Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4772. 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 09-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3 )4\acc_N(CH3)4_FREQ_1.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0. 0. 0. C 0.8714 0.8714 0.8714 H 1.4963 1.4963 0.2329 H 1.4963 0.2329 1.4963 H 0.2329 1.4963 1.4963 C -0.8714 -0.8714 0.8714 H -0.2329 -1.4963 1.4963 H -1.4963 -0.2329 1.4963 H -1.4963 -1.4963 0.2329 C -0.8714 0.8714 -0.8714 H -0.2329 1.4963 -1.4963 H -1.4963 1.4963 -0.2329 H -1.4963 0.2329 -1.4963 C 0.8714 -0.8714 -0.8714 H 1.4963 -0.2329 -1.4963 H 1.4963 -1.4963 -0.2329 H 0.2329 -1.4963 -1.4963 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 0.000000 0.000000 0.000000 2 6 0 0.871400 0.871400 0.871400 3 1 0 1.496300 1.496300 0.232900 4 1 0 1.496300 0.232900 1.496300 5 1 0 0.232900 1.496300 1.496300 6 6 0 -0.871400 -0.871400 0.871400 7 1 0 -0.232900 -1.496300 1.496300 8 1 0 -1.496300 -0.232900 1.496300 9 1 0 -1.496300 -1.496300 0.232900 10 6 0 -0.871400 0.871400 -0.871400 11 1 0 -0.232900 1.496300 -1.496300 12 1 0 -1.496300 1.496300 -0.232900 13 1 0 -1.496300 0.232900 -1.496300 14 6 0 0.871400 -0.871400 -0.871400 15 1 0 1.496300 -0.232900 -1.496300 16 1 0 1.496300 -1.496300 -0.232900 17 1 0 0.232900 -1.496300 -1.496300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509309 0.000000 3 H 2.128866 1.090267 0.000000 4 H 2.128866 1.090267 1.786717 0.000000 5 H 2.128866 1.090267 1.786717 1.786717 0.000000 6 C 1.509309 2.464691 3.408766 2.686258 2.686258 7 H 2.128866 2.686258 3.679941 2.445458 3.028634 8 H 2.128866 2.686258 3.679941 3.028634 2.445458 9 H 2.128866 3.408766 4.232176 3.679941 3.679941 10 C 1.509309 2.464691 2.686258 3.408766 2.686258 11 H 2.128866 2.686258 2.445458 3.679941 3.028634 12 H 2.128866 2.686258 3.028634 3.679941 2.445458 13 H 2.128866 3.408766 3.679941 4.232176 3.679941 14 C 1.509309 2.464691 2.686258 2.686258 3.408766 15 H 2.128866 2.686258 2.445458 3.028634 3.679941 16 H 2.128866 2.686258 3.028634 2.445458 3.679941 17 H 2.128866 3.408766 3.679941 3.679941 4.232176 6 7 8 9 10 6 C 0.000000 7 H 1.090267 0.000000 8 H 1.090267 1.786717 0.000000 9 H 1.090267 1.786717 1.786717 0.000000 10 C 2.464691 3.408766 2.686258 2.686258 0.000000 11 H 3.408766 4.232176 3.679941 3.679941 1.090267 12 H 2.686258 3.679941 2.445458 3.028634 1.090267 13 H 2.686258 3.679941 3.028634 2.445458 1.090267 14 C 2.464691 2.686258 3.408766 2.686258 2.464691 15 H 3.408766 3.679941 4.232176 3.679941 2.686258 16 H 2.686258 2.445458 3.679941 3.028634 3.408766 17 H 2.686258 3.028634 3.679941 2.445458 2.686258 11 12 13 14 15 11 H 0.000000 12 H 1.786717 0.000000 13 H 1.786717 1.786717 0.000000 14 C 2.686258 3.408766 2.686258 0.000000 15 H 2.445458 3.679941 3.028634 1.090267 0.000000 16 H 3.679941 4.232176 3.679941 1.090267 1.786717 17 H 3.028634 3.679941 2.445458 1.090267 1.786717 16 17 16 H 0.000000 17 H 1.786717 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.871400 0.871400 0.871400 3 1 0 1.496300 1.496300 0.232900 4 1 0 1.496300 0.232900 1.496300 5 1 0 0.232900 1.496300 1.496300 6 6 0 -0.871400 -0.871400 0.871400 7 1 0 -0.232900 -1.496300 1.496300 8 1 0 -1.496300 -0.232900 1.496300 9 1 0 -1.496300 -1.496300 0.232900 10 6 0 -0.871400 0.871400 -0.871400 11 1 0 -0.232900 1.496300 -1.496300 12 1 0 -1.496300 1.496300 -0.232900 13 1 0 -1.496300 0.232900 -1.496300 14 6 0 0.871400 -0.871400 -0.871400 15 1 0 1.496300 -0.232900 -1.496300 16 1 0 1.496300 -1.496300 -0.232900 17 1 0 0.232900 -1.496300 -1.496300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6180025 4.6180025 4.6180025 Standard basis: 6-31G(d,p) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0978895016 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+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= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 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. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778489. 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) = -214.181284101 A.U. after 12 cycles NFock= 12 Conv=0.78D-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 symmetry-blocked form, NReq=52710525. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.59D-02 3.15D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.91D-04 4.27D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.12D-06 6.38D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.76D-09 2.58D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.12D-11 1.08D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.51D-14 4.10D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64880 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19653 -0.92557 -0.92557 -0.92557 -0.80743 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69897 -0.62246 -0.62246 Alpha occ. eigenvalues -- -0.58032 -0.58032 -0.58032 -0.57935 -0.57935 Alpha occ. eigenvalues -- -0.57935 Alpha virt. eigenvalues -- -0.13303 -0.06859 -0.06665 -0.06665 -0.06665 Alpha virt. eigenvalues -- -0.02630 -0.02630 -0.02630 -0.01166 -0.01166 Alpha virt. eigenvalues -- -0.00426 -0.00426 -0.00426 0.03884 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29168 0.29168 0.29168 0.29682 Alpha virt. eigenvalues -- 0.29682 0.37136 0.44840 0.44840 0.44840 Alpha virt. eigenvalues -- 0.54823 0.54823 0.54823 0.62477 0.62477 Alpha virt. eigenvalues -- 0.62477 0.67852 0.67852 0.67852 0.67961 Alpha virt. eigenvalues -- 0.72999 0.73112 0.73112 0.73112 0.73819 Alpha virt. eigenvalues -- 0.73819 0.77908 0.77908 0.77908 1.03587 Alpha virt. eigenvalues -- 1.03587 1.27503 1.27503 1.27503 1.30292 Alpha virt. eigenvalues -- 1.30292 1.30292 1.58823 1.61891 1.61891 Alpha virt. eigenvalues -- 1.61891 1.63905 1.63905 1.69285 1.69285 Alpha virt. eigenvalues -- 1.69285 1.82217 1.82217 1.82217 1.83655 Alpha virt. eigenvalues -- 1.86845 1.86845 1.86845 1.90603 1.91303 Alpha virt. eigenvalues -- 1.91303 1.91303 1.92353 1.92353 2.10489 Alpha virt. eigenvalues -- 2.10489 2.10489 2.21818 2.21818 2.21818 Alpha virt. eigenvalues -- 2.40718 2.40718 2.44135 2.44135 2.44135 Alpha virt. eigenvalues -- 2.47223 2.47825 2.47825 2.47825 2.66387 Alpha virt. eigenvalues -- 2.66387 2.66387 2.71257 2.71257 2.75265 Alpha virt. eigenvalues -- 2.75265 2.75265 2.95958 3.03736 3.03736 Alpha virt. eigenvalues -- 3.03736 3.20503 3.20503 3.20503 3.23310 Alpha virt. eigenvalues -- 3.23310 3.23310 3.32435 3.32435 3.96341 Alpha virt. eigenvalues -- 4.31137 4.33174 4.33174 4.33174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780467 0.240677 -0.028847 -0.028847 -0.028847 0.240677 2 C 0.240677 4.928792 0.390108 0.390108 0.390108 -0.045941 3 H -0.028847 0.390108 0.499915 -0.023031 -0.023031 0.003864 4 H -0.028847 0.390108 -0.023031 0.499915 -0.023031 -0.002993 5 H -0.028847 0.390108 -0.023031 -0.023031 0.499915 -0.002993 6 C 0.240677 -0.045941 0.003864 -0.002993 -0.002993 4.928792 7 H -0.028847 -0.002993 0.000010 0.003158 -0.000389 0.390108 8 H -0.028847 -0.002993 0.000010 -0.000389 0.003158 0.390108 9 H -0.028847 0.003864 -0.000192 0.000010 0.000010 0.390108 10 C 0.240677 -0.045941 -0.002993 0.003864 -0.002993 -0.045941 11 H -0.028847 -0.002993 0.003158 0.000010 -0.000389 0.003864 12 H -0.028847 -0.002993 -0.000389 0.000010 0.003158 -0.002993 13 H -0.028847 0.003864 0.000010 -0.000192 0.000010 -0.002993 14 C 0.240677 -0.045941 -0.002993 -0.002993 0.003864 -0.045941 15 H -0.028847 -0.002993 0.003158 -0.000389 0.000010 0.003864 16 H -0.028847 -0.002993 -0.000389 0.003158 0.000010 -0.002993 17 H -0.028847 0.003864 0.000010 0.000010 -0.000192 -0.002993 7 8 9 10 11 12 1 N -0.028847 -0.028847 -0.028847 0.240677 -0.028847 -0.028847 2 C -0.002993 -0.002993 0.003864 -0.045941 -0.002993 -0.002993 3 H 0.000010 0.000010 -0.000192 -0.002993 0.003158 -0.000389 4 H 0.003158 -0.000389 0.000010 0.003864 0.000010 0.000010 5 H -0.000389 0.003158 0.000010 -0.002993 -0.000389 0.003158 6 C 0.390108 0.390108 0.390108 -0.045941 0.003864 -0.002993 7 H 0.499915 -0.023031 -0.023031 0.003864 -0.000192 0.000010 8 H -0.023031 0.499915 -0.023031 -0.002993 0.000010 0.003158 9 H -0.023031 -0.023031 0.499915 -0.002993 0.000010 -0.000389 10 C 0.003864 -0.002993 -0.002993 4.928792 0.390108 0.390108 11 H -0.000192 0.000010 0.000010 0.390108 0.499915 -0.023031 12 H 0.000010 0.003158 -0.000389 0.390108 -0.023031 0.499915 13 H 0.000010 -0.000389 0.003158 0.390108 -0.023031 -0.023031 14 C -0.002993 0.003864 -0.002993 -0.045941 -0.002993 0.003864 15 H 0.000010 -0.000192 0.000010 -0.002993 0.003158 0.000010 16 H 0.003158 0.000010 -0.000389 0.003864 0.000010 -0.000192 17 H -0.000389 0.000010 0.003158 -0.002993 -0.000389 0.000010 13 14 15 16 17 1 N -0.028847 0.240677 -0.028847 -0.028847 -0.028847 2 C 0.003864 -0.045941 -0.002993 -0.002993 0.003864 3 H 0.000010 -0.002993 0.003158 -0.000389 0.000010 4 H -0.000192 -0.002993 -0.000389 0.003158 0.000010 5 H 0.000010 0.003864 0.000010 0.000010 -0.000192 6 C -0.002993 -0.045941 0.003864 -0.002993 -0.002993 7 H 0.000010 -0.002993 0.000010 0.003158 -0.000389 8 H -0.000389 0.003864 -0.000192 0.000010 0.000010 9 H 0.003158 -0.002993 0.000010 -0.000389 0.003158 10 C 0.390108 -0.045941 -0.002993 0.003864 -0.002993 11 H -0.023031 -0.002993 0.003158 0.000010 -0.000389 12 H -0.023031 0.003864 0.000010 -0.000192 0.000010 13 H 0.499915 -0.002993 -0.000389 0.000010 0.003158 14 C -0.002993 4.928792 0.390108 0.390108 0.390108 15 H -0.000389 0.390108 0.499915 -0.023031 -0.023031 16 H 0.000010 0.390108 -0.023031 0.499915 -0.023031 17 H 0.003158 0.390108 -0.023031 -0.023031 0.499915 Mulliken charges: 1 1 N -0.397017 2 C -0.195606 3 H 0.181620 4 H 0.181620 5 H 0.181620 6 C -0.195606 7 H 0.181620 8 H 0.181620 9 H 0.181620 10 C -0.195606 11 H 0.181620 12 H 0.181620 13 H 0.181620 14 C -0.195606 15 H 0.181620 16 H 0.181620 17 H 0.181620 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397017 2 C 0.349254 6 C 0.349254 10 C 0.349254 14 C 0.349254 APT charges: 1 1 N -0.362848 2 C 0.190877 3 H 0.049945 4 H 0.049945 5 H 0.049945 6 C 0.190877 7 H 0.049945 8 H 0.049945 9 H 0.049945 10 C 0.190877 11 H 0.049945 12 H 0.049945 13 H 0.049945 14 C 0.190877 15 H 0.049945 16 H 0.049945 17 H 0.049945 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.362848 2 C 0.340712 6 C 0.340712 10 C 0.340712 14 C 0.340712 Electronic spatial extent (au): = 447.0831 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8394 YY= -25.8394 ZZ= -25.8394 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.9818 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0854 YYYY= -181.0854 ZZZZ= -181.0854 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9818 XXZZ= -53.9818 YYZZ= -53.9818 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130978895016D+02 E-N=-9.116554188879D+02 KE= 2.120112398567D+02 Symmetry A KE= 8.621728405077D+01 Symmetry B1 KE= 4.193131860197D+01 Symmetry B2 KE= 4.193131860197D+01 Symmetry B3 KE= 4.193131860197D+01 Exact polarizability: 47.616 0.000 47.616 0.000 0.000 47.616 Approx polarizability: 63.544 0.000 63.544 0.000 0.000 63.544 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0004 -0.0001 0.0002 22.3897 22.3897 22.3897 Low frequencies --- 190.8400 294.1556 294.1556 Diagonal vibrational polarizability: 1.3975583 1.3975583 1.3975583 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 A2 T1 T1 Frequencies -- 190.8400 294.1528 294.1528 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0216 0.0527 0.0527 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 0.02 -0.01 3 1 0.20 -0.20 0.00 0.10 -0.10 -0.04 -0.28 0.29 -0.01 4 1 -0.20 0.00 0.20 -0.07 0.01 0.07 0.27 0.03 -0.27 5 1 0.00 0.20 -0.20 0.03 0.11 -0.12 -0.01 -0.25 0.26 6 6 0.00 0.00 0.00 0.02 0.01 0.02 -0.01 0.02 0.01 7 1 0.00 -0.20 -0.20 0.03 0.11 0.12 -0.01 -0.25 -0.26 8 1 0.20 0.00 0.20 -0.07 0.01 -0.07 0.27 0.03 0.27 9 1 -0.20 0.20 0.00 0.10 -0.10 0.04 -0.28 0.29 0.01 10 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.01 -0.02 -0.02 11 1 0.00 0.20 0.20 -0.03 0.27 0.27 0.01 0.07 0.07 12 1 -0.20 -0.20 0.00 -0.29 -0.28 0.01 -0.10 -0.10 -0.04 13 1 0.20 0.00 -0.20 0.26 -0.01 -0.26 0.11 -0.03 -0.12 14 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.01 -0.02 0.02 15 1 -0.20 0.00 -0.20 0.25 -0.01 0.26 0.11 -0.03 0.12 16 1 0.20 0.20 0.00 -0.29 -0.28 -0.01 -0.10 -0.10 0.04 17 1 0.00 -0.20 0.20 -0.03 0.27 -0.27 0.01 0.07 -0.07 4 5 6 T1 E E Frequencies -- 294.1528 362.0630 362.0630 Red. masses -- 1.0331 2.3485 2.3485 Frc consts -- 0.0527 0.1814 0.1814 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 -0.02 0.00 -0.12 0.12 0.00 -0.07 -0.07 0.14 3 1 -0.18 0.18 0.00 -0.17 0.17 0.00 0.01 0.01 0.30 4 1 0.22 -0.03 -0.21 -0.08 0.26 0.09 -0.15 -0.15 0.14 5 1 0.03 -0.22 0.21 -0.26 0.08 -0.09 -0.15 -0.15 0.14 6 6 -0.02 0.02 0.00 0.12 -0.12 0.00 0.07 0.07 0.14 7 1 -0.03 0.21 0.21 0.26 -0.08 -0.09 0.15 0.15 0.14 8 1 -0.21 0.03 -0.21 0.08 -0.26 0.09 0.15 0.15 0.14 9 1 0.18 -0.18 0.00 0.17 -0.17 0.00 -0.01 -0.01 0.30 10 6 0.02 0.02 0.00 0.12 0.12 0.00 0.07 -0.07 -0.14 11 1 0.03 0.21 0.21 0.26 0.08 0.09 0.15 -0.15 -0.14 12 1 -0.18 -0.18 0.00 0.17 0.17 0.00 -0.01 0.01 -0.30 13 1 0.21 0.03 -0.21 0.08 0.26 -0.09 0.15 -0.15 -0.14 14 6 -0.02 -0.02 0.00 -0.12 -0.12 0.00 -0.07 0.07 -0.14 15 1 -0.22 -0.03 -0.21 -0.08 -0.26 -0.09 -0.15 0.15 -0.14 16 1 0.18 0.18 0.00 -0.17 -0.17 0.00 0.01 -0.01 -0.30 17 1 -0.03 -0.22 0.21 -0.26 -0.08 0.09 -0.15 0.15 -0.14 7 8 9 T2 T2 T2 Frequencies -- 456.5211 456.5211 456.5211 Red. masses -- 2.3679 2.3679 2.3679 Frc consts -- 0.2908 0.2908 0.2908 IR Inten -- 0.2519 0.2519 0.2519 Atom AN X Y Z X Y Z X Y Z 1 7 -0.10 0.11 0.00 0.11 0.10 -0.02 0.02 0.02 0.15 2 6 0.09 -0.09 0.00 0.05 0.05 0.16 0.12 0.12 0.00 3 1 0.17 -0.17 0.01 0.12 0.13 0.31 0.03 0.03 -0.18 4 1 0.02 -0.30 -0.14 -0.05 -0.04 0.16 0.21 0.20 -0.01 5 1 0.30 -0.03 0.15 -0.05 -0.04 0.15 0.20 0.21 -0.01 6 6 0.09 -0.09 0.00 0.08 0.08 -0.15 -0.10 -0.10 -0.04 7 1 0.30 -0.03 -0.15 0.01 0.02 -0.15 -0.20 -0.21 -0.05 8 1 0.03 -0.30 0.14 0.02 0.02 -0.15 -0.21 -0.20 -0.05 9 1 0.17 -0.17 0.00 0.13 0.13 -0.25 0.01 0.01 -0.26 10 6 -0.07 0.06 -0.15 -0.11 -0.08 0.01 0.10 -0.12 -0.02 11 1 0.01 -0.01 -0.16 -0.32 0.01 -0.14 0.15 -0.21 -0.05 12 1 -0.13 0.13 -0.28 -0.17 -0.17 0.04 -0.02 -0.03 -0.22 13 1 0.01 -0.02 -0.15 -0.06 -0.27 0.15 0.21 -0.24 -0.01 14 6 -0.06 0.06 0.15 -0.07 -0.11 0.00 -0.12 0.10 -0.02 15 1 0.02 -0.02 0.15 0.00 -0.32 -0.14 -0.21 0.15 -0.05 16 1 -0.13 0.13 0.28 -0.16 -0.17 0.03 -0.03 -0.02 -0.22 17 1 0.01 -0.02 0.16 -0.27 -0.06 0.14 -0.24 0.21 -0.01 10 11 12 A1 T2 T2 Frequencies -- 736.1991 941.2254 941.2254 Red. masses -- 4.0028 2.6862 2.6862 Frc consts -- 1.2782 1.4021 1.4021 IR Inten -- 0.0000 21.7743 21.7743 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.07 0.07 0.21 -0.10 0.21 -0.04 2 6 -0.15 -0.15 -0.15 -0.13 -0.13 -0.10 -0.06 0.02 -0.04 3 1 -0.15 -0.15 -0.14 -0.19 -0.19 -0.21 0.13 -0.03 0.08 4 1 -0.15 -0.14 -0.15 0.00 0.01 -0.08 -0.20 -0.30 -0.23 5 1 -0.14 -0.15 -0.15 0.01 0.00 -0.08 0.18 0.05 0.18 6 6 0.15 0.15 -0.15 0.05 0.05 0.03 -0.09 -0.01 0.05 7 1 0.14 0.15 -0.15 -0.13 -0.16 0.01 0.21 0.08 -0.17 8 1 0.15 0.14 -0.15 -0.16 -0.13 0.01 -0.17 -0.27 0.25 9 1 0.15 0.15 -0.14 0.22 0.22 -0.31 0.06 -0.10 0.01 10 6 0.15 -0.15 0.15 -0.07 0.11 -0.04 0.12 -0.09 0.14 11 1 0.14 -0.15 0.15 -0.04 -0.02 -0.13 0.04 -0.12 0.03 12 1 0.15 -0.15 0.14 -0.24 0.17 -0.26 -0.03 -0.03 -0.06 13 1 0.15 -0.14 0.15 0.14 -0.18 0.06 0.20 -0.20 0.17 14 6 -0.15 0.15 0.15 0.11 -0.07 -0.04 0.09 -0.06 -0.13 15 1 -0.15 0.14 0.15 -0.02 -0.04 -0.13 0.23 -0.23 -0.16 16 1 -0.15 0.15 0.14 0.17 -0.24 -0.26 -0.10 0.04 0.15 17 1 -0.14 0.15 0.15 -0.18 0.14 0.06 0.06 -0.14 -0.02 13 14 15 T2 T1 T1 Frequencies -- 941.2254 1078.2275 1078.2275 Red. masses -- 2.6862 1.1941 1.1941 Frc consts -- 1.4021 0.8179 0.8179 IR Inten -- 21.7743 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.20 0.08 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.06 -0.10 0.02 -0.04 0.02 0.04 0.02 -0.06 3 1 0.09 0.15 0.21 -0.13 0.01 -0.08 0.20 0.24 0.31 4 1 -0.14 -0.06 0.01 0.13 0.20 0.15 -0.20 -0.11 0.04 5 1 -0.24 -0.24 -0.15 -0.11 -0.01 -0.15 -0.20 -0.24 -0.04 6 6 -0.11 -0.14 0.14 0.02 -0.04 -0.02 0.04 0.02 0.06 7 1 -0.18 -0.17 0.18 -0.11 -0.01 0.15 -0.20 -0.24 0.04 8 1 -0.07 0.01 0.02 0.13 0.20 -0.15 -0.20 -0.11 -0.04 9 1 -0.09 -0.03 0.02 -0.13 0.01 0.08 0.20 0.24 -0.31 10 6 0.04 0.03 -0.04 -0.02 0.04 0.06 -0.04 -0.02 0.02 11 1 -0.30 0.22 -0.21 0.11 -0.20 -0.04 0.20 -0.13 0.15 12 1 0.03 -0.18 0.15 -0.24 0.20 -0.31 0.01 0.13 -0.08 13 1 0.01 -0.13 0.17 0.24 -0.20 0.04 -0.01 0.11 -0.15 14 6 -0.04 0.11 0.07 -0.02 0.04 -0.06 -0.04 -0.02 -0.02 15 1 0.08 -0.20 -0.14 0.24 -0.20 -0.04 -0.01 0.11 0.15 16 1 -0.15 0.01 0.07 -0.24 0.20 0.31 0.01 0.13 0.08 17 1 -0.24 0.15 0.24 0.11 -0.20 0.04 0.20 -0.13 -0.15 16 17 18 T1 E E Frequencies -- 1078.2275 1184.8830 1184.8830 Red. masses -- 1.1941 1.3047 1.3047 Frc consts -- 0.8179 1.0792 1.0792 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 0.05 -0.05 0.00 -0.03 -0.03 0.07 -0.06 0.06 0.00 3 1 -0.11 0.11 0.00 -0.20 -0.20 -0.25 0.11 -0.11 0.00 4 1 0.11 0.23 0.22 0.19 0.12 0.00 -0.11 -0.21 -0.23 5 1 -0.23 -0.11 -0.22 0.12 0.19 0.00 0.21 0.11 0.23 6 6 -0.05 0.05 0.00 0.03 0.03 0.07 0.06 -0.06 0.00 7 1 0.23 0.11 -0.22 -0.12 -0.19 0.00 -0.21 -0.11 0.23 8 1 -0.11 -0.23 0.22 -0.19 -0.12 0.00 0.11 0.21 -0.23 9 1 0.11 -0.11 0.00 0.20 0.20 -0.25 -0.11 0.11 0.00 10 6 0.05 0.05 0.00 0.03 -0.03 -0.07 0.06 0.06 0.00 11 1 -0.23 0.11 -0.22 -0.12 0.19 0.00 -0.21 0.11 -0.23 12 1 -0.11 -0.11 0.00 0.20 -0.20 0.25 -0.11 -0.11 0.00 13 1 0.11 -0.23 0.22 -0.19 0.12 0.00 0.11 -0.21 0.23 14 6 -0.05 -0.05 0.00 -0.03 0.03 -0.07 -0.06 -0.06 0.00 15 1 -0.11 0.23 0.22 0.19 -0.12 0.00 -0.11 0.21 0.23 16 1 0.11 0.11 0.00 -0.20 0.20 0.25 0.11 0.11 0.00 17 1 0.23 -0.11 -0.22 0.12 -0.19 0.00 0.21 -0.11 -0.23 19 20 21 T2 T2 T2 Frequencies -- 1305.9703 1305.9703 1305.9703 Red. masses -- 2.0675 2.0675 2.0675 Frc consts -- 2.0777 2.0777 2.0777 IR Inten -- 1.0860 1.0860 1.0860 Atom AN X Y Z X Y Z X Y Z 1 7 0.16 -0.16 0.00 -0.09 -0.09 0.18 0.13 0.13 0.13 2 6 -0.08 0.08 0.00 0.04 0.04 -0.09 -0.04 -0.04 -0.04 3 1 0.21 -0.21 0.00 0.21 0.21 0.24 0.01 0.01 0.05 4 1 -0.08 -0.20 -0.28 -0.28 -0.12 0.07 0.01 0.05 0.01 5 1 0.20 0.08 0.28 -0.12 -0.28 0.08 0.05 0.01 0.01 6 6 -0.08 0.08 0.00 0.02 0.02 -0.07 -0.05 -0.05 -0.07 7 1 0.20 0.08 -0.28 -0.01 0.09 0.03 0.13 0.27 0.07 8 1 -0.08 -0.20 0.28 0.09 -0.01 0.03 0.27 0.13 0.07 9 1 0.21 -0.21 0.00 -0.08 -0.08 0.13 -0.19 -0.19 0.20 10 6 -0.06 0.06 0.02 0.05 0.03 -0.08 -0.06 -0.07 -0.05 11 1 0.11 -0.17 -0.04 -0.17 0.23 -0.11 0.13 0.07 0.27 12 1 -0.11 0.11 -0.10 0.02 -0.26 0.18 0.27 0.07 0.13 13 1 0.17 -0.11 -0.04 -0.14 -0.06 0.22 -0.19 0.21 -0.19 14 6 -0.06 0.06 -0.02 0.03 0.05 -0.08 -0.07 -0.06 -0.05 15 1 0.17 -0.11 0.04 0.23 -0.17 -0.11 0.07 0.13 0.27 16 1 -0.11 0.11 0.09 -0.26 0.02 0.18 0.07 0.27 0.13 17 1 0.11 -0.17 0.04 -0.06 -0.14 0.22 0.21 -0.19 -0.19 22 23 24 T2 T2 T2 Frequencies -- 1455.7962 1455.7962 1455.7962 Red. masses -- 1.1442 1.1442 1.1442 Frc consts -- 1.4287 1.4287 1.4287 IR Inten -- 5.4739 5.4739 5.4739 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.03 0.00 -0.03 -0.03 0.00 0.00 0.00 -0.04 2 6 0.00 0.00 0.00 -0.04 -0.04 -0.05 -0.03 -0.03 -0.03 3 1 0.02 -0.02 0.00 0.16 0.16 0.34 0.10 0.10 0.23 4 1 0.00 -0.01 -0.02 0.15 0.34 0.17 0.13 0.24 0.10 5 1 0.01 0.00 0.02 0.34 0.15 0.17 0.24 0.13 0.10 6 6 0.00 0.00 0.00 -0.04 -0.04 0.05 0.03 0.03 -0.03 7 1 0.01 0.00 -0.02 0.33 0.15 -0.17 -0.24 -0.13 0.10 8 1 0.00 -0.01 0.02 0.15 0.33 -0.17 -0.13 -0.24 0.10 9 1 0.02 -0.02 0.00 0.16 0.16 -0.34 -0.11 -0.11 0.23 10 6 0.04 -0.04 0.05 0.00 0.00 0.00 -0.03 0.03 -0.03 11 1 -0.33 0.15 -0.17 -0.01 0.00 -0.02 0.24 -0.13 0.10 12 1 -0.16 0.16 -0.34 -0.02 -0.02 0.00 0.11 -0.11 0.23 13 1 -0.15 0.33 -0.17 0.00 -0.01 0.02 0.13 -0.24 0.10 14 6 0.04 -0.04 -0.05 0.00 0.00 0.00 0.03 -0.03 -0.03 15 1 -0.15 0.33 0.17 0.00 -0.01 -0.02 -0.13 0.24 0.10 16 1 -0.16 0.16 0.34 -0.02 -0.02 0.00 -0.10 0.11 0.23 17 1 -0.33 0.15 0.17 -0.01 0.00 0.02 -0.24 0.13 0.10 25 26 27 T1 T1 T1 Frequencies -- 1487.5938 1487.5938 1487.5938 Red. masses -- 1.0437 1.0437 1.0437 Frc consts -- 1.3608 1.3608 1.3608 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 0.03 0.02 -0.01 -0.01 -0.02 0.02 0.00 3 1 0.03 0.13 0.20 -0.19 0.15 -0.05 0.26 -0.25 0.01 4 1 0.18 -0.13 -0.29 -0.18 -0.07 0.12 0.20 0.14 -0.08 5 1 -0.07 0.26 -0.32 0.12 0.07 0.03 -0.15 -0.18 0.06 6 6 -0.01 -0.02 -0.03 0.02 -0.01 0.01 0.02 -0.02 0.00 7 1 -0.08 0.25 0.31 0.13 0.08 -0.03 0.14 0.19 0.08 8 1 0.19 -0.12 0.29 -0.19 -0.08 -0.12 -0.18 -0.15 -0.06 9 1 0.05 0.12 -0.20 -0.20 0.16 0.05 -0.25 0.26 -0.01 10 6 0.01 0.02 0.01 -0.02 0.01 0.03 -0.02 -0.02 0.00 11 1 0.08 -0.19 -0.12 -0.13 -0.18 -0.29 -0.14 0.18 0.07 12 1 -0.16 -0.20 0.05 0.13 -0.03 0.20 0.25 0.25 0.00 13 1 -0.08 0.13 -0.03 0.26 0.07 -0.32 0.18 -0.14 -0.06 14 6 0.01 0.02 -0.01 -0.02 0.01 -0.03 0.02 0.02 0.00 15 1 -0.07 0.12 0.03 0.25 0.08 0.31 -0.19 0.15 -0.07 16 1 -0.15 -0.19 -0.05 0.12 -0.04 -0.20 -0.26 -0.26 0.00 17 1 0.07 -0.18 0.12 -0.12 -0.19 0.29 0.15 -0.19 0.07 28 29 30 E E A1 Frequencies -- 1502.3181 1502.3181 1512.1020 Red. masses -- 1.0342 1.0342 1.1772 Frc consts -- 1.3752 1.3752 1.5859 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 -0.02 0.00 -0.01 -0.01 0.02 0.04 0.04 0.04 3 1 -0.25 0.25 0.00 0.08 0.08 0.17 -0.11 -0.11 -0.24 4 1 -0.19 -0.15 0.06 0.18 -0.09 -0.26 -0.11 -0.24 -0.11 5 1 0.15 0.19 -0.06 -0.09 0.18 -0.26 -0.24 -0.11 -0.11 6 6 -0.02 0.02 0.00 0.01 0.01 0.02 -0.04 -0.04 0.04 7 1 -0.15 -0.19 -0.06 0.09 -0.18 -0.26 0.24 0.11 -0.11 8 1 0.19 0.15 0.06 -0.18 0.09 -0.26 0.11 0.24 -0.11 9 1 0.25 -0.25 0.00 -0.08 -0.08 0.17 0.11 0.11 -0.24 10 6 -0.02 -0.02 0.00 0.01 -0.01 -0.02 -0.04 0.04 -0.04 11 1 -0.15 0.19 0.06 0.09 0.18 0.26 0.24 -0.11 0.11 12 1 0.25 0.25 0.00 -0.08 0.08 -0.17 0.11 -0.11 0.24 13 1 0.19 -0.15 -0.06 -0.18 -0.09 0.26 0.11 -0.24 0.11 14 6 0.02 0.02 0.00 -0.01 0.01 -0.02 0.04 -0.04 -0.04 15 1 -0.19 0.15 -0.06 0.18 0.09 0.26 -0.11 0.24 0.11 16 1 -0.25 -0.25 0.00 0.08 -0.08 -0.17 -0.11 0.11 0.24 17 1 0.15 -0.19 0.06 -0.09 -0.18 0.26 -0.24 0.11 0.11 31 32 33 T2 T2 T2 Frequencies -- 1532.4855 1532.4855 1532.4855 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4641 1.4641 1.4641 IR Inten -- 53.3941 53.3941 53.3941 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.03 -0.04 0.04 -0.04 0.00 0.03 0.03 0.04 2 6 0.01 0.01 -0.02 0.02 -0.02 0.00 -0.01 -0.01 0.00 3 1 -0.11 -0.11 -0.23 -0.29 0.29 0.00 0.01 0.01 0.03 4 1 -0.20 0.11 0.30 -0.24 -0.20 0.05 0.02 -0.02 -0.05 5 1 0.11 -0.20 0.30 0.20 0.24 -0.05 -0.02 0.02 -0.05 6 6 -0.01 -0.01 0.00 0.02 -0.02 0.00 0.01 0.01 0.02 7 1 -0.03 0.03 0.07 0.20 0.24 0.05 0.11 -0.20 -0.30 8 1 0.03 -0.03 0.07 -0.24 -0.20 -0.05 -0.20 0.11 -0.30 9 1 0.02 0.01 -0.04 -0.29 0.29 0.00 -0.11 -0.11 0.23 10 6 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 0.01 11 1 0.21 -0.05 0.15 0.06 0.12 0.17 0.08 -0.28 -0.21 12 1 -0.26 -0.14 -0.13 -0.07 0.07 -0.14 -0.15 -0.27 0.13 13 1 -0.28 0.07 0.22 -0.12 -0.06 0.17 -0.06 0.21 -0.14 14 6 0.00 0.02 -0.01 0.00 0.00 0.01 0.02 0.00 0.01 15 1 -0.05 0.21 0.15 -0.12 -0.06 -0.17 -0.28 0.08 -0.21 16 1 -0.14 -0.26 -0.13 -0.07 0.07 0.14 -0.27 -0.15 0.13 17 1 0.07 -0.28 0.22 0.06 0.12 -0.17 0.21 -0.06 -0.14 34 35 36 T2 T2 T2 Frequencies -- 3086.6014 3086.6014 3086.6014 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7831 5.7831 5.7831 IR Inten -- 1.0678 1.0678 1.0678 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 0.02 0.02 0.01 0.01 0.01 3 1 0.01 0.01 -0.01 -0.23 -0.23 0.24 -0.17 -0.17 0.18 4 1 0.00 0.00 0.00 -0.23 0.25 -0.23 -0.16 0.17 -0.16 5 1 -0.01 0.01 0.01 0.25 -0.23 -0.23 0.17 -0.16 -0.16 6 6 0.00 0.00 0.00 0.02 0.02 -0.02 -0.01 -0.01 0.01 7 1 -0.01 0.01 -0.01 0.25 -0.23 0.23 -0.17 0.16 -0.16 8 1 0.00 0.00 0.00 -0.23 0.25 0.23 0.16 -0.17 -0.16 9 1 0.01 0.01 0.01 -0.23 -0.23 -0.24 0.17 0.17 0.18 10 6 -0.02 0.02 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 11 1 -0.25 -0.23 0.23 0.00 0.00 0.00 0.17 0.16 -0.16 12 1 0.23 -0.23 -0.24 0.01 -0.01 -0.01 -0.17 0.17 0.18 13 1 0.23 0.25 0.23 0.01 0.01 0.01 -0.16 -0.17 -0.16 14 6 -0.02 0.02 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 15 1 0.23 0.25 -0.23 0.01 0.01 -0.01 0.16 0.17 -0.16 16 1 0.23 -0.23 0.24 0.01 -0.01 0.01 0.17 -0.17 0.18 17 1 -0.25 -0.23 -0.23 0.00 0.00 0.00 -0.17 -0.16 -0.16 37 38 39 A1 T1 T1 Frequencies -- 3094.8996 3187.7973 3187.7973 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8268 6.6385 6.6385 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.01 0.03 0.01 -0.04 0.01 -0.03 0.02 3 1 0.16 0.16 -0.17 -0.24 -0.25 0.26 0.15 0.14 -0.15 4 1 0.16 -0.17 0.16 0.06 -0.05 0.05 -0.20 0.21 -0.20 5 1 -0.17 0.16 0.16 -0.20 0.20 0.19 -0.06 0.05 0.06 6 6 0.01 0.01 -0.01 0.03 0.01 0.04 0.01 -0.03 -0.02 7 1 0.17 -0.16 0.16 -0.20 0.20 -0.19 -0.05 0.04 -0.05 8 1 -0.16 0.17 0.16 0.05 -0.05 -0.04 -0.19 0.20 0.19 9 1 -0.16 -0.16 -0.17 -0.24 -0.25 -0.26 0.15 0.14 0.15 10 6 0.01 -0.01 0.01 -0.03 -0.01 0.02 -0.01 0.03 0.04 11 1 0.17 0.16 -0.16 0.20 0.20 -0.19 0.05 0.05 -0.04 12 1 -0.16 0.16 0.17 0.14 -0.15 -0.15 0.25 -0.24 -0.26 13 1 -0.16 -0.17 -0.16 0.05 0.05 0.06 -0.20 -0.21 -0.19 14 6 -0.01 0.01 0.01 -0.03 -0.01 -0.02 -0.01 0.03 -0.04 15 1 0.16 0.17 -0.16 0.04 0.05 -0.05 -0.19 -0.20 0.19 16 1 0.16 -0.16 0.17 0.14 -0.15 0.15 0.25 -0.24 0.26 17 1 -0.17 -0.16 -0.16 0.20 0.19 0.19 0.06 0.06 0.05 40 41 42 T1 E E Frequencies -- 3187.7973 3188.6895 3188.6895 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6385 6.6502 6.6502 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 0.00 0.03 -0.03 0.00 0.02 0.02 -0.04 3 1 0.00 0.01 0.00 0.01 -0.01 0.00 -0.23 -0.23 0.24 4 1 0.19 -0.20 0.20 -0.20 0.21 -0.20 0.12 -0.12 0.11 5 1 0.21 -0.20 -0.20 -0.21 0.20 0.20 -0.12 0.12 0.11 6 6 0.03 -0.03 0.00 -0.03 0.03 0.00 -0.02 -0.02 -0.04 7 1 -0.21 0.20 -0.20 0.21 -0.20 0.20 0.12 -0.12 0.11 8 1 -0.20 0.21 0.21 0.20 -0.21 -0.20 -0.12 0.12 0.11 9 1 0.01 0.00 0.00 -0.01 0.01 0.00 0.23 0.23 0.24 10 6 -0.03 -0.03 0.00 -0.03 -0.03 0.00 -0.02 0.02 0.04 11 1 0.21 0.20 -0.20 0.21 0.20 -0.20 0.12 0.12 -0.11 12 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.23 -0.23 -0.24 13 1 0.19 0.20 0.20 0.20 0.21 0.20 -0.12 -0.12 -0.11 14 6 0.03 0.03 0.00 0.03 0.03 0.00 0.02 -0.02 0.04 15 1 -0.20 -0.21 0.21 -0.20 -0.21 0.20 0.12 0.12 -0.11 16 1 0.01 0.00 0.00 0.01 0.01 0.00 -0.23 0.23 -0.24 17 1 -0.21 -0.20 -0.20 -0.21 -0.20 -0.20 -0.12 -0.12 -0.11 43 44 45 T2 T2 T2 Frequencies -- 3193.5639 3193.5639 3193.5639 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6626 6.6626 6.6626 IR Inten -- 0.7962 0.7962 0.7962 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 0.00 -0.03 -0.03 0.04 -0.01 -0.02 -0.02 0.04 3 1 -0.15 -0.16 0.16 -0.07 -0.06 0.06 0.23 0.23 -0.24 4 1 -0.01 0.02 -0.02 0.25 -0.27 0.26 -0.12 0.12 -0.11 5 1 -0.17 0.16 0.16 0.21 -0.20 -0.20 0.13 -0.13 -0.12 6 6 0.03 0.00 0.03 -0.03 0.04 0.01 0.02 0.02 0.04 7 1 -0.17 0.16 -0.16 0.21 -0.20 0.21 -0.12 0.12 -0.11 8 1 -0.01 0.01 0.02 0.25 -0.27 -0.26 0.12 -0.12 -0.12 9 1 -0.16 -0.16 -0.17 -0.07 -0.05 -0.06 -0.23 -0.23 -0.24 10 6 0.04 0.03 -0.01 0.00 0.03 0.03 -0.02 0.02 0.04 11 1 -0.27 -0.25 0.26 -0.02 -0.01 0.02 0.13 0.13 -0.12 12 1 -0.05 0.06 0.06 0.16 -0.15 -0.16 0.23 -0.23 -0.24 13 1 -0.20 -0.21 -0.21 -0.16 -0.17 -0.16 -0.12 -0.12 -0.11 14 6 0.04 0.03 0.01 0.00 0.03 -0.03 0.02 -0.02 0.04 15 1 -0.20 -0.21 0.20 -0.16 -0.17 0.16 0.13 0.13 -0.12 16 1 -0.06 0.07 -0.07 0.16 -0.16 0.16 -0.23 0.23 -0.24 17 1 -0.27 -0.26 -0.26 -0.01 -0.01 -0.02 -0.12 -0.12 -0.11 ------------------- - 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 -- 390.80559 390.80559 390.80559 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22163 0.22163 0.22163 Rotational constants (GHZ): 4.61800 4.61800 4.61800 Zero-point vibrational energy 431072.8 (Joules/Mol) 103.02888 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 274.58 423.22 423.22 423.22 520.93 (Kelvin) 520.93 656.83 656.83 656.83 1059.22 1354.21 1354.21 1354.21 1551.33 1551.33 1551.33 1704.78 1704.78 1879.00 1879.00 1879.00 2094.56 2094.56 2094.56 2140.31 2140.31 2140.31 2161.50 2161.50 2175.57 2204.90 2204.90 2204.90 4440.93 4440.93 4440.93 4452.86 4586.52 4586.52 4586.52 4587.81 4587.81 4594.82 4594.82 4594.82 Zero-point correction= 0.164187 (Hartree/Particle) Thermal correction to Energy= 0.170796 Thermal correction to Enthalpy= 0.171741 Thermal correction to Gibbs Free Energy= 0.137653 Sum of electronic and zero-point Energies= -214.017097 Sum of electronic and thermal Energies= -214.010488 Sum of electronic and thermal Enthalpies= -214.009543 Sum of electronic and thermal Free Energies= -214.043631 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.176 24.790 71.743 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.399 18.828 12.264 Vibration 1 0.634 1.853 2.220 Vibration 2 0.689 1.685 1.450 Vibration 3 0.689 1.685 1.450 Vibration 4 0.689 1.685 1.450 Vibration 5 0.736 1.550 1.113 Vibration 6 0.736 1.550 1.113 Vibration 7 0.815 1.346 0.776 Vibration 8 0.815 1.346 0.776 Vibration 9 0.815 1.346 0.776 Q Log10(Q) Ln(Q) Total Bot 0.483156D-63 -63.315913 -145.790277 Total V=0 0.160211D+13 12.204694 28.102346 Vib (Bot) 0.264439D-74 -74.577675 -171.721443 Vib (Bot) 1 0.104841D+01 0.020532 0.047277 Vib (Bot) 2 0.648635D+00 -0.187999 -0.432884 Vib (Bot) 3 0.648635D+00 -0.187999 -0.432884 Vib (Bot) 4 0.648635D+00 -0.187999 -0.432884 Vib (Bot) 5 0.505543D+00 -0.296242 -0.682122 Vib (Bot) 6 0.505543D+00 -0.296242 -0.682122 Vib (Bot) 7 0.373644D+00 -0.427542 -0.984451 Vib (Bot) 8 0.373644D+00 -0.427542 -0.984451 Vib (Bot) 9 0.373644D+00 -0.427542 -0.984451 Vib (V=0) 0.876862D+01 0.942931 2.171180 Vib (V=0) 1 0.166154D+01 0.220510 0.507743 Vib (V=0) 2 0.131898D+01 0.120238 0.276859 Vib (V=0) 3 0.131898D+01 0.120238 0.276859 Vib (V=0) 4 0.131898D+01 0.120238 0.276859 Vib (V=0) 5 0.121104D+01 0.083157 0.191477 Vib (V=0) 6 0.121104D+01 0.083157 0.191477 Vib (V=0) 7 0.112419D+01 0.050839 0.117061 Vib (V=0) 8 0.112419D+01 0.050839 0.117061 Vib (V=0) 9 0.112419D+01 0.050839 0.117061 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728797D+04 3.862606 8.893980 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000070933 0.000070933 0.000070933 3 1 -0.000037829 -0.000037829 0.000042866 4 1 -0.000037829 0.000042866 -0.000037829 5 1 0.000042866 -0.000037829 -0.000037829 6 6 -0.000070933 -0.000070933 0.000070933 7 1 -0.000042866 0.000037829 -0.000037829 8 1 0.000037829 -0.000042866 -0.000037829 9 1 0.000037829 0.000037829 0.000042866 10 6 -0.000070933 0.000070933 -0.000070933 11 1 -0.000042866 -0.000037829 0.000037829 12 1 0.000037829 -0.000037829 -0.000042866 13 1 0.000037829 0.000042866 0.000037829 14 6 0.000070933 -0.000070933 -0.000070933 15 1 -0.000037829 -0.000042866 0.000037829 16 1 -0.000037829 0.000037829 -0.000042866 17 1 0.000042866 0.000037829 0.000037829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070933 RMS 0.000047851 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 --- 0.00139 0.00350 0.00350 0.00350 0.01079 Eigenvalues --- 0.01079 0.01719 0.01719 0.01719 0.05298 Eigenvalues --- 0.06390 0.06390 0.06390 0.06878 0.06878 Eigenvalues --- 0.06878 0.07912 0.07912 0.10826 0.10826 Eigenvalues --- 0.10826 0.11217 0.11217 0.11217 0.13251 Eigenvalues --- 0.13251 0.19581 0.19581 0.19581 0.23931 Eigenvalues --- 0.42159 0.42159 0.42159 0.61839 0.67094 Eigenvalues --- 0.67094 0.67094 0.77867 0.77867 0.77867 Eigenvalues --- 0.90593 0.90593 0.90593 0.94056 0.94056 Angle between quadratic step and forces= 42.17 degrees. ClnCor: largest displacement from symmetrization is 6.86D-12 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.64671 0.00007 0.00000 0.00013 0.00013 1.64684 Y2 1.64671 0.00007 0.00000 0.00013 0.00013 1.64684 Z2 1.64671 0.00007 0.00000 0.00013 0.00013 1.64684 X3 2.82760 -0.00004 0.00000 0.00000 0.00000 2.82760 Y3 2.82760 -0.00004 0.00000 0.00000 0.00000 2.82760 Z3 0.44012 0.00004 0.00000 0.00021 0.00021 0.44033 X4 2.82760 -0.00004 0.00000 0.00000 0.00000 2.82760 Y4 0.44012 0.00004 0.00000 0.00021 0.00021 0.44033 Z4 2.82760 -0.00004 0.00000 0.00000 0.00000 2.82760 X5 0.44012 0.00004 0.00000 0.00021 0.00021 0.44033 Y5 2.82760 -0.00004 0.00000 0.00000 0.00000 2.82760 Z5 2.82760 -0.00004 0.00000 0.00000 0.00000 2.82760 X6 -1.64671 -0.00007 0.00000 -0.00013 -0.00013 -1.64684 Y6 -1.64671 -0.00007 0.00000 -0.00013 -0.00013 -1.64684 Z6 1.64671 0.00007 0.00000 0.00013 0.00013 1.64684 X7 -0.44012 -0.00004 0.00000 -0.00021 -0.00021 -0.44033 Y7 -2.82760 0.00004 0.00000 0.00000 0.00000 -2.82760 Z7 2.82760 -0.00004 0.00000 0.00000 0.00000 2.82760 X8 -2.82760 0.00004 0.00000 0.00000 0.00000 -2.82760 Y8 -0.44012 -0.00004 0.00000 -0.00021 -0.00021 -0.44033 Z8 2.82760 -0.00004 0.00000 0.00000 0.00000 2.82760 X9 -2.82760 0.00004 0.00000 0.00000 0.00000 -2.82760 Y9 -2.82760 0.00004 0.00000 0.00000 0.00000 -2.82760 Z9 0.44012 0.00004 0.00000 0.00021 0.00021 0.44033 X10 -1.64671 -0.00007 0.00000 -0.00013 -0.00013 -1.64684 Y10 1.64671 0.00007 0.00000 0.00013 0.00013 1.64684 Z10 -1.64671 -0.00007 0.00000 -0.00013 -0.00013 -1.64684 X11 -0.44012 -0.00004 0.00000 -0.00021 -0.00021 -0.44033 Y11 2.82760 -0.00004 0.00000 0.00000 0.00000 2.82760 Z11 -2.82760 0.00004 0.00000 0.00000 0.00000 -2.82760 X12 -2.82760 0.00004 0.00000 0.00000 0.00000 -2.82760 Y12 2.82760 -0.00004 0.00000 0.00000 0.00000 2.82760 Z12 -0.44012 -0.00004 0.00000 -0.00021 -0.00021 -0.44033 X13 -2.82760 0.00004 0.00000 0.00000 0.00000 -2.82760 Y13 0.44012 0.00004 0.00000 0.00021 0.00021 0.44033 Z13 -2.82760 0.00004 0.00000 0.00000 0.00000 -2.82760 X14 1.64671 0.00007 0.00000 0.00013 0.00013 1.64684 Y14 -1.64671 -0.00007 0.00000 -0.00013 -0.00013 -1.64684 Z14 -1.64671 -0.00007 0.00000 -0.00013 -0.00013 -1.64684 X15 2.82760 -0.00004 0.00000 0.00000 0.00000 2.82760 Y15 -0.44012 -0.00004 0.00000 -0.00021 -0.00021 -0.44033 Z15 -2.82760 0.00004 0.00000 0.00000 0.00000 -2.82760 X16 2.82760 -0.00004 0.00000 0.00000 0.00000 2.82760 Y16 -2.82760 0.00004 0.00000 0.00000 0.00000 -2.82760 Z16 -0.44012 -0.00004 0.00000 -0.00021 -0.00021 -0.44033 X17 0.44012 0.00004 0.00000 0.00021 0.00021 0.44033 Y17 -2.82760 0.00004 0.00000 0.00000 0.00000 -2.82760 Z17 -2.82760 0.00004 0.00000 0.00000 0.00000 -2.82760 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000211 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-1.090298D-07 Optimization completed. -- Stationary point found. 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THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 10:23:36 2015.