Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4060. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Mar-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Anti 2\{parent fi le name}FREQ.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.00073 -0.11801 -0.2012 H -3.04925 -1.1347 -0.58701 H -3.9183 0.46254 -0.2488 C -1.87528 0.38441 0.30784 H -1.87543 1.41034 0.68152 C -0.56319 -0.34492 0.40374 H -0.24584 -0.40311 1.45506 H -0.68698 -1.37854 0.0547 C 0.56319 0.34492 -0.40374 H 0.68698 1.37854 -0.0547 H 0.24584 0.40311 -1.45506 C 1.87528 -0.38441 -0.30784 H 1.87543 -1.41034 -0.68152 C 3.00073 0.11801 0.2012 H 3.04925 1.1347 0.58701 H 3.9183 -0.46254 0.2488 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 -3.000732 -0.118011 -0.201203 2 1 0 -3.049246 -1.134697 -0.587013 3 1 0 -3.918298 0.462545 -0.248798 4 6 0 -1.875285 0.384408 0.307843 5 1 0 -1.875429 1.410342 0.681524 6 6 0 -0.563190 -0.344922 0.403743 7 1 0 -0.245840 -0.403111 1.455056 8 1 0 -0.686976 -1.378544 0.054704 9 6 0 0.563190 0.344922 -0.403743 10 1 0 0.686976 1.378544 -0.054704 11 1 0 0.245840 0.403111 -1.455056 12 6 0 1.875285 -0.384408 -0.307843 13 1 0 1.875429 -1.410342 -0.681524 14 6 0 3.000732 0.118011 0.201203 15 1 0 3.049246 1.134697 0.587013 16 1 0 3.918298 -0.462545 0.248798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088509 0.000000 3 H 1.086847 1.849547 0.000000 4 C 1.333486 2.118167 2.118928 0.000000 5 H 2.093174 3.076403 2.436623 1.091869 0.000000 6 C 2.521718 2.790308 3.512060 1.504231 2.209091 7 H 3.227058 3.544622 4.139979 2.142749 2.557835 8 H 2.647244 2.459996 3.731376 2.141065 3.095676 9 C 3.599565 3.908011 4.485708 2.540487 2.873984 10 H 3.982503 4.534213 4.699497 2.772170 2.666263 11 H 3.519083 3.738441 4.335739 2.758139 3.174786 12 C 4.884453 4.989176 5.855460 3.877747 4.274088 13 H 5.067324 4.933288 6.104279 4.274088 4.887032 14 C 6.019569 6.228387 6.942203 4.884453 5.067324 15 H 6.228387 6.612117 7.049612 4.989176 4.933288 16 H 6.942203 7.049612 7.906683 5.855460 6.104279 6 7 8 9 10 6 C 0.000000 7 H 1.099707 0.000000 8 H 1.097965 1.762685 0.000000 9 C 1.548111 2.160836 2.177940 0.000000 10 H 2.177940 2.514719 3.082410 1.097965 0.000000 11 H 2.160836 3.059492 2.514719 1.099707 1.762685 12 C 2.540487 2.758139 2.772170 1.504231 2.141065 13 H 2.873984 3.174786 2.666263 2.209091 3.095676 14 C 3.599565 3.519083 3.982503 2.521718 2.647244 15 H 3.908011 3.738441 4.534213 2.790308 2.459996 16 H 4.485708 4.335739 4.699497 3.512060 3.731376 11 12 13 14 15 11 H 0.000000 12 C 2.142749 0.000000 13 H 2.557835 1.091869 0.000000 14 C 3.227058 1.333486 2.093174 0.000000 15 H 3.544622 2.118167 3.076403 1.088509 0.000000 16 H 4.139979 2.118928 2.436623 1.086847 1.849547 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 -3.000732 -0.118011 -0.201203 2 1 0 -3.049246 -1.134697 -0.587013 3 1 0 -3.918298 0.462545 -0.248798 4 6 0 -1.875285 0.384408 0.307843 5 1 0 -1.875429 1.410342 0.681524 6 6 0 -0.563190 -0.344922 0.403743 7 1 0 -0.245840 -0.403111 1.455056 8 1 0 -0.686976 -1.378544 0.054704 9 6 0 0.563190 0.344922 -0.403743 10 1 0 0.686976 1.378544 -0.054704 11 1 0 0.245840 0.403111 -1.455056 12 6 0 1.875285 -0.384408 -0.307843 13 1 0 1.875429 -1.410342 -0.681524 14 6 0 3.000732 0.118011 0.201203 15 1 0 3.049246 1.134697 0.587013 16 1 0 3.918298 -0.462545 0.248798 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2761176 1.3347781 1.3143887 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 211.4857538864 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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=28029734. 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) = -234.611710609 A.U. after 12 cycles NFock= 12 Conv=0.78D-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=27979662. 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= 7.68D+01 5.74D+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= 1.24D+01 8.88D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 8.12D-01 1.68D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.66D-03 1.15D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.22D-05 7.76D-04. 19 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.48D-08 2.92D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.55D-11 8.97D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.08D-13 4.40D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-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 -- -10.18736 -10.18721 -10.18698 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47485 -0.45810 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35060 -0.33829 Alpha occ. eigenvalues -- -0.32899 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02741 0.10995 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15084 0.15795 0.18785 0.18829 Alpha virt. eigenvalues -- 0.19134 0.20591 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37743 0.48795 0.51645 0.53033 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58048 0.60564 0.60753 Alpha virt. eigenvalues -- 0.65082 0.66978 0.67848 0.68783 0.70382 Alpha virt. eigenvalues -- 0.74652 0.76290 0.79368 0.83499 0.84897 Alpha virt. eigenvalues -- 0.86694 0.87553 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99383 1.10448 Alpha virt. eigenvalues -- 1.17501 1.18906 1.30473 1.30967 1.33681 Alpha virt. eigenvalues -- 1.37826 1.47356 1.48767 1.60916 1.62163 Alpha virt. eigenvalues -- 1.67719 1.71137 1.75442 1.85536 1.90203 Alpha virt. eigenvalues -- 1.91175 1.94116 1.98932 1.99925 2.01706 Alpha virt. eigenvalues -- 2.08911 2.13621 2.20154 2.23352 2.25381 Alpha virt. eigenvalues -- 2.34891 2.35736 2.41831 2.46361 2.51929 Alpha virt. eigenvalues -- 2.59875 2.61727 2.78456 2.78809 2.85138 Alpha virt. eigenvalues -- 2.93633 4.10563 4.12834 4.18609 4.32159 Alpha virt. eigenvalues -- 4.39385 4.51479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007044 0.368718 0.365376 0.685013 -0.047490 -0.032350 2 H 0.368718 0.574900 -0.043781 -0.035268 0.006120 -0.012405 3 H 0.365376 -0.043781 0.568445 -0.024692 -0.008204 0.004903 4 C 0.685013 -0.035268 -0.024692 4.770354 0.367100 0.388337 5 H -0.047490 0.006120 -0.008204 0.367100 0.610167 -0.056902 6 C -0.032350 -0.012405 0.004903 0.388337 -0.056902 5.054568 7 H 0.000819 0.000154 -0.000207 -0.032388 -0.001960 0.363118 8 H -0.006769 0.007086 0.000054 -0.037934 0.005400 0.367803 9 C -0.001595 0.000191 -0.000103 -0.041044 -0.002106 0.351918 10 H 0.000082 0.000020 0.000005 -0.002063 0.004041 -0.038441 11 H 0.001651 0.000066 -0.000051 0.000498 -0.000168 -0.043990 12 C -0.000045 -0.000008 0.000002 0.003961 0.000030 -0.041044 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002106 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001595 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C 0.000819 -0.006769 -0.001595 0.000082 0.001651 -0.000045 2 H 0.000154 0.007086 0.000191 0.000020 0.000066 -0.000008 3 H -0.000207 0.000054 -0.000103 0.000005 -0.000051 0.000002 4 C -0.032388 -0.037934 -0.041044 -0.002063 0.000498 0.003961 5 H -0.001960 0.005400 -0.002106 0.004041 -0.000168 0.000030 6 C 0.363118 0.367803 0.351918 -0.038441 -0.043990 -0.041044 7 H 0.596236 -0.035496 -0.043990 -0.004589 0.006298 0.000498 8 H -0.035496 0.597673 -0.038441 0.005349 -0.004589 -0.002063 9 C -0.043990 -0.038441 5.054568 0.367803 0.363118 0.388337 10 H -0.004589 0.005349 0.367803 0.597673 -0.035496 -0.037934 11 H 0.006298 -0.004589 0.363118 -0.035496 0.596236 -0.032388 12 C 0.000498 -0.002063 0.388337 -0.037934 -0.032388 4.770354 13 H -0.000168 0.004041 -0.056902 0.005400 -0.001960 0.367100 14 C 0.001651 0.000082 -0.032350 -0.006769 0.000819 0.685013 15 H 0.000066 0.000020 -0.012405 0.007086 0.000154 -0.035268 16 H -0.000051 0.000005 0.004903 0.000054 -0.000207 -0.024692 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002106 -0.001595 0.000191 -0.000103 7 H -0.000168 0.001651 0.000066 -0.000051 8 H 0.004041 0.000082 0.000020 0.000005 9 C -0.056902 -0.032350 -0.012405 0.004903 10 H 0.005400 -0.006769 0.007086 0.000054 11 H -0.001960 0.000819 0.000154 -0.000207 12 C 0.367100 0.685013 -0.035268 -0.024692 13 H 0.610167 -0.047490 0.006120 -0.008204 14 C -0.047490 5.007044 0.368718 0.365376 15 H 0.006120 0.368718 0.574900 -0.043781 16 H -0.008204 0.365376 -0.043781 0.568445 Mulliken charges: 1 1 C -0.340454 2 H 0.134208 3 H 0.138253 4 C -0.041852 5 H 0.123964 6 C -0.301905 7 H 0.150008 8 H 0.137778 9 C -0.301905 10 H 0.137778 11 H 0.150008 12 C -0.041852 13 H 0.123964 14 C -0.340454 15 H 0.134208 16 H 0.138253 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067993 4 C 0.082112 6 C -0.014119 9 C -0.014119 12 C 0.082112 14 C -0.067993 APT charges: 1 1 C -0.106852 2 H 0.017957 3 H 0.013840 4 C 0.069887 5 H -0.013633 6 C 0.103728 7 H -0.043757 8 H -0.041170 9 C 0.103728 10 H -0.041170 11 H -0.043757 12 C 0.069887 13 H -0.013633 14 C -0.106852 15 H 0.017957 16 H 0.013840 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075055 4 C 0.056254 6 C 0.018801 9 C 0.018801 12 C 0.056254 14 C -0.075055 Electronic spatial extent (au): = 926.2633 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= -38.3889 YY= -36.4798 ZZ= -39.8488 XY= -0.4732 XZ= 1.0547 YZ= 1.7146 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1497 YY= 1.7594 ZZ= -1.6097 XY= -0.4732 XZ= 1.0547 YZ= 1.7146 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= -1038.9166 YYYY= -101.4770 ZZZZ= -85.6060 XXXY= -11.4199 XXXZ= 24.2270 YYYX= 5.3488 YYYZ= 0.2448 ZZZX= 0.4078 ZZZY= -3.5787 XXYY= -189.5275 XXZZ= -213.1804 YYZZ= -32.0583 XXYZ= 8.2781 YYXZ= 0.6817 ZZXY= 2.1534 N-N= 2.114857538864D+02 E-N=-9.649381847772D+02 KE= 2.322231487934D+02 Symmetry AG KE= 1.176806866541D+02 Symmetry AU KE= 1.145424621393D+02 Exact polarizability: 93.298 3.944 55.142 11.991 7.931 41.433 Approx polarizability: 117.600 11.880 79.985 22.089 14.513 61.496 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 --- -7.7454 -2.1876 -0.0006 -0.0006 -0.0003 5.2809 Low frequencies --- 73.7823 80.3136 121.0797 Diagonal vibrational polarizability: 1.5869501 1.2360808 3.5042749 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 -- 73.7823 80.3136 121.0795 Red. masses -- 2.6911 2.6998 2.4763 Frc consts -- 0.0086 0.0103 0.0214 IR Inten -- 0.0156 0.1216 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 0.19 -0.04 0.16 0.09 0.13 0.02 -0.10 2 1 -0.09 -0.18 0.41 -0.19 0.20 -0.01 0.23 0.07 -0.26 3 1 -0.07 -0.13 0.22 0.02 0.26 0.23 0.10 -0.02 -0.14 4 6 0.02 0.03 -0.10 0.05 -0.01 0.04 0.03 -0.01 0.13 5 1 0.05 0.11 -0.31 0.19 -0.05 0.14 -0.06 -0.06 0.28 6 6 0.04 0.07 -0.11 -0.01 -0.15 -0.13 0.06 0.04 0.13 7 1 0.05 0.09 -0.11 0.05 -0.26 -0.15 0.19 0.23 0.10 8 1 0.05 0.06 -0.08 -0.11 -0.11 -0.21 0.06 -0.01 0.30 9 6 0.04 0.07 -0.11 -0.01 -0.15 -0.13 -0.06 -0.04 -0.13 10 1 0.05 0.06 -0.08 -0.11 -0.11 -0.21 -0.06 0.01 -0.30 11 1 0.05 0.09 -0.11 0.05 -0.26 -0.15 -0.19 -0.23 -0.10 12 6 0.02 0.03 -0.10 0.05 -0.01 0.04 -0.03 0.01 -0.13 13 1 0.05 0.11 -0.31 0.19 -0.05 0.14 0.06 0.06 -0.28 14 6 -0.05 -0.10 0.19 -0.04 0.16 0.09 -0.13 -0.02 0.10 15 1 -0.09 -0.18 0.41 -0.19 0.20 -0.01 -0.23 -0.07 0.26 16 1 -0.07 -0.13 0.22 0.02 0.26 0.23 -0.10 0.02 0.14 4 5 6 AU AG AG Frequencies -- 220.5362 348.9027 394.8235 Red. masses -- 1.7673 2.4930 1.9835 Frc consts -- 0.0506 0.1788 0.1822 IR Inten -- 0.1588 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.01 0.16 0.00 0.02 0.08 -0.06 0.02 2 1 0.17 0.05 -0.27 0.11 -0.09 0.26 0.38 -0.06 -0.03 3 1 -0.09 -0.19 0.21 0.21 0.06 -0.17 -0.08 -0.33 0.03 4 6 -0.04 -0.02 0.10 0.17 0.00 -0.04 -0.02 0.15 0.03 5 1 -0.17 -0.12 0.39 0.30 0.09 -0.27 -0.12 0.11 0.14 6 6 0.03 0.08 -0.11 0.07 -0.08 -0.03 -0.06 0.06 -0.06 7 1 0.10 0.00 -0.14 0.10 -0.22 -0.04 -0.09 -0.16 -0.06 8 1 0.04 0.10 -0.18 0.06 -0.03 -0.18 -0.23 0.13 -0.21 9 6 0.03 0.08 -0.11 -0.07 0.08 0.03 0.06 -0.06 0.06 10 1 0.04 0.10 -0.18 -0.06 0.03 0.18 0.23 -0.13 0.21 11 1 0.10 0.00 -0.14 -0.10 0.22 0.04 0.09 0.16 0.06 12 6 -0.04 -0.02 0.10 -0.17 0.00 0.04 0.02 -0.15 -0.03 13 1 -0.17 -0.12 0.39 -0.30 -0.09 0.27 0.12 -0.11 -0.14 14 6 0.01 -0.05 0.01 -0.16 0.00 -0.02 -0.08 0.06 -0.02 15 1 0.17 0.05 -0.27 -0.11 0.09 -0.26 -0.38 0.06 0.03 16 1 -0.09 -0.19 0.21 -0.21 -0.06 0.17 0.08 0.33 -0.03 7 8 9 AU AG AU Frequencies -- 462.2999 625.8731 669.5169 Red. masses -- 1.9619 1.5556 1.4827 Frc consts -- 0.2470 0.3590 0.3916 IR Inten -- 2.9003 0.0000 20.0144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 -0.01 -0.03 0.00 -0.03 0.01 0.00 0.02 2 1 -0.33 0.10 -0.16 -0.06 -0.12 0.29 0.14 0.10 -0.26 3 1 0.00 0.21 0.19 0.05 0.10 -0.49 -0.13 -0.19 0.43 4 6 0.00 -0.12 -0.04 -0.08 0.00 0.11 0.04 0.06 -0.11 5 1 -0.04 -0.15 0.05 -0.03 0.12 -0.20 -0.01 -0.06 0.20 6 6 0.10 0.06 0.03 -0.03 -0.02 0.04 -0.03 -0.04 0.04 7 1 0.06 0.27 0.05 0.08 -0.20 -0.01 -0.18 0.11 0.09 8 1 0.30 -0.02 0.19 -0.11 0.03 -0.11 -0.06 -0.09 0.18 9 6 0.10 0.06 0.03 0.03 0.02 -0.04 -0.03 -0.04 0.04 10 1 0.30 -0.02 0.19 0.11 -0.03 0.11 -0.06 -0.09 0.18 11 1 0.06 0.27 0.05 -0.08 0.20 0.01 -0.18 0.11 0.09 12 6 0.00 -0.12 -0.04 0.08 0.00 -0.11 0.04 0.06 -0.11 13 1 -0.04 -0.15 0.05 0.03 -0.12 0.20 -0.01 -0.06 0.20 14 6 -0.10 0.03 -0.01 0.03 0.00 0.03 0.01 0.00 0.02 15 1 -0.33 0.10 -0.16 0.06 0.12 -0.29 0.14 0.10 -0.26 16 1 0.00 0.21 0.19 -0.05 -0.10 0.49 -0.13 -0.19 0.43 10 11 12 AU AU AG Frequencies -- 788.2254 938.4270 938.5853 Red. masses -- 1.2183 2.0691 1.3506 Frc consts -- 0.4460 1.0736 0.7010 IR Inten -- 4.0472 7.2819 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 -0.11 0.03 0.03 -0.01 -0.05 0.10 2 1 0.10 -0.01 0.05 0.32 0.05 -0.10 0.01 0.15 -0.43 3 1 0.00 -0.02 -0.12 -0.27 -0.25 -0.35 0.21 0.26 -0.39 4 6 -0.01 0.00 0.04 -0.06 0.07 -0.01 0.02 0.00 -0.03 5 1 0.09 0.01 0.00 0.04 0.06 0.04 -0.07 -0.01 -0.01 6 6 -0.04 -0.03 -0.07 0.14 -0.08 0.02 -0.01 0.04 -0.01 7 1 0.17 0.45 -0.10 0.16 -0.09 0.01 -0.02 0.00 -0.01 8 1 -0.05 -0.19 0.42 0.18 -0.08 0.02 -0.06 0.05 -0.03 9 6 -0.04 -0.03 -0.07 0.14 -0.08 0.02 0.01 -0.04 0.01 10 1 -0.05 -0.19 0.42 0.18 -0.08 0.02 0.06 -0.05 0.03 11 1 0.17 0.45 -0.10 0.16 -0.09 0.01 0.02 0.00 0.01 12 6 -0.01 0.00 0.04 -0.06 0.07 -0.01 -0.02 0.00 0.03 13 1 0.09 0.01 0.00 0.04 0.06 0.04 0.07 0.01 0.01 14 6 0.02 0.01 0.01 -0.11 0.03 0.03 0.01 0.05 -0.10 15 1 0.10 -0.01 0.05 0.32 0.05 -0.10 -0.01 -0.15 0.43 16 1 0.00 -0.02 -0.12 -0.27 -0.25 -0.35 -0.21 -0.26 0.39 13 14 15 AU AG AG Frequencies -- 940.0868 941.9245 1002.5407 Red. masses -- 1.3918 1.4203 1.8486 Frc consts -- 0.7247 0.7424 1.0947 IR Inten -- 66.2944 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.11 0.06 -0.04 -0.04 0.06 0.01 0.01 2 1 -0.05 -0.16 0.45 -0.38 -0.05 0.07 -0.02 -0.07 0.23 3 1 -0.20 -0.24 0.39 0.21 0.23 0.29 0.14 0.11 -0.12 4 6 -0.03 0.00 0.04 0.02 -0.03 0.02 0.02 -0.06 0.04 5 1 0.02 0.02 -0.01 -0.23 0.00 -0.08 0.14 -0.12 0.18 6 6 0.03 -0.02 0.00 0.00 0.10 -0.01 -0.15 0.00 -0.08 7 1 0.05 -0.01 0.00 0.03 -0.10 -0.03 -0.37 0.32 0.01 8 1 0.05 -0.02 0.01 -0.18 0.17 -0.13 -0.03 -0.10 0.19 9 6 0.03 -0.02 0.00 0.00 -0.10 0.01 0.15 0.00 0.08 10 1 0.05 -0.02 0.01 0.18 -0.17 0.13 0.03 0.10 -0.19 11 1 0.05 -0.01 0.00 -0.03 0.10 0.03 0.37 -0.32 -0.01 12 6 -0.03 0.00 0.04 -0.02 0.03 -0.02 -0.02 0.06 -0.04 13 1 0.02 0.02 -0.01 0.23 0.00 0.08 -0.14 0.12 -0.18 14 6 0.00 0.05 -0.11 -0.06 0.04 0.04 -0.06 -0.01 -0.01 15 1 -0.05 -0.16 0.45 0.38 0.05 -0.07 0.02 0.07 -0.23 16 1 -0.20 -0.24 0.39 -0.21 -0.23 -0.29 -0.14 -0.11 0.12 16 17 18 AG AU AG Frequencies -- 1033.7911 1035.9905 1042.8510 Red. masses -- 2.4917 1.0883 1.3216 Frc consts -- 1.5689 0.6882 0.8469 IR Inten -- 0.0000 19.7021 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.01 2 1 -0.02 0.08 -0.25 0.02 0.11 -0.32 -0.10 -0.10 0.26 3 1 0.03 0.00 0.27 -0.03 -0.04 0.24 0.05 0.07 -0.16 4 6 0.02 0.00 -0.02 -0.02 0.00 0.05 0.02 0.04 -0.08 5 1 0.04 0.07 -0.21 0.05 0.20 -0.51 -0.20 -0.18 0.52 6 6 -0.15 -0.12 0.17 0.01 0.00 0.00 0.00 -0.03 0.07 7 1 -0.16 -0.23 0.16 0.11 -0.05 -0.03 0.03 -0.11 0.05 8 1 -0.35 -0.07 0.09 -0.08 0.00 0.04 -0.05 0.02 -0.06 9 6 0.15 0.12 -0.17 0.01 0.00 0.00 0.00 0.03 -0.07 10 1 0.35 0.07 -0.09 -0.08 0.00 0.04 0.05 -0.02 0.06 11 1 0.16 0.23 -0.16 0.11 -0.05 -0.03 -0.03 0.11 -0.05 12 6 -0.02 0.00 0.02 -0.02 0.00 0.05 -0.02 -0.04 0.08 13 1 -0.04 -0.07 0.21 0.05 0.20 -0.51 0.20 0.18 -0.52 14 6 -0.03 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 -0.01 15 1 0.02 -0.08 0.25 0.02 0.11 -0.32 0.10 0.10 -0.26 16 1 -0.03 0.00 -0.27 -0.03 -0.04 0.24 -0.05 -0.07 0.16 19 20 21 AU AG AU Frequencies -- 1068.1176 1203.3488 1251.2119 Red. masses -- 1.3455 2.0958 1.4139 Frc consts -- 0.9044 1.7881 1.3042 IR Inten -- 9.6221 0.0000 0.6566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.01 0.05 -0.06 -0.01 -0.04 0.03 0.00 2 1 0.29 0.03 0.00 -0.26 -0.01 -0.07 0.14 0.01 0.03 3 1 -0.13 -0.16 -0.05 0.18 0.18 0.12 -0.13 -0.13 -0.05 4 6 0.02 -0.08 0.01 -0.06 0.13 0.03 0.05 -0.07 -0.04 5 1 0.40 -0.04 -0.11 -0.29 0.15 -0.02 0.07 -0.10 0.03 6 6 -0.06 0.04 -0.01 0.02 -0.13 -0.06 -0.03 0.05 0.05 7 1 -0.30 0.05 0.06 0.07 0.18 -0.06 0.44 -0.09 -0.10 8 1 0.27 0.04 -0.12 0.24 -0.24 0.19 -0.43 0.12 0.01 9 6 -0.06 0.04 -0.01 -0.02 0.13 0.06 -0.03 0.05 0.05 10 1 0.27 0.04 -0.12 -0.24 0.24 -0.19 -0.43 0.12 0.01 11 1 -0.30 0.05 0.06 -0.07 -0.18 0.06 0.44 -0.09 -0.10 12 6 0.02 -0.08 0.01 0.06 -0.13 -0.03 0.05 -0.07 -0.04 13 1 0.40 -0.04 -0.11 0.29 -0.15 0.02 0.07 -0.10 0.03 14 6 -0.01 0.05 0.01 -0.05 0.06 0.01 -0.04 0.03 0.00 15 1 0.29 0.03 0.00 0.26 0.01 0.07 0.14 0.01 0.03 16 1 -0.13 -0.16 -0.05 -0.18 -0.18 -0.12 -0.13 -0.13 -0.05 22 23 24 AU AG AG Frequencies -- 1289.1323 1323.7728 1339.0059 Red. masses -- 1.2798 1.1072 1.2595 Frc consts -- 1.2531 1.1431 1.3305 IR Inten -- 6.4148 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.03 -0.03 -0.02 0.01 0.06 0.03 2 1 -0.06 0.00 -0.05 -0.14 -0.02 -0.05 0.25 0.03 0.09 3 1 0.05 0.05 0.08 -0.04 -0.05 -0.02 -0.03 -0.02 -0.02 4 6 -0.01 0.04 -0.02 0.02 0.01 0.00 0.02 -0.06 -0.02 5 1 0.18 0.00 0.07 0.26 -0.02 0.10 -0.53 -0.02 -0.15 6 6 -0.08 -0.02 0.04 -0.03 -0.01 -0.04 -0.01 -0.03 -0.03 7 1 0.45 0.00 -0.12 0.45 0.09 -0.18 0.17 0.06 -0.09 8 1 0.44 -0.01 -0.15 -0.36 -0.03 0.15 -0.23 -0.06 0.13 9 6 -0.08 -0.02 0.04 0.03 0.01 0.04 0.01 0.03 0.03 10 1 0.44 -0.01 -0.15 0.36 0.03 -0.15 0.23 0.06 -0.13 11 1 0.45 0.00 -0.12 -0.45 -0.09 0.18 -0.17 -0.06 0.09 12 6 -0.01 0.04 -0.02 -0.02 -0.01 0.00 -0.02 0.06 0.02 13 1 0.18 0.00 0.07 -0.26 0.02 -0.10 0.53 0.02 0.15 14 6 0.01 -0.03 -0.01 0.03 0.03 0.02 -0.01 -0.06 -0.03 15 1 -0.06 0.00 -0.05 0.14 0.02 0.05 -0.25 -0.03 -0.09 16 1 0.05 0.05 0.08 0.04 0.05 0.02 0.03 0.02 0.02 25 26 27 AU AG AG Frequencies -- 1342.9758 1383.8583 1473.9634 Red. masses -- 1.2417 1.4074 1.1804 Frc consts -- 1.3195 1.5880 1.5110 IR Inten -- 1.3987 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.03 0.01 0.01 0.01 -0.01 -0.02 -0.01 2 1 -0.30 -0.04 -0.09 0.14 0.00 0.02 0.39 -0.06 0.09 3 1 -0.03 -0.05 -0.04 0.07 0.09 0.08 0.23 0.36 0.19 4 6 0.01 0.05 0.03 -0.01 -0.01 -0.02 -0.07 0.00 -0.02 5 1 0.55 0.01 0.16 0.00 -0.02 -0.02 0.17 -0.03 0.05 6 6 0.03 0.02 0.00 -0.12 0.02 0.03 0.03 0.01 -0.01 7 1 -0.07 0.00 0.03 0.42 0.04 -0.14 0.01 -0.18 -0.01 8 1 -0.20 0.04 0.04 0.45 0.04 -0.21 -0.09 -0.05 0.18 9 6 0.03 0.02 0.00 0.12 -0.02 -0.03 -0.03 -0.01 0.01 10 1 -0.20 0.04 0.04 -0.45 -0.04 0.21 0.09 0.05 -0.18 11 1 -0.07 0.00 0.03 -0.42 -0.04 0.14 -0.01 0.18 0.01 12 6 0.01 0.05 0.03 0.01 0.01 0.02 0.07 0.00 0.02 13 1 0.55 0.01 0.16 0.00 0.02 0.02 -0.17 0.03 -0.05 14 6 -0.03 -0.06 -0.03 -0.01 -0.01 -0.01 0.01 0.02 0.01 15 1 -0.30 -0.04 -0.09 -0.14 0.00 -0.02 -0.39 0.06 -0.09 16 1 -0.03 -0.05 -0.04 -0.07 -0.09 -0.08 -0.23 -0.36 -0.19 28 29 30 AU AG AU Frequencies -- 1476.5145 1508.7691 1523.4012 Red. masses -- 1.1822 1.1109 1.1071 Frc consts -- 1.5185 1.4899 1.5137 IR Inten -- 1.4924 0.0000 5.6326 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 2 1 -0.41 0.07 -0.09 0.12 -0.02 0.02 0.08 -0.01 0.01 3 1 -0.24 -0.37 -0.20 0.07 0.11 0.07 0.04 0.07 0.04 4 6 0.07 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 5 1 -0.20 0.03 -0.05 0.05 0.00 0.00 0.02 0.01 -0.01 6 6 -0.03 -0.01 0.00 0.03 -0.05 0.02 0.02 -0.05 0.03 7 1 -0.01 0.12 0.00 -0.01 0.47 0.05 0.01 0.49 0.05 8 1 0.08 0.02 -0.11 -0.20 0.14 -0.41 -0.16 0.14 -0.44 9 6 -0.03 -0.01 0.00 -0.03 0.05 -0.02 0.02 -0.05 0.03 10 1 0.08 0.02 -0.11 0.20 -0.14 0.41 -0.16 0.14 -0.44 11 1 -0.01 0.12 0.00 0.01 -0.47 -0.05 0.01 0.49 0.05 12 6 0.07 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 13 1 -0.20 0.03 -0.05 -0.05 0.00 0.00 0.02 0.01 -0.01 14 6 0.02 0.02 0.01 0.01 0.01 0.01 -0.01 0.00 0.00 15 1 -0.41 0.07 -0.09 -0.12 0.02 -0.02 0.08 -0.01 0.01 16 1 -0.24 -0.37 -0.20 -0.07 -0.11 -0.07 0.04 0.07 0.04 31 32 33 AG AU AG Frequencies -- 1731.2809 1734.5139 3021.2488 Red. masses -- 4.4483 4.4986 1.0618 Frc consts -- 7.8556 7.9742 5.7101 IR Inten -- 0.0000 18.1450 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.09 0.10 -0.23 -0.09 -0.10 0.00 0.00 0.00 2 1 -0.31 0.19 -0.02 0.30 -0.19 0.02 0.00 0.01 0.00 3 1 0.02 -0.31 -0.10 -0.02 0.30 0.10 0.00 0.00 0.00 4 6 -0.27 -0.07 -0.10 0.27 0.07 0.10 0.00 0.00 0.00 5 1 0.25 -0.15 0.02 -0.26 0.15 -0.02 0.00 -0.01 0.00 6 6 0.04 0.00 0.01 -0.05 0.00 -0.01 -0.01 0.03 -0.04 7 1 0.10 -0.02 -0.01 -0.07 0.03 0.00 0.18 -0.02 0.60 8 1 -0.11 0.02 -0.02 0.13 -0.03 0.01 -0.04 -0.30 -0.11 9 6 -0.04 0.00 -0.01 -0.05 0.00 -0.01 0.01 -0.03 0.04 10 1 0.11 -0.02 0.02 0.13 -0.03 0.01 0.04 0.30 0.11 11 1 -0.10 0.02 0.01 -0.07 0.03 0.00 -0.18 0.02 -0.60 12 6 0.27 0.07 0.10 0.27 0.07 0.10 0.00 0.00 0.00 13 1 -0.25 0.15 -0.02 -0.26 0.15 -0.02 0.00 0.01 0.00 14 6 -0.23 -0.09 -0.10 -0.23 -0.09 -0.10 0.00 0.00 0.00 15 1 0.31 -0.19 0.02 0.30 -0.19 0.02 0.00 -0.01 0.00 16 1 -0.02 0.31 0.10 -0.02 0.30 0.10 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3030.8063 3059.7423 3079.7746 Red. masses -- 1.0612 1.0984 1.1026 Frc consts -- 5.7433 6.0588 6.1620 IR Inten -- 53.5156 0.0000 35.7200 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 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.01 0.00 0.00 0.05 0.02 0.00 -0.11 -0.04 6 6 -0.01 0.03 -0.04 0.01 0.05 0.04 -0.01 -0.04 -0.05 7 1 0.17 -0.02 0.57 -0.09 0.02 -0.30 0.11 -0.02 0.36 8 1 -0.05 -0.36 -0.13 -0.07 -0.59 -0.20 0.07 0.55 0.19 9 6 -0.01 0.03 -0.04 -0.01 -0.05 -0.04 -0.01 -0.04 -0.05 10 1 -0.05 -0.36 -0.13 0.07 0.59 0.20 0.07 0.55 0.19 11 1 0.17 -0.02 0.57 0.09 -0.02 0.30 0.11 -0.02 0.36 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.01 0.00 0.00 -0.05 -0.02 0.00 -0.11 -0.04 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 -- 3134.9501 3136.0406 3154.8413 Red. masses -- 1.0835 1.0835 1.0662 Frc consts -- 6.2740 6.2783 6.2521 IR Inten -- 0.0000 56.1741 14.7679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.03 0.02 2 1 0.00 0.09 0.03 0.00 0.08 0.03 -0.02 -0.52 -0.19 3 1 0.14 -0.09 0.01 0.14 -0.09 0.01 -0.34 0.23 -0.01 4 6 0.00 -0.05 -0.02 0.00 -0.05 -0.02 -0.01 -0.01 -0.01 5 1 0.00 0.64 0.23 0.00 0.63 0.23 0.00 0.15 0.06 6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 7 1 0.01 0.00 0.03 0.02 0.00 0.05 0.01 0.00 0.01 8 1 0.00 0.04 0.01 0.01 0.10 0.03 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 0.00 -0.04 -0.01 0.01 0.10 0.03 0.00 0.01 0.00 11 1 -0.01 0.00 -0.03 0.02 0.00 0.05 0.01 0.00 0.01 12 6 0.00 0.05 0.02 0.00 -0.05 -0.02 -0.01 -0.01 -0.01 13 1 0.00 -0.64 -0.23 0.00 0.63 0.23 0.00 0.15 0.06 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.03 0.02 15 1 0.00 -0.09 -0.03 0.00 0.08 0.03 -0.02 -0.52 -0.19 16 1 -0.14 0.09 -0.01 0.14 -0.09 0.01 -0.34 0.23 -0.01 40 41 42 AG AG AU Frequencies -- 3155.0979 3233.1427 3233.1701 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2547 6.8702 6.8705 IR Inten -- 0.0000 0.0000 45.4310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 0.04 -0.06 -0.01 -0.04 0.06 0.01 2 1 0.02 0.52 0.19 0.02 0.40 0.15 -0.02 -0.40 -0.15 3 1 0.34 -0.22 0.01 -0.47 0.29 -0.03 0.47 -0.29 0.03 4 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 -0.16 -0.06 0.00 0.07 0.03 0.00 -0.07 -0.03 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.16 0.06 0.00 -0.07 -0.03 0.00 -0.07 -0.03 14 6 0.04 0.03 0.02 -0.04 0.06 0.01 -0.04 0.06 0.01 15 1 -0.02 -0.52 -0.19 -0.02 -0.40 -0.15 -0.02 -0.40 -0.15 16 1 -0.34 0.22 -0.01 0.47 -0.29 0.03 0.47 -0.29 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 110.882781352.090841373.06510 X 0.99990 0.01341 0.00345 Y -0.01165 0.94934 -0.31404 Z -0.00749 0.31397 0.94940 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78113 0.06406 0.06308 Rotational constants (GHZ): 16.27612 1.33478 1.31439 Zero-point vibrational energy 374121.5 (Joules/Mol) 89.41718 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.16 115.55 174.21 317.30 501.99 (Kelvin) 568.06 665.15 900.49 963.28 1134.08 1350.19 1350.41 1352.57 1355.22 1442.43 1487.39 1490.56 1500.43 1536.78 1731.35 1800.21 1854.77 1904.61 1926.53 1932.24 1991.06 2120.70 2124.37 2170.78 2191.83 2490.92 2495.58 4346.90 4360.65 4402.28 4431.10 4510.49 4512.06 4539.11 4539.48 4651.77 4651.80 Zero-point correction= 0.142495 (Hartree/Particle) Thermal correction to Energy= 0.149844 Thermal correction to Enthalpy= 0.150788 Thermal correction to Gibbs Free Energy= 0.110908 Sum of electronic and zero-point Energies= -234.469215 Sum of electronic and thermal Energies= -234.461866 Sum of electronic and thermal Enthalpies= -234.460922 Sum of electronic and thermal Free Energies= -234.500803 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.029 25.457 83.935 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.251 19.496 17.983 Vibration 1 0.599 1.966 4.050 Vibration 2 0.600 1.963 3.883 Vibration 3 0.609 1.932 3.083 Vibration 4 0.647 1.810 1.955 Vibration 5 0.726 1.577 1.171 Vibration 6 0.762 1.481 0.982 Vibration 7 0.820 1.334 0.759 Q Log10(Q) Ln(Q) Total Bot 0.968334D-51 -51.013975 -117.464017 Total V=0 0.338220D+15 14.529199 33.454717 Vib (Bot) 0.203986D-63 -63.690399 -146.652563 Vib (Bot) 1 0.279382D+01 0.446198 1.027409 Vib (Bot) 2 0.256412D+01 0.408938 0.941615 Vib (Bot) 3 0.168737D+01 0.227211 0.523173 Vib (Bot) 4 0.896720D+00 -0.047343 -0.109012 Vib (Bot) 5 0.529176D+00 -0.276400 -0.636435 Vib (Bot) 6 0.453137D+00 -0.343771 -0.791561 Vib (Bot) 7 0.367217D+00 -0.435078 -1.001804 Vib (V=0) 0.712483D+02 1.852775 4.266171 Vib (V=0) 1 0.333821D+01 0.523513 1.205434 Vib (V=0) 2 0.311241D+01 0.493097 1.135399 Vib (V=0) 3 0.225989D+01 0.354088 0.815318 Vib (V=0) 4 0.152670D+01 0.183753 0.423107 Vib (V=0) 5 0.122803D+01 0.089209 0.205411 Vib (V=0) 6 0.117478D+01 0.069958 0.161084 Vib (V=0) 7 0.112036D+01 0.049358 0.113651 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162415D+06 5.210627 11.997912 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009932 0.000002827 0.000004538 2 1 -0.000002128 -0.000002842 -0.000003173 3 1 0.000000281 -0.000001607 -0.000003382 4 6 0.000010653 -0.000002026 0.000004542 5 1 0.000000185 0.000003108 -0.000003073 6 6 -0.000030724 -0.000002690 0.000025820 7 1 -0.000000678 -0.000004729 0.000000848 8 1 0.000009894 0.000003582 -0.000003842 9 6 0.000030724 0.000002690 -0.000025820 10 1 -0.000009894 -0.000003582 0.000003842 11 1 0.000000678 0.000004729 -0.000000848 12 6 -0.000010653 0.000002026 -0.000004542 13 1 -0.000000185 -0.000003108 0.000003073 14 6 0.000009932 -0.000002827 -0.000004538 15 1 0.000002128 0.000002842 0.000003173 16 1 -0.000000281 0.000001607 0.000003382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030724 RMS 0.000009328 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 --- 0.00053 0.00068 0.00135 0.00354 0.01124 Eigenvalues --- 0.01253 0.01452 0.02848 0.02994 0.03448 Eigenvalues --- 0.04588 0.04841 0.06023 0.06192 0.06666 Eigenvalues --- 0.07626 0.08233 0.08785 0.08864 0.11714 Eigenvalues --- 0.13026 0.14215 0.15232 0.17123 0.17253 Eigenvalues --- 0.20254 0.21389 0.24098 0.30961 0.43232 Eigenvalues --- 0.50998 0.58304 0.58575 0.69756 0.74472 Eigenvalues --- 0.81584 0.82323 0.84099 0.95152 0.96730 Eigenvalues --- 1.48146 1.48167 Angle between quadratic step and forces= 82.58 degrees. ClnCor: largest displacement from symmetrization is 9.73D-12 for atom 16. 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 0.000003 -0.000001 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.67056 -0.00001 0.00000 -0.00030 -0.00030 -5.67086 Y1 -0.22301 0.00000 0.00000 -0.00007 -0.00010 -0.22311 Z1 -0.38022 0.00000 0.00000 0.00021 0.00021 -0.38001 X2 -5.76224 0.00000 0.00000 -0.00060 -0.00058 -5.76282 Y2 -2.14427 0.00000 0.00000 -0.00022 -0.00025 -2.14451 Z2 -1.10929 0.00000 0.00000 0.00061 0.00060 -1.10869 X3 -7.40451 0.00000 0.00000 -0.00019 -0.00019 -7.40470 Y3 0.87408 0.00000 0.00000 0.00009 0.00005 0.87413 Z3 -0.47016 0.00000 0.00000 0.00008 0.00008 -0.47008 X4 -3.54377 0.00001 0.00000 -0.00007 -0.00008 -3.54385 Y4 0.72643 0.00000 0.00000 -0.00004 -0.00006 0.72636 Z4 0.58174 0.00000 0.00000 -0.00028 -0.00028 0.58146 X5 -3.54405 0.00000 0.00000 0.00017 0.00015 -3.54389 Y5 2.66516 0.00000 0.00000 0.00015 0.00014 2.66530 Z5 1.28789 0.00000 0.00000 -0.00080 -0.00080 1.28709 X6 -1.06427 -0.00003 0.00000 -0.00016 -0.00015 -1.06443 Y6 -0.65181 0.00000 0.00000 -0.00014 -0.00015 -0.65196 Z6 0.76296 0.00003 0.00000 -0.00022 -0.00022 0.76275 X7 -0.46457 0.00000 0.00000 -0.00038 -0.00037 -0.46494 Y7 -0.76177 0.00000 0.00000 -0.00063 -0.00063 -0.76240 Z7 2.74966 0.00000 0.00000 -0.00017 -0.00017 2.74948 X8 -1.29820 0.00001 0.00000 0.00003 0.00004 -1.29815 Y8 -2.60507 0.00000 0.00000 0.00002 0.00001 -2.60506 Z8 0.10337 0.00000 0.00000 -0.00073 -0.00073 0.10264 X9 1.06427 0.00003 0.00000 0.00016 0.00015 1.06443 Y9 0.65181 0.00000 0.00000 0.00014 0.00015 0.65196 Z9 -0.76296 -0.00003 0.00000 0.00022 0.00022 -0.76275 X10 1.29820 -0.00001 0.00000 -0.00003 -0.00004 1.29815 Y10 2.60507 0.00000 0.00000 -0.00002 -0.00001 2.60506 Z10 -0.10337 0.00000 0.00000 0.00073 0.00073 -0.10264 X11 0.46457 0.00000 0.00000 0.00038 0.00037 0.46494 Y11 0.76177 0.00000 0.00000 0.00063 0.00063 0.76240 Z11 -2.74966 0.00000 0.00000 0.00017 0.00017 -2.74948 X12 3.54377 -0.00001 0.00000 0.00007 0.00008 3.54385 Y12 -0.72643 0.00000 0.00000 0.00004 0.00006 -0.72636 Z12 -0.58174 0.00000 0.00000 0.00028 0.00028 -0.58146 X13 3.54405 0.00000 0.00000 -0.00017 -0.00015 3.54389 Y13 -2.66516 0.00000 0.00000 -0.00015 -0.00014 -2.66530 Z13 -1.28789 0.00000 0.00000 0.00080 0.00080 -1.28709 X14 5.67056 0.00001 0.00000 0.00030 0.00030 5.67086 Y14 0.22301 0.00000 0.00000 0.00007 0.00010 0.22311 Z14 0.38022 0.00000 0.00000 -0.00021 -0.00021 0.38001 X15 5.76224 0.00000 0.00000 0.00060 0.00058 5.76282 Y15 2.14427 0.00000 0.00000 0.00022 0.00025 2.14451 Z15 1.10929 0.00000 0.00000 -0.00061 -0.00060 1.10869 X16 7.40451 0.00000 0.00000 0.00019 0.00019 7.40470 Y16 -0.87408 0.00000 0.00000 -0.00009 -0.00005 -0.87413 Z16 0.47016 0.00000 0.00000 -0.00008 -0.00008 0.47008 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000804 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-1.010579D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-292|Freq|RB3LYP|6-31G(d)|C6H10|DSB113|03-Ma r-2016|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultraf ine||Title Card Required||0,1|C,-3.00073238,-0.11801138,-0.20120298|H, -3.04924585,-1.13469714,-0.58701259|H,-3.91829798,0.46254481,-0.248798 39|C,-1.87528483,0.38440772,0.30784319|H,-1.87542869,1.41034194,0.6815 2351|C,-0.56318982,-0.34492158,0.40374267|H,-0.24584022,-0.40311074,1. 45505556|H,-0.6869757,-1.37854433,0.05470364|C,0.56318982,0.34492158,- 0.40374267|H,0.6869757,1.37854433,-0.05470364|H,0.24584022,0.40311074, -1.45505556|C,1.87528483,-0.38440772,-0.30784319|H,1.87542869,-1.41034 194,-0.68152351|C,3.00073238,0.11801138,0.20120298|H,3.04924585,1.1346 9714,0.58701259|H,3.91829798,-0.46254481,0.24879839||Version=EM64W-G09 RevD.01|State=1-AG|HF=-234.6117106|RMSD=7.764e-009|RMSF=9.328e-006|Zer oPoint=0.1424954|Thermal=0.1498441|Dipole=0.,0.,0.|DipoleDeriv=-0.1440 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WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY Job cpu time: 0 days 0 hours 1 minutes 39.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 03 15:00:20 2016.