Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87721/Gau-15469.inp" -scrdir="/home/scan-user-1/run/87721/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 15470. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 9-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6479209.cx1b/rwf --------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity temp=0.0001 --------------------------------------------------- 1/10=4,30=1,38=1,57=2,112=-100/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.8794 -0.44125 0.18035 C -0.56016 0.2116 0.49046 H -1.89037 -1.53216 0.22489 C 0.56016 -0.2116 -0.49046 H -0.67348 1.30353 0.47168 H -0.24323 -0.05503 1.50919 C 1.8794 0.44125 -0.18035 H 0.67348 -1.30353 -0.47168 H 0.24323 0.05503 -1.50919 H 1.89037 1.53216 -0.22489 C -2.99894 0.20336 -0.15029 H -3.92234 -0.32596 -0.37032 H -3.03639 1.28963 -0.20918 C 2.99894 -0.20336 0.15029 H 3.03639 -1.28963 0.20918 H 3.92234 0.32596 0.37032 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 -1.879395 -0.441253 0.180352 2 6 0 -0.560158 0.211595 0.490463 3 1 0 -1.890372 -1.532157 0.224885 4 6 0 0.560158 -0.211595 -0.490463 5 1 0 -0.673478 1.303530 0.471678 6 1 0 -0.243228 -0.055025 1.509192 7 6 0 1.879395 0.441253 -0.180352 8 1 0 0.673478 -1.303530 -0.471678 9 1 0 0.243228 0.055025 -1.509192 10 1 0 1.890372 1.532157 -0.224885 11 6 0 -2.998937 0.203356 -0.150293 12 1 0 -3.922335 -0.325957 -0.370321 13 1 0 -3.036390 1.289627 -0.209180 14 6 0 2.998937 -0.203356 0.150293 15 1 0 3.036390 -1.289627 0.209180 16 1 0 3.922335 0.325957 0.370321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504249 0.000000 3 H 1.091868 2.209224 0.000000 4 C 2.540503 1.548035 2.874144 0.000000 5 H 2.140882 1.097960 3.095619 2.177884 0.000000 6 H 2.142902 1.099700 2.558212 2.160686 1.762731 7 C 3.877812 2.540503 4.274308 1.504249 2.772332 8 H 2.772332 2.177884 2.666608 1.097960 3.082365 9 H 2.757966 2.160686 3.174653 1.099700 2.514550 10 H 4.274308 2.874144 4.887365 2.209224 2.666608 11 C 1.333500 2.521563 2.093246 3.599313 2.646694 12 H 2.118995 3.512000 2.436814 4.485561 3.730853 13 H 2.118093 2.789871 3.076400 3.907422 2.459088 14 C 4.884222 3.599313 5.067210 2.521563 3.982540 15 H 4.988538 3.907422 4.932753 2.789871 4.533926 16 H 5.855320 4.485561 6.104204 3.512000 4.699725 6 7 8 9 10 6 H 0.000000 7 C 2.757966 0.000000 8 H 2.514550 2.140882 0.000000 9 H 3.059312 2.142902 1.762731 0.000000 10 H 3.174653 1.091868 3.095619 2.558212 0.000000 11 C 3.227163 4.884222 3.982540 3.518557 5.067210 12 H 4.140266 5.855320 4.699725 4.335215 6.104204 13 H 3.544382 4.988538 4.533926 3.737669 4.932753 14 C 3.518557 1.333500 2.646694 3.227163 2.093246 15 H 3.737669 2.118093 2.459088 3.544382 3.076400 16 H 4.335215 2.118995 3.730853 4.140266 2.436814 11 12 13 14 15 11 C 0.000000 12 H 1.086853 0.000000 13 H 1.088510 1.849588 0.000000 14 C 6.019158 6.941907 6.227631 0.000000 15 H 6.227631 7.048995 6.611069 1.088510 0.000000 16 H 6.941907 7.906478 7.048995 1.086853 1.849588 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879395 -0.441253 0.180352 2 6 0 -0.560158 0.211595 0.490463 3 1 0 -1.890372 -1.532157 0.224885 4 6 0 0.560158 -0.211595 -0.490463 5 1 0 -0.673478 1.303530 0.471678 6 1 0 -0.243228 -0.055025 1.509192 7 6 0 1.879395 0.441253 -0.180352 8 1 0 0.673478 -1.303530 -0.471678 9 1 0 0.243228 0.055025 -1.509192 10 1 0 1.890372 1.532157 -0.224885 11 6 0 -2.998937 0.203356 -0.150293 12 1 0 -3.922335 -0.325957 -0.370321 13 1 0 -3.036390 1.289627 -0.209180 14 6 0 2.998937 -0.203356 0.150293 15 1 0 3.036390 -1.289627 0.209180 16 1 0 3.922335 0.325957 0.370321 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2729311 1.3349183 1.3145181 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4897128447 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029954. 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) = -234.611710274 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=27978248. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 7.65D+01 5.72D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.23D+01 8.83D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 8.03D-01 1.67D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.56D-03 1.14D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.19D-05 7.75D-04. 19 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.42D-08 2.89D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.32D-11 9.51D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D-13 4.73D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 160 with 27 vectors. Isotropic polarizability for W= 0.000000 63.29 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80864 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55581 -0.54729 -0.47487 -0.45811 -0.43914 Alpha occ. eigenvalues -- -0.40101 -0.39953 -0.38019 -0.35062 -0.33829 Alpha occ. eigenvalues -- -0.32899 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02741 0.10997 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15085 0.15797 0.18785 0.18827 Alpha virt. eigenvalues -- 0.19138 0.20591 0.24367 0.29684 0.31243 Alpha virt. eigenvalues -- 0.37519 0.37743 0.48794 0.51645 0.53033 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60562 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66975 0.67849 0.68782 0.70384 Alpha virt. eigenvalues -- 0.74650 0.76292 0.79365 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86693 0.87553 0.90042 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17505 1.18922 1.30467 1.30970 1.33675 Alpha virt. eigenvalues -- 1.37829 1.47346 1.48765 1.60921 1.62160 Alpha virt. eigenvalues -- 1.67716 1.71133 1.75446 1.85536 1.90207 Alpha virt. eigenvalues -- 1.91173 1.94124 1.98941 1.99922 2.01711 Alpha virt. eigenvalues -- 2.08913 2.13628 2.20151 2.23356 2.25381 Alpha virt. eigenvalues -- 2.34891 2.35741 2.41824 2.46362 2.51932 Alpha virt. eigenvalues -- 2.59883 2.61735 2.78451 2.78809 2.85130 Alpha virt. eigenvalues -- 2.93619 4.10564 4.12835 4.18610 4.32161 Alpha virt. eigenvalues -- 4.39384 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770417 0.388347 0.367100 -0.041052 -0.037954 -0.032377 2 C 0.388347 5.054543 -0.056895 0.351932 0.367804 0.363106 3 H 0.367100 -0.056895 0.610135 -0.002103 0.005401 -0.001956 4 C -0.041052 0.351932 -0.002103 5.054543 -0.038441 -0.044008 5 H -0.037954 0.367804 0.005401 -0.038441 0.597699 -0.035490 6 H -0.032377 0.363106 -0.001956 -0.044008 -0.035490 0.596262 7 C 0.003962 -0.041052 0.000030 0.388347 -0.002065 0.000501 8 H -0.002065 -0.038441 0.004039 0.367804 0.005351 -0.004591 9 H 0.000501 -0.044008 -0.000168 0.363106 -0.004591 0.006302 10 H 0.000030 -0.002103 0.000006 -0.056895 0.004039 -0.000168 11 C 0.684999 -0.032342 -0.047487 -0.001600 -0.006777 0.000821 12 H -0.024703 0.004903 -0.008198 -0.000103 0.000054 -0.000207 13 H -0.035270 -0.012414 0.006120 0.000191 0.007095 0.000154 14 C -0.000045 -0.001600 0.000000 -0.032342 0.000082 0.001654 15 H -0.000008 0.000191 0.000000 -0.012414 0.000020 0.000066 16 H 0.000002 -0.000103 0.000000 0.004903 0.000005 -0.000051 7 8 9 10 11 12 1 C 0.003962 -0.002065 0.000501 0.000030 0.684999 -0.024703 2 C -0.041052 -0.038441 -0.044008 -0.002103 -0.032342 0.004903 3 H 0.000030 0.004039 -0.000168 0.000006 -0.047487 -0.008198 4 C 0.388347 0.367804 0.363106 -0.056895 -0.001600 -0.000103 5 H -0.002065 0.005351 -0.004591 0.004039 -0.006777 0.000054 6 H 0.000501 -0.004591 0.006302 -0.000168 0.000821 -0.000207 7 C 4.770417 -0.037954 -0.032377 0.367100 -0.000045 0.000002 8 H -0.037954 0.597699 -0.035490 0.005401 0.000082 0.000005 9 H -0.032377 -0.035490 0.596262 -0.001956 0.001654 -0.000051 10 H 0.367100 0.005401 -0.001956 0.610135 0.000000 0.000000 11 C -0.000045 0.000082 0.001654 0.000000 5.007035 0.365381 12 H 0.000002 0.000005 -0.000051 0.000000 0.365381 0.568435 13 H -0.000008 0.000020 0.000066 0.000000 0.368715 -0.043775 14 C 0.684999 -0.006777 0.000821 -0.047487 -0.000001 0.000000 15 H -0.035270 0.007095 0.000154 0.006120 0.000000 0.000000 16 H -0.024703 0.000054 -0.000207 -0.008198 0.000000 0.000000 13 14 15 16 1 C -0.035270 -0.000045 -0.000008 0.000002 2 C -0.012414 -0.001600 0.000191 -0.000103 3 H 0.006120 0.000000 0.000000 0.000000 4 C 0.000191 -0.032342 -0.012414 0.004903 5 H 0.007095 0.000082 0.000020 0.000005 6 H 0.000154 0.001654 0.000066 -0.000051 7 C -0.000008 0.684999 -0.035270 -0.024703 8 H 0.000020 -0.006777 0.007095 0.000054 9 H 0.000066 0.000821 0.000154 -0.000207 10 H 0.000000 -0.047487 0.006120 -0.008198 11 C 0.368715 -0.000001 0.000000 0.000000 12 H -0.043775 0.000000 0.000000 0.000000 13 H 0.574901 0.000000 0.000000 0.000000 14 C 0.000000 5.007035 0.368715 0.365381 15 H 0.000000 0.368715 0.574901 -0.043775 16 H 0.000000 0.365381 -0.043775 0.568435 Mulliken charges: 1 1 C -0.041884 2 C -0.301869 3 H 0.123976 4 C -0.301869 5 H 0.137767 6 H 0.149984 7 C -0.041884 8 H 0.137767 9 H 0.149984 10 H 0.123976 11 C -0.340436 12 H 0.138257 13 H 0.134205 14 C -0.340436 15 H 0.134205 16 H 0.138257 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082092 2 C -0.014118 4 C -0.014118 7 C 0.082092 11 C -0.067974 14 C -0.067974 APT charges: 1 1 C 0.069915 2 C 0.103697 3 H -0.013613 4 C 0.103697 5 H -0.041167 6 H -0.043772 7 C 0.069915 8 H -0.041167 9 H -0.043772 10 H -0.013613 11 C -0.106841 12 H 0.013845 13 H 0.017935 14 C -0.106841 15 H 0.017935 16 H 0.013845 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056302 2 C 0.018758 4 C 0.018758 7 C 0.056302 11 C -0.075060 14 C -0.075060 Electronic spatial extent (au): = 926.1859 Charge= 0.0000 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= -38.3811 YY= -35.8011 ZZ= -40.5350 XY= 0.1556 XZ= 1.1423 YZ= -0.4361 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1420 YY= 2.4380 ZZ= -2.2959 XY= 0.1556 XZ= 1.1423 YZ= -0.4361 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= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.3642 YYYY= -100.4501 ZZZZ= -83.7784 XXXY= 8.2706 XXXZ= 27.3050 YYYX= -1.1991 YYYZ= -0.9434 ZZZX= -0.3401 ZZZY= -0.9038 XXYY= -187.0916 XXZZ= -215.8847 YYZZ= -33.4105 XXYZ= -0.1839 YYXZ= 0.4393 ZZXY= 0.0983 N-N= 2.114897128447D+02 E-N=-9.649461695720D+02 KE= 2.322232042002D+02 Symmetry AG KE= 1.176807782228D+02 Symmetry AU KE= 1.145424259775D+02 Exact polarizability: 93.182 -7.747 58.620 10.105 -2.595 38.074 Approx polarizability: 117.295 -18.344 87.044 17.270 -6.637 54.745 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 --- -9.6715 -0.0007 -0.0004 0.0007 2.3864 12.7107 Low frequencies --- 74.2269 80.9881 121.3621 Diagonal vibrational polarizability: 1.5819441 0.9489889 3.7883519 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 AU AU AG Frequencies -- 74.2269 80.9881 121.3554 Red. masses -- 2.7373 2.6601 2.4736 Frc consts -- 0.0089 0.0103 0.0215 IR Inten -- 0.0198 0.1172 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.10 0.05 0.00 0.05 0.03 -0.03 0.13 2 6 -0.04 0.02 0.13 -0.01 0.18 -0.06 0.06 -0.08 0.11 3 1 -0.07 0.01 0.31 0.19 0.01 0.17 -0.06 -0.02 0.29 4 6 -0.04 0.02 0.13 -0.01 0.18 -0.06 -0.06 0.08 -0.11 5 1 -0.04 0.01 0.11 -0.11 0.17 -0.16 0.06 -0.08 0.29 6 1 -0.05 0.03 0.14 0.05 0.30 -0.05 0.19 -0.25 0.02 7 6 -0.02 0.00 0.10 0.05 0.00 0.05 -0.03 0.03 -0.13 8 1 -0.04 0.01 0.11 -0.11 0.17 -0.16 -0.06 0.08 -0.29 9 1 -0.05 0.03 0.14 0.05 0.30 -0.05 -0.19 0.25 -0.02 10 1 -0.07 0.01 0.31 0.19 0.01 0.17 0.06 0.02 -0.29 11 6 0.06 -0.02 -0.22 -0.04 -0.18 0.02 0.13 0.01 -0.10 12 1 0.07 -0.03 -0.26 0.02 -0.32 0.11 0.11 0.06 -0.13 13 1 0.11 -0.03 -0.44 -0.18 -0.19 -0.11 0.23 0.01 -0.27 14 6 0.06 -0.02 -0.22 -0.04 -0.18 0.02 -0.13 -0.01 0.10 15 1 0.11 -0.03 -0.44 -0.18 -0.19 -0.11 -0.23 -0.01 0.27 16 1 0.07 -0.03 -0.26 0.02 -0.32 0.11 -0.11 -0.06 0.13 4 5 6 AU AG AG Frequencies -- 220.7257 348.8159 394.5603 Red. masses -- 1.7639 2.4931 1.9815 Frc consts -- 0.0506 0.1787 0.1817 IR Inten -- 0.1574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.10 0.17 0.01 -0.04 0.02 0.15 0.01 2 6 0.02 -0.04 -0.13 0.07 0.09 0.00 0.06 0.04 0.07 3 1 -0.17 0.00 0.41 0.30 0.00 -0.29 0.12 0.14 -0.10 4 6 0.02 -0.04 -0.13 -0.07 -0.09 0.00 -0.06 -0.04 -0.07 5 1 0.03 -0.04 -0.20 0.06 0.08 -0.16 0.23 0.06 0.23 6 1 0.10 0.04 -0.13 0.11 0.22 0.02 0.09 -0.17 0.01 7 6 -0.04 -0.01 0.10 -0.17 -0.01 0.04 -0.02 -0.15 -0.01 8 1 0.03 -0.04 -0.20 -0.06 -0.08 0.16 -0.23 -0.06 -0.23 9 1 0.10 0.04 -0.13 -0.11 -0.22 -0.02 -0.09 0.17 -0.01 10 1 -0.17 0.00 0.41 -0.30 0.00 0.29 -0.12 -0.14 0.10 11 6 0.01 0.05 0.03 0.16 0.00 0.02 -0.08 -0.05 -0.03 12 1 -0.08 0.12 0.26 0.21 0.00 -0.18 0.08 -0.30 -0.12 13 1 0.17 0.03 -0.27 0.11 0.01 0.28 -0.38 -0.06 0.01 14 6 0.01 0.05 0.03 -0.16 0.00 -0.02 0.08 0.05 0.03 15 1 0.17 0.03 -0.27 -0.11 -0.01 -0.28 0.38 0.06 -0.01 16 1 -0.08 0.12 0.26 -0.21 0.00 0.18 -0.08 0.30 0.12 7 8 9 AU AG AU Frequencies -- 462.2460 625.7531 669.5698 Red. masses -- 1.9605 1.5560 1.4848 Frc consts -- 0.2468 0.3590 0.3922 IR Inten -- 2.8954 0.0000 20.0063 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.08 0.03 -0.11 0.04 -0.02 -0.12 2 6 0.10 -0.06 0.01 0.03 -0.01 -0.04 -0.03 0.03 0.05 3 1 -0.04 0.13 0.09 0.03 0.05 0.23 -0.01 0.00 0.21 4 6 0.10 -0.06 0.01 -0.03 0.01 0.04 -0.03 0.03 0.05 5 1 0.30 -0.04 0.19 0.11 0.00 0.11 -0.06 0.03 0.19 6 1 0.06 -0.28 -0.03 -0.09 -0.19 -0.05 -0.18 -0.13 0.05 7 6 0.00 0.13 0.00 -0.08 -0.03 0.11 0.04 -0.02 -0.12 8 1 0.30 -0.04 0.19 -0.11 0.00 -0.11 -0.06 0.03 0.19 9 1 0.06 -0.28 -0.03 0.09 0.19 0.05 -0.18 -0.13 0.05 10 1 -0.04 0.13 0.09 -0.03 -0.05 -0.23 -0.01 0.00 0.21 11 6 -0.10 -0.03 -0.02 0.03 -0.01 0.03 0.01 -0.01 0.02 12 1 0.00 -0.26 0.11 -0.05 -0.05 0.49 -0.13 0.05 0.47 13 1 -0.33 -0.04 -0.18 0.06 -0.03 -0.31 0.14 -0.02 -0.28 14 6 -0.10 -0.03 -0.02 -0.03 0.01 -0.03 0.01 -0.01 0.02 15 1 -0.33 -0.04 -0.18 -0.06 0.03 0.31 0.14 -0.02 -0.28 16 1 0.00 -0.26 0.11 0.05 0.05 -0.49 -0.13 0.05 0.47 10 11 12 AU AU AG Frequencies -- 788.4090 938.1161 938.4667 Red. masses -- 1.2171 2.0043 1.3479 Frc consts -- 0.4457 1.0392 0.6994 IR Inten -- 4.0203 11.9163 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.04 -0.06 -0.06 -0.04 0.02 0.01 -0.02 2 6 0.04 -0.05 0.06 0.13 0.06 0.04 -0.01 -0.03 -0.02 3 1 -0.09 0.01 0.00 0.04 -0.06 0.02 -0.05 0.01 0.00 4 6 0.04 -0.05 0.06 0.13 0.06 0.04 0.01 0.03 0.02 5 1 0.04 -0.05 -0.46 0.17 0.07 0.04 -0.05 -0.03 -0.04 6 1 -0.16 0.40 0.24 0.15 0.08 0.04 -0.02 0.00 -0.01 7 6 0.01 0.01 -0.04 -0.06 -0.06 -0.04 -0.02 -0.01 0.02 8 1 0.04 -0.05 -0.46 0.17 0.07 0.04 0.05 0.03 0.04 9 1 -0.16 0.40 0.24 0.15 0.08 0.04 0.02 0.00 0.01 10 1 -0.09 0.01 0.00 0.04 -0.06 0.02 0.05 -0.01 0.00 11 6 -0.02 0.01 0.00 -0.11 -0.03 0.03 -0.01 0.02 0.11 12 1 0.00 -0.06 0.10 -0.24 0.33 -0.30 0.20 -0.11 -0.46 13 1 -0.10 0.01 -0.05 0.32 -0.02 -0.16 0.02 -0.01 -0.46 14 6 -0.02 0.01 0.00 -0.11 -0.03 0.03 0.01 -0.02 -0.11 15 1 -0.10 0.01 -0.05 0.32 -0.02 -0.16 -0.02 0.01 0.46 16 1 0.00 -0.06 0.10 -0.24 0.33 -0.30 -0.20 0.11 0.46 13 14 15 AU AG AG Frequencies -- 939.9815 941.4078 1002.1483 Red. masses -- 1.4224 1.4205 1.8529 Frc consts -- 0.7405 0.7417 1.0964 IR Inten -- 61.7352 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.02 0.02 0.03 -0.02 -0.05 -0.06 2 6 0.04 0.02 0.01 0.00 -0.10 -0.04 0.15 -0.02 0.08 3 1 0.02 -0.02 -0.01 -0.23 0.02 -0.07 -0.14 -0.05 -0.20 4 6 0.04 0.02 0.01 0.00 0.10 0.04 -0.15 0.02 -0.08 5 1 0.06 0.02 0.02 -0.19 -0.12 -0.18 0.03 -0.04 -0.22 6 1 0.07 0.02 0.00 0.04 0.11 0.00 0.38 0.31 0.09 7 6 -0.03 -0.02 0.03 -0.02 -0.02 -0.03 0.02 0.05 0.06 8 1 0.06 0.02 0.02 0.19 0.12 0.18 -0.03 0.04 0.22 9 1 0.07 0.02 0.00 -0.04 -0.11 0.00 -0.38 -0.31 -0.09 10 1 0.02 -0.02 -0.01 0.23 -0.02 0.07 0.14 0.05 0.20 11 6 -0.01 -0.02 -0.12 0.06 0.05 -0.02 -0.06 0.01 0.00 12 1 -0.22 0.14 0.42 0.21 -0.31 0.18 -0.14 0.08 0.15 13 1 -0.03 0.02 0.47 -0.38 0.03 0.06 0.02 0.00 -0.24 14 6 -0.01 -0.02 -0.12 -0.06 -0.05 0.02 0.06 -0.01 0.00 15 1 -0.03 0.02 0.47 0.38 -0.03 -0.06 -0.02 0.00 0.24 16 1 -0.22 0.14 0.42 -0.21 0.31 -0.18 0.14 -0.08 -0.15 16 17 18 AG AU AG Frequencies -- 1033.9237 1035.8630 1042.5957 Red. masses -- 2.4947 1.0877 1.3207 Frc consts -- 1.5712 0.6876 0.8458 IR Inten -- 0.0000 19.7134 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 -0.02 -0.01 0.05 -0.02 0.01 0.09 2 6 -0.15 0.06 0.20 0.01 0.00 0.01 0.00 -0.01 -0.07 3 1 0.04 0.00 -0.22 0.05 -0.04 -0.54 0.20 -0.02 -0.55 4 6 0.15 -0.06 -0.20 0.01 0.00 0.01 0.00 0.01 0.07 5 1 -0.34 0.04 0.11 -0.08 -0.01 0.03 0.05 0.00 0.06 6 1 -0.15 0.17 0.23 0.11 0.05 -0.01 -0.03 -0.09 -0.08 7 6 -0.02 -0.01 0.02 -0.02 -0.01 0.05 0.02 -0.01 -0.09 8 1 0.34 -0.04 -0.11 -0.08 -0.01 0.03 -0.05 0.00 -0.06 9 1 0.15 -0.17 -0.23 0.11 0.05 -0.01 0.03 0.09 0.08 10 1 -0.04 0.00 0.22 0.05 -0.04 -0.54 -0.20 0.02 0.55 11 6 0.03 0.02 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 12 1 0.03 -0.09 0.26 -0.03 -0.03 0.24 -0.05 0.02 0.18 13 1 -0.02 0.00 -0.27 0.02 -0.01 -0.34 0.10 -0.02 -0.27 14 6 -0.03 -0.02 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 15 1 0.02 0.00 0.27 0.02 -0.01 -0.34 -0.10 0.02 0.27 16 1 -0.03 0.09 -0.26 -0.03 -0.03 0.24 0.05 -0.02 -0.18 19 20 21 AU AG AU Frequencies -- 1068.0706 1203.2250 1250.6729 Red. masses -- 1.3462 2.0966 1.4150 Frc consts -- 0.9048 1.7884 1.3040 IR Inten -- 9.5870 0.0000 0.5913 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.04 0.06 0.13 0.01 0.06 0.08 -0.02 2 6 -0.06 -0.04 -0.02 -0.02 -0.15 0.02 -0.03 -0.07 0.03 3 1 0.40 0.07 -0.09 0.29 0.13 0.07 0.07 0.08 0.06 4 6 -0.06 -0.04 -0.02 0.02 0.15 -0.02 -0.03 -0.07 0.03 5 1 0.27 0.00 -0.13 -0.24 -0.17 -0.26 -0.42 -0.11 -0.03 6 1 -0.30 -0.06 0.05 -0.07 0.15 0.11 0.45 0.11 -0.08 7 6 0.02 0.07 0.04 -0.06 -0.13 -0.01 0.06 0.08 -0.02 8 1 0.27 0.00 -0.13 0.24 0.17 0.26 -0.42 -0.11 -0.03 9 1 -0.30 -0.06 0.05 0.07 -0.15 -0.11 0.45 0.11 -0.08 10 1 0.40 0.07 -0.09 -0.29 -0.13 -0.07 0.07 0.08 0.06 11 6 -0.01 -0.05 0.00 -0.05 -0.06 -0.01 -0.04 -0.03 -0.01 12 1 -0.13 0.17 0.00 -0.18 0.21 -0.06 -0.13 0.14 0.00 13 1 0.29 -0.04 -0.01 0.26 -0.03 0.07 0.14 -0.02 0.02 14 6 -0.01 -0.05 0.00 0.05 0.06 0.01 -0.04 -0.03 -0.01 15 1 0.29 -0.04 -0.01 -0.26 0.03 -0.07 0.14 -0.02 0.02 16 1 -0.13 0.17 0.00 0.18 -0.21 0.06 -0.13 0.14 0.00 22 23 24 AU AG AG Frequencies -- 1289.1778 1323.3387 1338.6700 Red. masses -- 1.2802 1.1082 1.2604 Frc consts -- 1.2536 1.1435 1.3308 IR Inten -- 6.4389 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.03 0.02 -0.01 -0.01 -0.02 -0.06 0.00 2 6 -0.08 0.01 0.04 -0.03 0.02 -0.03 0.01 -0.04 0.02 3 1 0.18 -0.03 0.07 0.26 -0.01 0.10 0.53 -0.07 0.13 4 6 -0.08 0.01 0.04 0.03 -0.02 0.03 -0.01 0.04 -0.02 5 1 0.45 0.05 -0.14 -0.35 -0.01 0.15 0.23 -0.02 -0.14 6 1 0.44 0.03 -0.11 0.45 -0.03 -0.20 -0.18 0.04 0.11 7 6 -0.02 -0.03 -0.03 -0.02 0.01 0.01 0.02 0.06 0.00 8 1 0.45 0.05 -0.14 0.35 0.01 -0.15 -0.23 0.02 0.14 9 1 0.44 0.03 -0.11 -0.45 0.03 0.20 0.18 -0.04 -0.11 10 1 0.18 -0.03 0.07 -0.26 0.01 -0.10 -0.53 0.07 -0.13 11 6 0.01 0.03 0.00 -0.02 0.03 -0.01 -0.01 0.07 -0.01 12 1 0.06 -0.08 0.07 -0.04 0.06 -0.01 0.03 -0.02 0.01 13 1 -0.07 0.02 -0.04 -0.14 0.03 -0.04 -0.25 0.06 -0.07 14 6 0.01 0.03 0.00 0.02 -0.03 0.01 0.01 -0.07 0.01 15 1 -0.07 0.02 -0.04 0.14 -0.03 0.04 0.25 -0.06 0.07 16 1 0.06 -0.08 0.07 0.04 -0.06 0.01 -0.03 0.02 -0.01 25 26 27 AU AG AG Frequencies -- 1342.6079 1384.5321 1473.7649 Red. masses -- 1.2415 1.4049 1.1814 Frc consts -- 1.3185 1.5867 1.5119 IR Inten -- 1.3935 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.01 0.01 -0.02 0.02 -0.07 0.01 -0.02 2 6 0.03 -0.02 -0.01 0.12 0.03 -0.02 0.03 -0.01 -0.01 3 1 0.55 -0.06 0.15 0.00 -0.02 0.01 0.17 0.01 0.06 4 6 0.03 -0.02 -0.01 -0.12 -0.03 0.02 -0.03 0.01 0.01 5 1 -0.21 -0.05 0.03 -0.45 -0.02 0.21 -0.09 -0.01 0.19 6 1 -0.07 0.00 0.03 -0.41 0.00 0.14 0.01 0.17 0.05 7 6 0.01 -0.06 0.01 -0.01 0.02 -0.02 0.07 -0.01 0.02 8 1 -0.21 -0.05 0.03 0.45 0.02 -0.21 0.09 0.01 -0.19 9 1 -0.07 0.00 0.03 0.41 0.00 -0.14 -0.01 -0.17 -0.05 10 1 0.55 -0.06 0.15 0.00 0.02 -0.01 -0.17 -0.01 -0.06 11 6 -0.03 0.07 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.01 12 1 -0.03 0.06 -0.02 -0.07 0.11 -0.05 0.22 -0.40 0.08 13 1 -0.30 0.07 -0.08 -0.14 0.01 -0.01 0.39 0.03 0.11 14 6 -0.03 0.07 -0.01 0.01 -0.01 0.01 0.01 -0.02 0.01 15 1 -0.30 0.07 -0.08 0.14 -0.01 0.01 -0.39 -0.03 -0.11 16 1 -0.03 0.06 -0.02 0.07 -0.11 0.05 -0.22 0.40 -0.08 28 29 30 AU AG AU Frequencies -- 1476.1869 1509.2285 1523.6812 Red. masses -- 1.1824 1.1104 1.1070 Frc consts -- 1.5181 1.4901 1.5142 IR Inten -- 1.5123 0.0000 5.6275 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 2 6 -0.03 0.01 0.01 0.03 0.04 0.04 -0.02 -0.04 -0.05 3 1 -0.20 -0.01 -0.06 0.05 0.00 0.00 -0.02 0.00 0.02 4 6 -0.03 0.01 0.01 -0.03 -0.04 -0.04 -0.02 -0.04 -0.05 5 1 0.08 0.02 -0.11 -0.20 0.00 -0.44 0.16 0.00 0.46 6 1 -0.01 -0.11 -0.04 -0.02 -0.47 -0.09 0.00 0.48 0.10 7 6 0.07 -0.01 0.02 0.02 0.00 0.00 0.01 0.00 0.00 8 1 0.08 0.02 -0.11 0.20 0.00 0.44 0.16 0.00 0.46 9 1 -0.01 -0.11 -0.04 0.02 0.47 0.09 0.00 0.48 0.10 10 1 -0.20 -0.01 -0.06 -0.05 0.00 0.00 -0.02 0.00 0.02 11 6 0.02 -0.02 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 12 1 -0.23 0.42 -0.08 0.07 -0.12 0.03 -0.04 0.08 -0.02 13 1 -0.41 -0.03 -0.11 0.12 0.01 0.02 -0.08 -0.01 -0.01 14 6 0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 15 1 -0.41 -0.03 -0.11 -0.12 -0.01 -0.02 -0.08 -0.01 -0.01 16 1 -0.23 0.42 -0.08 -0.07 0.12 -0.03 -0.04 0.08 -0.02 31 32 33 AG AU AG Frequencies -- 1731.1204 1734.3577 3021.9456 Red. masses -- 4.4525 4.5022 1.0618 Frc consts -- 7.8616 7.9791 5.7132 IR Inten -- 0.0000 18.1319 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.10 -0.08 0.27 -0.10 0.08 0.00 0.00 0.00 2 6 0.04 -0.01 0.01 -0.05 0.00 -0.01 -0.01 -0.01 -0.05 3 1 0.25 0.13 0.06 -0.26 -0.13 -0.06 0.00 0.02 0.00 4 6 -0.04 0.01 -0.01 -0.05 0.00 -0.01 0.01 0.01 0.05 5 1 -0.11 -0.02 -0.02 0.13 0.02 0.01 -0.04 0.32 -0.02 6 1 0.10 0.03 -0.01 -0.07 -0.03 -0.01 0.18 -0.16 0.58 7 6 0.26 -0.10 0.08 0.27 -0.10 0.08 0.00 0.00 0.00 8 1 0.11 0.02 0.02 0.13 0.02 0.01 0.04 -0.32 0.02 9 1 -0.10 -0.03 0.01 -0.07 -0.03 -0.01 -0.18 0.16 -0.58 10 1 -0.25 -0.13 -0.06 -0.26 -0.13 -0.06 0.00 -0.02 0.00 11 6 0.23 -0.12 0.07 -0.22 0.12 -0.07 0.00 0.00 0.00 12 1 0.02 0.32 0.00 -0.03 -0.32 0.00 0.00 0.00 0.00 13 1 -0.31 -0.18 -0.07 0.30 0.17 0.07 0.00 -0.01 0.00 14 6 -0.23 0.12 -0.07 -0.22 0.12 -0.07 0.00 0.00 0.00 15 1 0.31 0.18 0.07 0.30 0.17 0.07 0.00 0.01 0.00 16 1 -0.02 -0.32 0.00 -0.03 -0.32 0.00 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3031.5493 3060.3544 3080.3179 Red. masses -- 1.0613 1.0984 1.1026 Frc consts -- 5.7464 6.0609 6.1639 IR Inten -- 53.5838 0.0000 35.7647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 -0.01 -0.02 -0.04 0.01 -0.06 0.02 0.01 -0.06 0.03 3 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.01 4 6 -0.01 -0.02 -0.04 -0.01 0.06 -0.02 0.01 -0.06 0.03 5 1 -0.04 0.38 -0.02 -0.06 0.63 -0.01 -0.06 0.58 -0.01 6 1 0.17 -0.15 0.55 -0.09 0.07 -0.29 -0.11 0.08 -0.35 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 -0.04 0.38 -0.02 0.06 -0.63 0.01 -0.06 0.58 -0.01 9 1 0.17 -0.15 0.55 0.09 -0.07 0.29 -0.11 0.08 -0.35 10 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 37 38 39 AG AU AU Frequencies -- 3135.8398 3136.9321 3155.4399 Red. masses -- 1.0834 1.0834 1.0663 Frc consts -- 6.2770 6.2812 6.2550 IR Inten -- 0.0000 56.1797 14.7005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.01 0.67 -0.03 0.01 0.67 -0.03 0.00 -0.16 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.04 0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 6 1 -0.01 0.01 -0.03 -0.02 0.01 -0.05 0.01 0.00 0.01 7 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 8 1 0.00 -0.04 0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 9 1 0.01 -0.01 0.03 -0.02 0.01 -0.05 0.01 0.00 0.01 10 1 -0.01 -0.67 0.03 0.01 0.67 -0.03 0.00 -0.16 0.01 11 6 0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 0.01 12 1 -0.14 -0.09 -0.03 -0.14 -0.08 -0.03 -0.34 -0.21 -0.08 13 1 0.00 0.10 0.00 0.00 0.09 0.00 -0.01 0.55 -0.03 14 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 0.01 15 1 0.00 -0.10 0.00 0.00 0.09 0.00 -0.01 0.55 -0.03 16 1 0.14 0.09 0.03 -0.14 -0.08 -0.03 -0.34 -0.21 -0.08 40 41 42 AG AG AU Frequencies -- 3155.6977 3233.8163 3233.8437 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2576 6.8731 6.8734 IR Inten -- 0.0000 0.0000 45.4868 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.17 -0.01 0.00 0.08 0.00 0.00 -0.08 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.17 0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 11 6 -0.04 0.03 -0.01 -0.04 -0.06 -0.01 0.04 0.06 0.01 12 1 0.34 0.21 0.08 0.47 0.27 0.11 -0.47 -0.27 -0.11 13 1 0.01 -0.55 0.03 -0.02 0.42 -0.02 0.02 -0.43 0.02 14 6 0.04 -0.03 0.01 0.04 0.06 0.01 0.04 0.06 0.01 15 1 -0.01 0.55 -0.03 0.02 -0.42 0.02 0.02 -0.43 0.02 16 1 -0.34 -0.21 -0.08 -0.47 -0.27 -0.11 -0.47 -0.27 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 0.000 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.904491351.948781372.92995 X 0.99998 -0.00352 0.00545 Y 0.00346 0.99992 0.01177 Z -0.00549 -0.01175 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78098 0.06407 0.06309 Rotational constants (GHZ): 16.27293 1.33492 1.31452 Zero-point vibrational energy 374153.2 (Joules/Mol) 89.42475 (Kcal/Mol) Vibrational temperatures: 106.80 116.52 174.60 317.57 501.87 (Kelvin) 567.68 665.07 900.32 963.36 1134.34 1349.74 1350.24 1352.42 1354.47 1441.87 1487.58 1490.37 1500.06 1536.71 1731.17 1799.44 1854.84 1903.99 1926.05 1931.71 1992.03 2120.42 2123.90 2171.44 2192.23 2490.69 2495.35 4347.90 4361.72 4403.16 4431.88 4511.77 4513.34 4539.97 4540.34 4652.73 4652.77 Zero-point correction= 0.142507 (Hartree/Particle) Thermal correction to Energy= 0.142507 Thermal correction to Enthalpy= 0.142507 Thermal correction to Gibbs Free Energy= 0.142507 Sum of electronic and zero-point Energies= -234.469203 Sum of electronic and thermal Energies= -234.469203 Sum of electronic and thermal Enthalpies= -234.469203 Sum of electronic and thermal Free Energies= -234.469203 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.425 5.962 -52.548 Electronic 0.000 0.000 0.000 Translational 0.000 2.981 -34.934 Rotational 0.000 2.981 -17.615 Vibrational 89.425 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot -Inf -Inf Total V=0 -13.221317 -30.443207 Vib (Bot) -Inf -Inf Vib (V=0) 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.190419D-08 -8.720290 -20.079209 Rotational 0.315481D-04 -4.501027 -10.363997 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011197 -0.000001317 0.000009284 2 6 -0.000030138 -0.000002991 0.000025664 3 1 -0.000001283 -0.000000250 0.000003126 4 6 0.000030138 0.000002991 -0.000025664 5 1 0.000013529 -0.000000393 -0.000009270 6 1 0.000001418 0.000009042 0.000002841 7 6 -0.000011197 0.000001317 -0.000009284 8 1 -0.000013529 0.000000393 0.000009270 9 1 -0.000001418 -0.000009042 -0.000002841 10 1 0.000001283 0.000000250 -0.000003126 11 6 -0.000011890 -0.000001746 0.000005899 12 1 -0.000000272 0.000003824 0.000002387 13 1 -0.000001610 0.000005255 -0.000001812 14 6 0.000011890 0.000001746 -0.000005899 15 1 0.000001610 -0.000005255 0.000001812 16 1 0.000000272 -0.000003824 -0.000002387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030138 RMS 0.000009989 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 --- 0.00054 0.00068 0.00135 0.00353 0.01124 Eigenvalues --- 0.01252 0.01451 0.02853 0.02993 0.03448 Eigenvalues --- 0.04583 0.04837 0.06021 0.06189 0.06674 Eigenvalues --- 0.07623 0.08230 0.08784 0.08859 0.11710 Eigenvalues --- 0.13025 0.14216 0.15231 0.17128 0.17254 Eigenvalues --- 0.20255 0.21387 0.24100 0.30964 0.43242 Eigenvalues --- 0.50990 0.58336 0.58601 0.69775 0.74511 Eigenvalues --- 0.81630 0.82357 0.84128 0.95196 0.96780 Eigenvalues --- 1.48149 1.48171 Angle between quadratic step and forces= 82.97 degrees. ClnCor: largest displacement from symmetrization is 8.81D-12 for atom 15. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 -0.000002 -0.000001 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.55154 0.00001 0.00000 -0.00009 -0.00010 -3.55164 Y1 -0.83385 0.00000 0.00000 0.00011 0.00012 -0.83373 Z1 0.34082 0.00001 0.00000 -0.00033 -0.00033 0.34048 X2 -1.05855 -0.00003 0.00000 -0.00019 -0.00019 -1.05873 Y2 0.39986 0.00000 0.00000 0.00022 0.00022 0.40008 Z2 0.92684 0.00003 0.00000 -0.00021 -0.00022 0.92662 X3 -3.57229 0.00000 0.00000 0.00015 0.00014 -3.57215 Y3 -2.89536 0.00000 0.00000 0.00007 0.00009 -2.89527 Z3 0.42497 0.00000 0.00000 -0.00090 -0.00091 0.42406 X4 1.05855 0.00003 0.00000 0.00019 0.00019 1.05873 Y4 -0.39986 0.00000 0.00000 -0.00022 -0.00022 -0.40008 Z4 -0.92684 -0.00003 0.00000 0.00021 0.00022 -0.92662 X5 -1.27269 0.00001 0.00000 0.00001 0.00002 -1.27267 Y5 2.46331 0.00000 0.00000 0.00022 0.00023 2.46354 Z5 0.89134 -0.00001 0.00000 -0.00086 -0.00086 0.89048 X6 -0.45963 0.00000 0.00000 -0.00045 -0.00046 -0.46009 Y6 -0.10398 0.00001 0.00000 0.00076 0.00076 -0.10322 Z6 2.85196 0.00000 0.00000 0.00001 0.00001 2.85197 X7 3.55154 -0.00001 0.00000 0.00009 0.00010 3.55164 Y7 0.83385 0.00000 0.00000 -0.00011 -0.00012 0.83373 Z7 -0.34082 -0.00001 0.00000 0.00033 0.00033 -0.34048 X8 1.27269 -0.00001 0.00000 -0.00001 -0.00002 1.27267 Y8 -2.46331 0.00000 0.00000 -0.00022 -0.00023 -2.46354 Z8 -0.89134 0.00001 0.00000 0.00086 0.00086 -0.89048 X9 0.45963 0.00000 0.00000 0.00045 0.00046 0.46009 Y9 0.10398 -0.00001 0.00000 -0.00076 -0.00076 0.10322 Z9 -2.85196 0.00000 0.00000 -0.00001 -0.00001 -2.85197 X10 3.57229 0.00000 0.00000 -0.00015 -0.00014 3.57215 Y10 2.89536 0.00000 0.00000 -0.00007 -0.00009 2.89527 Z10 -0.42497 0.00000 0.00000 0.00090 0.00091 -0.42406 X11 -5.66717 -0.00001 0.00000 -0.00034 -0.00034 -5.66751 Y11 0.38429 0.00000 0.00000 0.00001 0.00003 0.38432 Z11 -0.28401 0.00001 0.00000 0.00024 0.00024 -0.28378 X12 -7.41214 0.00000 0.00000 -0.00026 -0.00026 -7.41240 Y12 -0.61597 0.00000 0.00000 -0.00008 -0.00005 -0.61602 Z12 -0.69981 0.00000 0.00000 0.00013 0.00012 -0.69969 X13 -5.73795 0.00000 0.00000 -0.00064 -0.00063 -5.73857 Y13 2.43704 0.00001 0.00000 0.00004 0.00006 2.43710 Z13 -0.39529 0.00000 0.00000 0.00078 0.00077 -0.39452 X14 5.66717 0.00001 0.00000 0.00034 0.00034 5.66751 Y14 -0.38429 0.00000 0.00000 -0.00001 -0.00003 -0.38432 Z14 0.28401 -0.00001 0.00000 -0.00024 -0.00024 0.28378 X15 5.73795 0.00000 0.00000 0.00064 0.00063 5.73857 Y15 -2.43704 -0.00001 0.00000 -0.00004 -0.00006 -2.43710 Z15 0.39529 0.00000 0.00000 -0.00078 -0.00077 0.39452 X16 7.41214 0.00000 0.00000 0.00026 0.00026 7.41240 Y16 0.61597 0.00000 0.00000 0.00008 0.00005 0.61602 Z16 0.69981 0.00000 0.00000 -0.00013 -0.00012 0.69969 Item Value Threshold Converged? 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IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 3 minutes 8.3 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 9 10:59:32 2014.