Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83326/Gau-9339.inp" -scrdir="/home/scan-user-1/run/83326/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9340. 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: ES64L-G09RevD.01 24-Apr-2013 18-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5763646.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=con ver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=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=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- [N(CH3)3]+ frequency -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -2.74492 1.02913 2.06552 H -3.17349 2.03089 2.03027 H -3.03959 0.46512 1.18036 H -3.07717 0.51202 2.96592 C -0.63235 -0.23848 2.1421 C -0.81704 1.92112 3.31581 H 0.45365 -0.14547 2.16227 H -0.98075 -0.74641 3.04162 H -0.94374 -0.79203 1.25606 H -1.16339 1.39629 4.20639 H 0.27037 1.99764 3.3264 H -1.26135 2.91563 3.27155 C -0.76577 1.85771 0.8524 H -1.07702 1.28813 -0.0235 H -1.20917 2.85335 0.82792 H 0.32139 1.93316 0.88238 N -1.24006 1.14232 2.09403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744921 1.029129 2.065516 2 1 0 -3.173490 2.030893 2.030272 3 1 0 -3.039591 0.465122 1.180360 4 1 0 -3.077174 0.512023 2.965919 5 6 0 -0.632346 -0.238479 2.142097 6 6 0 -0.817037 1.921115 3.315812 7 1 0 0.453648 -0.145471 2.162266 8 1 0 -0.980754 -0.746409 3.041621 9 1 0 -0.943735 -0.792032 1.256064 10 1 0 -1.163386 1.396292 4.206388 11 1 0 0.270373 1.997637 3.326402 12 1 0 -1.261352 2.915630 3.271552 13 6 0 -0.765769 1.857707 0.852403 14 1 0 -1.077023 1.288134 -0.023502 15 1 0 -1.209167 2.853348 0.827920 16 1 0 0.321394 1.933161 0.882381 17 7 0 -1.240064 1.142318 2.094035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090158 0.000000 3 H 1.090154 1.786594 0.000000 4 H 1.090191 1.786527 1.786570 0.000000 5 C 2.464887 3.408807 2.686042 2.686842 0.000000 6 C 2.464876 2.686547 3.408785 2.686296 2.464866 7 H 3.408796 4.232034 3.679631 3.680334 1.090156 8 H 2.686559 3.680261 3.028351 2.446295 1.090195 9 H 2.686282 3.679689 2.445154 3.029146 1.090155 10 H 2.686893 3.029640 3.680227 2.446074 2.686220 11 H 3.408789 3.679844 4.232016 3.680091 2.686577 12 H 2.685961 2.445364 3.679702 3.027862 3.408771 13 C 2.464798 2.685980 2.686469 3.408872 2.464773 14 H 2.685696 3.027351 2.445057 3.679618 2.686653 15 H 2.686626 2.445536 3.029569 3.679985 3.408692 16 H 3.408720 3.679867 3.679694 4.232142 2.685614 17 N 1.509377 2.128795 2.128778 2.128950 1.509381 6 7 8 9 10 6 C 0.000000 7 H 2.686277 0.000000 8 H 2.686572 1.786589 0.000000 9 H 3.408780 1.786595 1.786523 0.000000 10 H 1.090194 3.028245 2.445650 3.679867 0.000000 11 H 1.090151 2.445754 3.029226 3.680029 1.786521 12 H 1.090154 3.679956 3.679964 4.232001 1.786590 13 C 2.464758 2.686157 3.408858 2.686211 3.408844 14 H 3.408706 3.029151 3.680165 2.445842 4.232154 15 H 2.685597 3.679449 4.232127 3.680021 3.679559 16 H 2.686588 2.444649 3.679402 3.027683 3.679922 17 N 1.509376 2.128783 2.128955 2.128783 2.128948 11 12 13 14 15 11 H 0.000000 12 H 1.786589 0.000000 13 C 2.685860 2.686463 0.000000 14 H 3.679773 3.679688 1.090184 0.000000 15 H 3.027159 2.444983 1.090184 1.786694 0.000000 16 H 2.445404 3.029599 1.090191 1.786688 1.786708 17 N 2.128783 2.128764 1.509433 2.128804 2.128761 16 17 16 H 0.000000 17 N 2.128776 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178585 4.6178138 4.6175089 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0955097559 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 off. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473329. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -214.181273494 A.U. after 12 cycles NFock= 12 Conv=0.67D-09 -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 1.71D+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 1.95D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.12D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.87D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 5.90D-06. 8 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.41D-13 1.26D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 1.90D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 266 with 54 vectors. Isotropic polarizability for W= 0.000000 47.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64878 -10.41436 -10.41434 -10.41434 -10.41433 Alpha occ. eigenvalues -- -1.19648 -0.92558 -0.92558 -0.92556 -0.80745 Alpha occ. eigenvalues -- -0.69898 -0.69897 -0.69894 -0.62248 -0.62248 Alpha occ. eigenvalues -- -0.58036 -0.58035 -0.58035 -0.57936 -0.57936 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13303 -0.06860 -0.06664 -0.06664 -0.06662 Alpha virt. eigenvalues -- -0.02630 -0.02630 -0.02630 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00428 -0.00426 -0.00426 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03888 0.29165 0.29167 0.29168 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37133 0.44839 0.44839 0.44840 Alpha virt. eigenvalues -- 0.54823 0.54828 0.54828 0.62473 0.62477 Alpha virt. eigenvalues -- 0.62478 0.67852 0.67853 0.67853 0.67967 Alpha virt. eigenvalues -- 0.73001 0.73115 0.73115 0.73116 0.73825 Alpha virt. eigenvalues -- 0.73825 0.77915 0.77915 0.77917 1.03587 Alpha virt. eigenvalues -- 1.03587 1.27497 1.27498 1.27510 1.30288 Alpha virt. eigenvalues -- 1.30289 1.30289 1.58824 1.61884 1.61886 Alpha virt. eigenvalues -- 1.61887 1.63910 1.63911 1.69275 1.69290 Alpha virt. eigenvalues -- 1.69290 1.82217 1.82223 1.82223 1.83656 Alpha virt. eigenvalues -- 1.86849 1.86855 1.86856 1.90602 1.91309 Alpha virt. eigenvalues -- 1.91310 1.91320 1.92357 1.92358 2.10495 Alpha virt. eigenvalues -- 2.10496 2.10498 2.21827 2.21827 2.21828 Alpha virt. eigenvalues -- 2.40730 2.40731 2.44139 2.44140 2.44140 Alpha virt. eigenvalues -- 2.47225 2.47821 2.47836 2.47837 2.66402 Alpha virt. eigenvalues -- 2.66403 2.66408 2.71268 2.71269 2.75271 Alpha virt. eigenvalues -- 2.75277 2.75278 2.95985 3.03761 3.03762 Alpha virt. eigenvalues -- 3.03764 3.20517 3.20517 3.20523 3.23323 Alpha virt. eigenvalues -- 3.23329 3.23329 3.32446 3.32446 3.96329 Alpha virt. eigenvalues -- 4.31134 4.33175 4.33175 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928694 0.390126 0.390127 0.390119 -0.045922 -0.045924 2 H 0.390126 0.499912 -0.023030 -0.023039 0.003863 -0.002994 3 H 0.390127 -0.023030 0.499908 -0.023033 -0.002992 0.003863 4 H 0.390119 -0.023039 -0.023033 0.499889 -0.002989 -0.002985 5 C -0.045922 0.003863 -0.002992 -0.002989 4.928708 -0.045925 6 C -0.045924 -0.002994 0.003863 -0.002985 -0.045925 4.928707 7 H 0.003863 -0.000193 0.000011 0.000010 0.390127 -0.002988 8 H -0.002985 0.000010 -0.000390 0.003153 0.390118 -0.002993 9 H -0.002995 0.000010 0.003160 -0.000388 0.390126 0.003864 10 H -0.002991 -0.000388 0.000010 0.003154 -0.002988 0.390118 11 H 0.003864 0.000010 -0.000193 0.000011 -0.002992 0.390127 12 H -0.002990 0.003158 0.000011 -0.000390 0.003864 0.390127 13 C -0.045934 -0.002989 -0.002997 0.003863 -0.045938 -0.045938 14 H -0.002990 -0.000391 0.003160 0.000011 -0.002991 0.003864 15 H -0.002993 0.003157 -0.000388 0.000010 0.003864 -0.002990 16 H 0.003864 0.000011 0.000010 -0.000192 -0.002993 -0.002994 17 N 0.240678 -0.028848 -0.028848 -0.028837 0.240678 0.240677 7 8 9 10 11 12 1 C 0.003863 -0.002985 -0.002995 -0.002991 0.003864 -0.002990 2 H -0.000193 0.000010 0.000010 -0.000388 0.000010 0.003158 3 H 0.000011 -0.000390 0.003160 0.000010 -0.000193 0.000011 4 H 0.000010 0.003153 -0.000388 0.003154 0.000011 -0.000390 5 C 0.390127 0.390118 0.390126 -0.002988 -0.002992 0.003864 6 C -0.002988 -0.002993 0.003864 0.390118 0.390127 0.390127 7 H 0.499904 -0.023031 -0.023031 -0.000390 0.003156 0.000010 8 H -0.023031 0.499889 -0.023039 0.003157 -0.000388 0.000010 9 H -0.023031 -0.023039 0.499913 0.000011 0.000010 -0.000193 10 H -0.000390 0.003157 0.000011 0.499889 -0.023039 -0.023031 11 H 0.003156 -0.000388 0.000010 -0.023039 0.499911 -0.023031 12 H 0.000010 0.000010 -0.000193 -0.023031 -0.023031 0.499907 13 C -0.002999 0.003863 -0.002988 0.003863 -0.002989 -0.002998 14 H -0.000388 0.000010 0.003155 -0.000192 0.000011 0.000010 15 H 0.000011 -0.000192 0.000010 0.000011 -0.000391 0.003160 16 H 0.003162 0.000011 -0.000390 0.000010 0.003157 -0.000388 17 N -0.028848 -0.028837 -0.028850 -0.028837 -0.028850 -0.028850 13 14 15 16 17 1 C -0.045934 -0.002990 -0.002993 0.003864 0.240678 2 H -0.002989 -0.000391 0.003157 0.000011 -0.028848 3 H -0.002997 0.003160 -0.000388 0.000010 -0.028848 4 H 0.003863 0.000011 0.000010 -0.000192 -0.028837 5 C -0.045938 -0.002991 0.003864 -0.002993 0.240678 6 C -0.045938 0.003864 -0.002990 -0.002994 0.240677 7 H -0.002999 -0.000388 0.000011 0.003162 -0.028848 8 H 0.003863 0.000010 -0.000192 0.000011 -0.028837 9 H -0.002988 0.003155 0.000010 -0.000390 -0.028850 10 H 0.003863 -0.000192 0.000011 0.000010 -0.028837 11 H -0.002989 0.000011 -0.000391 0.003157 -0.028850 12 H -0.002998 0.000010 0.003160 -0.000388 -0.028850 13 C 4.928729 0.390122 0.390122 0.390121 0.240661 14 H 0.390122 0.499899 -0.023028 -0.023029 -0.028851 15 H 0.390122 -0.023028 0.499906 -0.023027 -0.028854 16 H 0.390121 -0.023029 -0.023027 0.499907 -0.028851 17 N 0.240661 -0.028851 -0.028854 -0.028851 6.780471 Mulliken charges: 1 1 C -0.195611 2 H 0.181614 3 H 0.181611 4 H 0.181635 5 C -0.195618 6 C -0.195615 7 H 0.181613 8 H 0.181635 9 H 0.181614 10 H 0.181632 11 H 0.181615 12 H 0.181612 13 C -0.195574 14 H 0.181618 15 H 0.181612 16 H 0.181611 17 N -0.397004 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349249 5 C 0.349243 6 C 0.349245 13 C 0.349267 17 N -0.397004 APT charges: 1 1 C 0.190848 2 H 0.049958 3 H 0.049960 4 H 0.049979 5 C 0.190853 6 C 0.190855 7 H 0.049959 8 H 0.049975 9 H 0.049958 10 H 0.049968 11 H 0.049965 12 H 0.049959 13 C 0.190921 14 H 0.049967 15 H 0.049964 16 H 0.049963 17 N -0.363053 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340744 5 C 0.340745 6 C 0.340748 13 C 0.340816 17 N -0.363053 Electronic spatial extent (au): = 1531.0906 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9561 Y= 5.4869 Z= 10.0579 Tot= 12.9129 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.4526 YY= -19.5710 ZZ= -4.7781 XY= -6.8041 XZ= -12.4719 YZ= 11.4899 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1854 YY= -5.3037 ZZ= 9.4891 XY= -6.8041 XZ= -12.4719 YZ= 11.4899 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 85.8470 YYY= -82.0595 ZZZ= -118.2476 XYY= 24.8758 XXY= -21.2534 XXZ= -38.6801 XZZ= 6.4311 YZZ= -4.6182 YYZ= -40.9054 XYZ= -14.2724 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -389.9745 YYYY= -370.1487 ZZZZ= -759.2247 XXXY= 99.5938 XXXZ= 180.1839 YYYX= 98.7609 YYYZ= -171.5958 ZZZX= 149.2461 ZZZY= -129.5990 XXYY= -125.3043 XXZZ= -183.0603 YYZZ= -173.8076 XXYZ= -44.6832 YYXZ= 52.2248 ZZXY= 10.4034 N-N= 2.130955097559D+02 E-N=-9.116516424390D+02 KE= 2.120123337200D+02 Exact polarizability: 47.612 0.000 47.612 0.000 -0.001 47.612 Approx polarizability: 63.537 0.000 63.537 0.000 -0.001 63.538 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 --- -4.0626 -0.0006 0.0008 0.0009 1.1629 4.5554 Low frequencies --- 183.1164 288.7045 289.0634 Diagonal vibrational polarizability: 1.4005417 1.4005312 1.4006857 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 -- 183.1156 288.7045 289.0630 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0199 0.0507 0.0509 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.02 0.00 2 1 -0.01 0.01 0.29 -0.01 -0.01 0.07 0.00 0.03 0.40 3 1 -0.02 0.25 -0.15 -0.02 0.02 0.02 -0.03 0.36 -0.20 4 1 0.02 -0.25 -0.14 0.02 -0.04 0.02 0.02 -0.32 -0.18 5 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.02 6 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.01 0.01 -0.01 7 1 0.01 -0.01 -0.29 0.00 0.02 0.45 -0.02 -0.02 0.21 8 1 0.23 0.10 0.15 -0.34 -0.17 -0.24 -0.18 -0.06 -0.07 9 1 -0.23 -0.10 0.14 0.38 0.16 -0.23 0.13 0.05 -0.07 10 1 -0.25 0.15 -0.01 -0.25 0.18 -0.01 0.31 -0.15 0.01 11 1 0.02 -0.25 0.15 0.04 -0.28 0.15 -0.01 0.31 -0.20 12 1 0.23 0.10 -0.14 0.29 0.12 -0.17 -0.26 -0.10 0.15 13 6 0.00 0.00 0.00 -0.03 0.00 -0.01 0.01 -0.02 -0.01 14 1 0.25 -0.15 0.01 0.04 -0.06 0.00 0.12 -0.11 0.00 15 1 -0.23 -0.10 -0.15 -0.11 -0.04 -0.06 -0.09 -0.07 -0.10 16 1 -0.02 0.25 0.14 -0.03 0.09 0.01 0.00 0.09 0.06 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 289.5598 360.9706 361.0394 Red. masses -- 1.0331 2.3451 2.3453 Frc consts -- 0.0510 0.1800 0.1801 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.01 -0.11 0.13 -0.01 0.13 0.11 2 1 0.02 0.02 -0.29 -0.11 -0.16 0.18 0.12 0.19 0.16 3 1 0.00 -0.23 0.17 -0.05 -0.16 0.18 -0.19 0.17 0.15 4 1 -0.03 0.29 0.15 0.18 -0.14 0.18 0.02 0.19 0.16 5 6 -0.02 -0.01 -0.02 -0.10 -0.05 -0.13 0.12 0.05 -0.11 6 6 0.02 -0.02 0.01 -0.06 0.15 -0.07 -0.16 -0.03 0.07 7 1 -0.02 -0.03 0.00 -0.09 -0.18 -0.18 0.11 0.19 -0.16 8 1 -0.04 -0.03 -0.04 -0.12 -0.12 -0.18 0.23 -0.09 -0.15 9 1 -0.01 0.02 -0.04 -0.21 0.09 -0.18 0.16 0.10 -0.16 10 1 0.14 -0.10 0.01 -0.06 0.26 0.00 -0.25 -0.11 -0.01 11 1 0.01 0.09 -0.07 -0.07 0.23 -0.05 -0.16 0.05 0.24 12 1 -0.08 -0.06 0.09 -0.13 0.11 -0.24 -0.22 -0.06 0.07 13 6 0.00 0.01 0.01 0.16 0.02 0.07 0.05 -0.15 -0.07 14 1 0.41 -0.23 0.02 0.26 0.08 0.00 0.02 -0.27 0.01 15 1 -0.36 -0.16 -0.23 0.24 0.05 0.05 0.11 -0.13 -0.24 16 1 -0.03 0.42 0.23 0.16 -0.06 0.24 0.05 -0.23 -0.07 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 455.7801 455.8546 455.9573 Red. masses -- 2.3654 2.3654 2.3661 Frc consts -- 0.2895 0.2896 0.2898 IR Inten -- 0.2465 0.2462 0.2470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 0.10 0.15 -0.02 0.08 -0.08 -0.12 0.02 2 1 0.00 0.09 0.19 0.06 -0.06 0.15 -0.31 -0.22 0.03 3 1 -0.34 0.06 0.17 0.04 -0.06 0.14 0.03 -0.21 0.04 4 1 0.04 0.10 0.19 0.32 -0.04 0.14 0.08 -0.20 0.03 5 6 0.08 0.00 0.10 -0.10 -0.03 0.08 -0.07 0.19 0.01 6 6 -0.03 -0.11 -0.16 -0.10 -0.06 0.05 0.08 -0.08 0.07 7 1 0.06 0.18 0.19 -0.08 -0.27 0.15 -0.07 0.21 0.02 8 1 0.09 0.13 0.18 -0.28 0.17 0.12 -0.05 0.19 0.02 9 1 0.24 -0.22 0.19 -0.17 -0.10 0.14 -0.03 0.14 0.03 10 1 0.00 -0.11 -0.15 -0.25 -0.22 -0.10 0.11 -0.23 -0.01 11 1 -0.03 -0.14 -0.19 -0.11 0.02 0.29 0.09 -0.24 -0.02 12 1 0.01 -0.10 -0.11 -0.18 -0.09 0.12 0.21 -0.01 0.31 13 6 0.09 0.10 0.02 -0.01 0.09 -0.16 0.10 -0.05 -0.08 14 1 0.23 0.27 -0.14 -0.08 0.07 -0.12 0.14 -0.17 -0.02 15 1 0.13 0.12 0.14 -0.08 0.06 -0.10 0.24 0.00 -0.30 16 1 0.09 0.08 0.22 -0.01 0.16 -0.27 0.11 -0.21 0.04 17 7 -0.07 -0.06 -0.12 0.11 0.05 -0.09 -0.08 0.13 -0.02 10 11 12 A A A Frequencies -- 736.0129 939.9127 940.0367 Red. masses -- 4.0023 2.6876 2.6865 Frc consts -- 1.2774 1.3989 1.3987 IR Inten -- 0.0000 21.8422 21.8299 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.02 0.00 -0.14 0.01 -0.05 0.19 0.01 -0.04 2 1 0.25 0.01 0.00 -0.24 -0.03 0.08 0.12 -0.01 0.08 3 1 0.24 0.02 0.01 -0.27 -0.08 0.05 -0.10 -0.01 0.07 4 1 0.25 0.02 0.00 0.23 -0.01 0.07 0.35 0.05 0.04 5 6 -0.11 0.24 -0.01 0.05 -0.01 -0.04 -0.02 -0.08 -0.04 6 6 -0.07 -0.13 -0.21 0.05 0.06 0.01 0.02 0.12 0.15 7 1 -0.11 0.22 -0.01 0.08 -0.29 0.10 -0.05 0.26 0.07 8 1 -0.10 0.23 -0.02 -0.21 0.32 0.04 0.07 0.07 0.08 9 1 -0.10 0.23 0.00 -0.03 -0.16 0.08 0.22 -0.35 0.05 10 1 -0.07 -0.12 -0.20 -0.16 -0.21 -0.24 0.09 0.01 0.11 11 1 -0.08 -0.13 -0.20 0.05 0.10 0.32 0.03 -0.09 -0.08 12 1 -0.06 -0.13 -0.20 -0.05 0.02 0.16 0.14 0.18 0.27 13 6 -0.08 -0.12 0.21 -0.05 -0.11 0.19 -0.07 -0.04 0.03 14 1 -0.07 -0.11 0.21 -0.08 -0.06 0.17 0.17 0.13 -0.17 15 1 -0.07 -0.12 0.20 -0.09 -0.13 0.17 0.11 0.04 0.03 16 1 -0.09 -0.12 0.20 -0.06 0.00 0.01 -0.08 -0.17 0.38 17 7 0.00 0.00 0.00 0.14 0.09 -0.17 -0.18 -0.02 -0.15 13 14 15 A A A Frequencies -- 940.1614 1076.7336 1076.8886 Red. masses -- 2.6861 1.1939 1.1939 Frc consts -- 1.3989 0.8155 0.8158 IR Inten -- 21.8349 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 -0.02 0.00 0.04 0.07 0.00 -0.04 0.03 2 1 0.34 0.10 0.04 -0.19 -0.05 -0.17 0.23 0.05 -0.06 3 1 -0.33 0.07 -0.01 0.45 0.01 -0.06 0.01 0.09 -0.06 4 1 -0.14 0.10 0.04 -0.24 -0.13 -0.11 -0.25 0.05 -0.01 5 6 -0.10 0.21 -0.02 -0.03 -0.01 -0.02 0.04 0.01 -0.07 6 6 0.07 0.04 0.13 0.08 0.00 -0.03 0.00 -0.04 0.02 7 1 -0.10 0.17 0.03 -0.05 0.19 0.03 0.05 -0.22 0.17 8 1 -0.07 0.22 0.00 0.08 0.02 0.04 -0.22 0.40 0.05 9 1 0.00 0.04 0.04 0.13 -0.14 0.01 -0.02 -0.25 0.12 10 1 0.00 0.18 0.19 -0.22 -0.09 -0.20 0.02 0.16 0.15 11 1 0.06 0.21 0.19 0.06 0.22 0.39 0.00 0.09 -0.04 12 1 -0.11 -0.06 -0.21 -0.20 -0.13 -0.07 -0.04 -0.07 -0.22 13 6 0.03 -0.04 -0.05 -0.04 -0.02 -0.03 -0.05 0.06 0.02 14 1 0.04 0.22 -0.22 0.15 0.13 -0.19 0.06 -0.21 0.16 15 1 -0.14 -0.11 0.34 0.09 0.04 0.08 0.19 0.16 -0.39 16 1 0.02 0.17 -0.07 -0.05 -0.06 0.25 -0.03 -0.26 0.14 17 7 0.07 -0.22 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1076.9292 1183.6778 1183.7960 Red. masses -- 1.1939 1.3054 1.3054 Frc consts -- 0.8158 1.0776 1.0778 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.03 0.00 0.02 0.08 -0.01 0.08 -0.02 2 1 0.33 0.08 -0.05 -0.09 -0.02 -0.15 -0.35 -0.07 0.04 3 1 -0.06 0.13 -0.07 0.35 0.04 -0.05 0.10 -0.13 0.07 4 1 -0.29 0.08 0.00 -0.25 -0.10 -0.08 0.27 -0.09 -0.02 5 6 0.05 0.02 0.04 0.02 0.01 -0.08 0.07 0.03 0.02 6 6 -0.01 0.06 -0.03 -0.08 0.03 0.01 -0.02 -0.07 0.05 7 1 0.09 -0.33 -0.08 0.03 -0.09 0.16 0.11 -0.34 -0.03 8 1 -0.12 -0.07 -0.08 -0.13 0.33 0.04 -0.16 0.03 -0.07 9 1 -0.23 0.28 -0.02 0.03 -0.27 0.09 -0.21 0.19 0.02 10 1 -0.02 -0.24 -0.21 0.16 -0.02 0.08 0.08 0.23 0.26 11 1 0.00 -0.16 0.04 -0.06 -0.22 -0.28 -0.02 0.08 -0.16 12 1 0.08 0.12 0.33 0.18 0.15 0.16 0.00 -0.07 -0.28 13 6 -0.05 -0.02 -0.03 0.06 -0.06 -0.01 -0.05 -0.05 -0.05 14 1 0.17 0.14 -0.22 -0.10 0.13 -0.08 0.16 0.18 -0.27 15 1 0.10 0.05 0.08 -0.17 -0.15 0.28 0.08 0.02 0.16 16 1 -0.05 -0.08 0.28 0.05 0.22 -0.17 -0.06 -0.03 0.28 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1305.6571 1305.8177 1305.8700 Red. masses -- 2.0664 2.0682 2.0676 Frc consts -- 2.0755 2.0779 2.0774 IR Inten -- 1.0873 1.0907 1.0857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.09 0.07 -0.03 -0.01 0.01 0.08 0.06 2 1 0.23 0.03 -0.22 0.09 -0.02 0.03 -0.28 -0.05 -0.18 3 1 0.13 0.23 -0.15 -0.13 0.07 -0.01 0.33 -0.06 0.05 4 1 -0.36 0.02 0.00 -0.08 0.09 0.01 -0.05 -0.24 -0.14 5 6 -0.02 -0.05 0.09 0.09 0.00 -0.01 0.03 0.06 0.07 6 6 -0.02 -0.07 0.08 0.10 -0.03 -0.01 0.01 0.06 0.03 7 1 -0.03 0.14 -0.23 0.11 -0.24 0.03 0.06 -0.22 -0.17 8 1 0.10 -0.28 -0.01 -0.24 0.11 -0.07 -0.11 -0.19 -0.13 9 1 0.06 0.25 -0.13 -0.24 0.06 0.07 -0.14 0.24 0.01 10 1 0.04 0.22 0.26 -0.27 0.08 -0.09 -0.01 -0.12 -0.09 11 1 -0.03 0.17 -0.23 0.08 0.25 0.26 0.02 -0.10 0.01 12 1 0.07 -0.05 -0.32 -0.25 -0.19 -0.12 -0.03 0.04 0.07 13 6 0.00 -0.05 0.05 0.10 -0.03 0.00 0.03 0.08 0.06 14 1 -0.03 0.08 -0.02 -0.27 0.10 0.05 -0.08 -0.21 0.29 15 1 -0.02 -0.05 0.01 -0.25 -0.18 0.15 -0.09 0.02 -0.32 16 1 0.00 0.09 -0.08 0.09 0.24 -0.24 0.05 -0.18 -0.24 17 7 0.02 0.13 -0.18 -0.22 0.06 0.01 -0.05 -0.17 -0.13 22 23 24 A A A Frequencies -- 1454.7896 1454.8259 1454.8857 Red. masses -- 1.1447 1.1446 1.1446 Frc consts -- 1.4274 1.4274 1.4275 IR Inten -- 5.4018 5.4133 5.4146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.00 0.03 0.00 -0.01 -0.04 0.00 0.00 2 1 0.38 0.18 0.02 -0.17 -0.08 0.02 0.16 0.08 0.00 3 1 0.39 -0.05 -0.12 -0.18 0.00 0.06 0.19 -0.04 -0.05 4 1 0.40 -0.03 0.15 -0.15 0.02 -0.06 0.19 -0.04 0.05 5 6 -0.02 0.05 0.00 0.01 -0.03 0.00 0.03 -0.06 0.00 6 6 0.01 0.01 0.01 0.02 0.04 0.05 -0.02 -0.03 -0.05 7 1 0.02 -0.30 0.02 -0.01 0.18 0.02 -0.01 0.35 -0.01 8 1 0.14 -0.22 -0.09 -0.08 0.15 0.06 -0.22 0.28 0.09 9 1 0.14 -0.23 0.11 -0.09 0.12 -0.06 -0.21 0.28 -0.12 10 1 -0.07 -0.07 -0.06 -0.15 -0.28 -0.21 0.13 0.22 0.16 11 1 0.01 -0.05 -0.08 0.03 -0.21 -0.30 -0.02 0.15 0.28 12 1 -0.07 -0.03 -0.09 -0.17 -0.07 -0.31 0.13 0.06 0.29 13 6 -0.01 -0.02 0.04 -0.02 -0.03 0.05 -0.01 -0.02 0.04 14 1 0.08 0.18 -0.14 0.17 0.25 -0.21 0.11 0.16 -0.13 15 1 0.10 0.03 -0.20 0.19 0.06 -0.30 0.11 0.03 -0.22 16 1 -0.01 0.13 -0.21 -0.02 0.17 -0.31 -0.01 0.09 -0.23 17 7 -0.03 0.01 0.01 0.01 -0.01 0.03 -0.01 -0.03 0.00 25 26 27 A A A Frequencies -- 1486.7320 1486.8097 1486.9262 Red. masses -- 1.0438 1.0438 1.0438 Frc consts -- 1.3593 1.3595 1.3597 IR Inten -- 0.0001 0.0000 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 -0.03 -0.01 2 1 0.06 0.04 0.27 -0.05 -0.04 -0.30 -0.19 -0.10 0.18 3 1 0.10 -0.23 0.10 -0.11 0.23 -0.10 0.16 0.19 -0.20 4 1 -0.15 0.04 -0.05 0.16 -0.05 0.05 -0.01 0.38 0.22 5 6 -0.01 0.00 -0.02 0.01 0.00 -0.03 0.03 0.01 0.00 6 6 -0.01 -0.02 0.02 0.02 -0.02 0.00 -0.03 0.01 0.00 7 1 -0.01 -0.07 0.21 -0.01 0.08 0.38 0.00 0.21 -0.06 8 1 0.21 0.03 0.09 0.18 -0.13 -0.03 -0.24 -0.20 -0.22 9 1 -0.06 0.10 -0.06 -0.32 0.00 0.09 -0.19 -0.21 0.21 10 1 -0.14 -0.14 -0.11 -0.24 0.10 -0.03 0.27 -0.22 -0.02 11 1 -0.03 0.37 -0.12 0.00 0.12 -0.19 -0.02 0.03 0.20 12 1 0.34 0.13 -0.05 0.02 0.00 0.16 0.16 0.07 -0.25 13 6 0.02 0.02 0.02 -0.03 0.02 0.00 0.00 0.01 0.00 14 1 0.01 0.22 -0.12 0.37 -0.18 -0.01 0.12 -0.01 -0.03 15 1 -0.36 -0.16 -0.16 0.00 0.03 0.25 -0.08 -0.02 0.05 16 1 0.04 -0.34 0.00 0.00 -0.16 -0.28 0.01 -0.13 -0.09 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1501.7543 1501.7827 1511.9871 Red. masses -- 1.0343 1.0344 1.1773 Frc consts -- 1.3744 1.3745 1.5857 IR Inten -- 0.0003 0.0002 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 -0.01 -0.02 -0.06 0.00 0.00 2 1 -0.16 -0.09 -0.14 -0.08 -0.03 0.32 0.26 0.13 0.00 3 1 0.00 0.29 -0.19 0.19 -0.06 -0.04 0.27 -0.04 -0.09 4 1 0.13 0.17 0.16 -0.13 0.26 0.09 0.27 -0.03 0.10 5 6 -0.02 -0.01 -0.01 -0.01 0.00 0.02 0.03 -0.06 0.00 6 6 0.00 0.02 -0.01 0.02 -0.01 0.00 0.02 0.03 0.05 7 1 0.00 -0.18 0.14 0.01 -0.08 -0.32 -0.01 0.29 0.00 8 1 0.26 0.15 0.19 -0.15 0.14 0.04 -0.16 0.22 0.08 9 1 0.09 0.19 -0.16 0.29 0.00 -0.10 -0.16 0.22 -0.10 10 1 0.20 0.07 0.10 -0.25 0.23 0.03 -0.12 -0.21 -0.15 11 1 0.02 -0.31 0.16 0.02 -0.07 -0.20 0.03 -0.15 -0.24 12 1 -0.25 -0.10 -0.03 -0.17 -0.07 0.25 -0.13 -0.05 -0.25 13 6 0.02 0.01 0.01 -0.02 0.02 0.00 0.02 0.03 -0.05 14 1 -0.04 0.20 -0.11 0.32 -0.11 -0.03 -0.13 -0.20 0.16 15 1 -0.29 -0.13 -0.16 -0.07 -0.01 0.20 -0.14 -0.04 0.25 16 1 0.03 -0.26 0.04 0.01 -0.19 -0.24 0.02 -0.13 0.25 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1531.7896 1531.8710 1532.0117 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4628 1.4629 1.4632 IR Inten -- 53.4186 53.4160 53.4258 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.01 0.00 0.02 0.00 0.02 0.01 2 1 -0.14 -0.08 -0.23 0.02 0.00 -0.32 0.21 0.09 -0.13 3 1 -0.06 0.29 -0.16 -0.20 0.13 -0.01 -0.16 -0.16 0.17 4 1 0.20 0.07 0.12 0.17 -0.19 -0.03 0.00 -0.31 -0.18 5 6 -0.02 0.00 0.01 0.01 0.01 0.02 0.00 -0.01 0.01 6 6 -0.01 -0.01 0.01 0.01 -0.01 0.00 -0.02 0.01 0.00 7 1 0.01 -0.21 -0.22 0.00 0.16 -0.33 0.01 -0.07 -0.13 8 1 -0.01 0.25 0.15 -0.36 -0.06 -0.17 -0.05 0.08 0.04 9 1 0.32 0.11 -0.18 0.09 -0.23 0.12 0.15 0.00 -0.06 10 1 -0.07 -0.23 -0.15 -0.18 0.07 -0.03 0.32 -0.17 0.02 11 1 -0.03 0.37 -0.03 0.00 0.05 -0.16 -0.01 -0.08 0.28 12 1 0.35 0.15 -0.10 0.00 0.00 0.13 0.02 0.00 -0.27 13 6 0.00 0.00 -0.01 0.02 0.01 0.01 -0.01 0.02 0.01 14 1 0.00 -0.09 0.05 -0.06 0.26 -0.13 0.37 -0.10 -0.06 15 1 0.14 0.06 0.05 -0.30 -0.14 -0.20 -0.12 -0.04 0.24 16 1 -0.01 0.13 -0.03 0.03 -0.27 0.10 0.02 -0.24 -0.30 17 7 -0.03 -0.03 0.03 0.03 0.01 0.04 -0.03 0.04 0.02 34 35 36 A A A Frequencies -- 3087.1020 3087.2062 3087.2454 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7851 5.7856 5.7857 IR Inten -- 1.0676 1.0658 1.0647 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 2 1 -0.05 0.12 0.00 0.04 -0.11 0.00 -0.18 0.43 -0.02 3 1 -0.03 -0.07 -0.11 0.03 0.05 0.08 -0.12 -0.24 -0.38 4 1 -0.03 -0.06 0.10 0.03 0.05 -0.09 -0.14 -0.22 0.39 5 6 -0.01 0.01 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 6 6 0.00 -0.01 -0.01 -0.01 -0.02 -0.03 0.00 0.01 0.01 7 1 0.18 0.02 0.00 -0.35 -0.04 -0.01 -0.30 -0.03 -0.01 8 1 -0.06 -0.08 0.14 0.12 0.16 -0.29 0.10 0.14 -0.26 9 1 -0.05 -0.09 -0.15 0.10 0.17 0.28 0.09 0.15 0.26 10 1 -0.06 -0.09 0.14 -0.15 -0.22 0.36 0.04 0.06 -0.10 11 1 0.18 0.01 0.00 0.45 0.03 0.00 -0.12 -0.01 0.00 12 1 -0.08 0.17 -0.01 -0.18 0.40 -0.02 0.06 -0.12 0.01 13 6 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.15 0.27 0.40 0.00 -0.01 -0.01 0.01 0.02 0.03 15 1 0.21 -0.46 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 16 1 -0.50 -0.03 -0.02 0.01 0.00 0.00 -0.03 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3095.7303 3188.3591 3188.3664 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8300 6.6410 6.6410 IR Inten -- 0.0002 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.01 0.03 0.00 0.04 -0.05 2 1 -0.11 0.27 -0.01 0.02 -0.04 0.00 0.12 -0.29 0.00 3 1 -0.08 -0.15 -0.24 -0.05 -0.11 -0.17 0.04 0.10 0.14 4 1 -0.09 -0.14 0.24 0.05 0.08 -0.14 -0.14 -0.23 0.40 5 6 -0.01 0.02 0.00 -0.01 0.00 0.04 -0.03 -0.01 0.03 6 6 -0.01 -0.01 -0.02 0.03 0.04 -0.04 -0.02 0.00 0.01 7 1 0.29 0.03 0.01 0.10 0.01 0.01 0.30 0.03 0.01 8 1 -0.09 -0.13 0.24 0.11 0.16 -0.28 0.12 0.17 -0.32 9 1 -0.08 -0.14 -0.24 -0.07 -0.12 -0.19 -0.03 -0.04 -0.06 10 1 -0.09 -0.14 0.24 -0.17 -0.25 0.42 0.03 0.05 -0.08 11 1 0.29 0.02 0.00 -0.26 -0.01 0.00 0.15 0.01 0.00 12 1 -0.12 0.26 -0.01 0.11 -0.23 0.01 0.02 -0.05 0.00 13 6 -0.01 -0.01 0.02 -0.01 -0.04 -0.03 0.05 -0.02 0.01 14 1 -0.08 -0.15 -0.23 0.14 0.24 0.37 -0.02 -0.06 -0.08 15 1 -0.12 0.26 0.00 -0.13 0.28 -0.01 -0.15 0.34 0.00 16 1 0.28 0.02 0.01 0.15 0.00 0.00 -0.46 -0.03 -0.02 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3188.5977 3189.3316 3189.3634 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6420 6.6531 6.6532 IR Inten -- 0.0000 0.0004 0.0007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.03 0.00 -0.05 -0.01 0.00 0.00 0.05 2 1 0.14 -0.34 0.02 -0.15 0.38 -0.01 -0.02 0.05 0.01 3 1 -0.10 -0.20 -0.33 0.07 0.13 0.22 -0.08 -0.17 -0.26 4 1 0.01 0.02 -0.02 0.04 0.06 -0.12 0.11 0.18 -0.30 5 6 -0.04 -0.02 -0.03 -0.04 -0.02 0.00 0.00 0.00 -0.05 6 6 0.05 -0.03 0.00 0.02 0.03 -0.03 -0.04 0.03 0.00 7 1 0.40 0.04 0.00 0.38 0.04 0.01 0.05 0.01 -0.01 8 1 -0.02 -0.02 0.02 0.07 0.10 -0.19 -0.11 -0.14 0.26 9 1 0.12 0.21 0.35 0.04 0.07 0.13 0.11 0.18 0.30 10 1 0.01 0.00 0.00 -0.12 -0.18 0.30 -0.02 -0.02 0.04 11 1 -0.41 -0.03 0.00 -0.22 -0.01 0.00 0.31 0.02 0.00 12 1 -0.17 0.38 -0.02 0.07 -0.14 0.00 0.15 -0.33 0.02 13 6 0.00 0.00 0.00 0.02 0.04 0.03 0.05 -0.02 0.00 14 1 -0.01 -0.01 -0.02 -0.13 -0.24 -0.35 -0.01 -0.03 -0.04 15 1 0.02 -0.05 0.00 0.12 -0.24 0.01 -0.14 0.32 0.00 16 1 0.02 0.00 0.00 -0.18 0.00 0.00 -0.40 -0.03 -0.02 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3194.2976 3194.4430 3194.4659 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6657 6.6663 6.6664 IR Inten -- 0.7916 0.7935 0.7923 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.05 0.00 -0.03 -0.04 0.00 -0.04 -0.01 2 1 0.09 -0.22 0.00 -0.08 0.20 -0.01 -0.15 0.36 -0.01 3 1 0.05 0.12 0.17 0.10 0.20 0.31 0.07 0.13 0.21 4 1 -0.14 -0.22 0.38 -0.04 -0.08 0.12 0.03 0.05 -0.10 5 6 0.03 0.01 -0.05 -0.04 -0.02 -0.04 0.02 0.01 -0.01 6 6 0.03 0.04 -0.03 -0.02 0.00 0.01 0.05 -0.03 0.01 7 1 -0.26 -0.03 -0.01 0.39 0.04 0.00 -0.18 -0.02 0.00 8 1 -0.15 -0.22 0.39 -0.03 -0.03 0.05 -0.04 -0.06 0.11 9 1 0.06 0.10 0.16 0.13 0.23 0.38 0.00 -0.01 -0.02 10 1 -0.15 -0.23 0.39 0.03 0.06 -0.09 0.03 0.02 -0.05 11 1 -0.25 -0.01 0.00 0.20 0.01 0.00 -0.39 -0.03 0.00 12 1 0.10 -0.20 0.01 0.02 -0.06 0.01 -0.19 0.42 -0.02 13 6 0.00 0.00 0.00 -0.04 -0.03 -0.03 0.04 -0.04 -0.01 14 1 -0.01 -0.01 -0.02 0.13 0.25 0.37 0.05 0.07 0.11 15 1 0.00 -0.01 0.00 -0.05 0.10 -0.01 -0.19 0.43 -0.01 16 1 -0.04 0.00 0.00 0.35 0.02 0.01 -0.33 -0.03 -0.01 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.81778 390.82156 390.84737 X 0.96337 0.14821 -0.22349 Y -0.23551 0.86618 -0.44076 Z 0.12826 0.47725 0.86936 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22162 0.22162 0.22161 Rotational constants (GHZ): 4.61786 4.61781 4.61751 Zero-point vibrational energy 430848.3 (Joules/Mol) 102.97522 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 263.46 415.38 415.90 416.61 519.36 (Kelvin) 519.45 655.77 655.87 656.02 1058.96 1352.32 1352.50 1352.68 1549.18 1549.40 1549.46 1703.05 1703.22 1878.55 1878.78 1878.85 2093.12 2093.17 2093.25 2139.07 2139.18 2139.35 2160.69 2160.73 2175.41 2203.90 2204.02 2204.22 4441.65 4441.80 4441.85 4454.06 4587.33 4587.34 4587.68 4588.73 4588.78 4595.88 4596.09 4596.12 Zero-point correction= 0.164101 (Hartree/Particle) Thermal correction to Energy= 0.170748 Thermal correction to Enthalpy= 0.171692 Thermal correction to Gibbs Free Energy= 0.135171 Sum of electronic and zero-point Energies= -214.017172 Sum of electronic and thermal Energies= -214.010525 Sum of electronic and thermal Enthalpies= -214.009581 Sum of electronic and thermal Free Energies= -214.046102 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.146 24.850 76.865 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.369 18.888 12.447 Vibration 1 0.631 1.863 2.296 Vibration 2 0.685 1.695 1.482 Vibration 3 0.686 1.694 1.479 Vibration 4 0.686 1.693 1.477 Vibration 5 0.735 1.553 1.118 Vibration 6 0.735 1.553 1.118 Vibration 7 0.814 1.348 0.778 Vibration 8 0.814 1.348 0.778 Vibration 9 0.814 1.348 0.778 Q Log10(Q) Ln(Q) Total Bot 0.669269D-62 -62.174399 -143.161844 Total V=0 0.202707D+14 13.306869 30.640199 Vib (Bot) 0.305224D-74 -74.515381 -171.578006 Vib (Bot) 1 0.109566D+01 0.039677 0.091360 Vib (Bot) 2 0.662851D+00 -0.178584 -0.411205 Vib (Bot) 3 0.661900D+00 -0.179207 -0.412640 Vib (Bot) 4 0.660586D+00 -0.180070 -0.414628 Vib (Bot) 5 0.507443D+00 -0.294613 -0.678370 Vib (Bot) 6 0.507323D+00 -0.294715 -0.678607 Vib (Bot) 7 0.374480D+00 -0.426572 -0.982218 Vib (Bot) 8 0.374396D+00 -0.426669 -0.982442 Vib (Bot) 9 0.374280D+00 -0.426804 -0.982752 Vib (V=0) 0.924458D+01 0.965887 2.224037 Vib (V=0) 1 0.170436D+01 0.231561 0.533189 Vib (V=0) 2 0.133028D+01 0.123944 0.285393 Vib (V=0) 3 0.132953D+01 0.123697 0.284822 Vib (V=0) 4 0.132848D+01 0.123354 0.284033 Vib (V=0) 5 0.121239D+01 0.083642 0.192593 Vib (V=0) 6 0.121230D+01 0.083612 0.192523 Vib (V=0) 7 0.112469D+01 0.051032 0.117506 Vib (V=0) 8 0.112464D+01 0.051013 0.117461 Vib (V=0) 9 0.112457D+01 0.050986 0.117399 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874634D+05 4.941826 11.378976 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005517 -0.000008489 0.000025828 2 1 -0.000018681 -0.000002391 -0.000005024 3 1 -0.000021622 0.000003805 0.000001290 4 1 0.000005876 0.000001957 -0.000015970 5 6 -0.000019942 -0.000002491 0.000021965 6 6 -0.000011826 -0.000022680 0.000014363 7 1 0.000005677 -0.000021097 0.000002197 8 1 0.000007251 0.000007489 -0.000017055 9 1 0.000017094 -0.000013571 -0.000005374 10 1 0.000001711 0.000014089 -0.000017530 11 1 0.000006976 0.000013734 0.000012056 12 1 0.000012670 0.000011571 0.000017444 13 6 -0.000015767 -0.000018793 0.000038135 14 1 0.000023385 0.000031572 -0.000008253 15 1 0.000022479 -0.000010638 -0.000033269 16 1 -0.000022721 0.000019857 -0.000031488 17 7 0.000001923 -0.000003924 0.000000685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038135 RMS 0.000016488 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 0.00337 0.00338 0.00339 0.01072 Eigenvalues --- 0.01072 0.01713 0.01714 0.01715 0.05296 Eigenvalues --- 0.06375 0.06376 0.06377 0.06861 0.06863 Eigenvalues --- 0.06864 0.07901 0.07902 0.10818 0.10819 Eigenvalues --- 0.10820 0.11208 0.11208 0.11209 0.13245 Eigenvalues --- 0.13245 0.19576 0.19578 0.19578 0.23930 Eigenvalues --- 0.42131 0.42142 0.42144 0.61859 0.67053 Eigenvalues --- 0.67086 0.67088 0.77896 0.77898 0.77909 Eigenvalues --- 0.90600 0.90616 0.90622 0.94097 0.94098 Angle between quadratic step and forces= 71.80 degrees. Linear search not attempted -- first point. TrRot= -0.000065 -0.000006 -0.000036 -0.000001 0.000015 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.18715 0.00001 0.00000 -0.00003 -0.00003 -5.18718 Y1 1.94477 -0.00001 0.00000 -0.00001 0.00000 1.94477 Z1 3.90326 0.00003 0.00000 0.00028 0.00032 3.90358 X2 -5.99703 -0.00002 0.00000 -0.00035 -0.00035 -5.99738 Y2 3.83783 0.00000 0.00000 -0.00010 -0.00009 3.83774 Z2 3.83666 -0.00001 0.00000 0.00118 0.00124 3.83789 X3 -5.74399 -0.00002 0.00000 -0.00056 -0.00059 -5.74459 Y3 0.87895 0.00000 0.00000 0.00067 0.00069 0.87964 Z3 2.23056 0.00000 0.00000 0.00000 0.00005 2.23061 X4 -5.81502 0.00001 0.00000 0.00044 0.00046 -5.81456 Y4 0.96758 0.00000 0.00000 -0.00079 -0.00078 0.96680 Z4 5.60477 -0.00002 0.00000 -0.00005 0.00000 5.60477 X5 -1.19496 -0.00002 0.00000 -0.00008 -0.00008 -1.19504 Y5 -0.45066 0.00000 0.00000 -0.00007 -0.00007 -0.45073 Z5 4.04798 0.00002 0.00000 0.00003 0.00002 4.04799 X6 -1.54398 -0.00001 0.00000 0.00016 0.00020 -1.54378 Y6 3.63038 -0.00002 0.00000 -0.00001 -0.00001 3.63037 Z6 6.26598 0.00001 0.00000 0.00000 -0.00002 6.26596 X7 0.85727 0.00001 0.00000 -0.00004 -0.00005 0.85722 Y7 -0.27490 -0.00002 0.00000 -0.00045 -0.00046 -0.27536 Z7 4.08609 0.00000 0.00000 0.00107 0.00102 4.08711 X8 -1.85336 0.00001 0.00000 -0.00092 -0.00090 -1.85426 Y8 -1.41051 0.00001 0.00000 -0.00018 -0.00018 -1.41069 Z8 5.74783 -0.00002 0.00000 -0.00043 -0.00044 5.74739 X9 -1.78340 0.00002 0.00000 0.00085 0.00082 -1.78258 Y9 -1.49672 -0.00001 0.00000 0.00002 0.00002 -1.49670 Z9 2.37362 -0.00001 0.00000 -0.00037 -0.00038 2.37324 X10 -2.19848 0.00000 0.00000 -0.00084 -0.00078 -2.19926 Y10 2.63861 0.00001 0.00000 0.00049 0.00049 2.63910 Z10 7.94892 -0.00002 0.00000 -0.00018 -0.00018 7.94874 X11 0.51093 0.00001 0.00000 0.00023 0.00027 0.51121 Y11 3.77499 0.00001 0.00000 -0.00084 -0.00085 3.77414 Z11 6.28599 0.00001 0.00000 0.00071 0.00067 6.28666 X12 -2.38361 0.00001 0.00000 0.00123 0.00127 -2.38234 Y12 5.50974 0.00001 0.00000 0.00049 0.00049 5.51023 Z12 6.18234 0.00002 0.00000 -0.00018 -0.00018 6.18216 X13 -1.44709 -0.00002 0.00000 -0.00011 -0.00014 -1.44724 Y13 3.51056 -0.00002 0.00000 0.00002 0.00002 3.51058 Z13 1.61081 0.00004 0.00000 -0.00019 -0.00020 1.61060 X14 -2.03528 0.00002 0.00000 0.00126 0.00120 -2.03408 Y14 2.43422 0.00003 0.00000 -0.00042 -0.00042 2.43380 Z14 -0.04441 -0.00001 0.00000 -0.00034 -0.00035 -0.04476 X15 -2.28499 0.00002 0.00000 -0.00102 -0.00104 -2.28604 Y15 5.39205 -0.00001 0.00000 -0.00045 -0.00045 5.39160 Z15 1.56454 -0.00003 0.00000 -0.00134 -0.00134 1.56320 X16 0.60735 -0.00002 0.00000 -0.00027 -0.00030 0.60705 Y16 3.65314 0.00002 0.00000 0.00155 0.00154 3.65468 Z16 1.66746 -0.00003 0.00000 -0.00006 -0.00011 1.66735 X17 -2.34338 0.00000 0.00000 0.00005 0.00005 -2.34333 Y17 2.15867 0.00000 0.00000 0.00007 0.00007 2.15874 Z17 3.95715 0.00000 0.00000 -0.00012 -0.00012 3.95703 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001538 0.001800 YES RMS Displacement 0.000593 0.001200 YES Predicted change in Energy=-7.797056D-08 Optimization completed. -- Stationary point found. 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DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 18 minutes 10.9 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 17:43:30 2013.