.06658 -0.06658 -0.06658 Alpha virt. eigenvalues -- -0.02628 -0.02628 -0.02627 -0.01155 -0.01155 Alpha virt. eigenvalues -- -0.00423 -0.00422 -0.00422 0.03893 0.03893 Alpha virt. eigenvalues -- 0.03894 0.29162 0.29162 0.29163 0.29673 Alpha virt. eigenvalues -- 0.29675 0.37133 0.44845 0.44846 0.44846 Alpha virt. eigenvalues -- 0.54830 0.54831 0.54832 0.62481 0.62482 Alpha virt. eigenvalues -- 0.62482 0.67853 0.67854 0.67855 0.67986 Alpha virt. eigenvalues -- 0.73008 0.73124 0.73125 0.73126 0.73835 Alpha virt. eigenvalues -- 0.73835 0.77930 0.77931 0.77931 1.03589 Alpha virt. eigenvalues -- 1.03589 1.27497 1.27502 1.27503 1.30281 Alpha virt. eigenvalues -- 1.30281 1.30282 1.58828 1.61881 1.61881 Alpha virt. eigenvalues -- 1.61882 1.63905 1.63906 1.69278 1.69280 Alpha virt. eigenvalues -- 1.69282 1.82238 1.82238 1.82238 1.83666 Alpha virt. eigenvalues -- 1.86884 1.86885 1.86886 1.90597 1.91347 Alpha virt. eigenvalues -- 1.91348 1.91348 1.92386 1.92387 2.10507 Alpha virt. eigenvalues -- 2.10508 2.10508 2.21835 2.21836 2.21837 Alpha virt. eigenvalues -- 2.40745 2.40746 2.44154 2.44155 2.44155 Alpha virt. eigenvalues -- 2.47266 2.47868 2.47869 2.47871 2.66448 Alpha virt. eigenvalues -- 2.66449 2.66449 2.71302 2.71303 2.75314 Alpha virt. eigenvalues -- 2.75315 2.75315 2.96040 3.03810 3.03811 Alpha virt. eigenvalues -- 3.03811 3.20560 3.20561 3.20561 3.23363 Alpha virt. eigenvalues -- 3.23364 3.23365 3.32490 3.32491 3.96327 Alpha virt. eigenvalues -- 4.31134 4.33179 4.33180 4.33182 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64879 -10.41429 -10.41429 -10.41429 -10.41427 1 1 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 2 2S 0.03465 0.00002 0.00004 -0.00002 0.00049 3 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 5 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 6 3S 0.00362 0.00005 0.00008 -0.00005 0.00109 7 3PX 0.00000 0.00066 -0.00017 -0.00007 -0.00002 8 3PY 0.00000 0.00003 -0.00016 0.00066 0.00004 9 3PZ 0.00000 -0.00018 -0.00064 -0.00015 0.00005 10 4XX -0.00835 -0.00013 -0.00028 0.00007 -0.00022 11 4YY -0.00835 0.00008 0.00014 -0.00026 -0.00027 12 4ZZ -0.00835 0.00002 0.00008 0.00022 -0.00024 13 4XY 0.00000 0.00011 -0.00011 0.00006 0.00001 14 4XZ 0.00000 0.00030 -0.00007 0.00004 -0.00001 15 4YZ 0.00000 0.00000 -0.00018 -0.00019 0.00000 16 2 C 1S 0.00000 -0.50890 0.69908 -0.15465 0.46305 17 2S -0.00003 -0.02580 0.03534 -0.00779 0.02266 18 2PX 0.00021 -0.00044 0.00044 -0.00007 0.00027 19 2PY 0.00010 -0.00014 0.00022 -0.00019 0.00011 20 2PZ 0.00014 -0.00016 0.00042 -0.00003 0.00017 21 3S -0.00017 0.00902 -0.01197 0.00255 -0.00496 22 3PX -0.00005 0.00156 -0.00041 -0.00016 0.00019 23 3PY -0.00002 0.00009 -0.00037 0.00153 0.00021 24 3PZ -0.00004 -0.00038 -0.00149 -0.00034 0.00028 25 4XX 0.00017 0.00462 -0.00616 0.00135 -0.00428 26 4YY 0.00004 0.00443 -0.00617 0.00146 -0.00427 27 4ZZ 0.00009 0.00443 -0.00625 0.00131 -0.00427 28 4XY 0.00008 0.00004 -0.00003 0.00006 0.00001 29 4XZ 0.00012 0.00001 -0.00011 -0.00002 0.00001 30 4YZ 0.00006 0.00001 -0.00003 0.00008 0.00001 31 3 H 1S -0.00002 -0.00008 -0.00001 0.00015 -0.00014 32 2S -0.00004 -0.00164 0.00172 0.00037 0.00105 33 3PX -0.00003 -0.00010 0.00004 -0.00001 0.00000 34 3PY -0.00003 0.00007 -0.00013 0.00002 -0.00006 35 3PZ -0.00003 0.00005 0.00006 0.00004 -0.00002 36 4 H 1S -0.00002 0.00011 0.00010 -0.00002 -0.00017 37 2S -0.00004 -0.00069 0.00229 -0.00052 0.00092 38 3PX -0.00005 0.00007 -0.00005 0.00003 -0.00006 39 3PY -0.00001 -0.00003 0.00003 -0.00010 0.00000 40 3PZ -0.00002 -0.00007 0.00013 0.00002 0.00002 41 5 H 1S -0.00002 -0.00009 -0.00008 -0.00012 -0.00015 42 2S -0.00004 -0.00168 0.00140 -0.00102 0.00100 43 3PX -0.00004 -0.00009 0.00001 0.00001 -0.00001 44 3PY -0.00001 -0.00003 0.00012 -0.00007 0.00001 45 3PZ -0.00004 0.00009 -0.00008 -0.00002 -0.00006 46 6 C 1S 0.00000 -0.09726 -0.27212 0.76747 0.55991 47 2S -0.00003 -0.00496 -0.01384 0.03890 0.02756 48 2PX 0.00004 -0.00016 0.00001 0.00009 0.00006 49 2PY -0.00026 0.00006 0.00023 -0.00070 -0.00042 50 2PZ -0.00005 0.00005 0.00018 -0.00007 -0.00009 51 3S -0.00017 0.00184 0.00497 -0.01354 -0.00665 52 3PX -0.00001 0.00152 -0.00038 -0.00017 0.00000 53 3PY 0.00006 0.00005 -0.00041 0.00160 -0.00020 54 3PZ 0.00001 -0.00041 -0.00149 -0.00033 0.00006 55 4XX 0.00002 0.00088 0.00240 -0.00670 -0.00513 56 4YY 0.00026 0.00083 0.00241 -0.00690 -0.00513 57 4ZZ 0.00002 0.00084 0.00237 -0.00672 -0.00513 58 4XY -0.00004 -0.00011 0.00003 0.00003 0.00000 59 4XZ -0.00001 -0.00007 0.00000 0.00000 0.00000 60 4YZ 0.00005 0.00003 0.00013 0.00001 -0.00001 61 7 H 1S -0.00002 0.00015 0.00001 0.00006 -0.00016 62 2S -0.00004 0.00052 -0.00056 0.00219 0.00120 63 3PX -0.00002 0.00001 0.00010 -0.00011 -0.00007 64 3PY 0.00005 -0.00001 0.00001 -0.00007 0.00002 65 3PZ 0.00002 -0.00004 0.00006 0.00010 0.00004 66 8 H 1S -0.00002 -0.00012 0.00009 0.00005 -0.00015 67 2S -0.00004 -0.00084 -0.00016 0.00214 0.00123 68 3PX 0.00001 -0.00006 -0.00008 0.00012 0.00006 69 3PY 0.00005 0.00001 -0.00002 -0.00004 0.00003 70 3PZ 0.00002 0.00005 0.00003 0.00010 0.00004 71 9 H 1S -0.00002 -0.00005 -0.00016 -0.00004 -0.00014 72 2S -0.00004 -0.00047 -0.00145 0.00169 0.00129 73 3PX -0.00001 -0.00010 0.00003 0.00000 0.00000 74 3PY 0.00005 -0.00001 0.00003 0.00001 0.00004 75 3PZ -0.00001 0.00002 0.00006 -0.00016 -0.00006 76 10 C 1S 0.00000 0.83545 0.29669 -0.10610 0.43447 77 2S -0.00003 0.04227 0.01496 -0.00533 0.02121 78 2PX -0.00023 -0.00067 -0.00015 0.00008 -0.00027 79 2PY 0.00003 0.00007 0.00006 -0.00016 0.00003 80 2PZ 0.00014 0.00036 0.00026 -0.00001 0.00016 81 3S -0.00017 -0.01443 -0.00495 0.00170 -0.00446 82 3PX 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0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00001 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 2.05256 107 2S -0.01294 0.31570 108 2PX 0.00000 0.00000 0.43790 109 2PY 0.00000 0.00000 0.00000 0.40509 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.33523 111 3S -0.03272 0.23332 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.11429 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.09838 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.06450 115 4XX -0.00111 -0.00548 0.00000 0.00000 0.00000 116 4YY -0.00111 -0.00561 0.00000 0.00000 0.00000 117 4ZZ -0.00111 -0.00587 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 0.03124 0.00193 0.09417 0.00442 122 2S -0.00100 0.01456 0.00101 0.04951 0.00240 123 3PX -0.00001 0.00006 0.00103 0.00015 0.00000 124 3PY -0.00024 0.00288 0.00015 0.00264 0.00018 125 3PZ -0.00001 0.00014 0.00000 -0.00001 0.00067 126 16 H 1S -0.00191 0.03124 0.06049 0.01413 0.02589 127 2S -0.00100 0.01456 0.03190 0.00752 0.01349 128 3PX -0.00016 0.00186 0.00021 0.00061 0.00124 129 3PY -0.00004 0.00044 0.00048 0.00044 0.00009 130 3PZ -0.00006 0.00079 0.00154 0.00021 0.00001 131 17 H 1S -0.00191 0.03123 0.07423 0.00210 0.02419 132 2S -0.00100 0.01455 0.03919 0.00113 0.01260 133 3PX -0.00020 0.00228 0.00069 0.00011 0.00132 134 3PY -0.00001 0.00007 0.00006 0.00095 -0.00003 135 3PZ -0.00006 0.00073 0.00169 0.00000 0.00002 111 112 113 114 115 111 3S 0.29835 112 3PX 0.00000 0.09322 113 3PY 0.00000 0.00000 0.07721 114 3PZ 0.00000 0.00000 0.00000 0.04312 115 4XX -0.00256 0.00000 0.00000 0.00000 0.00132 116 4YY -0.00380 0.00000 0.00000 0.00000 -0.00012 117 4ZZ -0.00642 0.00000 0.00000 0.00000 -0.00005 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 0.04381 0.00118 0.05698 0.00402 -0.00120 122 2S 0.02312 0.00098 0.04742 0.00325 -0.00213 123 3PX 0.00003 0.00067 0.00003 0.00000 0.00000 124 3PY 0.00161 0.00003 0.00012 0.00006 -0.00006 125 3PZ 0.00010 0.00000 -0.00002 0.00032 0.00000 126 16 H 1S 0.04381 0.03847 0.01035 0.01335 0.00096 127 2S 0.02312 0.03189 0.00849 0.01127 0.00142 128 3PX 0.00107 -0.00003 0.00016 0.00023 0.00002 129 3PY 0.00027 0.00011 0.00035 -0.00001 -0.00003 130 3PZ 0.00040 0.00035 0.00004 0.00001 -0.00005 131 17 H 1S 0.04382 0.04799 0.00182 0.01236 0.00226 132 2S 0.02313 0.03973 0.00147 0.01044 0.00241 133 3PX 0.00132 -0.00003 0.00004 0.00023 0.00002 134 3PY 0.00005 0.00001 0.00057 -0.00001 -0.00001 135 3PZ 0.00037 0.00038 0.00000 0.00003 -0.00003 116 117 118 119 120 116 4YY 0.00145 117 4ZZ -0.00005 0.00153 118 4XY 0.00000 0.00000 0.00044 119 4XZ 0.00000 0.00000 0.00000 0.00108 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00125 121 15 H 1S 0.00415 -0.00108 0.00026 0.00001 0.00063 122 2S 0.00378 -0.00192 0.00005 0.00000 0.00011 123 3PX 0.00000 0.00000 -0.00005 -0.00002 0.00000 124 3PY 0.00005 -0.00005 0.00001 0.00000 0.00002 125 3PZ -0.00002 0.00001 0.00000 0.00000 -0.00005 126 16 H 1S -0.00104 -0.00106 0.00127 0.00215 0.00050 127 2S -0.00141 -0.00086 0.00022 0.00041 0.00009 128 3PX -0.00007 -0.00006 0.00002 0.00001 0.00002 129 3PY -0.00001 -0.00003 0.00000 0.00001 -0.00002 130 3PZ -0.00001 0.00000 0.00003 0.00001 0.00000 131 17 H 1S -0.00115 -0.00111 0.00025 0.00246 0.00007 132 2S -0.00209 -0.00096 0.00004 0.00047 0.00001 133 3PX -0.00005 -0.00009 0.00000 0.00003 0.00001 134 3PY -0.00001 -0.00001 -0.00003 0.00001 -0.00002 135 3PZ -0.00001 0.00000 0.00001 0.00000 0.00000 121 122 123 124 125 121 15 H 1S 0.21397 122 2S 0.09194 0.10130 123 3PX 0.00000 0.00000 0.00014 124 3PY 0.00000 0.00000 0.00000 0.00049 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 126 16 H 1S -0.00040 -0.00527 0.00003 0.00004 0.00002 127 2S -0.00527 -0.01262 0.00011 -0.00001 0.00007 128 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000 129 3PY 0.00008 0.00024 0.00000 0.00000 0.00000 130 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 131 17 H 1S -0.00040 -0.00527 0.00005 0.00001 0.00002 132 2S -0.00527 -0.01263 0.00017 -0.00006 0.00006 133 3PX 0.00001 -0.00004 0.00000 0.00000 0.00000 134 3PY 0.00006 0.00022 0.00000 0.00000 0.00000 135 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 16 H 1S 0.21397 127 2S 0.09194 0.10129 128 3PX 0.00000 0.00000 0.00034 129 3PY 0.00000 0.00000 0.00000 0.00015 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 131 17 H 1S -0.00040 -0.00527 0.00009 0.00000 0.00000 132 2S -0.00527 -0.01263 0.00019 -0.00001 0.00000 133 3PX 0.00008 0.00015 0.00001 0.00000 0.00000 134 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.21396 132 2S 0.09195 0.10131 133 3PX 0.00000 0.00000 0.00038 134 3PY 0.00000 0.00000 0.00000 0.00012 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 Gross orbital populations: 1 1 1 N 1S 1.99176 2 2S 0.77962 3 2PX 0.82472 4 2PY 0.82473 5 2PZ 0.82471 6 3S 0.88668 7 3PX 0.41421 8 3PY 0.41423 9 3PZ 0.41427 10 4XX -0.00295 11 4YY -0.00240 12 4ZZ -0.00369 13 4XY 0.00901 14 4XZ 0.01159 15 4YZ 0.01051 16 2 C 1S 1.99207 17 2S 0.69483 18 2PX 0.64355 19 2PY 0.74010 20 2PZ 0.70747 21 3S 0.60763 22 3PX 0.20771 23 3PY 0.32035 24 3PZ 0.28227 25 4XX -0.00629 26 4YY -0.00740 27 4ZZ -0.00948 28 4XY 0.00480 29 4XZ 0.01122 30 4YZ 0.00674 31 3 H 1S 0.52585 32 2S 0.28066 33 3PX 0.00172 34 3PY 0.00784 35 3PZ 0.00231 36 4 H 1S 0.52585 37 2S 0.28066 38 3PX 0.00647 39 3PY 0.00221 40 3PZ 0.00319 41 5 H 1S 0.52585 42 2S 0.28067 43 3PX 0.00180 44 3PY 0.00333 45 3PZ 0.00674 46 6 C 1S 1.99207 47 2S 0.69482 48 2PX 0.76214 49 2PY 0.56948 50 2PZ 0.75952 51 3S 0.60765 52 3PX 0.34605 53 3PY 0.12130 54 3PZ 0.34301 55 4XX -0.00867 56 4YY -0.00205 57 4ZZ -0.01015 58 4XY 0.00476 59 4XZ 0.00781 60 4YZ 0.00789 61 7 H 1S 0.52585 62 2S 0.28065 63 3PX 0.00641 64 3PY 0.00162 65 3PZ 0.00384 66 8 H 1S 0.52585 67 2S 0.28065 68 3PX 0.00544 69 3PY 0.00248 70 3PZ 0.00395 71 9 H 1S 0.52585 72 2S 0.28066 73 3PX 0.00230 74 3PY 0.00329 75 3PZ 0.00628 76 10 C 1S 1.99207 77 2S 0.69480 78 2PX 0.61707 79 2PY 0.76285 80 2PZ 0.71121 81 3S 0.60772 82 3PX 0.17683 83 3PY 0.34692 84 3PZ 0.28670 85 4XX -0.00532 86 4YY -0.00760 87 4ZZ -0.00955 88 4XY 0.00421 89 4XZ 0.01169 90 4YZ 0.00616 91 11 H 1S 0.52584 92 2S 0.28063 93 3PX 0.00185 94 3PY 0.00769 95 3PZ 0.00232 96 12 H 1S 0.52584 97 2S 0.28063 98 3PX 0.00157 99 3PY 0.00356 100 3PZ 0.00674 101 13 H 1S 0.52584 102 2S 0.28063 103 3PX 0.00564 104 3PY 0.00293 105 3PZ 0.00330 106 14 C 1S 1.99207 107 2S 0.69483 108 2PX 0.76541 109 2PY 0.71574 110 2PZ 0.60999 111 3S 0.60765 112 3PX 0.34987 113 3PY 0.29195 114 3PZ 0.16853 115 4XX -0.00869 116 4YY -0.00705 117 4ZZ -0.00651 118 4XY 0.00308 119 4XZ 0.00931 120 4YZ 0.00947 121 15 H 1S 0.52585 122 2S 0.28066 123 3PX 0.00241 124 3PY 0.00788 125 3PZ 0.00158 126 16 H 1S 0.52585 127 2S 0.28066 128 3PX 0.00563 129 3PY 0.00256 130 3PZ 0.00367 131 17 H 1S 0.52585 132 2S 0.28065 133 3PX 0.00623 134 3PY 0.00208 135 3PZ 0.00356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780160 0.240724 -0.028841 -0.028838 -0.028840 0.240725 2 C 0.240724 4.928474 0.390156 0.390157 0.390155 -0.045911 3 H -0.028841 0.390156 0.499883 -0.023043 -0.023044 0.003863 4 H -0.028838 0.390157 -0.023043 0.499889 -0.023047 -0.002992 5 H -0.028840 0.390155 -0.023044 -0.023047 0.499896 -0.002988 6 C 0.240725 -0.045911 0.003863 -0.002992 -0.002988 4.928536 7 H -0.028842 -0.002992 0.000011 0.003158 -0.000389 0.390154 8 H -0.028840 0.003863 -0.000193 0.000011 0.000010 0.390156 9 H -0.028842 -0.002986 0.000010 -0.000389 0.003153 0.390155 10 C 0.240751 -0.045920 -0.002988 0.003863 -0.002989 -0.045923 11 H -0.028847 -0.002986 0.003153 0.000010 -0.000390 0.003863 12 H -0.028831 -0.002991 -0.000389 0.000010 0.003157 -0.002991 13 H -0.028843 0.003863 0.000010 -0.000192 0.000011 -0.002988 14 C 0.240721 -0.045903 -0.002993 -0.002988 0.003863 -0.045911 15 H -0.028840 -0.002990 0.003157 -0.000389 0.000011 0.003863 16 H -0.028837 0.003863 0.000011 0.000010 -0.000193 -0.002991 17 H -0.028851 -0.002987 -0.000389 0.003152 0.000010 -0.002988 7 8 9 10 11 12 1 N -0.028842 -0.028840 -0.028842 0.240751 -0.028847 -0.028831 2 C -0.002992 0.003863 -0.002986 -0.045920 -0.002986 -0.002991 3 H 0.000011 -0.000193 0.000010 -0.002988 0.003153 -0.000389 4 H 0.003158 0.000011 -0.000389 0.003863 0.000010 0.000010 5 H -0.000389 0.000010 0.003153 -0.002989 -0.000390 0.003157 6 C 0.390154 0.390156 0.390155 -0.045923 0.003863 -0.002991 7 H 0.499881 -0.023042 -0.023045 0.003863 -0.000193 0.000010 8 H -0.023042 0.499866 -0.023042 -0.002989 0.000010 -0.000389 9 H -0.023045 -0.023042 0.499881 -0.002989 0.000011 0.003156 10 C 0.003863 -0.002989 -0.002989 4.928686 0.390155 0.390151 11 H -0.000193 0.000010 0.000011 0.390155 0.499840 -0.023035 12 H 0.000010 -0.000389 0.003156 0.390151 -0.023035 0.499820 13 H 0.000010 0.003155 -0.000390 0.390151 -0.023045 -0.023034 14 C -0.002992 -0.002989 0.003863 -0.045928 -0.002988 0.003863 15 H 0.000010 0.000011 -0.000193 -0.002990 0.003156 0.000010 16 H -0.000389 0.003155 0.000010 -0.002991 -0.000390 0.000011 17 H 0.003155 -0.000390 0.000011 0.003864 0.000010 -0.000192 13 14 15 16 17 1 N -0.028843 0.240721 -0.028840 -0.028837 -0.028851 2 C 0.003863 -0.045903 -0.002990 0.003863 -0.002987 3 H 0.000010 -0.002993 0.003157 0.000011 -0.000389 4 H -0.000192 -0.002988 -0.000389 0.000010 0.003152 5 H 0.000011 0.003863 0.000011 -0.000193 0.000010 6 C -0.002988 -0.045911 0.003863 -0.002991 -0.002988 7 H 0.000010 -0.002992 0.000010 -0.000389 0.003155 8 H 0.003155 -0.002989 0.000011 0.003155 -0.000390 9 H -0.000390 0.003863 -0.000193 0.000010 0.000011 10 C 0.390151 -0.045928 -0.002990 -0.002991 0.003864 11 H -0.023045 -0.002988 0.003156 -0.000390 0.000010 12 H -0.023034 0.003863 0.000010 0.000011 -0.000192 13 H 0.499845 -0.002989 -0.000389 0.003157 0.000010 14 C -0.002989 4.928533 0.390159 0.390158 0.390151 15 H -0.000389 0.390159 0.499880 -0.023037 -0.023049 16 H 0.003157 0.390158 -0.023037 0.499871 -0.023042 17 H 0.000010 0.390151 -0.023049 -0.023042 0.499883 Mulliken charges: 1 1 N -0.396990 2 C -0.195587 3 H 0.181624 4 H 0.181619 5 H 0.181612 6 C -0.195633 7 H 0.181629 8 H 0.181636 9 H 0.181626 10 C -0.195778 11 H 0.181662 12 H 0.181664 13 H 0.181658 14 C -0.195629 15 H 0.181620 16 H 0.181622 17 H 0.181642 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.396990 2 C 0.349268 6 C 0.349259 10 C 0.349207 14 C 0.349256 APT charges: 1 1 N -0.362653 2 C 0.190676 3 H 0.049989 4 H 0.049976 5 H 0.049982 6 C 0.190705 7 H 0.049916 8 H 0.049985 9 H 0.050017 10 C 0.190766 11 H 0.050009 12 H 0.049948 13 H 0.050013 14 C 0.190711 15 H 0.049958 16 H 0.050006 17 H 0.049994 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.362653 2 C 0.340624 6 C 0.340623 10 C 0.340736 14 C 0.340669 Electronic spatial extent (au): = 447.0888 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0000 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8364 YY= -25.8369 ZZ= -25.8370 XY= 0.0001 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0003 YY= -0.0001 ZZ= -0.0002 XY= 0.0001 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1965 YYY= 0.9719 ZZZ= 0.4769 XYY= -0.2581 XXY= -0.3633 XXZ= -0.8715 XZZ= 0.0632 YZZ= -0.6083 YYZ= 0.3934 XYZ= -0.1807 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.9724 YYYY= -169.6417 ZZZZ= -175.1550 XXXY= 1.7485 XXXZ= -1.5549 YYYX= -2.2227 YYYZ= 1.8507 ZZZX= 0.8320 ZZZY= -5.2991 XXYY= -61.2843 XXZZ= -55.7678 YYZZ= -58.0929 XXYZ= 3.4486 YYXZ= 0.7205 ZZXY= 0.4748 N-N= 2.131013910937D+02 E-N=-9.116653044036D+02 KE= 2.120153525853D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648792 21.960530 2 O -10.414291 15.884853 3 O -10.414290 15.884840 4 O -10.414288 15.884852 5 O -10.414271 15.880968 6 O -1.196465 1.779434 7 O -0.925612 1.425143 8 O -0.925606 1.425151 9 O -0.925603 1.425157 10 O -0.807521 1.477641 11 O -0.699003 1.209857 12 O -0.699002 1.209874 13 O -0.698997 1.209882 14 O -0.622520 1.005322 15 O -0.622516 1.005330 16 O -0.580397 1.123648 17 O -0.580396 1.123650 18 O -0.580394 1.123653 19 O -0.579369 1.322622 20 O -0.579366 1.322634 21 O -0.579364 1.322636 22 V -0.132993 1.098023 23 V -0.068602 1.893498 24 V -0.066583 1.237444 25 V -0.066581 1.237561 26 V -0.066577 1.237487 27 V -0.026279 1.422650 28 V -0.026277 1.422729 29 V -0.026275 1.422710 30 V -0.011555 0.925461 31 V -0.011551 0.925480 32 V -0.004226 1.250132 33 V -0.004221 1.250123 34 V -0.004218 1.250217 35 V 0.038933 1.082238 36 V 0.038933 1.082240 37 V 0.038939 1.082246 38 V 0.291617 1.860577 39 V 0.291621 1.860614 40 V 0.291632 1.860637 41 V 0.296735 1.612059 42 V 0.296746 1.612043 43 V 0.371329 2.562072 44 V 0.448454 1.799328 45 V 0.448457 1.799326 46 V 0.448465 1.799309 47 V 0.548299 2.690405 48 V 0.548309 2.690401 49 V 0.548318 2.690361 50 V 0.624815 2.183718 51 V 0.624821 2.183835 52 V 0.624824 2.183856 53 V 0.678532 2.039942 54 V 0.678539 2.040025 55 V 0.678545 2.039865 56 V 0.679864 2.464767 57 V 0.730081 2.009221 58 V 0.731244 2.542747 59 V 0.731246 2.542746 60 V 0.731264 2.542724 61 V 0.738352 2.409860 62 V 0.738353 2.409856 63 V 0.779305 2.515514 64 V 0.779310 2.515507 65 V 0.779313 2.515500 66 V 1.035888 2.366886 67 V 1.035894 2.366897 68 V 1.274967 2.475958 69 V 1.275018 2.475967 70 V 1.275028 2.475960 71 V 1.302810 2.559949 72 V 1.302813 2.559951 73 V 1.302821 2.559953 74 V 1.588278 3.270608 75 V 1.618810 3.118144 76 V 1.618811 3.117991 77 V 1.618816 3.118116 78 V 1.639049 2.948593 79 V 1.639063 2.948599 80 V 1.692781 3.373039 81 V 1.692800 3.373061 82 V 1.692823 3.373181 83 V 1.822377 2.892318 84 V 1.822382 2.892313 85 V 1.822384 2.892306 86 V 1.836662 2.834397 87 V 1.868839 3.234950 88 V 1.868852 3.234967 89 V 1.868861 3.234987 90 V 1.905973 3.698919 91 V 1.913471 3.203164 92 V 1.913476 3.203163 93 V 1.913482 3.203166 94 V 1.923857 3.139009 95 V 1.923868 3.139016 96 V 2.105070 3.465892 97 V 2.105078 3.465902 98 V 2.105082 3.465899 99 V 2.218349 3.347565 100 V 2.218356 3.347577 101 V 2.218370 3.347590 102 V 2.407449 3.680157 103 V 2.407459 3.680174 104 V 2.441538 3.628694 105 V 2.441547 3.628680 106 V 2.441552 3.628648 107 V 2.472656 3.569099 108 V 2.478683 3.769102 109 V 2.478689 3.769055 110 V 2.478706 3.769061 111 V 2.664483 3.788935 112 V 2.664486 3.788940 113 V 2.664492 3.788942 114 V 2.713019 4.020940 115 V 2.713029 4.020959 116 V 2.753141 4.202026 117 V 2.753146 4.202048 118 V 2.753154 4.202053 119 V 2.960397 4.910285 120 V 3.038102 4.952340 121 V 3.038111 4.952356 122 V 3.038115 4.952363 123 V 3.205605 5.057747 124 V 3.205608 5.057747 125 V 3.205611 5.057753 126 V 3.233634 5.100116 127 V 3.233642 5.100119 128 V 3.233647 5.100116 129 V 3.324900 5.148220 130 V 3.324909 5.148218 131 V 3.963272 10.541340 132 V 4.311340 10.095533 133 V 4.331795 10.115457 134 V 4.331802 10.115457 135 V 4.331823 10.115446 Total kinetic energy from orbitals= 2.120153525853D+02 Exact polarizability: 47.602 0.000 47.601 0.000 0.000 47.601 Approx polarizability: 63.517 0.000 63.517 0.000 0.000 63.516 ******************************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: tetramethylammonium freq Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99950 -14.47975 2 N 1 S Val( 2S) 1.25379 -0.81908 3 N 1 S Ryd( 3S) 0.00062 1.57286 4 N 1 S Ryd( 4S) 0.00000 3.84422 5 N 1 px Val( 2p) 1.34526 -0.49706 6 N 1 px Ryd( 3p) 0.00024 0.77531 7 N 1 py Val( 2p) 1.34527 -0.49706 8 N 1 py Ryd( 3p) 0.00024 0.77528 9 N 1 pz Val( 2p) 1.34527 -0.49707 10 N 1 pz Ryd( 3p) 0.00024 0.77526 11 N 1 dxy Ryd( 3d) 0.00078 1.81415 12 N 1 dxz Ryd( 3d) 0.00099 2.06119 13 N 1 dyz Ryd( 3d) 0.00090 1.95709 14 N 1 dx2y2 Ryd( 3d) 0.00103 2.10620 15 N 1 dz2 Ryd( 3d) 0.00086 1.91119 16 C 2 S Cor( 1S) 1.99947 -10.29156 17 C 2 S Val( 2S) 1.11505 -0.47624 18 C 2 S Ryd( 3S) 0.00132 1.10850 19 C 2 S Ryd( 4S) 0.00001 4.13166 20 C 2 px Val( 2p) 0.98680 -0.27813 21 C 2 px Ryd( 3p) 0.00318 0.44960 22 C 2 py Val( 2p) 1.22379 -0.29649 23 C 2 py Ryd( 3p) 0.00309 0.50878 24 C 2 pz Val( 2p) 1.14370 -0.29028 25 C 2 pz Ryd( 3p) 0.00312 0.48879 26 C 2 dxy Ryd( 3d) 0.00049 1.92496 27 C 2 dxz Ryd( 3d) 0.00110 2.14174 28 C 2 dyz Ryd( 3d) 0.00068 2.11067 29 C 2 dx2y2 Ryd( 3d) 0.00097 2.25509 30 C 2 dz2 Ryd( 3d) 0.00053 2.07232 31 H 3 S Val( 1S) 0.72998 -0.09179 32 H 3 S Ryd( 2S) 0.00050 0.47448 33 H 3 px Ryd( 2p) 0.00005 2.13286 34 H 3 py Ryd( 2p) 0.00038 2.79837 35 H 3 pz Ryd( 2p) 0.00007 2.17204 36 H 4 S Val( 1S) 0.72998 -0.09179 37 H 4 S Ryd( 2S) 0.00050 0.47447 38 H 4 px Ryd( 2p) 0.00034 2.61935 39 H 4 py Ryd( 2p) 0.00006 2.16965 40 H 4 pz Ryd( 2p) 0.00011 2.31428 41 H 5 S Val( 1S) 0.72998 -0.09179 42 H 5 S Ryd( 2S) 0.00050 0.47446 43 H 5 px Ryd( 2p) 0.00006 2.12730 44 H 5 py Ryd( 2p) 0.00011 2.31539 45 H 5 pz Ryd( 2p) 0.00033 2.66059 46 C 6 S Cor( 1S) 1.99947 -10.29156 47 C 6 S Val( 2S) 1.11505 -0.47623 48 C 6 S Ryd( 3S) 0.00132 1.10851 49 C 6 S Ryd( 4S) 0.00001 4.13166 50 C 6 px Val( 2p) 1.27787 -0.30068 51 C 6 px Ryd( 3p) 0.00307 0.52229 52 C 6 py Val( 2p) 0.80498 -0.26403 53 C 6 py Ryd( 3p) 0.00324 0.40421 54 C 6 pz Val( 2p) 1.27145 -0.30018 55 C 6 pz Ryd( 3p) 0.00307 0.52068 56 C 6 dxy Ryd( 3d) 0.00037 1.94647 57 C 6 dxz Ryd( 3d) 0.00081 2.25392 58 C 6 dyz Ryd( 3d) 0.00065 2.09637 59 C 6 dx2y2 Ryd( 3d) 0.00127 2.16302 60 C 6 dz2 Ryd( 3d) 0.00066 2.04505 61 H 7 S Val( 1S) 0.72998 -0.09178 62 H 7 S Ryd( 2S) 0.00050 0.47449 63 H 7 px Ryd( 2p) 0.00029 2.64797 64 H 7 py Ryd( 2p) 0.00007 2.10954 65 H 7 pz Ryd( 2p) 0.00015 2.34579 66 H 8 S Val( 1S) 0.72997 -0.09178 67 H 8 S Ryd( 2S) 0.00050 0.47446 68 H 8 px Ryd( 2p) 0.00023 2.55605 69 H 8 py Ryd( 2p) 0.00012 2.18905 70 H 8 pz Ryd( 2p) 0.00015 2.35818 71 H 9 S Val( 1S) 0.72998 -0.09178 72 H 9 S Ryd( 2S) 0.00050 0.47446 73 H 9 px Ryd( 2p) 0.00006 2.17157 74 H 9 py Ryd( 2p) 0.00017 2.27105 75 H 9 pz Ryd( 2p) 0.00027 2.66068 76 C 10 S Cor( 1S) 1.99947 -10.29157 77 C 10 S Val( 2S) 1.11505 -0.47625 78 C 10 S Ryd( 3S) 0.00132 1.10851 79 C 10 S Ryd( 4S) 0.00001 4.13161 80 C 10 px Val( 2p) 0.92180 -0.27310 81 C 10 px Ryd( 3p) 0.00320 0.43337 82 C 10 py Val( 2p) 1.27964 -0.30083 83 C 10 py Ryd( 3p) 0.00307 0.52271 84 C 10 pz Val( 2p) 1.15289 -0.29101 85 C 10 pz Ryd( 3p) 0.00312 0.49106 86 C 10 dxy Ryd( 3d) 0.00037 1.95725 87 C 10 dxz Ryd( 3d) 0.00114 2.12642 88 C 10 dyz Ryd( 3d) 0.00062 2.13117 89 C 10 dx2y2 Ryd( 3d) 0.00110 2.21819 90 C 10 dz2 Ryd( 3d) 0.00053 2.07177 91 H 11 S Val( 1S) 0.72997 -0.09178 92 H 11 S Ryd( 2S) 0.00050 0.47445 93 H 11 px Ryd( 2p) 0.00007 2.12990 94 H 11 py Ryd( 2p) 0.00036 2.79990 95 H 11 pz Ryd( 2p) 0.00007 2.17347 96 H 12 S Val( 1S) 0.72996 -0.09179 97 H 12 S Ryd( 2S) 0.00050 0.47446 98 H 12 px Ryd( 2p) 0.00005 2.11408 99 H 12 py Ryd( 2p) 0.00012 2.32784 100 H 12 pz Ryd( 2p) 0.00033 2.66135 101 H 13 S Val( 1S) 0.72997 -0.09179 102 H 13 S Ryd( 2S) 0.00050 0.47447 103 H 13 px Ryd( 2p) 0.00030 2.52472 104 H 13 py Ryd( 2p) 0.00009 2.25083 105 H 13 pz Ryd( 2p) 0.00011 2.32771 106 C 14 S Cor( 1S) 1.99947 -10.29156 107 C 14 S Val( 2S) 1.11505 -0.47624 108 C 14 S Ryd( 3S) 0.00132 1.10852 109 C 14 S Ryd( 4S) 0.00001 4.13165 110 C 14 px Val( 2p) 1.28590 -0.30130 111 C 14 px Ryd( 3p) 0.00307 0.52430 112 C 14 py Val( 2p) 1.16400 -0.29186 113 C 14 py Ryd( 3p) 0.00311 0.49385 114 C 14 pz Val( 2p) 0.90439 -0.27174 115 C 14 pz Ryd( 3p) 0.00321 0.42904 116 C 14 dxy Ryd( 3d) 0.00036 1.97749 117 C 14 dxz Ryd( 3d) 0.00079 2.23150 118 C 14 dyz Ryd( 3d) 0.00094 2.01598 119 C 14 dx2y2 Ryd( 3d) 0.00091 2.29021 120 C 14 dz2 Ryd( 3d) 0.00076 1.98964 121 H 15 S Val( 1S) 0.72998 -0.09178 122 H 15 S Ryd( 2S) 0.00050 0.47447 123 H 15 px Ryd( 2p) 0.00006 2.18321 124 H 15 py Ryd( 2p) 0.00039 2.79327 125 H 15 pz Ryd( 2p) 0.00005 2.12682 126 H 16 S Val( 1S) 0.72998 -0.09179 127 H 16 S Ryd( 2S) 0.00050 0.47448 128 H 16 px Ryd( 2p) 0.00024 2.56260 129 H 16 py Ryd( 2p) 0.00008 2.22852 130 H 16 pz Ryd( 2p) 0.00018 2.31215 131 H 17 S Val( 1S) 0.72998 -0.09178 132 H 17 S Ryd( 2S) 0.00050 0.47446 133 H 17 px Ryd( 2p) 0.00027 2.64347 134 H 17 py Ryd( 2p) 0.00005 2.15974 135 H 17 pz Ryd( 2p) 0.00018 2.30008 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.29500 1.99950 5.28960 0.00591 7.29500 C 2 -0.48329 1.99947 4.46933 0.01449 6.48329 H 3 0.26901 0.00000 0.72998 0.00100 0.73099 H 4 0.26902 0.00000 0.72998 0.00100 0.73098 H 5 0.26901 0.00000 0.72998 0.00100 0.73099 C 6 -0.48331 1.99947 4.46935 0.01449 6.48331 H 7 0.26902 0.00000 0.72998 0.00100 0.73098 H 8 0.26902 0.00000 0.72997 0.00100 0.73098 H 9 0.26902 0.00000 0.72998 0.00100 0.73098 C 10 -0.48335 1.99947 4.46939 0.01449 6.48335 H 11 0.26903 0.00000 0.72997 0.00100 0.73097 H 12 0.26903 0.00000 0.72996 0.00100 0.73097 H 13 0.26903 0.00000 0.72997 0.00100 0.73097 C 14 -0.48330 1.99947 4.46934 0.01449 6.48330 H 15 0.26902 0.00000 0.72998 0.00100 0.73098 H 16 0.26902 0.00000 0.72998 0.00100 0.73098 H 17 0.26902 0.00000 0.72998 0.00100 0.73098 ======================================================================= * Total * 1.00000 9.99736 31.92673 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92673 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% 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 41.82963 0.17037 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83228 ( 99.476% of 32) ================== ============================ Total Lewis 41.82963 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12715 ( 0.303% of 42) Rydberg non-Lewis 0.04323 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17037 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98452) BD ( 1) N 1 - C 2 ( 66.35%) 0.8145* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.6658 -0.0001 0.3069 -0.0001 0.4607 -0.0001 -0.0084 -0.0126 -0.0058 -0.0072 0.0013 ( 33.65%) 0.5801* C 2 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.6831 -0.0290 -0.3149 -0.0134 -0.4726 -0.0200 -0.0192 -0.0288 -0.0133 -0.0164 0.0031 2. (1.98452) BD ( 1) N 1 - C 6 ( 66.35%) 0.8145* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.1206 0.0000 0.8433 -0.0001 0.1550 0.0000 -0.0042 -0.0008 0.0054 -0.0143 -0.0081 ( 33.65%) 0.5801* C 6 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.1238 0.0053 -0.8652 -0.0367 -0.1590 -0.0068 -0.0095 -0.0018 0.0123 -0.0327 -0.0183 3. (1.98452) BD ( 1) N 1 - C 10 ( 66.35%) 0.8145* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.7342 -0.0001 -0.1094 0.0000 -0.4457 0.0001 -0.0033 -0.0135 0.0020 0.0108 -0.0018 ( 33.65%) 0.5801* C 10 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.7533 -0.0320 0.1122 0.0048 0.4573 0.0194 -0.0075 -0.0307 0.0046 0.0247 -0.0042 4. (1.98452) BD ( 1) N 1 - C 14 ( 66.35%) 0.8145* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.0522 0.0000 -0.4269 0.0001 0.7515 -0.0001 -0.0009 0.0016 -0.0132 -0.0037 0.0112 ( 33.65%) 0.5801* C 14 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.0536 -0.0023 0.4381 0.0186 -0.7710 -0.0327 -0.0021 0.0037 -0.0301 -0.0084 0.0256 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 -0.5140 -0.0032 0.0004 -0.1409 0.0230 0.8337 -0.0053 0.1404 0.0117 0.0095 0.0015 -0.0042 0.0173 0.0108 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0000 -0.0223 -0.0059 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 0.5140 0.0032 -0.0004 -0.7135 -0.0079 0.1192 -0.0116 0.4597 -0.0223 -0.0057 -0.0188 0.0040 0.0111 0.0010 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0212 -0.0013 -0.0090 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 0.0315 0.0200 -0.4360 0.0172 0.7372 0.0012 -0.0005 0.0016 0.0183 0.0063 -0.0121 ( 36.53%) 0.6044* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0043 0.0092 -0.0207 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 -0.5140 -0.0032 0.0004 0.7304 -0.0092 -0.0834 -0.0246 -0.4406 0.0030 0.0000 0.0172 0.0001 -0.0150 0.0022 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0187 0.0065 0.0117 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 0.6692 -0.0156 0.2808 0.0211 0.4560 -0.0033 0.0078 0.0169 0.0048 0.0123 -0.0016 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0159 -0.0114 -0.0121 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 -0.0482 -0.0029 0.4009 0.0189 -0.7560 0.0182 -0.0005 0.0016 -0.0141 -0.0024 0.0178 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0018 -0.0144 0.0179 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 -0.5140 -0.0032 0.0004 -0.0980 -0.0209 0.8397 -0.0115 0.1411 0.0113 0.0013 -0.0003 -0.0046 0.0196 0.0108 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0063 -0.0214 -0.0058 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 0.5140 0.0032 -0.0004 -0.0749 0.0240 0.4302 -0.0110 -0.7375 -0.0007 -0.0034 0.0060 -0.0173 -0.0052 0.0123 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0020 -0.0101 0.0206 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 0.6430 0.0113 0.3103 -0.0089 0.4743 -0.0222 0.0104 0.0171 0.0092 0.0060 0.0017 ( 36.53%) 0.6044* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0198 -0.0071 -0.0094 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 -0.5140 -0.0032 0.0004 -0.1187 0.0005 0.8299 -0.0015 0.1781 -0.0263 0.0050 0.0016 -0.0114 0.0170 0.0087 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0032 -0.0228 -0.0005 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 0.5140 0.0032 -0.0004 0.6642 -0.0101 0.3198 -0.0188 0.4372 0.0155 0.0133 0.0135 0.0078 0.0087 -0.0051 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0167 -0.0057 -0.0148 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 -0.7355 0.0146 0.1228 -0.0154 0.4226 0.0157 -0.0067 -0.0147 0.0036 0.0148 -0.0057 ( 36.53%) 0.6044* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0179 -0.0008 -0.0144 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 0.0003 0.0000 0.0001 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 0.0002 0.0000 0.0000 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 0.0000 0.0000 -0.0001 0.0000 0.0002 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 0.0021 0.0000 0.0000 -0.0001 0.0000 0.0006 0.0000 0.0002 0.8699 -0.4226 -0.0241 -0.2524 0.0214 23. (0.00070) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0013 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0002 -0.0836 -0.0910 0.6551 -0.1361 0.7329 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 -0.0005 0.0000 0.0004 0.0000 0.0005 -0.0019 -0.0006 -0.0010 0.0029 -0.0006 25. (0.00058) RY*( 4) N 1 s( 0.00%)p 1.00( 5.79%)d16.27( 94.21%) 0.0000 0.0000 0.0004 0.0000 0.0033 0.0385 -0.0130 -0.1557 0.0148 0.1783 0.0251 -0.0208 0.7231 -0.0029 -0.6466 26. (0.00058) RY*( 5) N 1 s( 0.00%)p 1.00( 5.80%)d16.25( 94.20%) 0.0000 0.0000 0.0024 0.0000 0.0043 0.0513 -0.0142 -0.1710 -0.0134 -0.1603 -0.2220 0.0975 -0.0886 -0.9295 -0.1067 27. (0.00058) RY*( 6) N 1 s( 0.00%)p 1.00( 5.79%)d16.27( 94.21%) 0.0000 0.0000 0.0016 0.0000 0.0193 0.2312 0.0054 0.0635 0.0005 0.0057 0.4155 0.8696 0.0807 -0.0247 0.0787 28. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 94.25%)d 0.06( 5.75%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0077 0.0000 0.0009 0.0048 -0.9708 0.0445 -0.0133 0.1481 0.1523 -0.1010 29. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 94.25%)d 0.06( 5.75%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9708 0.0000 0.0036 0.0000 -0.0076 -0.0880 -0.2117 -0.0417 0.0558 0.0114 30. (0.00022) RY*( 9) N 1 s( 0.00%)p 1.00( 94.25%)d 0.06( 5.75%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0035 -0.0048 0.9708 0.0000 0.0009 -0.0625 -0.0419 0.0952 -0.1627 -0.1276 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 0.0002 0.0000 0.0093 0.4013 -0.0198 -0.8600 -0.0002 -0.0073 -0.1223 0.0301 -0.1627 0.2319 0.0524 33. (0.00304) RY*( 2) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 -0.0105 -0.4550 -0.0050 -0.2192 0.0185 0.8035 -0.0744 0.1506 -0.0142 -0.1219 0.2357 34. (0.00145) RY*( 3) C 2 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 0.0336 -0.4671 0.0155 -0.2150 0.0233 -0.3233 0.0622 0.0931 0.0430 0.0530 -0.0100 35. (0.00027) RY*( 4) C 2 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 -0.0260 0.5974 -0.0120 0.2754 -0.0180 0.4133 0.0770 0.1153 0.0533 0.0656 -0.0122 36. (0.00001) RY*( 5) C 2 s( 1.26%)p 1.83( 2.30%)d76.56( 96.44%) 37. (0.00001) RY*( 6) C 2 s( 2.84%)p 0.94( 2.66%)d33.31( 94.51%) 38. (0.00001) RY*( 7) C 2 s( 0.53%)p 5.34( 2.82%)d99.99( 96.65%) 39. (0.00001) RY*( 8) C 2 s( 0.99%)p 6.89( 6.80%)d93.42( 92.21%) 40. (0.00001) RY*( 9) C 2 s( 0.03%)p99.99( 5.62%)d99.99( 94.34%) 41. (0.00000) RY*(10) C 2 s( 96.26%)p 0.02( 2.36%)d 0.01( 1.38%) 42. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0001 -0.0446 -0.0119 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 -0.0425 0.0026 0.0179 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 -0.0086 0.0184 -0.0415 51. (0.00005) 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 0.0000 0.0000 0.0216 0.9392 0.0031 0.1358 -0.0002 -0.0080 -0.2693 -0.1394 -0.0168 0.0811 -0.0022 55. (0.00304) RY*( 2) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 0.0007 0.0321 -0.0039 -0.1668 0.0215 0.9337 -0.0295 0.0382 -0.2955 -0.0940 -0.0184 56. (0.00145) RY*( 3) C 6 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 0.0061 -0.0846 -0.0426 0.5916 -0.0078 0.1085 -0.0310 -0.0057 0.0398 -0.1057 -0.0594 57. (0.00027) RY*( 4) C 6 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 -0.0047 0.1083 0.0329 -0.7567 0.0060 -0.1390 -0.0382 -0.0070 0.0492 -0.1311 -0.0736 58. (0.00001) RY*( 5) C 6 s( 0.27%)p28.53( 7.58%)d99.99( 92.15%) 59. (0.00001) RY*( 6) C 6 s( 0.01%)p 1.00( 2.01%)d48.83( 97.99%) 60. (0.00001) RY*( 7) C 6 s( 0.51%)p17.22( 8.83%)d99.99( 90.65%) 61. (0.00002) RY*( 8) C 6 s( 3.75%)p 0.44( 1.65%)d25.21( 94.60%) 62. (0.00001) RY*( 9) C 6 s( 1.11%)p 0.11( 0.12%)d89.12( 98.77%) 63. (0.00000) RY*(10) C 6 s( 96.26%)p 0.02( 2.36%)d 0.01( 1.37%) 64. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0376 0.0131 0.0235 65. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00006) 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 0.0320 0.0229 0.0243 69. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00006) 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 -0.0037 0.0289 -0.0359 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 0.0002 0.0000 0.0023 0.1016 0.0217 0.9414 -0.0015 -0.0641 -0.2291 -0.0031 0.1651 -0.1166 -0.0738 77. (0.00304) RY*( 2) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 -0.0114 -0.4926 0.0000 -0.0021 -0.0187 -0.8112 0.0221 0.1532 0.0406 0.1517 -0.2241 78. (0.00145) RY*( 3) C 10 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 -0.0371 0.5151 0.0055 -0.0770 0.0225 -0.3125 -0.0243 -0.0994 0.0147 0.0801 -0.0134 79. (0.00027) RY*( 4) C 10 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 0.0286 -0.6588 -0.0043 0.0982 -0.0174 0.3999 -0.0301 -0.1231 0.0183 0.0991 -0.0166 80. (0.00001) RY*( 5) C 10 s( 0.18%)p30.36( 5.57%)d99.99( 94.24%) 81. (0.00002) RY*( 6) C 10 s( 3.09%)p 0.89( 2.77%)d30.45( 94.14%) 82. (0.00001) RY*( 7) C 10 s( 0.06%)p47.77( 2.82%)d99.99( 97.12%) 83. (0.00001) RY*( 8) C 10 s( 2.25%)p 1.63( 3.67%)d41.90( 94.09%) 84. (0.00001) RY*( 9) C 10 s( 0.06%)p86.76( 5.37%)d99.99( 94.57%) 85. (0.00000) RY*(10) C 10 s( 96.26%)p 0.02( 2.37%)d 0.01( 1.37%) 86. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0127 -0.0429 -0.0117 87. (0.00005) 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 0.0041 0.0202 -0.0413 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 0.0397 0.0142 0.0188 95. (0.00005) 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 0.0002 0.0000 -0.0218 -0.9473 -0.0005 -0.0224 0.0012 0.0534 -0.0785 0.3023 0.0263 -0.0095 -0.0221 99. (0.00304) RY*( 2) C 14 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0002 0.0000 0.0002 0.0068 0.0190 0.8253 0.0108 0.4686 -0.0461 -0.0230 -0.1183 -0.2000 -0.2055 100. (0.00145) RY*( 3) C 14 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 -0.0026 0.0370 0.0216 -0.2997 -0.0380 0.5270 -0.0067 0.0118 -0.0974 -0.0272 0.0829 101. (0.00027) RY*( 4) C 14 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 0.0020 -0.0469 -0.0167 0.3831 0.0293 -0.6743 -0.0084 0.0148 -0.1207 -0.0338 0.1026 102. (0.00001) RY*( 5) C 14 s( 0.01%)p63.02( 0.89%)d99.99( 99.09%) 103. (0.00001) RY*( 6) C 14 s( 0.04%)p99.99( 9.18%)d99.99( 90.78%) 104. (0.00002) RY*( 7) C 14 s( 2.98%)p 0.62( 1.83%)d31.96( 95.19%) 105. (0.00001) RY*( 8) C 14 s( 0.19%)p22.10( 4.19%)d99.99( 95.62%) 106. (0.00002) RY*( 9) C 14 s( 2.42%)p 1.69( 4.10%)d38.57( 93.48%) 107. (0.00000) RY*(10) C 14 s( 96.26%)p 0.02( 2.36%)d 0.01( 1.38%) 108. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0064 -0.0457 -0.0009 109. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00005) 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 0.0336 0.0114 0.0297 113. (0.00005) 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 -0.0360 0.0015 0.0290 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. (0.01803) 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 -0.6658 0.0001 -0.3069 0.0001 -0.4607 0.0001 0.0084 0.0126 0.0058 0.0072 -0.0013 ( 66.35%) -0.8145* C 2 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.6831 0.0290 0.3149 0.0134 0.4726 0.0200 0.0192 0.0288 0.0133 0.0164 -0.0031 121. (0.01803) 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 0.1206 0.0000 -0.8433 0.0001 -0.1550 0.0000 0.0042 0.0008 -0.0054 0.0143 0.0081 ( 66.35%) -0.8145* C 6 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.1238 -0.0053 0.8652 0.0367 0.1590 0.0068 0.0095 0.0018 -0.0123 0.0327 0.0183 122. (0.01803) 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 -0.7342 0.0001 0.1094 0.0000 0.4457 -0.0001 0.0033 0.0135 -0.0020 -0.0108 0.0018 ( 66.35%) -0.8145* C 10 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.7533 0.0320 -0.1122 -0.0048 -0.4573 -0.0194 0.0075 0.0307 -0.0046 -0.0247 0.0042 123. (0.01803) 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 -0.0522 0.0000 0.4269 -0.0001 -0.7515 0.0001 0.0009 -0.0016 0.0132 0.0037 -0.0112 ( 66.35%) -0.8145* C 14 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.0536 0.0023 -0.4381 -0.0186 0.7710 0.0327 0.0021 -0.0037 0.0301 0.0084 -0.0256 124. (0.00458) 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 0.5140 0.0032 -0.0004 0.1409 -0.0230 -0.8337 0.0053 -0.1404 -0.0117 -0.0095 -0.0015 0.0042 -0.0173 -0.0108 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0000 0.0223 0.0059 125. (0.00458) 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 -0.5140 -0.0032 0.0004 0.7135 0.0079 -0.1192 0.0116 -0.4597 0.0223 0.0057 0.0188 -0.0040 -0.0111 -0.0010 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0212 0.0013 0.0090 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 -0.0315 -0.0200 0.4360 -0.0172 -0.7372 -0.0012 0.0005 -0.0016 -0.0183 -0.0063 0.0121 ( 63.47%) -0.7967* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0043 -0.0092 0.0207 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 0.5140 0.0032 -0.0004 -0.7304 0.0092 0.0834 0.0246 0.4406 -0.0030 0.0000 -0.0172 -0.0001 0.0150 -0.0022 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0187 -0.0065 -0.0117 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 -0.6692 0.0156 -0.2808 -0.0211 -0.4560 0.0033 -0.0078 -0.0169 -0.0048 -0.0123 0.0016 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0159 0.0114 0.0121 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 0.0482 0.0029 -0.4009 -0.0189 0.7560 -0.0182 0.0005 -0.0016 0.0141 0.0024 -0.0178 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0018 0.0144 -0.0179 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 0.5140 0.0032 -0.0004 0.0980 0.0209 -0.8397 0.0115 -0.1411 -0.0113 -0.0013 0.0003 0.0046 -0.0196 -0.0108 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0063 0.0214 0.0058 131. (0.00458) 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 -0.5140 -0.0032 0.0004 0.0749 -0.0240 -0.4302 0.0110 0.7375 0.0007 0.0034 -0.0060 0.0173 0.0052 -0.0123 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0020 0.0101 -0.0206 132. (0.00458) 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 -0.6430 -0.0113 -0.3103 0.0089 -0.4743 0.0222 -0.0104 -0.0171 -0.0092 -0.0060 -0.0017 ( 63.47%) -0.7967* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0198 0.0071 0.0094 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 0.5140 0.0032 -0.0004 0.1187 -0.0005 -0.8299 0.0015 -0.1781 0.0263 -0.0050 -0.0016 0.0114 -0.0170 -0.0087 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0032 0.0228 0.0005 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 -0.5140 -0.0032 0.0004 -0.6642 0.0101 -0.3198 0.0188 -0.4372 -0.0155 -0.0133 -0.0135 -0.0078 -0.0087 0.0051 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0167 0.0057 0.0148 135. (0.00458) 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 0.7355 -0.0146 -0.1228 0.0154 -0.4226 -0.0157 0.0067 0.0147 -0.0036 -0.0148 0.0057 ( 63.47%) -0.7967* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0179 0.0008 0.0144 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 0.94 1.60 0.035 1. BD ( 1) N 1 - C 2 / 77. RY*( 2) C 10 1.05 1.60 0.037 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 14 0.80 1.60 0.032 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 1.19 0.032 1. BD ( 1) N 1 - C 2 /132. BD*( 1) C 10 - H 13 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /134. BD*( 1) C 14 - H 16 1.08 1.19 0.032 2. BD ( 1) N 1 - C 6 / 32. RY*( 1) C 2 1.28 1.60 0.041 2. BD ( 1) N 1 - C 6 / 76. RY*( 1) C 10 1.27 1.60 0.040 2. BD ( 1) N 1 - C 6 / 99. RY*( 2) C 14 1.26 1.60 0.040 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 /124. BD*( 1) C 2 - H 3 1.08 1.19 0.032 2. BD ( 1) N 1 - C 6 /130. BD*( 1) C 10 - H 11 1.08 1.19 0.032 2. BD ( 1) N 1 - C 6 /133. BD*( 1) C 14 - H 15 1.08 1.19 0.032 3. BD ( 1) N 1 - C 10 / 33. RY*( 2) C 2 0.95 1.60 0.035 3. BD ( 1) N 1 - C 10 / 54. RY*( 1) C 6 0.98 1.60 0.035 3. BD ( 1) N 1 - C 10 / 98. RY*( 1) C 14 1.10 1.60 0.037 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 /125. BD*( 1) C 2 - H 4 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /127. BD*( 1) C 6 - H 7 1.08 1.19 0.032 3. BD ( 1) N 1 - C 10 /135. BD*( 1) C 14 - H 17 1.08 1.19 0.032 4. BD ( 1) N 1 - C 14 / 33. RY*( 2) C 2 0.97 1.60 0.035 4. BD ( 1) N 1 - C 14 / 55. RY*( 2) C 6 1.28 1.60 0.040 4. BD ( 1) N 1 - C 14 / 77. RY*( 2) C 10 0.86 1.60 0.033 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 1.19 0.032 4. BD ( 1) N 1 - C 14 /129. BD*( 1) C 6 - H 9 1.08 1.19 0.032 4. BD ( 1) N 1 - C 14 /131. BD*( 1) C 10 - H 12 1.08 1.18 0.032 5. BD ( 1) C 2 - H 3 /121. BD*( 1) N 1 - C 6 2.62 0.77 0.040 6. BD ( 1) C 2 - H 4 /122. BD*( 1) N 1 - C 10 2.62 0.77 0.040 7. BD ( 1) C 2 - H 5 /123. BD*( 1) N 1 - C 14 2.62 0.77 0.040 8. BD ( 1) C 6 - H 7 /122. BD*( 1) N 1 - C 10 2.62 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 /123. BD*( 1) N 1 - C 14 2.62 0.77 0.040 11. BD ( 1) C 10 - H 11 /121. BD*( 1) N 1 - C 6 2.62 0.77 0.040 12. BD ( 1) C 10 - H 12 /123. BD*( 1) N 1 - C 14 2.62 0.77 0.040 13. BD ( 1) C 10 - H 13 /120. BD*( 1) N 1 - C 2 2.62 0.77 0.040 14. BD ( 1) C 14 - H 15 /121. BD*( 1) N 1 - C 6 2.62 0.77 0.040 15. BD ( 1) C 14 - H 16 /120. BD*( 1) N 1 - C 2 2.62 0.77 0.040 16. BD ( 1) C 14 - H 17 /122. BD*( 1) N 1 - C 10 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 / 30. RY*( 9) N 1 0.84 11.08 0.086 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 / 29. RY*( 8) N 1 0.64 11.08 0.075 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 / 28. RY*( 7) N 1 0.67 11.08 0.077 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 1.98452 -0.90688 128(v),134(v),132(v),77(v) 54(v),98(v),121(g),123(g) 122(g) 2. BD ( 1) N 1 - C 6 1.98452 -0.90688 32(v),76(v),99(v),130(v) 133(v),124(v),120(g),122(g) 123(g) 3. BD ( 1) N 1 - C 10 1.98452 -0.90688 98(v),135(v),127(v),125(v) 54(v),33(v),123(g),120(g) 121(g) 4. BD ( 1) N 1 - C 14 1.98452 -0.90688 55(v),126(v),129(v),131(v) 33(v),77(v),120(g),121(g) 122(g) 5. BD ( 1) C 2 - H 3 1.99118 -0.71148 121(v) 6. BD ( 1) C 2 - H 4 1.99118 -0.71147 122(v) 7. BD ( 1) C 2 - H 5 1.99118 -0.71147 123(v) 8. BD ( 1) C 6 - H 7 1.99118 -0.71147 122(v) 9. BD ( 1) C 6 - H 8 1.99118 -0.71148 120(v) 10. BD ( 1) C 6 - H 9 1.99118 -0.71148 123(v) 11. BD ( 1) C 10 - H 11 1.99118 -0.71148 121(v) 12. BD ( 1) C 10 - H 12 1.99118 -0.71148 123(v) 13. BD ( 1) C 10 - H 13 1.99118 -0.71148 120(v) 14. BD ( 1) C 14 - H 15 1.99118 -0.71148 121(v) 15. BD ( 1) C 14 - H 16 1.99118 -0.71148 120(v) 16. BD ( 1) C 14 - H 17 1.99118 -0.71147 122(v) 17. CR ( 1) N 1 1.99950 -14.47989 34(v),56(v),78(v),100(v) 18. CR ( 1) C 2 1.99946 -10.29142 42(v),46(v),50(v),29(v) 19. CR ( 1) C 6 1.99946 -10.29142 30(v),64(v),68(v),72(v) 20. CR ( 1) C 10 1.99946 -10.29142 29(v),86(v),90(v),94(v) 21. CR ( 1) C 14 1.99946 -10.29142 28(v),108(v),112(v),116(v) 22. RY*( 1) N 1 0.00070 1.71282 23. RY*( 2) N 1 0.00070 1.71282 24. RY*( 3) N 1 0.00062 1.57257 25. RY*( 4) N 1 0.00058 2.12408 26. RY*( 5) N 1 0.00058 2.12401 27. RY*( 6) N 1 0.00058 2.12407 28. RY*( 7) N 1 0.00022 0.79032 29. RY*( 8) N 1 0.00022 0.79039 30. RY*( 9) N 1 0.00022 0.79034 31. RY*( 10) N 1 0.00000 3.84423 32. RY*( 1) C 2 0.00304 0.69105 33. RY*( 2) C 2 0.00304 0.69103 34. RY*( 3) C 2 0.00145 0.91454 35. RY*( 4) C 2 0.00027 0.83239 36. RY*( 5) C 2 0.00001 1.90765 37. RY*( 6) C 2 0.00001 2.08800 38. RY*( 7) C 2 0.00001 2.05660 39. RY*( 8) C 2 0.00001 2.11449 40. RY*( 9) C 2 0.00001 1.97996 41. RY*( 10) C 2 0.00000 3.88448 42. RY*( 1) H 3 0.00050 0.46975 43. RY*( 2) H 3 0.00005 2.16250 44. RY*( 3) H 3 0.00005 2.16801 45. RY*( 4) H 3 0.00000 2.77246 46. RY*( 1) H 4 0.00050 0.46975 47. RY*( 2) H 4 0.00005 2.16844 48. RY*( 3) H 4 0.00005 2.16203 49. RY*( 4) H 4 0.00000 2.77249 50. RY*( 1) H 5 0.00050 0.46974 51. RY*( 2) H 5 0.00005 2.16528 52. RY*( 3) H 5 0.00005 2.16521 53. RY*( 4) H 5 0.00000 2.77248 54. RY*( 1) C 6 0.00304 0.69104 55. RY*( 2) C 6 0.00304 0.69108 56. RY*( 3) C 6 0.00145 0.91457 57. RY*( 4) C 6 0.00027 0.83238 58. RY*( 5) C 6 0.00001 1.85006 59. RY*( 6) C 6 0.00001 2.18225 60. RY*( 7) C 6 0.00001 1.95292 61. RY*( 8) C 6 0.00002 2.11942 62. RY*( 9) C 6 0.00001 2.04203 63. RY*( 10) C 6 0.00000 3.88448 64. RY*( 1) H 7 0.00050 0.46976 65. RY*( 2) H 7 0.00005 2.16034 66. RY*( 3) H 7 0.00006 2.17019 67. RY*( 4) H 7 0.00000 2.77246 68. RY*( 1) H 8 0.00050 0.46974 69. RY*( 2) H 8 0.00005 2.16037 70. RY*( 3) H 8 0.00006 2.17012 71. RY*( 4) H 8 0.00000 2.77248 72. RY*( 1) H 9 0.00050 0.46973 73. RY*( 2) H 9 0.00006 2.17047 74. RY*( 3) H 9 0.00005 2.16004 75. RY*( 4) H 9 0.00000 2.77247 76. RY*( 1) C 10 0.00304 0.69103 77. RY*( 2) C 10 0.00304 0.69101 78. RY*( 3) C 10 0.00145 0.91453 79. RY*( 4) C 10 0.00027 0.83247 80. RY*( 5) C 10 0.00001 1.88690 81. RY*( 6) C 10 0.00002 2.07218 82. RY*( 7) C 10 0.00001 2.07384 83. RY*( 8) C 10 0.00001 2.12826 84. RY*( 9) C 10 0.00001 1.98552 85. RY*( 10) C 10 0.00000 3.88436 86. RY*( 1) H 11 0.00050 0.46972 87. RY*( 2) H 11 0.00005 2.16209 88. RY*( 3) H 11 0.00005 2.16841 89. RY*( 4) H 11 0.00000 2.77246 90. RY*( 1) H 12 0.00050 0.46974 91. RY*( 2) H 12 0.00005 2.16162 92. RY*( 3) H 12 0.00006 2.16888 93. RY*( 4) H 12 0.00000 2.77246 94. RY*( 1) H 13 0.00050 0.46975 95. RY*( 2) H 13 0.00005 2.16846 96. RY*( 3) H 13 0.00005 2.16205 97. RY*( 4) H 13 0.00000 2.77244 98. RY*( 1) C 14 0.00304 0.69104 99. RY*( 2) C 14 0.00304 0.69109 100. RY*( 3) C 14 0.00145 0.91457 101. RY*( 4) C 14 0.00027 0.83238 102. RY*( 5) C 14 0.00001 1.96947 103. RY*( 6) C 14 0.00001 2.06207 104. RY*( 7) C 14 0.00002 1.98761 105. RY*( 8) C 14 0.00001 2.18615 106. RY*( 9) C 14 0.00002 1.94137 107. RY*( 10) C 14 0.00000 3.88448 108. RY*( 1) H 15 0.00050 0.46975 109. RY*( 2) H 15 0.00006 2.17047 110. RY*( 3) H 15 0.00005 2.16002 111. RY*( 4) H 15 0.00000 2.77249 112. RY*( 1) H 16 0.00050 0.46975 113. RY*( 2) H 16 0.00005 2.16561 114. RY*( 3) H 16 0.00005 2.16487 115. RY*( 4) H 16 0.00000 2.77249 116. RY*( 1) H 17 0.00050 0.46974 117. RY*( 2) H 17 0.00005 2.16695 118. RY*( 3) H 17 0.00005 2.16359 119. RY*( 4) H 17 0.00000 2.77243 120. BD*( 1) N 1 - C 2 0.01803 0.06159 121. BD*( 1) N 1 - C 6 0.01803 0.06159 122. BD*( 1) N 1 - C 10 0.01803 0.06157 123. BD*( 1) N 1 - C 14 0.01803 0.06159 124. BD*( 1) C 2 - H 3 0.00458 0.27812 125. BD*( 1) C 2 - H 4 0.00458 0.27812 126. BD*( 1) C 2 - H 5 0.00459 0.27813 127. BD*( 1) C 6 - H 7 0.00459 0.27813 128. BD*( 1) C 6 - H 8 0.00459 0.27813 129. BD*( 1) C 6 - H 9 0.00459 0.27813 130. BD*( 1) C 10 - H 11 0.00459 0.27813 131. BD*( 1) C 10 - H 12 0.00458 0.27812 132. BD*( 1) C 10 - H 13 0.00458 0.27812 133. BD*( 1) C 14 - H 15 0.00459 0.27813 134. BD*( 1) C 14 - H 16 0.00459 0.27813 135. BD*( 1) C 14 - H 17 0.00458 0.27813 ------------------------------- Total Lewis 41.82963 ( 99.5943%) Valence non-Lewis 0.12715 ( 0.3027%) Rydberg non-Lewis 0.04323 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -22.1380 -20.3116 -0.0009 -0.0008 0.0004 10.0159 Low frequencies --- 175.3123 277.0260 283.9332 Diagonal vibrational polarizability: 1.4015289 1.4003061 1.4018415 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 -- 175.2953 276.9981 283.9223 Red. masses -- 1.0079 1.0331 1.0332 Frc consts -- 0.0182 0.0467 0.0491 IR Inten -- 0.0001 0.0001 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 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.02 3 1 0.15 0.07 -0.27 -0.23 -0.11 0.41 -0.06 0.00 0.06 4 1 0.04 -0.28 0.13 -0.06 0.42 -0.20 -0.01 0.08 0.01 5 1 -0.19 0.21 0.13 0.29 -0.33 -0.20 0.01 -0.02 0.00 6 6 0.00 0.00 0.00 -0.02 -0.01 0.02 0.02 0.00 0.01 7 1 -0.14 0.02 -0.24 -0.11 -0.01 -0.13 -0.14 0.04 -0.26 8 1 -0.13 -0.06 0.23 -0.11 -0.04 0.18 -0.13 -0.09 0.28 9 1 0.28 0.04 0.00 0.15 0.03 0.03 0.35 0.05 0.01 10 6 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 -0.01 -0.02 11 1 0.14 -0.02 0.24 0.07 0.02 0.07 0.07 -0.03 0.14 12 1 -0.10 -0.22 -0.12 -0.06 -0.05 -0.05 -0.10 -0.17 -0.10 13 1 -0.03 0.24 -0.11 -0.02 0.13 -0.06 -0.02 0.16 -0.12 14 6 0.00 0.00 0.00 0.02 -0.02 -0.01 0.01 -0.01 0.00 15 1 -0.29 -0.04 0.00 -0.22 -0.05 -0.03 0.44 0.06 -0.01 16 1 0.17 -0.19 -0.12 0.17 -0.19 -0.12 -0.25 0.28 0.18 17 1 0.11 0.24 0.13 0.12 0.17 0.11 -0.15 -0.36 -0.18 4 5 6 A A A Frequencies -- 286.8370 358.6385 360.1687 Red. masses -- 1.0329 2.3367 2.3413 Frc consts -- 0.0501 0.1771 0.1789 IR Inten -- 0.0001 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 0.02 -0.02 -0.09 -0.03 0.15 -0.07 0.16 0.00 3 1 -0.03 0.01 0.01 -0.12 -0.05 0.19 -0.23 0.15 -0.10 4 1 -0.01 0.07 -0.05 0.00 0.00 0.29 -0.03 0.25 0.04 5 1 0.05 0.00 -0.03 -0.24 -0.09 0.12 -0.03 0.25 0.05 6 6 0.01 0.00 0.02 0.08 0.04 -0.15 -0.15 -0.01 -0.08 7 1 0.19 -0.03 0.32 0.09 0.20 -0.17 -0.20 -0.10 -0.13 8 1 0.18 0.06 -0.27 0.12 0.06 -0.22 -0.23 0.16 -0.08 9 1 -0.33 -0.03 0.02 0.13 -0.10 -0.23 -0.20 -0.09 -0.12 10 6 0.01 0.00 0.01 0.07 0.14 0.08 0.06 -0.10 0.13 11 1 0.24 -0.04 0.41 0.22 0.17 0.04 0.01 -0.13 0.22 12 1 -0.16 -0.37 -0.19 0.10 0.19 0.11 0.24 -0.16 0.08 13 1 -0.06 0.41 -0.17 -0.04 0.21 0.19 0.01 -0.14 0.22 14 6 -0.02 -0.02 -0.01 -0.06 -0.14 -0.08 0.16 -0.05 -0.04 15 1 0.02 -0.01 -0.02 -0.09 -0.12 -0.25 0.22 -0.02 -0.13 16 1 -0.05 0.00 0.03 -0.07 -0.27 0.02 0.22 -0.02 -0.14 17 1 -0.04 -0.06 -0.04 -0.08 -0.20 -0.10 0.23 -0.15 0.10 7 8 9 A A A Frequencies -- 453.3751 453.8885 455.0271 Red. masses -- 2.3556 2.3587 2.3606 Frc consts -- 0.2853 0.2863 0.2880 IR Inten -- 0.2426 0.2444 0.2388 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 -0.11 0.09 0.01 0.09 0.12 0.14 -0.04 0.02 2 6 0.00 0.08 -0.11 0.16 0.00 0.02 0.05 0.12 0.11 3 1 -0.10 0.09 -0.26 0.32 0.02 0.04 -0.13 0.10 0.03 4 1 -0.08 0.11 -0.24 0.05 -0.11 -0.13 0.13 0.22 0.21 5 1 0.23 0.24 -0.03 0.24 -0.03 0.00 0.01 0.17 0.15 6 6 0.06 -0.09 -0.11 -0.04 0.15 -0.06 -0.11 -0.08 -0.04 7 1 0.07 0.13 -0.15 -0.07 0.20 -0.11 -0.17 -0.27 -0.10 8 1 0.10 -0.05 -0.19 -0.06 0.28 -0.11 -0.23 0.15 -0.01 9 1 0.13 -0.26 -0.21 -0.04 -0.03 -0.16 -0.20 -0.14 -0.07 10 6 -0.09 0.11 0.00 -0.13 -0.06 -0.03 0.09 0.00 -0.15 11 1 0.08 0.17 -0.15 -0.31 -0.09 0.00 0.08 0.01 -0.22 12 1 -0.27 0.22 0.08 -0.23 -0.12 -0.05 -0.09 0.04 -0.11 13 1 -0.10 0.20 -0.04 0.04 -0.15 -0.21 0.17 0.01 -0.26 14 6 0.06 -0.05 0.17 0.00 -0.14 0.01 -0.12 -0.02 0.07 15 1 0.10 -0.06 0.25 -0.02 -0.09 -0.26 -0.22 -0.05 0.14 16 1 0.08 0.06 0.06 0.02 -0.30 0.10 -0.20 -0.09 0.24 17 1 0.09 -0.03 0.22 0.00 -0.27 0.03 -0.23 0.12 -0.15 10 11 12 A A A Frequencies -- 735.7864 938.8816 939.0920 Red. masses -- 3.9971 2.6781 2.6833 Frc consts -- 1.2750 1.3909 1.3942 IR Inten -- 0.0000 21.7929 21.7871 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.08 -0.15 0.17 -0.09 0.18 0.12 2 6 -0.20 -0.09 -0.14 0.00 -0.03 0.06 -0.08 0.02 -0.01 3 1 -0.19 -0.09 -0.13 -0.09 0.00 -0.18 0.30 0.06 0.12 4 1 -0.19 -0.08 -0.12 -0.15 0.00 -0.19 -0.25 -0.20 -0.22 5 1 -0.19 -0.08 -0.14 0.35 0.19 0.17 0.03 -0.09 -0.08 6 6 -0.04 0.25 0.05 -0.04 0.09 0.07 0.01 -0.21 -0.02 7 1 -0.04 0.24 0.05 -0.05 0.38 0.00 0.03 0.04 -0.04 8 1 -0.03 0.24 0.05 0.05 0.11 -0.07 0.03 -0.15 -0.08 9 1 -0.04 0.24 0.04 0.08 -0.23 -0.12 0.07 -0.27 -0.05 10 6 0.22 -0.03 -0.13 0.12 -0.06 -0.04 0.15 0.02 -0.08 11 1 0.21 -0.04 -0.13 0.28 -0.01 -0.24 -0.17 -0.05 0.07 12 1 0.21 -0.03 -0.13 -0.20 0.10 0.08 0.13 -0.09 -0.14 13 1 0.21 -0.03 -0.12 0.10 0.08 -0.10 0.26 -0.10 -0.15 14 6 0.02 -0.13 0.23 -0.04 0.09 -0.19 -0.02 0.05 0.02 15 1 0.02 -0.13 0.21 0.04 0.08 -0.05 0.02 0.14 -0.39 16 1 0.02 -0.12 0.21 -0.01 0.15 -0.28 0.06 -0.14 0.03 17 1 0.01 -0.12 0.22 0.05 0.04 -0.03 0.03 -0.22 0.20 13 14 15 A A A Frequencies -- 939.3522 1074.1724 1075.3180 Red. masses -- 2.6844 1.1936 1.1940 Frc consts -- 1.3956 0.8114 0.8135 IR Inten -- 21.7772 0.0035 0.0038 Atom AN X Y Z X Y Z X Y Z 1 7 0.20 0.02 0.12 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.17 -0.10 -0.12 0.01 0.01 -0.03 0.01 0.05 -0.05 3 1 -0.20 -0.10 -0.14 -0.02 -0.01 0.08 0.12 0.01 0.24 4 1 -0.10 0.00 -0.04 0.11 0.02 0.12 0.15 -0.06 0.19 5 1 -0.09 0.01 -0.07 -0.16 -0.06 -0.06 -0.33 -0.20 -0.17 6 6 0.06 -0.01 0.03 -0.04 -0.02 0.07 0.04 0.00 0.01 7 1 -0.05 -0.22 -0.11 -0.05 0.39 -0.04 -0.03 -0.15 -0.07 8 1 -0.12 0.38 0.04 0.08 0.06 -0.16 -0.07 0.22 0.04 9 1 -0.08 -0.21 -0.07 0.14 -0.36 -0.13 -0.08 -0.08 -0.03 10 6 -0.07 0.02 0.10 0.01 0.07 0.00 0.02 -0.03 0.05 11 1 -0.20 0.03 0.00 -0.33 -0.02 0.21 0.07 0.02 -0.19 12 1 -0.32 0.00 0.11 0.15 -0.15 -0.14 -0.32 0.07 0.13 13 1 0.19 -0.04 -0.21 0.14 -0.16 -0.05 0.14 0.07 -0.18 14 6 0.05 0.07 -0.08 0.01 -0.06 -0.04 -0.08 -0.02 -0.01 15 1 -0.12 0.06 -0.14 0.00 -0.14 0.38 0.18 0.00 0.06 16 1 -0.06 -0.17 0.25 -0.08 0.20 -0.08 0.07 0.20 -0.37 17 1 -0.08 0.11 -0.32 0.01 0.23 -0.12 0.12 -0.09 0.34 16 17 18 A A A Frequencies -- 1075.8683 1181.4823 1182.6506 Red. masses -- 1.1938 1.3073 1.3067 Frc consts -- 0.8141 1.0752 1.0768 IR Inten -- 0.0001 0.0007 0.0003 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 -0.05 0.05 0.03 -0.03 -0.03 0.07 -0.04 0.07 0.01 3 1 0.37 0.10 0.14 0.03 0.02 -0.16 0.31 0.10 0.18 4 1 -0.24 -0.24 -0.21 -0.22 -0.02 -0.22 -0.14 -0.20 -0.08 5 1 0.10 -0.13 -0.08 0.31 0.11 0.13 -0.03 -0.16 -0.13 6 6 0.06 0.00 0.04 0.05 0.02 -0.06 -0.07 0.00 -0.05 7 1 -0.07 -0.18 -0.14 0.05 -0.34 0.01 0.07 0.13 0.14 8 1 -0.11 0.38 0.04 -0.09 0.00 0.14 0.08 -0.36 -0.03 9 1 -0.11 -0.21 -0.07 -0.13 0.27 0.09 0.09 0.23 0.07 10 6 -0.03 -0.03 -0.05 0.03 0.07 0.03 0.03 -0.04 0.06 11 1 0.23 0.00 0.02 -0.33 0.01 0.12 0.05 0.01 -0.20 12 1 0.22 0.07 -0.02 -0.02 -0.13 -0.09 -0.33 0.05 0.15 13 1 -0.29 0.07 0.24 0.24 -0.14 -0.14 0.16 0.08 -0.19 14 6 0.02 -0.03 -0.02 -0.04 -0.06 -0.03 0.07 -0.03 -0.02 15 1 -0.03 -0.08 0.20 0.11 -0.10 0.27 -0.12 -0.11 0.20 16 1 -0.06 0.08 0.02 -0.03 0.23 -0.26 -0.09 0.02 0.18 17 1 -0.02 0.14 -0.13 0.07 0.10 0.11 -0.05 0.20 -0.30 19 20 21 A A A Frequencies -- 1305.0460 1305.6258 1306.3916 Red. masses -- 2.0717 2.0751 2.0724 Frc consts -- 2.0789 2.0842 2.0839 IR Inten -- 1.0772 1.1034 1.0751 Atom AN X Y Z X Y Z X Y Z 1 7 0.17 0.00 -0.14 0.08 0.19 0.09 0.12 -0.12 0.15 2 6 -0.08 0.01 0.07 -0.01 -0.08 -0.03 -0.04 0.07 -0.06 3 1 0.24 0.09 -0.15 -0.15 -0.08 -0.11 0.18 0.04 0.26 4 1 -0.26 -0.09 -0.21 0.07 0.20 0.03 0.04 -0.20 0.13 5 1 0.32 -0.05 0.02 0.03 0.18 0.12 -0.12 -0.17 -0.18 6 6 -0.08 -0.01 0.07 -0.04 -0.06 -0.04 -0.05 0.04 -0.07 7 1 -0.06 0.34 0.02 0.08 0.13 0.12 0.12 -0.04 0.22 8 1 0.16 -0.08 -0.24 0.01 -0.16 -0.04 0.01 -0.32 0.07 9 1 0.25 -0.20 -0.06 0.12 0.14 0.06 0.09 0.28 0.05 10 6 -0.05 0.00 0.05 -0.04 -0.09 -0.04 -0.05 0.06 -0.07 11 1 0.04 0.03 -0.07 0.36 -0.03 -0.06 -0.01 -0.01 0.30 12 1 -0.01 -0.01 0.04 0.10 0.24 0.14 0.33 -0.05 -0.17 13 1 0.03 0.02 -0.08 -0.28 0.19 0.11 -0.13 -0.19 0.20 14 6 -0.08 0.01 0.05 -0.04 -0.09 -0.05 -0.06 0.04 -0.04 15 1 0.21 0.10 -0.17 0.15 -0.12 0.29 0.13 0.06 -0.03 16 1 0.14 -0.04 -0.25 -0.09 0.27 -0.21 0.05 -0.06 -0.12 17 1 0.02 -0.15 0.26 0.11 0.24 0.12 0.06 -0.11 0.18 22 23 24 A A A Frequencies -- 1452.5792 1453.5205 1454.1938 Red. masses -- 1.1451 1.1448 1.1449 Frc consts -- 1.4236 1.4251 1.4265 IR Inten -- 5.3579 5.2295 5.3215 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.02 0.03 -0.01 -0.03 -0.02 0.04 0.00 -0.01 2 6 0.02 0.01 0.01 -0.06 -0.02 -0.03 0.04 0.02 0.03 3 1 -0.12 0.00 -0.05 0.33 0.01 0.18 -0.24 0.01 -0.16 4 1 -0.06 -0.08 -0.09 0.18 0.14 0.29 -0.15 -0.12 -0.23 5 1 -0.12 -0.09 -0.04 0.31 0.19 0.08 -0.22 -0.18 -0.07 6 6 0.01 -0.04 -0.01 0.01 -0.07 -0.01 0.00 -0.03 0.00 7 1 0.05 0.23 0.01 0.07 0.42 -0.02 0.03 0.15 0.01 8 1 -0.11 0.20 0.02 -0.19 0.37 0.00 -0.05 0.12 -0.02 9 1 -0.04 0.21 0.13 -0.07 0.33 0.21 0.01 0.11 0.07 10 6 -0.02 0.01 0.01 0.02 0.00 -0.01 0.07 -0.01 -0.05 11 1 0.10 0.02 -0.03 -0.11 -0.02 0.04 -0.39 -0.11 0.23 12 1 0.11 -0.04 -0.03 -0.11 0.01 0.01 -0.43 0.16 0.10 13 1 0.07 -0.06 -0.06 -0.05 0.02 0.08 -0.29 0.12 0.36 14 6 0.01 -0.04 0.08 0.00 0.01 -0.01 -0.01 0.01 -0.01 15 1 -0.02 0.07 -0.49 0.00 0.00 0.06 0.03 0.00 0.05 16 1 0.10 0.33 -0.34 0.00 -0.07 0.05 0.01 -0.04 0.01 17 1 -0.19 0.28 -0.35 0.01 -0.06 0.04 0.02 -0.04 0.05 25 26 27 A A A Frequencies -- 1485.4499 1486.1814 1486.8185 Red. masses -- 1.0443 1.0439 1.0441 Frc consts -- 1.3576 1.3585 1.3599 IR Inten -- 0.0234 0.0084 0.0260 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 0.02 -0.02 0.01 0.02 -0.01 0.02 0.00 3 1 0.28 0.06 -0.17 0.07 0.08 -0.35 -0.11 0.02 -0.11 4 1 -0.02 0.39 -0.13 0.10 0.07 0.19 0.05 -0.14 0.13 5 1 -0.24 -0.05 0.01 0.15 -0.30 -0.17 0.16 -0.14 -0.09 6 6 -0.01 0.00 -0.03 0.01 0.00 0.01 0.03 0.01 -0.01 7 1 0.20 0.00 0.32 -0.10 0.04 -0.19 0.04 0.23 -0.03 8 1 -0.19 0.08 0.20 0.09 -0.09 -0.04 -0.11 -0.19 0.31 9 1 0.15 -0.13 -0.11 -0.17 0.04 0.04 -0.37 -0.13 -0.06 10 6 -0.01 0.00 0.00 -0.02 0.00 -0.03 -0.01 -0.03 0.01 11 1 0.02 -0.01 0.07 0.19 -0.05 0.38 -0.22 -0.06 0.03 12 1 0.03 0.07 0.04 -0.07 0.28 0.15 0.28 0.22 0.12 13 1 0.03 -0.01 -0.05 0.14 -0.21 -0.09 0.00 0.34 -0.25 14 6 0.02 0.03 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 15 1 -0.23 -0.05 0.19 -0.29 -0.03 -0.09 0.20 0.02 0.11 16 1 0.18 0.01 -0.22 -0.15 0.25 0.06 0.15 -0.21 -0.09 17 1 -0.16 -0.36 -0.18 0.08 -0.11 0.12 -0.09 0.03 -0.13 28 29 30 A A A Frequencies -- 1501.0853 1501.3961 1511.0424 Red. masses -- 1.0347 1.0350 1.1763 Frc consts -- 1.3736 1.3746 1.5825 IR Inten -- 0.0092 0.0486 0.0327 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 0.02 0.01 -0.01 -0.01 0.02 -0.05 -0.02 -0.03 3 1 -0.10 0.03 -0.18 0.21 0.08 -0.26 0.26 0.00 0.14 4 1 0.11 -0.14 0.22 0.02 0.29 -0.02 0.13 0.14 0.20 5 1 0.25 -0.20 -0.13 -0.13 -0.17 -0.08 0.20 0.17 0.07 6 6 -0.02 0.00 -0.02 0.02 0.00 -0.02 -0.01 0.06 0.01 7 1 0.17 -0.09 0.31 0.07 0.19 0.05 -0.05 -0.25 0.00 8 1 -0.14 0.14 0.09 -0.13 -0.12 0.28 0.12 -0.28 0.04 9 1 0.26 -0.11 -0.09 -0.24 -0.14 -0.07 -0.01 -0.25 -0.16 10 6 0.01 -0.01 0.02 0.00 0.02 0.01 0.05 -0.01 -0.03 11 1 -0.22 0.01 -0.27 0.13 0.06 -0.16 -0.24 -0.08 0.14 12 1 0.11 -0.15 -0.08 -0.16 -0.25 -0.14 -0.27 0.10 0.06 13 1 -0.13 0.26 0.03 -0.04 -0.19 0.20 -0.17 0.07 0.22 14 6 0.02 -0.01 -0.01 -0.02 -0.02 -0.01 0.00 -0.03 0.05 15 1 -0.23 -0.01 -0.16 0.28 0.05 -0.12 0.03 0.04 -0.27 16 1 -0.19 0.26 0.11 -0.10 -0.10 0.19 0.08 0.16 -0.20 17 1 0.11 -0.01 0.17 0.11 0.32 0.11 -0.12 0.18 -0.21 31 32 33 A A A Frequencies -- 1530.7426 1531.0002 1531.7445 Red. masses -- 1.0585 1.0585 1.0584 Frc consts -- 1.4613 1.4618 1.4631 IR Inten -- 53.5990 53.5305 53.4442 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.02 -0.05 -0.01 0.04 0.02 -0.05 -0.01 -0.01 2 6 0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.01 0.01 3 1 -0.27 -0.08 0.25 -0.15 0.03 -0.23 0.02 0.03 -0.13 4 1 -0.04 -0.35 0.01 0.12 -0.15 0.26 0.06 0.03 0.10 5 1 0.18 0.17 0.08 0.27 -0.23 -0.15 0.07 -0.12 -0.07 6 6 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.02 0.00 0.00 7 1 0.19 0.14 0.27 -0.05 -0.08 -0.06 0.10 -0.23 0.23 8 1 -0.22 -0.01 0.32 0.07 0.01 -0.11 -0.05 0.27 -0.13 9 1 -0.04 -0.24 -0.14 0.05 0.06 0.04 0.41 0.02 -0.02 10 6 -0.01 0.01 -0.01 0.01 0.02 0.00 0.00 -0.01 -0.02 11 1 0.27 0.01 0.20 0.16 0.06 -0.17 0.06 -0.05 0.27 12 1 -0.24 0.06 0.04 -0.19 -0.25 -0.13 0.01 0.25 0.13 13 1 0.11 -0.33 0.06 -0.06 -0.19 0.23 0.13 -0.06 -0.15 14 6 0.00 0.00 0.01 -0.01 0.02 0.01 -0.02 -0.01 0.00 15 1 -0.06 -0.01 0.00 0.06 -0.03 0.26 0.40 0.06 -0.03 16 1 -0.02 0.04 0.01 0.26 -0.19 -0.24 0.04 -0.27 0.11 17 1 0.01 -0.04 0.03 -0.19 -0.16 -0.27 0.01 0.33 -0.06 34 35 36 A A A Frequencies -- 3089.1701 3089.3193 3089.5605 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7931 5.7936 5.7944 IR Inten -- 1.0672 1.0589 1.0660 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 0.01 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 3 1 0.05 -0.27 -0.05 -0.07 0.39 0.07 -0.01 0.08 0.01 4 1 -0.23 0.04 0.15 0.35 -0.06 -0.22 0.06 -0.01 -0.04 5 1 -0.01 0.14 -0.24 0.02 -0.21 0.35 0.00 -0.03 0.06 6 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.03 0.01 7 1 -0.08 0.01 0.05 -0.29 0.03 0.17 0.31 -0.04 -0.18 8 1 0.08 0.04 0.06 0.26 0.11 0.17 -0.28 -0.12 -0.19 9 1 -0.01 0.05 -0.09 -0.02 0.16 -0.30 0.02 -0.16 0.31 10 6 0.03 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 11 1 -0.06 0.48 0.08 -0.01 0.12 0.02 0.00 0.04 0.01 12 1 0.04 -0.24 0.42 0.01 -0.06 0.11 0.00 -0.01 0.02 13 1 -0.36 -0.18 -0.27 -0.10 -0.05 -0.07 -0.03 -0.01 -0.02 14 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.02 -0.03 15 1 0.01 -0.09 -0.02 0.03 -0.19 -0.04 0.06 -0.43 -0.09 16 1 0.08 0.04 0.05 0.14 0.07 0.09 0.35 0.17 0.23 17 1 -0.07 0.01 0.04 -0.16 0.03 0.09 -0.38 0.06 0.22 37 38 39 A A A Frequencies -- 3098.0948 3190.4691 3190.6419 Red. masses -- 1.0325 1.1088 1.1089 Frc consts -- 5.8391 6.6501 6.6512 IR Inten -- 0.0004 0.0002 0.0019 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 0.01 0.01 -0.02 -0.02 0.04 0.01 0.02 -0.04 3 1 0.04 -0.28 -0.05 -0.02 0.10 0.02 0.02 -0.11 -0.02 4 1 -0.24 0.04 0.15 0.22 -0.04 -0.14 -0.21 0.04 0.13 5 1 -0.01 0.14 -0.25 -0.02 0.19 -0.32 0.02 -0.18 0.31 6 6 0.00 -0.02 0.00 0.01 0.01 -0.05 0.01 0.01 -0.03 7 1 -0.24 0.03 0.15 -0.27 0.03 0.16 -0.15 0.02 0.08 8 1 0.22 0.10 0.15 0.07 0.03 0.04 0.06 0.03 0.04 9 1 -0.02 0.14 -0.25 0.03 -0.19 0.35 0.01 -0.11 0.21 10 6 -0.02 0.00 0.01 -0.01 -0.04 -0.01 0.02 -0.04 0.05 11 1 0.03 -0.28 -0.05 -0.04 0.32 0.05 -0.03 0.29 0.06 12 1 -0.02 0.14 -0.24 -0.01 0.02 -0.04 -0.05 0.29 -0.50 13 1 0.21 0.10 0.15 0.22 0.10 0.16 -0.21 -0.11 -0.15 14 6 0.00 0.01 -0.02 0.02 0.05 0.02 -0.04 0.01 0.01 15 1 0.04 -0.29 -0.06 0.06 -0.40 -0.08 0.02 -0.15 -0.03 16 1 0.23 0.11 0.15 -0.29 -0.13 -0.19 0.15 0.07 0.10 17 1 -0.25 0.04 0.15 0.04 0.00 -0.02 0.30 -0.05 -0.18 40 41 42 A A A Frequencies -- 3190.7648 3191.3462 3191.9652 Red. masses -- 1.1088 1.1102 1.1100 Frc consts -- 6.6513 6.6617 6.6633 IR Inten -- 0.0008 0.0001 0.0008 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 -0.06 -0.01 0.03 0.00 -0.04 -0.02 0.03 0.00 3 1 -0.09 0.53 0.09 -0.01 0.07 0.00 0.05 -0.29 -0.05 4 1 -0.28 0.04 0.18 -0.32 0.06 0.20 0.15 -0.02 -0.10 5 1 0.00 0.10 -0.18 0.02 -0.16 0.27 0.00 -0.06 0.11 6 6 -0.04 0.00 -0.02 -0.02 -0.01 0.04 -0.06 -0.01 -0.02 7 1 0.18 -0.02 -0.12 0.30 -0.04 -0.17 0.30 -0.04 -0.19 8 1 0.31 0.13 0.21 -0.03 -0.01 -0.01 0.37 0.16 0.26 9 1 0.00 -0.08 0.15 -0.03 0.18 -0.34 0.00 -0.06 0.11 10 6 0.02 0.04 0.02 -0.02 -0.03 -0.03 0.01 -0.02 0.02 11 1 0.04 -0.34 -0.06 -0.04 0.29 0.04 -0.01 0.11 0.02 12 1 0.00 -0.01 0.03 0.00 -0.04 0.05 -0.02 0.13 -0.23 13 1 -0.25 -0.11 -0.18 0.27 0.13 0.20 -0.11 -0.06 -0.08 14 6 0.00 0.02 0.01 0.01 0.04 0.02 0.06 -0.01 -0.01 15 1 0.03 -0.20 -0.04 0.06 -0.36 -0.08 -0.01 0.15 0.03 16 1 -0.09 -0.04 -0.06 -0.26 -0.12 -0.17 -0.25 -0.13 -0.17 17 1 0.08 -0.01 -0.04 0.03 0.00 -0.01 -0.42 0.07 0.25 43 44 45 A A A Frequencies -- 3196.5417 3196.5894 3197.1183 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6753 6.6753 6.6773 IR Inten -- 0.7928 0.7952 0.7859 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 -0.04 0.02 0.02 0.02 -0.04 0.03 -0.03 -0.02 3 1 -0.06 0.37 0.07 0.01 -0.04 -0.01 -0.05 0.30 0.05 4 1 -0.04 0.00 0.03 -0.26 0.05 0.16 -0.30 0.05 0.19 5 1 -0.01 0.16 -0.28 0.02 -0.19 0.32 0.00 -0.02 0.03 6 6 -0.03 -0.01 0.01 -0.01 0.01 -0.06 0.05 0.01 0.00 7 1 0.19 -0.02 -0.12 -0.16 0.02 0.09 -0.33 0.04 0.20 8 1 0.13 0.06 0.09 0.24 0.10 0.16 -0.29 -0.12 -0.20 9 1 -0.01 0.04 -0.07 0.03 -0.23 0.43 0.01 0.00 0.01 10 6 -0.01 -0.06 0.00 -0.03 0.01 -0.05 0.01 -0.01 0.02 11 1 -0.06 0.47 0.08 0.00 -0.02 -0.01 -0.01 0.08 0.02 12 1 -0.02 0.10 -0.18 0.03 -0.21 0.36 -0.02 0.09 -0.16 13 1 0.21 0.09 0.15 0.29 0.14 0.21 -0.10 -0.05 -0.07 14 6 -0.02 -0.04 -0.02 0.00 -0.02 -0.01 0.06 -0.02 -0.01 15 1 -0.06 0.39 0.08 -0.03 0.20 0.04 -0.02 0.23 0.05 16 1 0.29 0.14 0.19 0.12 0.05 0.08 -0.22 -0.11 -0.15 17 1 -0.01 0.00 0.00 -0.08 0.01 0.04 -0.45 0.07 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 -- 390.82437 390.83325 390.83644 X 0.99988 0.00048 -0.01519 Y -0.00024 0.99987 0.01606 Z 0.01519 -0.01605 0.99976 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22162 0.22161 0.22161 Rotational constants (GHZ): 4.61778 4.61768 4.61764 Zero-point vibrational energy 430662.5 (Joules/Mol) 102.93082 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 252.21 398.54 408.50 412.69 516.00 (Kelvin) 518.20 652.30 653.04 654.68 1058.63 1350.84 1351.14 1351.52 1545.49 1547.14 1547.93 1699.89 1701.57 1877.67 1878.50 1879.60 2089.93 2091.29 2092.26 2137.23 2138.28 2139.20 2159.72 2160.17 2174.05 2202.39 2202.77 2203.84 4444.62 4444.84 4445.18 4457.46 4590.37 4590.62 4590.79 4591.63 4592.52 4599.10 4599.17 4599.93 Zero-point correction= 0.164031 (Hartree/Particle) Thermal correction to Energy= 0.170725 Thermal correction to Enthalpy= 0.171669 Thermal correction to Gibbs Free Energy= 0.135038 Sum of electronic and zero-point Energies= -214.017240 Sum of electronic and thermal Energies= -214.010546 Sum of electronic and thermal Enthalpies= -214.009601 Sum of electronic and thermal Free Energies= -214.046233 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.132 24.928 77.097 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.354 18.966 12.679 Vibration 1 0.627 1.873 2.378 Vibration 2 0.678 1.716 1.552 Vibration 3 0.682 1.703 1.510 Vibration 4 0.684 1.698 1.493 Vibration 5 0.733 1.557 1.128 Vibration 6 0.735 1.554 1.121 Vibration 7 0.812 1.353 0.786 Vibration 8 0.812 1.352 0.784 Vibration 9 0.813 1.350 0.781 Q Log10(Q) Ln(Q) Total Bot 0.770907D-62 -62.112998 -143.020463 Total V=0 0.216633D+14 13.335724 30.706639 Vib (Bot) 0.351573D-74 -74.453985 -171.436635 Vib (Bot) 1 0.114762D+01 0.059799 0.137693 Vib (Bot) 2 0.695185D+00 -0.157899 -0.363577 Vib (Bot) 3 0.675755D+00 -0.170211 -0.391925 Vib (Bot) 4 0.667842D+00 -0.175327 -0.403704 Vib (Bot) 5 0.511536D+00 -0.291124 -0.670337 Vib (Bot) 6 0.508845D+00 -0.293414 -0.675612 Vib (Bot) 7 0.377208D+00 -0.423419 -0.974958 Vib (Bot) 8 0.376623D+00 -0.424093 -0.976510 Vib (Bot) 9 0.375331D+00 -0.425586 -0.979947 Vib (V=0) 0.987956D+01 0.994738 2.290468 Vib (V=0) 1 0.175181D+01 0.243488 0.560652 Vib (V=0) 2 0.135632D+01 0.132362 0.304775 Vib (V=0) 3 0.134062D+01 0.127306 0.293133 Vib (V=0) 4 0.133427D+01 0.125245 0.288387 Vib (V=0) 5 0.121531D+01 0.084687 0.195000 Vib (V=0) 6 0.121339D+01 0.084000 0.193417 Vib (V=0) 7 0.112633D+01 0.051665 0.118962 Vib (V=0) 8 0.112598D+01 0.051529 0.118650 Vib (V=0) 9 0.112520D+01 0.051229 0.117960 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874642D+05 4.941831 11.378985 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000046851 -0.000015210 0.000015397 2 6 0.000081876 0.000057603 0.000080292 3 1 0.000026686 -0.000132984 -0.000060085 4 1 -0.000094026 -0.000015501 0.000098446 5 1 -0.000000925 0.000067034 -0.000111889 6 6 -0.000024019 -0.000056631 -0.000013065 7 1 -0.000109768 -0.000037720 0.000100928 8 1 0.000118734 0.000034944 0.000046847 9 1 0.000029385 0.000047576 -0.000126745 10 6 -0.000144818 0.000019401 0.000097243 11 1 0.000025139 -0.000159947 -0.000028066 12 1 -0.000013768 0.000089077 -0.000163596 13 1 0.000130835 0.000077080 0.000069735 14 6 0.000035029 0.000041532 -0.000077104 15 1 0.000026911 -0.000118732 -0.000058280 16 1 0.000080589 0.000062436 0.000098433 17 1 -0.000121010 0.000040041 0.000031509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163596 RMS 0.000079987 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 --- 0.00117 0.00312 0.00327 0.00332 0.01055 Eigenvalues --- 0.01065 0.01691 0.01697 0.01706 0.05287 Eigenvalues --- 0.06347 0.06365 0.06365 0.06835 0.06844 Eigenvalues --- 0.06860 0.07887 0.07897 0.10811 0.10812 Eigenvalues --- 0.10816 0.11193 0.11199 0.11207 0.13237 Eigenvalues --- 0.13243 0.19569 0.19571 0.19581 0.23933 Eigenvalues --- 0.42144 0.42182 0.42188 0.61926 0.67099 Eigenvalues --- 0.67129 0.67160 0.78000 0.78009 0.78018 Eigenvalues --- 0.90695 0.90729 0.90748 0.94208 0.94220 Angle between quadratic step and forces= 80.36 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000009 0.000021 -0.000030 -0.000017 -0.000030 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00001 -0.00005 0.00000 0.00006 0.00006 0.00006 Y1 0.00000 -0.00002 0.00000 -0.00003 -0.00002 -0.00002 Z1 -0.00003 0.00002 0.00000 0.00006 0.00008 0.00005 X2 -2.19352 0.00008 0.00000 -0.00004 -0.00007 -2.19359 Y2 -1.02535 0.00006 0.00000 0.00027 0.00041 -1.02494 Z2 -1.50775 0.00008 0.00000 0.00006 0.00004 -1.50772 X3 -1.88823 0.00003 0.00000 0.00424 0.00409 -1.88414 Y3 -3.03379 -0.00013 0.00000 0.00193 0.00205 -3.03173 Z3 -1.84761 -0.00006 0.00000 -0.00838 -0.00839 -1.85600 X4 -3.92901 -0.00009 0.00000 0.00096 0.00092 -3.92809 Y4 -0.74683 -0.00002 0.00000 -0.00811 -0.00786 -0.75469 Z4 -0.43396 0.00010 0.00000 0.00451 0.00446 -0.42950 X5 -2.30184 0.00000 0.00000 -0.00543 -0.00538 -2.30722 Y5 -0.01464 0.00007 0.00000 0.00682 0.00696 -0.00768 Z5 -3.29919 -0.00011 0.00000 0.00365 0.00364 -3.29555 X6 -0.39845 -0.00002 0.00000 0.00092 0.00108 -0.39737 Y6 2.78222 -0.00006 0.00000 0.00022 0.00026 2.78248 Z6 0.48629 -0.00001 0.00000 -0.00026 -0.00025 0.48604 X7 -2.14810 -0.00011 0.00000 0.00100 0.00116 -2.14695 Y7 3.03036 -0.00004 0.00000 0.00040 0.00054 3.03090 Z7 1.54441 0.00010 0.00000 0.00053 0.00052 1.54493 X8 1.19381 0.00012 0.00000 0.00193 0.00212 1.19593 Y8 3.50357 0.00003 0.00000 -0.00032 -0.00038 3.50319 Z8 1.57572 0.00005 0.00000 -0.00069 -0.00065 1.57507 X9 -0.52058 0.00003 0.00000 0.00152 0.00177 -0.51881 Y9 3.76418 0.00005 0.00000 0.00004 0.00008 3.76426 Z9 -1.32018 -0.00013 0.00000 -0.00081 -0.00080 -1.32098 X10 2.41827 -0.00014 0.00000 -0.00008 -0.00008 2.41819 Y10 -0.37218 0.00002 0.00000 -0.00074 -0.00088 -0.37306 Z10 -1.46616 0.00010 0.00000 0.00006 0.00012 -1.46604 X11 2.68837 0.00003 0.00000 0.00169 0.00158 2.68995 Y11 -2.38547 -0.00016 0.00000 -0.00161 -0.00176 -2.38723 Z11 -1.80705 -0.00003 0.00000 0.00378 0.00385 -1.80320 X12 2.27372 -0.00001 0.00000 -0.00154 -0.00145 2.27227 Y12 0.63402 0.00009 0.00000 -0.00418 -0.00431 0.62971 Z12 -3.25758 -0.00016 0.00000 -0.00236 -0.00230 -3.25988 X13 3.98899 0.00013 0.00000 0.00013 0.00016 3.98914 Y13 0.37385 0.00008 0.00000 0.00306 0.00283 0.37668 Z13 -0.36218 0.00007 0.00000 -0.00194 -0.00185 -0.36403 X14 0.17369 0.00004 0.00000 -0.00089 -0.00101 0.17268 Y14 -1.38469 0.00004 0.00000 0.00037 0.00037 -1.38432 Z14 2.48764 -0.00008 0.00000 0.00033 0.00035 2.48800 X15 0.46029 0.00003 0.00000 0.00092 0.00068 0.46097 Y15 -3.39023 -0.00012 0.00000 0.00027 0.00025 -3.38999 Z15 2.11595 -0.00006 0.00000 0.00037 0.00040 2.11635 X16 1.76237 0.00008 0.00000 -0.00266 -0.00276 1.75961 Y16 -0.63140 0.00006 0.00000 0.00196 0.00187 -0.62954 Z16 3.56056 0.00010 0.00000 0.00255 0.00260 3.56316 X17 -1.57971 -0.00012 0.00000 -0.00272 -0.00285 -1.58256 Y17 -1.10362 0.00004 0.00000 -0.00050 -0.00040 -1.10402 Z17 3.53123 0.00003 0.00000 -0.00181 -0.00181 3.52942 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.008388 0.001800 NO RMS Displacement 0.002681 0.001200 NO Predicted change in Energy=-8.970178D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-011|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| HMR17|10-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conne ctivity||tetramethylammonium freq||1,1|N,-0.000003,0.,-0.000014|C,-1.1 60761,-0.542592,-0.797869|H,-0.999209,-1.60541,-0.977713|H,-2.079142,- 0.395206,-0.22964|H,-1.218081,-0.007746,-1.745856|C,-0.210851,1.472287 ,0.257331|H,-1.136728,1.603597,0.817266|H,0.631736,1.854011,0.833834|H ,-0.275478,1.99192,-0.698609|C,1.279695,-0.19695,-0.775861|H,1.422626, -1.262336,-0.95625|H,1.203201,0.335509,-1.723838|H,2.110881,0.197835,- 0.191656|C,0.091915,-0.732747,1.316404|H,0.243574,-1.794035,1.119713|H ,0.932606,-0.334124,1.884167|H,-0.835948,-0.584009,1.868646||Version=E 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PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 1 minutes 55.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 10 15:54:05 2019.