Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1344. 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 15-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabProject\First NMe4plus\JH_NMe4_freq_631Gd p.chk Default route: MaxDisk=10GB ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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; ------------------- JH_NMe4_freq_631Gdp ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.31547 -0.83428 -1.2175 H -0.38212 -0.57445 -2.01392 H 1.33772 -0.62525 -1.53334 H 0.21213 -1.88844 -0.95965 C 0.14067 1.46317 -0.34247 H -0.5549 1.70652 -1.14587 H -0.08899 2.05653 0.54279 H 1.16459 1.65369 -0.66454 C 0.95819 -0.35073 1.11218 H 0.72266 0.25721 1.98586 H 0.84809 -1.40842 1.35203 H 1.97596 -0.14729 0.77874 C -1.41428 -0.27815 0.44784 H -2.09764 -0.02347 -0.36245 H -1.50487 -1.3362 0.69411 H -1.63274 0.32982 1.32595 N -0.00003 -0.00005 -0.00001 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 0.315472 -0.834279 -1.217498 2 1 0 -0.382118 -0.574446 -2.013922 3 1 0 1.337724 -0.625254 -1.533340 4 1 0 0.212130 -1.888437 -0.959653 5 6 0 0.140666 1.463171 -0.342465 6 1 0 -0.554895 1.706515 -1.145869 7 1 0 -0.088989 2.056529 0.542786 8 1 0 1.164590 1.653690 -0.664540 9 6 0 0.958190 -0.350725 1.112179 10 1 0 0.722660 0.257208 1.985859 11 1 0 0.848086 -1.408422 1.352028 12 1 0 1.975956 -0.147289 0.778743 13 6 0 -1.414281 -0.278149 0.447844 14 1 0 -2.097640 -0.023465 -0.362453 15 1 0 -1.504872 -1.336201 0.694109 16 1 0 -1.632735 0.329818 1.325947 17 7 0 -0.000026 -0.000051 -0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090154 0.000000 3 H 1.090159 1.786448 0.000000 4 H 1.090143 1.786389 1.786536 0.000000 5 C 2.464653 2.686811 2.685638 3.408710 0.000000 6 H 2.686690 2.446661 3.028083 3.680582 1.090174 7 H 3.408659 3.680314 3.679371 4.232110 1.090176 8 H 2.686402 3.029476 2.445071 3.679801 1.090161 9 C 2.464611 3.408663 2.686668 2.685824 2.464661 10 H 3.408613 4.232072 3.679919 3.679738 2.685918 11 H 2.686221 3.679475 3.029595 2.445143 3.408489 12 H 2.685915 3.679939 2.445714 3.027325 2.686816 13 C 2.464689 2.685786 3.408681 2.686873 2.464679 14 H 2.685448 2.444166 3.678974 3.028169 2.687099 15 H 2.686972 3.028907 3.680669 2.447037 3.408631 16 H 3.408775 3.679193 4.232176 3.680781 2.685710 17 N 1.509224 2.128796 2.128746 2.128833 1.509334 6 7 8 9 10 6 H 0.000000 7 H 1.786375 0.000000 8 H 1.786364 1.786442 0.000000 9 C 3.408877 2.686199 2.686449 0.000000 10 H 3.679723 2.445156 3.028214 1.090126 0.000000 11 H 4.232101 3.679520 3.680116 1.090125 1.786560 12 H 3.680479 3.029272 2.446407 1.090144 1.786476 13 C 2.686514 2.686286 3.408809 2.464798 2.686748 14 H 2.446760 3.029936 3.680523 3.408773 3.680685 15 H 3.680502 3.679435 4.232187 2.685632 3.028113 16 H 3.027690 2.445000 3.679634 2.687327 2.447170 17 N 2.129142 2.128864 2.129036 1.509341 2.128879 11 12 13 14 15 11 H 0.000000 12 H 1.786394 0.000000 13 C 2.685772 3.408860 0.000000 14 H 3.678974 4.232239 1.090149 0.000000 15 H 2.444276 3.679244 1.090104 1.786329 0.000000 16 H 3.029296 3.680994 1.090143 1.786516 1.786390 17 N 2.128569 2.128999 1.509313 2.128826 2.128769 16 17 16 H 0.000000 17 N 2.129016 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 6 0 0.315723 0.837480 1.215233 2 1 0 -0.381469 0.579483 2.012601 3 1 0 1.338163 0.629559 1.531194 4 1 0 0.211971 1.890946 0.954735 5 6 0 0.141229 -1.462250 0.346148 6 1 0 -0.553936 -1.703740 1.150453 7 1 0 -0.088612 -2.057936 -0.537490 8 1 0 1.165339 -1.651649 0.668294 9 6 0 0.957638 0.348157 -1.113461 10 1 0 0.721931 -0.262076 -1.985488 11 1 0 0.847130 1.405205 -1.355969 12 1 0 1.975598 0.145869 -0.779918 13 6 0 -1.414543 0.276594 -0.447980 14 1 0 -2.097500 0.023785 0.363242 15 1 0 -1.505540 1.333987 -0.696913 16 1 0 -1.633176 -0.333679 -1.324437 17 7 0 -0.000026 0.000051 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6181982 4.6180345 4.6178168 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 213.1018775956 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -214.181272623 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=43403637. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.43D-15 1.85D-09 XBig12= 2.57D+01 1.76D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.43D-15 1.85D-09 XBig12= 7.42D-01 1.75D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.65D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.94D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 5.26D-06. 10 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.40D-13 1.29D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 2.32D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-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 -- -14.64881 -10.41434 -10.41433 -10.41433 -10.41431 Alpha occ. eigenvalues -- -1.19654 -0.92560 -0.92559 -0.92558 -0.80748 Alpha occ. eigenvalues -- -0.69902 -0.69900 -0.69899 -0.62248 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58033 -0.58033 -0.57938 -0.57936 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13300 -0.06859 -0.06663 -0.06662 -0.06660 Alpha virt. eigenvalues -- -0.02631 -0.02628 -0.02628 -0.01163 -0.01163 Alpha virt. eigenvalues -- -0.00424 -0.00423 -0.00420 0.03887 0.03888 Alpha virt. eigenvalues -- 0.03888 0.29164 0.29166 0.29166 0.29680 Alpha virt. eigenvalues -- 0.29681 0.37137 0.44845 0.44846 0.44848 Alpha virt. eigenvalues -- 0.54823 0.54825 0.54827 0.62480 0.62482 Alpha virt. eigenvalues -- 0.62483 0.67850 0.67852 0.67855 0.67975 Alpha virt. eigenvalues -- 0.73004 0.73116 0.73119 0.73122 0.73824 Alpha virt. eigenvalues -- 0.73825 0.77914 0.77918 0.77918 1.03589 Alpha virt. eigenvalues -- 1.03590 1.27497 1.27499 1.27506 1.30285 Alpha virt. eigenvalues -- 1.30287 1.30289 1.58826 1.61884 1.61889 Alpha virt. eigenvalues -- 1.61892 1.63898 1.63898 1.69274 1.69277 Alpha virt. eigenvalues -- 1.69289 1.82226 1.82230 1.82232 1.83663 Alpha virt. eigenvalues -- 1.86864 1.86866 1.86869 1.90599 1.91324 Alpha virt. eigenvalues -- 1.91326 1.91331 1.92373 1.92377 2.10494 Alpha virt. eigenvalues -- 2.10496 2.10497 2.21816 2.21819 2.21822 Alpha virt. eigenvalues -- 2.40722 2.40723 2.44142 2.44144 2.44148 Alpha virt. eigenvalues -- 2.47256 2.47845 2.47852 2.47862 2.66410 Alpha virt. eigenvalues -- 2.66414 2.66419 2.71275 2.71277 2.75287 Alpha virt. eigenvalues -- 2.75291 2.75293 2.95988 3.03754 3.03765 Alpha virt. eigenvalues -- 3.03768 3.20526 3.20528 3.20532 3.23327 Alpha virt. eigenvalues -- 3.23327 3.23337 3.32465 3.32468 3.96342 Alpha virt. eigenvalues -- 4.31138 4.33176 4.33180 4.33181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928671 0.390126 0.390135 0.390129 -0.045939 -0.002985 2 H 0.390126 0.499918 -0.023040 -0.023042 -0.002989 0.003150 3 H 0.390135 -0.023040 0.499918 -0.023035 -0.002994 -0.000390 4 H 0.390129 -0.023042 -0.023035 0.499908 0.003865 0.000010 5 C -0.045939 -0.002989 -0.002994 0.003865 4.928810 0.390113 6 H -0.002985 0.003150 -0.000390 0.000010 0.390113 0.499880 7 H 0.003864 0.000010 0.000011 -0.000192 0.390119 -0.023042 8 H -0.002994 -0.000388 0.003159 0.000010 0.390122 -0.023047 9 C -0.045952 0.003865 -0.002993 -0.002994 -0.045942 0.003862 10 H 0.003864 -0.000192 0.000010 0.000011 -0.002992 0.000011 11 H -0.002995 0.000010 -0.000388 0.003160 0.003866 -0.000193 12 H -0.002989 0.000011 0.003155 -0.000391 -0.002988 0.000010 13 C -0.045944 -0.003002 0.003865 -0.002983 -0.045940 -0.002983 14 H -0.003000 0.003167 0.000011 -0.000389 -0.002987 0.003148 15 H -0.002982 -0.000389 0.000010 0.003148 0.003865 0.000011 16 H 0.003862 0.000011 -0.000192 0.000010 -0.002995 -0.000390 17 N 0.240698 -0.028835 -0.028851 -0.028841 0.240738 -0.028821 7 8 9 10 11 12 1 C 0.003864 -0.002994 -0.045952 0.003864 -0.002995 -0.002989 2 H 0.000010 -0.000388 0.003865 -0.000192 0.000010 0.000011 3 H 0.000011 0.003159 -0.002993 0.000010 -0.000388 0.003155 4 H -0.000192 0.000010 -0.002994 0.000011 0.003160 -0.000391 5 C 0.390119 0.390122 -0.045942 -0.002992 0.003866 -0.002988 6 H -0.023042 -0.023047 0.003862 0.000011 -0.000193 0.000010 7 H 0.499915 -0.023036 -0.002998 0.003159 0.000011 -0.000388 8 H -0.023036 0.499887 -0.002987 -0.000389 0.000011 0.003149 9 C -0.002998 -0.002987 4.928732 0.390134 0.390127 0.390130 10 H 0.003159 -0.000389 0.390134 0.499857 -0.023024 -0.023038 11 H 0.000011 0.000011 0.390127 -0.023024 0.499931 -0.023041 12 H -0.000388 0.003149 0.390130 -0.023038 -0.023041 0.499853 13 C -0.002997 0.003862 -0.045934 -0.002980 -0.003002 0.003862 14 H -0.000388 0.000010 0.003864 0.000010 0.000011 -0.000192 15 H 0.000010 -0.000192 -0.002999 -0.000390 0.003166 0.000011 16 H 0.003159 0.000011 -0.002982 0.003146 -0.000388 0.000010 17 N -0.028838 -0.028831 0.240707 -0.028842 -0.028858 -0.028825 13 14 15 16 17 1 C -0.045944 -0.003000 -0.002982 0.003862 0.240698 2 H -0.003002 0.003167 -0.000389 0.000011 -0.028835 3 H 0.003865 0.000011 0.000010 -0.000192 -0.028851 4 H -0.002983 -0.000389 0.003148 0.000010 -0.028841 5 C -0.045940 -0.002987 0.003865 -0.002995 0.240738 6 H -0.002983 0.003148 0.000011 -0.000390 -0.028821 7 H -0.002997 -0.000388 0.000010 0.003159 -0.028838 8 H 0.003862 0.000010 -0.000192 0.000011 -0.028831 9 C -0.045934 0.003864 -0.002999 -0.002982 0.240707 10 H -0.002980 0.000010 -0.000390 0.003146 -0.028842 11 H -0.003002 0.000011 0.003166 -0.000388 -0.028858 12 H 0.003862 -0.000192 0.000011 0.000010 -0.028825 13 C 4.928723 0.390123 0.390125 0.390129 0.240737 14 H 0.390123 0.499893 -0.023045 -0.023031 -0.028840 15 H 0.390125 -0.023045 0.499901 -0.023037 -0.028845 16 H 0.390129 -0.023031 -0.023037 0.499845 -0.028824 17 N 0.240737 -0.028840 -0.028845 -0.028824 6.780152 Mulliken charges: 1 1 C -0.195570 2 H 0.181611 3 H 0.181610 4 H 0.181616 5 C -0.195731 6 H 0.181656 7 H 0.181622 8 H 0.181643 9 C -0.195641 10 H 0.181647 11 H 0.181596 12 H 0.181662 13 C -0.195661 14 H 0.181635 15 H 0.181632 16 H 0.181656 17 N -0.396982 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349267 5 C 0.349190 9 C 0.349264 13 C 0.349262 17 N -0.396982 APT charges: 1 1 C 0.190841 2 H 0.049961 3 H 0.049959 4 H 0.049979 5 C 0.190791 6 H 0.050013 7 H 0.049938 8 H 0.049964 9 C 0.190850 10 H 0.050036 11 H 0.049910 12 H 0.049964 13 C 0.190810 14 H 0.049993 15 H 0.049951 16 H 0.049979 17 N -0.362938 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340739 5 C 0.340705 9 C 0.340760 13 C 0.340734 17 N -0.362938 Electronic spatial extent (au): = 447.0795 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0002 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8370 YY= -25.8379 ZZ= -25.8388 XY= -0.0004 XZ= 0.0002 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0009 YY= 0.0000 ZZ= -0.0009 XY= -0.0004 XZ= 0.0002 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7163 YYY= -0.9282 ZZZ= 0.1386 XYY= 0.1988 XXY= 0.3465 XXZ= -0.6669 XZZ= 0.5157 YZZ= 0.5769 YYZ= 0.5289 XYZ= 0.0181 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -170.5061 YYYY= -169.5490 ZZZZ= -174.9891 XXXY= -1.8902 XXXZ= 1.3664 YYYX= -1.0126 YYYZ= -1.7699 ZZZX= -2.5847 ZZZY= 3.8918 XXYY= -61.9904 XXZZ= -56.5339 YYZZ= -57.4899 XXYZ= -2.1212 YYXZ= 1.2204 ZZXY= 2.8989 N-N= 2.131018775956D+02 E-N=-9.116645282411D+02 KE= 2.120130619372D+02 Exact polarizability: 47.611 -0.001 47.610 0.000 0.000 47.609 Approx polarizability: 63.532 -0.001 63.531 -0.001 0.000 63.529 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 --- -13.9790 -9.8746 -0.0007 -0.0005 0.0005 6.9746 Low frequencies --- 184.1515 287.1572 290.1031 Diagonal vibrational polarizability: 1.3996449 1.4000998 1.3993733 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 184.1394 287.1535 290.0957 Red. masses -- 1.0079 1.0333 1.0332 Frc consts -- 0.0201 0.0502 0.0512 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 0.03 0.00 -0.01 0.00 -0.01 0.01 2 1 0.18 -0.20 0.09 -0.05 0.11 -0.04 -0.29 0.30 -0.14 3 1 0.10 0.21 -0.17 -0.02 -0.10 0.05 -0.15 -0.34 0.28 4 1 -0.28 -0.01 0.08 0.16 0.01 -0.05 0.44 0.01 -0.11 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.02 6 1 -0.21 -0.07 -0.20 -0.34 -0.11 -0.32 -0.01 -0.03 -0.06 7 1 0.29 0.01 -0.08 0.47 0.01 -0.12 0.08 0.01 -0.04 8 1 -0.08 0.06 0.28 -0.13 0.10 0.46 0.01 0.02 0.03 9 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.01 0.03 0.00 10 1 -0.18 0.19 -0.09 0.04 -0.11 0.03 -0.04 0.07 -0.02 11 1 0.19 0.06 0.19 -0.11 -0.04 -0.12 0.00 0.04 0.04 12 1 -0.02 -0.26 -0.10 0.00 0.11 0.01 -0.01 0.00 -0.03 13 6 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 -0.02 0.01 14 1 0.02 0.27 0.10 -0.01 -0.22 -0.05 0.03 0.29 0.14 15 1 0.08 -0.06 -0.28 -0.07 0.06 0.26 0.06 -0.09 -0.31 16 1 -0.10 -0.21 0.17 0.06 0.19 -0.12 -0.12 -0.27 0.22 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 -- 290.7849 361.1411 361.3601 Red. masses -- 1.0334 2.3426 2.3459 Frc consts -- 0.0515 0.1800 0.1805 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.16 0.03 -0.06 -0.05 0.14 -0.08 2 1 0.11 -0.14 0.06 0.25 0.13 0.05 -0.06 0.23 -0.06 3 1 0.06 0.08 -0.09 0.19 -0.03 -0.20 -0.05 0.26 -0.03 4 1 -0.13 -0.02 0.07 0.21 0.02 -0.11 -0.11 0.10 -0.26 5 6 -0.02 -0.01 -0.02 -0.17 -0.01 0.02 -0.02 -0.04 -0.17 6 1 -0.06 -0.02 -0.06 -0.25 0.12 -0.01 -0.02 -0.17 -0.21 7 1 0.01 0.01 -0.04 -0.23 0.01 0.03 -0.03 0.12 -0.27 8 1 -0.03 -0.02 0.02 -0.22 -0.18 0.08 -0.02 -0.12 -0.21 9 6 0.00 0.01 0.01 0.03 0.15 0.07 0.13 -0.07 0.09 10 1 0.32 -0.33 0.16 0.14 0.26 -0.03 0.22 -0.09 0.08 11 1 -0.34 -0.10 -0.31 -0.03 0.18 0.22 0.25 -0.07 0.04 12 1 0.04 0.46 0.18 0.03 0.19 0.12 0.06 -0.14 0.25 13 6 0.00 0.02 0.00 -0.02 -0.17 -0.04 -0.06 -0.03 0.16 14 1 0.02 0.27 0.10 0.00 -0.25 -0.05 0.09 -0.07 0.27 15 1 0.08 -0.03 -0.24 -0.19 -0.19 -0.08 -0.14 -0.03 0.21 16 1 -0.10 -0.16 0.16 0.11 -0.24 -0.02 -0.18 -0.02 0.19 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 -- 455.3518 455.6827 456.1129 Red. masses -- 2.3627 2.3641 2.3667 Frc consts -- 0.2886 0.2892 0.2901 IR Inten -- 0.2433 0.2449 0.2460 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.08 0.02 -0.01 0.03 0.17 -0.09 -0.13 -0.05 2 1 0.20 -0.11 0.09 -0.08 -0.12 0.06 -0.17 -0.28 -0.17 3 1 0.12 -0.29 -0.18 -0.04 0.00 0.23 -0.12 -0.13 0.05 4 1 0.23 -0.03 0.19 -0.03 0.06 0.31 -0.11 -0.09 0.11 5 6 0.08 0.14 -0.02 -0.09 0.12 -0.08 -0.05 0.07 0.10 6 1 0.18 0.02 0.03 -0.15 0.12 -0.13 -0.10 0.32 0.13 7 1 0.17 0.06 0.01 -0.16 0.24 -0.15 -0.07 -0.13 0.24 8 1 0.13 0.34 -0.06 -0.13 -0.08 -0.08 -0.08 0.06 0.21 9 6 0.06 -0.08 0.08 0.01 -0.08 -0.11 0.15 0.06 -0.10 10 1 0.16 -0.14 0.09 -0.18 -0.22 0.03 0.23 0.09 -0.14 11 1 0.27 -0.09 -0.03 0.08 -0.12 -0.29 0.16 0.07 -0.05 12 1 -0.04 -0.20 0.30 0.03 -0.15 -0.22 0.12 0.05 0.00 13 6 -0.18 -0.02 -0.06 0.05 -0.13 0.01 -0.04 -0.01 0.12 14 1 -0.15 -0.07 -0.05 0.09 -0.24 0.01 0.18 -0.06 0.30 15 1 -0.27 -0.03 -0.09 -0.20 -0.17 -0.08 -0.14 0.00 0.21 16 1 -0.10 -0.07 -0.04 0.20 -0.25 0.06 -0.26 0.02 0.16 17 7 -0.12 0.08 -0.04 0.07 0.12 0.03 0.05 0.01 -0.14 10 11 12 A A A Frequencies -- 736.0602 939.9790 940.0934 Red. masses -- 4.0018 2.6910 2.6812 Frc consts -- 1.2774 1.4009 1.3961 IR Inten -- 0.0000 21.7787 21.8054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.14 -0.21 0.00 0.12 0.12 0.04 0.04 0.15 2 1 -0.05 -0.13 -0.20 0.08 0.02 0.16 0.01 0.21 0.18 3 1 -0.06 -0.13 -0.20 0.02 -0.14 -0.11 0.07 0.21 0.16 4 1 -0.05 -0.14 -0.19 0.13 0.17 0.27 -0.06 -0.06 -0.22 5 6 -0.02 0.25 -0.06 -0.03 -0.08 -0.02 -0.03 0.21 -0.07 6 1 -0.02 0.24 -0.06 0.08 0.00 0.09 0.02 0.21 -0.04 7 1 -0.02 0.24 -0.05 0.10 -0.37 0.13 0.01 0.03 0.04 8 1 -0.03 0.24 -0.06 0.02 0.30 0.01 -0.04 0.22 -0.02 9 6 -0.17 -0.06 0.19 -0.07 -0.01 -0.01 0.03 -0.05 -0.04 10 1 -0.15 -0.05 0.19 0.24 0.04 -0.13 0.17 0.17 -0.24 11 1 -0.15 -0.06 0.18 0.14 0.02 0.01 -0.23 -0.01 0.29 12 1 -0.16 -0.05 0.18 -0.21 -0.09 0.36 0.08 0.14 -0.05 13 6 0.24 -0.05 0.08 0.20 -0.04 0.03 -0.04 -0.05 -0.02 14 1 0.23 -0.04 0.07 0.30 -0.03 0.11 -0.10 0.13 -0.01 15 1 0.23 -0.05 0.07 0.10 -0.04 0.10 0.35 0.01 0.13 16 1 0.23 -0.04 0.08 -0.06 0.02 0.05 -0.28 0.15 -0.11 17 7 0.00 0.00 0.00 -0.16 0.02 -0.18 0.00 -0.23 -0.02 13 14 15 A A A Frequencies -- 940.6238 1076.3179 1076.8663 Red. masses -- 2.6887 1.1938 1.1942 Frc consts -- 1.4016 0.8148 0.8159 IR Inten -- 21.8358 0.0008 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.04 -0.03 -0.03 0.03 0.06 0.02 -0.03 2 1 -0.14 -0.19 -0.22 0.07 0.19 0.18 -0.15 -0.20 -0.27 3 1 0.00 0.13 0.30 0.03 0.04 -0.12 -0.02 0.08 0.27 4 1 -0.07 0.08 0.17 0.03 -0.08 -0.20 -0.12 0.04 0.13 5 6 0.05 -0.04 -0.03 0.06 -0.01 -0.05 0.03 0.01 0.01 6 1 -0.10 0.38 -0.04 -0.10 0.44 -0.06 -0.06 0.04 -0.05 7 1 -0.08 -0.18 0.10 -0.13 -0.19 0.12 -0.06 0.09 -0.03 8 1 -0.04 -0.23 0.14 -0.06 -0.21 0.19 -0.01 -0.16 0.02 9 6 -0.14 -0.06 0.18 -0.02 0.08 0.01 -0.06 -0.01 -0.05 10 1 -0.10 0.00 0.11 -0.10 -0.20 0.22 0.33 0.05 -0.20 11 1 -0.15 -0.07 0.17 0.30 0.03 -0.35 0.17 0.05 0.09 12 1 -0.08 0.01 0.04 -0.10 -0.21 0.09 -0.21 -0.04 0.37 13 6 -0.09 0.03 -0.08 -0.01 -0.04 0.02 -0.02 -0.01 0.07 14 1 0.23 -0.06 0.16 -0.15 0.11 -0.05 -0.37 0.07 -0.19 15 1 -0.22 0.05 0.04 0.25 -0.01 0.04 0.19 -0.04 -0.11 16 1 -0.32 0.01 -0.02 -0.03 0.09 -0.07 0.30 0.02 -0.03 17 7 0.18 0.01 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1077.4075 1183.5803 1183.9496 Red. masses -- 1.1939 1.3053 1.3055 Frc consts -- 0.8166 1.0773 1.0782 IR Inten -- 0.0003 0.0006 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.03 0.08 -0.03 0.00 -0.02 -0.06 0.05 2 1 -0.10 0.14 -0.04 -0.14 -0.04 -0.20 0.03 0.25 0.19 3 1 0.05 0.30 0.23 0.03 0.21 0.31 0.06 0.14 -0.07 4 1 -0.17 -0.17 -0.33 -0.17 -0.07 -0.09 -0.01 -0.15 -0.31 5 6 -0.05 -0.02 -0.06 -0.06 0.01 0.05 0.05 0.02 0.06 6 1 0.11 0.08 0.11 0.07 -0.36 0.06 -0.10 -0.07 -0.10 7 1 0.12 -0.36 0.13 0.12 0.15 -0.09 -0.10 0.31 -0.09 8 1 0.00 0.37 0.03 0.04 0.18 -0.17 0.02 -0.31 -0.02 9 6 0.00 0.01 0.00 -0.02 0.08 0.01 -0.06 -0.01 -0.05 10 1 -0.01 -0.02 0.03 -0.06 -0.16 0.18 0.26 0.03 -0.17 11 1 0.03 0.00 -0.04 0.24 0.04 -0.28 0.13 0.04 0.08 12 1 -0.01 -0.02 0.01 -0.09 -0.17 0.07 -0.18 -0.03 0.29 13 6 0.00 0.07 0.03 0.01 -0.06 -0.06 0.03 0.06 -0.05 14 1 -0.03 -0.15 -0.07 0.15 0.10 0.11 0.30 -0.13 0.11 15 1 -0.32 -0.01 -0.18 0.17 0.01 0.18 -0.32 0.04 0.01 16 1 0.32 -0.16 0.11 -0.34 0.11 -0.09 -0.08 -0.11 0.09 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 -- 1305.2272 1305.3462 1305.9145 Red. masses -- 2.0661 2.0680 2.0715 Frc consts -- 2.0738 2.0761 2.0814 IR Inten -- 1.0736 1.0825 1.0974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.07 0.09 -0.01 0.03 0.00 0.10 -0.03 2 1 0.07 0.12 0.22 -0.19 0.03 -0.19 0.07 -0.27 -0.09 3 1 0.05 0.01 -0.26 0.06 0.15 0.23 -0.09 -0.27 0.01 4 1 0.16 -0.04 -0.18 -0.24 -0.08 -0.10 0.04 0.17 0.26 5 6 -0.05 0.01 0.09 0.09 0.01 0.05 0.01 0.07 0.00 6 1 -0.01 -0.37 0.01 -0.21 0.04 -0.20 -0.01 -0.05 -0.05 7 1 0.17 0.26 -0.13 -0.23 0.25 -0.03 -0.02 0.03 0.03 8 1 0.07 0.04 -0.29 0.03 -0.35 0.01 -0.02 -0.11 -0.01 9 6 -0.03 0.02 0.07 0.09 0.00 0.06 0.00 0.10 0.00 10 1 -0.03 -0.03 0.10 -0.31 0.07 0.12 -0.04 -0.22 0.23 11 1 0.04 -0.02 -0.15 -0.26 -0.07 -0.11 0.18 0.05 -0.28 12 1 0.01 -0.07 -0.11 0.20 0.02 -0.29 -0.08 -0.28 0.01 13 6 -0.05 0.01 0.10 0.06 0.01 0.04 0.01 0.11 -0.01 14 1 -0.31 -0.03 -0.14 -0.07 -0.04 -0.08 0.12 -0.28 -0.03 15 1 0.14 -0.06 -0.25 -0.08 -0.03 -0.09 -0.34 0.04 -0.13 16 1 0.34 0.06 -0.04 0.06 0.00 0.04 0.13 -0.23 0.19 17 7 0.11 -0.02 -0.19 -0.19 0.00 -0.11 -0.01 -0.22 0.02 22 23 24 A A A Frequencies -- 1454.0859 1455.3095 1455.4141 Red. masses -- 1.1445 1.1444 1.1444 Frc consts -- 1.4257 1.4281 1.4282 IR Inten -- 5.2338 5.5429 5.5361 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 -0.02 -0.02 -0.02 -0.04 -0.07 2 1 0.06 0.09 0.08 0.05 0.11 0.07 0.21 0.30 0.26 3 1 -0.01 0.09 0.06 -0.01 0.11 0.11 -0.06 0.30 0.34 4 1 0.05 0.02 0.10 0.02 0.02 0.12 0.12 0.10 0.44 5 6 -0.01 0.02 0.00 0.00 0.06 -0.01 0.01 -0.05 0.02 6 1 0.05 -0.13 0.00 0.11 -0.34 -0.03 -0.12 0.29 0.00 7 1 0.05 -0.10 0.06 0.05 -0.28 0.20 -0.06 0.27 -0.18 8 1 -0.03 -0.12 -0.01 -0.09 -0.35 0.04 0.09 0.30 -0.05 9 6 0.06 0.02 -0.07 0.01 0.00 -0.01 0.01 0.01 0.00 10 1 -0.36 -0.23 0.23 -0.08 -0.02 0.03 -0.02 -0.02 0.03 11 1 -0.34 0.06 0.35 -0.07 0.00 0.05 -0.03 0.00 0.00 12 1 -0.16 -0.16 0.44 -0.02 -0.01 0.06 -0.01 -0.04 0.01 13 6 0.04 -0.01 0.02 -0.07 0.01 -0.02 -0.02 0.01 0.00 14 1 -0.19 0.07 -0.15 0.31 -0.11 0.25 0.08 -0.05 0.06 15 1 -0.21 -0.05 -0.08 0.41 0.07 0.09 0.10 0.02 0.01 16 1 -0.21 0.11 -0.01 0.39 -0.16 -0.01 0.12 -0.06 0.01 17 7 0.03 0.01 -0.02 -0.02 0.02 -0.02 -0.01 -0.03 -0.02 25 26 27 A A A Frequencies -- 1486.0952 1486.8327 1487.2918 Red. masses -- 1.0438 1.0439 1.0437 Frc consts -- 1.3582 1.3596 1.3602 IR Inten -- 0.0069 0.0028 0.0108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.00 -0.02 0.02 -0.03 -0.01 0.01 2 1 0.19 -0.25 0.09 -0.23 0.14 -0.15 -0.05 -0.21 -0.08 3 1 -0.07 0.01 0.18 0.12 0.16 -0.24 0.07 0.31 -0.07 4 1 0.15 -0.02 -0.19 0.05 0.03 0.17 0.39 0.02 -0.05 5 6 0.03 0.00 0.01 0.01 -0.01 -0.03 0.00 0.00 -0.01 6 1 -0.24 -0.18 -0.27 0.20 -0.16 0.10 0.08 0.00 0.07 7 1 -0.32 -0.11 0.17 -0.28 0.14 -0.04 0.01 0.04 -0.04 8 1 0.08 0.21 -0.06 -0.10 0.11 0.40 -0.04 -0.02 0.09 9 6 -0.01 0.01 0.00 -0.01 0.03 0.00 0.02 0.01 0.02 10 1 0.13 -0.11 0.05 0.30 -0.20 0.07 0.05 0.23 -0.15 11 1 -0.04 0.03 0.10 -0.14 0.04 0.16 -0.33 -0.10 -0.28 12 1 0.01 -0.11 -0.10 0.01 -0.28 -0.22 -0.07 -0.30 0.09 13 6 -0.01 -0.03 0.00 -0.01 0.00 0.02 0.01 0.00 -0.03 14 1 0.09 0.37 0.20 0.08 -0.09 0.06 -0.13 0.17 -0.08 15 1 -0.24 -0.04 0.03 0.03 -0.05 -0.21 -0.05 0.08 0.36 16 1 0.25 0.18 -0.20 -0.02 0.15 -0.09 0.05 -0.25 0.14 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 -- 1501.5434 1501.8746 1511.7493 Red. masses -- 1.0344 1.0343 1.1771 Frc consts -- 1.3740 1.3746 1.5850 IR Inten -- 0.0069 0.0024 0.0127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.01 -0.02 0.01 -0.01 -0.03 -0.05 2 1 -0.09 -0.14 -0.10 -0.22 0.24 -0.12 0.14 0.19 0.16 3 1 0.08 0.30 -0.10 0.09 0.02 -0.24 -0.04 0.19 0.21 4 1 0.33 0.03 0.01 -0.12 0.03 0.20 0.08 0.06 0.27 5 6 0.02 0.00 0.00 0.00 0.00 0.02 -0.01 0.06 -0.01 6 1 -0.17 -0.18 -0.21 -0.20 0.12 -0.12 0.10 -0.27 -0.02 7 1 -0.30 -0.09 0.14 0.19 -0.14 0.06 0.06 -0.24 0.16 8 1 0.05 0.20 -0.01 0.10 -0.06 -0.34 -0.08 -0.28 0.03 9 6 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.05 10 1 -0.15 -0.09 0.09 0.22 -0.26 0.12 0.23 0.13 -0.13 11 1 0.28 0.05 0.13 0.01 0.07 0.25 0.19 -0.04 -0.19 12 1 0.05 0.32 0.02 0.04 -0.10 -0.22 0.08 0.07 -0.26 13 6 0.01 0.02 0.00 0.01 0.00 -0.02 0.06 -0.01 0.02 14 1 -0.09 -0.26 -0.17 -0.11 0.21 -0.04 -0.21 0.09 -0.17 15 1 0.19 0.04 0.03 -0.08 0.07 0.34 -0.28 -0.06 -0.06 16 1 -0.20 -0.17 0.18 0.10 -0.21 0.10 -0.25 0.12 0.00 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 -- 1531.5211 1531.6998 1532.1302 Red. masses -- 1.0582 1.0581 1.0582 Frc consts -- 1.4624 1.4626 1.4635 IR Inten -- 53.4845 53.3322 53.4282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.02 -0.01 0.00 0.01 0.00 0.01 2 1 -0.26 0.01 -0.21 -0.13 0.32 -0.02 -0.06 0.15 0.00 3 1 0.14 0.29 -0.27 0.02 -0.20 -0.17 0.01 -0.08 -0.07 4 1 0.24 0.06 0.19 -0.31 0.01 0.19 -0.13 0.01 0.10 5 6 -0.01 0.01 0.01 0.02 0.01 0.01 0.00 0.00 -0.02 6 1 -0.07 0.14 -0.01 -0.21 -0.20 -0.25 0.22 -0.14 0.13 7 1 0.18 -0.05 0.00 -0.30 -0.13 0.17 -0.19 0.17 -0.08 8 1 0.04 -0.09 -0.18 0.07 0.25 -0.05 -0.10 0.06 0.35 9 6 0.01 -0.01 0.00 0.01 0.00 0.02 -0.01 -0.02 0.00 10 1 -0.20 0.14 -0.05 -0.08 0.29 -0.17 -0.25 0.00 0.06 11 1 0.11 -0.03 -0.14 -0.18 -0.10 -0.31 0.27 0.02 0.01 12 1 -0.01 0.17 0.16 -0.09 -0.13 0.21 0.03 0.33 0.10 13 6 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.02 14 1 0.19 0.13 0.21 -0.02 -0.04 -0.02 -0.09 0.38 0.03 15 1 -0.18 -0.08 -0.24 0.02 0.00 -0.01 -0.23 0.05 0.32 16 1 0.14 0.30 -0.24 -0.04 -0.01 0.01 0.24 -0.12 0.01 17 7 -0.01 -0.04 0.03 0.05 0.00 0.02 0.01 -0.03 -0.04 34 35 36 A A A Frequencies -- 3087.8622 3088.0352 3088.1978 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7881 5.7887 5.7892 IR Inten -- 1.0627 1.0623 1.0618 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.00 0.00 0.01 2 1 0.00 0.00 0.00 -0.32 -0.12 0.35 0.06 0.02 -0.07 3 1 -0.01 0.00 0.00 0.46 -0.10 0.14 -0.08 0.02 -0.02 4 1 0.00 -0.01 0.00 -0.05 0.47 -0.12 0.01 -0.09 0.02 5 6 0.00 -0.03 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 6 1 0.25 0.08 -0.29 0.14 0.05 -0.16 0.14 0.05 -0.16 7 1 0.09 0.21 0.33 0.05 0.11 0.17 0.05 0.12 0.18 8 1 -0.38 0.06 -0.12 -0.21 0.03 -0.06 -0.20 0.03 -0.06 9 6 -0.02 -0.01 0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 10 1 -0.10 -0.24 -0.33 0.04 0.11 0.15 0.04 0.10 0.14 11 1 -0.05 0.40 -0.09 0.02 -0.20 0.04 0.02 -0.18 0.04 12 1 0.39 -0.08 0.14 -0.19 0.04 -0.07 -0.16 0.03 -0.06 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 -0.01 0.01 14 1 0.01 0.00 -0.01 0.05 0.02 -0.06 -0.30 -0.12 0.37 15 1 0.00 -0.03 0.01 0.01 -0.08 0.02 -0.03 0.48 -0.11 16 1 0.00 0.01 0.02 0.01 0.04 0.05 -0.09 -0.28 -0.40 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 -- 3096.4530 3189.0037 3189.1363 Red. masses -- 1.0325 1.1088 1.1089 Frc consts -- 5.8327 6.6440 6.6446 IR Inten -- 0.0001 0.0001 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.03 0.02 -0.02 -0.05 0.02 0.00 2 1 -0.19 -0.07 0.21 -0.23 -0.09 0.26 0.12 0.05 -0.14 3 1 0.27 -0.06 0.08 -0.20 0.05 -0.06 0.42 -0.09 0.12 4 1 -0.03 0.28 -0.07 0.02 -0.15 0.04 0.02 -0.25 0.07 5 6 0.00 0.02 -0.01 0.02 0.01 0.04 0.04 0.01 0.04 6 1 -0.18 -0.06 0.21 0.07 0.02 -0.06 0.01 0.00 0.00 7 1 -0.06 -0.15 -0.23 -0.07 -0.19 -0.29 -0.08 -0.22 -0.34 8 1 0.27 -0.05 0.08 -0.25 0.04 -0.07 -0.39 0.07 -0.12 9 6 -0.02 -0.01 0.02 -0.05 -0.02 -0.05 0.00 0.00 0.00 10 1 -0.07 -0.16 -0.23 0.11 0.29 0.41 -0.01 -0.03 -0.04 11 1 -0.03 0.28 -0.06 -0.01 0.03 -0.02 0.00 -0.01 0.00 12 1 0.27 -0.05 0.09 0.44 -0.09 0.15 -0.04 0.01 -0.01 13 6 0.02 0.00 0.01 -0.01 -0.01 0.03 0.00 -0.04 -0.04 14 1 -0.18 -0.07 0.21 0.16 0.06 -0.19 -0.11 -0.05 0.13 15 1 -0.02 0.28 -0.06 -0.01 0.10 -0.02 -0.02 0.29 -0.08 16 1 -0.06 -0.16 -0.23 -0.03 -0.09 -0.13 0.09 0.27 0.38 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 -- 3189.5171 3190.2529 3190.3803 Red. masses -- 1.1088 1.1100 1.1099 Frc consts -- 6.6462 6.6563 6.6562 IR Inten -- 0.0011 0.0019 0.0009 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 -0.04 0.00 0.01 0.01 -0.05 0.03 2 1 -0.19 -0.07 0.21 0.23 0.09 -0.26 0.14 0.05 -0.15 3 1 0.01 0.00 0.00 0.31 -0.07 0.09 -0.25 0.05 -0.07 4 1 0.03 -0.30 0.08 -0.01 0.03 -0.01 -0.05 0.46 -0.12 5 6 -0.05 0.00 0.04 0.03 0.00 0.00 -0.01 0.01 0.04 6 1 0.33 0.11 -0.38 -0.13 -0.04 0.15 0.21 0.07 -0.24 7 1 -0.05 -0.10 -0.15 0.00 -0.02 -0.03 -0.07 -0.16 -0.24 8 1 0.31 -0.05 0.10 -0.22 0.04 -0.07 0.03 0.00 0.02 9 6 0.03 -0.05 0.01 0.00 -0.05 -0.01 -0.02 0.01 -0.01 10 1 0.02 0.04 0.07 0.08 0.19 0.28 0.02 0.05 0.06 11 1 -0.05 0.44 -0.09 -0.05 0.40 -0.09 0.02 -0.16 0.03 12 1 -0.34 0.06 -0.12 -0.05 0.00 -0.02 0.23 -0.05 0.08 13 6 0.01 0.01 -0.02 0.01 0.06 0.01 0.02 0.02 -0.05 14 1 -0.11 -0.04 0.14 -0.07 -0.02 0.09 -0.30 -0.12 0.37 15 1 0.01 -0.11 0.02 0.03 -0.46 0.11 0.02 -0.27 0.05 16 1 0.01 0.04 0.05 -0.06 -0.20 -0.29 0.04 0.12 0.16 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 -- 3194.9227 3195.0803 3195.4409 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6683 6.6688 6.6704 IR Inten -- 0.7908 0.7946 0.7968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.06 0.00 0.01 0.00 -0.05 0.03 2 1 0.00 0.00 0.00 0.25 0.10 -0.29 0.19 0.06 -0.20 3 1 0.10 -0.02 0.03 0.41 -0.09 0.12 -0.19 0.03 -0.05 4 1 0.01 -0.07 0.02 0.00 -0.05 0.01 -0.05 0.48 -0.12 5 6 -0.02 -0.01 -0.05 -0.05 0.00 0.02 0.00 0.00 0.01 6 1 -0.12 -0.04 0.13 0.28 0.09 -0.33 0.05 0.02 -0.05 7 1 0.10 0.26 0.39 -0.02 -0.03 -0.03 -0.02 -0.04 -0.06 8 1 0.28 -0.05 0.08 0.38 -0.07 0.12 -0.02 0.01 -0.01 9 6 -0.03 -0.03 -0.04 -0.02 0.02 -0.01 0.02 -0.05 0.00 10 1 0.11 0.27 0.38 0.01 0.03 0.04 0.04 0.09 0.13 11 1 -0.02 0.16 -0.04 0.02 -0.21 0.04 -0.05 0.42 -0.09 12 1 0.29 -0.06 0.10 0.26 -0.05 0.09 -0.24 0.04 -0.08 13 6 0.01 -0.03 -0.04 -0.01 0.00 0.04 -0.02 -0.05 0.02 14 1 -0.15 -0.06 0.19 0.20 0.08 -0.24 0.21 0.07 -0.25 15 1 -0.01 0.16 -0.04 -0.01 0.10 -0.02 -0.03 0.44 -0.10 16 1 0.08 0.24 0.34 -0.04 -0.12 -0.16 0.02 0.06 0.10 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 1 and mass 1.00783 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 6 and mass 12.00000 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 -- 390.78903 390.80289 390.82131 X 0.99627 -0.08154 0.02839 Y 0.08198 0.99652 -0.01476 Z -0.02709 0.01703 0.99949 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22164 0.22163 0.22162 Rotational constants (GHZ): 4.61820 4.61803 4.61782 Zero-point vibrational energy 430912.9 (Joules/Mol) 102.99066 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 264.94 413.15 417.38 418.37 519.60 (Kelvin) 519.92 655.15 655.62 656.24 1059.03 1352.42 1352.58 1353.35 1548.58 1549.37 1550.15 1702.91 1703.44 1877.93 1878.10 1878.92 2092.10 2093.86 2094.01 2138.16 2139.22 2139.88 2160.38 2160.86 2175.07 2203.51 2203.77 2204.39 4442.74 4442.99 4443.22 4455.10 4588.26 4588.45 4589.00 4590.06 4590.24 4596.78 4597.00 4597.52 Zero-point correction= 0.164126 (Hartree/Particle) Thermal correction to Energy= 0.170770 Thermal correction to Enthalpy= 0.171714 Thermal correction to Gibbs Free Energy= 0.135201 Sum of electronic and zero-point Energies= -214.017147 Sum of electronic and thermal Energies= -214.010503 Sum of electronic and thermal Enthalpies= -214.009559 Sum of electronic and thermal Free Energies= -214.046072 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.160 24.847 76.849 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.382 18.885 12.432 Vibration 1 0.631 1.861 2.286 Vibration 2 0.684 1.698 1.491 Vibration 3 0.686 1.692 1.473 Vibration 4 0.687 1.691 1.469 Vibration 5 0.735 1.552 1.117 Vibration 6 0.736 1.552 1.116 Vibration 7 0.814 1.349 0.780 Vibration 8 0.814 1.348 0.779 Vibration 9 0.814 1.347 0.778 Q Log10(Q) Ln(Q) Total Bot 0.648852D-62 -62.187854 -143.192826 Total V=0 0.201714D+14 13.304737 30.635289 Vib (Bot) 0.295941D-74 -74.528796 -171.608894 Vib (Bot) 1 0.108918D+01 0.037100 0.085425 Vib (Bot) 2 0.666992D+00 -0.175880 -0.404978 Vib (Bot) 3 0.659173D+00 -0.181000 -0.416769 Vib (Bot) 4 0.657364D+00 -0.182194 -0.419518 Vib (Bot) 5 0.507146D+00 -0.294867 -0.678956 Vib (Bot) 6 0.506765D+00 -0.295194 -0.679709 Vib (Bot) 7 0.374964D+00 -0.426011 -0.980927 Vib (Bot) 8 0.374590D+00 -0.426444 -0.981924 Vib (Bot) 9 0.374104D+00 -0.427007 -0.983221 Vib (V=0) 0.920016D+01 0.963795 2.219221 Vib (V=0) 1 0.169846D+01 0.230056 0.529723 Vib (V=0) 2 0.133359D+01 0.125023 0.287877 Vib (V=0) 3 0.132735D+01 0.122986 0.283185 Vib (V=0) 4 0.132591D+01 0.122514 0.282099 Vib (V=0) 5 0.121218D+01 0.083566 0.192418 Vib (V=0) 6 0.121191D+01 0.083469 0.192194 Vib (V=0) 7 0.112498D+01 0.051144 0.117764 Vib (V=0) 8 0.112475D+01 0.051058 0.117564 Vib (V=0) 9 0.112446D+01 0.050945 0.117306 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874552D+05 4.941786 11.378882 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000901 -0.000055850 -0.000115833 2 1 -0.000014346 0.000028015 0.000019896 3 1 -0.000006258 -0.000020973 0.000012906 4 1 0.000009347 0.000003782 0.000002803 5 6 -0.000032579 0.000081359 -0.000031955 6 1 -0.000021863 -0.000028925 0.000009798 7 1 0.000020683 0.000020042 -0.000023758 8 1 0.000003445 -0.000018557 0.000023072 9 6 -0.000031692 -0.000043084 -0.000041186 10 1 0.000015953 0.000000298 0.000050417 11 1 0.000011098 -0.000016203 0.000058038 12 1 0.000020708 0.000009699 -0.000002615 13 6 -0.000053978 0.000006941 0.000033798 14 1 0.000018153 0.000010837 -0.000025844 15 1 -0.000022610 -0.000053911 0.000012307 16 1 0.000004947 -0.000000744 0.000016717 17 7 0.000079894 0.000077275 0.000001439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115833 RMS 0.000035469 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 --- 0.00129 0.00334 0.00341 0.00342 0.01072 Eigenvalues --- 0.01074 0.01709 0.01711 0.01716 0.05296 Eigenvalues --- 0.06370 0.06377 0.06382 0.06862 0.06864 Eigenvalues --- 0.06872 0.07899 0.07905 0.10811 0.10817 Eigenvalues --- 0.10822 0.11204 0.11207 0.11214 0.13242 Eigenvalues --- 0.13249 0.19566 0.19576 0.19584 0.23932 Eigenvalues --- 0.42156 0.42161 0.42174 0.61878 0.67060 Eigenvalues --- 0.67075 0.67138 0.77901 0.77931 0.77940 Eigenvalues --- 0.90608 0.90617 0.90669 0.94126 0.94130 Angle between quadratic step and forces= 72.87 degrees. Linear search not attempted -- first point. TrRot= 0.000020 0.000007 0.000008 0.000010 0.000002 0.000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.59616 0.00000 0.00000 0.00003 0.00008 0.59623 Y1 -1.57656 -0.00006 0.00000 0.00009 0.00011 -1.57645 Z1 -2.30074 -0.00012 0.00000 -0.00030 -0.00029 -2.30103 X2 -0.72210 -0.00001 0.00000 0.00040 0.00044 -0.72166 Y2 -1.08555 0.00003 0.00000 0.00172 0.00171 -1.08383 Z2 -3.80576 0.00002 0.00000 -0.00006 -0.00005 -3.80581 X3 2.52793 -0.00001 0.00000 0.00043 0.00047 2.52840 Y3 -1.18156 -0.00002 0.00000 -0.00102 -0.00096 -1.18252 Z3 -2.89759 0.00001 0.00000 0.00039 0.00039 -2.89720 X4 0.40087 0.00001 0.00000 -0.00116 -0.00107 0.39980 Y4 -3.56863 0.00000 0.00000 0.00012 0.00014 -3.56849 Z4 -1.81348 0.00000 0.00000 -0.00071 -0.00071 -1.81419 X5 0.26582 -0.00003 0.00000 -0.00035 -0.00039 0.26543 Y5 2.76499 0.00008 0.00000 0.00021 0.00022 2.76521 Z5 -0.64717 -0.00003 0.00000 -0.00038 -0.00037 -0.64753 X6 -1.04860 -0.00002 0.00000 -0.00092 -0.00097 -1.04957 Y6 3.22485 -0.00003 0.00000 -0.00102 -0.00104 3.22381 Z6 -2.16538 0.00001 0.00000 -0.00023 -0.00022 -2.16559 X7 -0.16816 0.00002 0.00000 -0.00005 -0.00011 -0.16828 Y7 3.88628 0.00002 0.00000 0.00095 0.00096 3.88723 Z7 1.02572 -0.00002 0.00000 -0.00084 -0.00083 1.02489 X8 2.20076 0.00000 0.00000 -0.00041 -0.00046 2.20030 Y8 3.12502 -0.00002 0.00000 0.00006 0.00011 3.12513 Z8 -1.25580 0.00002 0.00000 -0.00061 -0.00061 -1.25641 X9 1.81072 -0.00003 0.00000 0.00018 0.00022 1.81093 Y9 -0.66277 -0.00004 0.00000 0.00002 0.00006 -0.66271 Z9 2.10171 -0.00004 0.00000 0.00042 0.00043 2.10214 X10 1.36563 0.00002 0.00000 0.00122 0.00123 1.36686 Y10 0.48605 0.00000 0.00000 0.00092 0.00095 0.48701 Z10 3.75273 0.00005 0.00000 0.00023 0.00024 3.75297 X11 1.60265 0.00001 0.00000 -0.00058 -0.00051 1.60214 Y11 -2.66153 -0.00002 0.00000 0.00039 0.00043 -2.66110 Z11 2.55496 0.00006 0.00000 0.00211 0.00211 2.55707 X12 3.73402 0.00002 0.00000 0.00039 0.00041 3.73443 Y12 -0.27834 0.00001 0.00000 -0.00111 -0.00102 -0.27936 Z12 1.47161 0.00000 0.00000 0.00014 0.00014 1.47176 X13 -2.67260 -0.00005 0.00000 0.00000 0.00003 -2.67257 Y13 -0.52563 0.00001 0.00000 -0.00034 -0.00039 -0.52601 Z13 0.84630 0.00003 0.00000 0.00004 0.00005 0.84635 X14 -3.96397 0.00002 0.00000 0.00052 0.00054 -3.96343 Y14 -0.04434 0.00001 0.00000 0.00147 0.00139 -0.04295 Z14 -0.68494 -0.00003 0.00000 0.00013 0.00015 -0.68479 X15 -2.84380 -0.00002 0.00000 -0.00062 -0.00055 -2.84434 Y15 -2.52505 -0.00005 0.00000 -0.00089 -0.00095 -2.52600 Z15 1.31168 0.00001 0.00000 -0.00189 -0.00188 1.30980 X16 -3.08542 0.00000 0.00000 0.00028 0.00029 -3.08513 Y16 0.62327 0.00000 0.00000 -0.00177 -0.00183 0.62143 Z16 2.50568 0.00002 0.00000 0.00113 0.00114 2.50682 X17 -0.00005 0.00008 0.00000 0.00033 0.00035 0.00030 Y17 -0.00010 0.00008 0.00000 0.00010 0.00011 0.00001 Z17 -0.00002 0.00000 0.00000 0.00027 0.00028 0.00027 Item Value Threshold Converged? 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THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 2 minutes 13.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 15:33:44 2013.