Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74712/Gau-19513.inp -scrdir=/home/scan-user-1/run/74712/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 19514. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 15-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4052442.cx1b/rwf --------------------- # freq b3lyp/6-31g(d) --------------------- 1/10=4,30=1,38=1/1,3; 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=-5/1,2,3; 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; --------------------- Reactant Anti 2 B3LYP --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.88114 0.07776 -0.48701 C 0.38641 0.01582 -0.6744 C -0.38641 -0.01582 0.6744 C -1.88114 -0.07776 0.48701 C -2.75587 0.83816 0.92927 C 2.75587 -0.83816 -0.92927 H -3.82445 0.73958 0.76023 H -2.43199 1.71897 1.48037 H -2.25309 -0.94573 -0.06172 H -0.12162 0.86939 1.26944 H -0.04628 -0.89428 1.24357 H 0.12162 -0.86939 -1.26944 H 0.04628 0.89428 -1.24357 H 2.25309 0.94573 0.06172 H 3.82445 -0.73958 -0.76023 H 2.43199 -1.71897 -1.48037 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 1.881141 0.077762 -0.487013 2 6 0 0.386410 0.015824 -0.674396 3 6 0 -0.386410 -0.015824 0.674396 4 6 0 -1.881141 -0.077762 0.487013 5 6 0 -2.755867 0.838156 0.929271 6 6 0 2.755867 -0.838156 -0.929271 7 1 0 -3.824445 0.739583 0.760233 8 1 0 -2.431991 1.718969 1.480368 9 1 0 -2.253093 -0.945733 -0.061723 10 1 0 -0.121618 0.869389 1.269444 11 1 0 -0.046282 -0.894279 1.243567 12 1 0 0.121618 -0.869389 -1.269444 13 1 0 0.046282 0.894279 -1.243567 14 1 0 2.253093 0.945733 0.061723 15 1 0 3.824445 -0.739583 -0.760233 16 1 0 2.431991 -1.718969 -1.480368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507703 0.000000 3 C 2.549395 1.554829 0.000000 4 C 3.889432 2.549395 1.507703 0.000000 5 C 4.907739 3.622414 2.531515 1.341508 0.000000 6 C 1.341508 2.531515 3.622414 4.907739 6.053380 7 H 5.877699 4.507026 3.521092 2.125825 1.086347 8 H 5.016698 3.935365 2.800625 2.125660 1.088318 9 H 4.280222 2.875228 2.211585 1.092169 2.101692 10 H 2.779003 2.182929 1.098999 2.145976 2.656306 11 H 2.766718 2.166585 1.100603 2.146108 3.231403 12 H 2.145976 1.098999 2.182929 2.779003 4.003745 13 H 2.146108 1.100603 2.166585 2.766718 3.546324 14 H 1.092169 2.211585 2.875228 4.280222 5.084672 15 H 2.125825 3.521092 4.507026 5.877699 6.974539 16 H 2.125660 2.800625 3.935365 5.016698 6.265710 6 7 8 9 10 6 C 0.000000 7 H 6.974539 0.000000 8 H 6.265710 1.848437 0.000000 9 H 5.084672 2.446436 3.083940 0.000000 10 H 4.003745 3.739930 2.470647 3.099977 0.000000 11 H 3.546324 4.144591 3.546371 2.564458 1.765466 12 H 2.656306 4.720148 4.558726 2.665271 3.086821 13 H 3.231403 4.361384 3.773827 3.173251 2.518737 14 H 2.101692 6.121020 4.955851 4.888619 2.665271 15 H 1.086347 7.937586 7.085744 6.121020 4.720148 16 H 1.088318 7.085744 6.651594 4.955851 4.558726 11 12 13 14 15 11 H 0.000000 12 H 2.518737 0.000000 13 H 3.064856 1.765466 0.000000 14 H 3.173251 3.099977 2.564458 0.000000 15 H 4.361384 3.739930 4.144591 2.446436 0.000000 16 H 3.773827 2.470647 3.546371 3.083940 1.848437 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 1.881141 0.077762 -0.487013 2 6 0 0.386410 0.015824 -0.674396 3 6 0 -0.386410 -0.015824 0.674396 4 6 0 -1.881141 -0.077762 0.487013 5 6 0 -2.755867 0.838156 0.929271 6 6 0 2.755867 -0.838156 -0.929271 7 1 0 -3.824445 0.739583 0.760233 8 1 0 -2.431991 1.718969 1.480368 9 1 0 -2.253093 -0.945733 -0.061723 10 1 0 -0.121618 0.869389 1.269444 11 1 0 -0.046282 -0.894279 1.243567 12 1 0 0.121618 -0.869389 -1.269444 13 1 0 0.046282 0.894279 -1.243567 14 1 0 2.253093 0.945733 0.061723 15 1 0 3.824445 -0.739583 -0.760233 16 1 0 2.431991 -1.718969 -1.480368 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3047735 1.3223668 1.3014053 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7629855721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) (AU) (AG) (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. 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. Keep R1 ints in memory in canonical form, NReq=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611515694 A.U. after 13 cycles Convg = 0.3806D-08 -V/T = 2.0106 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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 canonical form, NReq=19463325. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 6.41D+01 4.83D+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= 7.47D+00 6.43D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.02D-01 7.46D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 2.09D-03 8.34D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 5.31D-06 2.98D-04. 22 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 5.59D-09 1.32D-05. 5 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 5.25D-12 2.84D-07. 1 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 4.67D-15 9.44D-09. Inverted reduced A of dimension 163 with in-core refinement. Isotropic polarizability for W= 0.000000 63.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (AU) (AG) (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) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (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 -- -10.18864 -10.18863 -10.18830 -10.18814 -10.17731 Alpha occ. eigenvalues -- -10.17731 -0.80668 -0.76607 -0.70772 -0.63036 Alpha occ. eigenvalues -- -0.55591 -0.54779 -0.47365 -0.45725 -0.43829 Alpha occ. eigenvalues -- -0.40096 -0.39928 -0.37901 -0.35117 -0.33864 Alpha occ. eigenvalues -- -0.32958 -0.25785 -0.24558 Alpha virt. eigenvalues -- 0.01832 0.02526 0.11000 0.11397 0.12787 Alpha virt. eigenvalues -- 0.14726 0.15029 0.15783 0.18704 0.18711 Alpha virt. eigenvalues -- 0.19091 0.20530 0.24112 0.29556 0.30995 Alpha virt. eigenvalues -- 0.37348 0.37514 0.48861 0.51799 0.53036 Alpha virt. eigenvalues -- 0.53157 0.54777 0.57954 0.60423 0.60673 Alpha virt. eigenvalues -- 0.65023 0.66906 0.67555 0.68323 0.70119 Alpha virt. eigenvalues -- 0.74341 0.76073 0.79360 0.83426 0.84959 Alpha virt. eigenvalues -- 0.86778 0.87485 0.90090 0.90107 0.93107 Alpha virt. eigenvalues -- 0.93214 0.95810 0.96508 0.99187 1.10017 Alpha virt. eigenvalues -- 1.16964 1.18356 1.30254 1.30256 1.33228 Alpha virt. eigenvalues -- 1.37822 1.47356 1.48582 1.61179 1.62088 Alpha virt. eigenvalues -- 1.67639 1.71068 1.75131 1.85297 1.89886 Alpha virt. eigenvalues -- 1.91095 1.93658 1.98516 1.99706 2.01663 Alpha virt. eigenvalues -- 2.08209 2.13082 2.19556 2.22720 2.24831 Alpha virt. eigenvalues -- 2.34235 2.35394 2.41093 2.45433 2.51894 Alpha virt. eigenvalues -- 2.59005 2.60866 2.77743 2.77956 2.84272 Alpha virt. eigenvalues -- 2.92891 4.09989 4.12385 4.18470 4.31856 Alpha virt. eigenvalues -- 4.39250 4.51218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.776507 0.387341 -0.040339 0.003821 -0.000047 0.681171 2 C 0.387341 5.055143 0.350279 -0.040339 -0.001364 -0.032074 3 C -0.040339 0.350279 5.055143 0.387341 -0.032074 -0.001364 4 C 0.003821 -0.040339 0.387341 4.776507 0.681171 -0.000047 5 C -0.000047 -0.001364 -0.032074 0.681171 5.010238 -0.000001 6 C 0.681171 -0.032074 -0.001364 -0.000047 -0.000001 5.010238 7 H 0.000002 -0.000100 0.004771 -0.024723 0.365539 0.000000 8 H -0.000006 0.000176 -0.011995 -0.034855 0.368684 0.000000 9 H 0.000032 -0.002126 -0.056662 0.366843 -0.046998 0.000000 10 H -0.002023 -0.038190 0.367656 -0.037631 -0.006633 0.000077 11 H 0.000582 -0.043650 0.363029 -0.032546 0.000675 0.001536 12 H -0.037631 0.367656 -0.038190 -0.002023 0.000077 -0.006633 13 H -0.032546 0.363029 -0.043650 0.000582 0.001536 0.000675 14 H 0.366843 -0.056662 -0.002126 0.000032 0.000000 -0.046998 15 H -0.024723 0.004771 -0.000100 0.000002 0.000000 0.365539 16 H -0.034855 -0.011995 0.000176 -0.000006 0.000000 0.368684 7 8 9 10 11 12 1 C 0.000002 -0.000006 0.000032 -0.002023 0.000582 -0.037631 2 C -0.000100 0.000176 -0.002126 -0.038190 -0.043650 0.367656 3 C 0.004771 -0.011995 -0.056662 0.367656 0.363029 -0.038190 4 C -0.024723 -0.034855 0.366843 -0.037631 -0.032546 -0.002023 5 C 0.365539 0.368684 -0.046998 -0.006633 0.000675 0.000077 6 C 0.000000 0.000000 0.000000 0.000077 0.001536 -0.006633 7 H 0.567448 -0.043787 -0.007886 0.000054 -0.000201 0.000005 8 H -0.043787 0.573785 0.005959 0.006896 0.000149 0.000018 9 H -0.007886 0.005959 0.608932 0.005321 -0.001814 0.004015 10 H 0.000054 0.006896 0.005321 0.597014 -0.035284 0.005240 11 H -0.000201 0.000149 -0.001814 -0.035284 0.595485 -0.004479 12 H 0.000005 0.000018 0.004015 0.005240 -0.004479 0.597014 13 H -0.000046 0.000056 -0.000164 -0.004479 0.006168 -0.035284 14 H 0.000000 0.000000 0.000006 0.004015 -0.000164 0.005321 15 H 0.000000 0.000000 0.000000 0.000005 -0.000046 0.000054 16 H 0.000000 0.000000 0.000000 0.000018 0.000056 0.006896 13 14 15 16 1 C -0.032546 0.366843 -0.024723 -0.034855 2 C 0.363029 -0.056662 0.004771 -0.011995 3 C -0.043650 -0.002126 -0.000100 0.000176 4 C 0.000582 0.000032 0.000002 -0.000006 5 C 0.001536 0.000000 0.000000 0.000000 6 C 0.000675 -0.046998 0.365539 0.368684 7 H -0.000046 0.000000 0.000000 0.000000 8 H 0.000056 0.000000 0.000000 0.000000 9 H -0.000164 0.000006 0.000000 0.000000 10 H -0.004479 0.004015 0.000005 0.000018 11 H 0.006168 -0.000164 -0.000046 0.000056 12 H -0.035284 0.005321 0.000054 0.006896 13 H 0.595485 -0.001814 -0.000201 0.000149 14 H -0.001814 0.608932 -0.007886 0.005959 15 H -0.000201 -0.007886 0.567448 -0.043787 16 H 0.000149 0.005959 -0.043787 0.573785 Mulliken atomic charges: 1 1 C -0.044131 2 C -0.301893 3 C -0.301893 4 C -0.044131 5 C -0.340805 6 C -0.340805 7 H 0.138923 8 H 0.134920 9 H 0.124542 10 H 0.137942 11 H 0.150502 12 H 0.137942 13 H 0.150502 14 H 0.124542 15 H 0.138923 16 H 0.134920 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080411 2 C -0.013449 3 C -0.013449 4 C 0.080411 5 C -0.066962 6 C -0.066962 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.069476 2 C 0.105020 3 C 0.105020 4 C 0.069476 5 C -0.109209 6 C -0.109209 7 H 0.014542 8 H 0.018752 9 H -0.012920 10 H -0.041535 11 H -0.044126 12 H -0.041535 13 H -0.044126 14 H -0.012920 15 H 0.014542 16 H 0.018752 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.056556 2 C 0.019359 3 C 0.019359 4 C 0.056556 5 C -0.075915 6 C -0.075915 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 933.7886 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= -37.7702 YY= -37.0117 ZZ= -39.9522 XY= 0.3163 XZ= 0.9172 YZ= 1.9893 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4745 YY= 1.2330 ZZ= -1.7075 XY= 0.3163 XZ= 0.9172 YZ= 1.9893 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= -899.8940 YYYY= -133.4883 ZZZZ= -199.4761 XXXY= 81.9186 XXXZ= 146.1649 YYYX= 89.1963 YYYZ= -31.3660 ZZZX= 157.2723 ZZZY= -34.3655 XXYY= -181.6164 XXZZ= -208.9136 YYZZ= -48.9045 XXYZ= 0.3318 YYXZ= 43.0166 ZZXY= 24.7905 N-N= 2.107629855721D+02 E-N=-9.634323717720D+02 KE= 2.321487340971D+02 Symmetry AG KE= 1.176371756479D+02 Symmetry AU KE= 1.145115584492D+02 Exact polarizability: 86.291 -15.578 59.651 -9.495 14.335 45.046 Approx polarizability: 105.872 -24.849 92.442 -10.378 22.624 62.636 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 --- -0.0008 -0.0005 0.0005 25.1354 36.2761 84.2329 Low frequencies --- 102.1978 116.0418 147.2024 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 -- 102.1978 116.0418 146.1406 Red. masses -- 2.7450 2.7144 2.4897 Frc consts -- 0.0169 0.0215 0.0313 IR Inten -- 0.1131 0.0130 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.01 0.01 -0.05 0.08 -0.04 0.11 -0.07 2 6 0.04 0.19 0.01 0.00 -0.02 0.14 -0.04 0.14 -0.02 3 6 0.04 0.19 0.01 0.00 -0.02 0.14 0.04 -0.14 0.02 4 6 0.05 -0.03 0.01 0.01 -0.05 0.08 0.04 -0.11 0.07 5 6 -0.10 -0.16 -0.02 -0.01 0.07 -0.21 0.11 0.04 -0.11 6 6 -0.10 -0.16 -0.02 -0.01 0.07 -0.21 -0.11 -0.04 0.11 7 1 -0.08 -0.35 -0.02 0.00 0.04 -0.27 0.10 0.10 -0.10 8 1 -0.24 -0.09 -0.05 -0.04 0.20 -0.40 0.18 0.12 -0.28 9 1 0.19 -0.11 0.04 0.04 -0.18 0.26 -0.01 -0.18 0.22 10 1 -0.07 0.26 -0.04 -0.03 0.01 0.12 0.07 -0.25 0.17 11 1 0.15 0.27 0.06 0.01 0.00 0.17 0.09 -0.24 -0.17 12 1 -0.07 0.26 -0.04 -0.03 0.01 0.12 -0.07 0.25 -0.17 13 1 0.15 0.27 0.06 0.01 0.00 0.17 -0.09 0.24 0.17 14 1 0.19 -0.11 0.04 0.04 -0.18 0.26 0.01 0.18 -0.22 15 1 -0.08 -0.35 -0.02 0.00 0.04 -0.27 -0.10 -0.10 0.10 16 1 -0.24 -0.09 -0.05 -0.04 0.20 -0.40 -0.18 -0.12 0.28 4 5 6 AU AG AG Frequencies -- 224.4548 348.5497 397.8463 Red. masses -- 1.7157 2.4826 1.9828 Frc consts -- 0.0509 0.1777 0.1849 IR Inten -- 0.1734 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.09 -0.15 0.00 0.08 -0.07 -0.10 -0.08 2 6 -0.01 0.03 -0.13 -0.09 -0.06 -0.02 -0.08 0.03 -0.06 3 6 -0.01 0.03 -0.13 0.09 0.06 0.02 0.08 -0.03 0.06 4 6 -0.03 -0.06 0.09 0.15 0.00 -0.08 0.07 0.10 0.08 5 6 0.03 0.03 0.03 0.15 -0.05 -0.03 -0.10 0.00 -0.03 6 6 0.03 0.03 0.03 -0.15 0.05 0.03 0.10 0.00 0.03 7 1 0.00 -0.03 0.28 0.17 0.06 -0.21 -0.04 -0.17 -0.29 8 1 0.13 0.18 -0.26 0.14 -0.19 0.19 -0.38 0.02 0.10 9 1 -0.11 -0.22 0.38 0.23 0.11 -0.32 0.14 0.14 -0.04 10 1 -0.01 0.07 -0.18 0.06 0.15 -0.10 0.26 -0.14 0.14 11 1 0.08 0.08 -0.10 0.17 0.14 0.10 0.03 -0.15 -0.11 12 1 -0.01 0.07 -0.18 -0.06 -0.15 0.10 -0.26 0.14 -0.14 13 1 0.08 0.08 -0.10 -0.17 -0.14 -0.10 -0.03 0.15 0.11 14 1 -0.11 -0.22 0.38 -0.23 -0.11 0.32 -0.14 -0.14 0.04 15 1 0.00 -0.03 0.28 -0.17 -0.06 0.21 0.04 0.17 0.29 16 1 0.13 0.18 -0.26 -0.14 0.19 -0.19 0.38 -0.02 -0.10 7 8 9 AU AG AU Frequencies -- 464.0370 621.8603 666.4528 Red. masses -- 1.9620 1.5500 1.4874 Frc consts -- 0.2489 0.3532 0.3892 IR Inten -- 2.9021 0.0000 20.2044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 -0.07 0.07 0.08 -0.09 -0.01 -0.05 0.12 2 6 -0.08 0.07 0.06 0.02 0.01 -0.05 0.01 0.00 -0.06 3 6 -0.08 0.07 0.06 -0.02 -0.01 0.05 0.01 0.00 -0.06 4 6 -0.04 -0.10 -0.07 -0.07 -0.08 0.09 -0.01 -0.05 0.12 5 6 0.11 -0.01 0.00 -0.03 0.03 -0.01 -0.01 0.02 -0.01 6 6 0.11 -0.01 0.00 0.03 -0.03 0.01 -0.01 0.02 -0.01 7 1 0.07 0.27 0.05 0.00 0.34 -0.37 0.04 0.22 -0.44 8 1 0.36 -0.14 0.06 0.01 -0.16 0.27 -0.09 -0.13 0.27 9 1 -0.02 -0.05 -0.15 -0.08 0.10 -0.19 -0.02 0.12 -0.16 10 1 -0.29 0.20 -0.03 -0.12 0.09 -0.06 0.02 0.08 -0.19 11 1 0.04 0.20 0.19 0.15 0.10 0.12 0.21 0.10 -0.03 12 1 -0.29 0.20 -0.03 0.12 -0.09 0.06 0.02 0.08 -0.19 13 1 0.04 0.20 0.19 -0.15 -0.10 -0.12 0.21 0.10 -0.03 14 1 -0.02 -0.05 -0.15 0.08 -0.10 0.19 -0.02 0.12 -0.16 15 1 0.07 0.27 0.05 0.00 -0.34 0.37 0.04 0.22 -0.44 16 1 0.36 -0.14 0.06 -0.01 0.16 -0.27 -0.09 -0.13 0.27 10 11 12 AU AU AG Frequencies -- 790.1577 930.1010 933.8256 Red. masses -- 1.2142 2.1769 1.3631 Frc consts -- 0.4467 1.1096 0.7003 IR Inten -- 4.2787 0.9993 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.03 -0.09 -0.03 -0.04 0.02 0.02 -0.02 2 6 -0.03 0.08 -0.01 0.17 0.00 0.03 -0.02 -0.01 -0.04 3 6 -0.03 0.08 -0.01 0.17 0.00 0.03 0.02 0.01 0.04 4 6 0.00 -0.03 0.03 -0.09 -0.03 -0.04 -0.02 -0.02 0.02 5 6 0.01 -0.01 -0.01 -0.12 0.00 0.00 -0.02 0.05 -0.10 6 6 0.01 -0.01 -0.01 -0.12 0.00 0.00 0.02 -0.05 0.10 7 1 0.01 0.10 -0.05 -0.19 0.43 0.20 -0.10 -0.09 0.50 8 1 0.09 -0.06 0.01 0.28 -0.08 -0.09 0.10 -0.27 0.34 9 1 0.08 -0.03 -0.03 0.02 -0.08 -0.04 0.08 -0.03 -0.03 10 1 0.04 -0.22 0.40 0.21 -0.01 0.02 0.09 -0.01 0.05 11 1 -0.02 -0.21 -0.45 0.19 0.00 0.02 0.02 -0.02 -0.01 12 1 0.04 -0.22 0.40 0.21 -0.01 0.02 -0.09 0.01 -0.05 13 1 -0.02 -0.21 -0.45 0.19 0.00 0.02 -0.02 0.02 0.01 14 1 0.08 -0.03 -0.03 0.02 -0.08 -0.04 -0.08 0.03 0.03 15 1 0.01 0.10 -0.05 -0.19 0.43 0.20 0.10 0.09 -0.50 16 1 0.09 -0.06 0.01 0.28 -0.08 -0.09 -0.10 0.27 -0.34 13 14 15 AU AG AG Frequencies -- 935.4707 936.7826 996.8195 Red. masses -- 1.3666 1.4409 1.9530 Frc consts -- 0.7046 0.7450 1.1434 IR Inten -- 72.1576 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.03 -0.02 0.01 -0.03 -0.05 0.00 -0.06 2 6 -0.01 0.00 0.00 0.04 0.05 0.08 0.16 -0.09 -0.04 3 6 -0.01 0.00 0.00 -0.04 -0.05 -0.08 -0.16 0.09 0.04 4 6 0.01 0.02 -0.03 0.02 -0.01 0.03 0.05 0.00 0.06 5 6 0.00 -0.06 0.10 0.07 0.05 -0.03 0.06 -0.02 -0.02 6 6 0.00 -0.06 0.10 -0.07 -0.05 0.03 -0.06 0.02 0.02 7 1 0.06 0.22 -0.44 0.10 -0.41 -0.02 0.09 -0.02 -0.18 8 1 0.03 0.25 -0.41 -0.33 0.02 0.25 0.01 -0.13 0.18 9 1 0.00 -0.01 0.02 -0.21 0.10 0.02 0.18 -0.11 0.15 10 1 -0.01 0.01 -0.01 -0.22 0.05 -0.14 -0.03 -0.09 0.23 11 1 -0.02 0.00 0.01 0.06 0.07 0.04 -0.47 -0.11 -0.07 12 1 -0.01 0.01 -0.01 0.22 -0.05 0.14 0.03 0.09 -0.23 13 1 -0.02 0.00 0.01 -0.06 -0.07 -0.04 0.47 0.11 0.07 14 1 0.00 -0.01 0.02 0.21 -0.10 -0.02 -0.18 0.11 -0.15 15 1 0.06 0.22 -0.44 -0.10 0.41 0.02 -0.09 0.02 0.18 16 1 0.03 0.25 -0.41 0.33 -0.02 -0.25 -0.01 0.13 -0.18 16 17 18 AG AU AG Frequencies -- 1021.9336 1032.8260 1040.5491 Red. masses -- 2.3919 1.0883 1.2954 Frc consts -- 1.4718 0.6840 0.8264 IR Inten -- 0.0000 20.4327 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.03 -0.02 -0.04 0.04 0.00 -0.04 0.08 2 6 -0.06 -0.06 0.23 0.01 0.00 0.00 -0.02 0.04 -0.05 3 6 0.06 0.06 -0.23 0.01 0.00 0.00 0.02 -0.04 0.05 4 6 -0.01 -0.02 0.03 -0.02 -0.04 0.04 0.00 0.04 -0.08 5 6 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.01 6 6 0.03 0.00 0.02 0.01 0.01 0.00 0.00 0.00 -0.01 7 1 -0.03 0.23 -0.16 -0.01 -0.16 0.17 0.01 0.09 -0.16 8 1 0.07 -0.18 0.21 -0.04 0.20 -0.27 -0.05 -0.13 0.26 9 1 0.05 -0.13 0.17 -0.04 0.29 -0.46 -0.11 -0.28 0.50 10 1 0.29 -0.06 -0.15 -0.07 -0.01 0.05 -0.04 0.05 -0.05 11 1 -0.05 -0.05 -0.33 0.12 0.02 -0.02 0.09 0.02 0.09 12 1 -0.29 0.06 0.15 -0.07 -0.01 0.05 0.04 -0.05 0.05 13 1 0.05 0.05 0.33 0.12 0.02 -0.02 -0.09 -0.02 -0.09 14 1 -0.05 0.13 -0.17 -0.04 0.29 -0.46 0.11 0.28 -0.50 15 1 0.03 -0.23 0.16 -0.01 -0.16 0.17 -0.01 -0.09 0.16 16 1 -0.07 0.18 -0.21 -0.04 0.20 -0.27 0.05 0.13 -0.26 19 20 21 AU AG AU Frequencies -- 1066.2527 1200.8891 1247.2617 Red. masses -- 1.3512 2.1097 1.4101 Frc consts -- 0.9051 1.7925 1.2924 IR Inten -- 10.1000 0.0000 0.5321 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.06 0.11 0.08 0.06 -0.08 -0.06 -0.01 2 6 -0.07 0.00 -0.02 -0.07 -0.12 -0.06 0.05 0.06 0.00 3 6 -0.07 0.00 -0.02 0.07 0.12 0.06 0.05 0.06 0.00 4 6 0.05 0.03 0.06 -0.11 -0.08 -0.06 -0.08 -0.06 -0.01 5 6 -0.03 -0.03 -0.03 0.07 0.03 0.02 0.05 0.01 0.01 6 6 -0.03 -0.03 -0.03 -0.07 -0.03 -0.02 0.05 0.01 0.01 7 1 -0.07 0.16 0.13 0.11 -0.23 -0.13 0.08 -0.13 -0.11 8 1 0.26 -0.08 -0.12 -0.24 0.12 0.05 -0.12 0.05 0.03 9 1 0.38 0.03 -0.16 -0.32 -0.01 -0.03 -0.11 -0.01 -0.07 10 1 0.23 0.02 -0.19 0.31 -0.07 0.22 0.42 -0.02 -0.04 11 1 -0.28 -0.01 0.10 -0.01 -0.07 -0.19 -0.46 -0.04 0.15 12 1 0.23 0.02 -0.19 -0.31 0.07 -0.22 0.42 -0.02 -0.04 13 1 -0.28 -0.01 0.10 0.01 0.07 0.19 -0.46 -0.04 0.15 14 1 0.38 0.03 -0.16 0.32 0.01 0.03 -0.11 -0.01 -0.07 15 1 -0.07 0.16 0.13 -0.11 0.23 0.13 0.08 -0.13 -0.11 16 1 0.26 -0.08 -0.12 0.24 -0.12 -0.05 -0.12 0.05 0.03 22 23 24 AU AG AG Frequencies -- 1287.7683 1319.2321 1335.3319 Red. masses -- 1.2812 1.1268 1.2549 Frc consts -- 1.2519 1.1554 1.3184 IR Inten -- 7.3543 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 -0.01 0.02 0.02 0.03 0.05 0.03 2 6 0.07 0.00 -0.06 0.02 -0.04 0.01 0.00 0.05 0.00 3 6 0.07 0.00 -0.06 -0.02 0.04 -0.01 0.00 -0.05 0.00 4 6 0.03 0.00 0.04 0.01 -0.02 -0.02 -0.03 -0.05 -0.03 5 6 -0.02 -0.02 -0.02 -0.01 0.04 0.02 0.01 0.06 0.03 6 6 -0.02 -0.02 -0.02 0.01 -0.04 -0.02 -0.01 -0.06 -0.03 7 1 -0.04 0.11 0.01 -0.02 0.06 0.04 0.02 -0.03 -0.01 8 1 0.06 -0.06 0.00 -0.15 0.09 0.04 -0.21 0.13 0.05 9 1 -0.17 0.10 0.02 0.29 -0.14 -0.02 0.45 -0.22 -0.10 10 1 -0.43 -0.03 0.22 -0.29 -0.03 0.21 0.20 0.02 -0.20 11 1 -0.39 0.00 0.20 0.37 0.00 -0.30 -0.20 0.00 0.20 12 1 -0.43 -0.03 0.22 0.29 0.03 -0.21 -0.20 -0.02 0.20 13 1 -0.39 0.00 0.20 -0.37 0.00 0.30 0.20 0.00 -0.20 14 1 -0.17 0.10 0.02 -0.29 0.14 0.02 -0.45 0.22 0.10 15 1 -0.04 0.11 0.01 0.02 -0.06 -0.04 -0.02 0.03 0.01 16 1 0.06 -0.06 0.00 0.15 -0.09 -0.04 0.21 -0.13 -0.05 25 26 27 AU AG AG Frequencies -- 1336.8335 1379.6880 1470.2771 Red. masses -- 1.2572 1.3842 1.1946 Frc consts -- 1.3238 1.5524 1.5216 IR Inten -- 1.1569 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.03 0.01 -0.02 0.00 0.07 -0.04 -0.01 2 6 0.02 -0.01 -0.02 0.12 0.02 -0.04 -0.03 0.01 0.02 3 6 0.02 -0.01 -0.02 -0.12 -0.02 0.04 0.03 -0.01 -0.02 4 6 -0.01 -0.05 -0.03 -0.01 0.02 0.00 -0.07 0.04 0.01 5 6 -0.01 0.07 0.04 0.01 -0.01 0.00 -0.01 0.02 0.01 6 6 -0.01 0.07 0.04 -0.01 0.01 0.00 0.01 -0.02 -0.01 7 1 -0.02 0.07 0.03 0.03 -0.13 -0.04 0.08 -0.40 -0.23 8 1 -0.27 0.16 0.07 0.12 -0.04 -0.04 0.39 -0.12 -0.02 9 1 0.51 -0.24 -0.09 0.03 0.01 0.00 0.19 -0.06 0.00 10 1 -0.20 -0.01 0.06 0.41 0.05 -0.31 -0.08 -0.09 0.17 11 1 -0.07 -0.01 0.05 0.36 0.00 -0.23 0.07 0.10 0.11 12 1 -0.20 -0.01 0.06 -0.41 -0.05 0.31 0.08 0.09 -0.17 13 1 -0.07 -0.01 0.05 -0.36 0.00 0.23 -0.07 -0.10 -0.11 14 1 0.51 -0.24 -0.09 -0.03 -0.01 0.00 -0.19 0.06 0.00 15 1 -0.02 0.07 0.03 -0.03 0.13 0.04 -0.08 0.40 0.23 16 1 -0.27 0.16 0.07 -0.12 0.04 0.04 -0.39 0.12 0.02 28 29 30 AU AG AU Frequencies -- 1473.0806 1508.5411 1522.6785 Red. masses -- 1.1940 1.1069 1.1056 Frc consts -- 1.5266 1.4841 1.5103 IR Inten -- 1.3775 0.0000 5.4322 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.01 2 6 -0.02 0.01 0.02 0.05 0.00 0.04 0.04 0.00 0.05 3 6 -0.02 0.01 0.02 -0.05 0.00 -0.04 0.04 0.00 0.05 4 6 0.07 -0.04 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 5 6 0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 6 6 0.01 -0.03 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 7 1 -0.09 0.41 0.24 -0.02 0.11 0.06 0.01 -0.07 -0.04 8 1 -0.40 0.12 0.02 -0.11 0.02 0.01 0.07 -0.01 -0.01 9 1 -0.21 0.07 0.01 -0.04 0.01 0.02 0.01 0.00 -0.02 10 1 0.08 0.05 -0.10 0.24 -0.30 0.29 -0.21 0.31 -0.32 11 1 -0.05 -0.06 -0.08 0.19 0.31 0.32 -0.18 -0.31 -0.33 12 1 0.08 0.05 -0.10 -0.24 0.30 -0.29 -0.21 0.31 -0.32 13 1 -0.05 -0.06 -0.08 -0.19 -0.31 -0.32 -0.18 -0.31 -0.33 14 1 -0.21 0.07 0.01 0.04 -0.01 -0.02 0.01 0.00 -0.02 15 1 -0.09 0.41 0.24 0.02 -0.11 -0.06 0.01 -0.07 -0.04 16 1 -0.40 0.12 0.02 0.11 -0.02 -0.01 0.07 -0.01 -0.01 31 32 33 AG AU AG Frequencies -- 1701.9129 1705.3364 3013.8189 Red. masses -- 4.0606 4.1129 1.0613 Frc consts -- 6.9298 7.0472 5.6798 IR Inten -- 0.0000 18.2632 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.16 -0.07 0.21 -0.16 -0.07 0.00 0.00 0.00 2 6 -0.03 0.02 0.01 -0.05 0.02 0.01 -0.02 0.02 -0.04 3 6 0.03 -0.02 -0.01 -0.05 0.02 0.01 0.02 -0.02 0.04 4 6 -0.21 0.16 0.07 0.21 -0.16 -0.07 0.00 0.00 0.00 5 6 0.17 -0.16 -0.08 -0.17 0.16 0.08 0.00 0.00 0.00 6 6 -0.17 0.16 0.08 -0.17 0.16 0.08 0.00 0.00 0.00 7 1 0.11 0.26 0.17 -0.12 -0.26 -0.17 0.00 0.00 0.00 8 1 -0.37 -0.01 -0.05 0.37 0.02 0.05 0.00 0.01 0.00 9 1 0.29 0.01 0.04 -0.30 0.00 -0.03 0.00 -0.01 -0.01 10 1 -0.11 0.02 0.01 0.14 -0.02 -0.02 -0.07 -0.27 -0.17 11 1 0.10 0.00 -0.02 -0.07 0.00 0.00 -0.19 0.50 -0.31 12 1 0.11 -0.02 -0.01 0.14 -0.02 -0.02 0.07 0.27 0.17 13 1 -0.10 0.00 0.02 -0.07 0.00 0.00 0.19 -0.50 0.31 14 1 -0.29 -0.01 -0.04 -0.30 0.00 -0.03 0.00 0.01 0.01 15 1 -0.11 -0.26 -0.17 -0.12 -0.26 -0.17 0.00 0.00 0.00 16 1 0.37 0.01 0.05 0.37 0.02 0.05 0.00 -0.01 0.00 34 35 36 AU AG AU Frequencies -- 3023.0285 3052.1295 3072.2411 Red. masses -- 1.0608 1.0991 1.1032 Frc consts -- 5.7120 6.0324 6.1348 IR Inten -- 52.7349 0.0000 37.5810 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 -0.02 0.01 -0.04 0.00 0.06 0.01 0.00 0.06 0.01 3 6 -0.02 0.01 -0.04 0.00 -0.06 -0.01 0.00 0.06 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 9 1 0.00 -0.01 0.00 -0.02 -0.04 -0.03 0.03 0.08 0.05 10 1 0.09 0.32 0.20 0.15 0.50 0.34 -0.14 -0.47 -0.32 11 1 0.18 -0.48 0.30 -0.10 0.25 -0.17 0.12 -0.30 0.20 12 1 0.09 0.32 0.20 -0.15 -0.50 -0.34 -0.14 -0.47 -0.32 13 1 0.18 -0.48 0.30 0.10 -0.25 0.17 0.12 -0.30 0.20 14 1 0.00 -0.01 0.00 0.02 0.04 0.03 0.03 0.08 0.05 15 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.01 37 38 39 AG AU AU Frequencies -- 3134.9652 3135.8229 3157.9893 Red. masses -- 1.0851 1.0850 1.0636 Frc consts -- 6.2832 6.2859 6.2498 IR Inten -- 0.0000 52.6690 15.3669 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.03 -0.02 -0.05 -0.03 0.00 -0.01 -0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.02 -0.05 -0.03 -0.02 -0.05 -0.03 0.00 -0.01 -0.01 5 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.04 0.02 6 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.04 0.02 7 1 -0.13 -0.02 -0.02 -0.13 -0.01 -0.02 0.40 0.05 0.07 8 1 0.02 0.05 0.03 0.02 0.05 0.03 -0.17 -0.45 -0.28 9 1 0.23 0.54 0.34 0.23 0.54 0.34 0.04 0.10 0.06 10 1 0.01 0.03 0.02 0.02 0.07 0.05 0.00 0.00 0.00 11 1 -0.01 0.03 -0.02 -0.02 0.04 -0.02 0.00 0.01 0.00 12 1 -0.01 -0.03 -0.02 0.02 0.07 0.05 0.00 0.00 0.00 13 1 0.01 -0.03 0.02 -0.02 0.04 -0.02 0.00 0.01 0.00 14 1 -0.23 -0.54 -0.34 0.23 0.54 0.34 0.04 0.10 0.06 15 1 0.13 0.02 0.02 -0.13 -0.01 -0.02 0.40 0.05 0.07 16 1 -0.02 -0.05 -0.03 0.02 0.05 0.03 -0.17 -0.45 -0.28 40 41 42 AG AG AU Frequencies -- 3158.2181 3238.5641 3238.5834 Red. masses -- 1.0639 1.1155 1.1156 Frc consts -- 6.2524 6.8935 6.8938 IR Inten -- 0.0000 0.0000 43.4685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 0.02 -0.04 -0.02 -0.06 -0.03 -0.02 -0.06 -0.03 -0.02 6 6 -0.02 0.04 0.02 0.06 0.03 0.02 -0.06 -0.03 -0.02 7 1 -0.40 -0.05 -0.07 0.55 0.05 0.09 0.55 0.05 0.09 8 1 0.17 0.45 0.28 0.12 0.34 0.21 0.12 0.34 0.21 9 1 -0.04 -0.10 -0.06 0.02 0.06 0.04 0.02 0.06 0.04 10 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 0.10 0.06 -0.02 -0.06 -0.04 0.02 0.06 0.04 15 1 0.40 0.05 0.07 -0.55 -0.05 -0.09 0.55 0.05 0.09 16 1 -0.17 -0.45 -0.28 -0.12 -0.34 -0.21 0.12 0.34 0.21 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 -- 110.687901364.781051386.76337 X 0.93040 0.34033 0.13616 Y -0.19054 0.76635 -0.61352 Z -0.31315 0.54487 0.77786 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78250 0.06346 0.06246 Rotational constants (GHZ): 16.30477 1.32237 1.30141 Zero-point vibrational energy 373752.2 (Joules/Mol) 89.32892 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 147.04 166.96 210.26 322.94 501.48 (Kelvin) 572.41 667.64 894.72 958.88 1136.86 1338.21 1343.57 1345.93 1347.82 1434.20 1470.33 1486.00 1497.12 1534.10 1727.81 1794.53 1852.81 1898.08 1921.24 1923.40 1985.06 2115.40 2119.43 2170.45 2190.79 2448.67 2453.60 4336.21 4349.46 4391.33 4420.26 4510.51 4511.74 4543.64 4543.97 4659.57 4659.59 Zero-point correction= 0.142355 (Hartree/Particle) Thermal correction to Energy= 0.149536 Thermal correction to Enthalpy= 0.150481 Thermal correction to Gibbs Free Energy= 0.111414 Sum of electronic and zero-point Energies= -234.469161 Sum of electronic and thermal Energies= -234.461979 Sum of electronic and thermal Enthalpies= -234.461035 Sum of electronic and thermal Free Energies= -234.500102 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.835 25.459 82.222 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.841 Vibrational 92.058 19.498 16.252 Vibration 1 0.604 1.947 3.412 Vibration 2 0.608 1.936 3.165 Vibration 3 0.617 1.907 2.722 Vibration 4 0.649 1.804 1.923 Vibration 5 0.726 1.578 1.173 Vibration 6 0.764 1.475 0.971 Vibration 7 0.822 1.330 0.754 Q Log10(Q) Ln(Q) Total Bot 0.566452D-51 -51.246837 -118.000203 Total V=0 0.170467D+15 14.231641 32.769564 Vib (Bot) 0.118287D-63 -63.927064 -147.197504 Vib (Bot) 1 0.200728D+01 0.302608 0.696781 Vib (Bot) 2 0.176266D+01 0.246168 0.566823 Vib (Bot) 3 0.138902D+01 0.142708 0.328598 Vib (Bot) 4 0.879603D+00 -0.055713 -0.128284 Vib (Bot) 5 0.529833D+00 -0.275861 -0.635194 Vib (Bot) 6 0.448708D+00 -0.348036 -0.801382 Vib (Bot) 7 0.365314D+00 -0.437334 -1.006999 Vib (V=0) 0.355971D+02 1.551414 3.572263 Vib (V=0) 1 0.256862D+01 0.409699 0.943368 Vib (V=0) 2 0.233220D+01 0.367766 0.846812 Vib (V=0) 3 0.197627D+01 0.295846 0.681212 Vib (V=0) 4 0.151178D+01 0.179489 0.413289 Vib (V=0) 5 0.122851D+01 0.089378 0.205800 Vib (V=0) 6 0.117182D+01 0.068860 0.158556 Vib (V=0) 7 0.111924D+01 0.048922 0.112647 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.163843D+06 5.214429 12.006667 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003611698 -0.005932710 -0.003280903 2 6 -0.000066527 -0.000385587 0.002198815 3 6 0.000066527 0.000385587 -0.002198815 4 6 -0.003611698 0.005932710 0.003280903 5 6 0.006139279 -0.006077489 -0.003134698 6 6 -0.006139279 0.006077489 0.003134698 7 1 -0.000222845 -0.000302982 -0.000175286 8 1 0.000323025 -0.000113944 -0.000021769 9 1 -0.000203805 0.000442107 0.000165676 10 1 -0.000328403 -0.000676770 -0.000247743 11 1 -0.000192866 0.000525644 -0.000317064 12 1 0.000328403 0.000676770 0.000247743 13 1 0.000192866 -0.000525644 0.000317064 14 1 0.000203805 -0.000442107 -0.000165676 15 1 0.000222845 0.000302982 0.000175286 16 1 -0.000323025 0.000113944 0.000021769 ------------------------------------------------------------------- Cartesian Forces: Max 0.006139279 RMS 0.002500352 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 --- 0.00103 0.00136 0.00192 0.00364 0.01129 Eigenvalues --- 0.01267 0.01464 0.02826 0.02959 0.03441 Eigenvalues --- 0.04572 0.04824 0.05978 0.06131 0.06630 Eigenvalues --- 0.07595 0.08190 0.08752 0.08861 0.11684 Eigenvalues --- 0.13011 0.14205 0.15197 0.17251 0.17272 Eigenvalues --- 0.20296 0.21508 0.23978 0.30674 0.42861 Eigenvalues --- 0.50791 0.58015 0.58087 0.68737 0.73957 Eigenvalues --- 0.81109 0.82013 0.84039 0.95553 0.96842 Eigenvalues --- 1.42958 1.43000 Angle between quadratic step and forces= 74.72 degrees. ClnCor: largest displacement from symmetrization is 1.07D-11 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 0.000071 0.000020 0.000071 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.55484 0.00361 0.00000 -0.01196 -0.01200 3.54284 Y1 0.14695 -0.00593 0.00000 0.00373 0.00424 0.15119 Z1 -0.92032 -0.00328 0.00000 -0.00216 -0.00223 -0.92255 X2 0.73021 -0.00007 0.00000 -0.00613 -0.00616 0.72405 Y2 0.02990 -0.00039 0.00000 0.00549 0.00560 0.03550 Z2 -1.27442 0.00220 0.00000 0.00426 0.00425 -1.27018 X3 -0.73021 0.00007 0.00000 0.00613 0.00616 -0.72405 Y3 -0.02990 0.00039 0.00000 -0.00549 -0.00560 -0.03550 Z3 1.27442 -0.00220 0.00000 -0.00426 -0.00425 1.27018 X4 -3.55484 -0.00361 0.00000 0.01196 0.01200 -3.54284 Y4 -0.14695 0.00593 0.00000 -0.00373 -0.00424 -0.15119 Z4 0.92032 0.00328 0.00000 0.00216 0.00223 0.92255 X5 -5.20783 0.00614 0.00000 0.02497 0.02478 -5.18305 Y5 1.58389 -0.00608 0.00000 -0.00678 -0.00751 1.57637 Z5 1.75607 -0.00313 0.00000 -0.01275 -0.01265 1.74342 X6 5.20783 -0.00614 0.00000 -0.02497 -0.02478 5.18305 Y6 -1.58389 0.00608 0.00000 0.00678 0.00751 -1.57637 Z6 -1.75607 0.00313 0.00000 0.01275 0.01265 -1.74342 X7 -7.22715 -0.00022 0.00000 0.02378 0.02361 -7.20354 Y7 1.39761 -0.00030 0.00000 -0.00509 -0.00611 1.39150 Z7 1.43663 -0.00018 0.00000 -0.01229 -0.01215 1.42448 X8 -4.59580 0.00032 0.00000 0.02929 0.02889 -4.56691 Y8 3.24838 -0.00011 0.00000 -0.00346 -0.00411 3.24427 Z8 2.79749 -0.00002 0.00000 -0.01989 -0.01980 2.77769 X9 -4.25773 -0.00020 0.00000 0.00629 0.00654 -4.25118 Y9 -1.78718 0.00044 0.00000 -0.00421 -0.00481 -1.79199 Z9 -0.11664 0.00017 0.00000 0.00786 0.00794 -0.10870 X10 -0.22982 -0.00033 0.00000 0.00442 0.00424 -0.22559 Y10 1.64291 -0.00068 0.00000 -0.01310 -0.01313 1.62978 Z10 2.39890 -0.00025 0.00000 0.00437 0.00438 2.40328 X11 -0.08746 -0.00019 0.00000 0.00798 0.00827 -0.07920 Y11 -1.68994 0.00053 0.00000 -0.00728 -0.00729 -1.69723 Z11 2.35000 -0.00032 0.00000 -0.01115 -0.01114 2.33886 X12 0.22982 0.00033 0.00000 -0.00442 -0.00424 0.22559 Y12 -1.64291 0.00068 0.00000 0.01310 0.01313 -1.62978 Z12 -2.39890 0.00025 0.00000 -0.00437 -0.00438 -2.40328 X13 0.08746 0.00019 0.00000 -0.00798 -0.00827 0.07920 Y13 1.68994 -0.00053 0.00000 0.00728 0.00729 1.69723 Z13 -2.35000 0.00032 0.00000 0.01115 0.01114 -2.33886 X14 4.25773 0.00020 0.00000 -0.00629 -0.00654 4.25118 Y14 1.78718 -0.00044 0.00000 0.00421 0.00481 1.79199 Z14 0.11664 -0.00017 0.00000 -0.00786 -0.00794 0.10870 X15 7.22715 0.00022 0.00000 -0.02378 -0.02361 7.20354 Y15 -1.39761 0.00030 0.00000 0.00509 0.00611 -1.39150 Z15 -1.43663 0.00018 0.00000 0.01229 0.01215 -1.42448 X16 4.59580 -0.00032 0.00000 -0.02929 -0.02889 4.56691 Y16 -3.24838 0.00011 0.00000 0.00346 0.00411 -3.24427 Z16 -2.79749 0.00002 0.00000 0.01989 0.01980 -2.77769 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 18:43:11 2013.