Entering Link 1 = C:\G09W\l1.exe PID= 4560. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 29-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\smw110\Desktop\Module_3\2g_chex_boat_qst2_631Gd_2ts.chk ------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- CHEX BOAT QST2 6-31Gd --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.07014 1.20647 -0.1785 C 1.38952 0.00005 0.41413 C 1.07098 -1.20631 -0.17844 C -1.07083 -1.2064 -0.17856 C -1.38952 -0.00014 0.41413 C -1.0703 1.20638 -0.17838 H 1.27584 2.12407 0.34016 H 1.56701 0.00008 1.47576 H -1.56701 -0.00024 1.47576 H -1.09637 1.28086 -1.24973 H -1.27605 2.12388 0.34042 H 1.09612 1.2808 -1.24986 H 1.2762 -2.12384 0.34053 H 1.0964 -1.28095 -1.24975 H -1.09615 -1.28089 -1.24988 H -1.27599 -2.12403 0.34027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1404 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3813 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1418 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3813 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3624 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6482 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8584 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0434 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3888 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.7026 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6901 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4639 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4634 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3367 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6569 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8862 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.016 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3524 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.712 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3359 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.354 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0143 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8851 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6582 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.7122 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6901 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4633 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.464 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3632 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3872 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.045 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8595 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6469 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7024 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.8349 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8698 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0425 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3378 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3342 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9612 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0073 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1393 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3522 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3673 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5007 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0078 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1239 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0081 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5166 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.8146 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9741 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.305 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8902 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.2693 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9902 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0073 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1373 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3555 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3405 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.515 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0077 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1527 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0081 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4992 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.8215 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8833 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.2992 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.996 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.9789 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.2741 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.828 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.34 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0375 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8767 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9553 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3329 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070143 1.206471 -0.178504 2 6 0 1.389518 0.000053 0.414132 3 6 0 1.070983 -1.206310 -0.178436 4 6 0 -1.070829 -1.206405 -0.178556 5 6 0 -1.389518 -0.000144 0.414132 6 6 0 -1.070296 1.206376 -0.178384 7 1 0 1.275844 2.124072 0.340161 8 1 0 1.567013 0.000084 1.475764 9 1 0 -1.567014 -0.000243 1.475764 10 1 0 -1.096365 1.280858 -1.249726 11 1 0 -1.276052 2.123884 0.340425 12 1 0 1.096116 1.280803 -1.249859 13 1 0 1.276202 -2.123841 0.340531 14 1 0 1.096399 -1.280948 -1.249746 15 1 0 -1.096150 -1.280894 -1.249879 16 1 0 -1.275994 -2.124029 0.340268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381543 0.000000 3 C 2.412781 1.381273 0.000000 4 C 3.225792 2.803592 2.141812 0.000000 5 C 2.803046 2.779035 2.803575 1.381270 0.000000 6 C 2.140440 2.803030 3.225853 2.412781 1.381546 7 H 1.073926 2.128344 3.376737 4.107069 3.409094 8 H 2.106859 1.076368 2.106611 3.339252 3.141360 9 H 3.338766 3.141360 3.339161 2.106608 1.076368 10 H 2.418018 3.253997 3.468582 2.708235 2.120219 11 H 2.572074 3.409010 4.107064 3.376726 2.128333 12 H 1.074245 2.120205 2.708193 3.468364 3.253931 13 H 3.376808 2.128188 1.073920 2.572877 3.409042 14 H 2.708413 2.120230 1.074208 2.418653 3.254032 15 H 3.468091 3.253967 2.418680 1.074208 2.120216 16 H 4.106789 3.409125 2.572851 1.073920 2.128199 6 7 8 9 10 6 C 0.000000 7 H 2.572048 0.000000 8 H 3.338675 2.426046 0.000000 9 H 2.106862 3.726144 3.134027 0.000000 10 H 1.074244 2.977605 4.020232 3.048119 0.000000 11 H 1.073926 2.551896 3.725928 2.426019 1.808746 12 H 2.418045 1.808747 3.048116 4.020244 2.192481 13 H 4.106784 4.247912 2.425774 3.725895 4.444094 14 H 3.468309 3.762202 3.048102 4.020246 3.372101 15 H 2.708373 4.443914 4.020258 3.048099 2.561752 16 H 3.376819 4.955627 3.726110 2.425800 3.762127 11 12 13 14 15 11 H 0.000000 12 H 2.977745 0.000000 13 H 4.955518 3.762097 0.000000 14 H 4.444102 2.561751 1.808806 0.000000 15 H 3.762172 3.371694 2.977921 2.192548 0.000000 16 H 4.247912 4.443905 2.552196 2.977781 1.808808 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 -1.070143 1.206471 0.178504 2 6 0 -1.389518 0.000053 -0.414132 3 6 0 -1.070982 -1.206310 0.178436 4 6 0 1.070829 -1.206405 0.178556 5 6 0 1.389518 -0.000144 -0.414132 6 6 0 1.070296 1.206376 0.178384 7 1 0 -1.275844 2.124072 -0.340161 8 1 0 -1.567013 0.000084 -1.475764 9 1 0 1.567014 -0.000243 -1.475764 10 1 0 1.096365 1.280858 1.249726 11 1 0 1.276052 2.123884 -0.340425 12 1 0 -1.096116 1.280803 1.249859 13 1 0 -1.276202 -2.123841 -0.340531 14 1 0 -1.096398 -1.280948 1.249746 15 1 0 1.096150 -1.280894 1.249879 16 1 0 1.275994 -2.124029 -0.340268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345356 3.7573959 2.3797389 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8156502961 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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 of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757435. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540465180 A.U. after 12 cycles Convg = 0.7540D-08 -V/T = 2.0087 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.55D-01 2.43D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 3.47D-02 6.99D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 1.18D-04 1.70D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.68D-07 8.35D-05. 21 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.12D-10 1.89D-06. Inverted reduced A of dimension 201 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -10.17906 -10.17906 -10.17901 -10.17901 -10.16595 Alpha occ. eigenvalues -- -10.16593 -0.80355 -0.75961 -0.69092 -0.63895 Alpha occ. eigenvalues -- -0.56781 -0.52637 -0.48257 -0.45118 -0.43956 Alpha occ. eigenvalues -- -0.39950 -0.38163 -0.37373 -0.35306 -0.34425 Alpha occ. eigenvalues -- -0.33467 -0.23442 -0.20699 Alpha virt. eigenvalues -- 0.00111 0.02197 0.09750 0.11803 0.13194 Alpha virt. eigenvalues -- 0.14515 0.14690 0.17900 0.18953 0.19801 Alpha virt. eigenvalues -- 0.20297 0.23939 0.24201 0.26947 0.33076 Alpha virt. eigenvalues -- 0.36948 0.41461 0.48172 0.50549 0.54219 Alpha virt. eigenvalues -- 0.55706 0.55973 0.57929 0.61227 0.62059 Alpha virt. eigenvalues -- 0.64044 0.64990 0.67847 0.72204 0.74139 Alpha virt. eigenvalues -- 0.78761 0.80575 0.84675 0.86295 0.88318 Alpha virt. eigenvalues -- 0.88547 0.89235 0.90496 0.91760 0.93645 Alpha virt. eigenvalues -- 0.95252 0.96988 0.99368 1.02597 1.13105 Alpha virt. eigenvalues -- 1.15332 1.22159 1.24601 1.29322 1.42454 Alpha virt. eigenvalues -- 1.52167 1.55475 1.56361 1.63358 1.66372 Alpha virt. eigenvalues -- 1.73479 1.77662 1.82313 1.86832 1.91855 Alpha virt. eigenvalues -- 1.97195 2.03236 2.05933 2.07494 2.09977 Alpha virt. eigenvalues -- 2.10167 2.17853 2.19823 2.27081 2.27181 Alpha virt. eigenvalues -- 2.32415 2.33696 2.38894 2.52140 2.53157 Alpha virt. eigenvalues -- 2.59513 2.60984 2.77428 2.82979 2.87329 Alpha virt. eigenvalues -- 2.92594 4.14240 4.27749 4.31843 4.40358 Alpha virt. eigenvalues -- 4.43182 4.54744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096595 0.575691 -0.041893 -0.025120 -0.029056 0.108988 2 C 0.575691 4.717534 0.576234 -0.028999 -0.050026 -0.029053 3 C -0.041893 0.576234 5.096506 0.108317 -0.028996 -0.025122 4 C -0.025120 -0.028999 0.108317 5.096494 0.576239 -0.041893 5 C -0.029056 -0.050026 -0.028996 0.576239 4.717534 0.575686 6 C 0.108988 -0.029053 -0.025122 -0.041893 0.575686 5.096607 7 H 0.366585 -0.025940 0.005718 0.000256 0.000406 -0.008874 8 H -0.056220 0.380596 -0.056201 0.000436 -0.001397 0.000437 9 H 0.000437 -0.001397 0.000435 -0.056201 0.380596 -0.056219 10 H -0.014668 -0.001674 0.001408 -0.009745 -0.035265 0.372675 11 H -0.008872 0.000405 0.000256 0.005718 -0.025941 0.366585 12 H 0.372675 -0.035268 -0.009745 0.001409 -0.001674 -0.014668 13 H 0.005718 -0.025936 0.366588 -0.008810 0.000404 0.000256 14 H -0.009750 -0.035269 0.372698 -0.014615 -0.001677 0.001406 15 H 0.001407 -0.001678 -0.014615 0.372698 -0.035271 -0.009750 16 H 0.000256 0.000404 -0.008812 0.366589 -0.025936 0.005718 7 8 9 10 11 12 1 C 0.366585 -0.056220 0.000437 -0.014668 -0.008872 0.372675 2 C -0.025940 0.380596 -0.001397 -0.001674 0.000405 -0.035268 3 C 0.005718 -0.056201 0.000435 0.001408 0.000256 -0.009745 4 C 0.000256 0.000436 -0.056201 -0.009745 0.005718 0.001409 5 C 0.000406 -0.001397 0.380596 -0.035265 -0.025941 -0.001674 6 C -0.008874 0.000437 -0.056219 0.372675 0.366585 -0.014668 7 H 0.567277 -0.007514 0.000077 0.001112 -0.002163 -0.042027 8 H -0.007514 0.619660 -0.000456 -0.000072 0.000077 0.006183 9 H 0.000077 -0.000456 0.619660 0.006182 -0.007514 -0.000072 10 H 0.001112 -0.000072 0.006182 0.574841 -0.042027 -0.005126 11 H -0.002163 0.000077 -0.007514 -0.042027 0.567280 0.001113 12 H -0.042027 0.006183 -0.000072 -0.005126 0.001113 0.574847 13 H -0.000240 -0.007525 0.000077 -0.000011 -0.000002 -0.000053 14 H -0.000053 0.006184 -0.000071 -0.000225 -0.000011 0.005330 15 H -0.000011 -0.000071 0.006184 0.005330 -0.000053 -0.000225 16 H -0.000002 0.000077 -0.007524 -0.000053 -0.000240 -0.000011 13 14 15 16 1 C 0.005718 -0.009750 0.001407 0.000256 2 C -0.025936 -0.035269 -0.001678 0.000404 3 C 0.366588 0.372698 -0.014615 -0.008812 4 C -0.008810 -0.014615 0.372698 0.366589 5 C 0.000404 -0.001677 -0.035271 -0.025936 6 C 0.000256 0.001406 -0.009750 0.005718 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007525 0.006184 -0.000071 0.000077 9 H 0.000077 -0.000071 0.006184 -0.007524 10 H -0.000011 -0.000225 0.005330 -0.000053 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000053 0.005330 -0.000225 -0.000011 13 H 0.567267 -0.042054 0.001107 -0.002158 14 H -0.042054 0.574816 -0.005112 0.001107 15 H 0.001107 -0.005112 0.574822 -0.042054 16 H -0.002158 0.001107 -0.042054 0.567265 Mulliken atomic charges: 1 1 C -0.342772 2 C -0.015624 3 C -0.342778 4 C -0.342771 5 C -0.015624 6 C -0.342778 7 H 0.145391 8 H 0.115806 9 H 0.115806 10 H 0.147315 11 H 0.145389 12 H 0.147311 13 H 0.145371 14 H 0.147295 15 H 0.147291 16 H 0.145373 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050069 2 C 0.100182 3 C -0.050112 4 C -0.050108 5 C 0.100182 6 C -0.050074 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.860963 2 C -0.426044 3 C -0.860680 4 C -0.860666 5 C -0.426044 6 C -0.860977 7 H 0.496123 8 H 0.400196 9 H 0.400196 10 H 0.377682 11 H 0.496109 12 H 0.377656 13 H 0.496019 14 H 0.377693 15 H 0.377667 16 H 0.496033 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012816 2 C -0.025848 3 C 0.013032 4 C 0.013034 5 C -0.025848 6 C 0.012814 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 585.6379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= 0.0559 Tot= 0.0559 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6495 YY= -35.5364 ZZ= -35.4702 XY= 0.0003 XZ= 0.0000 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7641 YY= 2.3489 ZZ= 2.4152 XY= 0.0003 XZ= 0.0000 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0041 ZZZ= 1.1649 XYY= 0.0000 XXY= 0.0060 XXZ= -2.1690 XZZ= 0.0000 YZZ= -0.0016 YYZ= -1.5981 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.4797 YYYY= -311.9715 ZZZZ= -93.8016 XXXY= 0.0018 XXXZ= 0.0000 YYYX= -0.0006 YYYZ= -0.0012 ZZZX= 0.0000 ZZZY= -0.0011 XXYY= -115.8996 XXZZ= -75.5472 YYZZ= -68.7241 XXYZ= 0.0005 YYXZ= 0.0000 ZZXY= 0.0008 N-N= 2.288156502961D+02 E-N=-1.000050978544D+03 KE= 2.325250077231D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.740 0.002 133.503 0.000 -0.038 79.730 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002588888 0.002067539 0.001200832 2 6 0.009638651 -0.000008693 -0.002345591 3 6 -0.002408839 -0.002071287 0.001237647 4 6 0.002408895 -0.002071324 0.001237173 5 6 -0.009638665 -0.000008552 -0.002345553 6 6 0.002588831 0.002067573 0.001201257 7 1 0.002888809 0.008252441 0.003784653 8 1 0.001005674 0.000003202 0.010224197 9 1 -0.001005664 0.000002030 0.010224187 10 1 -0.000774814 0.001044534 -0.008932830 11 1 -0.002889769 0.008252066 0.003785059 12 1 0.000774327 0.001044292 -0.008932991 13 1 0.002894650 -0.008253616 0.003782456 14 1 0.000749035 -0.001033238 -0.008951191 15 1 -0.000748542 -0.001032983 -0.008951342 16 1 -0.002893689 -0.008253985 0.003782037 ------------------------------------------------------------------- Cartesian Forces: Max 0.010224197 RMS 0.004885417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012849679 RMS 0.004346048 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03696 0.00248 0.00748 0.00942 0.01300 Eigenvalues --- 0.01492 0.02536 0.02667 0.03226 0.03330 Eigenvalues --- 0.03969 0.04138 0.04417 0.05091 0.05417 Eigenvalues --- 0.05565 0.05581 0.05660 0.05893 0.06178 Eigenvalues --- 0.07159 0.07240 0.08411 0.11009 0.11045 Eigenvalues --- 0.12235 0.13659 0.18806 0.37755 0.38005 Eigenvalues --- 0.38209 0.38333 0.38589 0.38817 0.38876 Eigenvalues --- 0.38882 0.38888 0.39101 0.40952 0.46166 Eigenvalues --- 0.46442 0.55008 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D6 D21 1 -0.56637 0.56536 0.12132 -0.12130 -0.12115 D34 D38 D5 D18 D33 1 0.12113 0.11913 -0.11912 -0.11905 0.11903 RFO step: Lambda0=2.613878138D-07 Lambda=-4.89383159D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02862524 RMS(Int)= 0.00011695 Iteration 2 RMS(Cart)= 0.00010719 RMS(Int)= 0.00003722 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61074 0.01285 0.00000 0.02211 0.02211 2.63284 R2 4.04484 0.00641 0.00000 0.09016 0.09016 4.13501 R3 2.02943 0.00943 0.00000 0.02368 0.02368 2.05310 R4 2.03003 0.00900 0.00000 0.02284 0.02284 2.05287 R5 2.61023 0.01283 0.00000 0.02260 0.02260 2.63282 R6 2.03404 0.01025 0.00000 0.02641 0.02641 2.06045 R7 4.04744 0.00655 0.00000 0.08762 0.08762 4.13506 R8 2.02942 0.00943 0.00000 0.02369 0.02369 2.05310 R9 2.02996 0.00902 0.00000 0.02291 0.02291 2.05286 R10 2.61022 0.01283 0.00000 0.02260 0.02260 2.63282 R11 2.02996 0.00902 0.00000 0.02290 0.02290 2.05286 R12 2.02941 0.00943 0.00000 0.02369 0.02369 2.05310 R13 2.61074 0.01285 0.00000 0.02210 0.02211 2.63285 R14 2.03404 0.01025 0.00000 0.02641 0.02641 2.06045 R15 2.03003 0.00900 0.00000 0.02284 0.02284 2.05287 R16 2.02943 0.00943 0.00000 0.02368 0.02368 2.05310 A1 1.80401 0.00060 0.00000 0.00497 0.00490 1.80891 A2 2.08826 -0.00013 0.00000 -0.00007 -0.00017 2.08808 A3 2.07447 -0.00010 0.00000 -0.00001 -0.00001 2.07446 A4 1.76354 0.00091 0.00000 0.01484 0.01483 1.77837 A5 1.59504 -0.00047 0.00000 -0.00959 -0.00956 1.58548 A6 2.00194 -0.00033 0.00000 -0.00565 -0.00561 1.99633 A7 2.12389 0.00037 0.00000 0.00716 0.00712 2.13101 A8 2.05013 -0.00035 0.00000 -0.00512 -0.00512 2.04501 A9 2.05012 -0.00034 0.00000 -0.00511 -0.00511 2.04501 A10 1.80357 0.00058 0.00000 0.00542 0.00535 1.80891 A11 2.08841 -0.00012 0.00000 -0.00025 -0.00036 2.08805 A12 2.07496 -0.00010 0.00000 -0.00046 -0.00045 2.07450 A13 1.76306 0.00093 0.00000 0.01531 0.01530 1.77837 A14 1.59440 -0.00048 0.00000 -0.00895 -0.00893 1.58547 A15 2.00210 -0.00033 0.00000 -0.00580 -0.00577 1.99633 A16 1.80355 0.00058 0.00000 0.00543 0.00535 1.80890 A17 1.59443 -0.00048 0.00000 -0.00896 -0.00893 1.58549 A18 1.76303 0.00093 0.00000 0.01531 0.01531 1.77834 A19 2.07494 -0.00010 0.00000 -0.00045 -0.00045 2.07449 A20 2.08843 -0.00012 0.00000 -0.00025 -0.00037 2.08806 A21 2.00211 -0.00033 0.00000 -0.00580 -0.00577 1.99633 A22 2.12389 0.00037 0.00000 0.00716 0.00712 2.13102 A23 2.05012 -0.00034 0.00000 -0.00511 -0.00511 2.04501 A24 2.05013 -0.00035 0.00000 -0.00512 -0.00512 2.04501 A25 1.80403 0.00060 0.00000 0.00496 0.00489 1.80892 A26 1.59501 -0.00047 0.00000 -0.00958 -0.00955 1.58546 A27 1.76357 0.00091 0.00000 0.01484 0.01483 1.77840 A28 2.07449 -0.00010 0.00000 -0.00002 -0.00001 2.07448 A29 2.08823 -0.00013 0.00000 -0.00007 -0.00017 2.08807 A30 2.00194 -0.00033 0.00000 -0.00565 -0.00561 1.99632 D1 1.13158 -0.00143 0.00000 -0.01496 -0.01497 1.11662 D2 -1.63834 -0.00038 0.00000 -0.00446 -0.00446 -1.64280 D3 3.07252 0.00006 0.00000 0.00698 0.00696 3.07948 D4 0.30260 0.00111 0.00000 0.01747 0.01746 0.32007 D5 -0.59924 -0.00121 0.00000 -0.00653 -0.00652 -0.60577 D6 2.91402 -0.00015 0.00000 0.00397 0.00398 2.91801 D7 -0.00013 0.00000 0.00000 0.00004 0.00004 -0.00009 D8 -2.09683 0.00014 0.00000 0.00200 0.00202 -2.09481 D9 2.17036 0.00048 0.00000 0.00819 0.00827 2.17863 D10 -2.17062 -0.00048 0.00000 -0.00811 -0.00819 -2.17881 D11 2.01587 -0.00034 0.00000 -0.00615 -0.00621 2.00966 D12 -0.00014 0.00000 0.00000 0.00004 0.00004 -0.00009 D13 2.09656 -0.00014 0.00000 -0.00192 -0.00194 2.09462 D14 -0.00014 0.00000 0.00000 0.00004 0.00004 -0.00010 D15 -2.01614 0.00034 0.00000 0.00624 0.00630 -2.00985 D16 -1.13123 0.00145 0.00000 0.01469 0.01470 -1.11653 D17 -3.07133 -0.00006 0.00000 -0.00806 -0.00803 -3.07936 D18 0.59874 0.00119 0.00000 0.00713 0.00713 0.60586 D19 1.63869 0.00039 0.00000 0.00419 0.00419 1.64289 D20 -0.30141 -0.00111 0.00000 -0.01856 -0.01854 -0.31995 D21 -2.91453 0.00014 0.00000 -0.00337 -0.00338 -2.91791 D22 -0.00013 0.00000 0.00000 0.00004 0.00004 -0.00009 D23 2.09679 -0.00015 0.00000 -0.00211 -0.00214 2.09465 D24 -2.17041 -0.00048 0.00000 -0.00827 -0.00836 -2.17877 D25 2.17015 0.00049 0.00000 0.00835 0.00844 2.17859 D26 -2.01612 0.00034 0.00000 0.00620 0.00626 -2.00986 D27 -0.00013 0.00000 0.00000 0.00004 0.00004 -0.00009 D28 -2.09706 0.00015 0.00000 0.00219 0.00222 -2.09484 D29 -0.00014 0.00000 0.00000 0.00004 0.00004 -0.00010 D30 2.01584 -0.00034 0.00000 -0.00612 -0.00618 2.00967 D31 1.13135 -0.00145 0.00000 -0.01472 -0.01473 1.11661 D32 -1.63857 -0.00039 0.00000 -0.00422 -0.00423 -1.64280 D33 -0.59863 -0.00119 0.00000 -0.00716 -0.00716 -0.60579 D34 2.91463 -0.00014 0.00000 0.00334 0.00335 2.91798 D35 3.07141 0.00006 0.00000 0.00803 0.00801 3.07942 D36 0.30149 0.00111 0.00000 0.01853 0.01851 0.32001 D37 -1.13146 0.00143 0.00000 0.01492 0.01493 -1.11653 D38 0.59935 0.00121 0.00000 0.00649 0.00649 0.60583 D39 -3.07243 -0.00006 0.00000 -0.00701 -0.00699 -3.07942 D40 1.63846 0.00038 0.00000 0.00442 0.00442 1.64288 D41 -2.91392 0.00015 0.00000 -0.00400 -0.00402 -2.91794 D42 -0.30252 -0.00111 0.00000 -0.01750 -0.01749 -0.32001 Item Value Threshold Converged? Maximum Force 0.012850 0.000450 NO RMS Force 0.004346 0.000300 NO Maximum Displacement 0.079480 0.001800 NO RMS Displacement 0.028632 0.001200 NO Predicted change in Energy=-2.516259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093999 1.219173 -0.176935 2 6 0 1.422708 0.000080 0.412035 3 6 0 1.094166 -1.219087 -0.176849 4 6 0 -1.094013 -1.219192 -0.176934 5 6 0 -1.422708 -0.000110 0.412035 6 6 0 -1.094152 1.219068 -0.176850 7 1 0 1.317883 2.145561 0.344663 8 1 0 1.608001 0.000127 1.486520 9 1 0 -1.608001 -0.000160 1.486520 10 1 0 -1.110123 1.299325 -1.260095 11 1 0 -1.318111 2.145382 0.344849 12 1 0 1.109901 1.299325 -1.260189 13 1 0 1.318090 -2.145389 0.344886 14 1 0 1.110155 -1.299373 -1.260089 15 1 0 -1.109934 -1.299373 -1.260183 16 1 0 -1.317863 -2.145568 0.344701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393241 0.000000 3 C 2.438260 1.393231 0.000000 4 C 3.276129 2.857865 2.188179 0.000000 5 C 2.857857 2.845416 2.857857 1.393229 0.000000 6 C 2.188152 2.857849 3.276177 2.438260 1.393243 7 H 1.086455 2.149097 3.412167 4.172634 3.481276 8 H 2.125406 1.090345 2.125396 3.399221 3.215543 9 H 3.399215 3.215543 3.399160 2.125395 1.090345 10 H 2.457197 3.301407 3.517771 2.741611 2.140621 11 H 2.635981 3.481224 4.172637 3.412160 2.149090 12 H 1.086332 2.140611 2.741582 3.517614 3.301359 13 H 3.412153 2.149067 1.086455 2.635978 3.481193 14 H 2.741634 2.140622 1.086329 2.457237 3.301436 15 H 3.517644 3.301388 2.457257 1.086329 2.140613 16 H 4.172609 3.481245 2.635956 1.086455 2.149074 6 7 8 9 10 6 C 0.000000 7 H 2.635960 0.000000 8 H 3.399155 2.447631 0.000000 9 H 2.125408 3.803783 3.216003 0.000000 10 H 1.086332 3.030937 4.076765 3.079033 0.000000 11 H 1.086455 2.635994 3.803638 2.447611 1.826175 12 H 2.457218 1.826177 3.079031 4.076772 2.220025 13 H 4.172612 4.290950 2.447573 3.803596 4.509794 14 H 3.517801 3.806041 3.079028 4.076787 3.418021 15 H 2.741605 4.509700 4.076794 3.079026 2.598698 16 H 3.412160 5.035966 3.803740 2.447592 3.806024 11 12 13 14 15 11 H 0.000000 12 H 3.031040 0.000000 13 H 5.035898 3.806003 0.000000 14 H 4.509838 2.598697 1.826178 0.000000 15 H 3.806021 3.417732 3.031054 2.220089 0.000000 16 H 4.290950 4.509656 2.635953 3.030952 1.826180 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 -1.094017 1.219168 0.177165 2 6 0 -1.422708 0.000071 -0.411804 3 6 0 -1.094148 -1.219091 0.177080 4 6 0 1.094031 -1.219164 0.177164 5 6 0 1.422708 -0.000076 -0.411804 6 6 0 1.094134 1.219096 0.177080 7 1 0 -1.317915 2.145554 -0.344433 8 1 0 -1.608001 0.000115 -1.486290 9 1 0 1.608001 -0.000124 -1.486290 10 1 0 1.110104 1.299354 1.260326 11 1 0 1.318079 2.145413 -0.344619 12 1 0 -1.109921 1.299320 1.260419 13 1 0 -1.318058 -2.145396 -0.344656 14 1 0 -1.110136 -1.299377 1.260319 15 1 0 1.109953 -1.299344 1.260413 16 1 0 1.317894 -2.145537 -0.344470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4484080 3.6067035 2.2980063 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6724158323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543059799 A.U. after 11 cycles Convg = 0.8999D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000294164 0.000019078 0.000248463 2 6 0.000853294 0.000005088 -0.000439088 3 6 0.000297186 -0.000024093 0.000251552 4 6 -0.000297283 -0.000024260 0.000251430 5 6 -0.000853297 0.000005648 -0.000439081 6 6 -0.000294068 0.000018916 0.000248580 7 1 0.000254242 0.000382337 0.000107776 8 1 -0.000036362 0.000000352 0.000527719 9 1 0.000036366 0.000000217 0.000527718 10 1 -0.000025227 0.000060269 -0.000400079 11 1 -0.000254400 0.000382603 0.000107232 12 1 0.000025371 0.000060912 -0.000400033 13 1 0.000255214 -0.000383685 0.000105591 14 1 0.000023098 -0.000059662 -0.000401976 15 1 -0.000023242 -0.000060298 -0.000401930 16 1 -0.000255056 -0.000383421 0.000106127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853297 RMS 0.000308055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000984474 RMS 0.000248682 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03696 0.00248 0.00748 0.00933 0.01300 Eigenvalues --- 0.01494 0.02536 0.02667 0.03229 0.03329 Eigenvalues --- 0.03969 0.04138 0.04417 0.05091 0.05416 Eigenvalues --- 0.05563 0.05565 0.05660 0.05888 0.06178 Eigenvalues --- 0.07064 0.07239 0.08236 0.11008 0.11044 Eigenvalues --- 0.12235 0.13657 0.18765 0.37755 0.37871 Eigenvalues --- 0.38209 0.38333 0.38589 0.38817 0.38827 Eigenvalues --- 0.38882 0.38888 0.38898 0.40951 0.46162 Eigenvalues --- 0.46439 0.54723 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D6 D21 1 -0.56739 0.56655 0.12135 -0.12133 -0.12118 D34 D38 D5 D18 D33 1 0.12116 0.11919 -0.11918 -0.11911 0.11910 RFO step: Lambda0=3.685607375D-11 Lambda=-5.60220972D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00517109 RMS(Int)= 0.00000730 Iteration 2 RMS(Cart)= 0.00000741 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63284 0.00052 0.00000 0.00019 0.00019 2.63304 R2 4.13501 0.00098 0.00000 0.02816 0.02816 4.16317 R3 2.05310 0.00043 0.00000 0.00107 0.00107 2.05417 R4 2.05287 0.00040 0.00000 0.00103 0.00103 2.05390 R5 2.63282 0.00052 0.00000 0.00021 0.00021 2.63304 R6 2.06045 0.00051 0.00000 0.00151 0.00151 2.06196 R7 4.13506 0.00098 0.00000 0.02815 0.02815 4.16321 R8 2.05310 0.00043 0.00000 0.00107 0.00107 2.05417 R9 2.05286 0.00041 0.00000 0.00104 0.00104 2.05390 R10 2.63282 0.00052 0.00000 0.00021 0.00021 2.63304 R11 2.05286 0.00041 0.00000 0.00104 0.00104 2.05390 R12 2.05310 0.00043 0.00000 0.00107 0.00107 2.05417 R13 2.63285 0.00052 0.00000 0.00019 0.00019 2.63304 R14 2.06045 0.00051 0.00000 0.00151 0.00151 2.06196 R15 2.05287 0.00040 0.00000 0.00103 0.00103 2.05390 R16 2.05310 0.00043 0.00000 0.00107 0.00107 2.05417 A1 1.80891 0.00009 0.00000 -0.00205 -0.00205 1.80687 A2 2.08808 -0.00003 0.00000 0.00129 0.00129 2.08937 A3 2.07446 -0.00001 0.00000 0.00117 0.00116 2.07563 A4 1.77837 0.00013 0.00000 0.00095 0.00095 1.77932 A5 1.58548 -0.00010 0.00000 -0.00475 -0.00475 1.58073 A6 1.99633 -0.00003 0.00000 0.00050 0.00050 1.99682 A7 2.13101 0.00000 0.00000 0.00261 0.00261 2.13362 A8 2.04501 -0.00002 0.00000 -0.00050 -0.00051 2.04450 A9 2.04501 -0.00002 0.00000 -0.00050 -0.00051 2.04450 A10 1.80891 0.00009 0.00000 -0.00206 -0.00205 1.80686 A11 2.08805 -0.00003 0.00000 0.00132 0.00132 2.08937 A12 2.07450 -0.00001 0.00000 0.00114 0.00113 2.07563 A13 1.77837 0.00013 0.00000 0.00096 0.00096 1.77932 A14 1.58547 -0.00010 0.00000 -0.00475 -0.00475 1.58072 A15 1.99633 -0.00003 0.00000 0.00050 0.00049 1.99683 A16 1.80890 0.00009 0.00000 -0.00205 -0.00205 1.80686 A17 1.58549 -0.00010 0.00000 -0.00477 -0.00477 1.58072 A18 1.77834 0.00013 0.00000 0.00098 0.00098 1.77932 A19 2.07449 -0.00001 0.00000 0.00116 0.00114 2.07563 A20 2.08806 -0.00003 0.00000 0.00131 0.00131 2.08937 A21 1.99633 -0.00003 0.00000 0.00050 0.00049 1.99683 A22 2.13102 0.00000 0.00000 0.00261 0.00261 2.13362 A23 2.04501 -0.00002 0.00000 -0.00050 -0.00051 2.04450 A24 2.04501 -0.00002 0.00000 -0.00050 -0.00051 2.04450 A25 1.80892 0.00009 0.00000 -0.00206 -0.00205 1.80687 A26 1.58546 -0.00010 0.00000 -0.00473 -0.00473 1.58073 A27 1.77840 0.00013 0.00000 0.00093 0.00093 1.77933 A28 2.07448 -0.00001 0.00000 0.00116 0.00115 2.07563 A29 2.08807 -0.00003 0.00000 0.00131 0.00130 2.08937 A30 1.99632 -0.00003 0.00000 0.00050 0.00050 1.99682 D1 1.11662 -0.00019 0.00000 0.00283 0.00283 1.11945 D2 -1.64280 -0.00006 0.00000 -0.00177 -0.00177 -1.64456 D3 3.07948 0.00003 0.00000 0.00320 0.00320 3.08267 D4 0.32007 0.00016 0.00000 -0.00140 -0.00140 0.31866 D5 -0.60577 -0.00012 0.00000 0.00931 0.00931 -0.59646 D6 2.91801 0.00001 0.00000 0.00471 0.00471 2.92272 D7 -0.00009 0.00000 0.00000 0.00008 0.00008 -0.00001 D8 -2.09481 0.00003 0.00000 0.00056 0.00055 -2.09426 D9 2.17863 0.00006 0.00000 0.00107 0.00106 2.17969 D10 -2.17881 -0.00006 0.00000 -0.00091 -0.00090 -2.17972 D11 2.00966 -0.00004 0.00000 -0.00043 -0.00043 2.00922 D12 -0.00009 0.00000 0.00000 0.00008 0.00008 -0.00001 D13 2.09462 -0.00003 0.00000 -0.00039 -0.00039 2.09423 D14 -0.00010 0.00000 0.00000 0.00009 0.00009 -0.00001 D15 -2.00985 0.00004 0.00000 0.00060 0.00060 -2.00925 D16 -1.11653 0.00019 0.00000 -0.00290 -0.00290 -1.11943 D17 -3.07936 -0.00003 0.00000 -0.00329 -0.00329 -3.08265 D18 0.60586 0.00012 0.00000 -0.00940 -0.00940 0.59646 D19 1.64289 0.00006 0.00000 0.00169 0.00169 1.64458 D20 -0.31995 -0.00016 0.00000 0.00131 0.00131 -0.31864 D21 -2.91791 -0.00001 0.00000 -0.00480 -0.00480 -2.92271 D22 -0.00009 0.00000 0.00000 0.00008 0.00008 -0.00001 D23 2.09465 -0.00003 0.00000 -0.00042 -0.00041 2.09423 D24 -2.17877 -0.00007 0.00000 -0.00094 -0.00094 -2.17971 D25 2.17859 0.00007 0.00000 0.00110 0.00110 2.17969 D26 -2.00986 0.00004 0.00000 0.00060 0.00061 -2.00925 D27 -0.00009 0.00000 0.00000 0.00008 0.00008 -0.00001 D28 -2.09484 0.00003 0.00000 0.00058 0.00058 -2.09426 D29 -0.00010 0.00000 0.00000 0.00009 0.00009 -0.00001 D30 2.00967 -0.00004 0.00000 -0.00044 -0.00044 2.00923 D31 1.11661 -0.00019 0.00000 0.00283 0.00283 1.11944 D32 -1.64280 -0.00006 0.00000 -0.00177 -0.00177 -1.64457 D33 -0.60579 -0.00012 0.00000 0.00934 0.00934 -0.59645 D34 2.91798 0.00001 0.00000 0.00474 0.00474 2.92272 D35 3.07942 0.00003 0.00000 0.00324 0.00324 3.08266 D36 0.32001 0.00016 0.00000 -0.00136 -0.00136 0.31865 D37 -1.11653 0.00019 0.00000 -0.00290 -0.00290 -1.11944 D38 0.60583 0.00012 0.00000 -0.00937 -0.00937 0.59647 D39 -3.07942 -0.00003 0.00000 -0.00325 -0.00325 -3.08267 D40 1.64288 0.00006 0.00000 0.00169 0.00169 1.64458 D41 -2.91794 -0.00001 0.00000 -0.00477 -0.00477 -2.92271 D42 -0.32001 -0.00016 0.00000 0.00135 0.00135 -0.31865 Item Value Threshold Converged? Maximum Force 0.000984 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.016262 0.001800 NO RMS Displacement 0.005173 0.001200 NO Predicted change in Energy=-2.807499D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101455 1.220151 -0.176696 2 6 0 1.427407 0.000075 0.412009 3 6 0 1.101611 -1.220054 -0.176673 4 6 0 -1.101466 -1.220180 -0.176685 5 6 0 -1.427407 -0.000096 0.412009 6 6 0 -1.101600 1.220026 -0.176684 7 1 0 1.326439 2.147091 0.344629 8 1 0 1.613410 0.000097 1.487182 9 1 0 -1.613410 -0.000106 1.487182 10 1 0 -1.112403 1.300273 -1.260543 11 1 0 -1.326690 2.146932 0.344654 12 1 0 1.112240 1.300386 -1.260556 13 1 0 1.326696 -2.146954 0.344679 14 1 0 1.112408 -1.300314 -1.260531 15 1 0 -1.112245 -1.300427 -1.260544 16 1 0 -1.326445 -2.147113 0.344654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393343 0.000000 3 C 2.440205 1.393343 0.000000 4 C 3.287564 2.868934 2.203078 0.000000 5 C 2.868923 2.854814 2.868933 1.393342 0.000000 6 C 2.203055 2.868922 3.287571 2.440205 1.393344 7 H 1.087021 2.150445 3.414669 4.183898 3.492652 8 H 2.125822 1.091143 2.125822 3.409997 3.225300 9 H 3.409987 3.225300 3.409989 2.125822 1.091143 10 H 2.466233 3.307352 3.525433 2.743638 2.141872 11 H 2.650776 3.492646 4.183900 3.414669 2.150444 12 H 1.086879 2.141871 2.743635 3.525411 3.307345 13 H 3.414669 2.150444 1.087021 2.650793 3.492651 14 H 2.743641 2.141875 1.086879 2.466249 3.307358 15 H 3.525409 3.307351 2.466251 1.086879 2.141874 16 H 4.183894 3.492657 2.650788 1.087021 2.150445 6 7 8 9 10 6 C 0.000000 7 H 2.650772 0.000000 8 H 3.409978 2.448951 0.000000 9 H 2.125823 3.815573 3.226819 0.000000 10 H 1.086879 3.040004 4.082952 3.080907 0.000000 11 H 1.087021 2.653128 3.815554 2.448950 1.827404 12 H 2.466237 1.827405 3.080907 4.082954 2.224643 13 H 4.183897 4.294045 2.448949 3.815559 4.517667 14 H 3.525431 3.808799 3.080909 4.082958 3.422402 15 H 2.743638 4.517648 4.082959 3.080909 2.600700 16 H 3.414670 5.047572 3.815577 2.448950 3.808798 11 12 13 14 15 11 H 0.000000 12 H 3.040019 0.000000 13 H 5.047565 3.808796 0.000000 14 H 4.517668 2.600700 1.827407 0.000000 15 H 3.808797 3.422362 3.040030 2.224653 0.000000 16 H 4.294045 4.517647 2.653140 3.040015 1.827408 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 -1.101517 1.220108 0.177011 2 6 0 -1.427407 0.000015 -0.411694 3 6 0 -1.101549 -1.220097 0.176988 4 6 0 1.101529 -1.220110 0.177000 5 6 0 1.427407 -0.000010 -0.411694 6 6 0 1.101537 1.220095 0.176999 7 1 0 -1.326549 2.147036 -0.344314 8 1 0 -1.613410 0.000027 -1.486867 9 1 0 1.613410 -0.000011 -1.486867 10 1 0 1.112336 1.300343 1.260857 11 1 0 1.326579 2.147013 -0.344339 12 1 0 -1.112307 1.300342 1.260871 13 1 0 -1.326585 -2.147009 -0.344364 14 1 0 -1.112341 -1.300358 1.260846 15 1 0 1.112312 -1.300357 1.260859 16 1 0 1.326555 -2.147032 -0.344339 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423577 3.5746278 2.2834191 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2302772390 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543091987 A.U. after 9 cycles Convg = 0.8431D-09 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085637 -0.000008127 0.000013536 2 6 0.000128429 -0.000002255 -0.000018344 3 6 0.000087830 0.000010307 0.000014769 4 6 -0.000087775 0.000010071 0.000014883 5 6 -0.000128427 -0.000001936 -0.000018346 6 6 -0.000085689 -0.000008359 0.000013419 7 1 0.000026794 -0.000019024 -0.000012345 8 1 -0.000007149 -0.000000071 -0.000009343 9 1 0.000007146 -0.000000078 -0.000009344 10 1 -0.000013111 -0.000002217 0.000012028 11 1 -0.000026747 -0.000019012 -0.000012349 12 1 0.000013139 -0.000002155 0.000012041 13 1 0.000026838 0.000019136 -0.000012652 14 1 0.000012766 0.000002319 0.000012341 15 1 -0.000012800 0.000002256 0.000012354 16 1 -0.000026879 0.000019148 -0.000012646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128429 RMS 0.000038576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000187800 RMS 0.000032930 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03696 0.00248 0.00748 0.00881 0.01300 Eigenvalues --- 0.01498 0.02536 0.02667 0.03220 0.03329 Eigenvalues --- 0.03969 0.04138 0.04417 0.05091 0.05416 Eigenvalues --- 0.05498 0.05565 0.05660 0.05885 0.06178 Eigenvalues --- 0.06841 0.07240 0.08000 0.11008 0.11044 Eigenvalues --- 0.12235 0.13657 0.18675 0.37755 0.37877 Eigenvalues --- 0.38209 0.38333 0.38589 0.38817 0.38834 Eigenvalues --- 0.38882 0.38888 0.38899 0.40951 0.46160 Eigenvalues --- 0.46438 0.54725 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D6 D21 1 -0.56711 0.56683 0.12150 -0.12148 -0.12142 D34 D18 D33 D38 D5 1 0.12140 -0.11944 0.11943 0.11932 -0.11931 RFO step: Lambda0=4.868552783D-11 Lambda=-2.08517895D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120324 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R2 4.16317 0.00019 0.00000 0.00676 0.00676 4.16993 R3 2.05417 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R4 2.05390 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R5 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R6 2.06196 -0.00001 0.00000 -0.00001 -0.00001 2.06195 R7 4.16321 0.00019 0.00000 0.00672 0.00672 4.16994 R8 2.05417 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R9 2.05390 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R10 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R11 2.05390 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R12 2.05417 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R13 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R14 2.06196 -0.00001 0.00000 -0.00001 -0.00001 2.06195 R15 2.05390 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R16 2.05417 -0.00002 0.00000 -0.00006 -0.00006 2.05411 A1 1.80687 0.00003 0.00000 -0.00053 -0.00052 1.80634 A2 2.08937 -0.00001 0.00000 0.00021 0.00021 2.08958 A3 2.07563 -0.00001 0.00000 0.00025 0.00025 2.07588 A4 1.77932 0.00002 0.00000 0.00011 0.00011 1.77943 A5 1.58073 -0.00001 0.00000 -0.00106 -0.00106 1.57967 A6 1.99682 0.00000 0.00000 0.00029 0.00029 1.99711 A7 2.13362 -0.00004 0.00000 0.00039 0.00039 2.13402 A8 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A9 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A10 1.80686 0.00003 0.00000 -0.00052 -0.00052 1.80634 A11 2.08937 -0.00001 0.00000 0.00022 0.00021 2.08958 A12 2.07563 -0.00001 0.00000 0.00025 0.00025 2.07588 A13 1.77932 0.00002 0.00000 0.00011 0.00011 1.77943 A14 1.58072 -0.00001 0.00000 -0.00105 -0.00105 1.57967 A15 1.99683 0.00000 0.00000 0.00028 0.00028 1.99711 A16 1.80686 0.00003 0.00000 -0.00052 -0.00052 1.80634 A17 1.58072 -0.00001 0.00000 -0.00106 -0.00106 1.57967 A18 1.77932 0.00002 0.00000 0.00011 0.00011 1.77943 A19 2.07563 -0.00001 0.00000 0.00025 0.00025 2.07588 A20 2.08937 -0.00001 0.00000 0.00021 0.00021 2.08958 A21 1.99683 0.00000 0.00000 0.00028 0.00028 1.99711 A22 2.13362 -0.00004 0.00000 0.00039 0.00039 2.13402 A23 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A24 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A25 1.80687 0.00003 0.00000 -0.00053 -0.00053 1.80634 A26 1.58073 -0.00001 0.00000 -0.00106 -0.00106 1.57967 A27 1.77933 0.00002 0.00000 0.00010 0.00010 1.77943 A28 2.07563 -0.00001 0.00000 0.00025 0.00025 2.07588 A29 2.08937 -0.00001 0.00000 0.00022 0.00022 2.08958 A30 1.99682 0.00000 0.00000 0.00029 0.00029 1.99711 D1 1.11945 -0.00003 0.00000 0.00088 0.00088 1.12033 D2 -1.64456 -0.00001 0.00000 -0.00076 -0.00076 -1.64533 D3 3.08267 0.00001 0.00000 0.00074 0.00074 3.08342 D4 0.31866 0.00003 0.00000 -0.00090 -0.00090 0.31776 D5 -0.59646 -0.00003 0.00000 0.00237 0.00237 -0.59409 D6 2.92272 -0.00001 0.00000 0.00073 0.00073 2.92344 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -2.09426 0.00001 0.00000 0.00013 0.00013 -2.09413 D9 2.17969 0.00000 0.00000 0.00007 0.00007 2.17977 D10 -2.17972 0.00000 0.00000 -0.00005 -0.00005 -2.17976 D11 2.00922 0.00000 0.00000 0.00007 0.00007 2.00929 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 2.09423 -0.00001 0.00000 -0.00010 -0.00010 2.09413 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 -2.00925 0.00000 0.00000 -0.00004 -0.00004 -2.00929 D16 -1.11943 0.00003 0.00000 -0.00090 -0.00090 -1.12033 D17 -3.08265 -0.00001 0.00000 -0.00077 -0.00077 -3.08342 D18 0.59646 0.00003 0.00000 -0.00237 -0.00237 0.59408 D19 1.64458 0.00001 0.00000 0.00075 0.00075 1.64533 D20 -0.31864 -0.00003 0.00000 0.00088 0.00088 -0.31776 D21 -2.92271 0.00001 0.00000 -0.00073 -0.00073 -2.92344 D22 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D23 2.09423 -0.00001 0.00000 -0.00011 -0.00011 2.09413 D24 -2.17971 0.00000 0.00000 -0.00005 -0.00005 -2.17976 D25 2.17969 0.00000 0.00000 0.00008 0.00008 2.17977 D26 -2.00925 0.00000 0.00000 -0.00004 -0.00004 -2.00929 D27 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D28 -2.09426 0.00001 0.00000 0.00013 0.00013 -2.09413 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 2.00923 0.00000 0.00000 0.00007 0.00007 2.00929 D31 1.11944 -0.00003 0.00000 0.00088 0.00088 1.12033 D32 -1.64457 -0.00001 0.00000 -0.00076 -0.00076 -1.64533 D33 -0.59645 -0.00003 0.00000 0.00237 0.00237 -0.59409 D34 2.92272 -0.00001 0.00000 0.00072 0.00072 2.92344 D35 3.08266 0.00001 0.00000 0.00076 0.00076 3.08342 D36 0.31865 0.00003 0.00000 -0.00088 -0.00088 0.31776 D37 -1.11944 0.00003 0.00000 -0.00089 -0.00089 -1.12033 D38 0.59647 0.00003 0.00000 -0.00238 -0.00238 0.59409 D39 -3.08267 -0.00001 0.00000 -0.00075 -0.00075 -3.08342 D40 1.64458 0.00001 0.00000 0.00075 0.00075 1.64533 D41 -2.92271 0.00001 0.00000 -0.00074 -0.00074 -2.92344 D42 -0.31865 -0.00003 0.00000 0.00089 0.00089 -0.31776 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003578 0.001800 NO RMS Displacement 0.001203 0.001200 NO Predicted change in Energy=-1.042565D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103244 1.220189 -0.176669 2 6 0 1.428458 0.000074 0.412103 3 6 0 1.103389 -1.220087 -0.176656 4 6 0 -1.103245 -1.220217 -0.176655 5 6 0 -1.428458 -0.000095 0.412103 6 6 0 -1.103388 1.220059 -0.176669 7 1 0 1.328330 2.147129 0.344545 8 1 0 1.614942 0.000090 1.487186 9 1 0 -1.614942 -0.000099 1.487186 10 1 0 -1.113034 1.300131 -1.260524 11 1 0 -1.328583 2.146972 0.344544 12 1 0 1.112881 1.300263 -1.260524 13 1 0 1.328586 -2.146995 0.344567 14 1 0 1.113034 -1.300171 -1.260510 15 1 0 -1.112882 -1.300303 -1.260510 16 1 0 -1.328333 -2.147151 0.344568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440276 1.393233 0.000000 4 C 3.290012 2.871458 2.206635 0.000000 5 C 2.871456 2.856916 2.871458 1.393233 0.000000 6 C 2.206632 2.871456 3.290011 2.440276 1.393233 7 H 1.086989 2.150450 3.414731 4.186075 3.494998 8 H 2.125768 1.091137 2.125768 3.412633 3.227707 9 H 3.412632 3.227707 3.412634 2.125768 1.091137 10 H 2.468404 3.308627 3.526868 2.743542 2.141907 11 H 2.654124 3.494999 4.186075 3.414731 2.150450 12 H 1.086852 2.141907 2.743542 3.526870 3.308628 13 H 3.414731 2.150450 1.086989 2.654128 3.495001 14 H 2.743542 2.141907 1.086852 2.468406 3.308628 15 H 3.526869 3.308628 2.468406 1.086852 2.141907 16 H 4.186076 3.495001 2.654128 1.086989 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654124 0.000000 8 H 3.412632 2.448990 0.000000 9 H 2.125768 3.818255 3.229885 0.000000 10 H 1.086852 3.042024 4.084345 3.080978 0.000000 11 H 1.086989 2.656913 3.818256 2.448990 1.827524 12 H 2.468404 1.827524 3.080978 4.084345 2.225915 13 H 4.186076 4.294123 2.448990 3.818259 4.518905 14 H 3.526868 3.808731 3.080978 4.084346 3.423003 15 H 2.743542 4.518905 4.084346 3.080978 2.600434 16 H 3.414731 5.049623 3.818258 2.448990 3.808731 11 12 13 14 15 11 H 0.000000 12 H 3.042023 0.000000 13 H 5.049624 3.808731 0.000000 14 H 4.518904 2.600434 1.827524 0.000000 15 H 3.808731 3.423005 3.042026 2.225916 0.000000 16 H 4.294123 4.518906 2.656919 3.042027 1.827524 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 -1.103316 1.220136 0.177014 2 6 0 -1.428458 0.000002 -0.411758 3 6 0 -1.103317 -1.220139 0.177001 4 6 0 1.103318 -1.220139 0.177000 5 6 0 1.428458 0.000003 -0.411758 6 6 0 1.103315 1.220137 0.177014 7 1 0 -1.328457 2.147063 -0.344200 8 1 0 -1.614942 0.000007 -1.486841 9 1 0 1.614942 0.000009 -1.486841 10 1 0 1.112956 1.300210 1.260869 11 1 0 1.328456 2.147064 -0.344199 12 1 0 -1.112958 1.300210 1.260869 13 1 0 -1.328459 -2.147060 -0.344222 14 1 0 -1.112957 -1.300224 1.260856 15 1 0 1.112959 -1.300224 1.260855 16 1 0 1.328460 -2.147059 -0.344223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421884 3.5671182 2.2803267 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1458384722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 7 cycles Convg = 0.6655D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004336 0.000001037 -0.000002241 2 6 0.000006647 -0.000000292 0.000007354 3 6 0.000004654 -0.000000660 -0.000002169 4 6 -0.000004639 -0.000000674 -0.000002167 5 6 -0.000006647 -0.000000277 0.000007354 6 6 -0.000004351 0.000001023 -0.000002244 7 1 -0.000000182 -0.000005960 -0.000002833 8 1 -0.000001458 -0.000000022 -0.000008380 9 1 0.000001458 -0.000000019 -0.000008380 10 1 -0.000001363 -0.000000577 0.000005513 11 1 0.000000192 -0.000005961 -0.000002826 12 1 0.000001359 -0.000000581 0.000005511 13 1 -0.000000284 0.000005922 -0.000002798 14 1 0.000001315 0.000000558 0.000005556 15 1 -0.000001311 0.000000562 0.000005554 16 1 0.000000274 0.000005922 -0.000002804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008380 RMS 0.000003950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008506 RMS 0.000002935 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03696 0.00248 0.00748 0.00885 0.01300 Eigenvalues --- 0.01498 0.02536 0.02667 0.03220 0.03329 Eigenvalues --- 0.03969 0.04138 0.04417 0.05091 0.05416 Eigenvalues --- 0.05503 0.05565 0.05660 0.05886 0.06178 Eigenvalues --- 0.06868 0.07240 0.08018 0.11008 0.11044 Eigenvalues --- 0.12235 0.13657 0.18681 0.37754 0.37867 Eigenvalues --- 0.38209 0.38333 0.38589 0.38817 0.38817 Eigenvalues --- 0.38882 0.38888 0.38892 0.40951 0.46160 Eigenvalues --- 0.46438 0.54703 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D6 D21 1 0.56697 -0.56693 -0.12153 0.12151 0.12147 D34 D18 D33 D38 D5 1 -0.12145 0.11956 -0.11954 -0.11931 0.11929 RFO step: Lambda0=4.640975104D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16993 0.00001 0.00000 0.00029 0.00029 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R7 4.16994 0.00001 0.00000 0.00029 0.00029 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 0.00000 0.00000 0.00000 0.00000 2.13402 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77943 A14 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A18 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77943 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13402 0.00000 0.00000 0.00000 0.00000 2.13402 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 D1 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D2 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D3 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D4 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D5 -0.59409 0.00000 0.00000 0.00010 0.00010 -0.59399 D6 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D9 2.17977 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D17 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D18 0.59408 0.00000 0.00000 -0.00010 -0.00010 0.59399 D19 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D20 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D21 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D24 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D25 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D26 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D31 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D32 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 -0.59409 0.00000 0.00000 0.00010 0.00010 -0.59399 D34 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D35 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D36 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D37 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D38 0.59409 0.00000 0.00000 -0.00010 -0.00010 0.59399 D39 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D40 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D41 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D42 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000147 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-2.569998D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4957 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7244 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9391 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9538 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5083 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4259 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2701 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1459 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4956 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7244 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9391 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9539 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5082 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4259 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4956 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5082 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9539 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9391 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7244 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4259 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2701 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4957 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5083 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9538 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9391 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7244 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4259 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1901 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2703 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6667 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2063 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0386 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5009 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9847 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8914 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8913 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.124 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9848 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1239 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1901 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6668 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0385 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2703 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2064 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.501 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9848 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8913 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8914 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1239 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9847 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.124 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1901 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2704 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0386 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.501 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6668 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2064 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1901 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0386 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6668 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2703 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.501 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2063 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103244 1.220189 -0.176669 2 6 0 1.428458 0.000074 0.412103 3 6 0 1.103389 -1.220087 -0.176656 4 6 0 -1.103245 -1.220217 -0.176655 5 6 0 -1.428458 -0.000095 0.412103 6 6 0 -1.103388 1.220059 -0.176669 7 1 0 1.328330 2.147129 0.344545 8 1 0 1.614942 0.000090 1.487186 9 1 0 -1.614942 -0.000099 1.487186 10 1 0 -1.113034 1.300131 -1.260524 11 1 0 -1.328583 2.146972 0.344544 12 1 0 1.112881 1.300263 -1.260524 13 1 0 1.328586 -2.146995 0.344567 14 1 0 1.113034 -1.300171 -1.260510 15 1 0 -1.112882 -1.300303 -1.260510 16 1 0 -1.328333 -2.147151 0.344568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440276 1.393233 0.000000 4 C 3.290012 2.871458 2.206635 0.000000 5 C 2.871456 2.856916 2.871458 1.393233 0.000000 6 C 2.206632 2.871456 3.290011 2.440276 1.393233 7 H 1.086989 2.150450 3.414731 4.186075 3.494998 8 H 2.125768 1.091137 2.125768 3.412633 3.227707 9 H 3.412632 3.227707 3.412634 2.125768 1.091137 10 H 2.468404 3.308627 3.526868 2.743542 2.141907 11 H 2.654124 3.494999 4.186075 3.414731 2.150450 12 H 1.086852 2.141907 2.743542 3.526870 3.308628 13 H 3.414731 2.150450 1.086989 2.654128 3.495001 14 H 2.743542 2.141907 1.086852 2.468406 3.308628 15 H 3.526869 3.308628 2.468406 1.086852 2.141907 16 H 4.186076 3.495001 2.654128 1.086989 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654124 0.000000 8 H 3.412632 2.448990 0.000000 9 H 2.125768 3.818255 3.229885 0.000000 10 H 1.086852 3.042024 4.084345 3.080978 0.000000 11 H 1.086989 2.656913 3.818256 2.448990 1.827524 12 H 2.468404 1.827524 3.080978 4.084345 2.225915 13 H 4.186076 4.294123 2.448990 3.818259 4.518905 14 H 3.526868 3.808731 3.080978 4.084346 3.423003 15 H 2.743542 4.518905 4.084346 3.080978 2.600434 16 H 3.414731 5.049623 3.818258 2.448990 3.808731 11 12 13 14 15 11 H 0.000000 12 H 3.042023 0.000000 13 H 5.049624 3.808731 0.000000 14 H 4.518904 2.600434 1.827524 0.000000 15 H 3.808731 3.423005 3.042026 2.225916 0.000000 16 H 4.294123 4.518906 2.656919 3.042027 1.827524 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 -1.103316 1.220136 0.177014 2 6 0 -1.428458 0.000002 -0.411758 3 6 0 -1.103317 -1.220139 0.177001 4 6 0 1.103318 -1.220139 0.177000 5 6 0 1.428458 0.000003 -0.411758 6 6 0 1.103315 1.220137 0.177014 7 1 0 -1.328457 2.147063 -0.344200 8 1 0 -1.614942 0.000007 -1.486841 9 1 0 1.614942 0.000009 -1.486841 10 1 0 1.112956 1.300210 1.260869 11 1 0 1.328456 2.147064 -0.344199 12 1 0 -1.112958 1.300210 1.260869 13 1 0 -1.328459 -2.147060 -0.344222 14 1 0 -1.112957 -1.300224 1.260856 15 1 0 1.112959 -1.300224 1.260855 16 1 0 1.328460 -2.147059 -0.344223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421884 3.5671182 2.2803267 ********************************************************************** 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 -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06409 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50913 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11765 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092616 0.566544 -0.042818 -0.021191 -0.023315 0.107709 2 C 0.566544 4.723794 0.566544 -0.023315 -0.041569 -0.023315 3 C -0.042818 0.566544 5.092617 0.107709 -0.023315 -0.021190 4 C -0.021191 -0.023315 0.107709 5.092617 0.566544 -0.042818 5 C -0.023315 -0.041569 -0.023315 0.566544 4.723794 0.566544 6 C 0.107709 -0.023315 -0.021190 -0.042818 0.566544 5.092616 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013111 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013111 13 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001183 15 H 0.001182 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013111 -0.007183 0.370465 2 C -0.025869 0.377111 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001183 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001182 5 C 0.000374 -0.001128 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007183 0.000339 -0.054237 0.370465 0.364835 -0.013111 7 H 0.567530 -0.007039 0.000054 0.000861 -0.001471 -0.041537 8 H -0.007039 0.617640 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617640 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575632 -0.041537 -0.003861 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567530 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575632 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001182 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000374 3 C 0.364835 0.370465 -0.013111 -0.007183 4 C -0.007183 -0.013111 0.370465 0.364835 5 C 0.000374 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001183 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567530 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575631 -0.003860 0.000861 15 H 0.000861 -0.003860 0.575631 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567530 Mulliken atomic charges: 1 1 C -0.338318 2 C -0.020187 3 C -0.338319 4 C -0.338319 5 C -0.020187 6 C -0.338318 7 H 0.144298 8 H 0.117059 9 H 0.117059 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145585 15 H 0.145585 16 H 0.144298 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048436 2 C 0.096872 3 C -0.048437 4 C -0.048437 5 C 0.096872 6 C -0.048436 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.5381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2143 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5297 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1351 YYYY= -319.1244 ZZZZ= -94.8291 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0006 ZZZX= 0.0000 ZZZY= -0.0006 XXYY= -119.4766 XXZZ= -79.0153 YYZZ= -70.2661 XXYZ= -0.0002 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251458384722D+02 E-N=-9.924390665094D+02 KE= 2.321693649319D+02 1|1|UNPC-CHWS-LAP72|FTS|RB3LYP|6-31G(d)|C6H10|SMW110|29-Oct-2012|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity||CHEX BOAT QST2 6-31Gd||0,1|C,1.1032440584,1.220188894,-0.1766687439|C,1.4284581907,0. 0000735043,0.4121033773|C,1.1033891893,-1.2200868734,-0.1766561406|C,- 1.1032454592,-1.2202171668,-0.1766554117|C,-1.4284581903,-0.0000947809 ,0.4121034617|C,-1.1033878545,1.2200585991,-0.1766693438|H,1.328329523 1,2.1471288171,0.3445450637|H,1.6149424029,0.000090181,1.48718631|H,-1 .6149423473,-0.0000994992,1.487186404|H,-1.1130336432,1.3001311018,-1. 2605244166|H,-1.328583014,2.1469723403,0.3445436359|H,1.1128808549,1.3 002633896,-1.260523743|H,1.3285863382,-2.1469946556,0.3445666405|H,1.1 1303422,-1.3001708737,-1.2605104769|H,-1.1128816182,-1.3003031543,-1.2 605096734|H,-1.3283328608,-2.1471511332,0.3445682168||Version=EM64W-G0 9RevC.01|State=1-A|HF=-234.5430931|RMSD=6.655e-009|RMSF=3.950e-006|Dip ole=0.,0.000003,-0.0241247|Quadrupole=-3.417142,1.7245304,1.6926117,-0 .0003037,0.0000001,0.0000006|PG=C01 [X(C6H10)]||@ IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 8 minutes 1.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 13:28:11 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\smw110\Desktop\Module_3\2g_chex_boat_qst2_631Gd_2ts.chk --------------------- CHEX BOAT QST2 6-31Gd --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1032440584,1.220188894,-0.1766687439 C,0,1.4284581907,0.0000735043,0.4121033773 C,0,1.1033891893,-1.2200868734,-0.1766561406 C,0,-1.1032454592,-1.2202171668,-0.1766554117 C,0,-1.4284581903,-0.0000947809,0.4121034617 C,0,-1.1033878545,1.2200585991,-0.1766693438 H,0,1.3283295231,2.1471288171,0.3445450637 H,0,1.6149424029,0.000090181,1.48718631 H,0,-1.6149423473,-0.0000994992,1.487186404 H,0,-1.1130336432,1.3001311018,-1.2605244166 H,0,-1.328583014,2.1469723403,0.3445436359 H,0,1.1128808549,1.3002633896,-1.260523743 H,0,1.3285863382,-2.1469946556,0.3445666405 H,0,1.11303422,-1.3001708737,-1.2605104769 H,0,-1.1128816182,-1.3003031543,-1.2605096734 H,0,-1.3283328608,-2.1471511332,0.3445682168 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2066 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2066 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4957 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7244 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9391 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9538 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5083 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4259 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2701 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1459 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1459 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4956 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7244 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9391 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9539 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5082 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4259 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4956 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5082 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9539 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9391 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7244 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4259 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2701 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1459 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1459 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4957 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5083 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9538 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9391 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7244 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4259 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1901 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2703 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6667 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2063 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0386 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5009 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9847 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8914 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8913 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.124 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9848 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1239 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.1901 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6668 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.0385 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.2703 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.2064 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.501 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9848 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.8913 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.8914 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.1239 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9847 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.124 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.1901 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.2704 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.0386 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.501 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6668 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.2064 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1901 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.0386 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6668 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.2703 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.501 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.2063 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103244 1.220189 -0.176669 2 6 0 1.428458 0.000074 0.412103 3 6 0 1.103389 -1.220087 -0.176656 4 6 0 -1.103245 -1.220217 -0.176655 5 6 0 -1.428458 -0.000095 0.412103 6 6 0 -1.103388 1.220059 -0.176669 7 1 0 1.328330 2.147129 0.344545 8 1 0 1.614942 0.000090 1.487186 9 1 0 -1.614942 -0.000099 1.487186 10 1 0 -1.113034 1.300131 -1.260524 11 1 0 -1.328583 2.146972 0.344544 12 1 0 1.112881 1.300263 -1.260524 13 1 0 1.328586 -2.146995 0.344567 14 1 0 1.113034 -1.300171 -1.260510 15 1 0 -1.112882 -1.300303 -1.260510 16 1 0 -1.328333 -2.147151 0.344568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440276 1.393233 0.000000 4 C 3.290012 2.871458 2.206635 0.000000 5 C 2.871456 2.856916 2.871458 1.393233 0.000000 6 C 2.206632 2.871456 3.290011 2.440276 1.393233 7 H 1.086989 2.150450 3.414731 4.186075 3.494998 8 H 2.125768 1.091137 2.125768 3.412633 3.227707 9 H 3.412632 3.227707 3.412634 2.125768 1.091137 10 H 2.468404 3.308627 3.526868 2.743542 2.141907 11 H 2.654124 3.494999 4.186075 3.414731 2.150450 12 H 1.086852 2.141907 2.743542 3.526870 3.308628 13 H 3.414731 2.150450 1.086989 2.654128 3.495001 14 H 2.743542 2.141907 1.086852 2.468406 3.308628 15 H 3.526869 3.308628 2.468406 1.086852 2.141907 16 H 4.186076 3.495001 2.654128 1.086989 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654124 0.000000 8 H 3.412632 2.448990 0.000000 9 H 2.125768 3.818255 3.229885 0.000000 10 H 1.086852 3.042024 4.084345 3.080978 0.000000 11 H 1.086989 2.656913 3.818256 2.448990 1.827524 12 H 2.468404 1.827524 3.080978 4.084345 2.225915 13 H 4.186076 4.294123 2.448990 3.818259 4.518905 14 H 3.526868 3.808731 3.080978 4.084346 3.423003 15 H 2.743542 4.518905 4.084346 3.080978 2.600434 16 H 3.414731 5.049623 3.818258 2.448990 3.808731 11 12 13 14 15 11 H 0.000000 12 H 3.042023 0.000000 13 H 5.049624 3.808731 0.000000 14 H 4.518904 2.600434 1.827524 0.000000 15 H 3.808731 3.423005 3.042026 2.225916 0.000000 16 H 4.294123 4.518906 2.656919 3.042027 1.827524 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 -1.103316 1.220136 0.177014 2 6 0 -1.428458 0.000002 -0.411758 3 6 0 -1.103317 -1.220139 0.177001 4 6 0 1.103318 -1.220139 0.177000 5 6 0 1.428458 0.000003 -0.411758 6 6 0 1.103315 1.220137 0.177014 7 1 0 -1.328457 2.147063 -0.344200 8 1 0 -1.614942 0.000007 -1.486841 9 1 0 1.614942 0.000009 -1.486841 10 1 0 1.112956 1.300210 1.260869 11 1 0 1.328456 2.147064 -0.344199 12 1 0 -1.112958 1.300210 1.260869 13 1 0 -1.328459 -2.147060 -0.344222 14 1 0 -1.112957 -1.300224 1.260856 15 1 0 1.112959 -1.300224 1.260855 16 1 0 1.328460 -2.147059 -0.344223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421884 3.5671182 2.2803267 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1458384722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\smw110\Desktop\Module_3\2g_chex_boat_qst2_631Gd_2ts.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 1 cycles Convg = 0.9474D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.40D+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= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.28D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.17D-08. Inverted reduced A of dimension 265 with in-core refinement. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06409 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50913 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11765 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092618 0.566544 -0.042818 -0.021191 -0.023315 0.107709 2 C 0.566544 4.723795 0.566544 -0.023315 -0.041569 -0.023315 3 C -0.042818 0.566544 5.092615 0.107709 -0.023315 -0.021190 4 C -0.021191 -0.023315 0.107709 5.092615 0.566544 -0.042818 5 C -0.023315 -0.041569 -0.023315 0.566544 4.723795 0.566544 6 C 0.107709 -0.023315 -0.021190 -0.042818 0.566544 5.092618 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013111 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013111 13 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001183 15 H 0.001182 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013111 -0.007183 0.370465 2 C -0.025869 0.377111 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001183 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001182 5 C 0.000374 -0.001128 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007183 0.000339 -0.054237 0.370465 0.364835 -0.013111 7 H 0.567530 -0.007039 0.000054 0.000861 -0.001471 -0.041537 8 H -0.007039 0.617640 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617640 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575631 -0.041537 -0.003861 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567530 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575631 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001182 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000374 3 C 0.364835 0.370465 -0.013111 -0.007183 4 C -0.007183 -0.013111 0.370465 0.364835 5 C 0.000374 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001183 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567530 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575632 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575632 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567530 Mulliken atomic charges: 1 1 C -0.338320 2 C -0.020187 3 C -0.338318 4 C -0.338318 5 C -0.020187 6 C -0.338320 7 H 0.144298 8 H 0.117059 9 H 0.117059 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145584 15 H 0.145584 16 H 0.144298 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096872 3 C -0.048436 4 C -0.048436 5 C 0.096872 6 C -0.048437 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081456 2 C -0.122098 3 C 0.081458 4 C 0.081458 5 C -0.122098 6 C 0.081456 7 H -0.008568 8 H 0.004152 9 H 0.004152 10 H -0.013915 11 H -0.008568 12 H -0.013915 13 H -0.008569 14 H -0.013915 15 H -0.013915 16 H -0.008569 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058973 2 C -0.117946 3 C 0.058974 4 C 0.058974 5 C -0.117946 6 C 0.058973 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.5381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2143 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5297 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1351 YYYY= -319.1244 ZZZZ= -94.8291 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0006 ZZZX= 0.0000 ZZZY= -0.0006 XXYY= -119.4766 XXZZ= -79.0153 YYZZ= -70.2661 XXYZ= -0.0002 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251458384722D+02 E-N=-9.924390656291D+02 KE= 2.321693646824D+02 Exact polarizability: 72.802 0.000 80.965 0.000 0.000 55.245 Approx polarizability: 124.886 0.000 140.154 0.000 0.000 81.667 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 --- -530.3629 -8.3995 0.0004 0.0007 0.0008 15.4646 Low frequencies --- 17.6156 135.6115 261.6996 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -530.3629 135.5557 261.6996 Red. masses -- 9.1577 2.2437 6.7701 Frc consts -- 1.5177 0.0243 0.2732 IR Inten -- 0.3356 0.0000 0.2875 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 0.01 0.01 -0.04 0.16 0.35 -0.01 -0.01 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.14 0.00 0.03 3 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 0.35 0.01 -0.01 4 6 0.43 0.03 -0.01 -0.01 0.04 0.16 -0.35 0.01 -0.01 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 -0.14 0.00 0.03 6 6 -0.43 0.03 0.01 0.01 0.04 -0.16 -0.35 -0.01 -0.01 7 1 0.20 -0.01 0.02 -0.04 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.02 0.00 0.00 0.19 0.00 0.20 0.00 0.01 9 1 0.00 -0.02 0.00 0.00 -0.19 0.00 -0.20 0.00 0.01 10 1 0.15 0.03 0.02 0.11 0.22 -0.17 -0.14 0.02 -0.01 11 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.15 0.03 0.02 0.11 -0.22 0.17 0.14 0.02 -0.01 13 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 0.28 0.02 -0.01 14 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 0.14 -0.02 -0.01 15 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 -0.14 -0.02 -0.01 16 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 339.3047 384.8883 401.5913 Red. masses -- 4.4914 2.0935 1.7250 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2893 1.9968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.05 -0.07 0.00 0.09 -0.01 0.09 -0.03 2 6 0.00 0.13 0.00 0.15 0.00 -0.01 0.03 0.00 0.12 3 6 0.21 0.16 -0.05 -0.07 0.00 0.09 -0.01 -0.09 -0.03 4 6 0.21 -0.16 0.05 -0.07 0.00 -0.09 -0.01 0.09 0.03 5 6 0.00 -0.13 0.00 0.15 0.00 0.01 0.03 0.00 -0.12 6 6 -0.21 -0.16 -0.05 -0.07 0.00 -0.09 -0.01 -0.09 0.03 7 1 -0.24 0.15 0.04 -0.02 0.00 0.08 0.02 -0.04 -0.28 8 1 0.00 0.17 0.00 0.53 0.00 -0.08 0.11 0.00 0.10 9 1 0.00 -0.17 0.00 0.53 0.00 0.08 0.11 0.00 -0.10 10 1 -0.21 -0.16 -0.05 -0.25 0.05 -0.09 -0.08 -0.37 0.05 11 1 -0.24 -0.15 -0.04 -0.02 0.00 -0.08 0.02 0.04 0.28 12 1 -0.21 0.16 0.05 -0.25 -0.05 0.09 -0.08 0.37 -0.05 13 1 0.24 0.15 -0.04 -0.02 0.00 0.08 0.02 0.04 -0.28 14 1 0.21 0.16 -0.05 -0.25 0.05 0.09 -0.08 -0.37 -0.05 15 1 0.21 -0.16 0.05 -0.25 -0.05 -0.09 -0.08 0.37 0.05 16 1 0.24 -0.15 0.04 -0.02 0.00 -0.08 0.02 -0.04 0.28 7 8 9 A A A Frequencies -- 403.9635 437.1304 747.4720 Red. masses -- 2.0927 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1505 0.0655 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.05 -0.03 0.09 -0.02 0.00 0.03 -0.01 2 6 0.16 0.00 -0.12 0.11 0.00 0.08 0.13 0.00 0.00 3 6 -0.04 0.04 0.05 -0.03 -0.09 -0.02 0.00 -0.03 -0.01 4 6 0.04 0.04 0.05 0.03 -0.09 -0.02 0.00 -0.03 -0.01 5 6 -0.16 0.00 -0.12 -0.11 0.00 0.08 -0.13 0.00 0.00 6 6 0.04 -0.04 0.05 0.03 0.09 -0.02 0.00 0.03 -0.01 7 1 0.07 0.02 0.12 0.01 -0.03 -0.25 -0.38 0.02 0.13 8 1 0.49 0.00 -0.17 0.30 0.00 0.05 -0.23 0.00 0.06 9 1 -0.49 0.00 -0.17 -0.30 0.00 0.05 0.23 0.00 0.06 10 1 0.17 -0.19 0.06 0.11 0.32 -0.04 -0.22 -0.08 -0.01 11 1 -0.07 0.02 0.12 -0.01 -0.03 -0.25 0.38 0.02 0.13 12 1 -0.17 -0.19 0.06 -0.11 0.32 -0.04 0.22 -0.08 -0.01 13 1 0.07 -0.02 0.12 0.01 0.03 -0.25 -0.38 -0.02 0.13 14 1 -0.17 0.19 0.06 -0.11 -0.32 -0.04 0.22 0.08 -0.01 15 1 0.17 0.19 0.06 0.11 -0.32 -0.04 -0.22 0.08 -0.01 16 1 -0.07 -0.02 0.12 -0.01 0.03 -0.25 0.38 -0.02 0.13 10 11 12 A A A Frequencies -- 769.4253 783.1764 831.6873 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6898 1.6998 23.3344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 2 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 4 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 5 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 7 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 8 1 -0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02 11 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 12 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 13 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 14 1 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 15 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 16 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 13 14 15 A A A Frequencies -- 864.9009 960.6721 981.9010 Red. masses -- 1.1888 1.0636 1.2357 Frc consts -- 0.5239 0.5783 0.7019 IR Inten -- 0.0000 0.0000 2.4285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.06 0.01 -0.01 0.03 -0.04 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 -0.01 3 6 0.00 0.02 0.06 -0.01 -0.01 -0.03 -0.04 0.02 0.01 4 6 0.00 -0.02 -0.06 -0.01 0.01 0.03 0.04 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 -0.01 6 6 0.00 -0.02 0.06 0.01 0.01 -0.03 0.04 -0.02 0.01 7 1 -0.30 0.08 0.17 -0.20 -0.17 -0.16 0.35 0.02 -0.07 8 1 0.00 -0.11 0.00 0.00 0.22 0.00 -0.27 0.00 0.06 9 1 0.00 0.11 0.00 0.00 -0.22 0.00 0.27 0.00 0.06 10 1 0.29 0.16 0.04 0.22 -0.28 -0.01 -0.28 0.02 0.00 11 1 -0.30 -0.08 -0.17 -0.20 0.17 0.16 -0.35 0.02 -0.07 12 1 0.29 -0.16 -0.04 0.22 0.28 0.01 0.28 0.02 0.00 13 1 0.30 0.08 -0.17 0.20 -0.17 0.16 0.35 -0.02 -0.07 14 1 -0.29 -0.16 0.04 -0.22 0.28 -0.01 0.28 -0.02 0.00 15 1 -0.29 0.16 -0.04 -0.22 -0.28 0.01 -0.28 -0.02 0.00 16 1 0.30 -0.08 0.17 0.20 0.17 -0.16 -0.35 -0.02 -0.07 16 17 18 A A A Frequencies -- 989.4007 1013.0477 1020.1688 Red. masses -- 1.0830 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2427 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 0.07 -0.04 -0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 -0.01 0.00 3 6 -0.01 -0.02 -0.03 0.07 0.04 -0.01 0.07 -0.01 0.00 4 6 0.01 -0.02 -0.03 0.07 -0.04 0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 0.01 0.00 6 6 -0.01 -0.02 0.03 0.07 0.04 0.01 -0.07 0.01 0.00 7 1 -0.16 -0.17 -0.16 -0.37 -0.15 -0.03 0.33 0.07 -0.03 8 1 0.00 0.27 0.00 0.20 0.00 -0.01 0.00 -0.01 0.00 9 1 0.00 0.27 0.00 0.20 0.00 0.01 0.00 0.01 0.00 10 1 -0.24 0.27 0.01 -0.25 0.01 0.01 0.36 -0.01 0.01 11 1 0.16 -0.17 -0.16 -0.37 0.15 0.03 0.33 -0.07 0.03 12 1 0.24 0.27 0.01 -0.25 -0.01 -0.01 0.36 0.01 -0.01 13 1 0.16 -0.17 0.16 -0.37 0.15 -0.03 -0.33 0.07 0.03 14 1 -0.24 0.27 -0.01 -0.25 0.01 -0.01 -0.36 0.01 0.01 15 1 0.24 0.27 -0.01 -0.25 -0.01 0.01 -0.36 -0.01 -0.01 16 1 -0.16 -0.17 0.16 -0.37 -0.15 0.03 -0.33 -0.07 -0.03 19 20 21 A A A Frequencies -- 1037.4137 1040.7507 1080.0369 Red. masses -- 1.4364 1.4135 1.3459 Frc consts -- 0.9108 0.9021 0.9250 IR Inten -- 0.1735 42.6369 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.02 0.01 0.08 -0.03 -0.01 -0.08 -0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 0.01 -0.03 0.00 0.05 3 6 -0.01 -0.09 -0.02 0.01 -0.08 -0.03 -0.01 0.08 -0.01 4 6 0.01 -0.09 -0.02 0.01 0.08 0.03 0.01 0.08 -0.01 5 6 0.05 0.00 0.00 -0.06 0.00 -0.01 0.03 0.00 0.05 6 6 0.01 0.09 -0.02 0.01 -0.08 0.03 0.01 -0.08 -0.01 7 1 0.11 0.25 0.21 -0.13 0.18 0.20 -0.13 -0.16 -0.10 8 1 0.34 0.00 -0.07 0.45 0.00 -0.09 0.43 0.00 -0.03 9 1 -0.34 0.00 -0.07 0.45 0.00 0.09 -0.43 0.00 -0.03 10 1 -0.24 -0.08 0.00 0.20 0.07 0.01 -0.31 0.03 -0.03 11 1 -0.11 0.25 0.21 -0.13 -0.18 -0.20 0.13 -0.16 -0.10 12 1 0.24 -0.08 0.00 0.20 -0.07 -0.01 0.31 0.03 -0.03 13 1 0.11 -0.25 0.21 -0.13 -0.18 0.20 -0.13 0.16 -0.10 14 1 0.24 0.08 0.00 0.20 0.07 -0.01 0.31 -0.03 -0.03 15 1 -0.24 0.08 0.00 0.20 -0.07 0.01 -0.31 -0.03 -0.03 16 1 -0.11 -0.25 0.21 -0.13 0.18 -0.20 0.13 0.16 -0.10 22 23 24 A A A Frequencies -- 1081.2985 1284.8453 1286.6865 Red. masses -- 1.3312 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2339 0.8670 0.2277 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 -0.05 -0.03 -0.04 -0.09 2 6 0.00 0.00 -0.01 0.00 0.09 0.00 0.05 0.00 0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 -0.03 0.04 -0.09 4 6 0.04 0.08 0.00 0.01 -0.04 0.05 -0.03 -0.04 0.09 5 6 0.00 0.00 0.01 0.00 0.09 0.00 0.05 0.00 -0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 -0.03 0.04 0.09 7 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 0.12 0.02 -0.02 8 1 -0.28 0.00 0.03 0.00 0.56 0.00 0.06 0.00 0.18 9 1 -0.28 0.00 -0.03 0.00 0.56 0.00 0.06 0.00 -0.18 10 1 -0.37 0.09 -0.02 0.18 -0.21 -0.04 -0.04 0.43 0.07 11 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 0.12 -0.02 0.02 12 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 -0.04 -0.43 -0.07 13 1 0.06 -0.18 0.16 0.06 -0.07 0.06 0.12 -0.02 -0.02 14 1 -0.37 0.09 0.02 0.18 -0.21 0.04 -0.04 0.43 -0.07 15 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 -0.04 -0.43 0.07 16 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 0.12 0.02 0.02 25 26 27 A A A Frequencies -- 1293.9511 1305.2585 1447.7162 Red. masses -- 2.0195 1.2586 1.3209 Frc consts -- 1.9922 1.2634 1.6311 IR Inten -- 0.5667 0.0000 4.0004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.09 -0.02 -0.04 -0.05 0.01 -0.01 0.03 2 6 0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 -0.02 0.02 -0.09 0.02 -0.04 0.05 -0.01 -0.01 -0.03 4 6 0.02 0.02 -0.09 0.02 0.04 -0.05 0.01 -0.01 -0.03 5 6 -0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.02 -0.02 -0.09 -0.02 0.04 0.05 -0.01 -0.01 0.03 7 1 0.09 0.04 0.01 0.01 -0.03 -0.05 -0.06 -0.20 -0.27 8 1 0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 0.16 -0.41 -0.06 -0.04 0.19 0.05 -0.02 -0.20 0.03 11 1 -0.09 0.04 0.01 0.01 0.03 0.05 0.06 -0.20 -0.27 12 1 -0.16 -0.41 -0.06 -0.04 -0.19 -0.05 0.02 -0.20 0.03 13 1 0.09 -0.04 0.01 -0.01 -0.03 0.05 0.06 -0.20 0.27 14 1 -0.16 0.41 -0.06 0.04 -0.19 0.05 -0.02 -0.20 -0.03 15 1 0.16 0.41 -0.06 0.04 0.19 -0.05 0.02 -0.20 -0.03 16 1 -0.09 -0.04 0.01 -0.01 0.03 -0.05 -0.06 -0.20 0.27 28 29 30 A A A Frequencies -- 1460.1356 1542.4920 1556.7186 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3410 5.4703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.01 -0.07 -0.04 -0.01 -0.06 -0.04 2 6 0.00 0.08 0.00 0.02 0.00 0.04 0.02 0.00 0.03 3 6 0.01 0.01 -0.02 -0.01 0.07 -0.04 -0.01 0.06 -0.04 4 6 0.01 -0.01 0.02 -0.01 -0.07 0.04 0.01 0.06 -0.04 5 6 0.00 -0.08 0.00 0.02 0.00 -0.04 -0.02 0.00 0.03 6 6 -0.01 -0.01 -0.02 -0.01 0.07 0.04 0.01 -0.06 -0.04 7 1 -0.03 -0.19 -0.31 0.03 0.16 0.34 0.02 0.16 0.33 8 1 0.00 -0.24 0.00 0.00 0.00 0.05 0.00 0.00 0.04 9 1 0.00 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 10 1 0.05 0.28 -0.03 -0.05 -0.31 0.07 0.07 0.31 -0.06 11 1 -0.03 0.19 0.31 0.03 -0.16 -0.34 -0.02 0.16 0.33 12 1 0.05 -0.28 0.03 -0.05 0.31 -0.07 -0.07 0.31 -0.06 13 1 0.03 -0.19 0.31 0.03 -0.16 0.34 0.02 -0.16 0.33 14 1 -0.05 -0.28 -0.03 -0.05 -0.31 -0.07 -0.07 -0.31 -0.06 15 1 -0.05 0.28 0.03 -0.05 0.31 0.07 0.07 -0.31 -0.06 16 1 0.03 0.19 -0.31 0.03 0.16 -0.34 -0.02 -0.16 0.33 31 32 33 A A A Frequencies -- 1575.2133 1639.2720 3134.9678 Red. masses -- 1.8792 3.4706 1.0843 Frc consts -- 2.7473 5.4949 6.2788 IR Inten -- 0.2023 0.0000 8.5654 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.03 0.02 0.14 0.04 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.01 0.00 0.06 3 6 -0.01 -0.09 0.03 -0.02 0.14 -0.04 0.00 -0.01 0.00 4 6 0.01 -0.09 0.03 -0.02 -0.14 0.04 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 0.01 0.00 -0.06 6 6 -0.01 -0.09 -0.03 0.02 -0.14 -0.04 0.00 -0.01 0.00 7 1 -0.05 0.05 0.26 0.01 0.01 -0.20 0.02 -0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 -0.12 0.00 0.67 10 1 0.09 0.33 -0.06 0.02 0.29 -0.09 0.00 0.00 0.03 11 1 0.05 0.05 0.26 0.01 -0.01 0.20 0.02 0.10 -0.06 12 1 -0.09 0.33 -0.06 0.02 -0.29 0.09 0.00 0.00 -0.03 13 1 0.05 0.05 -0.26 -0.01 0.01 0.20 0.02 0.10 0.06 14 1 0.09 0.33 0.06 -0.02 -0.29 -0.09 0.00 0.00 -0.03 15 1 -0.09 0.33 0.06 -0.02 0.29 0.09 0.00 0.00 0.03 16 1 -0.05 0.05 -0.26 -0.01 -0.01 -0.20 0.02 -0.10 -0.06 34 35 36 A A A Frequencies -- 3138.1728 3147.7951 3151.7701 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2990 6.1780 6.2128 IR Inten -- 33.3442 0.0000 10.7347 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 2 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 4 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 5 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 7 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15 8 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 9 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 10 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 11 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15 12 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39 13 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 14 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 15 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 16 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15 37 38 39 A A A Frequencies -- 3157.2679 3162.8982 3226.1205 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2456 6.8469 IR Inten -- 31.5546 5.2528 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.07 0.29 -0.17 0.06 -0.28 0.17 -0.08 0.33 -0.19 8 1 0.00 0.00 0.00 0.02 0.00 0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 10 1 0.00 0.02 0.37 0.01 -0.02 -0.36 0.00 0.03 0.31 11 1 0.07 0.29 -0.17 -0.06 -0.28 0.17 -0.08 -0.33 0.19 12 1 0.00 0.02 0.37 -0.01 -0.02 -0.36 0.00 -0.03 -0.31 13 1 0.07 0.29 0.17 0.06 0.28 0.17 0.08 0.33 0.19 14 1 0.00 0.02 -0.37 -0.01 0.02 -0.36 0.00 -0.03 0.31 15 1 0.00 0.02 -0.37 0.01 0.02 -0.36 0.00 0.03 -0.31 16 1 -0.07 0.29 0.17 -0.06 0.28 0.17 0.08 -0.33 -0.19 40 41 42 A A A Frequencies -- 3227.2151 3237.4349 3241.2097 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8457 6.8843 6.8972 IR Inten -- 1.2066 14.5820 48.4617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.07 0.30 -0.17 8 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 9 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 10 1 0.00 -0.03 -0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.07 0.30 -0.17 12 1 0.00 0.03 0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.07 -0.30 -0.17 14 1 0.00 -0.03 0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.07 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.27300 505.93816 791.43977 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17119 0.10944 Rotational constants (GHZ): 4.44219 3.56712 2.28033 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.2 (Joules/Mol) 88.32270 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.03 376.53 488.18 553.77 577.80 (Kelvin) 581.21 628.93 1075.44 1107.03 1126.81 1196.61 1244.40 1382.19 1412.73 1423.53 1457.55 1467.79 1492.61 1497.41 1553.93 1555.75 1848.60 1851.25 1861.70 1877.97 2082.94 2100.81 2219.30 2239.77 2266.38 2358.54 4510.51 4515.13 4528.97 4534.69 4542.60 4550.70 4641.66 4643.24 4657.94 4663.37 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111341 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431752 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 77.217 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.557 11.498 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.611754D-51 -51.213423 -117.923264 Total V=0 0.336889D+14 13.527487 31.148190 Vib (Bot) 0.144966D-63 -63.838733 -146.994116 Vib (Bot) 1 0.150179D+01 0.176608 0.406655 Vib (Bot) 2 0.741572D+00 -0.129847 -0.298984 Vib (Bot) 3 0.547492D+00 -0.261622 -0.602407 Vib (Bot) 4 0.468149D+00 -0.329616 -0.758968 Vib (Bot) 5 0.443308D+00 -0.353295 -0.813491 Vib (Bot) 6 0.439935D+00 -0.356611 -0.821128 Vib (Bot) 7 0.396370D+00 -0.401899 -0.925408 Vib (V=0) 0.798320D+01 0.902177 2.077339 Vib (V=0) 1 0.208283D+01 0.318655 0.733729 Vib (V=0) 2 0.139439D+01 0.144383 0.332455 Vib (V=0) 3 0.124145D+01 0.093929 0.216280 Vib (V=0) 4 0.118496D+01 0.073702 0.169705 Vib (V=0) 5 0.116822D+01 0.067526 0.155484 Vib (V=0) 6 0.116599D+01 0.066695 0.153571 Vib (V=0) 7 0.113805D+01 0.056162 0.129317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144382D+06 5.159513 11.880218 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004335 0.000001061 -0.000002258 2 6 0.000006647 -0.000000532 0.000007345 3 6 0.000004640 -0.000000649 -0.000002153 4 6 -0.000004625 -0.000000663 -0.000002150 5 6 -0.000006647 -0.000000518 0.000007345 6 6 -0.000004350 0.000001048 -0.000002260 7 1 -0.000000164 -0.000005896 -0.000002803 8 1 -0.000001456 0.000000014 -0.000008377 9 1 0.000001456 0.000000017 -0.000008377 10 1 -0.000001363 -0.000000564 0.000005470 11 1 0.000000174 -0.000005896 -0.000002796 12 1 0.000001359 -0.000000568 0.000005468 13 1 -0.000000299 0.000005997 -0.000002832 14 1 0.000001315 0.000000574 0.000005608 15 1 -0.000001311 0.000000579 0.000005606 16 1 0.000000289 0.000005996 -0.000002838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008377 RMS 0.000003951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008502 RMS 0.000002936 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03655 0.00233 0.00719 0.00820 0.01311 Eigenvalues --- 0.01481 0.02386 0.02474 0.02989 0.03104 Eigenvalues --- 0.03792 0.03889 0.04163 0.04843 0.05283 Eigenvalues --- 0.05328 0.05484 0.05492 0.05598 0.05862 Eigenvalues --- 0.06505 0.06971 0.07567 0.10574 0.10823 Eigenvalues --- 0.12097 0.13133 0.17792 0.34705 0.34948 Eigenvalues --- 0.35540 0.35676 0.35874 0.36079 0.36100 Eigenvalues --- 0.36142 0.36165 0.36386 0.37920 0.43334 Eigenvalues --- 0.43573 0.51523 Eigenvectors required to have negative eigenvalues: R7 R2 D6 D41 D34 1 -0.57599 0.57599 0.11797 -0.11797 -0.11797 D21 D33 D18 D5 D38 1 0.11797 -0.11570 0.11570 0.11570 -0.11570 Angle between quadratic step and forces= 67.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16993 0.00001 0.00000 0.00029 0.00029 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16994 0.00001 0.00000 0.00029 0.00029 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77942 A5 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77942 A14 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A18 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 D1 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D2 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D3 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D4 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D5 -0.59409 0.00000 0.00000 0.00010 0.00010 -0.59399 D6 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D9 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D17 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D18 0.59408 0.00000 0.00000 -0.00010 -0.00010 0.59399 D19 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D20 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D21 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D24 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D25 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D26 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D31 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D32 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 -0.59409 0.00000 0.00000 0.00010 0.00010 -0.59399 D34 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D35 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D36 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D37 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D38 0.59409 0.00000 0.00000 -0.00010 -0.00010 0.59399 D39 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D40 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D41 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D42 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000147 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-2.620670D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4957 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7244 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9391 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9538 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5083 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4259 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2701 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1459 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4956 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7244 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9391 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9539 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5082 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4259 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4956 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5082 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9539 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9391 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7244 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4259 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2701 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4957 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5083 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9538 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9391 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7244 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4259 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1901 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2703 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6667 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2063 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0386 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5009 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9847 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8914 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8913 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.124 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9848 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1239 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1901 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6668 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0385 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2703 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2064 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.501 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9848 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8913 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8914 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1239 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9847 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.124 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1901 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2704 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0386 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.501 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6668 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2064 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1901 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0386 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6668 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2703 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.501 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2063 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP72|Freq|RB3LYP|6-31G(d)|C6H10|SMW110|29-Oct-2012|0||# N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq||C HEX BOAT QST2 6-31Gd||0,1|C,1.1032440584,1.220188894,-0.1766687439|C,1 .4284581907,0.0000735043,0.4121033773|C,1.1033891893,-1.2200868734,-0. 1766561406|C,-1.1032454592,-1.2202171668,-0.1766554117|C,-1.4284581903 ,-0.0000947809,0.4121034617|C,-1.1033878545,1.2200585991,-0.1766693438 |H,1.3283295231,2.1471288171,0.3445450637|H,1.6149424029,0.000090181,1 .48718631|H,-1.6149423473,-0.0000994992,1.487186404|H,-1.1130336432,1. 3001311018,-1.2605244166|H,-1.328583014,2.1469723403,0.3445436359|H,1. 1128808549,1.3002633896,-1.260523743|H,1.3285863382,-2.1469946556,0.34 45666405|H,1.11303422,-1.3001708737,-1.2605104769|H,-1.1128816182,-1.3 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 13:33:35 2012.