Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3856. 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 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisat ionchairboat\IRC\51IRCfrequencyPART1.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; ------------------- 51IRCfrequencyPART1 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.25147 -0.97721 -0.19405 H -2.76102 -1.79354 0.31099 H -2.39365 -0.90889 -1.27101 C -1.49275 -0.10417 0.46874 H -1.37632 -0.21715 1.54855 C -0.76021 1.05709 -0.14632 H -1.17768 1.9979 0.24287 H -0.92747 1.06721 -1.23158 C 2.25158 -0.97709 0.1941 H 2.76114 -1.79346 -0.31089 H 2.39394 -0.90857 1.27103 C 1.49267 -0.10424 -0.46872 H 1.37607 -0.21743 -1.54849 C 0.76015 1.05708 0.14625 H 1.17765 1.99785 -0.243 H 0.92742 1.06728 1.23152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.251465 -0.977205 -0.194051 2 1 0 -2.761024 -1.793542 0.310988 3 1 0 -2.393653 -0.908885 -1.271014 4 6 0 -1.492748 -0.104173 0.468740 5 1 0 -1.376322 -0.217154 1.548551 6 6 0 -0.760206 1.057093 -0.146317 7 1 0 -1.177678 1.997895 0.242869 8 1 0 -0.927465 1.067211 -1.231583 9 6 0 2.251584 -0.977087 0.194097 10 1 0 2.761139 -1.793459 -0.310888 11 1 0 2.393941 -0.908573 1.271025 12 6 0 1.492671 -0.104244 -0.468718 13 1 0 1.376072 -0.217426 -1.548489 14 6 0 0.760152 1.057083 0.146254 15 1 0 1.177649 1.997846 -0.243003 16 1 0 0.927417 1.067282 1.231519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086794 0.000000 3 H 1.088455 1.849408 0.000000 4 C 1.333090 2.118343 2.118003 0.000000 5 H 2.092896 2.435972 3.076264 1.091930 0.000000 6 C 2.522796 3.512623 2.792519 1.504477 2.208140 7 H 3.192983 4.109333 3.495684 2.137516 2.578896 8 H 2.647468 3.731671 2.460938 2.140744 3.095192 9 C 4.519747 5.080010 4.871286 3.854534 3.946359 10 H 5.079972 5.557069 5.317536 4.642958 4.802170 11 H 4.871443 5.317754 5.420611 4.049330 3.843171 12 C 3.854356 4.642800 4.049030 3.129146 3.509023 13 H 3.945984 4.801808 3.842647 3.508870 4.143348 14 C 3.650202 4.533418 3.977457 2.555009 2.855633 15 H 4.540060 5.494968 4.718060 3.472187 3.826050 16 H 4.039489 4.757761 4.604065 2.794877 2.656595 6 7 8 9 10 6 C 0.000000 7 H 1.100389 0.000000 8 H 1.098126 1.761473 0.000000 9 C 3.650294 4.540125 4.039563 0.000000 10 H 4.533498 5.495024 4.757826 1.086793 0.000000 11 H 3.977605 4.718169 4.604184 1.088455 1.849407 12 C 2.555015 3.472191 2.794875 1.333089 2.118341 13 H 2.855551 3.825997 2.656502 2.092896 2.435969 14 C 1.548253 2.156304 2.178667 2.522797 3.512623 15 H 2.156304 2.404919 2.504970 3.192901 4.109263 16 H 2.178671 2.504974 3.083417 2.647472 3.731675 11 12 13 14 15 11 H 0.000000 12 C 2.118003 0.000000 13 H 3.076264 1.091930 0.000000 14 C 2.792522 1.504478 2.208141 0.000000 15 H 3.495557 2.137515 2.578972 1.100391 0.000000 16 H 2.460946 2.140745 3.095192 1.098126 1.761471 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 -2.251465 -0.977205 -0.194051 2 1 0 -2.761024 -1.793542 0.310988 3 1 0 -2.393653 -0.908885 -1.271014 4 6 0 -1.492748 -0.104173 0.468740 5 1 0 -1.376322 -0.217154 1.548551 6 6 0 -0.760206 1.057093 -0.146317 7 1 0 -1.177678 1.997895 0.242869 8 1 0 -0.927465 1.067211 -1.231583 9 6 0 2.251584 -0.977087 0.194097 10 1 0 2.761139 -1.793459 -0.310888 11 1 0 2.393941 -0.908573 1.271025 12 6 0 1.492671 -0.104244 -0.468718 13 1 0 1.376072 -0.217426 -1.548489 14 6 0 0.760152 1.057083 0.146254 15 1 0 1.177649 1.997846 -0.243003 16 1 0 0.927417 1.067282 1.231519 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8281444 2.0846861 1.7256243 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 216.6210192302 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= 3.72D-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) = -234.610685001 A.U. after 12 cycles NFock= 12 Conv=0.69D-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=19573697. 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= 5.39D+01 4.12D+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= 5.49D+00 6.67D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.32D-02 3.18D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 3.65D-05 8.26D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.10D-08 1.99D-05. 14 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D-11 4.44D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.69D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 257 with 51 vectors. Isotropic polarizability for W= 0.000000 61.44 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 -- -10.18791 -10.18772 -10.18452 -10.18451 -10.17334 Alpha occ. eigenvalues -- -10.17334 -0.80810 -0.76347 -0.70968 -0.62942 Alpha occ. eigenvalues -- -0.55320 -0.54878 -0.46609 -0.45438 -0.42907 Alpha occ. eigenvalues -- -0.42860 -0.39372 -0.36674 -0.35616 -0.33409 Alpha occ. eigenvalues -- -0.32995 -0.25127 -0.24809 Alpha virt. eigenvalues -- 0.02490 0.02683 0.11241 0.11329 0.12983 Alpha virt. eigenvalues -- 0.14318 0.15286 0.17504 0.17959 0.18985 Alpha virt. eigenvalues -- 0.19565 0.19986 0.23953 0.29288 0.31371 Alpha virt. eigenvalues -- 0.36529 0.38777 0.48956 0.49543 0.51482 Alpha virt. eigenvalues -- 0.53745 0.53888 0.58332 0.62163 0.63042 Alpha virt. eigenvalues -- 0.65134 0.66087 0.68126 0.68246 0.71036 Alpha virt. eigenvalues -- 0.75281 0.77515 0.80868 0.85484 0.85725 Alpha virt. eigenvalues -- 0.85973 0.87869 0.89506 0.91396 0.92698 Alpha virt. eigenvalues -- 0.93916 0.95239 0.98137 0.98425 1.10942 Alpha virt. eigenvalues -- 1.12607 1.16424 1.23972 1.33633 1.34236 Alpha virt. eigenvalues -- 1.38508 1.48468 1.49241 1.61348 1.62618 Alpha virt. eigenvalues -- 1.66840 1.71045 1.75795 1.86745 1.88735 Alpha virt. eigenvalues -- 1.89301 1.95113 1.98676 1.98681 2.02333 Alpha virt. eigenvalues -- 2.12188 2.16642 2.20074 2.22280 2.25629 Alpha virt. eigenvalues -- 2.32511 2.36230 2.44883 2.46322 2.50960 Alpha virt. eigenvalues -- 2.59521 2.60943 2.76737 2.80202 2.87484 Alpha virt. eigenvalues -- 2.89978 4.08539 4.14653 4.18870 4.35790 Alpha virt. eigenvalues -- 4.38770 4.51001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006101 0.364650 0.368455 0.686415 -0.046712 -0.032974 2 H 0.364650 0.569672 -0.044167 -0.023780 -0.008366 0.005052 3 H 0.368455 -0.044167 0.577598 -0.035088 0.006193 -0.012893 4 C 0.686415 -0.023780 -0.035088 4.751783 0.367084 0.398222 5 H -0.046712 -0.008366 0.006193 0.367084 0.613494 -0.059286 6 C -0.032974 0.005052 -0.012893 0.398222 -0.059286 5.065630 7 H 0.000277 -0.000210 0.000180 -0.035536 -0.001341 0.361415 8 H -0.006546 0.000050 0.007148 -0.039774 0.005464 0.367778 9 C -0.000159 0.000010 0.000006 0.001424 0.000217 -0.000611 10 H 0.000010 0.000000 0.000000 -0.000024 0.000001 -0.000135 11 H 0.000006 0.000000 0.000000 -0.000007 0.000016 0.000212 12 C 0.001425 -0.000024 -0.000007 0.002737 -0.000461 -0.046654 13 H 0.000217 0.000001 0.000016 -0.000461 0.000039 -0.001777 14 C -0.000614 -0.000135 0.000212 -0.046658 -0.001776 0.338145 15 H -0.000106 0.000003 -0.000007 0.004958 -0.000054 -0.037173 16 H 0.000157 0.000004 0.000015 -0.005623 0.004018 -0.037274 7 8 9 10 11 12 1 C 0.000277 -0.006546 -0.000159 0.000010 0.000006 0.001425 2 H -0.000210 0.000050 0.000010 0.000000 0.000000 -0.000024 3 H 0.000180 0.007148 0.000006 0.000000 0.000000 -0.000007 4 C -0.035536 -0.039774 0.001424 -0.000024 -0.000007 0.002737 5 H -0.001341 0.005464 0.000217 0.000001 0.000016 -0.000461 6 C 0.361415 0.367778 -0.000611 -0.000135 0.000212 -0.046654 7 H 0.603597 -0.034719 -0.000106 0.000003 -0.000007 0.004958 8 H -0.034719 0.598394 0.000157 0.000004 0.000015 -0.005624 9 C -0.000106 0.000157 5.006108 0.364650 0.368455 0.686413 10 H 0.000003 0.000004 0.364650 0.569672 -0.044168 -0.023779 11 H -0.000007 0.000015 0.368455 -0.044168 0.577598 -0.035088 12 C 0.004958 -0.005624 0.686413 -0.023779 -0.035088 4.751779 13 H -0.000053 0.004018 -0.046711 -0.008367 0.006193 0.367085 14 C -0.037173 -0.037274 -0.032973 0.005052 -0.012893 0.398219 15 H -0.003296 -0.002612 0.000275 -0.000210 0.000180 -0.035538 16 H -0.002611 0.005247 -0.006545 0.000050 0.007147 -0.039773 13 14 15 16 1 C 0.000217 -0.000614 -0.000106 0.000157 2 H 0.000001 -0.000135 0.000003 0.000004 3 H 0.000016 0.000212 -0.000007 0.000015 4 C -0.000461 -0.046658 0.004958 -0.005623 5 H 0.000039 -0.001776 -0.000054 0.004018 6 C -0.001777 0.338145 -0.037173 -0.037274 7 H -0.000053 -0.037173 -0.003296 -0.002611 8 H 0.004018 -0.037274 -0.002612 0.005247 9 C -0.046711 -0.032973 0.000275 -0.006545 10 H -0.008367 0.005052 -0.000210 0.000050 11 H 0.006193 -0.012893 0.000180 0.007147 12 C 0.367085 0.398219 -0.035538 -0.039773 13 H 0.613495 -0.059289 -0.001339 0.005464 14 C -0.059289 5.065637 0.361415 0.367777 15 H -0.001339 0.361415 0.603595 -0.034719 16 H 0.005464 0.367777 -0.034719 0.598392 Mulliken charges: 1 1 C -0.340603 2 H 0.137242 3 H 0.132340 4 C -0.025671 5 H 0.121470 6 C -0.307678 7 H 0.144624 8 H 0.138273 9 C -0.340607 10 H 0.137241 11 H 0.132340 12 C -0.025668 13 H 0.121468 14 C -0.307673 15 H 0.144628 16 H 0.138274 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.071021 4 C 0.095798 6 C -0.024781 9 C -0.071026 12 C 0.095800 14 C -0.024771 APT charges: 1 1 C -0.093432 2 H 0.017706 3 H 0.016751 4 C 0.048830 5 H -0.010949 6 C 0.129544 7 H -0.067322 8 H -0.041129 9 C -0.093433 10 H 0.017704 11 H 0.016751 12 C 0.048831 13 H -0.010948 14 C 0.129553 15 H -0.067329 16 H -0.041128 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.058975 4 C 0.037881 6 C 0.021093 9 C -0.058978 12 C 0.037883 14 C 0.021096 Electronic spatial extent (au): = 754.7776 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4396 Z= 0.0000 Tot= 0.4396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4134 YY= -37.5912 ZZ= -35.8803 XY= 0.0000 XZ= 0.3413 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4518 YY= 0.3704 ZZ= 2.0814 XY= 0.0000 XZ= 0.3413 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= 1.7099 ZZZ= 0.0002 XYY= -0.0004 XXY= -6.9640 XXZ= 0.0017 XZZ= -0.0004 YZZ= -0.6392 YYZ= -0.0004 XYZ= 0.5228 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -724.6047 YYYY= -247.1268 ZZZZ= -99.6378 XXXY= -0.0017 XXXZ= 5.0572 YYYX= 0.0007 YYYZ= 0.0003 ZZZX= 2.0647 ZZZY= 0.0011 XXYY= -142.0172 XXZZ= -125.5334 YYZZ= -59.4879 XXYZ= 0.0002 YYXZ= -3.9665 ZZXY= 0.0005 N-N= 2.166210192302D+02 E-N=-9.752720512246D+02 KE= 2.322190038435D+02 Exact polarizability: 62.596 0.000 63.750 7.776 0.002 57.979 Approx polarizability: 78.071 0.000 92.264 15.890 0.003 87.424 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 --- -18.1264 -14.2021 -10.7681 0.0003 0.0006 0.0008 Low frequencies --- 63.6382 97.4685 103.6697 Diagonal vibrational polarizability: 3.3746316 1.9510128 0.7046140 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 -- 63.6321 97.4654 103.6486 Red. masses -- 2.6922 2.1972 2.0183 Frc consts -- 0.0064 0.0123 0.0128 IR Inten -- 0.0211 0.0322 0.0174 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.12 0.03 0.13 -0.03 -0.05 -0.08 -0.01 0.07 2 1 0.25 -0.11 0.06 0.07 -0.01 -0.07 -0.20 0.12 0.16 3 1 0.41 -0.29 -0.01 0.39 -0.19 -0.10 0.06 -0.21 0.04 4 6 0.01 0.07 0.03 -0.12 0.12 0.02 -0.12 0.07 0.00 5 1 -0.16 0.24 0.06 -0.37 0.28 0.07 -0.28 0.27 0.04 6 6 0.00 0.05 -0.01 -0.02 0.06 0.03 0.02 -0.07 -0.10 7 1 -0.01 0.07 -0.06 0.05 0.10 0.02 0.00 0.01 -0.29 8 1 0.02 0.00 -0.02 0.00 0.07 0.03 0.15 -0.22 -0.12 9 6 -0.23 -0.12 -0.03 0.13 0.03 -0.05 0.08 -0.01 -0.07 10 1 -0.25 -0.11 -0.06 0.07 0.01 -0.07 0.20 0.12 -0.16 11 1 -0.41 -0.29 0.01 0.39 0.19 -0.10 -0.06 -0.21 -0.04 12 6 -0.01 0.07 -0.03 -0.12 -0.12 0.02 0.12 0.07 0.00 13 1 0.16 0.24 -0.06 -0.37 -0.28 0.07 0.28 0.27 -0.04 14 6 0.00 0.05 0.01 -0.02 -0.06 0.03 -0.02 -0.07 0.10 15 1 0.01 0.07 0.06 0.05 -0.10 0.02 0.00 0.01 0.29 16 1 -0.02 0.00 0.02 0.00 -0.07 0.03 -0.15 -0.22 0.12 4 5 6 A A A Frequencies -- 261.5653 344.2589 422.2086 Red. masses -- 2.1237 1.7078 2.1046 Frc consts -- 0.0856 0.1193 0.2210 IR Inten -- 0.1211 1.9631 0.3743 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.06 0.03 -0.02 0.04 0.08 0.11 -0.03 2 1 0.17 -0.04 0.19 0.30 -0.14 0.12 -0.05 0.06 -0.23 3 1 -0.26 -0.03 0.10 -0.24 0.02 0.08 0.21 0.31 -0.03 4 6 0.13 0.00 -0.10 0.02 0.06 -0.06 0.07 -0.01 0.12 5 1 0.37 -0.04 -0.13 0.27 -0.05 -0.09 0.07 -0.02 0.11 6 6 0.03 0.03 -0.14 -0.07 0.13 -0.01 0.04 -0.10 -0.04 7 1 -0.10 0.03 -0.27 0.07 0.10 0.21 -0.02 -0.02 -0.29 8 1 0.21 -0.07 -0.16 -0.17 0.33 0.01 0.10 -0.37 -0.05 9 6 -0.01 -0.02 -0.06 0.03 0.02 0.04 -0.08 0.11 0.03 10 1 -0.17 -0.04 -0.19 0.30 0.14 0.12 0.05 0.06 0.23 11 1 0.26 -0.03 -0.10 -0.24 -0.02 0.08 -0.21 0.31 0.03 12 6 -0.13 0.00 0.10 0.02 -0.06 -0.06 -0.07 -0.01 -0.12 13 1 -0.36 -0.04 0.13 0.27 0.05 -0.09 -0.07 -0.02 -0.11 14 6 -0.03 0.03 0.14 -0.07 -0.13 -0.01 -0.04 -0.10 0.04 15 1 0.10 0.03 0.27 0.07 -0.10 0.21 0.02 -0.02 0.29 16 1 -0.21 -0.07 0.16 -0.17 -0.33 0.01 -0.10 -0.37 0.05 7 8 9 A A A Frequencies -- 437.6428 623.2592 662.2760 Red. masses -- 1.9881 1.4759 1.3959 Frc consts -- 0.2244 0.3378 0.3607 IR Inten -- 0.0655 5.9258 9.0196 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.09 -0.03 0.00 0.03 0.01 -0.01 -0.04 -0.01 2 1 0.17 -0.10 -0.26 -0.37 0.33 0.13 0.30 -0.24 -0.02 3 1 0.06 0.39 -0.01 0.24 -0.21 -0.04 -0.27 0.06 0.02 4 6 0.02 0.02 0.11 0.12 -0.05 -0.04 -0.09 0.04 0.00 5 1 0.19 -0.10 0.08 -0.16 0.18 0.01 0.08 -0.18 -0.04 6 6 -0.11 -0.01 -0.05 0.04 -0.01 0.01 0.07 0.00 0.04 7 1 -0.11 0.06 -0.22 -0.05 -0.11 0.16 0.05 0.12 -0.26 8 1 -0.15 -0.23 -0.04 0.00 0.13 0.02 0.29 -0.22 0.00 9 6 0.08 -0.09 -0.03 0.00 0.03 -0.01 -0.01 0.04 -0.01 10 1 0.17 0.10 -0.26 0.37 0.33 -0.13 0.30 0.24 -0.02 11 1 0.06 -0.39 -0.01 -0.24 -0.21 0.04 -0.27 -0.06 0.02 12 6 0.02 -0.02 0.11 -0.12 -0.05 0.04 -0.09 -0.04 0.00 13 1 0.19 0.10 0.08 0.16 0.18 -0.01 0.08 0.18 -0.04 14 6 -0.11 0.01 -0.05 -0.04 -0.01 -0.01 0.07 0.00 0.04 15 1 -0.11 -0.06 -0.22 0.05 -0.11 -0.16 0.05 -0.12 -0.26 16 1 -0.15 0.23 -0.04 0.00 0.13 -0.02 0.29 0.22 0.00 10 11 12 A A A Frequencies -- 833.6298 878.0947 936.3850 Red. masses -- 2.2816 1.7663 1.3437 Frc consts -- 0.9342 0.8024 0.6941 IR Inten -- 0.0796 1.1092 52.0237 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 0.00 -0.04 -0.06 0.02 0.09 -0.08 -0.01 2 1 0.28 0.02 0.16 -0.05 -0.25 -0.30 -0.42 0.28 0.05 3 1 -0.13 -0.03 0.02 0.11 0.22 0.02 -0.37 0.29 0.07 4 6 -0.01 0.10 -0.06 -0.07 -0.03 0.08 -0.03 0.01 0.01 5 1 0.10 0.06 -0.08 0.05 0.00 0.07 0.01 -0.01 0.00 6 6 0.09 -0.17 0.02 0.09 0.00 -0.10 0.00 0.02 0.00 7 1 0.39 -0.15 0.31 0.31 -0.02 0.20 0.02 0.03 -0.02 8 1 -0.01 0.16 0.04 -0.19 0.25 -0.05 0.01 0.00 0.00 9 6 -0.05 0.06 0.00 -0.04 0.06 0.02 0.09 0.08 -0.01 10 1 -0.28 0.02 -0.16 -0.05 0.25 -0.30 -0.42 -0.28 0.05 11 1 0.13 -0.03 -0.02 0.11 -0.22 0.02 -0.37 -0.29 0.07 12 6 0.01 0.10 0.06 -0.07 0.03 0.08 -0.03 -0.01 0.01 13 1 -0.10 0.06 0.08 0.05 0.00 0.07 0.01 0.01 0.00 14 6 -0.09 -0.17 -0.02 0.09 0.00 -0.10 0.00 -0.02 0.00 15 1 -0.39 -0.15 -0.31 0.31 0.02 0.20 0.02 -0.03 -0.02 16 1 0.01 0.16 -0.04 -0.19 -0.25 -0.05 0.01 0.00 0.00 13 14 15 A A A Frequencies -- 937.8188 949.2621 992.5514 Red. masses -- 1.3532 1.2887 1.8901 Frc consts -- 0.7012 0.6842 1.0971 IR Inten -- 21.3352 3.7892 1.0400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.07 0.02 0.01 0.04 -0.05 0.05 0.04 -0.02 2 1 0.38 -0.31 -0.10 0.18 0.13 0.28 0.28 0.02 0.17 3 1 0.41 -0.25 -0.06 -0.15 -0.31 -0.04 -0.29 0.04 0.03 4 6 0.03 -0.02 0.00 0.02 0.00 -0.01 -0.04 0.07 -0.01 5 1 0.00 0.04 0.01 -0.16 -0.23 -0.01 -0.11 0.06 -0.01 6 6 0.00 0.00 -0.01 0.02 0.01 0.09 0.02 -0.17 -0.01 7 1 -0.01 -0.02 0.02 -0.05 0.10 -0.20 -0.01 -0.30 0.29 8 1 0.00 0.03 -0.01 0.01 -0.32 0.09 -0.26 0.06 0.04 9 6 0.10 0.07 -0.02 -0.01 0.04 0.05 0.05 -0.04 -0.02 10 1 -0.38 -0.31 0.10 -0.18 0.13 -0.28 0.28 -0.02 0.17 11 1 -0.41 -0.25 0.06 0.15 -0.31 0.04 -0.29 -0.04 0.03 12 6 -0.03 -0.02 0.00 -0.02 0.00 0.01 -0.04 -0.07 -0.01 13 1 0.00 0.04 -0.01 0.16 -0.23 0.01 -0.11 -0.06 -0.01 14 6 0.00 0.00 0.01 -0.02 0.01 -0.09 0.02 0.17 -0.01 15 1 0.01 -0.02 -0.02 0.05 0.10 0.20 -0.01 0.30 0.29 16 1 0.00 0.03 0.01 -0.01 -0.32 -0.09 -0.26 -0.06 0.04 16 17 18 A A A Frequencies -- 1032.3274 1032.4416 1042.9000 Red. masses -- 1.4496 1.1243 1.6814 Frc consts -- 0.9102 0.7061 1.0775 IR Inten -- 5.2683 9.1733 0.6264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.01 0.01 0.01 -0.02 -0.02 -0.03 0.01 2 1 -0.22 0.05 -0.05 -0.11 0.18 0.13 0.09 -0.19 -0.12 3 1 0.26 -0.14 -0.04 0.16 -0.28 -0.06 -0.20 0.20 0.04 4 6 -0.05 0.02 0.02 -0.05 0.03 0.03 0.03 -0.05 0.01 5 1 0.37 -0.32 -0.05 0.34 -0.41 -0.06 -0.39 0.21 0.09 6 6 0.12 0.04 0.03 0.01 -0.01 -0.01 0.15 0.05 0.04 7 1 0.20 0.11 -0.07 0.11 0.03 0.00 0.18 0.10 -0.04 8 1 0.16 0.04 0.02 -0.17 -0.04 0.02 0.28 0.03 0.02 9 6 0.02 -0.03 -0.01 0.01 -0.01 -0.02 0.02 -0.03 -0.01 10 1 0.22 0.06 0.05 -0.11 -0.18 0.13 -0.09 -0.19 0.12 11 1 -0.26 -0.15 0.04 0.16 0.28 -0.06 0.20 0.20 -0.05 12 6 0.05 0.02 -0.02 -0.05 -0.03 0.03 -0.03 -0.05 -0.01 13 1 -0.38 -0.33 0.06 0.33 0.41 -0.06 0.39 0.21 -0.09 14 6 -0.12 0.04 -0.03 0.01 0.01 -0.01 -0.15 0.05 -0.04 15 1 -0.20 0.12 0.07 0.10 -0.03 0.00 -0.18 0.10 0.04 16 1 -0.16 0.04 -0.02 -0.17 0.04 0.02 -0.28 0.03 -0.02 19 20 21 A A A Frequencies -- 1061.7139 1203.6436 1252.2124 Red. masses -- 1.3222 2.1084 1.1750 Frc consts -- 0.8781 1.7997 1.0856 IR Inten -- 12.3947 0.0341 0.0073 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.04 -0.02 -0.04 0.05 -0.01 -0.01 0.00 2 1 0.14 0.05 0.16 -0.13 -0.13 -0.20 -0.07 0.01 -0.03 3 1 -0.24 -0.15 -0.02 0.17 0.21 0.04 0.02 -0.03 -0.01 4 6 0.03 -0.06 0.06 0.02 0.07 -0.13 0.04 -0.02 -0.01 5 1 -0.40 -0.13 0.10 0.18 0.26 -0.13 -0.03 0.04 0.00 6 6 0.01 0.06 -0.03 -0.02 -0.03 0.15 -0.07 0.00 -0.02 7 1 0.24 0.17 -0.06 -0.13 0.03 -0.12 0.58 0.32 -0.11 8 1 -0.26 -0.11 0.01 0.00 -0.36 0.14 -0.18 -0.07 0.00 9 6 0.00 -0.02 -0.04 0.02 -0.04 -0.05 0.01 -0.01 0.00 10 1 0.14 -0.05 0.16 0.13 -0.13 0.20 0.07 0.01 0.03 11 1 -0.24 0.15 -0.02 -0.17 0.21 -0.04 -0.02 -0.03 0.01 12 6 0.03 0.06 0.06 -0.02 0.07 0.13 -0.04 -0.02 0.01 13 1 -0.40 0.13 0.10 -0.18 0.26 0.13 0.03 0.04 0.00 14 6 0.01 -0.06 -0.03 0.02 -0.03 -0.15 0.07 0.00 0.02 15 1 0.24 -0.17 -0.06 0.13 0.03 0.12 -0.58 0.32 0.11 16 1 -0.26 0.11 0.01 0.00 -0.36 -0.14 0.18 -0.07 0.00 22 23 24 A A A Frequencies -- 1259.8525 1335.2750 1335.5410 Red. masses -- 1.3935 1.2074 1.2623 Frc consts -- 1.3032 1.2683 1.3266 IR Inten -- 2.5656 3.0069 0.1990 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.04 -0.02 -0.02 -0.07 -0.02 -0.01 -0.08 2 1 0.10 0.10 0.15 -0.01 0.00 -0.02 0.00 0.01 -0.01 3 1 -0.09 -0.12 -0.03 -0.16 -0.21 -0.07 -0.18 -0.24 -0.07 4 6 -0.03 -0.05 0.09 0.01 -0.01 0.05 0.00 -0.01 0.06 5 1 0.01 -0.04 0.08 0.35 0.48 0.06 0.37 0.49 0.08 6 6 -0.02 0.01 -0.06 -0.02 -0.02 0.02 0.00 0.00 0.03 7 1 -0.13 -0.09 0.05 0.19 0.09 0.00 -0.01 0.02 -0.02 8 1 0.48 0.37 -0.13 -0.02 -0.08 0.03 0.07 0.00 0.01 9 6 0.02 -0.03 -0.04 -0.02 0.02 -0.07 0.02 -0.01 0.08 10 1 0.10 -0.10 0.15 -0.01 0.00 -0.02 0.00 0.01 0.01 11 1 -0.09 0.12 -0.03 -0.16 0.21 -0.07 0.19 -0.24 0.07 12 6 -0.03 0.05 0.09 0.01 0.01 0.05 0.00 -0.01 -0.06 13 1 0.01 0.04 0.08 0.35 -0.48 0.06 -0.37 0.49 -0.08 14 6 -0.02 -0.01 -0.06 -0.02 0.02 0.02 0.00 0.00 -0.03 15 1 -0.13 0.09 0.05 0.19 -0.09 0.00 0.01 0.02 0.02 16 1 0.48 -0.37 -0.13 -0.02 0.08 0.03 -0.07 0.00 -0.01 25 26 27 A A A Frequencies -- 1365.4040 1380.8109 1473.1316 Red. masses -- 1.3128 1.3715 1.1703 Frc consts -- 1.4421 1.5407 1.4964 IR Inten -- 1.2714 6.7517 0.8455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.01 0.01 0.02 0.01 0.01 0.02 2 1 -0.05 -0.08 -0.13 0.03 0.05 0.10 -0.18 -0.14 -0.39 3 1 -0.09 -0.08 -0.01 0.13 0.15 0.02 -0.23 -0.33 0.02 4 6 0.01 0.03 0.01 0.00 -0.02 -0.04 0.04 0.06 0.01 5 1 -0.01 0.02 0.01 -0.06 -0.06 -0.05 -0.09 -0.15 0.01 6 6 0.10 0.02 -0.05 -0.08 -0.08 0.02 -0.03 0.00 -0.01 7 1 -0.07 -0.07 0.01 0.56 0.22 -0.02 0.02 -0.07 0.19 8 1 -0.63 -0.18 0.06 0.22 0.08 -0.03 0.20 -0.11 -0.03 9 6 0.01 -0.02 0.01 0.01 -0.01 0.02 -0.01 0.01 -0.02 10 1 0.05 -0.08 0.13 0.03 -0.05 0.10 0.18 -0.14 0.39 11 1 0.09 -0.08 0.01 0.13 -0.15 0.02 0.23 -0.33 -0.02 12 6 -0.01 0.03 -0.01 0.00 0.02 -0.04 -0.04 0.06 -0.01 13 1 0.01 0.02 -0.01 -0.06 0.06 -0.05 0.09 -0.15 -0.01 14 6 -0.10 0.02 0.05 -0.08 0.08 0.02 0.03 0.00 0.01 15 1 0.07 -0.07 -0.01 0.56 -0.22 -0.02 -0.02 -0.07 -0.19 16 1 0.63 -0.18 -0.06 0.22 -0.08 -0.03 -0.20 -0.11 0.03 28 29 30 A A A Frequencies -- 1478.0395 1505.0016 1515.5437 Red. masses -- 1.2007 1.0989 1.1242 Frc consts -- 1.5455 1.4665 1.5214 IR Inten -- 1.6178 10.4588 0.1562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 2 1 0.19 0.15 0.42 -0.03 -0.03 -0.07 0.06 0.05 0.15 3 1 0.24 0.34 -0.02 -0.05 -0.06 0.00 0.09 0.11 -0.02 4 6 -0.05 -0.06 -0.01 0.01 0.01 0.00 -0.02 -0.02 0.00 5 1 0.11 0.17 0.00 -0.02 0.00 0.01 0.05 0.04 0.00 6 6 0.03 0.02 0.01 0.02 -0.05 0.03 0.00 0.06 -0.04 7 1 -0.09 0.02 -0.10 -0.08 0.13 -0.46 0.12 -0.10 0.44 8 1 -0.14 0.01 0.03 -0.19 0.46 0.06 0.11 -0.46 -0.05 9 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.01 -0.01 0.01 10 1 0.19 -0.15 0.42 -0.03 0.03 -0.07 -0.06 0.05 -0.15 11 1 0.24 -0.34 -0.02 -0.05 0.06 0.00 -0.09 0.11 0.02 12 6 -0.05 0.06 -0.01 0.01 -0.01 0.00 0.02 -0.02 0.00 13 1 0.11 -0.17 0.00 -0.02 0.00 0.01 -0.05 0.04 0.00 14 6 0.03 -0.02 0.01 0.02 0.05 0.03 0.00 0.06 0.04 15 1 -0.09 -0.02 -0.10 -0.08 -0.13 -0.46 -0.12 -0.10 -0.44 16 1 -0.14 -0.01 0.03 -0.19 -0.46 0.06 -0.11 -0.46 0.05 31 32 33 A A A Frequencies -- 1734.4345 1734.4638 3014.1734 Red. masses -- 4.5254 4.4773 1.0639 Frc consts -- 8.0208 7.9360 5.6949 IR Inten -- 7.1269 6.7527 14.9023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.18 -0.12 0.15 0.18 0.12 0.00 0.00 0.00 2 1 0.02 -0.05 0.31 -0.02 0.05 -0.32 0.00 0.00 0.00 3 1 0.17 0.27 -0.17 -0.17 -0.27 0.17 0.00 0.00 -0.01 4 6 0.17 0.22 0.10 -0.17 -0.21 -0.10 0.00 0.00 0.00 5 1 -0.14 -0.22 0.13 0.14 0.23 -0.12 0.00 0.00 0.00 6 6 -0.02 -0.04 -0.01 0.03 0.03 0.01 -0.02 0.04 0.00 7 1 -0.06 -0.06 0.01 0.04 0.05 -0.05 0.24 -0.55 -0.24 8 1 0.07 0.11 -0.01 -0.09 -0.08 0.02 0.04 0.01 0.28 9 6 0.15 -0.18 0.12 0.15 -0.18 0.12 0.00 0.00 0.00 10 1 -0.02 -0.05 -0.31 -0.02 -0.05 -0.32 0.00 0.00 0.00 11 1 -0.17 0.27 0.17 -0.17 0.27 0.17 0.00 0.00 -0.01 12 6 -0.17 0.22 -0.10 -0.17 0.21 -0.10 0.00 0.00 0.00 13 1 0.14 -0.22 -0.13 0.14 -0.23 -0.12 0.00 0.00 0.00 14 6 0.02 -0.04 0.01 0.03 -0.03 0.01 -0.02 -0.04 0.00 15 1 0.06 -0.06 -0.01 0.04 -0.05 -0.05 0.24 0.55 -0.24 16 1 -0.07 0.11 0.01 -0.09 0.08 0.02 0.04 -0.01 0.28 34 35 36 A A A Frequencies -- 3025.4758 3058.7448 3073.7460 Red. masses -- 1.0630 1.0993 1.0976 Frc consts -- 5.7330 6.0600 6.1099 IR Inten -- 62.1298 5.5871 36.2478 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 3 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 0.00 -0.01 0.01 -0.01 0.05 -0.01 0.01 -0.10 6 6 0.02 -0.04 0.01 0.00 0.02 0.06 0.00 -0.02 -0.06 7 1 -0.23 0.52 0.23 0.13 -0.29 -0.11 -0.10 0.23 0.09 8 1 -0.05 -0.01 -0.34 -0.09 0.01 -0.61 0.10 0.00 0.64 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 0.00 0.00 0.00 0.01 0.01 11 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.00 0.01 -0.01 -0.01 -0.05 -0.01 -0.01 -0.10 14 6 -0.02 -0.04 -0.01 0.00 0.02 -0.06 0.00 0.02 -0.06 15 1 0.23 0.52 -0.23 -0.13 -0.29 0.11 -0.10 -0.23 0.09 16 1 0.05 -0.01 0.34 0.09 0.01 0.61 0.10 0.00 0.64 37 38 39 A A A Frequencies -- 3134.1274 3135.5450 3155.5435 Red. masses -- 1.0834 1.0840 1.0658 Frc consts -- 6.2701 6.2794 6.2526 IR Inten -- 0.1019 52.5928 8.9256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.03 -0.03 2 1 0.07 0.12 -0.08 0.07 0.12 -0.08 0.19 0.31 -0.20 3 1 0.01 -0.01 0.09 0.01 -0.01 0.08 0.07 -0.04 0.55 4 6 -0.01 0.00 -0.06 -0.01 0.00 -0.06 0.01 0.00 0.02 5 1 0.07 -0.07 0.67 0.07 -0.07 0.67 -0.02 0.01 -0.15 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.01 0.03 0.01 -0.01 0.03 0.01 0.00 -0.01 0.00 8 1 0.00 0.00 0.04 0.02 0.00 0.09 0.00 0.00 0.00 9 6 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.03 0.03 -0.03 10 1 -0.07 0.12 0.08 0.07 -0.12 -0.08 0.19 -0.30 -0.20 11 1 -0.01 -0.01 -0.09 0.01 0.01 0.08 0.07 0.04 0.54 12 6 0.01 0.00 0.06 -0.01 0.00 -0.06 0.01 0.00 0.02 13 1 -0.07 -0.07 -0.67 0.07 0.07 0.67 -0.02 -0.01 -0.15 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.01 0.03 -0.01 -0.01 -0.03 0.01 0.00 0.01 0.00 16 1 0.00 0.00 -0.04 0.02 0.00 0.09 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3155.8314 3233.5722 3233.7960 Red. masses -- 1.0663 1.1155 1.1155 Frc consts -- 6.2569 6.8722 6.8731 IR Inten -- 4.1213 10.2482 32.6151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.03 -0.02 -0.04 0.06 -0.02 -0.04 0.06 2 1 0.19 0.30 -0.20 0.26 0.42 -0.26 0.26 0.41 -0.25 3 1 0.07 -0.04 0.54 -0.06 0.02 -0.43 -0.06 0.02 -0.42 4 6 0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 5 1 -0.02 0.02 -0.16 -0.01 0.01 -0.07 -0.01 0.01 -0.08 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 9 6 0.03 -0.03 0.03 0.02 -0.04 -0.06 -0.02 0.04 0.06 10 1 -0.19 0.31 0.20 -0.26 0.41 0.25 0.26 -0.42 -0.26 11 1 -0.07 -0.04 -0.55 0.06 0.02 0.42 -0.06 -0.02 -0.43 12 6 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 13 1 0.02 0.02 0.16 0.01 0.01 0.07 -0.01 -0.01 -0.08 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 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 ------------------- - 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 -- 309.65966 865.713631045.84828 X 0.99996 0.00000 0.00875 Y 0.00000 1.00000 0.00001 Z -0.00875 -0.00001 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27971 0.10005 0.08282 Rotational constants (GHZ): 5.82814 2.08469 1.72562 Zero-point vibrational energy 373874.8 (Joules/Mol) 89.35823 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.55 140.23 149.13 376.33 495.31 (Kelvin) 607.46 629.67 896.73 952.87 1199.41 1263.38 1347.25 1349.31 1365.77 1428.06 1485.29 1485.45 1500.50 1527.57 1731.77 1801.65 1812.64 1921.16 1921.54 1964.51 1986.68 2119.51 2126.57 2165.36 2180.53 2495.46 2495.50 4336.72 4352.98 4400.85 4422.43 4509.30 4511.34 4540.12 4540.53 4652.38 4652.71 Zero-point correction= 0.142401 (Hartree/Particle) Thermal correction to Energy= 0.149718 Thermal correction to Enthalpy= 0.150662 Thermal correction to Gibbs Free Energy= 0.110670 Sum of electronic and zero-point Energies= -234.468284 Sum of electronic and thermal Energies= -234.460967 Sum of electronic and thermal Enthalpies= -234.460023 Sum of electronic and thermal Free Energies= -234.500015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.949 25.455 84.170 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.130 Vibrational 92.172 19.493 17.910 Vibration 1 0.597 1.972 4.341 Vibration 2 0.603 1.951 3.504 Vibration 3 0.605 1.946 3.385 Vibration 4 0.669 1.743 1.651 Vibration 5 0.723 1.587 1.192 Vibration 6 0.785 1.422 0.885 Vibration 7 0.798 1.388 0.834 Q Log10(Q) Ln(Q) Total Bot 0.124539D-50 -50.904693 -117.212388 Total V=0 0.393791D+15 14.595266 33.606841 Vib (Bot) 0.224802D-63 -63.648201 -146.555398 Vib (Bot) 1 0.324385D+01 0.511060 1.176760 Vib (Bot) 2 0.210667D+01 0.323596 0.745106 Vib (Bot) 3 0.197861D+01 0.296361 0.682396 Vib (Bot) 4 0.742002D+00 -0.129595 -0.298404 Vib (Bot) 5 0.537918D+00 -0.269284 -0.620049 Vib (Bot) 6 0.415180D+00 -0.381764 -0.879043 Vib (Bot) 7 0.395745D+00 -0.402584 -0.926985 Vib (V=0) 0.710818D+02 1.851758 4.263831 Vib (V=0) 1 0.378216D+01 0.577739 1.330294 Vib (V=0) 2 0.266519D+01 0.425728 0.980275 Vib (V=0) 3 0.254081D+01 0.404972 0.932483 Vib (V=0) 4 0.139474D+01 0.144494 0.332711 Vib (V=0) 5 0.123441D+01 0.091459 0.210592 Vib (V=0) 6 0.114990D+01 0.060661 0.139678 Vib (V=0) 7 0.113766D+01 0.056014 0.128976 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.189544D+06 5.277710 12.152377 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001404 0.000000671 0.000004348 2 1 -0.000000141 0.000001972 -0.000001200 3 1 -0.000001169 0.000000649 -0.000000848 4 6 -0.000000873 -0.000001462 -0.000011993 5 1 0.000001037 0.000002738 0.000001675 6 6 0.000014822 -0.000005129 0.000005859 7 1 -0.000002426 -0.000000263 0.000000312 8 1 -0.000003711 0.000000456 -0.000002577 9 6 -0.000002362 0.000000279 -0.000004332 10 1 0.000000177 0.000001426 0.000001089 11 1 0.000001388 0.000000921 0.000001029 12 6 0.000001030 -0.000000794 0.000012382 13 1 -0.000000419 0.000003222 -0.000001998 14 6 -0.000014730 -0.000004810 -0.000005142 15 1 0.000002028 -0.000000437 -0.000000658 16 1 0.000003945 0.000000562 0.000002055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014822 RMS 0.000004534 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 --- 0.00039 0.00078 0.00097 0.00539 0.00852 Eigenvalues --- 0.01386 0.01470 0.02699 0.02781 0.04642 Eigenvalues --- 0.04753 0.04956 0.05483 0.06106 0.06393 Eigenvalues --- 0.07139 0.08059 0.09503 0.09589 0.10211 Eigenvalues --- 0.12036 0.14367 0.15470 0.16942 0.18405 Eigenvalues --- 0.19416 0.22322 0.23310 0.31685 0.39646 Eigenvalues --- 0.52617 0.58346 0.59042 0.69008 0.76088 Eigenvalues --- 0.76160 0.80837 0.86756 0.94038 0.96460 Eigenvalues --- 1.48345 1.48491 Angle between quadratic step and forces= 85.65 degrees. Linear search not attempted -- first point. TrRot= 0.000004 -0.000022 -0.000001 0.000000 -0.000014 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.25465 0.00000 0.00000 -0.00088 -0.00087 -4.25553 Y1 -1.84665 0.00000 0.00000 0.00040 0.00038 -1.84627 Z1 -0.36670 0.00000 0.00000 -0.00013 -0.00019 -0.36690 X2 -5.21758 0.00000 0.00000 -0.00096 -0.00096 -5.21854 Y2 -3.38930 0.00000 0.00000 0.00042 0.00039 -3.38891 Z2 0.58768 0.00000 0.00000 -0.00020 -0.00027 0.58741 X3 -4.52335 0.00000 0.00000 -0.00168 -0.00165 -4.52499 Y3 -1.71754 0.00000 0.00000 0.00108 0.00106 -1.71649 Z3 -2.40187 0.00000 0.00000 0.00001 -0.00005 -2.40192 X4 -2.82088 0.00000 0.00000 0.00006 0.00005 -2.82083 Y4 -0.19686 0.00000 0.00000 -0.00036 -0.00039 -0.19725 Z4 0.88579 -0.00001 0.00000 -0.00023 -0.00027 0.88552 X5 -2.60087 0.00000 0.00000 0.00078 0.00075 -2.60013 Y5 -0.41036 0.00000 0.00000 -0.00097 -0.00099 -0.41136 Z5 2.92634 0.00000 0.00000 -0.00036 -0.00040 2.92594 X6 -1.43658 0.00001 0.00000 0.00005 0.00006 -1.43652 Y6 1.99762 -0.00001 0.00000 -0.00027 -0.00029 1.99733 Z6 -0.27650 0.00001 0.00000 -0.00003 -0.00005 -0.27655 X7 -2.22549 0.00000 0.00000 -0.00005 -0.00006 -2.22554 Y7 3.77547 0.00000 0.00000 -0.00038 -0.00040 3.77507 Z7 0.45896 0.00000 0.00000 0.00015 0.00012 0.45907 X8 -1.75265 0.00000 0.00000 -0.00004 0.00000 -1.75266 Y8 2.01674 0.00000 0.00000 -0.00005 -0.00008 2.01666 Z8 -2.32735 0.00000 0.00000 -0.00002 -0.00005 -2.32740 X9 4.25488 0.00000 0.00000 0.00073 0.00073 4.25561 Y9 -1.84643 0.00000 0.00000 0.00037 0.00035 -1.84608 Z9 0.36679 0.00000 0.00000 0.00021 0.00027 0.36706 X10 5.21780 0.00000 0.00000 0.00088 0.00089 5.21869 Y10 -3.38915 0.00000 0.00000 0.00040 0.00038 -3.38876 Z10 -0.58749 0.00000 0.00000 0.00031 0.00038 -0.58711 X11 4.52389 0.00000 0.00000 0.00121 0.00118 4.52507 Y11 -1.71695 0.00000 0.00000 0.00087 0.00085 -1.71611 Z11 2.40189 0.00000 0.00000 0.00012 0.00018 2.40207 X12 2.82074 0.00000 0.00000 0.00010 0.00012 2.82085 Y12 -0.19699 0.00000 0.00000 -0.00020 -0.00022 -0.19722 Z12 -0.88575 0.00001 0.00000 0.00020 0.00024 -0.88551 X13 2.60040 0.00000 0.00000 -0.00028 -0.00024 2.60016 Y13 -0.41088 0.00000 0.00000 -0.00062 -0.00064 -0.41151 Z13 -2.92622 0.00000 0.00000 0.00028 0.00031 -2.92591 X14 1.43648 -0.00001 0.00000 -0.00002 -0.00002 1.43646 Y14 1.99760 0.00000 0.00000 -0.00017 -0.00019 1.99740 Z14 0.27638 -0.00001 0.00000 -0.00003 -0.00001 0.27637 X15 2.22543 0.00000 0.00000 -0.00002 -0.00002 2.22542 Y15 3.77538 0.00000 0.00000 -0.00024 -0.00026 3.77512 Z15 -0.45921 0.00000 0.00000 -0.00023 -0.00020 -0.45941 X16 1.75256 0.00000 0.00000 0.00006 0.00003 1.75260 Y16 2.01687 0.00000 0.00000 0.00008 0.00006 2.01693 Z16 2.32723 0.00000 0.00000 -0.00003 -0.00001 2.32722 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001646 0.001800 YES RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-4.539032D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RB3LYP|6-31G(d)|C6H10|QL811|13-Mar -2014|0||# freq b3lyp/6-31g(d) geom=connectivity||51IRCfrequencyPART1| |0,1|C,-2.251465,-0.977205,-0.194051|H,-2.761024,-1.793542,0.310988|H, -2.393653,-0.908885,-1.271014|C,-1.492748,-0.104173,0.46874|H,-1.37632 2,-0.217154,1.548551|C,-0.760206,1.057093,-0.146317|H,-1.177678,1.9978 95,0.242869|H,-0.927465,1.067211,-1.231583|C,2.251584,-0.977087,0.1940 97|H,2.761139,-1.793459,-0.310888|H,2.393941,-0.908573,1.271025|C,1.49 2671,-0.104244,-0.468718|H,1.376072,-0.217426,-1.548489|C,0.760152,1.0 57083,0.146254|H,1.177649,1.997846,-0.243003|H,0.927417,1.067282,1.231 519||Version=EM64W-G09RevD.01|State=1-A|HF=-234.610685|RMSD=6.886e-009 |RMSF=4.534e-006|ZeroPoint=0.1424014|Thermal=0.1497179|Dipole=-0.00000 66,0.1729655,-0.0000015|DipoleDeriv=-0.2517688,0.0943309,0.0051587,0.0 766898,-0.1252176,-0.0790872,0.0420685,-0.0839848,0.0966899,0.0596539, 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TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 14:13:32 2014.