Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4712. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\{freq anti 1 linkage} .chk Default route: MaxDisk=10GB --------------------------------------- # freq b3lyp/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=-5,140=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 -0.57325 -0.29691 0.51978 C 0.57325 -0.29693 -0.51978 H -0.48418 0.58921 1.16013 H -0.44935 -1.1727 1.17548 C 1.93475 -0.33748 0.11819 H 0.44935 -1.17274 -1.17544 H 0.48419 0.58917 -1.16016 C 2.87455 0.59934 -0.01332 H 2.13951 -1.20869 0.74393 H 3.8401 0.51647 0.47868 H 2.71521 1.48611 -0.624 C -2.87455 0.59933 0.01331 C -1.93475 -0.33748 -0.11818 H -3.84011 0.51645 -0.47868 H -2.71521 1.48612 0.62397 H -2.1395 -1.2087 -0.7439 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 -0.573247 -0.296906 0.519784 2 6 0 0.573250 -0.296926 -0.519781 3 1 0 -0.484183 0.589211 1.160130 4 1 0 -0.449351 -1.172696 1.175477 5 6 0 1.934752 -0.337475 0.118185 6 1 0 0.449352 -1.172740 -1.175441 7 1 0 0.484188 0.589168 -1.160159 8 6 0 2.874550 0.599336 -0.013324 9 1 0 2.139508 -1.208688 0.743927 10 1 0 3.840100 0.516466 0.478675 11 1 0 2.715205 1.486109 -0.624002 12 6 0 -2.874553 0.599332 0.013314 13 6 0 -1.934751 -0.337476 -0.118178 14 1 0 -3.840105 0.516446 -0.478678 15 1 0 -2.715211 1.486119 0.623973 16 1 0 -2.139504 -1.208704 -0.743901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547627 0.000000 3 H 1.096895 2.173823 0.000000 4 H 1.101041 2.164852 1.762318 0.000000 5 C 2.540273 1.504105 2.792068 2.738505 0.000000 6 H 2.164851 1.101041 3.070969 2.516840 2.139521 7 H 2.173823 1.096895 2.514256 3.070970 2.144054 8 C 3.602049 2.521064 3.557834 3.949894 1.333465 9 H 2.870649 2.209396 3.207713 2.624828 1.092012 10 H 4.487861 3.511528 4.378253 4.662423 2.118849 11 H 3.911688 2.788915 3.771424 4.507969 2.117878 12 C 2.521064 3.602057 2.651256 3.220607 4.900818 13 C 1.504106 2.540275 2.144054 2.139521 3.876715 14 H 3.511528 4.487869 3.735398 4.133599 5.868083 15 H 2.788914 3.911700 2.463614 3.536605 5.020306 16 H 2.209397 2.870645 3.098051 2.557719 4.254620 6 7 8 9 10 6 H 0.000000 7 H 1.762319 0.000000 8 C 3.220614 2.651257 0.000000 9 H 2.557712 3.098050 2.093482 0.000000 10 H 4.133605 3.735399 1.086838 2.436910 0.000000 11 H 3.536616 2.463616 1.088432 3.076457 1.849728 12 C 3.949902 3.557848 5.749165 5.379920 6.731270 13 C 2.738507 2.792071 4.900815 4.254624 5.868079 14 H 4.662432 4.378266 6.731272 6.342446 7.739643 15 H 4.507980 3.771446 5.695433 5.553798 6.628231 16 H 2.624823 3.207705 5.379915 4.530295 6.342442 11 12 13 14 15 11 H 0.000000 12 C 5.695431 0.000000 13 C 5.020300 1.333464 0.000000 14 H 6.628232 1.086838 2.118848 0.000000 15 H 5.571971 1.088433 2.117877 1.849727 0.000000 16 H 5.553791 2.093482 1.092012 2.436910 3.076457 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573247 -0.296906 0.519784 2 6 0 0.573250 -0.296926 -0.519781 3 1 0 -0.484183 0.589211 1.160130 4 1 0 -0.449351 -1.172696 1.175477 5 6 0 1.934752 -0.337475 0.118185 6 1 0 0.449352 -1.172740 -1.175441 7 1 0 0.484188 0.589168 -1.160159 8 6 0 2.874550 0.599336 -0.013324 9 1 0 2.139508 -1.208688 0.743927 10 1 0 3.840100 0.516466 0.478675 11 1 0 2.715205 1.486109 -0.624002 12 6 0 -2.874553 0.599332 0.013314 13 6 0 -1.934751 -0.337476 -0.118178 14 1 0 -3.840105 0.516446 -0.478678 15 1 0 -2.715211 1.486119 0.623973 16 1 0 -2.139504 -1.208704 -0.743901 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7774121 1.3830401 1.3455012 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6610445231 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611790553 A.U. after 13 cycles NFock= 13 Conv=0.61D-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 canonical form, NReq=19573739. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.57D+01 5.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.28D+00 6.91D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.46D-02 3.99D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.93D-05 1.13D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.27D-08 2.73D-05. 14 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.91D-11 7.30D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.24D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 257 with 51 vectors. Isotropic polarizability for W= 0.000000 63.11 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18741 -10.18724 -10.18690 -10.18688 -10.17588 Alpha occ. eigenvalues -- -10.17588 -0.80861 -0.76778 -0.70919 -0.63018 Alpha occ. eigenvalues -- -0.55405 -0.54937 -0.47639 -0.45426 -0.42847 Alpha occ. eigenvalues -- -0.42757 -0.38945 -0.36543 -0.35968 -0.33975 Alpha occ. eigenvalues -- -0.32882 -0.25969 -0.24549 Alpha virt. eigenvalues -- 0.01932 0.02841 0.10685 0.12479 0.12890 Alpha virt. eigenvalues -- 0.12991 0.15200 0.17362 0.18027 0.18171 Alpha virt. eigenvalues -- 0.19958 0.20476 0.24532 0.29823 0.30922 Alpha virt. eigenvalues -- 0.37476 0.37848 0.50007 0.50148 0.52787 Alpha virt. eigenvalues -- 0.53738 0.54770 0.58096 0.60554 0.61208 Alpha virt. eigenvalues -- 0.65033 0.67136 0.67546 0.68902 0.70425 Alpha virt. eigenvalues -- 0.71493 0.74648 0.82794 0.84882 0.85621 Alpha virt. eigenvalues -- 0.86667 0.88858 0.90225 0.90972 0.93425 Alpha virt. eigenvalues -- 0.94676 0.94780 0.96687 0.98188 1.12229 Alpha virt. eigenvalues -- 1.13597 1.21562 1.24005 1.27487 1.35304 Alpha virt. eigenvalues -- 1.44351 1.48254 1.52688 1.52800 1.62140 Alpha virt. eigenvalues -- 1.68756 1.70511 1.80173 1.85693 1.86611 Alpha virt. eigenvalues -- 1.92464 1.92960 1.98324 1.99668 2.05630 Alpha virt. eigenvalues -- 2.05661 2.14775 2.18878 2.24135 2.25401 Alpha virt. eigenvalues -- 2.34339 2.35165 2.43047 2.44991 2.52974 Alpha virt. eigenvalues -- 2.60311 2.61701 2.74829 2.81625 2.86272 Alpha virt. eigenvalues -- 2.93098 4.10224 4.13141 4.18581 4.32580 Alpha virt. eigenvalues -- 4.39051 4.51434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057192 0.350948 0.366392 0.365628 -0.040651 -0.046303 2 C 0.350948 5.057192 -0.036637 -0.046303 0.385975 0.365628 3 H 0.366392 -0.036637 0.587702 -0.035371 0.000810 0.005782 4 H 0.365628 -0.046303 -0.035371 0.605677 -0.002573 -0.004233 5 C -0.040651 0.385975 0.000810 -0.002573 4.772230 -0.033918 6 H -0.046303 0.365628 0.005782 -0.004233 -0.033918 0.605677 7 H -0.036637 0.366392 -0.004905 0.005782 -0.037138 -0.035371 8 C -0.001345 -0.032845 0.001448 0.000131 0.687134 0.000667 9 H -0.002068 -0.057082 -0.000162 0.004481 0.366144 -0.001810 10 H -0.000103 0.004940 -0.000044 0.000006 -0.024982 -0.000214 11 H 0.000173 -0.012182 0.000069 0.000020 -0.035138 0.000165 12 C -0.032845 -0.001345 -0.006361 0.000667 -0.000014 0.000131 13 C 0.385975 -0.040650 -0.037138 -0.033919 0.004141 -0.002573 14 H 0.004940 -0.000103 0.000060 -0.000214 0.000002 0.000006 15 H -0.012183 0.000173 0.006860 0.000165 -0.000008 0.000020 16 H -0.057083 -0.002068 0.005277 -0.001810 -0.000021 0.004481 7 8 9 10 11 12 1 C -0.036637 -0.001345 -0.002068 -0.000103 0.000173 -0.032845 2 C 0.366392 -0.032845 -0.057082 0.004940 -0.012182 -0.001345 3 H -0.004905 0.001448 -0.000162 -0.000044 0.000069 -0.006361 4 H 0.005782 0.000131 0.004481 0.000006 0.000020 0.000667 5 C -0.037138 0.687134 0.366144 -0.024982 -0.035138 -0.000014 6 H -0.035371 0.000667 -0.001810 -0.000214 0.000165 0.000131 7 H 0.587702 -0.006361 0.005277 0.000060 0.006860 0.001448 8 C -0.006361 5.004060 -0.047007 0.365699 0.368818 0.000002 9 H 0.005277 -0.047007 0.611352 -0.008282 0.006128 -0.000001 10 H 0.000060 0.365699 -0.008282 0.568619 -0.043720 0.000000 11 H 0.006860 0.368818 0.006128 -0.043720 0.573558 -0.000001 12 C 0.001448 0.000002 -0.000001 0.000000 -0.000001 5.004060 13 C 0.000810 -0.000014 -0.000021 0.000002 -0.000008 0.687134 14 H -0.000044 0.000000 0.000000 0.000000 0.000000 0.365699 15 H 0.000069 -0.000001 0.000000 0.000000 0.000000 0.368818 16 H -0.000162 -0.000001 0.000004 0.000000 0.000000 -0.047007 13 14 15 16 1 C 0.385975 0.004940 -0.012183 -0.057083 2 C -0.040650 -0.000103 0.000173 -0.002068 3 H -0.037138 0.000060 0.006860 0.005277 4 H -0.033919 -0.000214 0.000165 -0.001810 5 C 0.004141 0.000002 -0.000008 -0.000021 6 H -0.002573 0.000006 0.000020 0.004481 7 H 0.000810 -0.000044 0.000069 -0.000162 8 C -0.000014 0.000000 -0.000001 -0.000001 9 H -0.000021 0.000000 0.000000 0.000004 10 H 0.000002 0.000000 0.000000 0.000000 11 H -0.000008 0.000000 0.000000 0.000000 12 C 0.687134 0.365699 0.368818 -0.047007 13 C 4.772230 -0.024982 -0.035138 0.366144 14 H -0.024982 0.568619 -0.043720 -0.008282 15 H -0.035138 -0.043720 0.573559 0.006128 16 H 0.366144 -0.008282 0.006128 0.611352 Mulliken charges: 1 1 C -0.302031 2 C -0.302031 3 H 0.146218 4 H 0.141867 5 C -0.041992 6 H 0.141866 7 H 0.146218 8 C -0.340385 9 H 0.123048 10 H 0.138020 11 H 0.135256 12 C -0.340386 13 C -0.041992 14 H 0.138020 15 H 0.135256 16 H 0.123048 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013946 2 C -0.013946 5 C 0.081055 8 C -0.067109 12 C -0.067110 13 C 0.081056 APT charges: 1 1 C 0.102342 2 C 0.102342 3 H -0.037953 4 H -0.048476 5 C 0.074485 6 H -0.048475 7 H -0.037953 8 C -0.108867 9 H -0.015463 10 H 0.016184 11 H 0.017748 12 C -0.108866 13 C 0.074485 14 H 0.016184 15 H 0.017748 16 H -0.015463 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015913 2 C 0.015913 5 C 0.059022 8 C -0.074934 12 C -0.074934 13 C 0.059021 Electronic spatial extent (au): = 912.0292 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2611 Z= 0.0000 Tot= 0.2611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5449 YY= -36.7722 ZZ= -39.2240 XY= 0.0000 XZ= 1.4173 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3645 YY= 1.4082 ZZ= -1.0436 XY= 0.0000 XZ= 1.4173 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.5158 ZZZ= 0.0000 XYY= -0.0001 XXY= 3.6586 XXZ= 0.0000 XZZ= 0.0001 YZZ= -0.6706 YYZ= 0.0000 XYZ= -4.5915 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1004.5628 YYYY= -121.3009 ZZZZ= -95.4283 XXXY= 0.0005 XXXZ= 34.4486 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.4757 ZZZY= -0.0002 XXYY= -190.6062 XXZZ= -197.5870 YYZZ= -33.9827 XXYZ= -0.0001 YYXZ= -2.5375 ZZXY= 0.0001 N-N= 2.116610445231D+02 E-N=-9.652931985582D+02 KE= 2.322229586071D+02 Exact polarizability: 86.719 0.000 59.485 5.048 0.000 43.135 Approx polarizability: 105.696 0.000 93.602 5.435 0.000 60.176 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -23.1908 -6.8543 -0.0001 0.0002 0.0009 9.6908 Low frequencies --- 75.0703 100.4012 110.5181 Diagonal vibrational polarizability: 1.8224304 1.6997678 2.8489478 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 A A A Frequencies -- 75.0700 100.3908 110.1873 Red. masses -- 2.9599 1.9568 2.5010 Frc consts -- 0.0098 0.0116 0.0179 IR Inten -- 0.0224 0.0216 0.1392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.17 -0.02 -0.03 -0.08 -0.04 0.05 0.16 -0.10 2 6 0.01 0.17 0.02 0.03 -0.08 0.04 0.05 -0.16 -0.10 3 1 -0.09 0.20 -0.06 -0.02 -0.15 0.04 0.12 0.29 -0.30 4 1 0.03 0.21 0.04 -0.14 -0.15 -0.11 0.02 0.30 0.10 5 6 0.00 0.01 0.04 0.00 0.07 0.13 0.02 -0.08 -0.03 6 1 -0.03 0.21 -0.04 0.14 -0.15 0.11 0.02 -0.30 0.10 7 1 0.09 0.20 0.06 0.02 -0.15 -0.04 0.12 -0.29 -0.30 8 6 0.17 -0.17 -0.04 0.02 0.02 -0.10 -0.07 0.04 0.12 9 1 -0.15 0.02 0.10 -0.04 0.24 0.38 0.06 -0.09 -0.06 10 1 0.16 -0.31 -0.03 0.00 0.14 -0.04 -0.11 0.13 0.22 11 1 0.33 -0.19 -0.11 0.06 -0.15 -0.36 -0.12 0.07 0.17 12 6 -0.17 -0.17 0.04 -0.02 0.02 0.10 -0.07 -0.04 0.12 13 6 0.00 0.01 -0.04 0.00 0.07 -0.13 0.02 0.08 -0.03 14 1 -0.16 -0.31 0.03 0.00 0.14 0.04 -0.11 -0.13 0.22 15 1 -0.33 -0.19 0.11 -0.06 -0.15 0.36 -0.12 -0.07 0.17 16 1 0.15 0.02 -0.10 0.04 0.24 -0.38 0.06 0.09 -0.06 4 5 6 A A A Frequencies -- 217.5512 348.6978 416.0774 Red. masses -- 1.9097 2.6235 2.0485 Frc consts -- 0.0533 0.1879 0.2089 IR Inten -- 0.1970 0.0651 0.0028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.13 -0.09 -0.05 -0.07 -0.04 0.08 -0.08 2 6 -0.02 -0.03 0.13 0.09 -0.05 0.07 0.04 0.08 0.08 3 1 -0.03 0.02 0.15 -0.11 -0.07 -0.04 -0.21 0.19 -0.20 4 1 -0.11 0.00 0.12 -0.18 -0.06 -0.06 -0.01 0.20 0.09 5 6 0.07 -0.09 -0.06 0.18 0.00 0.00 0.01 -0.10 0.10 6 1 -0.11 0.00 0.12 0.18 -0.06 0.06 0.01 0.20 -0.09 7 1 -0.03 -0.02 0.15 0.11 -0.07 0.04 0.21 0.19 0.20 8 6 -0.05 0.03 -0.06 0.14 0.06 0.00 -0.10 -0.01 -0.06 9 1 0.26 -0.21 -0.30 0.36 -0.12 -0.22 0.08 -0.14 0.01 10 1 0.07 0.03 -0.28 0.24 -0.02 -0.20 0.02 0.15 -0.28 11 1 -0.27 0.14 0.17 0.01 0.18 0.21 -0.39 -0.04 -0.03 12 6 -0.05 -0.03 -0.06 -0.14 0.06 0.00 0.10 -0.01 0.06 13 6 0.07 0.09 -0.06 -0.18 0.00 0.00 -0.01 -0.10 -0.10 14 1 0.07 -0.03 -0.28 -0.24 -0.02 0.20 -0.02 0.15 0.28 15 1 -0.27 -0.14 0.17 -0.01 0.18 -0.21 0.39 -0.04 0.03 16 1 0.26 0.21 -0.30 -0.36 -0.12 0.22 -0.08 -0.14 -0.01 7 8 9 A A A Frequencies -- 437.3455 634.0740 663.1812 Red. masses -- 1.8296 1.4986 1.5034 Frc consts -- 0.2062 0.3550 0.3896 IR Inten -- 1.9736 5.9548 16.0949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.04 0.04 0.03 0.00 -0.04 -0.03 0.01 0.06 2 6 -0.09 -0.04 0.04 -0.03 0.00 0.04 -0.03 -0.01 0.06 3 1 -0.22 0.19 -0.15 0.08 -0.13 0.12 -0.08 -0.05 0.15 4 1 -0.04 0.19 0.23 -0.09 -0.13 -0.19 -0.22 -0.07 -0.01 5 6 -0.02 0.10 -0.08 -0.10 0.07 0.06 0.05 -0.05 -0.11 6 1 -0.04 -0.19 0.23 0.09 -0.13 0.19 -0.22 0.07 -0.01 7 1 -0.22 -0.19 -0.15 -0.08 -0.13 -0.12 -0.08 0.05 0.15 8 6 0.10 0.01 0.03 -0.02 -0.03 -0.01 0.01 0.02 0.01 9 1 0.02 0.02 -0.19 0.00 -0.09 -0.20 -0.03 0.13 0.16 10 1 0.08 -0.28 0.02 0.12 -0.32 -0.34 -0.18 0.20 0.42 11 1 0.28 0.15 0.20 -0.07 0.15 0.26 0.19 -0.12 -0.23 12 6 0.10 -0.01 0.03 0.02 -0.03 0.01 0.01 -0.02 0.01 13 6 -0.02 -0.10 -0.08 0.10 0.07 -0.06 0.05 0.05 -0.11 14 1 0.08 0.28 0.02 -0.12 -0.32 0.34 -0.18 -0.20 0.42 15 1 0.28 -0.15 0.20 0.07 0.15 -0.26 0.19 0.12 -0.23 16 1 0.02 -0.02 -0.19 0.00 -0.09 0.20 -0.03 -0.13 0.16 10 11 12 A A A Frequencies -- 789.9276 938.2929 938.8337 Red. masses -- 1.2231 1.6973 1.3433 Frc consts -- 0.4497 0.8804 0.6976 IR Inten -- 0.3635 23.6696 16.3592 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.01 0.10 0.00 0.05 -0.01 0.00 -0.02 2 6 -0.02 -0.08 0.01 0.10 0.00 0.05 0.01 0.00 0.02 3 1 0.13 0.20 -0.41 0.14 -0.01 0.07 -0.03 0.00 -0.02 4 1 -0.10 0.21 0.40 0.10 -0.01 0.04 -0.02 0.00 -0.01 5 6 -0.03 0.04 0.01 -0.04 0.00 -0.06 -0.02 0.02 0.02 6 1 0.10 0.21 -0.40 0.10 0.01 0.04 0.02 0.00 0.01 7 1 -0.13 0.20 0.41 0.14 0.01 0.07 0.03 0.00 0.02 8 6 0.00 0.01 -0.01 -0.11 0.04 0.04 0.03 -0.06 -0.10 9 1 0.07 0.04 -0.02 0.03 0.06 -0.01 0.02 0.01 -0.01 10 1 0.00 -0.14 -0.03 -0.04 -0.47 -0.18 -0.22 0.18 0.43 11 1 0.11 0.06 0.04 0.33 -0.09 -0.25 -0.12 0.25 0.38 12 6 0.00 0.01 0.01 -0.11 -0.04 0.04 -0.03 -0.06 0.10 13 6 0.03 0.04 -0.01 -0.04 0.00 -0.06 0.02 0.02 -0.02 14 1 0.00 -0.14 0.03 -0.04 0.47 -0.18 0.22 0.18 -0.43 15 1 -0.11 0.06 -0.04 0.33 0.09 -0.25 0.12 0.25 -0.38 16 1 -0.07 0.04 0.02 0.03 -0.06 -0.01 -0.02 0.01 0.01 13 14 15 A A A Frequencies -- 939.9668 957.7504 971.8969 Red. masses -- 1.6217 1.7394 1.4481 Frc consts -- 0.8442 0.9400 0.8059 IR Inten -- 34.9363 0.0910 4.3476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 -0.04 0.06 -0.01 0.13 -0.05 0.10 -0.03 2 6 -0.09 -0.01 -0.04 -0.06 -0.01 -0.13 -0.05 -0.10 -0.03 3 1 -0.10 0.00 -0.03 0.24 0.02 0.05 0.20 -0.10 0.21 4 1 -0.13 -0.01 -0.07 0.04 0.00 0.15 -0.21 -0.13 -0.30 5 6 0.05 -0.03 0.01 0.02 0.02 0.07 0.01 0.00 0.05 6 1 -0.13 0.01 -0.07 -0.04 0.00 -0.15 -0.21 0.13 -0.30 7 1 -0.10 0.00 -0.03 -0.24 0.02 -0.05 0.20 0.10 0.21 8 6 0.03 0.06 0.10 0.09 -0.02 0.02 0.01 0.03 -0.03 9 1 0.00 -0.03 0.04 -0.16 -0.09 -0.02 0.28 0.10 0.11 10 1 0.29 0.02 -0.42 0.22 0.36 -0.16 -0.03 -0.20 0.01 11 1 0.01 -0.25 -0.34 -0.37 -0.06 0.09 0.19 0.19 0.14 12 6 0.03 -0.06 0.10 -0.09 -0.02 -0.02 0.01 -0.03 -0.03 13 6 0.05 0.03 0.01 -0.02 0.02 -0.07 0.01 0.00 0.05 14 1 0.29 -0.02 -0.42 -0.22 0.36 0.16 -0.03 0.20 0.01 15 1 0.01 0.25 -0.34 0.37 -0.06 -0.09 0.19 -0.19 0.14 16 1 0.00 0.03 0.04 0.16 -0.09 0.02 0.28 -0.10 0.11 16 17 18 A A A Frequencies -- 1029.0521 1037.8381 1039.3566 Red. masses -- 2.5464 1.1736 1.1085 Frc consts -- 1.5888 0.7448 0.7055 IR Inten -- 5.6440 2.9906 17.6458 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.16 -0.05 -0.01 0.05 -0.01 0.01 -0.01 2 6 -0.20 0.00 0.16 0.05 -0.01 -0.05 -0.01 -0.01 -0.01 3 1 0.23 -0.03 -0.13 -0.14 0.00 0.06 0.00 -0.02 0.03 4 1 0.40 0.01 -0.17 -0.01 0.02 0.08 0.02 0.00 -0.02 5 6 0.05 -0.04 -0.02 0.02 -0.02 -0.04 -0.02 0.03 0.06 6 1 -0.40 0.01 0.17 0.01 0.02 -0.08 0.02 0.00 -0.02 7 1 -0.23 -0.03 0.13 0.14 0.00 -0.06 0.00 0.02 0.03 8 6 0.04 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 9 1 0.00 0.18 0.32 -0.16 0.26 0.42 0.24 -0.27 -0.44 10 1 0.09 0.04 -0.07 0.06 -0.18 -0.19 -0.09 0.10 0.19 11 1 -0.04 0.08 0.12 -0.08 0.19 0.28 0.14 -0.15 -0.26 12 6 -0.04 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 13 6 -0.05 -0.04 0.02 -0.02 -0.02 0.04 -0.02 -0.03 0.06 14 1 -0.09 0.04 0.07 -0.06 -0.18 0.19 -0.09 -0.10 0.19 15 1 0.04 0.08 -0.12 0.08 0.19 -0.28 0.14 0.15 -0.26 16 1 0.00 0.18 -0.32 0.16 0.26 -0.42 0.24 0.27 -0.44 19 20 21 A A A Frequencies -- 1098.3887 1189.5448 1255.2964 Red. masses -- 1.5347 2.0887 1.4582 Frc consts -- 1.0909 1.7414 1.3538 IR Inten -- 0.0356 1.7776 0.1905 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.10 0.07 0.13 0.04 0.02 0.06 0.04 2 6 -0.04 -0.01 -0.10 0.07 -0.13 0.04 -0.02 0.06 -0.04 3 1 -0.22 0.01 0.11 0.13 -0.08 0.32 0.51 -0.01 0.08 4 1 0.44 0.01 0.04 -0.11 -0.07 -0.19 -0.35 -0.04 -0.02 5 6 0.02 -0.02 0.10 -0.09 0.09 -0.06 0.07 -0.06 0.05 6 1 -0.44 0.01 -0.04 -0.11 0.07 -0.19 0.35 -0.04 0.02 7 1 0.22 0.01 -0.11 0.13 0.08 0.32 -0.51 -0.01 -0.08 8 6 -0.01 0.03 -0.03 0.05 -0.03 0.04 -0.04 0.02 -0.03 9 1 0.37 -0.02 -0.02 -0.30 -0.02 -0.15 0.08 -0.03 0.09 10 1 -0.05 -0.15 0.03 0.15 0.21 -0.11 -0.11 -0.17 0.07 11 1 0.21 0.10 0.02 -0.25 -0.11 -0.02 0.13 0.07 0.02 12 6 0.01 0.03 0.03 0.05 0.03 0.04 0.04 0.02 0.03 13 6 -0.02 -0.02 -0.10 -0.09 -0.09 -0.06 -0.07 -0.06 -0.05 14 1 0.05 -0.15 -0.03 0.15 -0.21 -0.11 0.11 -0.17 -0.07 15 1 -0.21 0.10 -0.02 -0.25 0.11 -0.02 -0.13 0.07 -0.02 16 1 -0.37 -0.02 0.02 -0.30 0.02 -0.15 -0.08 -0.03 -0.09 22 23 24 A A A Frequencies -- 1286.7941 1323.1859 1337.6417 Red. masses -- 1.2759 1.1031 1.2395 Frc consts -- 1.2448 1.1379 1.3067 IR Inten -- 5.9285 0.2305 1.2528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.04 -0.01 -0.05 0.01 0.01 0.02 0.01 2 6 -0.09 0.00 0.04 -0.01 0.05 0.01 -0.01 0.02 -0.01 3 1 0.39 0.02 -0.06 0.52 0.03 -0.18 0.03 0.00 0.04 4 1 0.52 -0.01 -0.10 -0.36 0.01 0.16 -0.13 0.00 0.01 5 6 -0.01 0.00 -0.05 -0.03 0.00 0.00 -0.01 0.04 -0.04 6 1 0.52 0.01 -0.10 -0.36 -0.01 0.16 0.13 0.00 -0.01 7 1 0.39 -0.02 -0.06 0.52 -0.03 -0.18 -0.03 0.00 -0.04 8 6 0.01 -0.02 0.02 0.02 0.02 0.00 -0.01 -0.07 0.04 9 1 0.16 0.10 0.04 -0.11 -0.06 -0.05 0.54 0.27 0.09 10 1 0.02 0.10 0.01 0.04 0.08 -0.03 -0.01 -0.02 0.02 11 1 -0.05 -0.06 -0.02 0.08 0.05 0.00 -0.26 -0.16 -0.02 12 6 0.01 0.02 0.02 0.02 -0.02 0.00 0.01 -0.07 -0.04 13 6 -0.01 0.00 -0.05 -0.03 0.00 0.00 0.01 0.04 0.04 14 1 0.02 -0.10 0.01 0.04 -0.08 -0.03 0.01 -0.02 -0.02 15 1 -0.05 0.06 -0.02 0.08 -0.05 0.00 0.26 -0.16 0.02 16 1 0.16 -0.10 0.04 -0.11 0.06 -0.05 -0.54 0.27 -0.09 25 26 27 A A A Frequencies -- 1343.5372 1382.7212 1473.9094 Red. masses -- 1.2675 1.4108 1.1814 Frc consts -- 1.3480 1.5892 1.5122 IR Inten -- 0.5160 0.5688 1.5475 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 0.13 0.01 0.00 -0.03 0.01 0.02 2 6 0.03 0.03 -0.01 -0.13 0.01 0.00 0.03 0.01 -0.02 3 1 -0.01 0.01 -0.07 -0.43 -0.04 0.14 0.09 0.10 -0.14 4 1 -0.25 0.00 0.08 -0.46 0.02 0.13 -0.02 -0.11 -0.16 5 6 -0.02 0.05 -0.03 -0.01 -0.03 0.00 -0.07 -0.04 -0.01 6 1 -0.25 0.00 0.08 0.46 0.02 -0.13 0.02 -0.11 0.16 7 1 -0.01 -0.01 -0.07 0.43 -0.04 -0.14 -0.09 0.10 0.14 8 6 -0.01 -0.07 0.04 0.01 0.01 0.00 -0.01 -0.02 0.01 9 1 0.51 0.25 0.06 0.00 -0.03 0.00 0.17 0.06 0.05 10 1 0.00 -0.03 0.00 0.03 0.12 -0.02 0.14 0.40 -0.18 11 1 -0.26 -0.16 -0.02 0.13 0.05 0.00 0.37 0.13 0.10 12 6 -0.01 0.07 0.04 -0.01 0.01 0.00 0.01 -0.02 -0.01 13 6 -0.02 -0.05 -0.03 0.01 -0.03 0.00 0.07 -0.04 0.01 14 1 0.00 0.03 0.00 -0.03 0.12 0.02 -0.14 0.40 0.18 15 1 -0.26 0.16 -0.02 -0.13 0.05 0.00 -0.37 0.13 -0.10 16 1 0.51 -0.25 0.06 0.00 -0.03 0.00 -0.17 0.06 -0.05 28 29 30 A A A Frequencies -- 1476.6038 1507.9390 1522.0876 Red. masses -- 1.1786 1.1106 1.1074 Frc consts -- 1.5141 1.4879 1.5116 IR Inten -- 0.1425 2.1335 4.8369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 -0.03 0.00 -0.05 -0.02 0.00 -0.06 2 6 -0.03 -0.01 0.01 0.03 0.00 0.05 -0.02 0.00 -0.06 3 1 0.10 0.06 -0.09 0.14 -0.30 0.36 0.11 -0.31 0.37 4 1 -0.04 -0.07 -0.09 0.09 0.30 0.34 0.06 0.31 0.37 5 6 0.07 0.04 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 6 1 -0.04 0.07 -0.09 -0.09 0.30 -0.34 0.06 -0.31 0.37 7 1 0.10 -0.06 -0.09 -0.14 -0.30 -0.36 0.11 0.31 0.37 8 6 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 9 1 -0.18 -0.06 -0.05 0.06 0.01 0.00 -0.02 0.00 0.01 10 1 -0.14 -0.42 0.19 0.04 0.14 -0.06 -0.02 -0.09 0.03 11 1 -0.39 -0.13 -0.11 0.12 0.03 0.03 -0.08 -0.02 -0.02 12 6 0.01 -0.03 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 13 6 0.07 -0.04 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 14 1 -0.14 0.42 0.19 -0.04 0.14 0.06 -0.02 0.09 0.03 15 1 -0.39 0.13 -0.11 -0.12 0.03 -0.03 -0.08 0.02 -0.02 16 1 -0.18 0.06 -0.05 -0.06 0.01 0.00 -0.02 0.00 0.01 31 32 33 A A A Frequencies -- 1731.9607 1734.8624 3013.4077 Red. masses -- 4.4365 4.5029 1.0638 Frc consts -- 7.8409 7.9850 5.6916 IR Inten -- 4.7295 13.5507 12.8684 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.05 -0.02 0.01 0.01 -0.02 0.04 2 6 -0.03 -0.02 -0.01 0.05 0.02 0.01 -0.01 -0.02 -0.04 3 1 -0.10 0.02 -0.03 -0.14 0.02 -0.02 -0.02 -0.23 -0.15 4 1 0.10 0.00 0.02 0.07 0.00 0.02 -0.07 0.52 -0.38 5 6 0.23 0.18 0.00 -0.23 -0.18 0.00 0.00 0.00 0.00 6 1 -0.10 0.00 -0.02 0.07 0.00 0.02 0.07 0.52 0.38 7 1 0.10 0.02 0.03 -0.14 -0.02 -0.02 0.02 -0.23 0.15 8 6 -0.19 -0.18 0.02 0.19 0.18 -0.02 0.00 0.00 0.00 9 1 -0.26 0.01 -0.13 0.26 -0.01 0.13 0.00 -0.02 0.01 10 1 -0.08 0.25 -0.19 0.08 -0.24 0.19 0.00 0.00 0.00 11 1 0.32 -0.02 0.16 -0.32 0.03 -0.16 0.00 0.01 0.00 12 6 0.19 -0.18 -0.02 0.19 -0.18 -0.02 0.00 0.00 0.00 13 6 -0.23 0.18 0.00 -0.24 0.18 0.00 0.00 0.00 0.00 14 1 0.08 0.25 0.19 0.08 0.24 0.19 0.00 0.00 0.00 15 1 -0.32 -0.02 -0.16 -0.32 -0.03 -0.16 0.00 0.01 0.00 16 1 0.26 0.01 0.13 0.26 0.01 0.13 0.00 -0.02 -0.01 34 35 36 A A A Frequencies -- 3015.3988 3070.5172 3086.4181 Red. masses -- 1.0707 1.0900 1.0986 Frc consts -- 5.7359 6.0547 6.1661 IR Inten -- 42.0442 9.9674 26.3830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 0.00 0.05 0.03 0.00 -0.06 -0.02 2 6 -0.01 -0.03 -0.04 0.00 -0.05 0.03 0.00 -0.06 0.02 3 1 0.01 0.13 0.08 -0.06 -0.56 -0.40 0.05 0.52 0.37 4 1 0.08 -0.55 0.40 0.02 -0.10 0.09 -0.03 0.20 -0.16 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 6 1 0.08 0.55 0.40 0.02 0.10 0.09 0.03 0.20 0.16 7 1 0.01 -0.13 0.08 -0.06 0.56 -0.40 -0.05 0.52 -0.37 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.01 -0.06 0.05 0.02 -0.09 0.07 10 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 11 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 15 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 16 1 0.00 0.00 0.00 0.01 0.06 0.05 -0.02 -0.09 -0.07 37 38 39 A A A Frequencies -- 3134.7118 3135.1617 3156.1981 Red. masses -- 1.0839 1.0842 1.0656 Frc consts -- 6.2750 6.2786 6.2542 IR Inten -- 17.0657 43.7743 10.3471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 -0.01 -0.06 -0.04 0.01 0.08 0.06 0.00 0.00 0.00 4 1 0.01 -0.01 0.01 -0.01 0.05 -0.04 0.00 0.01 -0.01 5 6 0.01 -0.05 0.03 0.01 -0.05 0.03 0.00 0.01 -0.01 6 1 0.01 0.01 0.01 0.01 0.05 0.04 0.00 -0.01 -0.01 7 1 -0.01 0.06 -0.04 -0.01 0.08 -0.06 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.04 0.01 9 1 -0.13 0.54 -0.39 -0.13 0.54 -0.39 0.03 -0.12 0.09 10 1 0.14 -0.01 0.07 0.14 -0.02 0.07 0.37 -0.04 0.19 11 1 -0.01 0.06 -0.05 -0.01 0.07 -0.05 -0.09 0.44 -0.31 12 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.04 0.01 13 6 0.01 0.05 0.03 -0.01 -0.05 -0.03 0.00 -0.01 -0.01 14 1 0.14 0.01 0.07 -0.14 -0.02 -0.07 0.37 0.04 0.19 15 1 -0.01 -0.06 -0.05 0.01 0.07 0.05 -0.09 -0.45 -0.31 16 1 -0.13 -0.54 -0.39 0.13 0.53 0.38 0.03 0.12 0.09 40 41 42 A A A Frequencies -- 3156.4731 3234.3140 3234.4255 Red. masses -- 1.0659 1.1156 1.1156 Frc consts -- 6.2568 6.8760 6.8764 IR Inten -- 3.3048 34.6275 10.3192 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 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 4 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 6 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 8 6 0.03 0.04 -0.01 -0.05 0.03 -0.04 -0.05 0.03 -0.04 9 1 -0.03 0.12 -0.09 0.01 -0.06 0.04 0.01 -0.06 0.04 10 1 -0.37 0.04 -0.19 0.49 -0.04 0.25 0.49 -0.04 0.25 11 1 0.09 -0.45 0.31 0.06 -0.35 0.24 0.06 -0.35 0.24 12 6 -0.03 0.04 0.01 -0.05 -0.03 -0.04 0.05 0.03 0.04 13 6 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 14 1 0.36 0.04 0.19 0.49 0.04 0.25 -0.49 -0.04 -0.25 15 1 -0.09 -0.44 -0.31 0.06 0.35 0.24 -0.06 -0.35 -0.24 16 1 0.03 0.12 0.09 0.01 0.06 0.04 -0.01 -0.06 -0.04 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 -- 141.244661304.908851341.31521 X 0.99999 0.00000 0.00381 Y 0.00000 1.00000 0.00000 Z -0.00381 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.61322 0.06638 0.06457 Rotational constants (GHZ): 12.77741 1.38304 1.34550 Zero-point vibrational energy 374114.1 (Joules/Mol) 89.41541 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 108.01 144.44 158.53 313.01 501.70 (Kelvin) 598.64 629.24 912.29 954.17 1136.53 1349.99 1350.77 1352.40 1377.99 1398.34 1480.57 1493.22 1495.40 1580.33 1711.49 1806.09 1851.41 1903.77 1924.57 1933.05 1989.42 2120.62 2124.50 2169.59 2189.94 2491.90 2496.08 4335.62 4338.48 4417.78 4440.66 4510.15 4510.79 4541.06 4541.46 4653.45 4653.61 Zero-point correction= 0.142493 (Hartree/Particle) Thermal correction to Energy= 0.149824 Thermal correction to Enthalpy= 0.150768 Thermal correction to Gibbs Free Energy= 0.110929 Sum of electronic and zero-point Energies= -234.469298 Sum of electronic and thermal Energies= -234.461966 Sum of electronic and thermal Enthalpies= -234.461022 Sum of electronic and thermal Free Energies= -234.500862 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.016 25.463 83.850 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.005 Vibrational 92.239 19.502 17.715 Vibration 1 0.599 1.966 4.016 Vibration 2 0.604 1.949 3.447 Vibration 3 0.606 1.941 3.266 Vibration 4 0.646 1.814 1.979 Vibration 5 0.726 1.578 1.172 Vibration 6 0.779 1.435 0.905 Vibration 7 0.798 1.389 0.835 Q Log10(Q) Ln(Q) Total Bot 0.947387D-51 -51.023473 -117.485888 Total V=0 0.329913D+15 14.518399 33.429850 Vib (Bot) 0.182113D-63 -63.739658 -146.765986 Vib (Bot) 1 0.274538D+01 0.438603 1.009921 Vib (Bot) 2 0.204413D+01 0.310509 0.714974 Vib (Bot) 3 0.185869D+01 0.269206 0.619870 Vib (Bot) 4 0.910157D+00 -0.040884 -0.094138 Vib (Bot) 5 0.529557D+00 -0.276087 -0.635715 Vib (Bot) 6 0.423273D+00 -0.373379 -0.859738 Vib (Bot) 7 0.396107D+00 -0.402187 -0.926070 Vib (V=0) 0.634182D+02 1.802214 4.149751 Vib (V=0) 1 0.329054D+01 0.517268 1.191053 Vib (V=0) 2 0.260440D+01 0.415707 0.957201 Vib (V=0) 3 0.242476D+01 0.384669 0.885734 Vib (V=0) 4 0.153845D+01 0.187084 0.430778 Vib (V=0) 5 0.122831D+01 0.089307 0.205636 Vib (V=0) 6 0.115510D+01 0.062621 0.144190 Vib (V=0) 7 0.113789D+01 0.056100 0.129174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.177987D+06 5.250388 12.089465 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005466 -0.000007419 0.000028760 2 6 -0.000005889 -0.000007353 -0.000028576 3 1 -0.000002048 0.000000421 -0.000008320 4 1 0.000001485 -0.000000435 -0.000004165 5 6 0.000012515 0.000022218 0.000017505 6 1 -0.000001408 -0.000000499 0.000003987 7 1 0.000002032 0.000000432 0.000008279 8 6 -0.000011229 -0.000013233 0.000019181 9 1 -0.000006969 -0.000008681 0.000001255 10 1 0.000004820 0.000004937 0.000003686 11 1 0.000003786 0.000002152 -0.000000001 12 6 0.000010507 -0.000012290 -0.000018797 13 6 -0.000011421 0.000021304 -0.000017832 14 1 -0.000004904 0.000004902 -0.000003817 15 1 -0.000003760 0.000002012 -0.000000141 16 1 0.000007016 -0.000008467 -0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028760 RMS 0.000010756 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 --- 0.00062 0.00075 0.00120 0.00358 0.01166 Eigenvalues --- 0.01315 0.01380 0.02817 0.02872 0.03556 Eigenvalues --- 0.04621 0.04795 0.05883 0.06307 0.06865 Eigenvalues --- 0.07361 0.08307 0.08516 0.09498 0.11019 Eigenvalues --- 0.13471 0.14186 0.14490 0.17277 0.17589 Eigenvalues --- 0.20451 0.21010 0.24229 0.30871 0.43258 Eigenvalues --- 0.51114 0.57576 0.59056 0.69626 0.75982 Eigenvalues --- 0.77655 0.83814 0.84987 0.95312 0.96606 Eigenvalues --- 1.48221 1.48248 Angle between quadratic step and forces= 75.73 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000001 0.000000 0.000000 -0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.08328 0.00001 0.00000 0.00006 0.00006 -1.08322 Y1 -0.56107 -0.00001 0.00000 0.00008 0.00008 -0.56099 Z1 0.98225 0.00003 0.00000 0.00011 0.00011 0.98235 X2 1.08329 -0.00001 0.00000 -0.00007 -0.00007 1.08322 Y2 -0.56111 -0.00001 0.00000 0.00009 0.00009 -0.56102 Z2 -0.98224 -0.00003 0.00000 -0.00010 -0.00010 -0.98234 X3 -0.91497 0.00000 0.00000 0.00009 0.00008 -0.91489 Y3 1.11345 0.00000 0.00000 0.00018 0.00018 1.11363 Z3 2.19233 -0.00001 0.00000 -0.00007 -0.00007 2.19225 X4 -0.84915 0.00000 0.00000 0.00020 0.00019 -0.84896 Y4 -2.21607 0.00000 0.00000 0.00011 0.00011 -2.21596 Z4 2.22133 0.00000 0.00000 0.00010 0.00010 2.22143 X5 3.65615 0.00001 0.00000 -0.00006 -0.00006 3.65609 Y5 -0.63774 0.00002 0.00000 0.00000 0.00000 -0.63774 Z5 0.22334 0.00002 0.00000 -0.00004 -0.00004 0.22330 X6 0.84915 0.00000 0.00000 -0.00020 -0.00019 0.84896 Y6 -2.21616 0.00000 0.00000 0.00013 0.00013 -2.21603 Z6 -2.22126 0.00000 0.00000 -0.00011 -0.00011 -2.22137 X7 0.91498 0.00000 0.00000 -0.00009 -0.00009 0.91489 Y7 1.11337 0.00000 0.00000 0.00020 0.00020 1.11357 Z7 -2.19238 0.00001 0.00000 0.00009 0.00010 -2.19229 X8 5.43211 -0.00001 0.00000 0.00000 0.00000 5.43212 Y8 1.13258 -0.00001 0.00000 -0.00007 -0.00007 1.13251 Z8 -0.02518 0.00002 0.00000 0.00009 0.00010 -0.02508 X9 4.04308 -0.00001 0.00000 -0.00023 -0.00024 4.04285 Y9 -2.28409 -0.00001 0.00000 -0.00019 -0.00019 -2.28428 Z9 1.40582 0.00000 0.00000 -0.00022 -0.00021 1.40560 X10 7.25674 0.00000 0.00000 0.00004 0.00004 7.25678 Y10 0.97598 0.00000 0.00000 -0.00008 -0.00008 0.97590 Z10 0.90456 0.00000 0.00000 0.00004 0.00005 0.90461 X11 5.13099 0.00000 0.00000 0.00011 0.00011 5.13110 Y11 2.80834 0.00000 0.00000 -0.00005 -0.00005 2.80829 Z11 -1.17919 0.00000 0.00000 0.00007 0.00007 -1.17912 X12 -5.43212 0.00001 0.00000 0.00000 0.00000 -5.43212 Y12 1.13257 -0.00001 0.00000 -0.00007 -0.00007 1.13250 Z12 0.02516 -0.00002 0.00000 -0.00010 -0.00011 0.02505 X13 -3.65615 -0.00001 0.00000 0.00006 0.00006 -3.65609 Y13 -0.63774 0.00002 0.00000 -0.00001 -0.00001 -0.63775 Z13 -0.22332 -0.00002 0.00000 0.00005 0.00004 -0.22328 X14 -7.25675 0.00000 0.00000 -0.00003 -0.00003 -7.25678 Y14 0.97594 0.00000 0.00000 -0.00008 -0.00008 0.97586 Z14 -0.90457 0.00000 0.00000 -0.00005 -0.00007 -0.90464 X15 -5.13101 0.00000 0.00000 -0.00010 -0.00010 -5.13111 Y15 2.80836 0.00000 0.00000 -0.00005 -0.00004 2.80831 Z15 1.17914 0.00000 0.00000 -0.00008 -0.00009 1.17905 X16 -4.04308 0.00001 0.00000 0.00023 0.00023 -4.04284 Y16 -2.28412 -0.00001 0.00000 -0.00020 -0.00020 -2.28432 Z16 -1.40577 0.00000 0.00000 0.00023 0.00023 -1.40554 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000237 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-8.089455D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-139|Freq|RB3LYP|6-31G(d)|C6H10|YLC11|11-Mar -2014|0||# freq b3lyp/6-31g(d) geom=connectivity||Title Card Required| |0,1|C,-0.573247,-0.296906,0.519784|C,0.57325,-0.296926,-0.519781|H,-0 .484183,0.589211,1.16013|H,-0.449351,-1.172696,1.175477|C,1.934752,-0. 337475,0.118185|H,0.449352,-1.17274,-1.175441|H,0.484188,0.589168,-1.1 60159|C,2.87455,0.599336,-0.013324|H,2.139508,-1.208688,0.743927|H,3.8 401,0.516466,0.478675|H,2.715205,1.486109,-0.624002|C,-2.874553,0.5993 32,0.013314|C,-1.934751,-0.337476,-0.118178|H,-3.840105,0.516446,-0.47 8678|H,-2.715211,1.486119,0.623973|H,-2.139504,-1.208704,-0.743901||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-234.6117906|RMSD=6.105e-009|RMSF= 1.076e-005|ZeroPoint=0.1424925|Thermal=0.1498241|Dipole=0.,-0.1027386, 0.0000021|DipoleDeriv=0.0220382,-0.0011105,-0.0214887,0.0432372,0.1472 153,-0.034635,-0.1042735,-0.0966084,0.1377722,0.0220355,0.0011092,-0.0 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SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 2 minutes 19.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 09:14:40 2014.