Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90694/Gau-4611.inp" -scrdir="/home/scan-user-1/run/90694/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4612. 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 19-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6730367.cx1b/rwf ---------------------------------------- # freq rb3lyp/6-31g(d) 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=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1,140=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; ---------------- anti2_FREQ_6-31G ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.95624 -0.21895 -0.14653 C -1.8702 0.45418 0.16909 H -2.97488 -1.29341 -0.15382 H -3.87296 0.27455 -0.40775 H -1.89026 1.53091 0.16536 C -0.54387 -0.16975 0.5274 C 0.54387 0.16975 -0.5274 H -0.64951 -1.24674 0.60256 H -0.21005 0.19759 1.49283 H 0.21005 -0.19759 -1.49283 H 0.64951 1.24674 -0.60256 C 1.8702 -0.45418 -0.16909 C 2.95624 0.21895 0.14653 H 1.89026 -1.53091 -0.16536 H 3.87296 -0.27455 0.40775 H 2.97488 1.29341 0.15382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956243 -0.218949 -0.146530 2 6 0 -1.870201 0.454176 0.169087 3 1 0 -2.974882 -1.293409 -0.153823 4 1 0 -3.872959 0.274552 -0.407748 5 1 0 -1.890260 1.530907 0.165356 6 6 0 -0.543872 -0.169748 0.527397 7 6 0 0.543872 0.169748 -0.527397 8 1 0 -0.649511 -1.246742 0.602559 9 1 0 -0.210047 0.197587 1.492832 10 1 0 0.210047 -0.197587 -1.492832 11 1 0 0.649511 1.246742 -0.602559 12 6 0 1.870201 -0.454176 -0.169087 13 6 0 2.956243 0.218949 0.146530 14 1 0 1.890260 -1.530907 -0.165356 15 1 0 3.872959 -0.274552 0.407748 16 1 0 2.974882 1.293409 0.153823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316131 0.000000 3 H 1.074646 2.092521 0.000000 4 H 1.073380 2.091900 1.824698 0.000000 5 H 2.072581 1.076924 3.042210 2.416189 0.000000 6 C 2.505221 1.508912 2.763418 3.486361 2.199104 7 C 3.542168 2.528584 3.829101 4.419694 2.873614 8 H 2.634105 2.138014 2.445740 3.704818 3.073424 9 H 3.225307 2.138749 3.546668 4.127354 2.522508 10 H 3.440695 2.741204 3.624575 4.251031 3.185681 11 H 3.918887 2.751825 4.448590 4.629885 2.668497 12 C 4.832225 3.863944 4.917252 5.794125 4.265380 13 C 5.935919 4.832225 6.128269 6.851884 5.020974 14 H 5.020974 4.265380 4.870948 6.044264 4.876105 15 H 6.851884 5.794125 6.945959 7.808059 6.044264 16 H 6.128269 4.917252 6.495072 6.945959 4.870948 6 7 8 9 10 6 C 0.000000 7 C 1.552751 0.000000 8 H 1.084769 2.169656 0.000000 9 H 1.085559 2.156501 1.752655 0.000000 10 H 2.156501 1.085559 2.496043 3.040860 0.000000 11 H 2.169656 1.084769 3.058959 2.496043 1.752655 12 C 2.528584 1.508912 2.751825 2.741204 2.138749 13 C 3.542168 2.505221 3.918887 3.440695 3.225307 14 H 2.873614 2.199104 2.668497 3.185681 2.522508 15 H 4.419694 3.486361 4.629885 4.251031 4.127354 16 H 3.829101 2.763418 4.448590 3.624575 3.546668 11 12 13 14 15 11 H 0.000000 12 C 2.138014 0.000000 13 C 2.634105 1.316131 0.000000 14 H 3.073424 1.076924 2.072581 0.000000 15 H 3.704818 2.091900 1.073380 2.416189 0.000000 16 H 2.445740 2.092521 1.074646 3.042210 1.824698 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 -2.956243 -0.218949 -0.146530 2 6 0 -1.870201 0.454176 0.169087 3 1 0 -2.974882 -1.293409 -0.153823 4 1 0 -3.872959 0.274552 -0.407748 5 1 0 -1.890260 1.530907 0.165356 6 6 0 -0.543872 -0.169748 0.527397 7 6 0 0.543872 0.169748 -0.527397 8 1 0 -0.649511 -1.246742 0.602559 9 1 0 -0.210047 0.197587 1.492832 10 1 0 0.210047 -0.197587 -1.492832 11 1 0 0.649511 1.246742 -0.602559 12 6 0 1.870201 -0.454176 -0.169087 13 6 0 2.956243 0.218949 0.146530 14 1 0 1.890260 -1.530907 -0.165356 15 1 0 3.872959 -0.274552 0.407748 16 1 0 2.974882 1.293409 0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053262 1.3639166 1.3466840 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 213.0976924029 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= 2.43D-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) (AG) (AU) (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) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (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 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) = -234.609546957 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0091 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= 7.22D+01 5.62D+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= 1.04D+01 8.10D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 6.74D-01 1.63D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 6.89D-03 1.03D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 3.24D-05 6.54D-04. 19 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 4.51D-08 2.25D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 5.10D-11 9.90D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 7.46D-14 4.34D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 159 with 27 vectors. Isotropic polarizability for W= 0.000000 61.95 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) (AG) (AU) (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) (AU) (AG) (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 -- -10.18343 -10.18324 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81017 -0.77125 -0.71179 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47883 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40208 -0.40158 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32613 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03337 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15612 0.16311 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24102 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50988 0.53037 Alpha virt. eigenvalues -- 0.53216 0.54912 0.58120 0.60414 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68471 0.69644 0.70106 Alpha virt. eigenvalues -- 0.75213 0.76897 0.79560 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90952 0.91332 0.94481 Alpha virt. eigenvalues -- 0.94559 0.96766 0.97902 1.00197 1.11373 Alpha virt. eigenvalues -- 1.18441 1.19749 1.31240 1.32493 1.34804 Alpha virt. eigenvalues -- 1.37441 1.47136 1.49152 1.60034 1.61919 Alpha virt. eigenvalues -- 1.68260 1.71868 1.75977 1.84561 1.91066 Alpha virt. eigenvalues -- 1.92667 1.95285 2.00604 2.00715 2.02947 Alpha virt. eigenvalues -- 2.10832 2.14557 2.21392 2.25221 2.26409 Alpha virt. eigenvalues -- 2.37023 2.38052 2.43405 2.47895 2.51597 Alpha virt. eigenvalues -- 2.61165 2.64068 2.79178 2.80635 2.87305 Alpha virt. eigenvalues -- 2.94869 4.11925 4.14381 4.19010 4.33367 Alpha virt. eigenvalues -- 4.40022 4.51780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993751 0.696107 0.370518 0.366701 -0.049094 -0.032575 2 C 0.696107 4.758324 -0.035490 -0.024943 0.368938 0.389218 3 H 0.370518 -0.035490 0.575951 -0.045748 0.006652 -0.013615 4 H 0.366701 -0.024943 -0.045748 0.570552 -0.008986 0.005339 5 H -0.049094 0.368938 0.006652 -0.008986 0.610586 -0.057386 6 C -0.032575 0.389218 -0.013615 0.005339 -0.057386 5.051629 7 C -0.002432 -0.043179 0.000234 -0.000113 -0.001888 0.355126 8 H -0.007222 -0.037343 0.007242 0.000047 0.005550 0.369321 9 H 0.001487 -0.031323 0.000174 -0.000224 -0.002378 0.364679 10 H 0.002029 0.000363 0.000101 -0.000066 -0.000183 -0.043136 11 H 0.000078 -0.002162 0.000025 0.000005 0.003953 -0.038300 12 C -0.000024 0.004245 -0.000013 0.000002 0.000007 -0.043179 13 C -0.000002 -0.000024 0.000000 0.000000 0.000001 -0.002432 14 H 0.000001 0.000007 0.000000 0.000000 0.000006 -0.001888 15 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000113 16 H 0.000000 -0.000013 0.000000 0.000000 0.000000 0.000234 7 8 9 10 11 12 1 C -0.002432 -0.007222 0.001487 0.002029 0.000078 -0.000024 2 C -0.043179 -0.037343 -0.031323 0.000363 -0.002162 0.004245 3 H 0.000234 0.007242 0.000174 0.000101 0.000025 -0.000013 4 H -0.000113 0.000047 -0.000224 -0.000066 0.000005 0.000002 5 H -0.001888 0.005550 -0.002378 -0.000183 0.003953 0.000007 6 C 0.355126 0.369321 0.364679 -0.043136 -0.038300 -0.043179 7 C 5.051629 -0.038300 -0.043136 0.364679 0.369321 0.389218 8 H -0.038300 0.594867 -0.035778 -0.004714 0.005537 -0.002162 9 H -0.043136 -0.035778 0.592129 0.006384 -0.004714 0.000363 10 H 0.364679 -0.004714 0.006384 0.592129 -0.035778 -0.031323 11 H 0.369321 0.005537 -0.004714 -0.035778 0.594867 -0.037343 12 C 0.389218 -0.002162 0.000363 -0.031323 -0.037343 4.758324 13 C -0.032575 0.000078 0.002029 0.001487 -0.007222 0.696107 14 H -0.057386 0.003953 -0.000183 -0.002378 0.005550 0.368938 15 H 0.005339 0.000005 -0.000066 -0.000224 0.000047 -0.024943 16 H -0.013615 0.000025 0.000101 0.000174 0.007242 -0.035490 13 14 15 16 1 C -0.000002 0.000001 0.000000 0.000000 2 C -0.000024 0.000007 0.000002 -0.000013 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000001 0.000006 0.000000 0.000000 6 C -0.002432 -0.001888 -0.000113 0.000234 7 C -0.032575 -0.057386 0.005339 -0.013615 8 H 0.000078 0.003953 0.000005 0.000025 9 H 0.002029 -0.000183 -0.000066 0.000101 10 H 0.001487 -0.002378 -0.000224 0.000174 11 H -0.007222 0.005550 0.000047 0.007242 12 C 0.696107 0.368938 -0.024943 -0.035490 13 C 4.993751 -0.049094 0.366701 0.370518 14 H -0.049094 0.610586 -0.008986 0.006652 15 H 0.366701 -0.008986 0.570552 -0.045748 16 H 0.370518 0.006652 -0.045748 0.575951 Mulliken charges: 1 1 C -0.339323 2 C -0.042728 3 H 0.133969 4 H 0.137432 5 H 0.124223 6 C -0.302923 7 C -0.302923 8 H 0.138893 9 H 0.150457 10 H 0.150457 11 H 0.138893 12 C -0.042728 13 C -0.339323 14 H 0.124223 15 H 0.137432 16 H 0.133969 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067922 2 C 0.081495 6 C -0.013573 7 C -0.013573 12 C 0.081495 13 C -0.067922 APT charges: 1 1 C -0.112701 2 C 0.070923 3 H 0.019749 4 H 0.014728 5 H -0.010843 6 C 0.093285 7 C 0.093285 8 H -0.037435 9 H -0.037706 10 H -0.037706 11 H -0.037435 12 C 0.070923 13 C -0.112701 14 H -0.010843 15 H 0.014728 16 H 0.019749 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.078224 2 C 0.060080 6 C 0.018144 7 C 0.018144 12 C 0.060080 13 C -0.078224 Electronic spatial extent (au): = 908.1606 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= -38.4335 YY= -35.6269 ZZ= -40.3330 XY= -0.1192 XZ= 1.2060 YZ= 0.2611 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3024 YY= 2.5042 ZZ= -2.2019 XY= -0.1192 XZ= 1.2060 YZ= 0.2611 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= -1014.9048 YYYY= -98.7788 ZZZZ= -86.3313 XXXY= -6.2960 XXXZ= 27.8050 YYYX= 0.9405 YYYZ= 0.2305 ZZZX= -0.1012 ZZZY= 1.1442 XXYY= -182.6309 XXZZ= -209.6561 YYZZ= -33.1645 XXYZ= -1.1649 YYXZ= 0.2582 ZZXY= -0.1614 N-N= 2.130976924029D+02 E-N=-9.683960592735D+02 KE= 2.325014270508D+02 Symmetry AG KE= 1.178149137058D+02 Symmetry AU KE= 1.146865133450D+02 Exact polarizability: 90.609 8.128 57.578 9.652 1.858 37.653 Approx polarizability: 113.157 18.591 85.639 15.932 5.413 53.716 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 --- -225.2960 -197.8736 -127.7196 -117.6420 -64.0528 -50.2666 Low frequencies --- -0.0005 0.0006 0.0007 ****** 3 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3745789 0.7326337 5.4640400 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 AG AU Frequencies -- -197.8736 -126.9346 -117.6420 Red. masses -- 1.6121 2.0628 2.6118 Frc consts -- 0.0372 0.0196 0.0213 IR Inten -- 0.3034 0.0000 0.1769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.11 0.10 -0.02 -0.08 -0.06 0.17 0.05 2 6 0.02 0.00 -0.11 0.01 0.04 0.11 0.06 -0.01 0.01 3 1 -0.11 -0.03 0.47 0.23 -0.02 -0.30 -0.27 0.18 0.02 4 1 0.00 -0.04 -0.02 0.06 -0.07 -0.06 0.02 0.36 0.12 5 1 0.10 0.00 -0.46 -0.10 0.04 0.32 0.23 -0.01 0.02 6 6 0.01 0.02 -0.01 0.04 0.09 0.08 0.00 -0.17 -0.06 7 6 0.01 0.02 -0.01 -0.04 -0.09 -0.08 0.00 -0.17 -0.06 8 1 0.02 0.03 0.05 0.05 0.10 0.28 -0.09 -0.17 -0.13 9 1 -0.02 0.09 -0.02 0.15 0.26 -0.02 0.05 -0.26 -0.04 10 1 -0.02 0.09 -0.02 -0.15 -0.26 0.02 0.05 -0.26 -0.04 11 1 0.02 0.03 0.05 -0.05 -0.10 -0.28 -0.09 -0.17 -0.13 12 6 0.02 0.00 -0.11 -0.01 -0.04 -0.11 0.06 -0.01 0.01 13 6 -0.03 -0.02 0.11 -0.10 0.02 0.08 -0.06 0.17 0.05 14 1 0.10 0.00 -0.46 0.10 -0.04 -0.32 0.23 -0.01 0.02 15 1 0.00 -0.04 -0.02 -0.06 0.07 0.06 0.02 0.36 0.12 16 1 -0.11 -0.03 0.47 -0.23 0.02 0.30 -0.27 0.18 0.02 4 5 6 AU AG AG Frequencies -- 103.9736 299.5827 335.6902 Red. masses -- 2.3026 2.1278 1.8918 Frc consts -- 0.0147 0.1125 0.1256 IR Inten -- 0.7160 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.14 0.13 0.01 -0.01 0.11 -0.04 0.04 2 6 -0.02 0.02 0.03 0.14 -0.03 0.02 0.01 0.14 -0.03 3 1 0.12 -0.05 -0.07 0.00 0.01 0.26 0.40 -0.05 0.07 4 1 -0.14 -0.12 0.44 0.24 0.05 -0.31 -0.04 -0.30 0.08 5 1 -0.14 0.02 0.26 0.28 -0.03 -0.28 -0.05 0.13 0.02 6 6 0.04 0.04 -0.18 0.08 -0.07 0.05 -0.04 0.01 -0.06 7 6 0.04 0.04 -0.18 -0.08 0.07 -0.05 0.04 -0.01 0.06 8 1 0.05 0.03 -0.23 0.10 -0.07 -0.05 -0.21 0.01 -0.27 9 1 0.10 -0.03 -0.18 0.16 -0.13 0.04 -0.04 -0.24 0.03 10 1 0.10 -0.03 -0.18 -0.16 0.13 -0.04 0.04 0.24 -0.03 11 1 0.05 0.03 -0.23 -0.10 0.07 0.05 0.21 -0.01 0.27 12 6 -0.02 0.02 0.03 -0.14 0.03 -0.02 -0.01 -0.14 0.03 13 6 -0.02 -0.05 0.14 -0.13 -0.01 0.01 -0.11 0.04 -0.04 14 1 -0.14 0.02 0.26 -0.28 0.03 0.28 0.05 -0.13 -0.02 15 1 -0.14 -0.12 0.44 -0.24 -0.05 0.31 0.04 0.30 -0.08 16 1 0.12 -0.05 -0.07 0.00 -0.01 -0.26 -0.40 0.05 -0.07 7 8 9 AU AG AU Frequencies -- 413.0138 567.9161 616.6870 Red. masses -- 1.7890 1.8868 1.7014 Frc consts -- 0.1798 0.3585 0.3812 IR Inten -- 2.5211 0.0000 21.7497 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.02 -0.06 -0.01 -0.03 0.02 0.01 0.02 2 6 0.00 0.12 0.01 -0.12 0.05 0.12 0.05 0.02 -0.14 3 1 0.31 -0.02 0.18 -0.06 -0.02 0.28 0.16 0.01 -0.23 4 1 0.01 -0.24 -0.13 0.04 -0.09 -0.51 -0.15 -0.05 0.47 5 1 0.04 0.12 -0.08 -0.08 0.04 -0.20 0.01 0.02 0.16 6 6 -0.09 -0.07 -0.01 -0.04 0.01 0.05 -0.04 -0.04 0.07 7 6 -0.09 -0.07 -0.01 0.04 -0.01 -0.05 -0.04 -0.04 0.07 8 1 -0.28 -0.06 -0.23 -0.13 0.01 -0.09 -0.10 -0.02 0.22 9 1 -0.03 -0.31 0.06 0.08 -0.15 0.06 -0.20 0.12 0.06 10 1 -0.03 -0.31 0.06 -0.08 0.15 -0.06 -0.20 0.12 0.06 11 1 -0.28 -0.06 -0.23 0.13 -0.01 0.09 -0.10 -0.02 0.22 12 6 0.00 0.12 0.01 0.12 -0.05 -0.12 0.05 0.02 -0.14 13 6 0.09 -0.01 0.02 0.06 0.01 0.03 0.02 0.01 0.02 14 1 0.04 0.12 -0.08 0.08 -0.04 0.20 0.01 0.02 0.16 15 1 0.01 -0.24 -0.13 -0.04 0.09 0.51 -0.15 -0.05 0.47 16 1 0.31 -0.02 0.18 0.06 0.02 -0.28 0.16 0.01 -0.23 10 11 12 AU AG AU Frequencies -- 734.3721 885.9733 887.5836 Red. masses -- 1.2440 1.3544 1.3823 Frc consts -- 0.3953 0.6264 0.6416 IR Inten -- 3.8894 0.0000 73.4709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.03 0.00 -0.12 -0.04 0.00 0.12 2 6 0.01 -0.02 -0.04 -0.01 0.00 0.03 0.01 0.00 -0.04 3 1 -0.12 -0.01 -0.05 -0.11 0.00 0.48 0.14 0.00 -0.48 4 1 0.00 0.08 0.10 -0.16 -0.03 0.47 0.13 0.00 -0.46 5 1 -0.10 -0.02 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.04 0.06 0.06 0.00 0.00 0.02 0.00 0.00 0.00 7 6 0.04 0.06 0.06 0.00 0.00 -0.02 0.00 0.00 0.00 8 1 0.04 0.02 -0.45 0.01 -0.01 0.00 0.00 0.00 -0.01 9 1 -0.17 -0.36 0.28 0.03 -0.01 0.01 -0.02 -0.01 0.01 10 1 -0.17 -0.36 0.28 -0.03 0.01 -0.01 -0.02 -0.01 0.01 11 1 0.04 0.02 -0.45 -0.01 0.01 0.00 0.00 0.00 -0.01 12 6 0.01 -0.02 -0.04 0.01 0.00 -0.03 0.01 0.00 -0.04 13 6 -0.02 -0.02 0.00 -0.03 0.00 0.12 -0.04 0.00 0.12 14 1 -0.10 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 0.00 0.08 0.10 0.16 0.03 -0.47 0.13 0.00 -0.46 16 1 -0.12 -0.01 -0.05 0.11 0.00 -0.48 0.14 0.00 -0.48 13 14 15 AG AU AG Frequencies -- 901.6639 915.3031 982.6082 Red. masses -- 1.3414 2.0550 1.5272 Frc consts -- 0.6425 1.0143 0.8687 IR Inten -- 0.0000 0.2330 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.01 -0.11 0.05 -0.03 0.05 0.00 0.01 2 6 0.02 -0.01 0.01 -0.07 0.04 -0.02 0.03 -0.03 0.02 3 1 -0.36 -0.04 -0.07 0.29 0.03 0.10 -0.07 0.00 0.29 4 1 0.23 0.32 0.09 -0.33 -0.38 -0.09 0.16 0.08 -0.20 5 1 -0.26 -0.02 -0.07 0.08 0.05 0.04 0.04 -0.03 0.36 6 6 0.00 0.09 -0.03 0.14 -0.05 0.05 -0.12 -0.01 -0.07 7 6 0.00 -0.09 0.03 0.14 -0.05 0.05 0.12 0.01 0.07 8 1 -0.22 0.10 -0.19 0.23 -0.07 0.01 -0.03 0.00 0.14 9 1 0.05 -0.14 0.04 0.13 -0.08 0.06 -0.32 0.23 -0.08 10 1 -0.05 0.14 -0.04 0.13 -0.08 0.06 0.32 -0.23 0.08 11 1 0.22 -0.10 0.19 0.23 -0.07 0.01 0.03 0.00 -0.14 12 6 -0.02 0.01 -0.01 -0.07 0.04 -0.02 -0.03 0.03 -0.02 13 6 -0.05 0.05 -0.01 -0.11 0.05 -0.03 -0.05 0.00 -0.01 14 1 0.26 0.02 0.07 0.08 0.05 0.04 -0.04 0.03 -0.36 15 1 -0.23 -0.32 -0.09 -0.33 -0.38 -0.09 -0.16 -0.08 0.20 16 1 0.36 0.04 0.07 0.29 0.03 0.10 0.07 0.00 -0.29 16 17 18 AU AG AG Frequencies -- 994.0422 1001.8192 1021.4507 Red. masses -- 1.0957 1.3927 3.7059 Frc consts -- 0.6379 0.8236 2.2781 IR Inten -- 18.7214 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.03 0.00 0.00 0.01 -0.01 0.02 2 6 -0.02 0.01 0.05 0.01 0.02 -0.09 0.03 0.00 -0.08 3 1 0.05 -0.01 -0.33 -0.08 0.00 0.25 -0.04 -0.01 -0.11 4 1 -0.06 0.02 0.25 0.00 -0.05 -0.21 0.02 0.06 0.14 5 1 0.09 0.01 -0.54 -0.23 0.02 0.50 -0.06 0.00 0.14 6 6 0.01 0.00 0.01 0.08 0.01 0.02 -0.16 -0.07 0.29 7 6 0.01 0.00 0.01 -0.08 -0.01 -0.02 0.16 0.07 -0.29 8 1 -0.05 0.01 0.02 0.07 0.00 -0.13 -0.37 -0.06 0.11 9 1 0.09 -0.05 0.00 0.18 -0.11 0.03 -0.12 -0.21 0.33 10 1 0.09 -0.05 0.00 -0.18 0.11 -0.03 0.12 0.21 -0.33 11 1 -0.05 0.01 0.02 -0.07 0.00 0.13 0.37 0.06 -0.11 12 6 -0.02 0.01 0.05 -0.01 -0.02 0.09 -0.03 0.00 0.08 13 6 0.00 -0.01 -0.01 0.03 0.00 0.00 -0.01 0.01 -0.02 14 1 0.09 0.01 -0.54 0.23 -0.02 -0.50 0.06 0.00 -0.14 15 1 -0.06 0.02 0.25 0.00 0.05 0.21 -0.02 -0.06 -0.14 16 1 0.05 -0.01 -0.33 0.08 0.00 -0.25 0.04 0.01 0.11 19 20 21 AU AG AU Frequencies -- 1033.3345 1187.0890 1229.5019 Red. masses -- 1.3959 2.1603 1.4714 Frc consts -- 0.8782 1.7937 1.3105 IR Inten -- 8.3525 0.0000 0.8669 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.05 -0.05 0.02 -0.04 0.03 -0.01 2 6 0.03 -0.07 0.04 -0.07 0.13 -0.02 0.06 -0.08 -0.02 3 1 0.26 0.04 0.02 -0.24 -0.04 -0.06 0.14 0.02 0.02 4 1 -0.09 -0.14 0.00 0.17 0.20 0.05 -0.12 -0.13 0.01 5 1 0.40 -0.07 -0.03 -0.29 0.13 -0.08 0.10 -0.08 0.07 6 6 -0.07 0.04 -0.03 0.01 -0.15 -0.01 -0.04 0.07 0.03 7 6 -0.07 0.04 -0.03 -0.01 0.15 0.01 -0.04 0.07 0.03 8 1 0.28 0.00 -0.14 0.26 -0.16 0.26 -0.35 0.10 -0.06 9 1 -0.34 0.08 0.05 0.07 0.14 -0.13 0.50 -0.12 -0.09 10 1 -0.34 0.08 0.05 -0.07 -0.14 0.13 0.50 -0.12 -0.09 11 1 0.28 0.00 -0.14 -0.26 0.16 -0.26 -0.35 0.10 -0.06 12 6 0.03 -0.07 0.04 0.07 -0.13 0.02 0.06 -0.08 -0.02 13 6 0.00 0.04 0.00 -0.05 0.05 -0.02 -0.04 0.03 -0.01 14 1 0.40 -0.07 -0.03 0.29 -0.13 0.08 0.10 -0.08 0.07 15 1 -0.09 -0.14 0.00 -0.17 -0.20 -0.05 -0.12 -0.13 0.01 16 1 0.26 0.04 0.02 0.24 0.04 0.06 0.14 0.02 0.02 22 23 24 AU AG AG Frequencies -- 1253.5534 1300.0516 1321.6247 Red. masses -- 1.3029 1.1006 1.2663 Frc consts -- 1.2063 1.0960 1.3032 IR Inten -- 4.5940 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 0.02 0.02 0.00 0.01 0.07 0.00 2 6 -0.02 0.04 -0.04 -0.02 0.00 0.01 0.03 -0.06 0.01 3 1 -0.07 -0.02 -0.05 0.07 0.02 0.02 0.24 0.07 0.08 4 1 0.06 0.09 0.06 0.04 0.05 0.00 -0.04 -0.04 -0.02 5 1 0.14 0.04 0.05 -0.16 0.00 -0.07 -0.57 -0.08 -0.16 6 6 -0.08 -0.01 0.05 0.04 0.03 0.03 0.01 -0.04 -0.02 7 6 -0.08 -0.01 0.05 -0.04 -0.03 -0.03 -0.01 0.04 0.02 8 1 0.50 -0.08 -0.14 0.35 -0.02 -0.17 -0.20 -0.01 0.13 9 1 0.39 -0.03 -0.11 -0.49 -0.02 0.24 0.02 0.03 -0.05 10 1 0.39 -0.03 -0.11 0.49 0.02 -0.24 -0.02 -0.03 0.05 11 1 0.50 -0.08 -0.14 -0.35 0.02 0.17 0.20 0.01 -0.13 12 6 -0.02 0.04 -0.04 0.02 0.00 -0.01 -0.03 0.06 -0.01 13 6 0.02 -0.03 0.01 -0.02 -0.02 0.00 -0.01 -0.07 0.00 14 1 0.14 0.04 0.05 0.16 0.00 0.07 0.57 0.08 0.16 15 1 0.06 0.09 0.06 -0.04 -0.05 0.00 0.04 0.04 0.02 16 1 -0.07 -0.02 -0.05 -0.07 -0.02 -0.02 -0.24 -0.07 -0.08 25 26 27 AU AG AG Frequencies -- 1330.6270 1349.0204 1458.3330 Red. masses -- 1.2229 1.4161 1.1409 Frc consts -- 1.2757 1.5184 1.4296 IR Inten -- 2.2256 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.01 -0.01 -0.02 -0.01 -0.02 -0.02 -0.01 2 6 -0.01 0.05 0.00 0.00 0.03 0.01 -0.06 -0.01 -0.02 3 1 -0.27 -0.07 -0.07 -0.16 -0.02 -0.02 0.41 -0.02 0.12 4 1 -0.01 -0.04 -0.01 -0.04 -0.08 -0.04 0.21 0.42 0.06 5 1 0.57 0.07 0.16 0.11 0.03 0.04 0.12 -0.01 0.04 6 6 0.03 0.02 -0.01 0.13 -0.03 -0.02 0.02 0.01 -0.01 7 6 0.03 0.02 -0.01 -0.13 0.03 0.02 -0.02 -0.01 0.01 8 1 -0.20 0.05 0.03 -0.47 0.04 0.23 -0.05 0.02 0.18 9 1 -0.03 -0.01 0.03 -0.37 0.00 0.14 0.03 -0.17 0.06 10 1 -0.03 -0.01 0.03 0.37 0.00 -0.14 -0.03 0.17 -0.06 11 1 -0.20 0.05 0.03 0.47 -0.04 -0.23 0.05 -0.02 -0.18 12 6 -0.01 0.05 0.00 0.00 -0.03 -0.01 0.06 0.01 0.02 13 6 -0.02 -0.07 -0.01 0.01 0.02 0.01 0.02 0.02 0.01 14 1 0.57 0.07 0.16 -0.11 -0.03 -0.04 -0.12 0.01 -0.04 15 1 -0.01 -0.04 -0.01 0.04 0.08 0.04 -0.21 -0.42 -0.06 16 1 -0.27 -0.07 -0.07 0.16 0.02 0.02 -0.41 0.02 -0.12 28 29 30 AU AG AU Frequencies -- 1460.8025 1491.0005 1505.4239 Red. masses -- 1.1513 1.1053 1.1076 Frc consts -- 1.4474 1.4478 1.4789 IR Inten -- 2.3674 0.0000 5.9300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 2 6 -0.07 -0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 3 1 0.43 -0.02 0.13 -0.13 0.01 -0.03 0.08 -0.01 0.02 4 1 0.22 0.44 0.06 -0.07 -0.14 -0.02 0.04 0.08 0.02 5 1 0.15 -0.01 0.05 -0.04 0.00 0.00 0.02 0.00 -0.01 6 6 0.02 0.01 -0.01 -0.03 0.04 -0.04 0.02 -0.04 0.05 7 6 0.02 0.01 -0.01 0.03 -0.04 0.04 0.02 -0.04 0.05 8 1 -0.06 0.02 0.10 0.20 0.03 0.43 -0.17 -0.04 -0.46 9 1 0.02 -0.11 0.04 0.02 -0.45 0.14 -0.01 0.47 -0.15 10 1 0.02 -0.11 0.04 -0.02 0.45 -0.14 -0.01 0.47 -0.15 11 1 -0.06 0.02 0.10 -0.20 -0.03 -0.43 -0.17 -0.04 -0.46 12 6 -0.07 -0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 13 6 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 14 1 0.15 -0.01 0.05 0.04 0.00 0.00 0.02 0.00 -0.01 15 1 0.22 0.44 0.06 0.07 0.14 0.02 0.04 0.08 0.02 16 1 0.43 -0.02 0.13 0.13 -0.01 0.03 0.08 -0.01 0.02 31 32 33 AG AU AG Frequencies -- 1789.1433 1791.3019 3146.7602 Red. masses -- 5.4952 5.5402 1.0583 Frc consts -- 10.3639 10.4740 6.1745 IR Inten -- 0.0000 18.4598 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.15 0.07 -0.25 -0.15 -0.07 0.00 0.00 0.00 2 6 -0.30 -0.13 -0.09 0.30 0.13 0.09 0.00 0.00 0.00 3 1 -0.25 0.20 -0.07 0.25 -0.20 0.07 0.00 0.01 0.00 4 1 0.07 -0.29 0.02 -0.07 0.29 -0.02 0.00 0.00 0.00 5 1 0.20 -0.16 0.06 -0.21 0.16 -0.06 0.00 -0.01 0.00 6 6 0.03 0.01 0.01 -0.05 -0.01 -0.01 -0.01 0.02 -0.04 7 6 -0.03 -0.01 -0.01 -0.05 -0.01 -0.01 0.01 -0.02 0.04 8 1 -0.10 0.01 -0.02 0.12 -0.02 0.01 -0.05 -0.42 0.02 9 1 0.11 -0.03 0.00 -0.08 0.03 -0.01 0.18 0.20 0.49 10 1 -0.11 0.03 0.00 -0.08 0.03 -0.01 -0.18 -0.20 -0.49 11 1 0.10 -0.01 0.02 0.12 -0.02 0.01 0.05 0.42 -0.02 12 6 0.30 0.13 0.09 0.30 0.13 0.09 0.00 0.00 0.00 13 6 -0.25 -0.15 -0.07 -0.25 -0.15 -0.07 0.00 0.00 0.00 14 1 -0.20 0.16 -0.06 -0.21 0.16 -0.06 0.00 0.01 0.00 15 1 -0.07 0.29 -0.02 -0.07 0.29 -0.02 0.00 0.00 0.00 16 1 0.25 -0.20 0.07 0.25 -0.20 0.07 0.00 -0.01 0.00 34 35 36 AU AG AU Frequencies -- 3154.7847 3192.3792 3211.9936 Red. masses -- 1.0589 1.1038 1.1061 Frc consts -- 6.2093 6.6279 6.7238 IR Inten -- 48.5044 0.0000 34.6383 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 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 5 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.09 0.00 6 6 0.01 -0.02 0.04 -0.02 -0.06 -0.03 0.02 0.06 0.03 7 6 0.01 -0.02 0.04 0.02 0.06 0.03 0.02 0.06 0.03 8 1 0.05 0.45 -0.02 0.05 0.56 -0.04 -0.05 -0.53 0.04 9 1 -0.17 -0.19 -0.48 0.13 0.14 0.37 -0.14 -0.15 -0.40 10 1 -0.17 -0.19 -0.48 -0.13 -0.14 -0.37 -0.14 -0.15 -0.40 11 1 0.05 0.45 -0.02 -0.05 -0.56 0.04 -0.05 -0.53 0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.09 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 16 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 37 38 39 AG AU AU Frequencies -- 3272.3232 3272.9977 3284.4567 Red. masses -- 1.0708 1.0701 1.0808 Frc consts -- 6.7558 6.7542 6.8694 IR Inten -- 0.0000 48.7822 14.0297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.03 -0.03 -0.01 2 6 0.00 -0.05 0.00 0.00 -0.04 0.00 0.01 0.04 0.00 3 1 0.00 0.29 0.00 0.00 0.30 0.00 0.00 0.46 0.00 4 1 0.27 -0.16 0.08 0.28 -0.16 0.08 0.26 -0.15 0.07 5 1 -0.01 0.55 0.00 -0.01 0.54 0.00 0.01 -0.43 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.03 0.00 0.01 0.07 -0.01 0.00 -0.03 0.00 9 1 0.01 0.01 0.02 0.01 0.01 0.04 -0.01 -0.01 -0.03 10 1 -0.01 -0.01 -0.02 0.01 0.01 0.04 -0.01 -0.01 -0.03 11 1 0.00 -0.03 0.00 0.01 0.07 -0.01 0.00 -0.03 0.00 12 6 0.00 0.05 0.00 0.00 -0.04 0.00 0.01 0.04 0.00 13 6 0.02 0.01 0.01 -0.02 -0.01 -0.01 -0.03 -0.03 -0.01 14 1 0.01 -0.55 0.00 -0.01 0.54 0.00 0.01 -0.43 0.00 15 1 -0.27 0.16 -0.08 0.28 -0.16 0.08 0.26 -0.15 0.07 16 1 0.00 -0.29 0.00 0.00 0.30 0.00 0.00 0.46 0.00 40 41 42 AG AG AU Frequencies -- 3284.6589 3361.7890 3361.8208 Red. masses -- 1.0804 1.1154 1.1154 Frc consts -- 6.8678 7.4272 7.4272 IR Inten -- 0.0000 0.0000 44.3871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.01 0.04 -0.06 0.01 -0.04 0.06 -0.01 2 6 0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 1 0.00 0.47 0.00 0.01 0.44 0.00 -0.01 -0.44 0.00 4 1 0.27 -0.15 0.08 -0.46 0.25 -0.13 0.46 -0.25 0.13 5 1 0.01 -0.42 0.00 0.00 0.08 0.00 0.00 -0.09 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 9 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 6 0.03 0.03 0.01 -0.04 0.06 -0.01 -0.04 0.06 -0.01 14 1 -0.01 0.42 0.00 0.00 -0.08 0.00 0.00 -0.09 0.00 15 1 -0.27 0.15 -0.08 0.46 -0.25 0.13 0.46 -0.25 0.13 16 1 0.00 -0.47 0.00 -0.01 -0.44 0.00 -0.01 -0.44 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 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 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 113.467731323.204931340.13709 X 0.99998 0.00414 0.00570 Y -0.00386 0.99889 -0.04702 Z -0.00589 0.04700 0.99888 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76333 0.06546 0.06463 Rotational constants (GHZ): 15.90533 1.36392 1.34668 3 imaginary frequencies ignored. Zero-point vibrational energy 375067.9 (Joules/Mol) 89.64337 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.59 431.03 482.98 594.23 817.10 (Kelvin) 887.27 1056.60 1274.72 1277.03 1297.29 1316.92 1413.75 1430.20 1441.39 1469.64 1486.74 1707.95 1768.98 1803.58 1870.48 1901.52 1914.47 1940.94 2098.21 2101.77 2145.21 2165.97 2574.18 2577.28 4527.48 4539.03 4593.12 4621.34 4708.14 4709.11 4725.59 4725.89 4836.86 4836.90 Zero-point correction= 0.142856 (Hartree/Particle) Thermal correction to Energy= 0.148449 Thermal correction to Enthalpy= 0.149393 Thermal correction to Gibbs Free Energy= 0.113584 Sum of electronic and zero-point Energies= -234.466691 Sum of electronic and thermal Energies= -234.461098 Sum of electronic and thermal Enthalpies= -234.460154 Sum of electronic and thermal Free Energies= -234.495963 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.153 20.851 75.365 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.800 Vibrational 91.375 14.889 9.436 Vibration 1 0.605 1.946 3.378 Vibration 2 0.692 1.674 1.419 Vibration 3 0.717 1.604 1.233 Vibration 4 0.777 1.442 0.916 Vibration 5 0.924 1.101 0.508 Vibration 6 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.568871D-52 -52.244986 -120.298526 Total V=0 0.291060D+14 13.463983 31.001967 Vib (Bot) 0.121212D-64 -64.916454 -149.475659 Vib (Bot) 1 0.197230D+01 0.294973 0.679200 Vib (Bot) 2 0.634955D+00 -0.197257 -0.454202 Vib (Bot) 3 0.554644D+00 -0.255986 -0.589429 Vib (Bot) 4 0.427401D+00 -0.369165 -0.850033 Vib (Bot) 5 0.271558D+00 -0.566138 -1.303580 Vib (Bot) 6 0.237968D+00 -0.623482 -1.435619 Vib (V=0) 0.620176D+01 0.792515 1.824833 Vib (V=0) 1 0.253469D+01 0.403925 0.930071 Vib (V=0) 2 0.130819D+01 0.116670 0.268643 Vib (V=0) 3 0.124675D+01 0.095778 0.220537 Vib (V=0) 4 0.115778D+01 0.063625 0.146502 Vib (V=0) 5 0.106898D+01 0.028972 0.066709 Vib (V=0) 6 0.105374D+01 0.022734 0.052346 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160572D+06 5.205671 11.986500 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010377691 -0.004742538 -0.002937835 2 6 0.019034707 -0.001574709 0.007180126 3 1 -0.000128188 -0.010017366 0.000021935 4 1 -0.008663559 0.004420312 -0.002541653 5 1 -0.000419747 0.010248485 -0.000314342 6 6 -0.003641572 0.008506734 -0.012490307 7 6 0.003641572 -0.008506734 0.012490307 8 1 -0.000975769 -0.008108446 0.001376089 9 1 0.002843669 0.002113333 0.007755326 10 1 -0.002843669 -0.002113333 -0.007755326 11 1 0.000975769 0.008108446 -0.001376089 12 6 -0.019034707 0.001574709 -0.007180126 13 6 0.010377691 0.004742538 0.002937835 14 1 0.000419747 -0.010248485 0.000314342 15 1 0.008663559 -0.004420312 0.002541653 16 1 0.000128188 0.010017366 -0.000021935 ------------------------------------------------------------------- Cartesian Forces: Max 0.019034707 RMS 0.007201921 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 --- -0.00274 -0.00139 -0.00124 0.00098 0.00837 Eigenvalues --- 0.00918 0.01102 0.02615 0.02812 0.03096 Eigenvalues --- 0.04220 0.04469 0.05696 0.06008 0.06439 Eigenvalues --- 0.07302 0.07956 0.08194 0.08395 0.11494 Eigenvalues --- 0.12522 0.14055 0.14976 0.16560 0.16910 Eigenvalues --- 0.19981 0.21096 0.24734 0.31954 0.44744 Eigenvalues --- 0.52834 0.59626 0.62774 0.72276 0.79105 Eigenvalues --- 0.85642 0.88194 0.90577 1.00353 1.01668 Eigenvalues --- 1.62032 1.62140 Eigenvalue 1 is -2.74D-03 should be greater than 0.000000 Eigenvector: Z16 Z3 Z14 Z5 Z13 1 0.46937 0.46937 -0.42028 -0.42028 0.16933 Z1 Z12 Z2 Z15 Z4 1 0.16933 -0.12290 -0.12290 0.10513 0.10513 Eigenvalue 2 is -1.39D-03 should be greater than 0.000000 Eigenvector: Y4 Y15 Y9 Y10 X3 1 0.34979 0.34979 -0.26887 -0.26887 -0.25836 X16 X5 X14 Y6 Y7 1 -0.25836 0.23019 0.23019 -0.18051 -0.18051 Eigenvalue 3 is -1.24D-03 should be greater than 0.000000 Eigenvector: Z5 Z14 Z11 Z8 Z3 1 0.31508 -0.31508 -0.28694 0.28694 -0.28310 Z16 Y10 Y9 X16 X3 1 0.28310 -0.26095 0.26095 -0.21679 0.21679 Quadratic step=3.265D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.443D-04. Angle between NR and scaled steps= 2.58 degrees. Angle between quadratic step and forces= 73.87 degrees. ClnCor: largest displacement from symmetrization is 2.01D-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 -0.739723 -0.000506 0.740329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.58649 -0.01038 0.00000 -0.07053 -0.07018 -5.65667 Y1 -0.41375 -0.00474 0.00000 -0.00751 -0.01103 -0.42478 Z1 -0.27690 -0.00294 0.00000 0.01874 0.01677 -0.26013 X2 -3.53417 0.01903 0.00000 -0.01671 -0.01734 -3.55150 Y2 0.85827 -0.00157 0.00000 -0.01162 -0.01368 0.84459 Z2 0.31953 0.00718 0.00000 -0.02758 -0.02920 0.29033 X3 -5.62171 -0.00013 0.00000 -0.09380 -0.09221 -5.71392 Y3 -2.44419 -0.01002 0.00000 -0.03257 -0.03611 -2.48030 Z3 -0.29068 0.00002 0.00000 0.04947 0.04818 -0.24251 X4 -7.31883 -0.00866 0.00000 -0.08615 -0.08620 -7.40503 Y4 0.51883 0.00442 0.00000 0.02160 0.01686 0.53569 Z4 -0.77053 -0.00254 0.00000 0.02833 0.02538 -0.74515 X5 -3.57207 -0.00042 0.00000 -0.01195 -0.01380 -3.58588 Y5 2.89299 0.01025 0.00000 0.01546 0.01337 2.90636 Z5 0.31248 -0.00031 0.00000 -0.06795 -0.07028 0.24220 X6 -1.02777 -0.00364 0.00000 -0.02459 -0.02474 -1.05251 Y6 -0.32078 0.00851 0.00000 -0.01006 -0.01037 -0.33114 Z6 0.99664 -0.01249 0.00000 -0.03567 -0.03595 0.96069 X7 1.02777 0.00364 0.00000 0.02459 0.02474 1.05251 Y7 0.32078 -0.00851 0.00000 0.01006 0.01037 0.33114 Z7 -0.99664 0.01249 0.00000 0.03567 0.03595 -0.96069 X8 -1.22740 -0.00098 0.00000 -0.03178 -0.03073 -1.25813 Y8 -2.35600 -0.00811 0.00000 -0.03474 -0.03513 -2.39113 Z8 1.13867 0.00138 0.00000 -0.05370 -0.05336 1.08532 X9 -0.39693 0.00284 0.00000 -0.04971 -0.05096 -0.44790 Y9 0.37339 0.00211 0.00000 -0.05249 -0.05179 0.32159 Z9 2.82104 0.00776 0.00000 0.01794 0.01767 2.83871 X10 0.39693 -0.00284 0.00000 0.04971 0.05096 0.44790 Y10 -0.37339 -0.00211 0.00000 0.05249 0.05179 -0.32159 Z10 -2.82104 -0.00776 0.00000 -0.01794 -0.01767 -2.83871 X11 1.22740 0.00098 0.00000 0.03178 0.03073 1.25813 Y11 2.35600 0.00811 0.00000 0.03474 0.03513 2.39113 Z11 -1.13867 -0.00138 0.00000 0.05370 0.05336 -1.08532 X12 3.53417 -0.01903 0.00000 0.01671 0.01734 3.55150 Y12 -0.85827 0.00157 0.00000 0.01162 0.01368 -0.84459 Z12 -0.31953 -0.00718 0.00000 0.02758 0.02920 -0.29033 X13 5.58649 0.01038 0.00000 0.07053 0.07018 5.65667 Y13 0.41375 0.00474 0.00000 0.00751 0.01103 0.42478 Z13 0.27690 0.00294 0.00000 -0.01874 -0.01677 0.26013 X14 3.57207 0.00042 0.00000 0.01195 0.01380 3.58588 Y14 -2.89299 -0.01025 0.00000 -0.01546 -0.01337 -2.90636 Z14 -0.31248 0.00031 0.00000 0.06795 0.07028 -0.24220 X15 7.31883 0.00866 0.00000 0.08615 0.08620 7.40503 Y15 -0.51883 -0.00442 0.00000 -0.02160 -0.01686 -0.53569 Z15 0.77053 0.00254 0.00000 -0.02833 -0.02538 0.74515 X16 5.62171 0.00013 0.00000 0.09380 0.09221 5.71392 Y16 2.44419 0.01002 0.00000 0.03257 0.03611 2.48030 Z16 0.29068 -0.00002 0.00000 -0.04947 -0.04818 0.24251 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 2 minutes 48.9 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 05:23:36 2014.