Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4908. 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 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\g) frequ\B3LYP\c hair_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------- # freq=modredundant b3lyp/6-31g(d) geom=connectivity ---------------------------------------------------- 1/10=4,18=120,30=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 0.94977 1.21875 -0.25411 C 1.43132 -0.00002 0.25974 H 1.31138 2.14513 0.19192 H 0.81399 1.3007 -1.3311 C 0.94952 -1.21873 -0.25412 H 1.8234 -0.00006 1.27735 H 1.3111 -2.14517 0.1918 H 0.814 -1.30059 -1.33116 C -0.94952 -1.21873 0.25412 C -1.43132 -0.00002 -0.25974 H -1.3111 -2.14517 -0.1918 H -0.814 -1.30059 1.33116 C -0.94977 1.21875 0.25411 H -1.8234 -0.00006 -1.27735 H -1.31138 2.14513 -0.19192 H -0.81399 1.3007 1.3311 Add virtual bond connecting atoms C9 and C5 Dist= 3.71D+00. Add virtual bond connecting atoms C13 and C1 Dist= 3.72D+00. The following ModRedundant input section has been read: B 5 9 D B 1 13 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.9664 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4076 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(5,9) 1.9659 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.0886 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.4076 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0905 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2322 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.9705 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 103.6582 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 112.474 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 102.4001 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 97.7709 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 119.9525 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 117.6244 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 117.6243 calculate D2E/DX2 analytically ! ! A10 A(2,5,7) 118.2313 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 117.9621 calculate D2E/DX2 analytically ! ! A12 A(2,5,9) 103.666 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 112.468 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 102.3979 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 97.7889 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 103.666 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 102.3979 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 97.7889 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 118.2313 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 117.9621 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 112.468 calculate D2E/DX2 analytically ! ! A22 A(9,10,13) 119.9525 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 117.6244 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 117.6244 calculate D2E/DX2 analytically ! ! A25 A(1,13,10) 103.6582 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 102.4001 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 97.7709 calculate D2E/DX2 analytically ! ! A28 A(10,13,15) 118.2322 calculate D2E/DX2 analytically ! ! A29 A(10,13,16) 117.9705 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 112.474 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 177.5363 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 22.6366 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -41.532 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 163.5682 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,5) 65.1223 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,6) -89.7774 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,10) -53.9896 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) -177.4848 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) 67.3629 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,10) -177.4848 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) 59.0199 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) -56.1324 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,10) 67.3629 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) -56.1324 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) -171.2847 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,7) -177.5474 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,8) 41.5463 calculate D2E/DX2 analytically ! ! D18 D(1,2,5,9) -65.1312 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,7) -22.6476 calculate D2E/DX2 analytically ! ! D20 D(6,2,5,8) -163.554 calculate D2E/DX2 analytically ! ! D21 D(6,2,5,9) 89.7686 calculate D2E/DX2 analytically ! ! D22 D(2,5,9,10) 53.9989 calculate D2E/DX2 analytically ! ! D23 D(2,5,9,11) 177.4954 calculate D2E/DX2 analytically ! ! D24 D(2,5,9,12) -67.3535 calculate D2E/DX2 analytically ! ! D25 D(7,5,9,10) 177.4955 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,11) -59.008 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) 56.143 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,10) -67.3536 calculate D2E/DX2 analytically ! ! D29 D(8,5,9,11) 56.143 calculate D2E/DX2 analytically ! ! D30 D(8,5,9,12) 171.294 calculate D2E/DX2 analytically ! ! D31 D(5,9,10,13) -65.1312 calculate D2E/DX2 analytically ! ! D32 D(5,9,10,14) 89.7685 calculate D2E/DX2 analytically ! ! D33 D(11,9,10,13) -177.5473 calculate D2E/DX2 analytically ! ! D34 D(11,9,10,14) -22.6476 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,13) 41.5463 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,14) -163.554 calculate D2E/DX2 analytically ! ! D37 D(9,10,13,1) 65.1223 calculate D2E/DX2 analytically ! ! D38 D(9,10,13,15) 177.5364 calculate D2E/DX2 analytically ! ! D39 D(9,10,13,16) -41.532 calculate D2E/DX2 analytically ! ! D40 D(14,10,13,1) -89.7774 calculate D2E/DX2 analytically ! ! D41 D(14,10,13,15) 22.6367 calculate D2E/DX2 analytically ! ! D42 D(14,10,13,16) 163.5683 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 0.949768 1.218748 -0.254112 2 6 0 1.431316 -0.000019 0.259740 3 1 0 1.311376 2.145128 0.191915 4 1 0 0.813988 1.300703 -1.331103 5 6 0 0.949519 -1.218729 -0.254119 6 1 0 1.823403 -0.000055 1.277351 7 1 0 1.311098 -2.145173 0.191804 8 1 0 0.813998 -1.300594 -1.331155 9 6 0 -0.949518 -1.218730 0.254119 10 6 0 -1.431316 -0.000021 -0.259740 11 1 0 -1.311096 -2.145174 -0.191804 12 1 0 -0.813997 -1.300594 1.331155 13 6 0 -0.949769 1.218747 0.254112 14 1 0 -1.823402 -0.000057 -1.277351 15 1 0 -1.311379 2.145127 -0.191915 16 1 0 -0.813989 1.300702 1.331103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407596 0.000000 3 H 1.089899 2.149568 0.000000 4 H 1.088606 2.145636 1.811086 0.000000 5 C 2.437477 1.407634 3.412539 2.743319 0.000000 6 H 2.143385 1.090534 2.458079 3.084627 2.143418 7 H 3.412531 2.149594 4.290301 3.800056 1.089901 8 H 2.743272 2.145582 3.800017 2.601297 1.088611 9 C 3.131595 2.674632 4.053523 3.459830 1.965871 10 C 2.674881 2.909385 3.511127 2.807328 2.674632 11 H 4.053561 3.510898 5.042945 4.205717 2.443883 12 H 3.459917 2.807286 4.205720 4.062598 2.372717 13 C 1.966350 2.674881 2.444346 2.372859 3.131594 14 H 3.197339 3.599422 4.072762 2.941206 3.197070 15 H 2.444347 3.511128 2.650692 2.554992 4.053524 16 H 2.372859 2.807328 2.554991 3.120521 3.459830 6 7 8 9 10 6 H 0.000000 7 H 2.458129 0.000000 8 H 3.084575 1.811029 0.000000 9 C 3.197071 2.443883 2.372717 0.000000 10 C 3.599423 3.510898 2.807286 1.407633 0.000000 11 H 4.072473 2.650105 2.554890 1.089901 2.149593 12 H 2.941118 2.554890 3.120619 1.088611 2.145581 13 C 3.197339 4.053561 3.459917 2.437477 1.407596 14 H 4.452605 4.072472 2.941117 2.143417 1.090534 15 H 4.072764 5.042946 4.205721 3.412539 2.149569 16 H 2.941206 4.205717 4.062598 2.743319 2.145636 11 12 13 14 15 11 H 0.000000 12 H 1.811029 0.000000 13 C 3.412530 2.743271 0.000000 14 H 2.458129 3.084574 2.143384 0.000000 15 H 4.290301 3.800016 1.089900 2.458079 0.000000 16 H 3.800056 2.601296 1.088606 3.084627 1.811086 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 -0.949774 1.218744 0.254112 2 6 0 -1.431316 -0.000026 -0.259740 3 1 0 -1.311386 2.145122 -0.191915 4 1 0 -0.813994 1.300699 1.331103 5 6 0 -0.949513 -1.218733 0.254119 6 1 0 -1.823403 -0.000064 -1.277351 7 1 0 -1.311088 -2.145179 -0.191804 8 1 0 -0.813992 -1.300598 1.331155 9 6 0 0.949524 -1.218725 -0.254119 10 6 0 1.431316 -0.000014 0.259740 11 1 0 1.311106 -2.145167 0.191804 12 1 0 0.814003 -1.300590 -1.331155 13 6 0 0.949763 1.218752 -0.254112 14 1 0 1.823402 -0.000048 1.277351 15 1 0 1.311369 2.145134 0.191915 16 1 0 0.813983 1.300706 -1.331103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5144772 4.0737200 2.4599363 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 230.6507469175 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= 4.42D-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) = -234.556982794 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0102 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=19573683. 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= 1.25D+02 8.89D+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= 2.05D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-01 7.18D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-04 2.62D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-07 7.14D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.02D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.53D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 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 -- -10.18658 -10.18658 -10.18656 -10.18656 -10.16936 Alpha occ. eigenvalues -- -10.16936 -0.80662 -0.74809 -0.69955 -0.62954 Alpha occ. eigenvalues -- -0.55624 -0.54150 -0.46973 -0.44888 -0.43226 Alpha occ. eigenvalues -- -0.40022 -0.37177 -0.36434 -0.35737 -0.34733 Alpha occ. eigenvalues -- -0.33439 -0.26443 -0.19335 Alpha virt. eigenvalues -- -0.01141 0.06392 0.10943 0.11174 0.13032 Alpha virt. eigenvalues -- 0.14663 0.15215 0.15434 0.18923 0.19150 Alpha virt. eigenvalues -- 0.19790 0.19909 0.22337 0.30411 0.31674 Alpha virt. eigenvalues -- 0.35220 0.35274 0.50261 0.51144 0.51633 Alpha virt. eigenvalues -- 0.52408 0.57509 0.57624 0.60946 0.62527 Alpha virt. eigenvalues -- 0.63419 0.64898 0.66897 0.74368 0.74766 Alpha virt. eigenvalues -- 0.79544 0.80627 0.81020 0.83890 0.85952 Alpha virt. eigenvalues -- 0.86116 0.87832 0.90605 0.93801 0.94157 Alpha virt. eigenvalues -- 0.94196 0.96047 0.97656 1.04777 1.16485 Alpha virt. eigenvalues -- 1.18026 1.22313 1.24530 1.37556 1.39589 Alpha virt. eigenvalues -- 1.40565 1.52911 1.56397 1.58489 1.71459 Alpha virt. eigenvalues -- 1.73386 1.74576 1.80067 1.80924 1.89213 Alpha virt. eigenvalues -- 1.95260 2.01553 2.04009 2.08553 2.08577 Alpha virt. eigenvalues -- 2.09204 2.24191 2.24529 2.26474 2.27444 Alpha virt. eigenvalues -- 2.28760 2.29571 2.31026 2.47279 2.51617 Alpha virt. eigenvalues -- 2.58657 2.59428 2.76195 2.79137 2.81290 Alpha virt. eigenvalues -- 2.84681 4.14444 4.25264 4.26652 4.42212 Alpha virt. eigenvalues -- 4.42298 4.50729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092126 0.552846 0.359538 0.375415 -0.047651 -0.053270 2 C 0.552846 4.832250 -0.028101 -0.033069 0.552692 0.377872 3 H 0.359538 -0.028101 0.577432 -0.041738 0.005480 -0.007281 4 H 0.375415 -0.033069 -0.041738 0.575658 -0.008032 0.005619 5 C -0.047651 0.552692 0.005480 -0.008032 5.092113 -0.053278 6 H -0.053270 0.377872 -0.007281 0.005619 -0.053278 0.616944 7 H 0.005480 -0.028097 -0.000204 -0.000122 0.359539 -0.007280 8 H -0.008033 -0.033070 -0.000122 0.004796 0.375411 0.005619 9 C -0.021661 -0.040166 0.000566 -0.000150 0.149152 -0.001118 10 C -0.040146 -0.055430 0.002182 -0.007689 -0.040166 -0.000551 11 H 0.000566 0.002185 -0.000002 -0.000044 -0.009431 -0.000048 12 H -0.000150 -0.007690 -0.000044 0.000066 -0.023492 0.001525 13 C 0.148928 -0.040146 -0.009404 -0.023476 -0.021661 -0.001119 14 H -0.001119 -0.000551 -0.000048 0.001524 -0.001118 0.000027 15 H -0.009404 0.002182 -0.000791 -0.002100 0.000566 -0.000048 16 H -0.023476 -0.007689 -0.002100 0.002418 -0.000150 0.001524 7 8 9 10 11 12 1 C 0.005480 -0.008033 -0.021661 -0.040146 0.000566 -0.000150 2 C -0.028097 -0.033070 -0.040166 -0.055430 0.002185 -0.007690 3 H -0.000204 -0.000122 0.000566 0.002182 -0.000002 -0.000044 4 H -0.000122 0.004796 -0.000150 -0.007689 -0.000044 0.000066 5 C 0.359539 0.375411 0.149152 -0.040166 -0.009431 -0.023492 6 H -0.007280 0.005619 -0.001118 -0.000551 -0.000048 0.001525 7 H 0.577444 -0.041734 -0.009431 0.002185 -0.000792 -0.002101 8 H -0.041734 0.575682 -0.023492 -0.007690 -0.002101 0.002420 9 C -0.009431 -0.023492 5.092113 0.552692 0.359539 0.375411 10 C 0.002185 -0.007690 0.552692 4.832250 -0.028097 -0.033070 11 H -0.000792 -0.002101 0.359539 -0.028097 0.577443 -0.041734 12 H -0.002101 0.002420 0.375411 -0.033070 -0.041734 0.575682 13 C 0.000566 -0.000150 -0.047651 0.552846 0.005480 -0.008033 14 H -0.000048 0.001525 -0.053278 0.377872 -0.007280 0.005619 15 H -0.000002 -0.000044 0.005480 -0.028101 -0.000204 -0.000122 16 H -0.000044 0.000066 -0.008032 -0.033069 -0.000122 0.004796 13 14 15 16 1 C 0.148928 -0.001119 -0.009404 -0.023476 2 C -0.040146 -0.000551 0.002182 -0.007689 3 H -0.009404 -0.000048 -0.000791 -0.002100 4 H -0.023476 0.001524 -0.002100 0.002418 5 C -0.021661 -0.001118 0.000566 -0.000150 6 H -0.001119 0.000027 -0.000048 0.001524 7 H 0.000566 -0.000048 -0.000002 -0.000044 8 H -0.000150 0.001525 -0.000044 0.000066 9 C -0.047651 -0.053278 0.005480 -0.008032 10 C 0.552846 0.377872 -0.028101 -0.033069 11 H 0.005480 -0.007280 -0.000204 -0.000122 12 H -0.008033 0.005619 -0.000122 0.004796 13 C 5.092127 -0.053270 0.359538 0.375415 14 H -0.053270 0.616944 -0.007281 0.005619 15 H 0.359538 -0.007281 0.577432 -0.041738 16 H 0.375415 0.005619 -0.041738 0.575658 Mulliken charges: 1 1 C -0.329990 2 C -0.046020 3 H 0.144636 4 H 0.150924 5 C -0.329974 6 H 0.114864 7 H 0.144642 8 H 0.150917 9 C -0.329974 10 C -0.046020 11 H 0.144642 12 H 0.150917 13 C -0.329990 14 H 0.114864 15 H 0.144636 16 H 0.150924 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034430 2 C 0.068844 5 C -0.034414 9 C -0.034414 10 C 0.068844 13 C -0.034430 APT charges: 1 1 C 0.126605 2 C -0.200194 3 H -0.001774 4 H -0.029365 5 C 0.126649 6 H 0.009281 7 H -0.001811 8 H -0.029391 9 C 0.126649 10 C -0.200195 11 H -0.001810 12 H -0.029391 13 C 0.126605 14 H 0.009281 15 H -0.001774 16 H -0.029365 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095466 2 C -0.190913 5 C 0.095447 9 C 0.095448 10 C -0.190914 13 C 0.095466 Electronic spatial extent (au): = 570.9422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4000 YY= -35.5123 ZZ= -36.3867 XY= 0.0000 XZ= 1.6700 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3003 YY= 2.5873 ZZ= 1.7130 XY= 0.0000 XZ= 1.6700 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0004 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0003 YYZ= 0.0000 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.8116 YYYY= -319.9001 ZZZZ= -91.2710 XXXY= -0.0002 XXXZ= 10.2005 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 1.4101 ZZZY= 0.0000 XXYY= -111.3934 XXZZ= -73.0764 YYZZ= -70.6243 XXYZ= 0.0000 YYXZ= 3.3122 ZZXY= 0.0000 N-N= 2.306507469175D+02 E-N=-1.003436354373D+03 KE= 2.321959045673D+02 Exact polarizability: 72.890 0.000 75.877 6.024 0.000 53.224 Approx polarizability: 136.811 0.000 119.472 14.542 0.000 78.960 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 --- -565.2370 0.0004 0.0005 0.0007 21.9533 26.9312 Low frequencies --- 39.5657 194.4879 268.4454 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5789890 1.9429057 0.4010583 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 -- -565.2370 194.4879 268.4127 Red. masses -- 10.4755 2.1439 7.9725 Frc consts -- 1.9719 0.0478 0.3384 IR Inten -- 0.0873 0.8661 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.04 -0.08 0.04 -0.03 0.15 0.38 0.00 -0.08 2 6 0.00 -0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 3 1 0.14 -0.03 0.01 0.01 0.05 0.33 0.24 -0.02 -0.03 4 1 -0.11 0.03 0.01 0.17 -0.20 0.15 0.14 0.04 -0.04 5 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 0.38 0.00 -0.08 6 1 0.00 -0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 7 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 0.24 0.02 -0.03 8 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 0.14 -0.04 -0.04 9 6 0.45 0.04 -0.08 0.04 -0.03 0.15 -0.38 0.00 0.08 10 6 0.00 -0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 11 1 0.14 -0.03 0.01 0.01 0.05 0.33 -0.24 0.02 0.03 12 1 -0.11 0.03 0.01 0.17 -0.20 0.15 -0.14 -0.04 0.04 13 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 -0.38 0.00 0.08 14 1 0.00 -0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 15 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 -0.24 -0.02 0.03 16 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 -0.14 0.04 0.04 4 5 6 A A A Frequencies -- 375.4448 387.9997 439.1391 Red. masses -- 1.9546 4.2983 1.7812 Frc consts -- 0.1623 0.3813 0.2024 IR Inten -- 3.2963 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.06 -0.19 0.17 0.04 0.01 -0.09 0.06 2 6 -0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 -0.11 3 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 0.07 0.04 0.27 4 1 0.16 0.26 -0.09 -0.26 0.24 0.05 0.03 -0.34 0.08 5 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 0.01 0.09 0.06 6 1 -0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 -0.16 7 1 -0.03 0.02 -0.18 0.14 0.14 0.06 0.07 -0.04 0.27 8 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 0.03 0.34 0.08 9 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 -0.01 0.09 -0.06 10 6 -0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 0.11 11 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 -0.07 -0.04 -0.27 12 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 -0.03 0.34 -0.08 13 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 -0.01 -0.09 -0.06 14 1 -0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 0.16 15 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 -0.07 0.04 -0.27 16 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 -0.03 -0.34 -0.08 7 8 9 A A A Frequencies -- 487.1532 518.5379 780.3126 Red. masses -- 1.5350 2.7514 1.3934 Frc consts -- 0.2146 0.4359 0.4999 IR Inten -- 1.2535 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 0.01 -0.03 0.06 0.08 0.00 -0.03 0.02 2 6 0.10 0.00 0.03 0.24 0.00 0.02 -0.11 0.00 0.05 3 1 0.00 -0.03 -0.23 -0.05 -0.01 -0.04 0.27 -0.01 -0.16 4 1 -0.20 0.26 0.01 -0.07 0.14 0.08 -0.12 0.08 0.03 5 6 -0.05 -0.06 0.01 -0.03 -0.06 0.08 0.00 0.03 0.02 6 1 0.39 0.00 -0.08 0.58 0.00 -0.12 0.46 0.00 -0.17 7 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 0.27 0.02 -0.16 8 1 -0.20 -0.26 0.01 -0.07 -0.14 0.08 -0.12 -0.08 0.03 9 6 -0.05 0.06 0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02 10 6 0.10 0.00 0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 11 1 0.00 -0.03 -0.23 0.05 0.01 0.04 -0.27 0.02 0.16 12 1 -0.20 0.26 0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 13 6 -0.05 -0.06 0.01 0.03 0.06 -0.08 0.00 -0.03 -0.02 14 1 0.39 0.00 -0.08 -0.58 0.00 0.12 -0.46 0.00 0.17 15 1 0.00 0.03 -0.23 0.05 -0.01 0.04 -0.27 -0.01 0.16 16 1 -0.20 -0.26 0.01 0.07 0.14 -0.08 0.12 0.08 -0.03 10 11 12 A A A Frequencies -- 791.6255 828.6982 883.3638 Red. masses -- 1.7500 1.1733 1.1211 Frc consts -- 0.6461 0.4747 0.5155 IR Inten -- 169.4433 0.0006 30.1997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 0.04 -0.02 2 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 3 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 -0.40 0.01 0.22 4 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 -0.10 -0.12 0.01 5 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 0.04 0.02 6 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 -0.17 0.00 7 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 0.40 0.01 -0.22 8 1 0.11 0.04 -0.02 0.27 0.21 -0.07 0.10 -0.12 -0.01 9 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 0.04 -0.02 10 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 -0.04 0.00 11 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 -0.40 0.01 0.22 12 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 -0.10 -0.12 0.01 13 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 0.04 0.02 14 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 -0.17 0.00 15 1 -0.33 0.03 0.11 0.19 0.12 -0.27 0.40 0.01 -0.22 16 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 0.10 -0.12 -0.01 13 14 15 A A A Frequencies -- 940.7290 988.8040 989.9751 Red. masses -- 1.2567 1.6925 1.1781 Frc consts -- 0.6552 0.9750 0.6802 IR Inten -- 1.1538 0.0000 18.7363 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.07 0.03 0.10 -0.03 0.01 -0.04 0.03 2 6 0.00 -0.03 0.00 -0.09 0.00 0.01 0.03 0.00 -0.05 3 1 -0.20 -0.19 -0.15 -0.25 0.15 0.27 0.20 -0.07 -0.18 4 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 -0.25 0.07 0.05 5 6 -0.01 0.00 -0.07 0.03 -0.10 -0.03 0.01 0.04 0.03 6 1 0.00 0.19 0.00 0.33 0.00 -0.16 -0.43 0.00 0.13 7 1 0.20 -0.19 0.15 -0.25 -0.14 0.27 0.19 0.07 -0.18 8 1 0.20 0.29 -0.08 -0.06 0.10 0.01 -0.25 -0.07 0.05 9 6 0.01 0.00 0.07 -0.03 -0.10 0.03 0.01 -0.04 0.03 10 6 0.00 -0.03 0.00 0.09 0.00 -0.01 0.03 0.00 -0.05 11 1 -0.20 -0.19 -0.15 0.25 -0.14 -0.27 0.19 -0.07 -0.18 12 1 -0.20 0.29 0.08 0.06 0.10 -0.01 -0.25 0.07 0.05 13 6 -0.01 0.00 -0.07 -0.03 0.10 0.03 0.01 0.04 0.03 14 1 0.00 0.19 0.00 -0.33 0.00 0.16 -0.43 0.00 0.13 15 1 0.20 -0.19 0.15 0.25 0.15 -0.27 0.20 0.07 -0.18 16 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 -0.25 -0.07 0.05 16 17 18 A A A Frequencies -- 1002.4265 1036.7184 1053.7145 Red. masses -- 1.0371 1.6544 1.2799 Frc consts -- 0.6140 1.0476 0.8373 IR Inten -- 0.0000 0.2501 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.03 0.11 0.01 -0.02 0.07 0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 3 1 0.26 0.16 0.07 0.33 0.30 0.12 0.38 0.25 0.05 4 1 -0.24 -0.23 0.03 0.07 -0.04 0.02 0.19 -0.01 -0.02 5 6 0.01 0.01 0.02 -0.03 -0.11 0.01 -0.02 -0.07 0.01 6 1 0.00 -0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.01 7 1 -0.26 0.16 -0.07 0.33 -0.30 0.12 0.38 -0.25 0.05 8 1 0.24 -0.23 -0.03 0.07 0.04 0.02 0.18 0.01 -0.02 9 6 0.01 -0.01 0.02 -0.03 0.11 0.01 0.02 -0.07 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 11 1 -0.26 -0.16 -0.07 0.33 0.30 0.12 -0.38 -0.25 -0.05 12 1 0.24 0.23 -0.03 0.07 -0.04 0.02 -0.18 0.01 0.02 13 6 -0.01 -0.01 -0.02 -0.03 -0.11 0.01 0.02 0.07 -0.01 14 1 0.00 0.27 0.00 -0.16 0.00 0.00 0.10 0.00 -0.01 15 1 0.26 -0.16 0.07 0.33 -0.30 0.12 -0.38 0.25 -0.05 16 1 -0.24 0.23 0.03 0.07 0.04 0.02 -0.19 -0.01 0.02 19 20 21 A A A Frequencies -- 1056.6660 1127.8622 1127.8637 Red. masses -- 1.0495 1.2099 1.2297 Frc consts -- 0.6904 0.9068 0.9217 IR Inten -- 1.4550 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 -0.02 -0.03 -0.05 -0.06 -0.02 0.02 2 6 0.00 0.01 0.00 0.01 0.00 0.04 0.00 -0.03 0.00 3 1 -0.20 -0.09 -0.02 -0.08 -0.04 -0.01 0.34 0.08 -0.08 4 1 0.41 0.12 -0.09 0.43 -0.02 -0.12 0.34 0.06 -0.05 5 6 -0.01 -0.01 0.03 -0.03 0.03 -0.05 0.06 -0.02 -0.02 6 1 0.00 0.16 0.00 0.26 0.00 -0.06 0.01 0.03 0.00 7 1 0.20 -0.09 0.02 -0.07 0.04 -0.01 -0.34 0.08 0.08 8 1 -0.41 0.12 0.09 0.44 0.02 -0.12 -0.32 0.06 0.04 9 6 0.01 -0.01 -0.03 0.02 0.03 0.05 0.06 0.02 -0.02 10 6 0.00 0.01 0.00 -0.01 0.00 -0.04 0.00 0.03 0.00 11 1 -0.20 -0.09 -0.02 0.08 0.04 0.01 -0.34 -0.08 0.08 12 1 0.41 0.12 -0.09 -0.43 0.02 0.12 -0.34 -0.06 0.04 13 6 -0.01 -0.01 0.03 0.03 -0.03 0.04 -0.06 0.02 0.02 14 1 0.00 0.16 0.00 -0.26 0.00 0.06 0.00 -0.03 0.00 15 1 0.20 -0.09 0.02 0.06 -0.04 0.01 0.34 -0.08 -0.08 16 1 -0.41 0.12 0.09 -0.44 -0.02 0.12 0.32 -0.06 -0.04 22 23 24 A A A Frequencies -- 1161.4660 1260.0387 1271.5249 Red. masses -- 1.3802 1.4096 1.8602 Frc consts -- 1.0970 1.3186 1.7720 IR Inten -- 0.5114 1.5053 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 2 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 3 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 4 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 5 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 6 1 -0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 7 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 8 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 9 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 10 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 11 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 12 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 13 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 14 1 -0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 15 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 16 1 -0.41 0.11 0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 25 26 27 A A A Frequencies -- 1297.1582 1301.6139 1439.5633 Red. masses -- 1.2892 2.0165 1.4093 Frc consts -- 1.2780 2.0128 1.7208 IR Inten -- 0.0000 1.7099 0.5672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 2 6 0.00 0.06 0.00 0.08 0.00 0.14 0.00 0.13 0.00 3 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 4 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 5 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 6 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 7 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 8 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 9 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 10 6 0.00 -0.06 0.00 0.08 0.00 0.14 0.00 0.13 0.00 11 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 12 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 13 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 14 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 15 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 16 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 28 29 30 A A A Frequencies -- 1472.6770 1549.5045 1550.5293 Red. masses -- 1.2276 1.2597 1.2366 Frc consts -- 1.5687 1.7820 1.7516 IR Inten -- 0.0000 7.2996 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.01 -0.06 -0.04 0.01 0.06 0.03 2 6 0.00 -0.09 0.00 0.03 0.00 0.02 -0.02 0.00 -0.02 3 1 0.06 0.19 0.30 0.07 0.15 0.32 -0.05 -0.15 -0.33 4 1 -0.10 0.27 -0.02 -0.09 0.32 -0.05 0.09 -0.32 0.05 5 6 -0.01 0.00 0.02 -0.01 0.06 -0.04 0.01 -0.06 0.04 6 1 0.00 0.26 0.00 0.01 0.00 0.04 -0.02 0.00 -0.03 7 1 -0.06 0.19 -0.30 0.07 -0.15 0.32 -0.05 0.15 -0.33 8 1 0.10 0.26 0.02 -0.09 -0.32 -0.05 0.09 0.32 0.05 9 6 -0.01 0.00 0.02 -0.01 -0.06 -0.04 -0.01 -0.06 -0.04 10 6 0.00 0.09 0.00 0.03 0.00 0.02 0.02 0.00 0.02 11 1 -0.06 -0.19 -0.30 0.07 0.15 0.32 0.05 0.15 0.33 12 1 0.10 -0.26 0.02 -0.09 0.32 -0.05 -0.09 0.32 -0.05 13 6 0.01 0.00 -0.02 -0.01 0.06 -0.04 -0.01 0.06 -0.03 14 1 0.00 -0.26 0.00 0.01 0.00 0.04 0.02 0.00 0.03 15 1 0.06 -0.19 0.30 0.07 -0.15 0.32 0.05 -0.15 0.33 16 1 -0.10 -0.27 -0.02 -0.09 -0.32 -0.05 -0.09 -0.32 -0.05 31 32 33 A A A Frequencies -- 1556.0081 1609.2845 3127.6779 Red. masses -- 1.6135 2.9354 1.0584 Frc consts -- 2.3016 4.4790 6.1000 IR Inten -- 0.0017 0.0000 0.0096 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 0.03 0.02 2 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 3 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 0.11 -0.30 0.15 4 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 -0.05 -0.02 -0.34 5 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 0.03 -0.02 6 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 7 1 0.01 0.07 -0.29 0.03 -0.01 0.22 -0.12 -0.31 -0.16 8 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 0.05 -0.02 0.35 9 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 -0.03 -0.02 10 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 11 1 -0.01 0.07 0.29 0.03 0.01 0.22 -0.12 0.31 -0.16 12 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 0.05 0.02 0.35 13 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.02 14 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 15 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 0.11 0.30 0.15 16 1 0.11 0.33 0.04 0.04 0.31 0.07 -0.05 0.02 -0.34 34 35 36 A A A Frequencies -- 3128.7271 3131.8983 3132.4635 Red. masses -- 1.0585 1.0573 1.0601 Frc consts -- 6.1050 6.1105 6.1287 IR Inten -- 25.3078 52.8993 0.0562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 2 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 3 1 0.12 -0.32 0.16 -0.11 0.28 -0.15 -0.12 0.30 -0.15 4 1 -0.05 -0.02 -0.30 0.05 0.02 0.34 0.05 0.02 0.30 5 6 -0.01 -0.03 0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 6 1 -0.08 0.00 -0.20 0.00 0.00 -0.01 0.11 0.00 0.28 7 1 0.12 0.31 0.16 0.12 0.30 0.16 -0.11 -0.28 -0.14 8 1 -0.04 0.01 -0.29 -0.05 0.02 -0.36 0.04 -0.01 0.27 9 6 -0.01 0.03 0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 10 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 11 1 0.12 -0.31 0.16 -0.12 0.30 -0.16 0.11 -0.28 0.14 12 1 -0.04 -0.01 -0.29 0.05 0.02 0.36 -0.04 -0.01 -0.27 13 6 -0.01 -0.03 0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 14 1 -0.08 0.00 -0.20 0.00 0.00 0.01 -0.11 0.00 -0.28 15 1 0.12 0.32 0.16 0.11 0.28 0.15 0.12 0.30 0.15 16 1 -0.05 0.02 -0.30 -0.05 0.02 -0.34 -0.05 0.02 -0.29 37 38 39 A A A Frequencies -- 3143.6414 3144.9079 3196.0760 Red. masses -- 1.0886 1.0862 1.1148 Frc consts -- 6.3383 6.3293 6.7095 IR Inten -- 21.7958 0.0001 11.2049 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 -0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 3 1 0.01 -0.03 0.02 0.03 -0.07 0.04 0.11 -0.30 0.14 4 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 0.05 0.03 0.34 5 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 0.02 0.04 6 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 7 1 0.01 0.03 0.02 0.03 0.07 0.04 -0.12 -0.31 -0.15 8 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 -0.05 0.03 -0.35 9 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 11 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 0.12 -0.31 0.15 12 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 0.05 0.03 0.35 13 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 0.02 0.04 14 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 15 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 -0.11 -0.30 -0.14 16 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 -0.05 0.03 -0.34 40 41 42 A A A Frequencies -- 3199.4039 3200.2328 3202.4747 Red. masses -- 1.1143 1.1139 1.1120 Frc consts -- 6.7205 6.7215 6.7195 IR Inten -- 0.0012 0.0149 62.2078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.11 -0.30 0.14 0.11 -0.29 0.14 -0.11 0.29 -0.14 4 1 0.05 0.03 0.34 0.05 0.03 0.35 -0.05 -0.03 -0.35 5 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 6 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.11 0.29 0.14 -0.11 -0.30 -0.14 -0.10 -0.28 -0.13 8 1 0.05 -0.03 0.33 -0.05 0.03 -0.36 -0.05 0.03 -0.34 9 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.11 0.29 -0.14 -0.11 0.30 -0.14 -0.10 0.28 -0.13 12 1 -0.05 -0.03 -0.33 -0.05 -0.03 -0.36 -0.05 -0.03 -0.34 13 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 14 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.11 -0.30 -0.14 0.11 0.29 0.14 -0.11 -0.29 -0.14 16 1 -0.05 0.03 -0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 ------------------- - 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 -- 399.76749 443.02044 733.65362 X 0.99990 0.00000 0.01412 Y 0.00000 1.00000 0.00000 Z -0.01412 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21666 0.19551 0.11806 Rotational constants (GHZ): 4.51448 4.07372 2.45994 1 imaginary frequencies ignored. Zero-point vibrational energy 372976.5 (Joules/Mol) 89.14353 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.82 386.19 540.18 558.24 631.82 (Kelvin) 700.90 746.06 1122.69 1138.97 1192.31 1270.96 1353.50 1422.67 1424.35 1442.27 1491.60 1516.06 1520.30 1622.74 1622.74 1671.09 1812.91 1829.44 1866.32 1872.73 2071.21 2118.85 2229.39 2230.86 2238.75 2315.40 4500.03 4501.53 4506.10 4506.91 4522.99 4524.82 4598.43 4603.22 4604.42 4607.64 Zero-point correction= 0.142059 (Hartree/Particle) Thermal correction to Energy= 0.147979 Thermal correction to Enthalpy= 0.148923 Thermal correction to Gibbs Free Energy= 0.113176 Sum of electronic and zero-point Energies= -234.414924 Sum of electronic and thermal Energies= -234.409004 Sum of electronic and thermal Enthalpies= -234.408060 Sum of electronic and thermal Free Energies= -234.443807 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.858 23.274 75.236 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.366 Vibrational 91.081 17.312 9.741 Vibration 1 0.635 1.848 2.185 Vibration 2 0.673 1.731 1.606 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.008 Vibration 5 0.799 1.385 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.874 1.209 0.613 Q Log10(Q) Ln(Q) Total Bot 0.876912D-52 -52.057044 -119.865774 Total V=0 0.192992D+14 13.285539 30.591084 Vib (Bot) 0.232515D-64 -64.633549 -148.824246 Vib (Bot) 1 0.102737D+01 0.011725 0.026998 Vib (Bot) 2 0.720598D+00 -0.142307 -0.327674 Vib (Bot) 3 0.483105D+00 -0.315958 -0.727521 Vib (Bot) 4 0.463371D+00 -0.334071 -0.769228 Vib (Bot) 5 0.393929D+00 -0.404582 -0.931585 Vib (Bot) 6 0.341201D+00 -0.466989 -1.075282 Vib (Bot) 7 0.311704D+00 -0.506258 -1.165702 Vib (V=0) 0.511722D+01 0.709034 1.632611 Vib (V=0) 1 0.164258D+01 0.215526 0.496266 Vib (V=0) 2 0.137708D+01 0.138958 0.319962 Vib (V=0) 3 0.119526D+01 0.077463 0.178366 Vib (V=0) 4 0.118170D+01 0.072507 0.166953 Vib (V=0) 5 0.113654D+01 0.055584 0.127986 Vib (V=0) 6 0.110533D+01 0.043490 0.100139 Vib (V=0) 7 0.108920D+01 0.037108 0.085445 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129035D+06 5.110708 11.767839 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078152 0.000008334 -0.000028268 2 6 -0.000013058 0.000038933 0.000059728 3 1 0.000000311 -0.000002235 -0.000000022 4 1 -0.000006679 -0.000023891 0.000004274 5 6 0.000014887 -0.000047976 -0.000031312 6 1 -0.000005214 0.000000908 -0.000001558 7 1 0.000009638 0.000004659 0.000000926 8 1 -0.000010747 0.000021269 0.000002130 9 6 -0.000014617 -0.000048081 0.000031501 10 6 0.000013134 0.000039717 -0.000059595 11 1 -0.000009687 0.000004437 -0.000000965 12 1 0.000010744 0.000021175 -0.000002089 13 6 -0.000078473 0.000008350 0.000028022 14 1 0.000005073 0.000000885 0.000001326 15 1 -0.000000123 -0.000002602 0.000000180 16 1 0.000006659 -0.000023880 -0.000004279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078473 RMS 0.000026721 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051074 RMS 0.000009878 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 --- -0.03979 0.00455 0.00759 0.00946 0.01134 Eigenvalues --- 0.01541 0.02423 0.02544 0.03868 0.04042 Eigenvalues --- 0.04298 0.04576 0.05225 0.05365 0.05465 Eigenvalues --- 0.05734 0.05798 0.05831 0.06040 0.07188 Eigenvalues --- 0.07396 0.07588 0.08857 0.10566 0.11483 Eigenvalues --- 0.13875 0.15159 0.15278 0.34233 0.34806 Eigenvalues --- 0.34953 0.35050 0.35132 0.35225 0.35270 Eigenvalues --- 0.35524 0.35577 0.35681 0.35877 0.41719 Eigenvalues --- 0.45055 0.47047 Eigenvalue 1 is -3.98D-02 should be greater than 0.000000 Eigenvector: R4 R9 R5 R10 R13 1 -0.56414 0.56394 -0.11347 -0.11347 0.11346 R1 D33 D16 D1 D38 1 0.11346 0.10877 0.10877 0.10868 0.10868 Angle between quadratic step and forces= 44.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053755 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65997 -0.00001 0.00000 -0.00034 -0.00034 2.65963 R2 2.05961 0.00000 0.00000 -0.00005 -0.00005 2.05956 R3 2.05717 0.00000 0.00000 -0.00006 -0.00006 2.05711 R4 3.71586 0.00005 0.00000 0.00335 0.00335 3.71922 R5 2.66004 0.00003 0.00000 -0.00002 -0.00002 2.66002 R6 2.06081 -0.00001 0.00000 -0.00003 -0.00003 2.06078 R7 2.05962 0.00000 0.00000 -0.00005 -0.00005 2.05957 R8 2.05718 0.00000 0.00000 -0.00004 -0.00004 2.05713 R9 3.71496 0.00002 0.00000 0.00232 0.00232 3.71727 R10 2.66004 0.00003 0.00000 -0.00002 -0.00002 2.66002 R11 2.05961 0.00000 0.00000 -0.00005 -0.00005 2.05957 R12 2.05718 0.00000 0.00000 -0.00004 -0.00004 2.05713 R13 2.65997 -0.00001 0.00000 -0.00034 -0.00034 2.65963 R14 2.06081 -0.00001 0.00000 -0.00003 -0.00003 2.06078 R15 2.05961 0.00000 0.00000 -0.00006 -0.00006 2.05956 R16 2.05717 0.00000 0.00000 -0.00006 -0.00006 2.05711 A1 2.06354 0.00000 0.00000 0.00044 0.00044 2.06398 A2 2.05897 0.00000 0.00000 0.00001 0.00001 2.05898 A3 1.80918 0.00000 0.00000 -0.00060 -0.00060 1.80858 A4 1.96304 0.00001 0.00000 0.00043 0.00043 1.96347 A5 1.78722 0.00000 0.00000 -0.00020 -0.00020 1.78702 A6 1.70642 -0.00001 0.00000 -0.00055 -0.00055 1.70587 A7 2.09357 -0.00001 0.00000 -0.00001 -0.00001 2.09356 A8 2.05293 0.00001 0.00000 0.00023 0.00023 2.05317 A9 2.05293 0.00000 0.00000 0.00018 0.00018 2.05311 A10 2.06353 -0.00001 0.00000 0.00030 0.00030 2.06383 A11 2.05883 0.00000 0.00000 -0.00005 -0.00005 2.05877 A12 1.80931 0.00000 0.00000 -0.00041 -0.00041 1.80890 A13 1.96294 0.00001 0.00000 0.00044 0.00044 1.96338 A14 1.78718 0.00001 0.00000 -0.00015 -0.00015 1.78703 A15 1.70674 0.00000 0.00000 -0.00050 -0.00050 1.70624 A16 1.80931 0.00000 0.00000 -0.00041 -0.00041 1.80890 A17 1.78718 0.00001 0.00000 -0.00015 -0.00015 1.78703 A18 1.70674 0.00000 0.00000 -0.00050 -0.00050 1.70624 A19 2.06353 -0.00001 0.00000 0.00030 0.00030 2.06383 A20 2.05883 0.00000 0.00000 -0.00005 -0.00005 2.05877 A21 1.96294 0.00001 0.00000 0.00044 0.00044 1.96338 A22 2.09357 -0.00001 0.00000 -0.00001 -0.00001 2.09356 A23 2.05293 0.00000 0.00000 0.00018 0.00018 2.05311 A24 2.05293 0.00001 0.00000 0.00024 0.00024 2.05317 A25 1.80918 0.00000 0.00000 -0.00060 -0.00060 1.80858 A26 1.78722 0.00000 0.00000 -0.00020 -0.00020 1.78702 A27 1.70642 -0.00001 0.00000 -0.00055 -0.00055 1.70587 A28 2.06354 0.00000 0.00000 0.00044 0.00044 2.06398 A29 2.05897 0.00000 0.00000 0.00001 0.00001 2.05898 A30 1.96304 0.00001 0.00000 0.00043 0.00043 1.96347 D1 3.09859 0.00000 0.00000 0.00055 0.00055 3.09915 D2 0.39508 0.00000 0.00000 -0.00051 -0.00051 0.39457 D3 -0.72487 0.00001 0.00000 0.00203 0.00203 -0.72284 D4 2.85480 0.00000 0.00000 0.00097 0.00097 2.85577 D5 1.13660 0.00000 0.00000 0.00100 0.00100 1.13759 D6 -1.56691 -0.00001 0.00000 -0.00007 -0.00007 -1.56698 D7 -0.94230 -0.00001 0.00000 -0.00056 -0.00056 -0.94286 D8 -3.09769 -0.00001 0.00000 -0.00071 -0.00071 -3.09840 D9 1.17570 -0.00001 0.00000 -0.00094 -0.00094 1.17476 D10 -3.09769 -0.00001 0.00000 -0.00071 -0.00071 -3.09840 D11 1.03009 0.00000 0.00000 -0.00086 -0.00086 1.02923 D12 -0.97969 -0.00001 0.00000 -0.00109 -0.00109 -0.98079 D13 1.17570 -0.00001 0.00000 -0.00094 -0.00094 1.17476 D14 -0.97969 -0.00001 0.00000 -0.00109 -0.00109 -0.98079 D15 -2.98948 -0.00002 0.00000 -0.00132 -0.00132 -2.99080 D16 -3.09879 -0.00001 0.00000 -0.00073 -0.00073 -3.09952 D17 0.72512 -0.00002 0.00000 -0.00194 -0.00194 0.72318 D18 -1.13675 -0.00001 0.00000 -0.00106 -0.00106 -1.13781 D19 -0.39528 0.00000 0.00000 0.00034 0.00034 -0.39493 D20 -2.85456 -0.00001 0.00000 -0.00086 -0.00086 -2.85542 D21 1.56676 0.00000 0.00000 0.00002 0.00002 1.56677 D22 0.94246 0.00001 0.00000 0.00042 0.00042 0.94288 D23 3.09788 0.00000 0.00000 0.00052 0.00052 3.09840 D24 -1.17554 0.00001 0.00000 0.00079 0.00079 -1.17475 D25 3.09788 0.00000 0.00000 0.00051 0.00051 3.09840 D26 -1.02988 0.00000 0.00000 0.00061 0.00061 -1.02927 D27 0.97988 0.00000 0.00000 0.00088 0.00088 0.98076 D28 -1.17554 0.00001 0.00000 0.00079 0.00079 -1.17475 D29 0.97988 0.00000 0.00000 0.00088 0.00088 0.98076 D30 2.98964 0.00001 0.00000 0.00116 0.00116 2.99080 D31 -1.13675 -0.00001 0.00000 -0.00106 -0.00106 -1.13781 D32 1.56676 0.00000 0.00000 0.00002 0.00002 1.56677 D33 -3.09879 -0.00001 0.00000 -0.00073 -0.00073 -3.09952 D34 -0.39528 0.00000 0.00000 0.00034 0.00034 -0.39493 D35 0.72512 -0.00002 0.00000 -0.00194 -0.00194 0.72318 D36 -2.85456 -0.00001 0.00000 -0.00086 -0.00086 -2.85542 D37 1.13660 0.00000 0.00000 0.00100 0.00100 1.13759 D38 3.09859 0.00000 0.00000 0.00055 0.00055 3.09915 D39 -0.72487 0.00001 0.00000 0.00203 0.00203 -0.72284 D40 -1.56691 -0.00001 0.00000 -0.00007 -0.00007 -1.56698 D41 0.39508 0.00000 0.00000 -0.00051 -0.00051 0.39457 D42 2.85481 0.00000 0.00000 0.00097 0.00097 2.85577 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001616 0.001800 YES RMS Displacement 0.000538 0.001200 YES Predicted change in Energy=-2.846506D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,13) 1.9664 -DE/DX = 0.0001 ! ! R5 R(2,5) 1.4076 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(5,9) 1.9659 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0886 -DE/DX = 0.0 ! ! R13 R(10,13) 1.4076 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2322 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9705 -DE/DX = 0.0 ! ! A3 A(2,1,13) 103.6582 -DE/DX = 0.0 ! ! A4 A(3,1,4) 112.474 -DE/DX = 0.0 ! ! A5 A(3,1,13) 102.4001 -DE/DX = 0.0 ! ! A6 A(4,1,13) 97.7709 -DE/DX = 0.0 ! ! A7 A(1,2,5) 119.9525 -DE/DX = 0.0 ! ! A8 A(1,2,6) 117.6244 -DE/DX = 0.0 ! ! A9 A(5,2,6) 117.6243 -DE/DX = 0.0 ! ! A10 A(2,5,7) 118.2313 -DE/DX = 0.0 ! ! A11 A(2,5,8) 117.9621 -DE/DX = 0.0 ! ! A12 A(2,5,9) 103.666 -DE/DX = 0.0 ! ! A13 A(7,5,8) 112.468 -DE/DX = 0.0 ! ! A14 A(7,5,9) 102.3979 -DE/DX = 0.0 ! ! A15 A(8,5,9) 97.7889 -DE/DX = 0.0 ! ! A16 A(5,9,10) 103.666 -DE/DX = 0.0 ! ! A17 A(5,9,11) 102.3979 -DE/DX = 0.0 ! ! A18 A(5,9,12) 97.7889 -DE/DX = 0.0 ! ! A19 A(10,9,11) 118.2313 -DE/DX = 0.0 ! ! A20 A(10,9,12) 117.9621 -DE/DX = 0.0 ! ! A21 A(11,9,12) 112.468 -DE/DX = 0.0 ! ! A22 A(9,10,13) 119.9525 -DE/DX = 0.0 ! ! A23 A(9,10,14) 117.6244 -DE/DX = 0.0 ! ! A24 A(13,10,14) 117.6244 -DE/DX = 0.0 ! ! A25 A(1,13,10) 103.6582 -DE/DX = 0.0 ! ! A26 A(1,13,15) 102.4001 -DE/DX = 0.0 ! ! A27 A(1,13,16) 97.7709 -DE/DX = 0.0 ! ! A28 A(10,13,15) 118.2322 -DE/DX = 0.0 ! ! A29 A(10,13,16) 117.9705 -DE/DX = 0.0 ! ! A30 A(15,13,16) 112.474 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.5363 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 22.6366 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -41.532 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 163.5682 -DE/DX = 0.0 ! ! D5 D(13,1,2,5) 65.1223 -DE/DX = 0.0 ! ! D6 D(13,1,2,6) -89.7774 -DE/DX = 0.0 ! ! D7 D(2,1,13,10) -53.9896 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -177.4848 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 67.3629 -DE/DX = 0.0 ! ! D10 D(3,1,13,10) -177.4848 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 59.0199 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) -56.1324 -DE/DX = 0.0 ! ! D13 D(4,1,13,10) 67.3629 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) -56.1324 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -171.2847 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) -177.5474 -DE/DX = 0.0 ! ! D17 D(1,2,5,8) 41.5463 -DE/DX = 0.0 ! ! D18 D(1,2,5,9) -65.1312 -DE/DX = 0.0 ! ! D19 D(6,2,5,7) -22.6476 -DE/DX = 0.0 ! ! D20 D(6,2,5,8) -163.554 -DE/DX = 0.0 ! ! D21 D(6,2,5,9) 89.7686 -DE/DX = 0.0 ! ! D22 D(2,5,9,10) 53.9989 -DE/DX = 0.0 ! ! D23 D(2,5,9,11) 177.4954 -DE/DX = 0.0 ! ! D24 D(2,5,9,12) -67.3535 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) 177.4955 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) -59.008 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) 56.143 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) -67.3536 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) 56.143 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) 171.294 -DE/DX = 0.0 ! ! D31 D(5,9,10,13) -65.1312 -DE/DX = 0.0 ! ! D32 D(5,9,10,14) 89.7685 -DE/DX = 0.0 ! ! D33 D(11,9,10,13) -177.5473 -DE/DX = 0.0 ! ! D34 D(11,9,10,14) -22.6476 -DE/DX = 0.0 ! ! D35 D(12,9,10,13) 41.5463 -DE/DX = 0.0 ! ! D36 D(12,9,10,14) -163.554 -DE/DX = 0.0 ! ! D37 D(9,10,13,1) 65.1223 -DE/DX = 0.0 ! ! D38 D(9,10,13,15) 177.5364 -DE/DX = 0.0 ! ! D39 D(9,10,13,16) -41.532 -DE/DX = 0.0 ! ! D40 D(14,10,13,1) -89.7774 -DE/DX = 0.0 ! ! D41 D(14,10,13,15) 22.6367 -DE/DX = 0.0 ! ! D42 D(14,10,13,16) 163.5683 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|6-31G(d)|C6H10|IR511|02-Dec -2013|0||# freq=modredundant b3lyp/6-31g(d) geom=connectivity||Title C ard Required||0,1|C,0.949768,1.218748,-0.254112|C,1.431316,-0.000019,0 .25974|H,1.311376,2.145128,0.191915|H,0.813988,1.300703,-1.331103|C,0. 949519,-1.218729,-0.254119|H,1.823403,-0.000055,1.277351|H,1.311098,-2 .145173,0.191804|H,0.813998,-1.300594,-1.331155|C,-0.949518,-1.21873,0 .254119|C,-1.431316,-0.000021,-0.25974|H,-1.311096,-2.145174,-0.191804 |H,-0.813997,-1.300594,1.331155|C,-0.949769,1.218747,0.254112|H,-1.823 402,-0.000057,-1.277351|H,-1.311379,2.145127,-0.191915|H,-0.813989,1.3 00702,1.331103||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5569828|RMS D=5.796e-009|RMSF=2.672e-005|ZeroPoint=0.1420593|Thermal=0.1479786|Dip 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00000428|||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 1 minutes 36.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 15:24:50 2013.