Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4384. 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 06-Mar-2015 ****************************************** %chk=H:\Inorganic Computational\MWT_N(CH3)4+_Freq_631G_dp.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------------------- N(CH3)4+ Frequency 631G B3LYP ----------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.00001 0.00001 0. C -1.13722 0.86557 0.48588 H -0.90934 1.21511 1.493 H -1.2472 1.71497 -0.18854 H -2.05271 0.27378 0.49392 C 0.16406 -1.1813 0.92524 H 0.98655 -1.79978 0.56551 H 0.38242 -0.81594 1.92886 H -0.7618 -1.75678 0.93031 C -0.30223 -0.49154 -1.3948 H -0.41877 0.36842 -2.05458 H 0.52429 -1.11508 -1.73606 H -1.22423 -1.07276 -1.37208 C 1.27539 0.80727 -0.01631 H 2.08968 0.1736 -0.36819 H 1.14658 1.65708 -0.68685 H 1.48446 1.15735 0.99469 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 0.000009 0.000005 -0.000001 2 6 0 -1.137217 0.865571 0.485875 3 1 0 -0.909336 1.215109 1.493002 4 1 0 -1.247201 1.714973 -0.188536 5 1 0 -2.052708 0.273782 0.493915 6 6 0 0.164057 -1.181302 0.925238 7 1 0 0.986546 -1.799784 0.565511 8 1 0 0.382417 -0.815942 1.928862 9 1 0 -0.761797 -1.756778 0.930314 10 6 0 -0.302229 -0.491537 -1.394800 11 1 0 -0.418771 0.368418 -2.054579 12 1 0 0.524290 -1.115083 -1.736062 13 1 0 -1.224229 -1.072755 -1.372081 14 6 0 1.275391 0.807266 -0.016312 15 1 0 2.089679 0.173604 -0.368190 16 1 0 1.146580 1.657080 -0.686852 17 1 0 1.484462 1.157349 0.994690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509491 0.000000 3 H 2.128954 1.090143 0.000000 4 H 2.128895 1.090142 1.786501 0.000000 5 H 2.128980 1.090139 1.786497 1.786508 0.000000 6 C 1.509459 2.464963 2.686506 3.408893 2.686514 7 H 2.128920 3.408934 3.680243 4.232225 3.679928 8 H 2.128971 2.686817 2.446174 3.680293 3.029258 9 H 2.128878 2.686109 3.028283 3.679741 2.445418 10 C 1.509445 2.464931 3.408903 2.686397 2.686472 11 H 2.128942 2.686491 3.680064 2.445736 3.028783 12 H 2.128896 3.408900 4.232249 3.679977 3.680036 13 H 2.128891 2.686388 3.679970 3.028652 2.445707 14 C 1.509482 2.465009 2.686521 2.686459 3.408985 15 H 2.128948 3.408974 3.680062 3.680063 4.232332 16 H 2.128917 2.686541 3.028843 2.445784 3.680104 17 H 2.128957 2.686490 2.445796 3.028688 3.680087 6 7 8 9 10 6 C 0.000000 7 H 1.090143 0.000000 8 H 1.090151 1.786517 0.000000 9 H 1.090139 1.786514 1.786476 0.000000 10 C 2.464909 2.686126 3.408916 2.686669 0.000000 11 H 3.408905 3.679794 4.232306 3.680178 1.090144 12 H 2.686386 2.445350 3.679848 3.029085 1.090139 13 H 2.686409 3.028260 3.680148 2.445967 1.090144 14 C 2.464951 2.686756 2.686244 3.408894 2.464955 15 H 2.686400 2.446009 3.028266 3.680136 2.686553 16 H 3.408900 3.680208 3.679911 4.232205 2.686409 17 H 2.686556 3.029315 2.445620 3.679940 3.408922 11 12 13 14 15 11 H 0.000000 12 H 1.786503 0.000000 13 H 1.786490 1.786503 0.000000 14 C 2.686504 2.686470 3.408913 0.000000 15 H 3.028891 2.445860 3.680108 1.090142 0.000000 16 H 2.445741 3.028692 3.679983 1.090138 1.786528 17 H 3.680047 3.680066 4.232254 1.090135 1.786472 16 17 16 H 0.000000 17 H 1.786471 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 -0.000009 0.000005 0.000001 2 6 0 1.139134 0.863323 -0.485384 3 1 0 0.912822 1.212512 -1.492987 4 1 0 1.249873 1.713029 0.188521 5 1 0 2.053644 0.270004 -0.492099 6 6 0 -0.165119 -1.181696 -0.924545 7 1 0 -0.988990 -1.798547 -0.565179 8 1 0 -0.381887 -0.816699 -1.928647 9 1 0 0.759779 -1.758717 -0.928298 10 6 0 0.300043 -0.491030 1.395450 11 1 0 0.417372 0.369207 2.054722 12 1 0 -0.527848 -1.112951 1.736352 13 1 0 1.221095 -1.073800 1.374055 14 6 0 -1.274059 0.809401 0.014478 15 1 0 -2.089746 0.177352 0.366015 16 1 0 -1.144489 1.659485 0.684530 17 1 0 -1.481556 1.159100 -0.996981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6173542 4.6172443 4.6171763 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 213.0873434627 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= 6.02D-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=43473520. 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) = -214.181274513 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 1.69D+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 1.85D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.01D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.68D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 5.84D-06. 10 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.42D-13 1.28D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 1.89D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 268 with 54 vectors. Isotropic polarizability for W= 0.000000 47.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64879 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19642 -0.92555 -0.92555 -0.92555 -0.80746 Alpha occ. eigenvalues -- -0.69895 -0.69895 -0.69895 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58036 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57933 Alpha virt. eigenvalues -- -0.13302 -0.06864 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01161 -0.01160 Alpha virt. eigenvalues -- -0.00426 -0.00426 -0.00426 0.03887 0.03888 Alpha virt. eigenvalues -- 0.03888 0.29164 0.29164 0.29165 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37130 0.44843 0.44843 0.44844 Alpha virt. eigenvalues -- 0.54824 0.54825 0.54826 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73003 0.73119 0.73119 0.73120 0.73828 Alpha virt. eigenvalues -- 0.73828 0.77918 0.77918 0.77918 1.03589 Alpha virt. eigenvalues -- 1.03591 1.27492 1.27493 1.27496 1.30283 Alpha virt. eigenvalues -- 1.30284 1.30284 1.58818 1.61875 1.61876 Alpha virt. eigenvalues -- 1.61878 1.63902 1.63905 1.69273 1.69275 Alpha virt. eigenvalues -- 1.69276 1.82226 1.82227 1.82228 1.83660 Alpha virt. eigenvalues -- 1.86858 1.86859 1.86860 1.90597 1.91322 Alpha virt. eigenvalues -- 1.91322 1.91323 1.92364 1.92364 2.10499 Alpha virt. eigenvalues -- 2.10500 2.10501 2.21822 2.21823 2.21824 Alpha virt. eigenvalues -- 2.40722 2.40725 2.44141 2.44142 2.44143 Alpha virt. eigenvalues -- 2.47238 2.47841 2.47843 2.47844 2.66412 Alpha virt. eigenvalues -- 2.66413 2.66414 2.71266 2.71269 2.75275 Alpha virt. eigenvalues -- 2.75277 2.75278 2.95990 3.03767 3.03767 Alpha virt. eigenvalues -- 3.03768 3.20528 3.20528 3.20529 3.23330 Alpha virt. eigenvalues -- 3.23331 3.23332 3.32453 3.32454 3.96317 Alpha virt. eigenvalues -- 4.31127 4.33174 4.33175 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780409 0.240678 -0.028838 -0.028841 -0.028834 0.240677 2 C 0.240678 4.928677 0.390123 0.390124 0.390125 -0.045915 3 H -0.028838 0.390123 0.499888 -0.023036 -0.023037 -0.002985 4 H -0.028841 0.390124 -0.023036 0.499895 -0.023035 0.003862 5 H -0.028834 0.390125 -0.023037 -0.023035 0.499881 -0.002992 6 C 0.240677 -0.045915 -0.002985 0.003862 -0.002992 4.928665 7 H -0.028841 0.003862 0.000010 -0.000192 0.000010 0.390125 8 H -0.028835 -0.002988 0.003153 0.000010 -0.000388 0.390124 9 H -0.028842 -0.002990 -0.000390 0.000011 0.003157 0.390126 10 C 0.240679 -0.045921 0.003862 -0.002990 -0.002989 -0.045920 11 H -0.028837 -0.002989 0.000010 0.003156 -0.000389 0.003862 12 H -0.028841 0.003862 -0.000192 0.000010 0.000010 -0.002993 13 H -0.028842 -0.002990 0.000010 -0.000389 0.003156 -0.002987 14 C 0.240675 -0.045911 -0.002989 -0.002988 0.003861 -0.045915 15 H -0.028838 0.003861 0.000010 0.000010 -0.000192 -0.002986 16 H -0.028841 -0.002989 -0.000389 0.003156 0.000010 0.003862 17 H -0.028834 -0.002989 0.003155 -0.000389 0.000010 -0.002991 7 8 9 10 11 12 1 N -0.028841 -0.028835 -0.028842 0.240679 -0.028837 -0.028841 2 C 0.003862 -0.002988 -0.002990 -0.045921 -0.002989 0.003862 3 H 0.000010 0.003153 -0.000390 0.003862 0.000010 -0.000192 4 H -0.000192 0.000010 0.000011 -0.002990 0.003156 0.000010 5 H 0.000010 -0.000388 0.003157 -0.002989 -0.000389 0.000010 6 C 0.390125 0.390124 0.390126 -0.045920 0.003862 -0.002993 7 H 0.499897 -0.023037 -0.023036 -0.002990 0.000011 0.003158 8 H -0.023037 0.499890 -0.023038 0.003862 -0.000192 0.000010 9 H -0.023036 -0.023038 0.499904 -0.002989 0.000010 -0.000388 10 C -0.002990 0.003862 -0.002989 4.928672 0.390125 0.390126 11 H 0.000011 -0.000192 0.000010 0.390125 0.499890 -0.023036 12 H 0.003158 0.000010 -0.000388 0.390126 -0.023036 0.499895 13 H -0.000390 0.000010 0.003154 0.390125 -0.023038 -0.023036 14 C -0.002989 -0.002989 0.003862 -0.045917 -0.002990 -0.002988 15 H 0.003154 -0.000390 0.000010 -0.002989 -0.000389 0.003155 16 H 0.000010 0.000011 -0.000192 -0.002989 0.003156 -0.000389 17 H -0.000388 0.003156 0.000010 0.003862 0.000010 0.000010 13 14 15 16 17 1 N -0.028842 0.240675 -0.028838 -0.028841 -0.028834 2 C -0.002990 -0.045911 0.003861 -0.002989 -0.002989 3 H 0.000010 -0.002989 0.000010 -0.000389 0.003155 4 H -0.000389 -0.002988 0.000010 0.003156 -0.000389 5 H 0.003156 0.003861 -0.000192 0.000010 0.000010 6 C -0.002987 -0.045915 -0.002986 0.003862 -0.002991 7 H -0.000390 -0.002989 0.003154 0.000010 -0.000388 8 H 0.000010 -0.002989 -0.000390 0.000011 0.003156 9 H 0.003154 0.003862 0.000010 -0.000192 0.000010 10 C 0.390125 -0.045917 -0.002989 -0.002989 0.003862 11 H -0.023038 -0.002990 -0.000389 0.003156 0.000010 12 H -0.023036 -0.002988 0.003155 -0.000389 0.000010 13 H 0.499901 0.003862 0.000010 0.000010 -0.000192 14 C 0.003862 4.928653 0.390127 0.390125 0.390124 15 H 0.000010 0.390127 0.499887 -0.023034 -0.023038 16 H 0.000010 0.390125 -0.023034 0.499899 -0.023039 17 H -0.000192 0.390124 -0.023038 -0.023039 0.499894 Mulliken charges: 1 1 N -0.397056 2 C -0.195631 3 H 0.181634 4 H 0.181626 5 H 0.181635 6 C -0.195618 7 H 0.181626 8 H 0.181632 9 H 0.181620 10 C -0.195618 11 H 0.181629 12 H 0.181624 13 H 0.181624 14 C -0.195611 15 H 0.181631 16 H 0.181624 17 H 0.181628 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397056 2 C 0.349264 6 C 0.349260 10 C 0.349260 14 C 0.349272 APT charges: 1 1 N -0.362860 2 C 0.190831 3 H 0.049970 4 H 0.049964 5 H 0.049964 6 C 0.190818 7 H 0.049960 8 H 0.049963 9 H 0.049955 10 C 0.190821 11 H 0.049966 12 H 0.049964 13 H 0.049964 14 C 0.190829 15 H 0.049968 16 H 0.049961 17 H 0.049960 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.362860 2 C 0.340730 6 C 0.340697 10 C 0.340715 14 C 0.340718 Electronic spatial extent (au): = 447.1318 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8370 YY= -25.8378 ZZ= -25.8376 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0005 YY= -0.0003 ZZ= -0.0002 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2101 YYY= -0.2210 ZZZ= 0.6751 XYY= -0.0547 XXY= 0.8785 XXZ= -0.1896 XZZ= 0.2646 YZZ= -0.6564 YYZ= -0.4867 XYZ= -0.3264 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -172.7198 YYYY= -178.2534 ZZZZ= -171.6706 XXXY= -1.6851 XXXZ= -2.9276 YYYX= 1.2237 YYYZ= 4.3776 ZZZX= 3.3855 ZZZY= -2.0689 XXYY= -54.8867 XXZZ= -61.4609 YYZZ= -55.9255 XXYZ= -2.3089 YYXZ= -0.4578 ZZXY= 0.4618 N-N= 2.130873434627D+02 E-N=-9.116355602522D+02 KE= 2.120121852454D+02 Exact polarizability: 47.613 0.000 47.612 0.000 0.000 47.613 Approx polarizability: 63.538 0.000 63.535 0.000 0.000 63.536 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 --- -2.1414 -0.0006 0.0002 0.0007 5.1201 11.0111 Low frequencies --- 182.9081 288.1971 288.8046 Diagonal vibrational polarizability: 1.4005914 1.4002477 1.4004431 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 -- 182.9078 288.1965 288.8045 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0199 0.0506 0.0508 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 0.01 -0.02 0.01 -0.01 0.00 3 1 0.13 -0.23 -0.11 0.03 -0.12 -0.08 0.22 -0.38 -0.17 4 1 -0.18 0.15 -0.16 -0.11 0.10 -0.11 -0.29 0.24 -0.26 5 1 0.05 0.08 0.27 0.02 0.06 0.11 0.09 0.12 0.45 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.02 7 1 0.19 -0.15 0.16 -0.31 0.25 -0.26 -0.03 0.02 -0.02 8 1 -0.28 -0.01 0.06 0.46 0.00 -0.09 -0.02 0.03 -0.01 9 1 0.10 0.16 -0.22 -0.17 -0.27 0.37 -0.03 0.00 -0.03 10 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 -0.02 -0.01 11 1 0.28 0.01 -0.06 0.09 0.01 -0.02 -0.24 -0.04 0.06 12 1 -0.13 0.23 0.11 0.01 0.05 0.03 0.12 -0.23 -0.11 13 1 -0.15 -0.24 -0.05 0.00 -0.04 -0.03 0.14 0.19 0.02 14 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 0.01 0.02 15 1 -0.05 -0.08 -0.27 -0.05 -0.10 -0.23 0.05 0.08 0.23 16 1 -0.10 -0.16 0.22 -0.10 -0.16 0.23 0.10 0.12 -0.14 17 1 0.15 0.24 0.05 0.12 0.22 0.07 -0.11 -0.15 -0.01 4 5 6 A A A Frequencies -- 289.1626 360.8714 360.9537 Red. masses -- 1.0331 2.3450 2.3453 Frc consts -- 0.0509 0.1799 0.1800 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 0.02 0.02 -0.08 0.14 0.06 0.08 -0.02 0.16 3 1 0.02 -0.02 -0.01 -0.13 0.19 0.08 0.24 0.08 0.15 4 1 -0.07 0.05 -0.01 -0.23 0.11 0.12 0.03 -0.08 0.24 5 1 0.01 0.05 0.08 0.01 0.29 0.03 0.05 -0.06 0.24 6 6 0.02 0.01 -0.02 -0.05 -0.10 0.14 -0.17 0.04 -0.03 7 1 -0.06 0.07 -0.11 -0.05 -0.02 0.28 -0.22 0.14 0.02 8 1 0.16 0.02 -0.04 -0.09 -0.26 0.09 -0.22 0.12 0.01 9 1 -0.02 -0.05 0.09 -0.07 -0.13 0.19 -0.25 -0.08 -0.15 10 6 0.00 -0.01 0.00 0.07 -0.15 -0.07 0.16 0.08 -0.01 11 1 0.41 -0.01 -0.08 0.13 -0.25 0.06 0.20 0.13 -0.08 12 1 -0.19 0.32 0.15 0.09 -0.20 -0.10 0.25 0.05 0.16 13 1 -0.23 -0.37 -0.09 0.06 -0.15 -0.23 0.19 0.14 -0.10 14 6 -0.01 -0.02 0.00 0.06 0.10 -0.13 -0.07 -0.11 -0.12 15 1 0.07 0.07 0.34 -0.05 0.23 -0.17 -0.03 -0.19 -0.17 16 1 0.10 0.18 -0.27 0.10 0.14 -0.17 -0.24 -0.05 -0.16 17 1 -0.21 -0.32 -0.06 0.21 0.06 -0.17 -0.01 -0.20 -0.17 7 8 9 A A A Frequencies -- 455.6323 455.6485 455.7736 Red. masses -- 2.3651 2.3650 2.3650 Frc consts -- 0.2893 0.2893 0.2895 IR Inten -- 0.2464 0.2462 0.2474 Atom AN X Y Z X Y Z X Y Z 1 7 0.07 0.07 -0.11 0.13 -0.01 0.08 -0.03 0.13 0.07 2 6 0.15 0.10 0.00 0.00 0.09 -0.11 0.08 -0.07 -0.08 3 1 0.26 0.17 0.00 -0.24 -0.02 -0.10 0.08 -0.18 -0.12 4 1 0.09 0.05 0.08 -0.02 0.16 -0.20 0.31 0.00 -0.21 5 1 0.14 0.08 0.07 0.08 0.22 -0.24 -0.05 -0.27 -0.07 6 6 -0.06 -0.07 0.09 -0.10 0.10 0.00 0.06 0.13 0.13 7 1 -0.08 0.09 0.32 -0.17 0.21 0.02 0.09 0.08 0.12 8 1 -0.14 -0.28 0.03 -0.17 0.26 0.08 0.08 0.05 0.10 9 1 -0.12 -0.16 0.14 -0.20 -0.07 -0.19 0.09 0.18 0.19 10 6 -0.11 0.02 -0.13 -0.07 -0.06 0.14 0.03 -0.12 -0.03 11 1 -0.17 -0.04 -0.05 -0.14 -0.08 0.18 0.11 -0.30 0.18 12 1 -0.21 0.05 -0.29 -0.18 -0.01 -0.04 0.04 -0.20 -0.14 13 1 -0.15 -0.05 0.00 -0.11 -0.13 0.28 0.01 -0.15 -0.25 14 6 -0.02 -0.09 0.09 0.10 -0.12 -0.07 -0.15 0.00 -0.06 15 1 0.15 -0.27 0.17 0.11 -0.17 -0.13 -0.07 -0.13 -0.11 16 1 -0.07 -0.15 0.17 -0.08 -0.05 -0.12 -0.36 0.06 -0.09 17 1 -0.25 -0.03 0.17 0.17 -0.22 -0.12 -0.11 -0.11 -0.10 10 11 12 A A A Frequencies -- 735.8310 939.7865 939.8255 Red. masses -- 4.0026 2.6867 2.6873 Frc consts -- 1.2769 1.3980 1.3985 IR Inten -- 0.0000 21.8327 21.8277 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.15 -0.13 0.13 0.17 0.03 -0.16 2 6 0.20 0.15 -0.08 0.04 -0.03 0.03 -0.15 -0.14 0.04 3 1 0.18 0.14 -0.09 -0.33 -0.14 0.08 -0.03 0.02 0.07 4 1 0.18 0.15 -0.07 -0.08 0.06 -0.07 -0.27 -0.19 0.13 5 1 0.19 0.13 -0.08 0.22 0.24 -0.18 -0.03 0.04 0.06 6 6 -0.03 -0.20 -0.16 0.04 -0.03 0.03 0.05 0.06 0.00 7 1 -0.03 -0.20 -0.15 -0.08 0.06 -0.07 0.00 0.32 0.30 8 1 -0.03 -0.19 -0.16 -0.03 0.32 0.18 -0.11 -0.16 -0.05 9 1 -0.02 -0.19 -0.15 -0.08 -0.22 -0.28 -0.09 -0.17 -0.03 10 6 0.05 -0.08 0.24 -0.01 0.05 -0.19 0.08 -0.04 0.11 11 1 0.05 -0.07 0.23 -0.11 0.08 -0.22 -0.09 -0.01 0.09 12 1 0.04 -0.08 0.23 -0.08 0.13 -0.20 -0.12 0.08 -0.17 13 1 0.06 -0.08 0.22 -0.03 0.00 0.12 0.02 -0.15 0.37 14 6 -0.22 0.14 0.00 -0.17 0.10 0.04 -0.09 0.10 -0.04 15 1 -0.21 0.13 0.00 -0.22 0.12 -0.05 0.15 -0.15 0.07 16 1 -0.20 0.14 0.01 -0.19 0.17 -0.04 -0.08 -0.01 0.09 17 1 -0.21 0.13 -0.01 0.10 -0.05 -0.07 -0.36 0.17 0.04 13 14 15 A A A Frequencies -- 940.0003 1076.6774 1076.7402 Red. masses -- 2.6861 1.1939 1.1939 Frc consts -- 1.3984 0.8154 0.8155 IR Inten -- 21.8140 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.07 0.20 0.11 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 -0.04 0.08 0.03 -0.01 0.07 0.02 -0.05 -0.03 3 1 -0.16 -0.22 0.03 -0.36 -0.25 0.07 -0.03 0.15 0.05 4 1 0.21 0.10 -0.14 0.10 0.19 -0.19 -0.30 -0.13 0.12 5 1 -0.20 -0.18 0.00 0.09 0.09 -0.22 0.21 0.23 -0.01 6 6 -0.02 -0.18 -0.15 0.03 0.01 -0.02 -0.02 -0.04 0.05 7 1 -0.04 -0.06 -0.02 0.00 0.18 0.17 -0.05 -0.20 -0.29 8 1 -0.05 -0.14 -0.13 -0.10 -0.11 -0.04 0.10 0.31 0.15 9 1 -0.01 -0.17 -0.10 -0.06 -0.14 -0.01 0.05 0.09 -0.13 10 6 0.00 0.07 -0.03 -0.07 -0.02 0.01 -0.02 0.06 0.02 11 1 0.04 -0.19 0.31 0.15 0.06 -0.15 0.12 -0.16 0.29 12 1 -0.06 0.01 -0.31 0.17 -0.14 0.38 0.05 -0.11 -0.10 13 1 -0.08 -0.05 -0.18 0.05 0.19 -0.28 -0.07 0.00 -0.31 14 6 0.07 0.02 0.03 0.01 0.01 -0.05 0.02 0.03 -0.05 15 1 0.21 -0.22 -0.07 0.16 -0.10 0.11 0.24 -0.17 0.08 16 1 -0.34 0.13 -0.03 0.07 -0.12 0.10 -0.04 -0.08 0.11 17 1 0.08 -0.18 -0.04 -0.27 0.14 0.05 -0.29 0.10 0.04 16 17 18 A A A Frequencies -- 1076.8173 1183.5300 1183.6912 Red. masses -- 1.1939 1.3055 1.3054 Frc consts -- 0.8157 1.0774 1.0776 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 0.04 0.00 -0.01 0.05 0.06 0.05 -0.04 0.05 3 1 0.15 -0.02 -0.06 -0.09 -0.21 -0.01 -0.29 -0.11 0.10 4 1 0.20 0.03 -0.02 0.28 0.18 -0.15 -0.10 0.08 -0.09 5 1 -0.19 -0.21 0.09 -0.15 -0.16 -0.07 0.20 0.19 -0.18 6 6 0.07 -0.03 0.02 -0.06 -0.03 0.05 -0.05 0.04 -0.05 7 1 -0.11 0.21 0.03 -0.01 -0.27 -0.25 0.10 -0.08 0.09 8 1 -0.12 0.23 0.16 0.15 0.16 0.07 0.05 -0.27 -0.18 9 1 -0.11 -0.31 -0.30 0.09 0.21 0.01 0.04 0.20 0.26 10 6 0.00 0.04 0.02 0.07 -0.04 -0.03 0.04 0.07 0.01 11 1 0.06 -0.13 0.23 -0.17 0.08 -0.14 -0.02 -0.14 0.30 12 1 0.00 -0.05 -0.15 -0.12 0.16 -0.12 -0.06 0.02 -0.32 13 1 -0.06 -0.04 -0.16 0.04 -0.10 0.35 -0.08 -0.13 -0.03 14 6 -0.04 -0.06 -0.04 0.01 0.01 -0.08 -0.04 -0.07 -0.01 15 1 -0.20 0.23 0.12 0.17 -0.08 0.13 -0.24 0.22 0.07 16 1 0.41 -0.17 0.02 0.12 -0.16 0.12 0.31 -0.10 -0.04 17 1 -0.03 0.22 0.06 -0.31 0.19 0.04 0.08 0.13 0.03 19 20 21 A A A Frequencies -- 1305.5897 1305.6554 1305.7352 Red. masses -- 2.0676 2.0680 2.0685 Frc consts -- 2.0765 2.0771 2.0779 IR Inten -- 1.0856 1.0867 1.0839 Atom AN X Y Z X Y Z X Y Z 1 7 -0.08 -0.07 0.19 0.21 -0.03 0.08 0.00 0.21 0.08 2 6 0.02 0.02 -0.08 -0.08 0.02 -0.04 0.01 -0.09 -0.04 3 1 0.12 0.17 -0.05 0.30 0.08 -0.11 -0.05 0.25 0.09 4 1 -0.09 -0.17 0.17 0.16 -0.14 0.13 -0.29 -0.12 0.05 5 1 0.00 -0.01 0.20 -0.16 -0.10 0.21 0.22 0.23 0.07 6 6 0.04 0.04 -0.09 -0.10 0.02 -0.03 0.01 -0.07 -0.01 7 1 0.09 0.19 0.29 0.14 -0.26 0.03 -0.08 0.03 -0.04 8 1 -0.19 -0.24 -0.14 0.22 -0.14 -0.16 -0.01 0.15 0.07 9 1 -0.09 -0.17 0.21 0.07 0.28 0.24 0.05 0.00 -0.07 10 6 0.05 0.02 -0.06 -0.10 0.01 -0.02 0.00 -0.10 -0.04 11 1 -0.15 -0.05 0.07 0.24 -0.01 -0.05 -0.09 0.14 -0.33 12 1 -0.05 0.11 -0.12 0.14 -0.17 0.23 -0.07 0.16 0.25 13 1 -0.04 -0.12 0.18 0.02 0.19 -0.20 0.16 0.14 0.24 14 6 0.04 0.04 -0.09 -0.07 0.00 -0.04 -0.02 -0.09 -0.04 15 1 0.26 -0.10 0.18 -0.04 0.05 0.14 -0.16 0.21 0.15 16 1 -0.04 -0.19 0.21 0.21 -0.10 0.03 0.27 -0.11 -0.06 17 1 -0.35 0.11 0.01 0.01 0.15 0.00 0.05 0.25 0.07 22 23 24 A A A Frequencies -- 1454.6546 1454.7997 1454.8551 Red. masses -- 1.1446 1.1446 1.1446 Frc consts -- 1.4270 1.4272 1.4274 IR Inten -- 5.3915 5.4154 5.4056 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 -0.02 0.02 0.01 -0.03 -0.02 0.03 -0.01 0.02 2 6 -0.07 -0.05 0.03 -0.02 -0.01 0.01 0.01 0.01 -0.01 3 1 0.42 0.24 0.01 0.11 0.03 -0.01 -0.05 -0.03 -0.01 4 1 0.36 0.14 -0.27 0.10 0.04 -0.07 -0.04 -0.04 0.06 5 1 0.23 0.39 -0.15 0.04 0.08 -0.05 -0.04 -0.06 0.05 6 6 0.00 0.00 -0.01 -0.01 -0.07 -0.05 0.00 0.02 0.01 7 1 0.00 0.03 0.04 -0.08 0.28 0.37 0.04 -0.10 -0.10 8 1 -0.02 0.02 0.01 0.02 0.45 0.14 0.01 -0.15 -0.05 9 1 0.00 0.00 0.04 0.21 0.30 0.31 -0.06 -0.09 -0.07 10 6 0.01 -0.01 0.04 0.00 0.01 -0.01 0.01 -0.02 0.07 11 1 -0.06 0.16 -0.18 0.02 -0.05 0.06 -0.06 0.27 -0.32 12 1 -0.13 0.04 -0.23 0.04 -0.03 0.04 -0.20 0.05 -0.36 13 1 0.02 0.02 -0.24 -0.02 -0.02 0.05 0.05 0.07 -0.42 14 6 -0.03 0.02 0.00 0.05 -0.02 0.00 0.05 -0.04 0.00 15 1 0.13 -0.15 0.03 -0.18 0.22 -0.05 -0.21 0.28 -0.02 16 1 0.16 -0.06 0.06 -0.29 0.08 -0.06 -0.33 0.08 -0.07 17 1 0.13 -0.09 -0.07 -0.25 0.11 0.10 -0.29 0.17 0.13 25 26 27 A A A Frequencies -- 1486.7916 1486.8877 1486.9443 Red. masses -- 1.0438 1.0438 1.0438 Frc consts -- 1.3595 1.3596 1.3597 IR Inten -- 0.0001 0.0003 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 -0.02 0.02 -0.01 0.03 -0.01 0.02 0.00 3 1 -0.22 0.25 0.13 0.16 0.16 0.04 0.08 -0.22 -0.10 4 1 0.11 0.08 -0.16 -0.31 0.19 -0.18 0.04 -0.12 0.16 5 1 0.00 -0.02 0.32 -0.12 -0.21 -0.25 0.04 0.09 -0.11 6 6 -0.01 -0.02 0.03 0.01 0.00 -0.01 0.03 -0.01 0.01 7 1 -0.16 0.21 0.05 0.02 -0.05 -0.05 -0.23 0.15 -0.30 8 1 0.22 -0.18 -0.09 -0.11 0.04 0.03 -0.35 -0.14 0.04 9 1 0.14 0.22 -0.33 -0.03 -0.05 0.12 0.13 0.16 0.12 10 6 0.00 0.03 0.01 -0.03 -0.01 0.01 0.00 0.02 0.01 11 1 0.01 0.13 -0.14 0.43 -0.02 -0.06 0.04 0.10 -0.11 12 1 0.19 -0.27 -0.06 -0.05 -0.10 -0.24 0.13 -0.21 -0.07 13 1 -0.17 -0.25 0.06 0.12 0.21 0.23 -0.11 -0.17 0.06 14 6 0.01 0.01 -0.01 0.01 0.01 -0.02 -0.02 -0.02 -0.02 15 1 -0.05 0.13 0.09 -0.04 0.18 0.20 0.14 -0.01 0.35 16 1 -0.08 -0.15 0.20 -0.15 -0.19 0.26 -0.20 0.07 -0.09 17 1 0.01 -0.17 -0.07 0.08 -0.18 -0.10 0.29 0.29 0.03 28 29 30 A A A Frequencies -- 1501.7293 1501.8349 1511.7897 Red. masses -- 1.0343 1.0343 1.1772 Frc consts -- 1.3744 1.3745 1.5852 IR Inten -- 0.0003 0.0001 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 0.01 -0.02 -0.01 0.01 0.00 0.02 -0.05 -0.04 0.02 3 1 -0.17 0.28 0.13 0.17 0.11 0.01 0.25 0.13 0.01 4 1 0.04 0.14 -0.19 -0.27 0.14 -0.12 0.22 0.08 -0.17 5 1 -0.04 -0.08 0.24 -0.11 -0.17 -0.24 0.13 0.24 -0.10 6 6 0.01 0.01 -0.02 -0.02 0.01 -0.01 0.01 0.05 0.04 7 1 0.14 -0.19 -0.05 0.19 -0.11 0.25 0.05 -0.17 -0.22 8 1 -0.18 0.16 0.09 0.29 0.11 -0.03 -0.01 -0.28 -0.08 9 1 -0.12 -0.19 0.28 -0.10 -0.14 -0.11 -0.13 -0.17 -0.18 10 6 -0.01 0.02 0.01 0.02 0.01 0.00 -0.01 0.02 -0.06 11 1 0.16 0.11 -0.16 -0.31 0.07 -0.02 0.05 -0.19 0.21 12 1 0.15 -0.28 -0.14 0.11 -0.04 0.16 0.15 -0.03 0.24 13 1 -0.11 -0.16 0.15 -0.16 -0.25 -0.15 -0.04 -0.04 0.28 14 6 -0.01 -0.01 0.02 -0.01 -0.02 -0.01 0.05 -0.03 0.00 15 1 0.06 -0.19 -0.16 0.12 -0.01 0.29 -0.17 0.23 -0.03 16 1 0.13 0.19 -0.27 -0.18 0.06 -0.06 -0.27 0.07 -0.07 17 1 -0.06 0.21 0.10 0.24 0.22 0.02 -0.23 0.12 0.11 31 32 33 A A A Frequencies -- 1531.7575 1531.8445 1531.9680 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4627 1.4629 1.4631 IR Inten -- 53.4174 53.4228 53.4161 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.02 -0.04 0.03 -0.04 -0.02 -0.04 -0.02 -0.02 2 6 -0.01 0.00 -0.01 0.01 -0.02 -0.01 0.00 0.00 -0.02 3 1 -0.19 -0.10 0.00 -0.16 0.35 0.16 -0.18 -0.03 0.02 4 1 0.25 -0.11 0.09 0.01 0.20 -0.26 0.23 -0.06 0.04 5 1 0.09 0.15 0.23 -0.09 -0.16 0.24 0.08 0.12 0.23 6 6 0.00 0.01 -0.02 0.02 0.00 0.01 -0.02 0.01 0.00 7 1 0.21 -0.27 -0.01 -0.14 0.07 -0.21 0.10 -0.01 0.24 8 1 -0.12 0.24 0.10 -0.25 -0.09 0.03 0.29 0.05 -0.04 9 1 -0.16 -0.25 0.28 0.08 0.12 0.14 -0.05 -0.06 -0.19 10 6 0.01 0.00 0.01 0.01 -0.02 -0.01 -0.02 -0.01 0.00 11 1 -0.14 0.02 0.00 -0.21 -0.15 0.21 0.32 -0.10 0.07 12 1 0.05 -0.01 0.10 -0.17 0.33 0.19 -0.16 0.08 -0.19 13 1 -0.06 -0.10 -0.07 0.11 0.16 -0.22 0.18 0.29 0.16 14 6 0.01 0.01 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.01 15 1 -0.07 0.24 0.24 0.06 0.01 0.16 0.16 -0.07 0.27 16 1 -0.19 -0.21 0.30 -0.13 0.03 -0.02 -0.19 0.12 -0.13 17 1 0.15 -0.22 -0.12 0.13 0.11 0.00 0.25 0.27 0.04 34 35 36 A A A Frequencies -- 3087.4568 3087.4919 3087.5048 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7865 5.7866 5.7867 IR Inten -- 1.0651 1.0641 1.0642 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.01 0.01 0.01 0.01 -0.01 0.02 0.02 -0.01 3 1 -0.06 0.08 -0.24 0.06 -0.08 0.24 0.07 -0.10 0.31 4 1 0.02 0.19 0.16 -0.02 -0.20 -0.16 -0.03 -0.27 -0.22 5 1 0.22 -0.15 0.00 -0.21 0.14 0.00 -0.28 0.19 0.00 6 6 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.37 0.27 -0.17 0.03 0.02 -0.01 0.08 0.06 -0.04 8 1 0.10 -0.17 0.45 0.01 -0.01 0.03 0.02 -0.03 0.09 9 1 -0.42 0.25 0.00 -0.02 0.01 0.00 -0.09 0.05 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.03 11 1 0.01 0.06 0.04 -0.02 -0.15 -0.11 0.05 0.36 0.27 12 1 -0.07 -0.05 0.03 0.15 0.11 -0.06 -0.35 -0.26 0.13 13 1 0.07 -0.05 0.00 -0.16 0.10 0.01 0.39 -0.24 -0.02 14 6 0.01 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 15 1 -0.11 -0.09 0.05 -0.35 -0.28 0.15 0.01 0.01 0.00 16 1 0.02 0.10 0.08 0.06 0.37 0.30 0.00 -0.01 -0.01 17 1 -0.03 0.05 -0.14 -0.08 0.15 -0.45 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3096.0235 3188.6888 3188.7508 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8311 6.6424 6.6426 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.01 0.01 0.02 0.00 0.05 0.03 -0.05 -0.01 3 1 -0.06 0.09 -0.27 -0.09 0.14 -0.39 -0.02 0.03 -0.12 4 1 0.03 0.22 0.18 -0.02 -0.24 -0.19 0.04 0.26 0.21 5 1 0.24 -0.16 0.00 -0.10 0.07 0.01 -0.38 0.25 0.00 6 6 0.00 0.02 0.01 0.00 0.03 -0.04 -0.04 -0.01 0.02 7 1 -0.22 -0.16 0.10 -0.25 -0.18 0.11 0.28 0.21 -0.13 8 1 -0.06 0.10 -0.26 0.09 -0.15 0.41 -0.02 0.02 -0.06 9 1 0.24 -0.15 0.00 0.11 -0.06 -0.01 0.26 -0.16 0.01 10 6 0.00 0.01 -0.02 -0.03 -0.05 -0.01 -0.02 0.00 0.01 11 1 0.03 0.23 0.17 0.04 0.34 0.25 -0.01 -0.03 -0.02 12 1 -0.22 -0.16 0.09 0.33 0.24 -0.13 0.09 0.07 -0.03 13 1 0.24 -0.15 -0.01 0.00 -0.01 0.00 0.13 -0.08 0.00 14 6 0.02 -0.01 0.00 0.01 0.01 0.00 0.03 0.05 -0.01 15 1 -0.22 -0.17 0.09 -0.07 -0.06 0.03 -0.36 -0.29 0.16 16 1 0.04 0.23 0.18 -0.01 -0.09 -0.07 -0.04 -0.23 -0.19 17 1 -0.05 0.09 -0.27 0.00 0.01 -0.01 0.04 -0.05 0.18 40 41 42 A A A Frequencies -- 3188.7600 3189.6169 3189.6546 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6426 6.6543 6.6544 IR Inten -- 0.0000 0.0001 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 0.00 -0.03 -0.03 0.03 -0.02 0.01 -0.03 -0.04 3 1 0.05 -0.07 0.21 0.07 -0.10 0.31 0.05 -0.08 0.20 4 1 0.01 0.12 0.09 -0.01 -0.02 -0.03 0.04 0.33 0.27 5 1 0.07 -0.05 0.00 0.30 -0.21 0.00 -0.17 0.11 -0.01 6 6 -0.04 0.02 -0.02 0.03 -0.03 0.03 0.04 0.01 -0.02 7 1 0.09 0.07 -0.05 0.02 0.00 0.00 -0.29 -0.21 0.13 8 1 0.04 -0.09 0.23 -0.07 0.12 -0.32 0.04 -0.06 0.15 9 1 0.32 -0.20 0.00 -0.29 0.17 0.00 -0.19 0.12 -0.01 10 6 0.04 -0.02 -0.02 -0.02 -0.04 -0.01 -0.04 0.02 0.02 11 1 0.03 0.18 0.13 0.04 0.30 0.23 -0.03 -0.16 -0.12 12 1 -0.17 -0.13 0.07 0.27 0.19 -0.10 0.17 0.14 -0.06 13 1 -0.38 0.24 0.01 -0.03 0.01 0.00 0.36 -0.23 -0.02 14 6 0.01 0.01 0.06 0.03 0.04 0.01 0.00 0.00 0.05 15 1 0.08 0.06 -0.02 -0.26 -0.21 0.12 0.12 0.10 -0.04 16 1 -0.05 -0.30 -0.23 -0.04 -0.26 -0.21 -0.03 -0.18 -0.13 17 1 -0.08 0.15 -0.44 0.01 0.00 0.01 -0.07 0.12 -0.35 43 44 45 A A A Frequencies -- 3194.6623 3194.6838 3194.7165 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6672 6.6673 6.6674 IR Inten -- 0.7916 0.7923 0.7921 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 -0.03 0.03 -0.02 -0.01 0.04 0.04 3 1 0.06 -0.09 0.28 0.07 -0.10 0.30 -0.06 0.08 -0.22 4 1 0.00 0.06 0.05 -0.01 -0.04 -0.04 -0.05 -0.38 -0.30 5 1 0.16 -0.11 0.00 0.33 -0.22 0.00 0.20 -0.13 0.01 6 6 0.01 0.03 -0.04 -0.06 0.01 -0.01 -0.01 0.00 0.00 7 1 -0.31 -0.22 0.13 0.21 0.16 -0.10 0.04 0.03 -0.02 8 1 0.09 -0.15 0.41 0.03 -0.07 0.19 -0.01 0.01 -0.04 9 1 0.04 -0.02 -0.01 0.42 -0.26 0.00 0.03 -0.02 0.00 10 6 0.03 0.02 0.00 -0.05 0.00 0.01 0.00 0.05 0.02 11 1 -0.02 -0.15 -0.11 -0.01 -0.03 -0.02 -0.05 -0.36 -0.27 12 1 -0.22 -0.16 0.09 0.28 0.21 -0.11 -0.14 -0.09 0.05 13 1 -0.06 0.04 0.00 0.35 -0.22 -0.01 0.23 -0.14 -0.01 14 6 0.02 0.03 -0.04 -0.01 -0.02 -0.01 0.02 0.03 0.04 15 1 -0.33 -0.26 0.14 0.11 0.08 -0.05 -0.13 -0.10 0.06 16 1 0.00 -0.02 -0.03 0.03 0.15 0.12 -0.06 -0.36 -0.28 17 1 0.08 -0.13 0.39 0.01 -0.03 0.07 -0.05 0.09 -0.25 ------------------- - 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 -- 390.86046 390.86977 390.87552 X 0.99983 -0.01405 0.01189 Y 0.01399 0.99989 0.00545 Z -0.01196 -0.00528 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22160 0.22159 0.22159 Rotational constants (GHZ): 4.61735 4.61724 4.61718 Zero-point vibrational energy 430845.2 (Joules/Mol) 102.97448 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 263.16 414.65 415.52 416.04 519.21 (Kelvin) 519.33 655.55 655.58 655.76 1058.70 1352.14 1352.20 1352.45 1549.10 1549.19 1549.30 1702.83 1703.07 1878.45 1878.54 1878.66 2092.92 2093.13 2093.21 2139.16 2139.30 2139.38 2160.65 2160.80 2175.13 2203.85 2203.98 2204.16 4442.16 4442.21 4442.23 4454.48 4587.81 4587.90 4587.91 4589.14 4589.20 4596.40 4596.43 4596.48 Zero-point correction= 0.164100 (Hartree/Particle) Thermal correction to Energy= 0.170750 Thermal correction to Enthalpy= 0.171694 Thermal correction to Gibbs Free Energy= 0.135167 Sum of electronic and zero-point Energies= -214.017174 Sum of electronic and thermal Energies= -214.010525 Sum of electronic and thermal Enthalpies= -214.009581 Sum of electronic and thermal Free Energies= -214.046107 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.147 24.855 76.877 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.370 18.894 12.459 Vibration 1 0.630 1.863 2.299 Vibration 2 0.685 1.696 1.485 Vibration 3 0.685 1.695 1.481 Vibration 4 0.686 1.694 1.479 Vibration 5 0.735 1.553 1.118 Vibration 6 0.735 1.553 1.118 Vibration 7 0.814 1.348 0.779 Vibration 8 0.814 1.348 0.779 Vibration 9 0.814 1.348 0.779 Q Log10(Q) Ln(Q) Total Bot 0.672312D-62 -62.172429 -143.157309 Total V=0 0.203376D+14 13.308300 30.643493 Vib (Bot) 0.306565D-74 -74.513478 -171.573623 Vib (Bot) 1 0.109699D+01 0.040202 0.092569 Vib (Bot) 2 0.664203D+00 -0.177699 -0.409168 Vib (Bot) 3 0.662586D+00 -0.178758 -0.411605 Vib (Bot) 4 0.661637D+00 -0.179381 -0.413039 Vib (Bot) 5 0.507616D+00 -0.294464 -0.678029 Vib (Bot) 6 0.507473D+00 -0.294587 -0.678312 Vib (Bot) 7 0.374647D+00 -0.426378 -0.981772 Vib (Bot) 8 0.374628D+00 -0.426400 -0.981821 Vib (Bot) 9 0.374487D+00 -0.426563 -0.982198 Vib (V=0) 0.927367D+01 0.967252 2.227179 Vib (V=0) 1 0.170556D+01 0.231868 0.533896 Vib (V=0) 2 0.133136D+01 0.124297 0.286204 Vib (V=0) 3 0.133007D+01 0.123875 0.285233 Vib (V=0) 4 0.132931D+01 0.123628 0.284664 Vib (V=0) 5 0.121251D+01 0.083686 0.192695 Vib (V=0) 6 0.121241D+01 0.083650 0.192610 Vib (V=0) 7 0.112479D+01 0.051071 0.117595 Vib (V=0) 8 0.112478D+01 0.051066 0.117585 Vib (V=0) 9 0.112469D+01 0.051034 0.117510 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874767D+05 4.941893 11.379128 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000015570 0.000003129 0.000011704 2 6 0.000048456 -0.000010368 -0.000019512 3 1 0.000000830 0.000006118 0.000014629 4 1 -0.000006577 0.000014117 -0.000002209 5 1 -0.000013386 -0.000008814 -0.000002946 6 6 -0.000016273 0.000026331 -0.000016316 7 1 0.000010856 -0.000004047 -0.000000050 8 1 -0.000003697 0.000005060 0.000007232 9 1 -0.000007273 -0.000016174 -0.000001011 10 6 0.000001999 0.000008314 0.000035016 11 1 0.000001371 0.000011480 -0.000008229 12 1 0.000010008 -0.000008712 -0.000011531 13 1 -0.000009132 -0.000008978 -0.000005199 14 6 -0.000042288 -0.000020735 0.000001330 15 1 0.000009631 -0.000007712 -0.000007581 16 1 0.000000031 0.000010197 -0.000013161 17 1 -0.000000127 0.000000793 0.000017835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048456 RMS 0.000014540 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 --- 0.00128 0.00336 0.00338 0.00338 0.01071 Eigenvalues --- 0.01072 0.01712 0.01712 0.01713 0.05294 Eigenvalues --- 0.06374 0.06375 0.06376 0.06860 0.06861 Eigenvalues --- 0.06863 0.07901 0.07902 0.10818 0.10819 Eigenvalues --- 0.10820 0.11207 0.11208 0.11209 0.13244 Eigenvalues --- 0.13244 0.19572 0.19574 0.19575 0.23925 Eigenvalues --- 0.42142 0.42145 0.42152 0.61858 0.67053 Eigenvalues --- 0.67070 0.67078 0.77911 0.77913 0.77915 Eigenvalues --- 0.90617 0.90622 0.90631 0.94107 0.94109 Angle between quadratic step and forces= 81.55 degrees. Linear search not attempted -- first point. TrRot= 0.000001 -0.000004 0.000001 -0.000005 0.000009 -0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00002 0.00002 0.00000 0.00002 0.00002 0.00003 Y1 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 Z1 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 X2 -2.14903 0.00005 0.00000 0.00025 0.00028 -2.14875 Y2 1.63569 -0.00001 0.00000 0.00008 0.00010 1.63579 Z2 0.91817 -0.00002 0.00000 0.00005 0.00007 0.91824 X3 -1.71840 0.00000 0.00000 0.00039 0.00044 -1.71796 Y3 2.29622 0.00001 0.00000 0.00018 0.00019 2.29642 Z3 2.82136 0.00001 0.00000 0.00003 0.00004 2.82141 X4 -2.35687 -0.00001 0.00000 0.00007 0.00010 -2.35677 Y4 3.24083 0.00001 0.00000 0.00011 0.00013 3.24096 Z4 -0.35628 0.00000 0.00000 0.00005 0.00008 -0.35620 X5 -3.87906 -0.00001 0.00000 0.00016 0.00017 -3.87888 Y5 0.51737 -0.00001 0.00000 0.00014 0.00017 0.51754 Z5 0.93336 0.00000 0.00000 0.00026 0.00030 0.93366 X6 0.31002 -0.00002 0.00000 -0.00006 -0.00006 0.30996 Y6 -2.23234 0.00003 0.00000 0.00007 0.00006 -2.23228 Z6 1.74845 -0.00002 0.00000 0.00004 0.00003 1.74848 X7 1.86430 0.00001 0.00000 0.00138 0.00136 1.86566 Y7 -3.40110 0.00000 0.00000 0.00117 0.00115 -3.39995 Z7 1.06866 0.00000 0.00000 0.00132 0.00130 1.06996 X8 0.72266 0.00000 0.00000 -0.00215 -0.00213 0.72053 Y8 -1.54191 0.00001 0.00000 0.00022 0.00021 -1.54170 Z8 3.64502 0.00001 0.00000 0.00046 0.00045 3.64547 X9 -1.43959 -0.00001 0.00000 0.00071 0.00069 -1.43890 Y9 -3.31983 -0.00002 0.00000 -0.00125 -0.00124 -3.32107 Z9 1.75804 0.00000 0.00000 -0.00152 -0.00150 1.75654 X10 -0.57113 0.00000 0.00000 -0.00012 -0.00015 -0.57128 Y10 -0.92887 0.00001 0.00000 -0.00002 -0.00002 -0.92889 Z10 -2.63579 0.00004 0.00000 0.00008 0.00009 -2.63570 X11 -0.79136 0.00000 0.00000 0.00016 0.00013 -0.79123 Y11 0.69621 0.00001 0.00000 0.00002 0.00002 0.69623 Z11 -3.88259 -0.00001 0.00000 0.00002 0.00003 -3.88256 X12 0.99076 0.00001 0.00000 -0.00030 -0.00035 0.99042 Y12 -2.10720 -0.00001 0.00000 -0.00029 -0.00031 -2.10751 Z12 -3.28068 -0.00001 0.00000 -0.00001 -0.00002 -3.28070 X13 -2.31346 -0.00001 0.00000 -0.00031 -0.00035 -2.31381 Y13 -2.02721 -0.00001 0.00000 0.00021 0.00023 -2.02699 Z13 -2.59286 -0.00001 0.00000 0.00000 0.00002 -2.59284 X14 2.41014 -0.00004 0.00000 -0.00008 -0.00006 2.41008 Y14 1.52551 -0.00002 0.00000 -0.00013 -0.00016 1.52535 Z14 -0.03083 0.00000 0.00000 -0.00015 -0.00017 -0.03100 X15 3.94892 0.00001 0.00000 -0.00019 -0.00019 3.94873 Y15 0.32806 -0.00001 0.00000 0.00004 0.00000 0.32807 Z15 -0.69578 -0.00001 0.00000 -0.00086 -0.00090 -0.69668 X16 2.16672 0.00000 0.00000 -0.00031 -0.00029 2.16643 Y16 3.13143 0.00001 0.00000 0.00021 0.00018 3.13161 Z16 -1.29796 -0.00001 0.00000 0.00025 0.00023 -1.29773 X17 2.80523 0.00000 0.00000 0.00037 0.00041 2.80563 Y17 2.18707 0.00000 0.00000 -0.00064 -0.00067 2.18640 Z17 1.87969 0.00002 0.00000 -0.00002 -0.00005 1.87965 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002129 0.001800 NO RMS Displacement 0.000570 0.001200 YES Predicted change in Energy=-3.094345D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)|MWT1 2|06-Mar-2015|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||N(CH3)4+ Frequency 631G B3LYP||1,1|N,0.000009,0.000005,- 0.000001|C,-1.137217,0.865571,0.485875|H,-0.909336,1.215109,1.493002|H ,-1.247201,1.714973,-0.188536|H,-2.052708,0.273782,0.493915|C,0.164057 ,-1.181302,0.925238|H,0.986546,-1.799784,0.565511|H,0.382417,-0.815942 ,1.928862|H,-0.761797,-1.756778,0.930314|C,-0.302229,-0.491537,-1.3948 |H,-0.418771,0.368418,-2.054579|H,0.52429,-1.115083,-1.736062|H,-1.224 229,-1.072755,-1.372081|C,1.275391,0.807266,-0.016312|H,2.089679,0.173 604,-0.36819|H,1.14658,1.65708,-0.686852|H,1.484462,1.157349,0.99469|| 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0.00000013,-0.00000079,-0.00001784|||@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 5 minutes 51.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 06 14:21:19 2015.