Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8968. 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 23-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\vm3717\Desktop\3rdyearlab\N(CH3)4+_FREQUENCY.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop= (nbo,full) ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------- N(CH3)4+_FREQUENCY_VM --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.00001 0. 0. C 0.6352 -0.35224 1.32309 H 0.41017 -1.39312 1.55675 H 1.71354 -0.21139 1.24555 H 0.22765 0.30065 2.09531 C 0.55597 -0.89648 -1.0795 H 0.33225 -1.93331 -0.82727 H 0.09094 -0.63449 -2.03018 H 1.63483 -0.75071 -1.13853 C 0.30317 1.43986 -0.33616 H -0.15932 1.68398 -1.29282 H -0.10245 2.0786 0.4488 H 1.38406 1.56733 -0.40033 C -1.49435 -0.19115 0.09258 H -1.88576 0.46002 0.87454 H -1.94325 0.0659 -0.86716 H -1.70257 -1.23344 0.33533 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 -0.000010 -0.000001 0.000002 2 6 0 0.635204 -0.352235 1.323088 3 1 0 0.410166 -1.393122 1.556754 4 1 0 1.713543 -0.211386 1.245547 5 1 0 0.227647 0.300647 2.095310 6 6 0 0.555967 -0.896484 -1.079503 7 1 0 0.332249 -1.933310 -0.827273 8 1 0 0.090942 -0.634491 -2.030181 9 1 0 1.634830 -0.750710 -1.138529 10 6 0 0.303170 1.439860 -0.336161 11 1 0 -0.159319 1.683983 -1.292816 12 1 0 -0.102449 2.078604 0.448796 13 1 0 1.384060 1.567330 -0.400329 14 6 0 -1.494345 -0.191145 0.092578 15 1 0 -1.885761 0.460024 0.874535 16 1 0 -1.943246 0.065902 -0.867162 17 1 0 -1.702569 -1.233444 0.335328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509345 0.000000 3 H 2.128969 1.090270 0.000000 4 H 2.128927 1.090260 1.786656 0.000000 5 H 2.128975 1.090268 1.786675 1.786662 0.000000 6 C 1.509345 2.464737 2.686589 2.686112 3.408864 7 H 2.128958 2.686193 2.445702 3.028131 3.680081 8 H 2.128965 3.408856 3.680153 3.679979 4.232357 9 H 2.128971 2.686558 3.029364 2.445585 3.680113 10 C 1.509345 2.464743 3.408865 2.686553 2.686180 11 H 2.128981 3.408871 4.232368 3.680125 3.680049 12 H 2.128969 2.686540 3.680112 3.029306 2.445629 13 H 2.128953 2.686202 3.680071 2.445669 3.028199 14 C 1.509352 2.464769 2.686210 3.408855 2.686643 15 H 2.128964 2.686304 3.028342 3.680140 2.445851 16 H 2.128963 3.408876 3.680036 4.232320 3.680234 17 H 2.128974 2.686519 2.445614 3.680071 3.029308 6 7 8 9 10 6 C 0.000000 7 H 1.090265 0.000000 8 H 1.090265 1.786658 0.000000 9 H 1.090266 1.786656 1.786656 0.000000 10 C 2.464745 3.408858 2.686573 2.686207 0.000000 11 H 2.686251 3.680106 2.445743 3.028284 1.090266 12 H 3.408865 4.232348 3.680165 3.680048 1.090265 13 H 2.686521 3.680091 3.029288 2.445636 1.090270 14 C 2.464763 2.686580 2.686223 3.408882 2.464763 15 H 3.408873 3.680186 3.680040 4.232359 2.686500 16 H 2.686511 3.029244 2.445626 3.680098 2.686281 17 H 2.686312 2.445800 3.028376 3.680152 3.408877 11 12 13 14 15 11 H 0.000000 12 H 1.786665 0.000000 13 H 1.786662 1.786651 0.000000 14 C 2.686581 2.686266 3.408872 0.000000 15 H 3.029206 2.445661 3.680100 1.090268 0.000000 16 H 2.445764 3.028407 3.680107 1.090269 1.786658 17 H 3.680198 3.680071 4.232352 1.090262 1.786655 16 17 16 H 0.000000 17 H 1.786675 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 -0.000010 -0.000001 0.000002 2 6 0 0.629781 -0.333244 1.330579 3 1 0 0.401672 -1.369949 1.579369 4 1 0 1.708688 -0.195873 1.254719 5 1 0 0.220921 0.332260 2.091251 6 6 0 0.557824 -0.914101 -1.063655 7 1 0 0.330979 -1.946463 -0.796361 8 1 0 0.096715 -0.665736 -2.019883 9 1 0 1.637200 -0.771523 -1.121076 10 6 0 0.307463 1.433894 -0.357110 11 1 0 -0.151127 1.664294 -1.319031 12 1 0 -0.099534 2.085453 0.416520 13 1 0 1.388845 1.558087 -0.419384 14 6 0 -1.495071 -0.186553 0.090188 15 1 0 -1.887828 0.477353 0.860678 16 1 0 -1.940035 0.056693 -0.874968 17 1 0 -1.706401 -1.224566 0.348142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177444 4.6176973 4.6176763 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 213.0921435737 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181273046 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=43405177. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.43D-15 1.85D-09 XBig12= 2.57D+01 1.80D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.43D-15 1.85D-09 XBig12= 7.43D-01 1.80D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.29D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.77D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.33D-06. 11 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.40D-13 1.25D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 1.88D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 269 with 54 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64881 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19650 -0.92555 -0.92555 -0.92555 -0.80744 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62245 -0.62245 Alpha occ. eigenvalues -- -0.58031 -0.58031 -0.58031 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06861 -0.06665 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01167 -0.01166 Alpha virt. eigenvalues -- -0.00426 -0.00425 -0.00425 0.03884 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29167 0.29167 0.29167 0.29684 Alpha virt. eigenvalues -- 0.29684 0.37135 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54822 0.54822 0.54823 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67851 0.67852 0.67961 Alpha virt. eigenvalues -- 0.73000 0.73115 0.73115 0.73115 0.73819 Alpha virt. eigenvalues -- 0.73820 0.77908 0.77908 0.77908 1.03589 Alpha virt. eigenvalues -- 1.03590 1.27495 1.27496 1.27497 1.30288 Alpha virt. eigenvalues -- 1.30289 1.30289 1.58822 1.61885 1.61885 Alpha virt. eigenvalues -- 1.61885 1.63897 1.63898 1.69278 1.69278 Alpha virt. eigenvalues -- 1.69279 1.82221 1.82221 1.82221 1.83658 Alpha virt. eigenvalues -- 1.86848 1.86848 1.86849 1.90600 1.91309 Alpha virt. eigenvalues -- 1.91309 1.91309 1.92358 1.92359 2.10490 Alpha virt. eigenvalues -- 2.10491 2.10491 2.21811 2.21812 2.21812 Alpha virt. eigenvalues -- 2.40708 2.40710 2.44135 2.44136 2.44136 Alpha virt. eigenvalues -- 2.47234 2.47833 2.47833 2.47834 2.66389 Alpha virt. eigenvalues -- 2.66390 2.66390 2.71252 2.71253 2.75264 Alpha virt. eigenvalues -- 2.75264 2.75264 2.95955 3.03733 3.03734 Alpha virt. eigenvalues -- 3.03734 3.20506 3.20506 3.20507 3.23308 Alpha virt. eigenvalues -- 3.23308 3.23309 3.32440 3.32440 3.96336 Alpha virt. eigenvalues -- 4.31133 4.33174 4.33175 4.33175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64881 -10.41437 -10.41437 -10.41437 -10.41435 1 1 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 2 2S 0.03465 0.00001 0.00000 0.00000 0.00050 3 2PX 0.00000 -0.00002 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00001 -0.00001 0.00000 5 2PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 6 3S 0.00362 0.00001 0.00000 -0.00001 0.00109 7 3PX 0.00000 -0.00066 -0.00011 0.00011 0.00001 8 3PY 0.00000 -0.00016 0.00051 -0.00043 0.00000 9 3PZ 0.00000 -0.00001 -0.00044 -0.00052 0.00000 10 4XX -0.00835 -0.00034 0.00003 0.00004 -0.00024 11 4YY -0.00835 0.00017 -0.00027 0.00001 -0.00025 12 4ZZ -0.00835 0.00016 0.00024 -0.00004 -0.00025 13 4XY 0.00000 -0.00005 -0.00011 0.00012 0.00000 14 4XZ 0.00000 0.00005 0.00015 0.00018 0.00000 15 4YZ 0.00000 -0.00003 0.00002 -0.00027 0.00000 16 2 C 1S 0.00000 -0.31070 -0.69163 -0.40403 0.49789 17 2S -0.00003 -0.01574 -0.03502 -0.02045 0.02441 18 2PX -0.00011 0.00025 0.00024 0.00010 -0.00016 19 2PY 0.00006 -0.00001 -0.00023 0.00003 0.00008 20 2PZ -0.00024 0.00021 0.00055 0.00038 -0.00033 21 3S -0.00017 0.00546 0.01207 0.00702 -0.00555 22 3PX 0.00003 -0.00154 -0.00028 0.00025 -0.00011 23 3PY -0.00001 -0.00036 0.00118 -0.00098 0.00006 24 3PZ 0.00006 -0.00005 -0.00107 -0.00122 -0.00028 25 4XX 0.00006 0.00284 0.00606 0.00352 -0.00459 26 4YY 0.00002 0.00267 0.00611 0.00351 -0.00459 27 4ZZ 0.00021 0.00272 0.00616 0.00369 -0.00458 28 4XY -0.00003 -0.00001 -0.00002 0.00000 0.00000 29 4XZ 0.00011 0.00009 0.00005 0.00001 0.00000 30 4YZ -0.00006 0.00001 -0.00010 0.00007 0.00000 31 3 H 1S -0.00002 -0.00010 0.00008 -0.00010 -0.00015 32 2S -0.00004 -0.00128 -0.00131 -0.00152 0.00108 33 3PX 0.00002 0.00010 0.00006 -0.00002 -0.00001 34 3PY -0.00003 0.00003 0.00012 0.00009 -0.00006 35 3PZ 0.00005 -0.00001 0.00001 0.00006 0.00003 36 4 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 37 2S -0.00004 -0.00005 -0.00200 -0.00130 0.00107 38 3PX 0.00004 -0.00006 -0.00011 -0.00007 0.00007 39 3PY -0.00001 0.00000 -0.00009 0.00006 0.00001 40 3PZ 0.00004 0.00001 0.00006 0.00007 0.00001 41 5 H 1S -0.00002 -0.00007 -0.00007 0.00013 -0.00015 42 2S -0.00004 -0.00110 -0.00208 -0.00033 0.00109 43 3PX 0.00001 0.00011 0.00005 0.00005 -0.00002 44 3PY 0.00000 0.00001 -0.00014 -0.00004 0.00003 45 3PZ 0.00005 -0.00002 -0.00002 -0.00005 0.00006 46 6 C 1S 0.00000 -0.17106 -0.04640 0.83552 0.50647 47 2S -0.00003 -0.00867 -0.00235 0.04231 0.02485 48 2PX -0.00010 0.00020 0.00004 -0.00025 -0.00014 49 2PY 0.00016 -0.00004 -0.00014 0.00047 0.00023 50 2PZ 0.00019 -0.00009 0.00008 0.00055 0.00027 51 3S -0.00017 0.00302 0.00081 -0.01460 -0.00570 52 3PX 0.00002 -0.00154 -0.00027 0.00028 -0.00009 53 3PY -0.00004 -0.00036 0.00117 -0.00103 0.00018 54 3PZ -0.00005 -0.00001 -0.00102 -0.00124 0.00021 55 4XX 0.00005 0.00161 0.00041 -0.00732 -0.00466 56 4YY 0.00011 0.00145 0.00053 -0.00740 -0.00466 57 4ZZ 0.00014 0.00147 0.00029 -0.00743 -0.00466 58 4XY -0.00007 -0.00004 -0.00002 0.00004 0.00000 59 4XZ -0.00008 -0.00008 -0.00001 0.00004 0.00000 60 4YZ 0.00013 0.00000 0.00001 -0.00010 0.00001 61 7 H 1S -0.00002 -0.00009 0.00014 0.00001 -0.00015 62 2S -0.00004 -0.00087 0.00058 0.00213 0.00111 63 3PX 0.00001 0.00010 0.00004 -0.00005 -0.00001 64 3PY -0.00004 0.00001 0.00002 -0.00012 -0.00007 65 3PZ -0.00003 0.00001 0.00004 0.00011 0.00001 66 8 H 1S -0.00002 -0.00008 -0.00014 0.00000 -0.00015 67 2S -0.00004 -0.00083 -0.00084 0.00206 0.00111 68 3PX 0.00001 0.00009 -0.00002 -0.00009 -0.00002 69 3PY -0.00002 0.00003 -0.00005 0.00010 0.00001 70 3PZ -0.00005 -0.00001 0.00000 -0.00010 -0.00006 71 9 H 1S -0.00002 0.00015 0.00000 0.00005 -0.00015 72 2S -0.00004 0.00036 -0.00011 0.00235 0.00109 73 3PX 0.00003 -0.00004 0.00001 0.00014 0.00007 74 3PY -0.00003 0.00000 -0.00008 0.00008 0.00000 75 3PZ -0.00003 0.00001 0.00007 0.00006 -0.00001 76 10 C 1S 0.00000 -0.35106 0.71043 -0.33370 0.49669 77 2S -0.00003 -0.01778 0.03597 -0.01689 0.02435 78 2PX -0.00005 0.00020 -0.00008 0.00003 -0.00008 79 2PY -0.00026 0.00028 -0.00061 0.00033 -0.00035 80 2PZ 0.00006 -0.00006 0.00022 0.00006 0.00009 81 3S -0.00017 0.00616 -0.01238 0.00579 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3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 14 C 1S 2.05255 107 2S -0.01294 0.31571 108 2PX 0.00000 0.00000 0.30400 109 2PY 0.00000 0.00000 0.00000 0.43622 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.43782 111 3S -0.03273 0.23339 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.04935 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.11354 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.11431 115 4XX -0.00111 -0.00599 0.00000 0.00000 0.00000 116 4YY -0.00111 -0.00549 0.00000 0.00000 0.00000 117 4ZZ -0.00111 -0.00548 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S -0.00191 0.03120 0.01154 0.03818 0.05074 122 2S -0.00100 0.01455 0.00596 0.02019 0.02678 123 3PX -0.00003 0.00035 0.00019 0.00045 0.00068 124 3PY -0.00010 0.00117 0.00029 -0.00008 0.00137 125 3PZ -0.00013 0.00156 0.00049 0.00143 -0.00001 126 16 H 1S -0.00191 0.03120 0.01506 0.00521 0.08018 127 2S -0.00100 0.01455 0.00781 0.00276 0.04236 128 3PX -0.00004 0.00045 0.00010 0.00007 0.00126 129 3PY -0.00001 0.00016 0.00004 0.00086 0.00028 130 3PZ -0.00021 0.00246 0.00090 0.00030 0.00101 131 17 H 1S -0.00191 0.03120 0.00292 0.09189 0.00564 132 2S -0.00100 0.01455 0.00147 0.04848 0.00297 133 3PX -0.00001 0.00009 0.00050 0.00046 0.00003 134 3PY -0.00024 0.00282 0.00027 0.00192 0.00039 135 3PZ -0.00001 0.00017 0.00002 0.00040 0.00082 111 112 113 114 115 111 3S 0.29853 112 3PX 0.00000 0.02788 113 3PY 0.00000 0.00000 0.09249 114 3PZ 0.00000 0.00000 0.00000 0.09327 115 4XX -0.00760 0.00000 0.00000 0.00000 0.00256 116 4YY -0.00262 0.00000 0.00000 0.00000 -0.00022 117 4ZZ -0.00256 0.00000 0.00000 0.00000 -0.00017 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.04380 0.00484 0.02506 0.03228 -0.00127 122 2S 0.02314 0.00418 0.02073 0.02676 -0.00165 123 3PX 0.00016 0.00010 0.00010 0.00016 -0.00001 124 3PY 0.00069 0.00003 0.00010 0.00031 -0.00005 125 3PZ 0.00089 0.00008 0.00033 0.00000 -0.00005 126 16 H 1S 0.04380 0.00677 0.00354 0.05187 -0.00125 127 2S 0.02314 0.00580 0.00292 0.04296 -0.00147 128 3PX 0.00022 0.00006 0.00001 0.00028 -0.00001 129 3PY 0.00010 0.00000 0.00060 0.00006 -0.00001 130 3PZ 0.00143 0.00014 0.00007 -0.00001 -0.00009 131 17 H 1S 0.04380 0.00049 0.05816 0.00352 -0.00122 132 2S 0.02314 0.00050 0.04825 0.00292 -0.00208 133 3PX 0.00003 0.00023 0.00011 0.00001 -0.00001 134 3PY 0.00162 0.00003 0.00007 0.00009 -0.00007 135 3PZ 0.00010 0.00000 0.00009 0.00059 0.00000 116 117 118 119 120 116 4YY 0.00145 117 4ZZ 0.00001 0.00129 118 4XY 0.00000 0.00000 0.00055 119 4XZ 0.00000 0.00000 0.00000 0.00075 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00080 121 15 H 1S -0.00037 0.00026 0.00058 0.00077 0.00280 122 2S -0.00001 0.00077 0.00012 0.00015 0.00050 123 3PX -0.00002 -0.00003 0.00000 -0.00002 0.00005 124 3PY 0.00000 -0.00006 0.00000 0.00002 0.00001 125 3PZ -0.00008 0.00001 0.00002 0.00000 0.00003 126 16 H 1S -0.00119 0.00288 0.00010 0.00161 0.00061 127 2S -0.00195 0.00285 0.00002 0.00032 0.00011 128 3PX -0.00002 0.00000 0.00000 -0.00001 0.00002 129 3PY -0.00001 -0.00002 0.00001 0.00001 -0.00006 130 3PZ -0.00004 0.00003 0.00001 0.00003 0.00000 131 17 H 1S 0.00412 -0.00120 0.00032 0.00002 0.00074 132 2S 0.00369 -0.00193 0.00007 0.00000 0.00014 133 3PX 0.00001 -0.00001 -0.00003 0.00000 0.00001 134 3PY 0.00005 -0.00005 0.00000 0.00000 0.00001 135 3PZ -0.00001 0.00000 0.00000 0.00001 -0.00006 121 122 123 124 125 121 15 H 1S 0.21392 122 2S 0.09196 0.10135 123 3PX 0.00000 0.00000 0.00016 124 3PY 0.00000 0.00000 0.00000 0.00025 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00031 126 16 H 1S -0.00040 -0.00527 0.00000 0.00000 0.00009 127 2S -0.00527 -0.01262 0.00001 -0.00004 0.00020 128 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 129 3PY 0.00001 0.00006 0.00000 0.00000 0.00000 130 3PZ 0.00007 0.00012 0.00000 0.00000 0.00001 131 17 H 1S -0.00040 -0.00527 0.00000 0.00009 0.00000 132 2S -0.00527 -0.01262 -0.00001 0.00023 -0.00005 133 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 134 3PY 0.00006 0.00007 0.00000 0.00001 0.00000 135 3PZ 0.00002 0.00008 0.00000 0.00000 0.00000 126 127 128 129 130 126 16 H 1S 0.21392 127 2S 0.09196 0.10135 128 3PX 0.00000 0.00000 0.00018 129 3PY 0.00000 0.00000 0.00000 0.00015 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00040 131 17 H 1S -0.00040 -0.00527 0.00000 0.00007 0.00002 132 2S -0.00527 -0.01262 -0.00002 0.00022 -0.00003 133 3PX 0.00001 0.00002 0.00000 0.00000 0.00000 134 3PY 0.00002 -0.00004 0.00000 0.00000 0.00000 135 3PZ 0.00006 0.00019 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.21392 132 2S 0.09196 0.10134 133 3PX 0.00000 0.00000 0.00011 134 3PY 0.00000 0.00000 0.00000 0.00046 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00015 Gross orbital populations: 1 1 1 N 1S 1.99176 2 2S 0.77962 3 2PX 0.82474 4 2PY 0.82474 5 2PZ 0.82474 6 3S 0.88661 7 3PX 0.41421 8 3PY 0.41421 9 3PZ 0.41421 10 4XX -0.00221 11 4YY -0.00252 12 4ZZ -0.00302 13 4XY 0.00908 14 4XZ 0.01006 15 4YZ 0.01068 16 2 C 1S 1.99207 17 2S 0.69480 18 2PX 0.72992 19 2PY 0.75590 20 2PZ 0.60498 21 3S 0.60783 22 3PX 0.30871 23 3PY 0.33906 24 3PZ 0.16276 25 4XX -0.00688 26 4YY -0.00778 27 4ZZ -0.00494 28 4XY 0.00322 29 4XZ 0.00800 30 4YZ 0.00799 31 3 H 1S 0.52573 32 2S 0.28078 33 3PX 0.00226 34 3PY 0.00750 35 3PZ 0.00210 36 4 H 1S 0.52574 37 2S 0.28078 38 3PX 0.00805 39 3PY 0.00230 40 3PZ 0.00151 41 5 H 1S 0.52573 42 2S 0.28078 43 3PX 0.00271 44 3PY 0.00413 45 3PZ 0.00502 46 6 C 1S 1.99207 47 2S 0.69480 48 2PX 0.73770 49 2PY 0.69001 50 2PZ 0.66310 51 3S 0.60783 52 3PX 0.31780 53 3PY 0.26208 54 3PZ 0.23066 55 4XX -0.00698 56 4YY -0.00677 57 4ZZ -0.00705 58 4XY 0.00423 59 4XZ 0.00665 60 4YZ 0.00953 61 7 H 1S 0.52573 62 2S 0.28078 63 3PX 0.00230 64 3PY 0.00761 65 3PZ 0.00194 66 8 H 1S 0.52573 67 2S 0.28078 68 3PX 0.00295 69 3PY 0.00206 70 3PZ 0.00684 71 9 H 1S 0.52573 72 2S 0.28078 73 3PX 0.00803 74 3PY 0.00194 75 3PZ 0.00189 76 10 C 1S 1.99207 77 2S 0.69480 78 2PX 0.75740 79 2PY 0.57900 80 2PZ 0.75440 81 3S 0.60783 82 3PX 0.34081 83 3PY 0.13241 84 3PZ 0.33731 85 4XX -0.00717 86 4YY -0.00275 87 4ZZ -0.00875 88 4XY 0.00503 89 4XZ 0.00486 90 4YZ 0.00839 91 11 H 1S 0.52573 92 2S 0.28078 93 3PX 0.00312 94 3PY 0.00194 95 3PZ 0.00680 96 12 H 1S 0.52573 97 2S 0.28078 98 3PX 0.00293 99 3PY 0.00413 100 3PZ 0.00481 101 13 H 1S 0.52573 102 2S 0.28078 103 3PX 0.00794 104 3PY 0.00165 105 3PZ 0.00227 106 14 C 1S 1.99207 107 2S 0.69480 108 2PX 0.56270 109 2PY 0.76284 110 2PZ 0.76526 111 3S 0.60783 112 3PX 0.11338 113 3PY 0.34716 114 3PZ 0.34999 115 4XX -0.00130 116 4YY -0.00782 117 4ZZ -0.00882 118 4XY 0.00491 119 4XZ 0.00673 120 4YZ 0.00591 121 15 H 1S 0.52573 122 2S 0.28078 123 3PX 0.00253 124 3PY 0.00423 125 3PZ 0.00510 126 16 H 1S 0.52573 127 2S 0.28078 128 3PX 0.00279 129 3PY 0.00252 130 3PZ 0.00655 131 17 H 1S 0.52573 132 2S 0.28078 133 3PX 0.00182 134 3PY 0.00743 135 3PZ 0.00261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780234 0.240688 -0.028839 -0.028842 -0.028839 0.240692 2 C 0.240688 4.928825 0.390105 0.390107 0.390106 -0.045939 3 H -0.028839 0.390105 0.499907 -0.023034 -0.023032 -0.002993 4 H -0.028842 0.390107 -0.023034 0.499914 -0.023034 -0.002990 5 H -0.028839 0.390106 -0.023032 -0.023034 0.499904 0.003863 6 C 0.240692 -0.045939 -0.002993 -0.002990 0.003863 4.928821 7 H -0.028840 -0.002989 0.003156 -0.000390 0.000011 0.390106 8 H -0.028839 0.003863 0.000010 0.000011 -0.000192 0.390106 9 H -0.028839 -0.002993 -0.000388 0.003156 0.000010 0.390106 10 C 0.240690 -0.045942 0.003863 -0.002993 -0.002990 -0.045940 11 H -0.028839 0.003863 -0.000192 0.000010 0.000011 -0.002989 12 H -0.028838 -0.002993 0.000010 -0.000388 0.003156 0.003863 13 H -0.028840 -0.002990 0.000011 0.003156 -0.000390 -0.002993 14 C 0.240687 -0.045937 -0.002990 0.003863 -0.002992 -0.045938 15 H -0.028839 -0.002989 -0.000389 0.000011 0.003155 0.003863 16 H -0.028840 0.003863 0.000011 -0.000192 0.000010 -0.002993 17 H -0.028838 -0.002993 0.003156 0.000010 -0.000388 -0.002989 7 8 9 10 11 12 1 N -0.028840 -0.028839 -0.028839 0.240690 -0.028839 -0.028838 2 C -0.002989 0.003863 -0.002993 -0.045942 0.003863 -0.002993 3 H 0.003156 0.000010 -0.000388 0.003863 -0.000192 0.000010 4 H -0.000390 0.000011 0.003156 -0.002993 0.000010 -0.000388 5 H 0.000011 -0.000192 0.000010 -0.002990 0.000011 0.003156 6 C 0.390106 0.390106 0.390106 -0.045940 -0.002989 0.003863 7 H 0.499910 -0.023034 -0.023034 0.003863 0.000011 -0.000192 8 H -0.023034 0.499908 -0.023034 -0.002992 0.003155 0.000010 9 H -0.023034 -0.023034 0.499909 -0.002990 -0.000389 0.000011 10 C 0.003863 -0.002992 -0.002990 4.928822 0.390106 0.390105 11 H 0.000011 0.003155 -0.000389 0.390106 0.499906 -0.023034 12 H -0.000192 0.000010 0.000011 0.390105 -0.023034 0.499911 13 H 0.000010 -0.000388 0.003156 0.390106 -0.023034 -0.023035 14 C -0.002992 -0.002990 0.003863 -0.045937 -0.002992 -0.002990 15 H 0.000010 0.000011 -0.000192 -0.002993 -0.000388 0.003156 16 H -0.000388 0.003156 0.000010 -0.002989 0.003155 -0.000389 17 H 0.003155 -0.000389 0.000011 0.003863 0.000010 0.000011 13 14 15 16 17 1 N -0.028840 0.240687 -0.028839 -0.028840 -0.028838 2 C -0.002990 -0.045937 -0.002989 0.003863 -0.002993 3 H 0.000011 -0.002990 -0.000389 0.000011 0.003156 4 H 0.003156 0.003863 0.000011 -0.000192 0.000010 5 H -0.000390 -0.002992 0.003155 0.000010 -0.000388 6 C -0.002993 -0.045938 0.003863 -0.002993 -0.002989 7 H 0.000010 -0.002992 0.000010 -0.000388 0.003155 8 H -0.000388 -0.002990 0.000011 0.003156 -0.000389 9 H 0.003156 0.003863 -0.000192 0.000010 0.000011 10 C 0.390106 -0.045937 -0.002993 -0.002989 0.003863 11 H -0.023034 -0.002992 -0.000388 0.003155 0.000010 12 H -0.023035 -0.002990 0.003156 -0.000389 0.000011 13 H 0.499914 0.003863 0.000010 0.000011 -0.000192 14 C 0.003863 4.928816 0.390105 0.390105 0.390106 15 H 0.000010 0.390105 0.499911 -0.023035 -0.023034 16 H 0.000011 0.390105 -0.023035 0.499910 -0.023032 17 H -0.000192 0.390106 -0.023034 -0.023032 0.499905 Mulliken charges: 1 1 N -0.396919 2 C -0.195655 3 H 0.181629 4 H 0.181625 5 H 0.181631 6 C -0.195656 7 H 0.181628 8 H 0.181628 9 H 0.181628 10 C -0.195653 11 H 0.181630 12 H 0.181626 13 H 0.181625 14 C -0.195651 15 H 0.181628 16 H 0.181627 17 H 0.181630 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.396919 2 C 0.349229 6 C 0.349228 10 C 0.349228 14 C 0.349234 APT charges: 1 1 N -0.363091 2 C 0.190906 3 H 0.049960 4 H 0.049957 5 H 0.049960 6 C 0.190895 7 H 0.049956 8 H 0.049961 9 H 0.049958 10 C 0.190897 11 H 0.049963 12 H 0.049955 13 H 0.049963 14 C 0.190888 15 H 0.049958 16 H 0.049957 17 H 0.049959 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.363091 2 C 0.340781 6 C 0.340769 10 C 0.340778 14 C 0.340762 Electronic spatial extent (au): = 447.1088 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8385 YY= -25.8385 ZZ= -25.8385 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0749 YYY= 0.7966 ZZZ= 0.4117 XYY= 0.4151 XXY= -0.2599 XXZ= 0.1353 XZZ= 0.6595 YZZ= -0.5367 YYZ= -0.5471 XYZ= 0.0488 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.8409 YYYY= -170.1663 ZZZZ= -172.2738 XXXY= 1.7558 XXXZ= -0.6816 YYYX= 1.9368 YYYZ= -1.2048 ZZZX= 3.3090 ZZZY= 1.0359 XXYY= -61.1638 XXZZ= -59.0547 YYZZ= -57.7248 XXYZ= 0.1686 YYXZ= -2.6281 ZZXY= -3.6928 N-N= 2.130921435737D+02 E-N=-9.116439910661D+02 KE= 2.120109450911D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648810 21.960527 2 O -10.414367 15.884883 3 O -10.414366 15.884884 4 O -10.414366 15.884883 5 O -10.414348 15.880954 6 O -1.196505 1.779545 7 O -0.925554 1.425132 8 O -0.925552 1.425137 9 O -0.925552 1.425139 10 O -0.807438 1.477317 11 O -0.698965 1.209899 12 O -0.698964 1.209905 13 O -0.698963 1.209906 14 O -0.622448 1.005144 15 O -0.622446 1.005147 16 O -0.580314 1.123445 17 O -0.580314 1.123446 18 O -0.580313 1.123446 19 O -0.579342 1.322245 20 O -0.579341 1.322244 21 O -0.579340 1.322246 22 V -0.133016 1.097330 23 V -0.068614 1.894385 24 V -0.066647 1.236806 25 V -0.066643 1.236834 26 V -0.066642 1.236817 27 V -0.026312 1.422389 28 V -0.026312 1.422405 29 V -0.026311 1.422433 30 V -0.011666 0.925652 31 V -0.011663 0.925652 32 V -0.004257 1.251584 33 V -0.004254 1.251571 34 V -0.004254 1.251573 35 V 0.038836 1.082535 36 V 0.038838 1.082537 37 V 0.038839 1.082536 38 V 0.291668 1.860864 39 V 0.291668 1.860861 40 V 0.291671 1.860872 41 V 0.296836 1.612302 42 V 0.296838 1.612303 43 V 0.371349 2.562413 44 V 0.448438 1.799420 45 V 0.448440 1.799434 46 V 0.448442 1.799431 47 V 0.548222 2.690290 48 V 0.548222 2.690288 49 V 0.548228 2.690283 50 V 0.624792 2.185205 51 V 0.624795 2.185253 52 V 0.624805 2.185380 53 V 0.678508 2.038265 54 V 0.678511 2.038271 55 V 0.678516 2.038159 56 V 0.679614 2.465965 57 V 0.730003 2.007608 58 V 0.731153 2.542657 59 V 0.731154 2.542660 60 V 0.731155 2.542659 61 V 0.738194 2.409475 62 V 0.738196 2.409478 63 V 0.779079 2.514837 64 V 0.779081 2.514833 65 V 0.779084 2.514825 66 V 1.035894 2.366909 67 V 1.035898 2.366916 68 V 1.274949 2.475865 69 V 1.274965 2.475885 70 V 1.274973 2.475896 71 V 1.302884 2.559956 72 V 1.302886 2.559959 73 V 1.302888 2.559962 74 V 1.588221 3.270581 75 V 1.618851 3.118157 76 V 1.618851 3.118181 77 V 1.618855 3.118203 78 V 1.638974 2.948437 79 V 1.638985 2.948447 80 V 1.692776 3.372697 81 V 1.692779 3.372710 82 V 1.692790 3.372646 83 V 1.822208 2.892589 84 V 1.822212 2.892573 85 V 1.822214 2.892578 86 V 1.836578 2.834204 87 V 1.868478 3.234789 88 V 1.868478 3.234790 89 V 1.868494 3.234815 90 V 1.905997 3.698874 91 V 1.913087 3.202259 92 V 1.913091 3.202266 93 V 1.913093 3.202274 94 V 1.923582 3.138704 95 V 1.923586 3.138706 96 V 2.104902 3.465463 97 V 2.104910 3.465471 98 V 2.104914 3.465480 99 V 2.218110 3.347195 100 V 2.218116 3.347204 101 V 2.218118 3.347208 102 V 2.407085 3.679426 103 V 2.407095 3.679440 104 V 2.441349 3.627750 105 V 2.441358 3.627750 106 V 2.441363 3.627728 107 V 2.472343 3.568629 108 V 2.478326 3.769088 109 V 2.478331 3.769029 110 V 2.478338 3.769063 111 V 2.663892 3.788222 112 V 2.663895 3.788226 113 V 2.663900 3.788233 114 V 2.712525 4.020552 115 V 2.712533 4.020566 116 V 2.752637 4.201887 117 V 2.752642 4.201893 118 V 2.752645 4.201906 119 V 2.959546 4.909094 120 V 3.037333 4.950895 121 V 3.037335 4.950900 122 V 3.037341 4.950903 123 V 3.205059 5.056070 124 V 3.205065 5.056078 125 V 3.205066 5.056074 126 V 3.233078 5.098581 127 V 3.233080 5.098579 128 V 3.233090 5.098587 129 V 3.324396 5.146676 130 V 3.324399 5.146672 131 V 3.963359 10.541693 132 V 4.311330 10.095206 133 V 4.331743 10.115399 134 V 4.331747 10.115401 135 V 4.331750 10.115397 Total kinetic energy from orbitals= 2.120109450911D+02 Exact polarizability: 47.617 0.000 47.618 0.000 0.000 47.617 Approx polarizability: 63.544 0.000 63.544 0.000 0.000 63.544 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N(CH3)4+_FREQUENCY_VM 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 -14.47971 2 N 1 S Val( 2S) 1.25370 -0.81909 3 N 1 S Ryd( 3S) 0.00062 1.57290 4 N 1 S Ryd( 4S) 0.00000 3.84422 5 N 1 px Val( 2p) 1.34532 -0.49712 6 N 1 px Ryd( 3p) 0.00024 0.77525 7 N 1 py Val( 2p) 1.34532 -0.49712 8 N 1 py Ryd( 3p) 0.00024 0.77524 9 N 1 pz Val( 2p) 1.34532 -0.49712 10 N 1 pz Ryd( 3p) 0.00024 0.77524 11 N 1 dxy Ryd( 3d) 0.00079 1.81990 12 N 1 dxz Ryd( 3d) 0.00087 1.91434 13 N 1 dyz Ryd( 3d) 0.00092 1.97379 14 N 1 dx2y2 Ryd( 3d) 0.00105 2.13303 15 N 1 dz2 Ryd( 3d) 0.00095 2.00886 16 C 2 S Cor( 1S) 1.99947 -10.29169 17 C 2 S Val( 2S) 1.11520 -0.47643 18 C 2 S Ryd( 3S) 0.00132 1.10842 19 C 2 S Ryd( 4S) 0.00001 4.13165 20 C 2 px Val( 2p) 1.19914 -0.29468 21 C 2 px Ryd( 3p) 0.00310 0.50268 22 C 2 py Val( 2p) 1.26296 -0.29963 23 C 2 py Ryd( 3p) 0.00308 0.51865 24 C 2 pz Val( 2p) 0.89223 -0.27085 25 C 2 pz Ryd( 3p) 0.00322 0.42603 26 C 2 dxy Ryd( 3d) 0.00039 1.98021 27 C 2 dxz Ryd( 3d) 0.00078 1.99528 28 C 2 dyz Ryd( 3d) 0.00070 2.11527 29 C 2 dx2y2 Ryd( 3d) 0.00094 2.32512 30 C 2 dz2 Ryd( 3d) 0.00096 2.08741 31 H 3 S Val( 1S) 0.72991 -0.09199 32 H 3 S Ryd( 2S) 0.00050 0.47461 33 H 3 px Ryd( 2p) 0.00006 2.18115 34 H 3 py Ryd( 2p) 0.00035 2.76886 35 H 3 pz Ryd( 2p) 0.00009 2.15222 36 H 4 S Val( 1S) 0.72991 -0.09199 37 H 4 S Ryd( 2S) 0.00050 0.47461 38 H 4 px Ryd( 2p) 0.00039 2.81754 39 H 4 py Ryd( 2p) 0.00006 2.17553 40 H 4 pz Ryd( 2p) 0.00005 2.10919 41 H 5 S Val( 1S) 0.72991 -0.09199 42 H 5 S Ryd( 2S) 0.00050 0.47460 43 H 5 px Ryd( 2p) 0.00008 2.24154 44 H 5 py Ryd( 2p) 0.00015 2.40451 45 H 5 pz Ryd( 2p) 0.00026 2.45618 46 C 6 S Cor( 1S) 1.99947 -10.29169 47 C 6 S Val( 2S) 1.11520 -0.47643 48 C 6 S Ryd( 3S) 0.00132 1.10841 49 C 6 S Ryd( 4S) 0.00001 4.13165 50 C 6 px Val( 2p) 1.21825 -0.29616 51 C 6 px Ryd( 3p) 0.00310 0.50747 52 C 6 py Val( 2p) 1.10109 -0.28706 53 C 6 py Ryd( 3p) 0.00314 0.47820 54 C 6 pz Val( 2p) 1.03500 -0.28193 55 C 6 pz Ryd( 3p) 0.00316 0.46170 56 C 6 dxy Ryd( 3d) 0.00046 1.95000 57 C 6 dxz Ryd( 3d) 0.00066 2.04037 58 C 6 dyz Ryd( 3d) 0.00098 2.03859 59 C 6 dx2y2 Ryd( 3d) 0.00095 2.31182 60 C 6 dz2 Ryd( 3d) 0.00073 2.16250 61 H 7 S Val( 1S) 0.72991 -0.09199 62 H 7 S Ryd( 2S) 0.00050 0.47460 63 H 7 px Ryd( 2p) 0.00006 2.18432 64 H 7 py Ryd( 2p) 0.00038 2.75544 65 H 7 pz Ryd( 2p) 0.00005 2.16248 66 H 8 S Val( 1S) 0.72991 -0.09199 67 H 8 S Ryd( 2S) 0.00050 0.47460 68 H 8 px Ryd( 2p) 0.00009 2.26956 69 H 8 py Ryd( 2p) 0.00006 2.16898 70 H 8 pz Ryd( 2p) 0.00035 2.66371 71 H 9 S Val( 1S) 0.72991 -0.09199 72 H 9 S Ryd( 2S) 0.00050 0.47461 73 H 9 px Ryd( 2p) 0.00039 2.81888 74 H 9 py Ryd( 2p) 0.00005 2.14882 75 H 9 pz Ryd( 2p) 0.00006 2.13454 76 C 10 S Cor( 1S) 1.99947 -10.29169 77 C 10 S Val( 2S) 1.11520 -0.47643 78 C 10 S Ryd( 3S) 0.00132 1.10841 79 C 10 S Ryd( 4S) 0.00001 4.13165 80 C 10 px Val( 2p) 1.26664 -0.29992 81 C 10 px Ryd( 3p) 0.00308 0.51955 82 C 10 py Val( 2p) 0.82841 -0.26590 83 C 10 py Ryd( 3p) 0.00324 0.41009 84 C 10 pz Val( 2p) 1.25928 -0.29934 85 C 10 pz Ryd( 3p) 0.00308 0.51773 86 C 10 dxy Ryd( 3d) 0.00042 1.94345 87 C 10 dxz Ryd( 3d) 0.00055 2.09041 88 C 10 dyz Ryd( 3d) 0.00072 2.10439 89 C 10 dx2y2 Ryd( 3d) 0.00126 2.20865 90 C 10 dz2 Ryd( 3d) 0.00082 2.15637 91 H 11 S Val( 1S) 0.72991 -0.09199 92 H 11 S Ryd( 2S) 0.00050 0.47460 93 H 11 px Ryd( 2p) 0.00010 2.27905 94 H 11 py Ryd( 2p) 0.00009 2.13740 95 H 11 pz Ryd( 2p) 0.00031 2.68579 96 H 12 S Val( 1S) 0.72991 -0.09199 97 H 12 S Ryd( 2S) 0.00050 0.47461 98 H 12 px Ryd( 2p) 0.00009 2.25484 99 H 12 py Ryd( 2p) 0.00022 2.35913 100 H 12 pz Ryd( 2p) 0.00019 2.48828 101 H 13 S Val( 1S) 0.72991 -0.09199 102 H 13 S Ryd( 2S) 0.00050 0.47461 103 H 13 px Ryd( 2p) 0.00037 2.82127 104 H 13 py Ryd( 2p) 0.00007 2.11240 105 H 13 pz Ryd( 2p) 0.00006 2.16856 106 C 14 S Cor( 1S) 1.99947 -10.29169 107 C 14 S Val( 2S) 1.11520 -0.47643 108 C 14 S Ryd( 3S) 0.00132 1.10840 109 C 14 S Ryd( 4S) 0.00001 4.13165 110 C 14 px Val( 2p) 0.78838 -0.26279 111 C 14 px Ryd( 3p) 0.00325 0.40009 112 C 14 py Val( 2p) 1.28000 -0.30095 113 C 14 py Ryd( 3p) 0.00307 0.52289 114 C 14 pz Val( 2p) 1.28595 -0.30142 115 C 14 pz Ryd( 3p) 0.00307 0.52437 116 C 14 dxy Ryd( 3d) 0.00037 1.95353 117 C 14 dxz Ryd( 3d) 0.00052 2.06318 118 C 14 dyz Ryd( 3d) 0.00066 2.15910 119 C 14 dx2y2 Ryd( 3d) 0.00135 2.18211 120 C 14 dz2 Ryd( 3d) 0.00086 2.14536 121 H 15 S Val( 1S) 0.72991 -0.09199 122 H 15 S Ryd( 2S) 0.00050 0.47460 123 H 15 px Ryd( 2p) 0.00013 2.19415 124 H 15 py Ryd( 2p) 0.00016 2.40872 125 H 15 pz Ryd( 2p) 0.00021 2.49936 126 H 16 S Val( 1S) 0.72991 -0.09199 127 H 16 S Ryd( 2S) 0.00050 0.47461 128 H 16 px Ryd( 2p) 0.00014 2.22045 129 H 16 py Ryd( 2p) 0.00007 2.20039 130 H 16 pz Ryd( 2p) 0.00029 2.68138 131 H 17 S Val( 1S) 0.72991 -0.09198 132 H 17 S Ryd( 2S) 0.00050 0.47460 133 H 17 px Ryd( 2p) 0.00008 2.12615 134 H 17 py Ryd( 2p) 0.00034 2.76879 135 H 17 pz Ryd( 2p) 0.00008 2.20730 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.29507 1.99950 5.28966 0.00591 7.29507 C 2 -0.48350 1.99947 4.46953 0.01450 6.48350 H 3 0.26909 0.00000 0.72991 0.00100 0.73091 H 4 0.26909 0.00000 0.72991 0.00100 0.73091 H 5 0.26909 0.00000 0.72991 0.00100 0.73091 C 6 -0.48350 1.99947 4.46953 0.01450 6.48350 H 7 0.26909 0.00000 0.72991 0.00100 0.73091 H 8 0.26909 0.00000 0.72991 0.00100 0.73091 H 9 0.26909 0.00000 0.72991 0.00100 0.73091 C 10 -0.48350 1.99947 4.46953 0.01450 6.48350 H 11 0.26909 0.00000 0.72991 0.00100 0.73091 H 12 0.26909 0.00000 0.72991 0.00100 0.73091 H 13 0.26909 0.00000 0.72991 0.00100 0.73091 C 14 -0.48350 1.99947 4.46953 0.01450 6.48350 H 15 0.26909 0.00000 0.72991 0.00100 0.73091 H 16 0.26909 0.00000 0.72991 0.00100 0.73091 H 17 0.26909 0.00000 0.72991 0.00100 0.73091 ======================================================================= * Total * 1.00000 9.99736 31.92669 0.07595 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92669 ( 99.7709% of 32) Natural Minimal Basis 41.92405 ( 99.8192% of 42) Natural Rydberg Basis 0.07595 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.25)2p( 4.04) C 2 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 3 1S( 0.73) H 4 1S( 0.73) H 5 1S( 0.73) C 6 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.73) C 10 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 11 1S( 0.73) H 12 1S( 0.73) H 13 1S( 0.73) C 14 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 15 1S( 0.73) H 16 1S( 0.73) H 17 1S( 0.73) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82956 0.17044 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83221 ( 99.476% of 32) ================== ============================ Total Lewis 41.82956 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12720 ( 0.303% of 42) Rydberg non-Lewis 0.04324 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17044 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98451) BD ( 1) N 1 - C 2 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.3613 -0.0001 -0.1912 0.0000 0.7633 -0.0001 -0.0028 0.0114 -0.0060 0.0019 0.0119 ( 33.65%) 0.5801* C 2 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.3707 -0.0158 0.1961 0.0083 -0.7831 -0.0333 -0.0065 0.0259 -0.0137 0.0044 0.0270 2. (1.98451) BD ( 1) N 1 - C 6 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.3200 0.0000 -0.5244 0.0001 -0.6102 0.0001 -0.0069 -0.0080 0.0132 -0.0036 0.0044 ( 33.65%) 0.5801* C 6 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.3283 -0.0140 0.5380 0.0229 0.6260 0.0266 -0.0157 -0.0183 0.0300 -0.0081 0.0099 3. (1.98451) BD ( 1) N 1 - C 10 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.1764 0.0000 0.8226 -0.0001 -0.2049 0.0000 0.0060 -0.0015 -0.0069 -0.0133 -0.0074 ( 33.65%) 0.5801* C 10 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.1810 -0.0077 -0.8439 -0.0359 0.2102 0.0089 0.0136 -0.0034 -0.0158 -0.0303 -0.0169 4. (1.98451) BD ( 1) N 1 - C 14 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.8576 -0.0001 0.1070 0.0000 -0.0517 0.0000 -0.0038 0.0018 0.0002 -0.0149 0.0088 ( 33.65%) 0.5801* C 14 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.8799 -0.0374 -0.1098 -0.0047 0.0531 0.0023 -0.0086 0.0042 0.0005 -0.0340 0.0201 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 0.1877 -0.0145 0.8164 -0.0086 -0.1815 -0.0204 -0.0100 0.0017 0.0047 0.0166 0.0111 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0028 -0.0212 0.0085 6. (1.99118) BD ( 1) C 2 - H 4 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.8463 -0.0038 0.1125 -0.0079 -0.0754 0.0249 0.0060 -0.0071 -0.0009 0.0180 -0.0106 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0229 -0.0018 -0.0021 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 -0.3308 0.0170 0.5304 -0.0153 0.5865 0.0132 -0.0111 -0.0109 0.0160 -0.0048 0.0012 ( 36.53%) 0.6044* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0063 -0.0121 -0.0185 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 0.1859 -0.0132 0.8062 0.0019 -0.2238 0.0228 -0.0094 0.0032 0.0124 0.0147 0.0076 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0029 -0.0227 0.0023 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 0.3713 -0.0165 -0.2071 0.0199 0.7443 0.0057 0.0056 -0.0157 0.0103 -0.0028 -0.0115 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0075 0.0024 -0.0217 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 0.8475 -0.0051 0.1234 -0.0184 -0.0331 -0.0183 0.0081 0.0014 -0.0002 0.0180 -0.0114 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0227 -0.0003 0.0040 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 -0.3664 0.0119 0.1657 0.0225 -0.7569 0.0071 -0.0021 0.0159 -0.0034 0.0043 0.0154 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0082 -0.0084 0.0198 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 -0.3256 0.0112 0.4989 0.0166 0.6162 -0.0172 -0.0083 -0.0122 0.0153 -0.0013 0.0085 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0071 -0.0167 -0.0142 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 0.5139 0.0032 -0.0004 0.8520 -0.0096 0.0817 0.0240 -0.0452 -0.0055 0.0000 -0.0012 0.0002 0.0200 -0.0111 ( 36.53%) 0.6044* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0220 -0.0064 0.0022 14. (1.99118) BD ( 1) C 14 - H 15 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.2935 -0.0213 0.5274 -0.0126 0.6085 -0.0092 -0.0065 -0.0072 0.0182 -0.0073 0.0067 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0118 -0.0125 -0.0154 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 -0.3348 -0.0206 0.1946 -0.0068 -0.7646 0.0151 -0.0030 0.0110 -0.0088 0.0002 0.0177 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0128 -0.0043 0.0187 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 0.1499 0.0238 0.8191 -0.0112 -0.2030 0.0020 -0.0030 0.0007 0.0090 0.0187 0.0091 ( 36.53%) 0.6044* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0082 -0.0209 0.0053 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 0.0001 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99946) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.8606 0.0615 0.3754 -0.0048 0.3384 23. (0.00070) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0973 -0.7253 -0.5002 0.1398 0.4413 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 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0003 0.0001 -0.0005 0.0000 25. (0.00058) RY*( 4) N 1 s( 0.00%)p 1.00( 5.74%)d16.43( 94.26%) 0.0000 0.0000 0.0000 0.0000 -0.0013 -0.0155 0.0122 0.1450 0.0158 0.1889 -0.3033 -0.5354 0.7501 0.0013 0.0366 26. (0.00058) RY*( 5) N 1 s( 0.00%)p 1.00( 5.73%)d16.45( 94.27%) 0.0000 0.0000 0.0004 0.0000 0.0154 0.1839 0.0107 0.1276 -0.0069 -0.0827 -0.0050 0.0965 0.0684 0.9613 -0.0672 27. (0.00058) RY*( 6) N 1 s( 0.00%)p 1.00( 5.74%)d16.43( 94.26%) 0.0000 0.0000 0.0001 0.0000 0.0127 0.1512 -0.0118 -0.1402 0.0101 0.1202 0.3788 -0.3837 -0.0815 -0.0098 -0.8032 28. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 0.0000 0.0025 -0.0048 0.9711 0.0117 0.1600 -0.1304 0.0818 0.0868 29. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 94.31%)d 0.06( 5.69%) 0.0000 0.0000 -0.0001 0.0000 -0.0048 0.9711 0.0000 0.0079 0.0000 -0.0040 -0.0621 0.0323 0.0112 -0.1818 0.1371 30. (0.00022) RY*( 9) N 1 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0079 -0.0048 0.9711 0.0000 -0.0025 0.1011 0.0112 -0.1325 -0.1266 -0.1140 31. (0.00000) RY*(10) N 1 s(100.00%) 32. (0.00304) RY*( 1) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0198 0.8572 -0.0001 -0.0061 -0.0094 -0.4073 0.0202 -0.1655 0.0091 -0.1792 0.1970 33. (0.00304) RY*( 2) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0022 0.0953 0.0213 0.9256 0.0043 0.1867 -0.0497 -0.0200 -0.2651 -0.1188 -0.1076 34. (0.00145) RY*( 3) C 2 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0183 0.2535 0.0097 -0.1341 -0.0386 0.5355 -0.0210 0.0838 -0.0444 0.0143 0.0876 35. (0.00027) RY*( 4) C 2 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0141 -0.3242 -0.0075 0.1715 0.0298 -0.6849 -0.0260 0.1039 -0.0550 0.0177 0.1086 36. (0.00001) RY*( 5) C 2 s( 0.14%)p 2.17( 0.30%)d99.99( 99.56%) 37. (0.00002) RY*( 6) C 2 s( 2.18%)p 1.46( 3.17%)d43.38( 94.64%) 38. (0.00001) RY*( 7) C 2 s( 0.58%)p12.55( 7.32%)d99.99( 92.10%) 39. (0.00001) RY*( 8) C 2 s( 0.05%)p84.83( 4.53%)d99.99( 95.42%) 40. (0.00002) RY*( 9) C 2 s( 2.68%)p 1.82( 4.88%)d34.45( 92.44%) 41. (0.00000) RY*(10) C 2 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 42. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0054 -0.0426 0.0172 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 0.0459 0.0035 0.0044 47. (0.00006) 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 -0.0125 0.0243 0.0373 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 0.0189 0.8214 0.0109 0.4749 0.0005 0.0226 0.0795 0.1613 0.0612 -0.2478 0.0365 55. (0.00304) RY*( 2) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0074 0.3210 -0.0135 -0.5872 0.0155 0.6730 0.0700 0.0472 -0.0043 0.0945 0.2876 56. (0.00145) RY*( 3) C 6 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0162 0.2245 0.0265 -0.3679 0.0309 -0.4281 -0.0510 -0.0594 0.0973 -0.0262 0.0322 57. (0.00027) RY*( 4) C 6 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0125 -0.2871 -0.0205 0.4705 -0.0238 0.5475 -0.0632 -0.0736 0.1205 -0.0325 0.0399 58. (0.00001) RY*( 5) C 6 s( 0.86%)p 1.43( 1.23%)d99.99( 97.91%) 59. (0.00001) RY*( 6) C 6 s( 1.08%)p 2.78( 3.02%)d88.42( 95.90%) 60. (0.00002) RY*( 7) C 6 s( 3.08%)p 0.17( 0.54%)d31.33( 96.39%) 61. (0.00001) RY*( 8) C 6 s( 0.25%)p28.06( 6.98%)d99.99( 92.77%) 62. (0.00001) RY*( 9) C 6 s( 0.37%)p22.68( 8.43%)d99.99( 91.20%) 63. (0.00000) RY*(10) C 6 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 64. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0058 -0.0456 0.0046 65. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 68. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0150 0.0046 -0.0435 69. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 72. (0.00050) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0455 0.0005 -0.0082 73. (0.00005) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 76. (0.00304) RY*( 1) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0214 0.9288 -0.0045 -0.1937 0.0005 0.0222 -0.2498 0.0694 -0.0008 -0.1613 0.0747 77. (0.00304) RY*( 2) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0006 0.0248 0.0052 0.2243 0.0212 0.9218 -0.0023 0.0258 -0.2787 0.0730 0.1229 78. (0.00145) RY*( 3) C 10 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0089 0.1238 -0.0416 0.5771 0.0104 -0.1437 0.0441 -0.0110 -0.0512 -0.0981 -0.0547 79. (0.00027) RY*( 4) C 10 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0069 -0.1583 0.0321 -0.7380 -0.0080 0.1838 0.0547 -0.0136 -0.0635 -0.1216 -0.0678 80. (0.00001) RY*( 5) C 10 s( 0.58%)p11.33( 6.53%)d99.99( 92.89%) 81. (0.00001) RY*( 6) C 10 s( 0.03%)p17.48( 0.56%)d99.99( 99.41%) 82. (0.00001) RY*( 7) C 10 s( 0.76%)p10.58( 8.04%)d99.99( 91.20%) 83. (0.00002) RY*( 8) C 10 s( 3.28%)p 0.93( 3.05%)d28.59( 93.67%) 84. (0.00001) RY*( 9) C 10 s( 1.00%)p 2.02( 2.01%)d97.48( 97.00%) 85. (0.00000) RY*(10) C 10 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 86. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0163 0.0171 -0.0398 87. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 90. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0143 0.0336 0.0284 91. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00005) 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 0.0442 0.0129 -0.0044 95. (0.00005) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 96. (0.00006) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 13 s( 0.26%)p99.99( 99.74%) 98. (0.00304) RY*( 1) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0027 -0.1176 0.0217 0.9417 0.0000 -0.0016 0.2804 0.0047 -0.0742 -0.1061 -0.0582 99. (0.00304) RY*( 2) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0013 0.0561 0.0002 0.0086 0.0218 0.9474 0.0079 0.3090 -0.0294 0.0457 0.0174 100. (0.00145) RY*( 3) C 14 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0434 -0.6017 0.0054 -0.0751 -0.0026 0.0363 0.0279 -0.0135 -0.0017 0.1100 -0.0651 101. (0.00027) RY*( 4) C 14 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0335 0.7695 -0.0042 0.0960 0.0020 -0.0464 0.0346 -0.0167 -0.0021 0.1364 -0.0807 102. (0.00001) RY*( 5) C 14 s( 0.21%)p37.63( 8.07%)d99.99( 91.71%) 103. (0.00001) RY*( 6) C 14 s( 0.05%)p99.99( 9.61%)d99.99( 90.34%) 104. (0.00001) RY*( 7) C 14 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 105. (0.00002) RY*( 8) C 14 s( 4.04%)p 0.35( 1.40%)d23.41( 94.56%) 106. (0.00001) RY*( 9) C 14 s( 1.34%)p 0.36( 0.47%)d73.53( 98.19%) 107. (0.00000) RY*(10) C 14 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 108. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0238 0.0250 0.0308 109. (0.00005) 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 -0.0258 0.0085 -0.0374 113. (0.00005) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00006) 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 -0.0166 -0.0418 0.0107 117. (0.00006) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 17 s( 0.26%)p99.99( 99.74%) 120. (0.01804) BD*( 1) N 1 - C 2 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.3613 0.0001 0.1912 0.0000 -0.7633 0.0001 0.0028 -0.0114 0.0060 -0.0019 -0.0119 ( 66.35%) -0.8146* C 2 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.3707 0.0158 -0.1961 -0.0083 0.7831 0.0333 0.0065 -0.0259 0.0137 -0.0044 -0.0270 121. (0.01804) BD*( 1) N 1 - C 6 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.3200 0.0000 0.5244 -0.0001 0.6102 -0.0001 0.0069 0.0080 -0.0132 0.0036 -0.0044 ( 66.35%) -0.8146* C 6 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.3283 0.0140 -0.5380 -0.0229 -0.6260 -0.0266 0.0157 0.0183 -0.0300 0.0081 -0.0099 122. (0.01804) BD*( 1) N 1 - C 10 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.1764 0.0000 -0.8226 0.0001 0.2049 0.0000 -0.0060 0.0015 0.0069 0.0133 0.0074 ( 66.35%) -0.8146* C 10 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.1810 0.0077 0.8439 0.0359 -0.2102 -0.0089 -0.0136 0.0034 0.0158 0.0303 0.0169 123. (0.01804) BD*( 1) N 1 - C 14 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.8576 0.0001 -0.1070 0.0000 0.0517 0.0000 0.0038 -0.0018 -0.0002 0.0149 -0.0088 ( 66.35%) -0.8146* C 14 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.8799 0.0374 0.1098 0.0047 -0.0531 -0.0023 0.0086 -0.0042 -0.0005 0.0340 -0.0201 124. (0.00459) BD*( 1) C 2 - H 3 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.1877 0.0145 -0.8164 0.0086 0.1815 0.0204 0.0100 -0.0017 -0.0047 -0.0166 -0.0111 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0028 0.0212 -0.0085 125. (0.00459) BD*( 1) C 2 - H 4 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.8463 0.0038 -0.1125 0.0079 0.0754 -0.0249 -0.0060 0.0071 0.0009 -0.0180 0.0106 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0229 0.0018 0.0021 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 0.3308 -0.0170 -0.5304 0.0153 -0.5865 -0.0132 0.0111 0.0109 -0.0160 0.0048 -0.0012 ( 63.47%) -0.7967* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0063 0.0121 0.0185 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 -0.1859 0.0132 -0.8062 -0.0019 0.2238 -0.0228 0.0094 -0.0032 -0.0124 -0.0147 -0.0076 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0029 0.0227 -0.0023 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 -0.3713 0.0165 0.2071 -0.0199 -0.7443 -0.0057 -0.0056 0.0157 -0.0103 0.0028 0.0115 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0075 -0.0024 0.0217 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 -0.8475 0.0051 -0.1234 0.0184 0.0331 0.0183 -0.0081 -0.0014 0.0002 -0.0180 0.0114 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0227 0.0003 -0.0040 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 0.3664 -0.0119 -0.1657 -0.0225 0.7569 -0.0071 0.0021 -0.0159 0.0034 -0.0043 -0.0154 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0082 0.0084 -0.0198 131. (0.00459) BD*( 1) C 10 - H 12 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.3256 -0.0112 -0.4989 -0.0166 -0.6162 0.0172 0.0083 0.0122 -0.0153 0.0013 -0.0085 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0071 0.0167 0.0142 132. (0.00459) BD*( 1) C 10 - H 13 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.8520 0.0096 -0.0817 -0.0240 0.0452 0.0055 0.0000 0.0012 -0.0002 -0.0200 0.0111 ( 63.47%) -0.7967* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0220 0.0064 -0.0022 133. (0.00459) BD*( 1) C 14 - H 15 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.2935 0.0213 -0.5274 0.0126 -0.6085 0.0092 0.0065 0.0072 -0.0182 0.0073 -0.0067 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0118 0.0125 0.0154 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 0.3348 0.0206 -0.1946 0.0068 0.7646 -0.0151 0.0030 -0.0110 0.0088 -0.0002 -0.0177 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0128 0.0043 -0.0187 135. (0.00459) BD*( 1) C 14 - H 17 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.1499 -0.0238 -0.8191 0.0112 0.2030 -0.0020 0.0030 -0.0007 -0.0090 -0.0187 -0.0091 ( 63.47%) -0.7967* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0082 0.0209 -0.0053 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 / 55. RY*( 2) C 6 1.17 1.60 0.039 1. BD ( 1) N 1 - C 2 / 77. RY*( 2) C 10 0.96 1.60 0.035 1. BD ( 1) N 1 - C 2 / 99. RY*( 2) C 14 1.17 1.60 0.039 1. BD ( 1) N 1 - C 2 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /128. BD*( 1) C 6 - H 8 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /130. BD*( 1) C 10 - H 11 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /134. BD*( 1) C 14 - H 16 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 / 32. RY*( 1) C 2 0.59 1.60 0.028 2. BD ( 1) N 1 - C 6 / 33. RY*( 2) C 2 0.69 1.60 0.030 2. BD ( 1) N 1 - C 6 / 77. RY*( 2) C 10 0.96 1.60 0.035 2. BD ( 1) N 1 - C 6 / 98. RY*( 1) C 14 0.60 1.60 0.028 2. BD ( 1) N 1 - C 6 / 99. RY*( 2) C 14 0.68 1.60 0.030 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 /126. BD*( 1) C 2 - H 5 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /131. BD*( 1) C 10 - H 12 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /133. BD*( 1) C 14 - H 15 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 / 33. RY*( 2) C 2 1.17 1.60 0.039 3. BD ( 1) N 1 - C 10 / 54. RY*( 1) C 6 0.60 1.60 0.028 3. BD ( 1) N 1 - C 10 / 55. RY*( 2) C 6 0.68 1.60 0.030 3. BD ( 1) N 1 - C 10 / 98. RY*( 1) C 14 1.21 1.60 0.039 3. BD ( 1) N 1 - C 10 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /124. BD*( 1) C 2 - H 3 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /127. BD*( 1) C 6 - H 7 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /135. BD*( 1) C 14 - H 17 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 / 32. RY*( 1) C 2 1.22 1.60 0.040 4. BD ( 1) N 1 - C 14 / 54. RY*( 1) C 6 1.21 1.60 0.039 4. BD ( 1) N 1 - C 14 / 76. RY*( 1) C 10 1.28 1.60 0.041 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 /125. BD*( 1) C 2 - H 4 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /129. BD*( 1) C 6 - H 9 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 1.08 1.18 0.032 5. BD ( 1) C 2 - H 3 /122. BD*( 1) N 1 - C 10 2.62 0.77 0.040 6. BD ( 1) C 2 - H 4 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 7. BD ( 1) C 2 - H 5 /121. BD*( 1) N 1 - C 6 2.62 0.77 0.040 8. BD ( 1) C 6 - H 7 /122. BD*( 1) N 1 - C 10 2.63 0.77 0.040 9. BD ( 1) C 6 - H 8 /120. BD*( 1) N 1 - C 2 2.62 0.77 0.040 10. BD ( 1) C 6 - H 9 /123. BD*( 1) N 1 - C 14 2.62 0.77 0.040 11. BD ( 1) C 10 - H 11 /120. BD*( 1) N 1 - C 2 2.62 0.77 0.040 12. BD ( 1) C 10 - H 12 /121. BD*( 1) N 1 - C 6 2.62 0.77 0.040 13. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 14. BD ( 1) C 14 - H 15 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 15. BD ( 1) C 14 - H 16 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 16. BD ( 1) C 14 - H 17 /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 / 28. RY*( 7) N 1 0.69 11.08 0.078 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 / 64. RY*( 1) H 7 0.53 10.76 0.067 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.53 10.76 0.067 20. CR ( 1) C 10 / 30. RY*( 9) N 1 0.80 11.08 0.084 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.53 10.76 0.067 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.53 10.76 0.067 21. CR ( 1) C 14 / 29. RY*( 8) N 1 0.87 11.08 0.088 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.53 10.76 0.067 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.53 10.76 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 1.98451 -0.90695 55(v),99(v),128(v),130(v) 134(v),77(v),121(g),122(g) 123(g) 2. BD ( 1) N 1 - C 6 1.98451 -0.90695 126(v),131(v),133(v),77(v) 33(v),99(v),120(g),122(g) 123(g),98(v),32(v) 3. BD ( 1) N 1 - C 10 1.98451 -0.90696 98(v),33(v),124(v),127(v) 135(v),55(v),120(g),121(g) 123(g),54(v) 4. BD ( 1) N 1 - C 14 1.98451 -0.90695 76(v),32(v),54(v),129(v) 125(v),132(v),120(g),121(g) 122(g) 5. BD ( 1) C 2 - H 3 1.99118 -0.71137 122(v) 6. BD ( 1) C 2 - H 4 1.99118 -0.71138 123(v) 7. BD ( 1) C 2 - H 5 1.99118 -0.71138 121(v) 8. BD ( 1) C 6 - H 7 1.99118 -0.71137 122(v) 9. BD ( 1) C 6 - H 8 1.99118 -0.71137 120(v) 10. BD ( 1) C 6 - H 9 1.99118 -0.71138 123(v) 11. BD ( 1) C 10 - H 11 1.99118 -0.71138 120(v) 12. BD ( 1) C 10 - H 12 1.99118 -0.71137 121(v) 13. BD ( 1) C 10 - H 13 1.99118 -0.71137 123(v) 14. BD ( 1) C 14 - H 15 1.99118 -0.71137 121(v) 15. BD ( 1) C 14 - H 16 1.99118 -0.71137 120(v) 16. BD ( 1) C 14 - H 17 1.99118 -0.71138 122(v) 17. CR ( 1) N 1 1.99950 -14.47985 34(v),56(v),78(v),100(v) 18. CR ( 1) C 2 1.99946 -10.29154 28(v),42(v),46(v),50(v) 19. CR ( 1) C 6 1.99946 -10.29154 64(v),68(v),72(v) 20. CR ( 1) C 10 1.99946 -10.29154 30(v),86(v),90(v),94(v) 21. CR ( 1) C 14 1.99946 -10.29154 29(v),108(v),112(v),116(v) 22. RY*( 1) N 1 0.00070 1.71283 23. RY*( 2) N 1 0.00070 1.71283 24. RY*( 3) N 1 0.00062 1.57260 25. RY*( 4) N 1 0.00058 2.12454 26. RY*( 5) N 1 0.00058 2.12458 27. RY*( 6) N 1 0.00058 2.12454 28. RY*( 7) N 1 0.00022 0.78986 29. RY*( 8) N 1 0.00022 0.78981 30. RY*( 9) N 1 0.00022 0.78985 31. RY*( 10) N 1 0.00000 3.84422 32. RY*( 1) C 2 0.00304 0.69110 33. RY*( 2) C 2 0.00304 0.69112 34. RY*( 3) C 2 0.00145 0.91445 35. RY*( 4) C 2 0.00027 0.83232 36. RY*( 5) C 2 0.00001 1.98776 37. RY*( 6) C 2 0.00002 1.95447 38. RY*( 7) C 2 0.00001 1.99094 39. RY*( 8) C 2 0.00001 2.20602 40. RY*( 9) C 2 0.00002 2.00564 41. RY*( 10) C 2 0.00000 3.88495 42. RY*( 1) H 3 0.00050 0.46989 43. RY*( 2) H 3 0.00005 2.16701 44. RY*( 3) H 3 0.00005 2.16297 45. RY*( 4) H 3 0.00000 2.77193 46. RY*( 1) H 4 0.00050 0.46990 47. RY*( 2) H 4 0.00006 2.16929 48. RY*( 3) H 4 0.00005 2.16069 49. RY*( 4) H 4 0.00000 2.77195 50. RY*( 1) H 5 0.00050 0.46989 51. RY*( 2) H 5 0.00005 2.16554 52. RY*( 3) H 5 0.00005 2.16444 53. RY*( 4) H 5 0.00000 2.77193 54. RY*( 1) C 6 0.00304 0.69111 55. RY*( 2) C 6 0.00304 0.69112 56. RY*( 3) C 6 0.00145 0.91445 57. RY*( 4) C 6 0.00027 0.83233 58. RY*( 5) C 6 0.00001 1.94792 59. RY*( 6) C 6 0.00001 1.99196 60. RY*( 7) C 6 0.00002 2.03360 61. RY*( 8) C 6 0.00001 2.15892 62. RY*( 9) C 6 0.00001 2.01241 63. RY*( 10) C 6 0.00000 3.88495 64. RY*( 1) H 7 0.00050 0.46989 65. RY*( 2) H 7 0.00005 2.16759 66. RY*( 3) H 7 0.00005 2.16239 67. RY*( 4) H 7 0.00000 2.77195 68. RY*( 1) H 8 0.00050 0.46989 69. RY*( 2) H 8 0.00005 2.16569 70. RY*( 3) H 8 0.00005 2.16430 71. RY*( 4) H 8 0.00000 2.77194 72. RY*( 1) H 9 0.00050 0.46989 73. RY*( 2) H 9 0.00005 2.16514 74. RY*( 3) H 9 0.00005 2.16484 75. RY*( 4) H 9 0.00000 2.77194 76. RY*( 1) C 10 0.00304 0.69110 77. RY*( 2) C 10 0.00304 0.69112 78. RY*( 3) C 10 0.00145 0.91444 79. RY*( 4) C 10 0.00027 0.83233 80. RY*( 5) C 10 0.00001 1.86292 81. RY*( 6) C 10 0.00001 2.07132 82. RY*( 7) C 10 0.00001 1.97130 83. RY*( 8) C 10 0.00002 2.13262 84. RY*( 9) C 10 0.00001 2.10665 85. RY*( 10) C 10 0.00000 3.88495 86. RY*( 1) H 11 0.00050 0.46989 87. RY*( 2) H 11 0.00006 2.16917 88. RY*( 3) H 11 0.00005 2.16080 89. RY*( 4) H 11 0.00000 2.77194 90. RY*( 1) H 12 0.00050 0.46989 91. RY*( 2) H 12 0.00006 2.17024 92. RY*( 3) H 12 0.00005 2.15975 93. RY*( 4) H 12 0.00000 2.77195 94. RY*( 1) H 13 0.00050 0.46990 95. RY*( 2) H 13 0.00005 2.16019 96. RY*( 3) H 13 0.00006 2.16978 97. RY*( 4) H 13 0.00000 2.77194 98. RY*( 1) C 14 0.00304 0.69110 99. RY*( 2) C 14 0.00304 0.69110 100. RY*( 3) C 14 0.00145 0.91442 101. RY*( 4) C 14 0.00027 0.83234 102. RY*( 5) C 14 0.00001 1.84907 103. RY*( 6) C 14 0.00001 1.91466 104. RY*( 7) C 14 0.00001 2.12553 105. RY*( 8) C 14 0.00002 2.13532 106. RY*( 9) C 14 0.00001 2.12023 107. RY*( 10) C 14 0.00000 3.88494 108. RY*( 1) H 15 0.00050 0.46989 109. RY*( 2) H 15 0.00005 2.16653 110. RY*( 3) H 15 0.00005 2.16344 111. RY*( 4) H 15 0.00000 2.77194 112. RY*( 1) H 16 0.00050 0.46989 113. RY*( 2) H 16 0.00005 2.16049 114. RY*( 3) H 16 0.00006 2.16948 115. RY*( 4) H 16 0.00000 2.77193 116. RY*( 1) H 17 0.00050 0.46989 117. RY*( 2) H 17 0.00006 2.17023 118. RY*( 3) H 17 0.00005 2.15975 119. RY*( 4) H 17 0.00000 2.77195 120. BD*( 1) N 1 - C 2 0.01804 0.06161 121. BD*( 1) N 1 - C 6 0.01804 0.06161 122. BD*( 1) N 1 - C 10 0.01804 0.06161 123. BD*( 1) N 1 - C 14 0.01804 0.06161 124. BD*( 1) C 2 - H 3 0.00459 0.27766 125. BD*( 1) C 2 - H 4 0.00459 0.27768 126. BD*( 1) C 2 - H 5 0.00459 0.27767 127. BD*( 1) C 6 - H 7 0.00459 0.27767 128. BD*( 1) C 6 - H 8 0.00459 0.27767 129. BD*( 1) C 6 - H 9 0.00459 0.27767 130. BD*( 1) C 10 - H 11 0.00459 0.27767 131. BD*( 1) C 10 - H 12 0.00459 0.27767 132. BD*( 1) C 10 - H 13 0.00459 0.27766 133. BD*( 1) C 14 - H 15 0.00459 0.27767 134. BD*( 1) C 14 - H 16 0.00459 0.27766 135. BD*( 1) C 14 - H 17 0.00459 0.27768 ------------------------------- Total Lewis 41.82956 ( 99.5942%) Valence non-Lewis 0.12720 ( 0.3029%) Rydberg non-Lewis 0.04324 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.1443 0.0001 0.0002 0.0008 8.6939 10.0026 Low frequencies --- 185.0713 289.7367 290.3827 Diagonal vibrational polarizability: 1.4002722 1.4007007 1.4005138 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 -- 185.0707 289.7360 290.3821 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0203 0.0511 0.0513 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.01 0.03 0.00 3 1 0.24 -0.09 -0.13 -0.27 0.09 0.14 -0.08 0.06 0.08 4 1 -0.03 0.27 0.08 0.01 -0.27 -0.05 0.02 -0.08 -0.04 5 1 -0.21 -0.19 0.05 0.17 0.19 -0.05 0.10 0.12 -0.03 6 6 0.00 0.00 0.00 0.03 0.01 0.01 0.01 -0.01 0.01 7 1 -0.25 0.02 -0.14 0.18 -0.01 0.09 -0.36 0.02 -0.20 8 1 0.21 0.19 -0.05 -0.08 -0.11 0.03 0.32 0.26 -0.07 9 1 0.04 -0.21 0.20 0.00 0.14 -0.09 0.06 -0.31 0.31 10 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 11 1 -0.24 0.09 0.14 -0.40 0.15 0.23 -0.07 -0.01 0.00 12 1 0.25 -0.02 0.15 0.40 -0.03 0.25 0.02 0.00 0.00 13 1 -0.01 -0.07 -0.28 -0.02 -0.10 -0.45 -0.02 0.00 -0.08 14 6 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.02 0.01 15 1 -0.04 0.21 -0.20 -0.02 -0.04 -0.01 0.05 -0.28 0.26 16 1 0.03 -0.27 -0.08 0.01 0.01 -0.03 -0.04 0.32 0.11 17 1 0.01 0.07 0.28 0.00 -0.02 -0.06 0.01 -0.11 -0.34 4 5 6 A A A Frequencies -- 290.4738 361.0842 361.1731 Red. masses -- 1.0331 2.3456 2.3459 Frc consts -- 0.0514 0.1802 0.1803 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.01 0.02 0.17 0.03 0.16 0.00 -0.07 3 1 0.31 -0.10 -0.17 0.09 0.19 0.20 0.24 -0.01 -0.06 4 1 -0.05 0.38 0.13 0.01 0.24 0.01 0.14 0.03 -0.26 5 1 -0.31 -0.24 0.07 -0.03 0.26 -0.07 0.27 -0.03 0.00 6 6 0.00 -0.02 0.02 -0.16 -0.02 -0.07 -0.03 -0.14 0.10 7 1 0.16 -0.03 0.13 -0.24 0.00 -0.06 -0.10 -0.08 0.26 8 1 -0.15 -0.16 0.05 -0.27 0.05 0.00 0.01 -0.26 0.06 9 1 -0.03 0.11 -0.12 -0.15 -0.13 -0.21 -0.01 -0.22 0.11 10 6 0.02 -0.01 -0.02 0.13 0.00 0.12 -0.11 0.05 0.12 11 1 -0.10 0.03 0.05 0.21 0.16 0.12 -0.15 0.13 0.16 12 1 0.16 0.00 0.05 0.17 -0.04 0.17 -0.19 -0.09 0.21 13 1 0.02 -0.06 -0.16 0.15 -0.12 0.19 -0.13 0.19 0.14 14 6 0.00 0.02 -0.01 0.01 -0.15 -0.09 -0.02 0.08 -0.15 15 1 0.05 -0.22 0.22 -0.15 -0.23 -0.11 -0.08 0.11 -0.21 16 1 -0.03 0.35 0.09 0.06 -0.20 -0.12 0.15 0.14 -0.22 17 1 -0.03 -0.06 -0.34 0.15 -0.19 -0.13 -0.15 0.10 -0.20 7 8 9 A A A Frequencies -- 455.9434 456.0221 456.0604 Red. masses -- 2.3661 2.3663 2.3665 Frc consts -- 0.2898 0.2899 0.2900 IR Inten -- 0.2465 0.2463 0.2463 Atom AN X Y Z X Y Z X Y Z 1 7 0.14 -0.01 0.06 -0.05 0.05 0.13 0.02 0.14 -0.04 2 6 -0.02 -0.05 0.16 0.12 -0.08 0.05 -0.07 -0.09 -0.08 3 1 -0.13 -0.04 0.10 0.16 -0.12 -0.06 -0.21 -0.12 -0.30 4 1 0.00 -0.10 0.34 0.11 -0.09 -0.15 -0.05 -0.22 0.03 5 1 -0.13 -0.04 0.10 0.27 -0.17 0.20 -0.06 -0.22 0.04 6 6 -0.11 -0.01 -0.07 -0.07 0.15 0.11 -0.06 -0.06 0.11 7 1 -0.22 0.00 -0.10 -0.03 0.12 0.01 -0.18 0.03 0.34 8 1 -0.28 0.12 0.05 -0.08 0.20 0.13 -0.04 -0.23 0.06 9 1 -0.10 -0.16 -0.29 -0.07 0.17 0.08 -0.04 -0.22 0.08 10 6 -0.11 0.02 -0.06 0.05 -0.03 -0.12 0.05 0.19 -0.04 11 1 -0.25 -0.18 -0.04 0.06 -0.22 -0.17 0.05 0.19 -0.04 12 1 -0.22 0.00 -0.09 0.14 0.20 -0.27 0.05 0.17 -0.03 13 1 -0.15 0.27 -0.16 0.06 -0.17 -0.19 0.05 0.16 -0.03 14 6 0.17 0.04 -0.07 -0.07 -0.06 -0.11 0.07 -0.11 0.03 15 1 0.09 0.05 -0.11 -0.31 -0.12 -0.17 -0.04 -0.22 0.07 16 1 0.28 0.07 -0.11 0.13 -0.07 -0.20 -0.06 -0.23 0.06 17 1 0.08 0.05 -0.11 -0.03 -0.09 -0.20 0.35 -0.16 0.04 10 11 12 A A A Frequencies -- 736.0860 940.1441 940.2173 Red. masses -- 4.0009 2.6863 2.6870 Frc consts -- 1.2772 1.3989 1.3995 IR Inten -- 0.0000 21.8501 21.8457 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.08 -0.10 0.20 0.18 -0.16 -0.01 2 6 0.11 -0.06 0.23 -0.11 0.02 -0.13 -0.01 -0.01 -0.12 3 1 0.10 -0.06 0.22 0.10 0.01 0.04 -0.04 0.05 0.12 4 1 0.11 -0.05 0.21 -0.14 0.11 -0.36 0.01 0.04 0.18 5 1 0.10 -0.05 0.22 0.08 0.03 -0.04 -0.22 0.13 -0.36 6 6 0.10 -0.16 -0.18 0.03 -0.11 -0.05 -0.03 0.09 0.15 7 1 0.09 -0.16 -0.17 0.16 -0.22 -0.34 -0.06 0.04 -0.05 8 1 0.09 -0.15 -0.18 -0.03 0.18 0.06 -0.18 0.25 0.26 9 1 0.10 -0.15 -0.17 0.00 0.11 -0.03 -0.03 -0.01 -0.11 10 6 0.05 0.25 -0.06 0.02 0.16 0.00 0.07 0.09 -0.04 11 1 0.05 0.23 -0.07 0.01 -0.13 -0.05 -0.11 -0.01 0.03 12 1 0.05 0.24 -0.05 0.08 0.37 -0.14 -0.13 -0.13 0.04 13 1 0.06 0.23 -0.06 0.03 -0.01 -0.09 0.04 0.42 -0.08 14 6 -0.26 -0.03 0.02 0.11 -0.01 0.04 -0.15 -0.07 0.01 15 1 -0.24 -0.02 0.02 -0.09 0.04 -0.09 0.09 0.10 -0.01 16 1 -0.24 -0.03 0.01 0.43 0.08 -0.07 -0.03 0.09 -0.01 17 1 -0.24 -0.04 0.02 -0.17 0.01 -0.09 -0.41 -0.01 0.04 13 14 15 A A A Frequencies -- 940.2743 1077.0087 1077.0945 Red. masses -- 2.6871 1.1939 1.1939 Frc consts -- 1.3997 0.8160 0.8161 IR Inten -- 21.8435 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.14 0.15 0.12 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.08 -0.12 -0.06 -0.02 0.03 -0.01 -0.07 -0.01 3 1 -0.20 0.05 -0.38 0.22 -0.06 0.11 0.15 -0.01 0.36 4 1 0.00 -0.11 0.08 -0.11 0.10 -0.38 -0.05 0.18 -0.06 5 1 -0.02 -0.10 0.05 0.20 0.03 0.13 -0.05 0.17 -0.25 6 6 0.09 -0.06 -0.08 0.01 -0.03 0.03 0.01 0.06 -0.04 7 1 -0.13 0.02 0.04 0.03 -0.08 -0.16 -0.14 0.19 0.33 8 1 -0.12 0.01 0.05 -0.07 0.16 0.11 0.04 -0.27 -0.14 9 1 0.12 -0.28 -0.31 -0.01 0.04 -0.08 0.05 -0.19 0.02 10 6 0.00 -0.13 0.07 0.06 -0.01 0.00 0.00 0.02 0.08 11 1 -0.11 -0.41 0.07 -0.17 -0.16 0.08 -0.03 -0.40 -0.01 12 1 -0.05 0.04 -0.09 -0.16 -0.14 -0.01 0.03 0.36 -0.19 13 1 -0.03 0.08 -0.10 0.02 0.36 -0.10 -0.01 -0.06 -0.18 14 6 -0.15 0.01 0.04 -0.01 0.05 -0.06 0.00 -0.01 -0.02 15 1 -0.41 -0.08 0.00 0.05 -0.13 0.13 0.12 0.01 0.02 16 1 0.06 -0.06 -0.07 -0.38 -0.15 0.06 -0.11 0.01 0.03 17 1 0.07 -0.06 -0.07 0.38 0.01 0.09 -0.01 0.01 0.06 16 17 18 A A A Frequencies -- 1077.2410 1183.8447 1184.0082 Red. masses -- 1.1940 1.3052 1.3053 Frc consts -- 0.8164 1.0777 1.0781 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 0.02 0.07 0.02 -0.03 -0.01 0.08 0.03 3 1 0.04 -0.02 -0.16 -0.20 0.06 -0.11 -0.07 0.01 -0.31 4 1 -0.04 -0.05 -0.20 0.12 -0.10 0.34 0.01 -0.15 -0.06 5 1 0.16 -0.09 0.24 -0.18 -0.04 -0.11 0.10 -0.15 0.29 6 6 0.07 0.01 0.03 -0.03 -0.06 0.04 -0.07 0.01 -0.04 7 1 -0.21 0.07 0.02 0.16 -0.19 -0.28 0.13 0.00 0.09 8 1 -0.24 0.11 0.20 0.03 0.20 0.08 0.20 -0.17 -0.22 9 1 0.09 -0.26 -0.35 -0.07 0.22 0.05 -0.07 0.14 0.28 10 6 -0.04 0.01 0.00 -0.03 0.02 0.07 0.07 -0.01 0.04 11 1 0.11 0.09 -0.05 0.06 -0.23 -0.03 -0.15 -0.27 0.08 12 1 0.12 0.12 0.00 0.09 0.34 -0.13 -0.14 -0.01 -0.07 13 1 -0.01 -0.25 0.06 -0.02 -0.20 -0.10 0.03 0.30 -0.15 14 6 0.00 -0.06 -0.05 -0.01 0.02 -0.08 0.01 -0.08 -0.02 15 1 0.43 0.12 0.01 0.21 -0.06 0.10 0.29 0.12 -0.05 16 1 -0.19 0.13 0.09 -0.36 -0.05 0.06 0.00 0.15 0.04 17 1 -0.26 0.04 0.15 0.17 0.04 0.13 -0.33 0.01 0.08 19 20 21 A A A Frequencies -- 1305.7785 1305.8666 1305.8856 Red. masses -- 2.0669 2.0671 2.0666 Frc consts -- 2.0764 2.0769 2.0765 IR Inten -- 1.0950 1.0894 1.0868 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 -0.15 0.16 -0.03 0.17 0.15 0.22 0.00 0.05 2 6 0.03 0.07 -0.05 0.02 -0.08 -0.06 -0.09 0.00 0.00 3 1 -0.16 0.08 -0.15 -0.03 0.02 0.33 0.25 -0.07 0.04 4 1 0.08 -0.17 0.19 0.00 0.23 0.17 -0.11 0.05 -0.24 5 1 -0.11 -0.16 0.07 -0.08 0.13 -0.29 0.24 0.06 0.12 6 6 0.02 0.08 -0.07 0.00 -0.06 -0.04 -0.10 0.00 -0.03 7 1 -0.08 0.19 0.31 0.05 -0.05 0.01 0.28 -0.06 0.07 8 1 -0.05 -0.29 -0.13 0.03 0.08 -0.02 0.26 -0.05 -0.21 9 1 0.07 -0.25 0.12 -0.02 0.11 0.08 -0.10 0.15 0.30 10 6 0.01 0.04 -0.07 0.02 -0.06 -0.08 -0.10 0.01 -0.03 11 1 -0.05 0.16 -0.01 -0.09 0.28 0.06 0.24 0.19 -0.14 12 1 0.00 -0.19 0.12 -0.02 -0.28 0.09 0.27 0.08 0.11 13 1 0.03 0.01 0.16 0.01 0.18 0.20 -0.05 -0.32 0.15 14 6 0.01 0.07 -0.08 0.01 -0.08 -0.07 -0.07 0.01 -0.03 15 1 0.05 -0.20 0.18 0.36 0.08 -0.03 0.09 -0.03 0.08 16 1 -0.32 -0.16 0.02 -0.18 0.23 0.10 -0.08 -0.02 -0.02 17 1 0.28 0.06 0.14 -0.22 0.04 0.24 0.12 0.00 0.07 22 23 24 A A A Frequencies -- 1455.0309 1455.0985 1455.1419 Red. masses -- 1.1447 1.1447 1.1446 Frc consts -- 1.4278 1.4280 1.4280 IR Inten -- 5.4083 5.4038 5.4160 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.02 -0.03 0.01 0.03 -0.02 0.04 -0.01 0.00 2 6 -0.02 0.02 -0.04 -0.03 0.01 -0.05 0.02 -0.01 0.05 3 1 0.16 0.03 0.23 0.16 0.03 0.25 -0.12 -0.04 -0.24 4 1 0.02 -0.10 0.27 0.01 -0.07 0.27 -0.02 0.07 -0.28 5 1 0.17 -0.14 0.20 0.19 -0.12 0.19 -0.15 0.14 -0.18 6 6 0.03 -0.05 -0.06 0.00 -0.01 0.00 0.01 -0.02 -0.03 7 1 -0.22 0.13 0.37 -0.01 0.00 0.01 -0.07 0.06 0.19 8 1 -0.26 0.32 0.19 0.00 0.04 0.01 -0.10 0.15 0.07 9 1 0.00 0.31 0.32 -0.01 0.04 0.01 -0.01 0.14 0.17 10 6 -0.01 -0.03 0.01 0.02 0.08 -0.02 -0.01 0.00 0.00 11 1 0.08 0.17 0.01 -0.17 -0.42 -0.04 0.03 0.03 -0.01 12 1 0.06 0.17 -0.11 -0.17 -0.35 0.23 0.03 0.03 0.00 13 1 -0.03 0.18 -0.07 0.07 -0.44 0.09 -0.01 0.01 0.00 14 6 -0.01 0.00 0.01 0.04 0.00 0.00 0.08 0.01 -0.01 15 1 0.02 0.01 0.01 -0.18 -0.05 -0.06 -0.41 -0.17 -0.09 16 1 0.05 -0.01 -0.02 -0.16 -0.03 0.08 -0.41 -0.11 0.18 17 1 0.04 -0.01 -0.02 -0.20 0.04 -0.02 -0.44 0.11 -0.01 25 26 27 A A A Frequencies -- 1486.8657 1486.9528 1487.0301 Red. masses -- 1.0438 1.0438 1.0438 Frc consts -- 1.3596 1.3597 1.3599 IR Inten -- 0.0001 0.0003 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 0.02 0.02 -0.01 0.01 -0.03 -0.01 -0.02 0.00 0.01 3 1 -0.08 0.08 0.22 -0.29 0.04 -0.03 0.24 -0.10 -0.18 4 1 0.01 -0.10 -0.20 -0.04 0.39 0.09 0.01 -0.14 0.13 5 1 -0.24 -0.23 0.07 0.24 0.01 0.09 0.09 0.21 -0.12 6 6 -0.02 -0.02 0.00 -0.02 0.01 -0.02 0.00 -0.02 0.02 7 1 0.10 0.02 0.24 0.35 -0.03 0.15 -0.16 0.04 0.09 8 1 0.26 0.25 -0.06 -0.04 0.22 0.05 0.22 0.05 -0.08 9 1 -0.03 -0.01 -0.24 0.03 -0.30 0.08 -0.04 0.20 -0.23 10 6 0.00 -0.01 -0.03 0.02 0.00 0.02 0.03 -0.01 -0.01 11 1 -0.22 -0.08 0.07 0.00 0.18 0.06 -0.31 0.15 0.19 12 1 0.19 0.11 -0.02 -0.30 -0.02 -0.14 -0.16 0.13 -0.22 13 1 0.01 0.07 0.34 0.02 -0.18 -0.21 0.05 -0.16 0.17 14 6 0.00 0.01 0.03 0.00 0.02 0.01 0.00 0.03 -0.02 15 1 0.14 0.19 -0.07 0.15 -0.02 0.11 0.08 -0.27 0.28 16 1 -0.12 -0.23 0.01 0.01 -0.29 -0.07 0.17 -0.20 -0.15 17 1 -0.02 -0.08 -0.36 -0.12 -0.01 -0.19 -0.19 0.09 0.13 28 29 30 A A A Frequencies -- 1501.8486 1501.9217 1512.2321 Red. masses -- 1.0343 1.0344 1.1773 Frc consts -- 1.3746 1.3747 1.5863 IR Inten -- 0.0000 0.0001 0.0002 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.02 0.00 0.02 -0.01 -0.01 -0.03 0.01 -0.05 3 1 -0.05 -0.05 -0.19 -0.31 0.10 0.13 0.15 0.04 0.24 4 1 -0.02 0.22 0.20 -0.03 0.26 -0.08 0.01 -0.08 0.27 5 1 0.29 0.18 -0.01 0.02 -0.17 0.15 0.17 -0.14 0.19 6 6 0.02 0.01 0.00 0.01 -0.02 0.02 -0.02 0.04 0.04 7 1 -0.17 -0.02 -0.25 -0.27 0.05 0.02 0.14 -0.07 -0.24 8 1 -0.20 -0.27 0.03 0.20 -0.06 -0.10 0.16 -0.21 -0.11 9 1 0.01 0.09 0.18 -0.05 0.28 -0.21 0.00 -0.20 -0.21 10 6 -0.01 0.00 -0.02 -0.02 0.01 0.01 -0.01 -0.06 0.01 11 1 -0.13 -0.16 0.01 0.27 -0.14 -0.17 0.11 0.26 0.03 12 1 0.28 0.08 0.07 0.14 -0.13 0.20 0.10 0.22 -0.15 13 1 0.00 0.15 0.31 -0.04 0.15 -0.16 -0.05 0.27 -0.07 14 6 0.00 0.01 0.02 0.00 0.02 -0.01 0.06 0.01 0.00 15 1 0.17 0.12 0.00 0.08 -0.24 0.25 -0.26 -0.11 -0.06 16 1 -0.09 -0.29 -0.02 0.16 -0.18 -0.13 -0.25 -0.06 0.12 17 1 -0.08 -0.06 -0.32 -0.18 0.08 0.11 -0.28 0.07 -0.01 31 32 33 A A A Frequencies -- 1531.9079 1531.9757 1532.0156 Red. masses -- 1.0581 1.0581 1.0580 Frc consts -- 1.4630 1.4631 1.4631 IR Inten -- 53.4406 53.4028 53.3965 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.01 0.03 -0.03 -0.02 -0.03 0.00 -0.05 0.02 2 6 -0.02 0.01 0.01 0.00 -0.01 0.01 -0.01 -0.02 -0.01 3 1 0.33 -0.12 -0.20 -0.03 -0.04 -0.16 -0.16 -0.01 -0.17 4 1 0.03 -0.25 0.17 -0.01 0.13 0.17 -0.03 0.28 0.16 5 1 0.02 0.25 -0.19 0.21 0.13 -0.01 0.28 0.11 0.04 6 6 -0.01 -0.01 0.00 -0.02 0.00 -0.01 0.00 -0.02 0.02 7 1 0.07 0.02 0.15 0.30 -0.01 0.23 -0.22 0.08 0.15 8 1 0.14 0.15 -0.03 0.07 0.30 0.04 0.30 0.03 -0.13 9 1 0.00 -0.05 -0.15 0.02 -0.25 -0.08 -0.05 0.24 -0.30 10 6 -0.02 0.01 0.01 -0.01 0.00 -0.02 0.01 0.01 0.00 11 1 0.36 -0.07 -0.19 -0.05 -0.26 -0.05 -0.02 0.09 0.03 12 1 0.03 -0.21 0.20 0.35 0.05 0.14 -0.10 0.01 -0.06 13 1 -0.04 0.14 -0.31 -0.02 0.24 0.26 0.01 -0.07 -0.05 14 6 0.01 0.01 0.01 0.01 0.00 -0.02 0.00 -0.02 0.01 15 1 0.16 0.12 -0.01 -0.15 -0.16 0.05 -0.14 0.24 -0.29 16 1 -0.09 -0.21 0.00 0.14 0.21 -0.02 -0.19 0.27 0.16 17 1 -0.05 -0.05 -0.26 0.03 0.07 0.30 0.26 -0.08 -0.06 34 35 36 A A A Frequencies -- 3086.3767 3086.4163 3086.4364 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7825 5.7827 5.7827 IR Inten -- 1.0653 1.0663 1.0662 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 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 3 1 -0.10 -0.44 0.10 -0.01 -0.03 0.01 -0.04 -0.19 0.04 4 1 0.46 0.06 -0.04 0.02 0.00 0.00 0.19 0.02 -0.02 5 1 -0.18 0.29 0.32 -0.01 0.02 0.02 -0.07 0.11 0.12 6 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.02 7 1 0.00 0.02 0.00 -0.05 -0.20 0.06 0.10 0.42 -0.12 8 1 0.00 0.00 0.00 -0.09 0.05 -0.19 0.19 -0.11 0.39 9 1 -0.01 0.00 0.00 0.20 0.03 -0.01 -0.45 -0.06 0.02 10 6 0.01 0.02 -0.01 0.00 -0.02 0.00 0.00 -0.02 0.01 11 1 0.13 -0.06 0.28 -0.10 0.05 -0.21 -0.13 0.06 -0.27 12 1 0.12 -0.19 -0.23 -0.09 0.14 0.17 -0.11 0.17 0.21 13 1 -0.32 -0.03 0.02 0.23 0.02 -0.01 0.30 0.03 -0.02 14 6 -0.01 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 15 1 0.05 -0.08 -0.09 0.16 -0.29 -0.34 0.02 -0.03 -0.03 16 1 0.05 -0.03 0.11 0.19 -0.11 0.43 0.01 -0.01 0.03 17 1 0.02 0.13 -0.03 0.08 0.46 -0.11 0.01 0.03 -0.01 37 38 39 A A A Frequencies -- 3094.9632 3187.5162 3187.5438 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8272 6.6375 6.6376 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.02 0.04 0.03 -0.01 0.02 -0.05 -0.02 3 1 0.06 0.27 -0.06 -0.07 -0.34 0.08 0.08 0.32 -0.08 4 1 -0.28 -0.04 0.02 -0.36 -0.04 0.03 -0.12 -0.02 0.01 5 1 0.11 -0.18 -0.20 0.00 0.01 0.01 -0.18 0.28 0.32 6 6 0.01 -0.01 -0.02 0.01 0.01 0.00 -0.01 0.04 -0.04 7 1 0.06 0.27 -0.07 -0.02 -0.10 0.03 -0.09 -0.37 0.10 8 1 0.12 -0.07 0.25 0.00 0.00 0.01 0.20 -0.10 0.39 9 1 -0.29 -0.04 0.01 -0.10 -0.01 0.00 0.05 0.01 -0.01 10 6 0.00 0.02 -0.01 -0.05 0.01 -0.01 -0.01 0.01 0.05 11 1 0.12 -0.06 0.25 0.14 -0.07 0.30 -0.14 0.07 -0.29 12 1 0.11 -0.17 -0.21 0.04 -0.08 -0.10 0.15 -0.23 -0.28 13 1 -0.29 -0.03 0.02 0.47 0.05 -0.03 0.06 0.01 0.00 14 6 -0.02 0.00 0.00 0.01 -0.05 0.03 0.00 0.00 0.01 15 1 0.10 -0.18 -0.20 -0.04 0.07 0.09 0.02 -0.04 -0.05 16 1 0.11 -0.06 0.26 -0.14 0.07 -0.31 -0.05 0.03 -0.11 17 1 0.05 0.27 -0.07 0.08 0.44 -0.11 0.01 0.06 -0.01 40 41 42 A A A Frequencies -- 3187.5964 3188.4257 3188.4893 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6378 6.6493 6.6495 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.00 -0.02 0.03 -0.03 -0.02 -0.03 -0.03 0.01 3 1 -0.02 -0.12 0.03 0.04 0.16 -0.04 0.07 0.34 -0.07 4 1 -0.32 -0.04 0.03 -0.23 -0.04 0.02 0.32 0.04 -0.03 5 1 -0.07 0.13 0.14 -0.15 0.25 0.28 -0.02 0.02 0.03 6 6 -0.05 -0.02 -0.01 0.02 -0.02 0.03 0.04 0.03 -0.01 7 1 0.05 0.26 -0.07 0.06 0.23 -0.06 -0.07 -0.31 0.09 8 1 0.08 -0.05 0.18 -0.17 0.10 -0.35 -0.01 0.02 -0.04 9 1 0.48 0.07 -0.02 -0.16 -0.03 0.01 -0.37 -0.05 0.01 10 6 0.02 -0.01 -0.03 -0.05 0.01 0.00 -0.01 -0.01 -0.05 11 1 0.05 -0.03 0.10 0.06 -0.03 0.15 0.17 -0.08 0.34 12 1 -0.10 0.16 0.20 0.08 -0.14 -0.17 -0.13 0.19 0.24 13 1 -0.16 -0.02 0.00 0.40 0.04 -0.02 0.05 0.00 -0.01 14 6 0.00 0.03 0.05 -0.01 0.05 -0.02 0.00 0.01 0.05 15 1 0.17 -0.30 -0.34 0.06 -0.10 -0.13 0.13 -0.23 -0.26 16 1 -0.13 0.08 -0.29 0.09 -0.05 0.22 -0.13 0.08 -0.30 17 1 -0.03 -0.15 0.05 -0.07 -0.39 0.10 0.00 -0.03 0.02 43 44 45 A A A Frequencies -- 3193.4933 3193.5200 3193.5276 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6623 6.6624 6.6625 IR Inten -- 0.7964 0.7963 0.7959 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 0.03 0.02 -0.01 0.03 0.01 -0.04 -0.03 0.01 3 1 -0.04 -0.16 0.04 -0.06 -0.22 0.05 0.08 0.39 -0.09 4 1 0.22 0.03 -0.01 0.07 0.02 -0.01 0.44 0.05 -0.04 5 1 0.14 -0.23 -0.25 0.13 -0.20 -0.23 0.01 -0.03 -0.03 6 6 -0.03 0.02 -0.03 0.02 0.00 0.02 -0.04 -0.04 0.02 7 1 -0.05 -0.18 0.05 0.01 0.02 -0.01 0.09 0.43 -0.12 8 1 0.18 -0.10 0.37 -0.10 0.06 -0.21 -0.04 0.01 -0.06 9 1 0.25 0.04 -0.02 -0.19 -0.03 0.01 0.38 0.05 -0.01 10 6 -0.05 0.01 -0.01 0.00 0.01 0.06 -0.03 0.01 0.01 11 1 0.10 -0.05 0.23 -0.18 0.09 -0.37 0.01 -0.01 0.04 12 1 0.06 -0.10 -0.13 0.16 -0.25 -0.30 0.08 -0.12 -0.15 13 1 0.41 0.04 -0.02 -0.01 0.00 0.01 0.27 0.03 -0.01 14 6 -0.01 0.04 -0.02 0.00 0.02 0.05 0.00 -0.03 0.02 15 1 0.05 -0.09 -0.11 0.16 -0.29 -0.33 -0.02 0.03 0.04 16 1 0.10 -0.05 0.22 -0.15 0.09 -0.33 -0.09 0.05 -0.20 17 1 -0.07 -0.36 0.09 -0.02 -0.10 0.03 0.06 0.29 -0.07 ------------------- - 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 -- 390.82744 390.83142 390.83320 X 0.99971 -0.01141 -0.02105 Y 0.01185 0.99971 0.02078 Z 0.02081 -0.02103 0.99956 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22162 0.22161 0.22161 Rotational constants (GHZ): 4.61774 4.61770 4.61768 Zero-point vibrational energy 430845.4 (Joules/Mol) 102.97452 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 266.28 416.86 417.79 417.93 519.52 (Kelvin) 519.65 656.00 656.11 656.17 1059.06 1352.66 1352.76 1352.84 1549.57 1549.70 1549.91 1703.29 1703.52 1878.72 1878.85 1878.88 2093.46 2093.56 2093.62 2139.27 2139.39 2139.50 2160.82 2160.93 2175.76 2204.07 2204.17 2204.23 4440.60 4440.66 4440.69 4452.96 4586.12 4586.16 4586.23 4587.43 4587.52 4594.72 4594.76 4594.77 Zero-point correction= 0.164100 (Hartree/Particle) Thermal correction to Energy= 0.170739 Thermal correction to Enthalpy= 0.171683 Thermal correction to Gibbs Free Energy= 0.135182 Sum of electronic and zero-point Energies= -214.017173 Sum of electronic and thermal Energies= -214.010534 Sum of electronic and thermal Enthalpies= -214.009590 Sum of electronic and thermal Free Energies= -214.046091 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.140 24.837 76.823 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.363 18.876 12.405 Vibration 1 0.631 1.860 2.277 Vibration 2 0.686 1.693 1.476 Vibration 3 0.686 1.692 1.472 Vibration 4 0.686 1.691 1.471 Vibration 5 0.735 1.552 1.117 Vibration 6 0.735 1.552 1.117 Vibration 7 0.814 1.348 0.778 Vibration 8 0.814 1.348 0.778 Vibration 9 0.814 1.347 0.778 Q Log10(Q) Ln(Q) Total Bot 0.661841D-62 -62.179246 -143.173005 Total V=0 0.200220D+14 13.301508 30.627854 Vib (Bot) 0.301834D-74 -74.520231 -171.589174 Vib (Bot) 1 0.108334D+01 0.034766 0.080051 Vib (Bot) 2 0.660121D+00 -0.180376 -0.415332 Vib (Bot) 3 0.658420D+00 -0.181497 -0.417912 Vib (Bot) 4 0.658179D+00 -0.181656 -0.418278 Vib (Bot) 5 0.507245D+00 -0.294782 -0.678761 Vib (Bot) 6 0.507090D+00 -0.294915 -0.679066 Vib (Bot) 7 0.374295D+00 -0.426786 -0.982710 Vib (Bot) 8 0.374207D+00 -0.426889 -0.982947 Vib (Bot) 9 0.374163D+00 -0.426939 -0.983063 Vib (V=0) 0.913109D+01 0.960523 2.211685 Vib (V=0) 1 0.169316D+01 0.228698 0.526596 Vib (V=0) 2 0.132811D+01 0.123233 0.283754 Vib (V=0) 3 0.132675D+01 0.122789 0.282733 Vib (V=0) 4 0.132656D+01 0.122727 0.282589 Vib (V=0) 5 0.121225D+01 0.083592 0.192477 Vib (V=0) 6 0.121214D+01 0.083552 0.192386 Vib (V=0) 7 0.112458D+01 0.050989 0.117407 Vib (V=0) 8 0.112452D+01 0.050969 0.117360 Vib (V=0) 9 0.112450D+01 0.050959 0.117337 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874640D+05 4.941829 11.378983 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000006039 0.000007335 -0.000003632 2 6 0.000043866 -0.000029130 0.000092600 3 1 0.000015522 0.000067560 -0.000015463 4 1 -0.000063414 -0.000003349 0.000006189 5 1 0.000023671 -0.000042465 -0.000048040 6 6 0.000035613 -0.000066351 -0.000078660 7 1 0.000010778 0.000064305 -0.000014349 8 1 0.000027890 -0.000014960 0.000058495 9 1 -0.000064092 -0.000006819 0.000005192 10 6 0.000026716 0.000096927 -0.000015935 11 1 0.000028591 -0.000017185 0.000056416 12 1 0.000023810 -0.000040780 -0.000047954 13 1 -0.000071489 -0.000007690 -0.000000621 14 6 -0.000103894 -0.000007295 0.000006387 15 1 0.000026627 -0.000039869 -0.000049127 16 1 0.000031349 -0.000019392 0.000063565 17 1 0.000014495 0.000059157 -0.000015062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103894 RMS 0.000044159 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 --- 0.00131 0.00339 0.00341 0.00341 0.01072 Eigenvalues --- 0.01073 0.01715 0.01715 0.01716 0.05297 Eigenvalues --- 0.06376 0.06377 0.06380 0.06862 0.06864 Eigenvalues --- 0.06865 0.07902 0.07903 0.10820 0.10821 Eigenvalues --- 0.10821 0.11209 0.11210 0.11210 0.13245 Eigenvalues --- 0.13246 0.19578 0.19578 0.19578 0.23928 Eigenvalues --- 0.42121 0.42126 0.42127 0.61863 0.67074 Eigenvalues --- 0.67082 0.67084 0.77858 0.77861 0.77861 Eigenvalues --- 0.90569 0.90576 0.90576 0.94051 0.94052 Angle between quadratic step and forces= 79.44 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000001 0.000000 -0.000002 0.000002 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 Y1 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.20036 0.00004 0.00000 0.00006 0.00007 1.20043 Y2 -0.66563 -0.00003 0.00000 -0.00002 -0.00003 -0.66565 Z2 2.50027 0.00009 0.00000 0.00013 0.00013 2.50041 X3 0.77510 0.00002 0.00000 0.00117 0.00117 0.77627 Y3 -2.63262 0.00007 0.00000 -0.00021 -0.00021 -2.63283 Z3 2.94184 -0.00002 0.00000 -0.00059 -0.00059 2.94125 X4 3.23813 -0.00006 0.00000 -0.00026 -0.00026 3.23787 Y4 -0.39946 0.00000 0.00000 0.00129 0.00128 -0.39818 Z4 2.35374 0.00001 0.00000 0.00054 0.00053 2.35427 X5 0.43019 0.00002 0.00000 -0.00092 -0.00091 0.42929 Y5 0.56814 -0.00004 0.00000 -0.00100 -0.00100 0.56714 Z5 3.95956 -0.00005 0.00000 0.00017 0.00017 3.95973 X6 1.05063 0.00004 0.00000 -0.00002 -0.00003 1.05060 Y6 -1.69411 -0.00007 0.00000 -0.00012 -0.00012 -1.69423 Z6 -2.03997 -0.00008 0.00000 -0.00011 -0.00012 -2.04008 X7 0.62786 0.00001 0.00000 -0.00083 -0.00084 0.62702 Y7 -3.65343 0.00006 0.00000 0.00016 0.00016 -3.65326 Z7 -1.56332 -0.00001 0.00000 -0.00049 -0.00049 -1.56381 X8 0.17186 0.00003 0.00000 0.00064 0.00062 0.17248 Y8 -1.19901 -0.00001 0.00000 0.00047 0.00047 -1.19855 Z8 -3.83649 0.00006 0.00000 -0.00005 -0.00005 -3.83654 X9 3.08938 -0.00006 0.00000 -0.00008 -0.00009 3.08929 Y9 -1.41864 -0.00001 0.00000 -0.00076 -0.00077 -1.41941 Z9 -2.15151 0.00001 0.00000 0.00051 0.00050 -2.15100 X10 0.57291 0.00003 0.00000 0.00008 0.00009 0.57300 Y10 2.72094 0.00010 0.00000 0.00011 0.00011 2.72105 Z10 -0.63525 -0.00002 0.00000 -0.00005 -0.00005 -0.63531 X11 -0.30107 0.00003 0.00000 -0.00042 -0.00041 -0.30148 Y11 3.18227 -0.00002 0.00000 0.00017 0.00017 3.18244 Z11 -2.44307 0.00006 0.00000 0.00041 0.00041 -2.44265 X12 -0.19360 0.00002 0.00000 0.00074 0.00076 -0.19284 Y12 3.92799 -0.00004 0.00000 -0.00006 -0.00006 3.92793 Z12 0.84810 -0.00005 0.00000 0.00016 0.00016 0.84826 X13 2.61549 -0.00007 0.00000 -0.00013 -0.00012 2.61537 Y13 2.96182 -0.00001 0.00000 -0.00015 -0.00016 2.96167 Z13 -0.75651 0.00000 0.00000 -0.00078 -0.00078 -0.75729 X14 -2.82390 -0.00010 0.00000 -0.00012 -0.00012 -2.82402 Y14 -0.36121 -0.00001 0.00000 0.00002 0.00003 -0.36118 Z14 0.17495 0.00001 0.00000 0.00004 0.00005 0.17500 X15 -3.56357 0.00003 0.00000 -0.00006 -0.00005 -3.56362 Y15 0.86932 -0.00004 0.00000 0.00044 0.00046 0.86978 Z15 1.65263 -0.00005 0.00000 -0.00055 -0.00054 1.65209 X16 -3.67220 0.00003 0.00000 0.00009 0.00009 -3.67212 Y16 0.12454 -0.00002 0.00000 -0.00070 -0.00068 0.12385 Z16 -1.63870 0.00006 0.00000 -0.00001 0.00000 -1.63870 X17 -3.21739 0.00001 0.00000 0.00002 0.00001 -3.21737 Y17 -2.33087 0.00006 0.00000 0.00032 0.00034 -2.33054 Z17 0.63368 -0.00002 0.00000 0.00066 0.00067 0.63435 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001280 0.001800 YES RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-9.711277D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-039|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| VM3717|23-May-2019|0||# freq b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine pop=(nbo,full)||N(CH3)4+_FREQUENCY_VM||1,1|N,-0.0000 1,-0.000001,0.000002|C,0.635204,-0.352235,1.323088|H,0.410166,-1.39312 2,1.556754|H,1.713543,-0.211386,1.245547|H,0.227647,0.300647,2.09531|C ,0.555967,-0.896484,-1.079503|H,0.332249,-1.93331,-0.827273|H,0.090942 ,-0.634491,-2.030181|H,1.63483,-0.75071,-1.138529|C,0.30317,1.43986,-0 .336161|H,-0.159319,1.683983,-1.292816|H,-0.102449,2.078604,0.448796|H ,1.38406,1.56733,-0.400329|C,-1.494345,-0.191145,0.092578|H,-1.885761, 0.460024,0.874535|H,-1.943246,0.065902,-0.867162|H,-1.702569,-1.233444 ,0.335328||Version=EM64W-G09RevD.01|State=1-A|HF=-214.181273|RMSD=3.00 8e-009|RMSF=4.416e-005|ZeroPoint=0.1641003|Thermal=0.1707387|Dipole=-0 .0000003,0.0000019,0.0000009|DipoleDeriv=-0.3630502,0.000033,0.000013, 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File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 17:16:29 2019.