Entering Link 1 = C:\G09W\l1.exe PID= 564. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 19-Feb-2010 ****************************************** %chk=H:\3rd year - hunt\physical comp\Boat_opt_ts_B3LYP.chk ------------------------------------------------------------ # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g geom=connectivity ------------------------------------------------------------ 1/5=1,10=4,11=1,14=-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=6,11=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=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=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=1,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.59131 1.43354 -0.15996 C -3.27234 2.64029 -0.75185 C -3.59183 3.84623 -0.15857 C -5.73216 3.84621 -0.15976 C -6.05121 2.63961 -0.75191 C -5.73215 1.43375 -0.15833 H -3.38559 0.5163 -0.67924 H -3.0969 2.64101 -1.81385 H -6.22946 2.63862 -1.81343 H -5.75727 1.36057 0.91311 H -5.93862 0.51566 -0.67581 H -3.56498 1.35842 0.91133 H -3.38585 4.76437 -0.67614 H -3.56615 3.91962 0.91285 H -5.75832 3.9209 0.91154 H -5.93818 4.76358 -0.67869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1408 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) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1403 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) 1.3814 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) 1.3814 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) 103.3642 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6501 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8624 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.07 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3615 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6952 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.68 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4487 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4407 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3578 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6701 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8454 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0432 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.4015 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6887 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3681 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3637 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0752 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8553 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.649 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6976 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6629 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.5024 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4657 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.34 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3834 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0581 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8587 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6565 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7007 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7574 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.7979 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0003 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.445 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3816 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.0631 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.1015 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.0247 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.4679 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.2726 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.6013 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0939 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.2293 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.1031 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4043 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.8404 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0548 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.3367 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.7166 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4979 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.1064 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0686 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1902 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.308 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.4507 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4276 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0741 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.0519 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0697 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.5715 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.8016 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.9455 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.3401 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9128 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0531 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.306 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.8737 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.2756 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0878 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8809 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9698 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3333 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 -3.591308 1.433537 -0.159959 2 6 0 -3.272337 2.640289 -0.751849 3 6 0 -3.591832 3.846231 -0.158574 4 6 0 -5.732158 3.846206 -0.159759 5 6 0 -6.051209 2.639606 -0.751914 6 6 0 -5.732149 1.433748 -0.158329 7 1 0 -3.385593 0.516297 -0.679239 8 1 0 -3.096902 2.641012 -1.813853 9 1 0 -6.229457 2.638619 -1.813426 10 1 0 -5.757274 1.360567 0.913113 11 1 0 -5.938617 0.515659 -0.675814 12 1 0 -3.564976 1.358422 0.911329 13 1 0 -3.385850 4.764372 -0.676140 14 1 0 -3.566151 3.919619 0.912849 15 1 0 -5.758318 3.920897 0.911543 16 1 0 -5.938179 4.763581 -0.678689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381423 0.000000 3 C 2.412695 1.381429 0.000000 4 C 3.225556 2.802771 2.140327 0.000000 5 C 2.802878 2.778872 2.802950 1.381421 0.000000 6 C 2.140841 2.803334 3.225063 2.412458 1.381390 7 H 1.073918 2.128249 3.376698 4.106643 3.408699 8 H 2.106609 1.076397 2.106527 3.336629 3.139370 9 H 3.338564 3.141896 3.339750 2.107175 1.076374 10 H 2.418308 3.253413 3.466436 2.707412 2.120060 11 H 2.572637 3.410115 4.107024 3.376607 2.128290 12 H 1.074241 2.120138 2.708248 3.468858 3.254100 13 H 3.376851 2.128461 1.073912 2.571934 3.409474 14 H 2.707795 2.119960 1.074240 2.418153 3.253518 15 H 3.468575 3.253757 2.417517 1.074221 2.120043 16 H 4.106833 3.408876 2.572430 1.073923 2.128240 6 7 8 9 10 6 C 0.000000 7 H 2.572817 0.000000 8 H 3.338079 2.425924 0.000000 9 H 2.106746 3.725345 3.132556 0.000000 10 H 1.074231 2.978799 4.019137 3.048014 0.000000 11 H 1.073922 2.553026 3.726607 2.426048 1.808713 12 H 2.417950 1.808662 3.048073 4.020281 2.192300 13 H 4.106861 4.248077 2.426219 3.728049 4.442439 14 H 3.466774 3.761642 3.047939 4.020787 3.368941 15 H 2.707623 4.444290 4.018585 3.048224 2.560331 16 H 3.376538 4.955312 3.723809 2.426507 3.761258 11 12 13 14 15 11 H 0.000000 12 H 2.977154 0.000000 13 H 4.956630 3.762000 0.000000 14 H 4.442903 2.561198 1.808591 0.000000 15 H 3.761364 3.372985 2.976708 2.192167 0.000000 16 H 4.247923 4.444700 2.552331 2.978553 1.808675 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 1.070589 -1.206393 0.177664 2 6 0 1.389561 0.000360 -0.414226 3 6 0 1.070066 1.206301 0.179048 4 6 0 -1.070261 1.206276 0.177863 5 6 0 -1.389312 -0.000323 -0.414292 6 6 0 -1.070252 -1.206181 0.179294 7 1 0 1.276304 -2.123633 -0.341616 8 1 0 1.564995 0.001083 -1.476230 9 1 0 -1.567560 -0.001310 -1.475804 10 1 0 -1.095377 -1.279362 1.250735 11 1 0 -1.276720 -2.124270 -0.338192 12 1 0 1.096921 -1.281507 1.248952 13 1 0 1.276047 2.124443 -0.338517 14 1 0 1.095746 1.279690 1.250471 15 1 0 -1.096421 1.280968 1.249165 16 1 0 -1.276282 2.123652 -0.341067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350774 3.7583185 2.3803236 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8312277456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4906471. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.489456396 A.U. after 12 cycles Convg = 0.8938D-08 -V/T = 2.0045 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4654508. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 1.50D-01 2.42D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 4.08D-02 7.63D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.23D-04 2.09D-03. 44 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.12D-07 5.87D-05. 13 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 5.22D-11 1.23D-06. Inverted reduced A of dimension 192 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17550 -10.17548 -10.17547 -10.17546 -10.16338 Alpha occ. eigenvalues -- -10.16329 -0.80848 -0.76438 -0.69420 -0.64264 Alpha occ. eigenvalues -- -0.56997 -0.52851 -0.48600 -0.45477 -0.44300 Alpha occ. eigenvalues -- -0.40311 -0.38403 -0.37441 -0.35489 -0.34579 Alpha occ. eigenvalues -- -0.33509 -0.23521 -0.20828 Alpha virt. eigenvalues -- 0.00197 0.02341 0.09749 0.11745 0.13128 Alpha virt. eigenvalues -- 0.14486 0.14714 0.17785 0.18913 0.19642 Alpha virt. eigenvalues -- 0.20218 0.23891 0.24128 0.27109 0.33259 Alpha virt. eigenvalues -- 0.36996 0.41574 0.49881 0.53137 0.55540 Alpha virt. eigenvalues -- 0.57520 0.59232 0.59376 0.63256 0.64977 Alpha virt. eigenvalues -- 0.66557 0.66771 0.69988 0.74627 0.75336 Alpha virt. eigenvalues -- 0.80764 0.82152 0.86307 0.88640 0.88989 Alpha virt. eigenvalues -- 0.91089 0.93032 0.96407 0.96899 0.97457 Alpha virt. eigenvalues -- 0.99061 1.00577 1.01981 1.08814 1.17869 Alpha virt. eigenvalues -- 1.18320 1.29367 1.36983 1.45810 1.72149 Alpha virt. eigenvalues -- 1.84282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.090707 0.545542 -0.051230 -0.025217 -0.031405 0.112304 2 C 0.545542 4.801334 0.545432 -0.031444 -0.057960 -0.031434 3 C -0.051230 0.545432 5.090711 0.112472 -0.031466 -0.025186 4 C -0.025217 -0.031444 0.112472 5.090708 0.545416 -0.051216 5 C -0.031405 -0.057960 -0.031466 0.545416 4.801364 0.545579 6 C 0.112304 -0.031434 -0.025186 -0.051216 0.545579 5.090554 7 H 0.366111 -0.026700 0.005864 0.000255 0.000359 -0.009542 8 H -0.053366 0.383918 -0.053389 0.000371 -0.001324 0.000375 9 H 0.000372 -0.001329 0.000376 -0.053297 0.383863 -0.053333 10 H -0.015407 -0.001659 0.001295 -0.008890 -0.041737 0.377970 11 H -0.009544 0.000367 0.000255 0.005863 -0.026693 0.366088 12 H 0.377911 -0.041704 -0.008895 0.001291 -0.001647 -0.015387 13 H 0.005863 -0.026679 0.366104 -0.009582 0.000365 0.000255 14 H -0.008891 -0.041737 0.377916 -0.015411 -0.001649 0.001296 15 H 0.001291 -0.001653 -0.015423 0.377967 -0.041704 -0.008899 16 H 0.000255 0.000363 -0.009554 0.366090 -0.026703 0.005864 7 8 9 10 11 12 1 C 0.366111 -0.053366 0.000372 -0.015407 -0.009544 0.377911 2 C -0.026700 0.383918 -0.001329 -0.001659 0.000367 -0.041704 3 C 0.005864 -0.053389 0.000376 0.001295 0.000255 -0.008895 4 C 0.000255 0.000371 -0.053297 -0.008890 0.005863 0.001291 5 C 0.000359 -0.001324 0.383863 -0.041737 -0.026693 -0.001647 6 C -0.009542 0.000375 -0.053333 0.377970 0.366088 -0.015387 7 H 0.587176 -0.007475 0.000074 0.001100 -0.002288 -0.042077 8 H -0.007475 0.619748 -0.000424 -0.000067 0.000073 0.005839 9 H 0.000074 -0.000424 0.619524 0.005836 -0.007463 -0.000067 10 H 0.001100 -0.000067 0.005836 0.592894 -0.042071 -0.005535 11 H -0.002288 0.000073 -0.007463 -0.042071 0.587179 0.001097 12 H -0.042077 0.005839 -0.000067 -0.005535 0.001097 0.592906 13 H -0.000253 -0.007469 0.000072 -0.000012 -0.000001 -0.000007 14 H -0.000006 0.005842 -0.000067 -0.000193 -0.000012 0.004985 15 H -0.000012 -0.000067 0.005831 0.004981 -0.000006 -0.000193 16 H -0.000001 0.000074 -0.007458 -0.000006 -0.000254 -0.000012 13 14 15 16 1 C 0.005863 -0.008891 0.001291 0.000255 2 C -0.026679 -0.041737 -0.001653 0.000363 3 C 0.366104 0.377916 -0.015423 -0.009554 4 C -0.009582 -0.015411 0.377967 0.366090 5 C 0.000365 -0.001649 -0.041704 -0.026703 6 C 0.000255 0.001296 -0.008899 0.005864 7 H -0.000253 -0.000006 -0.000012 -0.000001 8 H -0.007469 0.005842 -0.000067 0.000074 9 H 0.000072 -0.000067 0.005831 -0.007458 10 H -0.000012 -0.000193 0.004981 -0.000006 11 H -0.000001 -0.000012 -0.000006 -0.000254 12 H -0.000007 0.004985 -0.000193 -0.000012 13 H 0.587154 -0.042079 0.001099 -0.002293 14 H -0.042079 0.592975 -0.005542 0.001103 15 H 0.001099 -0.005542 0.592829 -0.042064 16 H -0.002293 0.001103 -0.042064 0.587194 Mulliken atomic charges: 1 1 C -0.305297 2 C -0.014657 3 C -0.305281 4 C -0.305376 5 C -0.014658 6 C -0.305287 7 H 0.127416 8 H 0.107342 9 H 0.107488 10 H 0.131501 11 H 0.127410 12 H 0.131496 13 H 0.127464 14 H 0.131472 15 H 0.131565 16 H 0.127402 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046384 2 C 0.092685 3 C -0.046345 4 C -0.046409 5 C 0.092831 6 C -0.046376 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.854701 2 C -0.355867 3 C -0.854523 4 C -0.854579 5 C -0.357073 6 C -0.854333 7 H 0.478850 8 H 0.383764 9 H 0.384771 10 H 0.361660 11 H 0.478955 12 H 0.361817 13 H 0.478992 14 H 0.361584 15 H 0.361868 16 H 0.478815 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014033 2 C 0.027897 3 C -0.013947 4 C -0.013896 5 C 0.027698 6 C -0.013717 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): = 585.9715 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0028 Y= 0.0003 Z= 0.0876 Tot= 0.0876 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9210 YY= -35.6548 ZZ= -35.6627 XY= 0.0013 XZ= 0.0039 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8415 YY= 2.4247 ZZ= 2.4168 XY= 0.0013 XZ= 0.0039 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0226 YYY= 0.0020 ZZZ= 1.0321 XYY= -0.0006 XXY= -0.0005 XXZ= -1.9443 XZZ= -0.0063 YZZ= -0.0009 YYZ= -1.3653 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -416.3997 YYYY= -312.3905 ZZZZ= -94.2895 XXXY= 0.0069 XXXZ= 0.0309 YYYX= 0.0152 YYYZ= -0.0002 ZZZX= 0.0074 ZZZY= 0.0005 XXYY= -116.0098 XXZZ= -75.8902 YYZZ= -68.8607 XXYZ= 0.0022 YYXZ= 0.0003 ZZXY= -0.0063 N-N= 2.288312277456D+02 E-N=-1.000837317421D+03 KE= 2.334464204296D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 110.595 -0.006 130.655 0.004 -0.011 77.020 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 -0.000235337 -0.006110228 0.000360146 2 6 0.008484657 -0.000021909 -0.001877767 3 6 -0.000302607 0.006140049 0.000386602 4 6 0.000339593 0.006167945 0.000279115 5 6 -0.008709412 -0.000082307 -0.001722003 6 6 0.000283506 -0.006120538 0.000270532 7 1 0.002188859 -0.008124948 -0.003613444 8 1 0.001869996 -0.000002651 -0.009805676 9 1 -0.001759062 0.000030718 -0.009815530 10 1 -0.000304329 -0.001329024 0.009085854 11 1 -0.002197316 -0.008128824 -0.003591097 12 1 0.000337194 -0.001344666 0.009080506 13 1 0.002203256 0.008117483 -0.003619075 14 1 0.000332605 0.001340262 0.009094008 15 1 -0.000327604 0.001341464 0.009088290 16 1 -0.002203999 0.008127174 -0.003600462 ------------------------------------------------------------------- Cartesian Forces: Max 0.009815530 RMS 0.004954008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017339732 RMS 0.004999044 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. Eigenvalues --- -0.03596 0.00261 0.00791 0.01024 0.01370 Eigenvalues --- 0.01542 0.02748 0.02776 0.03339 0.03455 Eigenvalues --- 0.04156 0.04302 0.04590 0.05252 0.05652 Eigenvalues --- 0.05718 0.05781 0.05849 0.06114 0.06537 Eigenvalues --- 0.07449 0.07591 0.08882 0.11444 0.11580 Eigenvalues --- 0.12697 0.14082 0.19841 0.37843 0.38106 Eigenvalues --- 0.38330 0.38455 0.38771 0.38810 0.38892 Eigenvalues --- 0.38985 0.39030 0.39096 0.42703 0.47174 Eigenvalues --- 0.48124 0.565331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D6 D41 1 0.56426 -0.56412 0.12354 -0.12332 0.12325 D21 D33 D5 D38 D18 1 -0.12319 0.12107 -0.12090 0.12090 -0.12075 RFO step: Lambda0=2.441356394D-08 Lambda=-6.10956834D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03338181 RMS(Int)= 0.00014113 Iteration 2 RMS(Cart)= 0.00016102 RMS(Int)= 0.00003677 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61051 0.01730 0.00000 0.02705 0.02705 2.63756 R2 4.04560 0.00745 0.00000 0.13268 0.13268 4.17828 R3 2.02941 0.00911 0.00000 0.02240 0.02240 2.05181 R4 2.03002 0.00916 0.00000 0.02259 0.02259 2.05261 R5 2.61052 0.01733 0.00000 0.02699 0.02699 2.63752 R6 2.03410 0.00998 0.00000 0.02546 0.02546 2.05955 R7 4.04463 0.00743 0.00000 0.13361 0.13361 4.17824 R8 2.02940 0.00911 0.00000 0.02241 0.02241 2.05180 R9 2.03002 0.00917 0.00000 0.02260 0.02260 2.05262 R10 2.61051 0.01734 0.00000 0.02703 0.02703 2.63754 R11 2.02998 0.00916 0.00000 0.02262 0.02262 2.05260 R12 2.02942 0.00911 0.00000 0.02239 0.02239 2.05181 R13 2.61045 0.01729 0.00000 0.02707 0.02706 2.63751 R14 2.03405 0.00997 0.00000 0.02549 0.02549 2.05954 R15 2.03000 0.00916 0.00000 0.02261 0.02261 2.05262 R16 2.02942 0.00910 0.00000 0.02239 0.02239 2.05180 A1 1.80405 0.00022 0.00000 -0.00361 -0.00358 1.80046 A2 2.08829 0.00011 0.00000 0.00389 0.00385 2.09214 A3 2.07454 0.00019 0.00000 0.00678 0.00666 2.08120 A4 1.76400 0.00067 0.00000 0.00428 0.00429 1.76829 A5 1.59456 -0.00063 0.00000 -0.01892 -0.01890 1.57566 A6 2.00181 -0.00047 0.00000 -0.00180 -0.00184 1.99997 A7 2.12372 0.00134 0.00000 0.01437 0.01433 2.13804 A8 2.04987 -0.00074 0.00000 -0.00431 -0.00437 2.04550 A9 2.04973 -0.00073 0.00000 -0.00417 -0.00423 2.04550 A10 1.80393 0.00023 0.00000 -0.00360 -0.00357 1.80036 A11 2.08864 0.00010 0.00000 0.00373 0.00370 2.09234 A12 2.07424 0.00019 0.00000 0.00693 0.00681 2.08105 A13 1.76354 0.00067 0.00000 0.00443 0.00443 1.76797 A14 1.59526 -0.00063 0.00000 -0.01934 -0.01931 1.57595 A15 2.00170 -0.00046 0.00000 -0.00167 -0.00171 1.99999 A16 1.80411 0.00022 0.00000 -0.00368 -0.00366 1.80046 A17 1.59460 -0.00064 0.00000 -0.01908 -0.01906 1.57554 A18 1.76409 0.00067 0.00000 0.00421 0.00421 1.76831 A19 2.07442 0.00018 0.00000 0.00687 0.00675 2.08116 A20 2.08827 0.00012 0.00000 0.00397 0.00393 2.09220 A21 2.00185 -0.00047 0.00000 -0.00181 -0.00185 2.00000 A22 2.12342 0.00137 0.00000 0.01460 0.01456 2.13798 A23 2.05080 -0.00079 0.00000 -0.00507 -0.00511 2.04569 A24 2.05016 -0.00072 0.00000 -0.00446 -0.00451 2.04566 A25 1.80362 0.00023 0.00000 -0.00330 -0.00328 1.80034 A26 1.59494 -0.00064 0.00000 -0.01911 -0.01909 1.57585 A27 1.76380 0.00066 0.00000 0.00425 0.00425 1.76805 A28 2.07448 0.00017 0.00000 0.00667 0.00655 2.08103 A29 2.08840 0.00014 0.00000 0.00398 0.00395 2.09235 A30 2.00191 -0.00046 0.00000 -0.00184 -0.00188 2.00002 D1 1.13023 -0.00121 0.00000 -0.00006 -0.00008 1.13015 D2 -1.63708 -0.00065 0.00000 -0.01669 -0.01672 -1.65380 D3 3.07178 -0.00017 0.00000 0.00458 0.00457 3.07636 D4 0.30447 0.00039 0.00000 -0.01205 -0.01207 0.29241 D5 -0.60007 -0.00065 0.00000 0.02235 0.02238 -0.57769 D6 2.91580 -0.00009 0.00000 0.00572 0.00574 2.92154 D7 0.00177 -0.00003 0.00000 -0.00068 -0.00069 0.00109 D8 -2.09483 -0.00005 0.00000 -0.00157 -0.00163 -2.09646 D9 2.17237 0.00049 0.00000 0.00417 0.00414 2.17651 D10 -2.16897 -0.00052 0.00000 -0.00533 -0.00530 -2.17427 D11 2.01762 -0.00054 0.00000 -0.00622 -0.00625 2.01137 D12 0.00164 0.00000 0.00000 -0.00048 -0.00048 0.00116 D13 2.09840 0.00002 0.00000 0.00032 0.00038 2.09877 D14 0.00180 0.00000 0.00000 -0.00057 -0.00057 0.00123 D15 -2.01419 0.00054 0.00000 0.00517 0.00520 -2.00898 D16 -1.13168 0.00121 0.00000 0.00055 0.00056 -1.13112 D17 -3.07274 0.00016 0.00000 -0.00422 -0.00421 -3.07695 D18 0.59929 0.00065 0.00000 -0.02229 -0.02232 0.57696 D19 1.63566 0.00065 0.00000 0.01715 0.01717 1.65283 D20 -0.30540 -0.00040 0.00000 0.01238 0.01240 -0.29300 D21 -2.91656 0.00009 0.00000 -0.00569 -0.00571 -2.92227 D22 0.00120 0.00001 0.00000 -0.00022 -0.00022 0.00098 D23 2.09772 0.00005 0.00000 0.00081 0.00087 2.09859 D24 -2.16958 -0.00050 0.00000 -0.00490 -0.00487 -2.17445 D25 2.17207 0.00049 0.00000 0.00433 0.00430 2.17637 D26 -2.01459 0.00053 0.00000 0.00536 0.00539 -2.00920 D27 0.00129 -0.00001 0.00000 -0.00035 -0.00035 0.00095 D28 -2.09530 -0.00004 0.00000 -0.00125 -0.00132 -2.09662 D29 0.00122 0.00000 0.00000 -0.00022 -0.00022 0.00099 D30 2.01710 -0.00055 0.00000 -0.00593 -0.00597 2.01114 D31 1.13100 -0.00124 0.00000 -0.00071 -0.00072 1.13028 D32 -1.63966 -0.00062 0.00000 -0.01495 -0.01497 -1.65463 D33 -0.59935 -0.00067 0.00000 0.02191 0.02194 -0.57741 D34 2.91318 -0.00005 0.00000 0.00766 0.00769 2.92087 D35 3.07271 -0.00018 0.00000 0.00383 0.00382 3.07653 D36 0.30205 0.00043 0.00000 -0.01041 -0.01042 0.29162 D37 -1.13226 0.00124 0.00000 0.00101 0.00102 -1.13124 D38 0.59822 0.00067 0.00000 -0.02148 -0.02151 0.57671 D39 -3.07331 0.00019 0.00000 -0.00385 -0.00384 -3.07715 D40 1.63853 0.00060 0.00000 0.01512 0.01514 1.65368 D41 -2.91417 0.00003 0.00000 -0.00737 -0.00739 -2.92156 D42 -0.30252 -0.00044 0.00000 0.01027 0.01028 -0.29224 Item Value Threshold Converged? Maximum Force 0.017340 0.000450 NO RMS Force 0.004999 0.000300 NO Maximum Displacement 0.092717 0.001800 NO RMS Displacement 0.033397 0.001200 NO Predicted change in Energy=-3.207571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.556259 1.416226 -0.159933 2 6 0 -3.238845 2.640203 -0.750878 3 6 0 -3.556614 3.863576 -0.158934 4 6 0 -5.767646 3.863578 -0.159554 5 6 0 -6.085213 2.639642 -0.750473 6 6 0 -5.767310 1.416281 -0.158583 7 1 0 -3.343560 0.490473 -0.685904 8 1 0 -3.047839 2.640675 -1.823879 9 1 0 -6.277384 2.639169 -1.823257 10 1 0 -5.772140 1.333817 0.924469 11 1 0 -5.980437 0.489888 -0.683241 12 1 0 -3.550318 1.332429 0.923009 13 1 0 -3.343766 4.789950 -0.683740 14 1 0 -3.551321 3.946141 0.924111 15 1 0 -5.773102 3.947218 0.923398 16 1 0 -5.980558 4.789396 -0.685321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395739 0.000000 3 C 2.447351 1.395714 0.000000 4 C 3.298449 2.870739 2.211032 0.000000 5 C 2.870730 2.846368 2.870843 1.395727 0.000000 6 C 2.211052 2.870877 3.297944 2.447298 1.395711 7 H 1.085773 2.153259 3.420660 4.187013 3.484216 8 H 2.127553 1.089869 2.127529 3.415087 3.221466 9 H 3.415663 3.222222 3.416391 2.127655 1.089861 10 H 2.468370 3.306209 3.532988 2.752239 2.146771 11 H 2.647375 3.484933 4.187074 3.420719 2.153356 12 H 1.086195 2.146901 2.752698 3.534855 3.306817 13 H 3.420751 2.153352 1.085768 2.647287 3.484796 14 H 2.752389 2.146789 1.086200 2.468449 3.306323 15 H 3.534674 3.306652 2.468047 1.086191 2.146861 16 H 4.187068 3.484296 2.647589 1.085772 2.153286 6 7 8 9 10 6 C 0.000000 7 H 2.647594 0.000000 8 H 3.415827 2.450674 0.000000 9 H 2.127621 3.810222 3.229545 0.000000 10 H 1.086197 3.033567 4.084496 3.083701 0.000000 11 H 1.085768 2.636879 3.811440 2.450963 1.827659 12 H 2.468182 1.827632 3.083728 4.084903 2.221823 13 H 4.187003 4.299477 2.450892 3.811885 4.519756 14 H 3.533133 3.817978 3.083696 4.085048 3.428743 15 H 2.752519 4.521240 4.084317 3.083732 2.613402 16 H 3.420649 5.043263 3.809746 2.450812 3.817839 11 12 13 14 15 11 H 0.000000 12 H 3.032391 0.000000 13 H 5.044062 3.818213 0.000000 14 H 4.519942 2.613713 1.827642 0.000000 15 H 3.818038 3.431893 3.032286 2.221781 0.000000 16 H 4.299509 4.521439 2.636792 3.033569 1.827643 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 -1.106090 1.223372 0.177469 2 6 0 -1.423149 -0.000697 -0.413476 3 6 0 -1.105026 -1.223979 0.178467 4 6 0 1.106005 -1.223341 0.177848 5 6 0 1.423218 0.000687 -0.413071 6 6 0 1.104962 1.223956 0.178819 7 1 0 -1.319056 2.149063 -0.348502 8 1 0 -1.614156 -0.001224 -1.486477 9 1 0 1.615389 0.001215 -1.485855 10 1 0 1.109768 1.306422 1.261871 11 1 0 1.317821 2.150411 -0.345840 12 1 0 -1.112055 1.307167 1.260410 13 1 0 -1.317606 -2.150413 -0.346338 14 1 0 -1.110296 -1.306545 1.261512 15 1 0 1.111486 -1.306980 1.260800 16 1 0 1.319185 -2.149098 -0.347919 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4194413 3.5720916 2.2775018 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9693133006 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4907055. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.492781435 A.U. after 13 cycles Convg = 0.7634D-08 -V/T = 2.0061 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 0.001315267 -0.000360140 0.000031329 2 6 0.000260803 -0.000004512 -0.000130091 3 6 0.001313656 0.000363021 0.000033497 4 6 -0.001296115 0.000361957 0.000023652 5 6 -0.000331706 -0.000001945 -0.000100542 6 6 -0.001299206 -0.000359251 0.000020300 7 1 0.000150041 -0.000373043 -0.000150570 8 1 0.000221816 0.000000104 -0.000476675 9 1 -0.000184969 0.000001405 -0.000483689 10 1 0.000107730 -0.000066122 0.000423993 11 1 -0.000152896 -0.000368549 -0.000156197 12 1 -0.000103293 -0.000057544 0.000424440 13 1 0.000151838 0.000368462 -0.000158282 14 1 -0.000103403 0.000064803 0.000424330 15 1 0.000105572 0.000059892 0.000425225 16 1 -0.000155134 0.000371463 -0.000150720 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315267 RMS 0.000447557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001604263 RMS 0.000346097 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 Eigenvalues --- -0.03596 0.00261 0.00791 0.01074 0.01370 Eigenvalues --- 0.01544 0.02748 0.02776 0.03339 0.03454 Eigenvalues --- 0.04156 0.04301 0.04589 0.05252 0.05652 Eigenvalues --- 0.05697 0.05780 0.05849 0.06110 0.06536 Eigenvalues --- 0.07352 0.07590 0.08646 0.11441 0.11579 Eigenvalues --- 0.12694 0.14080 0.19785 0.37843 0.38044 Eigenvalues --- 0.38330 0.38455 0.38771 0.38810 0.38885 Eigenvalues --- 0.38892 0.38985 0.39088 0.42702 0.47168 Eigenvalues --- 0.48120 0.560961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D6 D41 1 0.56527 -0.56522 0.12441 -0.12419 0.12413 D21 D33 D5 D38 D18 1 -0.12404 0.12212 -0.12201 0.12200 -0.12178 RFO step: Lambda0=2.372723545D-12 Lambda=-2.07510708D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00955891 RMS(Int)= 0.00005670 Iteration 2 RMS(Cart)= 0.00005097 RMS(Int)= 0.00003813 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63756 0.00088 0.00000 -0.00052 -0.00052 2.63704 R2 4.17828 0.00160 0.00000 0.06220 0.06220 4.24048 R3 2.05181 0.00042 0.00000 0.00080 0.00080 2.05261 R4 2.05261 0.00043 0.00000 0.00078 0.00078 2.05339 R5 2.63752 0.00088 0.00000 -0.00049 -0.00049 2.63702 R6 2.05955 0.00051 0.00000 0.00144 0.00144 2.06100 R7 4.17824 0.00160 0.00000 0.06224 0.06224 4.24048 R8 2.05180 0.00042 0.00000 0.00080 0.00080 2.05261 R9 2.05262 0.00043 0.00000 0.00077 0.00077 2.05339 R10 2.63754 0.00088 0.00000 -0.00050 -0.00050 2.63704 R11 2.05260 0.00043 0.00000 0.00079 0.00079 2.05339 R12 2.05181 0.00042 0.00000 0.00080 0.00080 2.05261 R13 2.63751 0.00088 0.00000 -0.00048 -0.00048 2.63703 R14 2.05954 0.00051 0.00000 0.00146 0.00146 2.06100 R15 2.05262 0.00043 0.00000 0.00078 0.00078 2.05339 R16 2.05180 0.00042 0.00000 0.00080 0.00080 2.05261 A1 1.80046 0.00005 0.00000 -0.00724 -0.00722 1.79325 A2 2.09214 -0.00002 0.00000 0.00336 0.00329 2.09543 A3 2.08120 0.00003 0.00000 0.00372 0.00361 2.08481 A4 1.76829 0.00010 0.00000 -0.00288 -0.00287 1.76542 A5 1.57566 -0.00017 0.00000 -0.01110 -0.01109 1.56456 A6 1.99997 -0.00001 0.00000 0.00333 0.00326 2.00323 A7 2.13804 0.00004 0.00000 0.00558 0.00552 2.14357 A8 2.04550 -0.00002 0.00000 0.00036 0.00029 2.04579 A9 2.04550 -0.00001 0.00000 0.00036 0.00029 2.04579 A10 1.80036 0.00006 0.00000 -0.00717 -0.00714 1.79322 A11 2.09234 -0.00002 0.00000 0.00320 0.00314 2.09548 A12 2.08105 0.00003 0.00000 0.00384 0.00373 2.08478 A13 1.76797 0.00010 0.00000 -0.00266 -0.00266 1.76531 A14 1.57595 -0.00017 0.00000 -0.01131 -0.01130 1.56465 A15 1.99999 -0.00001 0.00000 0.00332 0.00325 2.00324 A16 1.80046 0.00005 0.00000 -0.00724 -0.00722 1.79324 A17 1.57554 -0.00017 0.00000 -0.01100 -0.01100 1.56454 A18 1.76831 0.00010 0.00000 -0.00289 -0.00289 1.76542 A19 2.08116 0.00003 0.00000 0.00376 0.00365 2.08481 A20 2.09220 -0.00002 0.00000 0.00330 0.00324 2.09544 A21 2.00000 -0.00001 0.00000 0.00331 0.00323 2.00323 A22 2.13798 0.00004 0.00000 0.00564 0.00559 2.14357 A23 2.04569 -0.00002 0.00000 0.00018 0.00011 2.04580 A24 2.04566 -0.00002 0.00000 0.00021 0.00015 2.04581 A25 1.80034 0.00006 0.00000 -0.00715 -0.00713 1.79321 A26 1.57585 -0.00017 0.00000 -0.01122 -0.01121 1.56464 A27 1.76805 0.00010 0.00000 -0.00273 -0.00272 1.76533 A28 2.08103 0.00003 0.00000 0.00386 0.00375 2.08478 A29 2.09235 -0.00002 0.00000 0.00319 0.00313 2.09548 A30 2.00002 -0.00001 0.00000 0.00330 0.00322 2.00324 D1 1.13015 -0.00013 0.00000 0.01259 0.01259 1.14274 D2 -1.65380 -0.00015 0.00000 -0.00750 -0.00751 -1.66131 D3 3.07636 0.00002 0.00000 0.00546 0.00545 3.08180 D4 0.29241 0.00001 0.00000 -0.01463 -0.01465 0.27776 D5 -0.57769 0.00003 0.00000 0.02894 0.02896 -0.54873 D6 2.92154 0.00001 0.00000 0.00885 0.00887 2.93041 D7 0.00109 -0.00001 0.00000 -0.00082 -0.00082 0.00027 D8 -2.09646 0.00000 0.00000 -0.00073 -0.00077 -2.09722 D9 2.17651 0.00004 0.00000 -0.00133 -0.00135 2.17516 D10 -2.17427 -0.00005 0.00000 -0.00037 -0.00036 -2.17463 D11 2.01137 -0.00004 0.00000 -0.00029 -0.00031 2.01107 D12 0.00116 0.00000 0.00000 -0.00089 -0.00089 0.00027 D13 2.09877 -0.00001 0.00000 -0.00102 -0.00099 2.09778 D14 0.00123 0.00000 0.00000 -0.00094 -0.00094 0.00029 D15 -2.00898 0.00004 0.00000 -0.00154 -0.00153 -2.01051 D16 -1.13112 0.00014 0.00000 -0.01187 -0.01187 -1.14299 D17 -3.07695 -0.00002 0.00000 -0.00498 -0.00497 -3.08192 D18 0.57696 -0.00002 0.00000 -0.02838 -0.02841 0.54856 D19 1.65283 0.00015 0.00000 0.00822 0.00823 1.66106 D20 -0.29300 -0.00001 0.00000 0.01510 0.01512 -0.27788 D21 -2.92227 -0.00001 0.00000 -0.00829 -0.00831 -2.93058 D22 0.00098 0.00000 0.00000 -0.00071 -0.00071 0.00027 D23 2.09859 -0.00001 0.00000 -0.00085 -0.00082 2.09777 D24 -2.17445 -0.00005 0.00000 -0.00020 -0.00019 -2.17464 D25 2.17637 0.00004 0.00000 -0.00120 -0.00122 2.17516 D26 -2.00920 0.00004 0.00000 -0.00134 -0.00132 -2.01052 D27 0.00095 0.00000 0.00000 -0.00069 -0.00069 0.00025 D28 -2.09662 0.00001 0.00000 -0.00058 -0.00061 -2.09723 D29 0.00099 0.00000 0.00000 -0.00072 -0.00072 0.00027 D30 2.01114 -0.00004 0.00000 -0.00007 -0.00009 2.01105 D31 1.13028 -0.00014 0.00000 0.01247 0.01247 1.14275 D32 -1.65463 -0.00014 0.00000 -0.00677 -0.00678 -1.66141 D33 -0.57741 0.00002 0.00000 0.02870 0.02872 -0.54869 D34 2.92087 0.00002 0.00000 0.00946 0.00947 2.93034 D35 3.07653 0.00002 0.00000 0.00530 0.00529 3.08182 D36 0.29162 0.00002 0.00000 -0.01394 -0.01396 0.27766 D37 -1.13124 0.00014 0.00000 -0.01176 -0.01176 -1.14300 D38 0.57671 -0.00002 0.00000 -0.02816 -0.02819 0.54852 D39 -3.07715 -0.00002 0.00000 -0.00481 -0.00479 -3.08195 D40 1.65368 0.00014 0.00000 0.00748 0.00748 1.66116 D41 -2.92156 -0.00002 0.00000 -0.00892 -0.00894 -2.93051 D42 -0.29224 -0.00002 0.00000 0.01443 0.01445 -0.27779 Item Value Threshold Converged? Maximum Force 0.001604 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.031220 0.001800 NO RMS Displacement 0.009574 0.001200 NO Predicted change in Energy=-1.052134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.539865 1.414708 -0.159243 2 6 0 -3.232281 2.640105 -0.751789 3 6 0 -3.540143 3.865286 -0.158966 4 6 0 -5.784109 3.865123 -0.158759 5 6 0 -6.091930 2.639737 -0.751198 6 6 0 -5.783831 1.414542 -0.158521 7 1 0 -3.329900 0.487974 -0.685454 8 1 0 -3.037080 2.640249 -1.824810 9 1 0 -6.287667 2.639611 -1.824123 10 1 0 -5.776782 1.331953 0.924923 11 1 0 -5.993899 0.487620 -0.684355 12 1 0 -3.546281 1.331805 0.924178 13 1 0 -3.330307 4.792216 -0.684878 14 1 0 -3.546725 3.947863 0.924481 15 1 0 -5.777218 3.948000 0.924661 16 1 0 -5.994293 4.791871 -0.684857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395462 0.000000 3 C 2.450578 1.395452 0.000000 4 C 3.322825 2.892090 2.243965 0.000000 5 C 2.892082 2.859649 2.892114 1.395460 0.000000 6 C 2.243966 2.892124 3.322692 2.450581 1.395455 7 H 1.086194 2.155364 3.424562 4.207812 3.501887 8 H 2.128111 1.090632 2.128104 3.438344 3.238016 9 H 3.438404 3.238099 3.438592 2.128119 1.090633 10 H 2.487179 3.316189 3.548963 2.755245 2.149186 11 H 2.675354 3.502039 4.207800 3.424586 2.155385 12 H 1.086608 2.149211 2.755315 3.549412 3.316308 13 H 3.424583 2.155382 1.086193 2.675340 3.502017 14 H 2.755246 2.149183 1.086610 2.487196 3.316197 15 H 3.549389 3.316291 2.487086 1.086607 2.149209 16 H 4.207816 3.501899 2.675439 1.086194 2.155369 6 7 8 9 10 6 C 0.000000 7 H 2.675437 0.000000 8 H 3.438534 2.452787 0.000000 9 H 2.128115 3.830730 3.250587 0.000000 10 H 1.086609 3.048416 4.096173 3.086782 0.000000 11 H 1.086193 2.664000 3.831087 2.452842 1.830249 12 H 2.487109 1.830242 3.086786 4.096182 2.230501 13 H 4.207792 4.304242 2.452834 3.831131 4.533224 14 H 3.548979 3.822268 3.086778 4.096231 3.437461 15 H 2.755310 4.533609 4.096116 3.086787 2.616047 16 H 3.424569 5.061869 3.830676 2.452798 3.822268 11 12 13 14 15 11 H 0.000000 12 H 3.048092 0.000000 13 H 5.062042 3.822323 0.000000 14 H 4.533244 2.616058 1.830248 0.000000 15 H 3.822318 3.438249 3.048064 2.230493 0.000000 16 H 4.304251 4.533631 2.663986 3.048427 1.830243 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 -1.122117 1.225213 0.178411 2 6 0 -1.429828 -0.000178 -0.414081 3 6 0 -1.121850 -1.225365 0.178669 4 6 0 1.122115 -1.225214 0.178416 5 6 0 1.429821 0.000176 -0.414076 6 6 0 1.121850 1.225368 0.178674 7 1 0 -1.332185 2.151952 -0.347749 8 1 0 -1.625248 -0.000313 -1.487063 9 1 0 1.625338 0.000310 -1.487041 10 1 0 1.115023 1.307949 1.262120 11 1 0 1.331815 2.152293 -0.347196 12 1 0 -1.115478 1.308107 1.261832 13 1 0 -1.331798 -2.152291 -0.347207 14 1 0 -1.115047 -1.307951 1.262115 15 1 0 1.115447 -1.308098 1.261838 16 1 0 1.332188 -2.151958 -0.347731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4085309 3.5099464 2.2499893 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1531534356 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4907055. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.492907021 A.U. after 11 cycles Convg = 0.6900D-08 -V/T = 2.0062 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 0.000322039 0.000001092 0.000037314 2 6 0.000082270 -0.000003453 -0.000102710 3 6 0.000320931 0.000002441 0.000036652 4 6 -0.000318921 -0.000002419 0.000037768 5 6 -0.000091475 0.000001693 -0.000100310 6 6 -0.000317825 0.000000867 0.000035414 7 1 0.000030532 0.000046160 0.000026863 8 1 0.000019482 0.000000050 0.000048829 9 1 -0.000015220 -0.000000202 0.000048869 10 1 -0.000004504 0.000002385 -0.000036894 11 1 -0.000032127 0.000047246 0.000025536 12 1 0.000005035 0.000004253 -0.000036327 13 1 0.000032022 -0.000047135 0.000025506 14 1 0.000004381 -0.000002389 -0.000036709 15 1 -0.000005346 -0.000004156 -0.000036283 16 1 -0.000031274 -0.000046433 0.000026481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322039 RMS 0.000099679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000408673 RMS 0.000068054 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 Eigenvalues --- -0.03595 0.00261 0.00791 0.00895 0.01370 Eigenvalues --- 0.01541 0.02748 0.02776 0.03337 0.03454 Eigenvalues --- 0.04155 0.04301 0.04589 0.05252 0.05652 Eigenvalues --- 0.05663 0.05779 0.05848 0.06109 0.06535 Eigenvalues --- 0.07270 0.07589 0.08482 0.11435 0.11576 Eigenvalues --- 0.12685 0.14073 0.19705 0.37843 0.38046 Eigenvalues --- 0.38330 0.38455 0.38771 0.38810 0.38887 Eigenvalues --- 0.38892 0.38985 0.39087 0.42700 0.47162 Eigenvalues --- 0.48118 0.561001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D6 D41 1 0.56513 -0.56505 0.12495 -0.12473 0.12468 D21 D33 D5 D38 D18 1 -0.12459 0.12279 -0.12269 0.12267 -0.12245 RFO step: Lambda0=5.338472719D-13 Lambda=-1.44314374D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00300341 RMS(Int)= 0.00000451 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63704 -0.00002 0.00000 -0.00062 -0.00062 2.63642 R2 4.24048 0.00041 0.00000 0.01913 0.01913 4.25961 R3 2.05261 -0.00005 0.00000 -0.00022 -0.00022 2.05239 R4 2.05339 -0.00004 0.00000 -0.00021 -0.00021 2.05318 R5 2.63702 -0.00002 0.00000 -0.00061 -0.00061 2.63642 R6 2.06100 -0.00004 0.00000 -0.00015 -0.00015 2.06085 R7 4.24048 0.00041 0.00000 0.01913 0.01913 4.25961 R8 2.05261 -0.00005 0.00000 -0.00022 -0.00022 2.05239 R9 2.05339 -0.00004 0.00000 -0.00022 -0.00022 2.05318 R10 2.63704 -0.00002 0.00000 -0.00062 -0.00062 2.63642 R11 2.05339 -0.00004 0.00000 -0.00021 -0.00021 2.05318 R12 2.05261 -0.00005 0.00000 -0.00022 -0.00022 2.05239 R13 2.63703 -0.00002 0.00000 -0.00061 -0.00061 2.63642 R14 2.06100 -0.00005 0.00000 -0.00015 -0.00015 2.06085 R15 2.05339 -0.00004 0.00000 -0.00022 -0.00022 2.05318 R16 2.05261 -0.00005 0.00000 -0.00022 -0.00022 2.05239 A1 1.79325 0.00004 0.00000 -0.00216 -0.00216 1.79108 A2 2.09543 -0.00002 0.00000 0.00087 0.00087 2.09630 A3 2.08481 0.00000 0.00000 0.00090 0.00089 2.08570 A4 1.76542 0.00003 0.00000 -0.00068 -0.00068 1.76474 A5 1.56456 -0.00003 0.00000 -0.00304 -0.00304 1.56152 A6 2.00323 0.00000 0.00000 0.00099 0.00099 2.00421 A7 2.14357 -0.00010 0.00000 0.00101 0.00101 2.14457 A8 2.04579 0.00005 0.00000 0.00040 0.00039 2.04618 A9 2.04579 0.00005 0.00000 0.00040 0.00039 2.04618 A10 1.79322 0.00004 0.00000 -0.00214 -0.00214 1.79108 A11 2.09548 -0.00002 0.00000 0.00083 0.00082 2.09630 A12 2.08478 0.00000 0.00000 0.00093 0.00092 2.08570 A13 1.76531 0.00003 0.00000 -0.00058 -0.00057 1.76474 A14 1.56465 -0.00003 0.00000 -0.00312 -0.00312 1.56153 A15 2.00324 0.00000 0.00000 0.00098 0.00098 2.00421 A16 1.79324 0.00004 0.00000 -0.00216 -0.00215 1.79108 A17 1.56454 -0.00003 0.00000 -0.00302 -0.00302 1.56152 A18 1.76542 0.00003 0.00000 -0.00068 -0.00068 1.76474 A19 2.08481 0.00000 0.00000 0.00090 0.00089 2.08570 A20 2.09544 -0.00002 0.00000 0.00086 0.00086 2.09630 A21 2.00323 0.00000 0.00000 0.00099 0.00098 2.00421 A22 2.14357 -0.00010 0.00000 0.00101 0.00100 2.14457 A23 2.04580 0.00005 0.00000 0.00038 0.00038 2.04618 A24 2.04581 0.00005 0.00000 0.00038 0.00038 2.04618 A25 1.79321 0.00004 0.00000 -0.00213 -0.00213 1.79108 A26 1.56464 -0.00003 0.00000 -0.00311 -0.00311 1.56153 A27 1.76533 0.00003 0.00000 -0.00059 -0.00059 1.76474 A28 2.08478 0.00000 0.00000 0.00093 0.00092 2.08570 A29 2.09548 -0.00002 0.00000 0.00082 0.00082 2.09630 A30 2.00324 0.00000 0.00000 0.00098 0.00097 2.00421 D1 1.14274 -0.00002 0.00000 0.00414 0.00414 1.14688 D2 -1.66131 -0.00003 0.00000 -0.00208 -0.00208 -1.66339 D3 3.08180 0.00002 0.00000 0.00217 0.00217 3.08397 D4 0.27776 0.00002 0.00000 -0.00405 -0.00405 0.27371 D5 -0.54873 -0.00002 0.00000 0.00877 0.00877 -0.53996 D6 2.93041 -0.00002 0.00000 0.00255 0.00255 2.93296 D7 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D8 -2.09722 0.00000 0.00000 -0.00017 -0.00017 -2.09740 D9 2.17516 0.00000 0.00000 -0.00045 -0.00045 2.17471 D10 -2.17463 0.00000 0.00000 -0.00009 -0.00009 -2.17472 D11 2.01107 0.00000 0.00000 0.00001 0.00001 2.01107 D12 0.00027 0.00000 0.00000 -0.00027 -0.00027 -0.00001 D13 2.09778 0.00000 0.00000 -0.00040 -0.00039 2.09739 D14 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D15 -2.01051 0.00000 0.00000 -0.00058 -0.00058 -2.01108 D16 -1.14299 0.00002 0.00000 -0.00389 -0.00389 -1.14688 D17 -3.08192 -0.00002 0.00000 -0.00204 -0.00204 -3.08396 D18 0.54856 0.00002 0.00000 -0.00859 -0.00859 0.53997 D19 1.66106 0.00003 0.00000 0.00233 0.00233 1.66339 D20 -0.27788 -0.00002 0.00000 0.00418 0.00418 -0.27369 D21 -2.93058 0.00002 0.00000 -0.00237 -0.00237 -2.93295 D22 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D23 2.09777 0.00000 0.00000 -0.00038 -0.00038 2.09739 D24 -2.17464 0.00000 0.00000 -0.00008 -0.00008 -2.17472 D25 2.17516 0.00000 0.00000 -0.00044 -0.00044 2.17471 D26 -2.01052 0.00000 0.00000 -0.00056 -0.00056 -2.01108 D27 0.00025 0.00000 0.00000 -0.00026 -0.00026 0.00000 D28 -2.09723 0.00000 0.00000 -0.00016 -0.00016 -2.09739 D29 0.00027 0.00000 0.00000 -0.00028 -0.00028 0.00000 D30 2.01105 0.00000 0.00000 0.00003 0.00003 2.01108 D31 1.14275 -0.00002 0.00000 0.00412 0.00412 1.14687 D32 -1.66141 -0.00002 0.00000 -0.00198 -0.00198 -1.66338 D33 -0.54869 -0.00002 0.00000 0.00872 0.00872 -0.53996 D34 2.93034 -0.00002 0.00000 0.00262 0.00262 2.93296 D35 3.08182 0.00002 0.00000 0.00215 0.00215 3.08397 D36 0.27766 0.00002 0.00000 -0.00395 -0.00395 0.27371 D37 -1.14300 0.00003 0.00000 -0.00387 -0.00387 -1.14687 D38 0.54852 0.00002 0.00000 -0.00855 -0.00855 0.53997 D39 -3.08195 -0.00002 0.00000 -0.00201 -0.00201 -3.08396 D40 1.66116 0.00002 0.00000 0.00223 0.00223 1.66339 D41 -2.93051 0.00002 0.00000 -0.00245 -0.00245 -2.93296 D42 -0.27779 -0.00003 0.00000 0.00409 0.00409 -0.27370 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.009589 0.001800 NO RMS Displacement 0.003005 0.001200 NO Predicted change in Energy=-7.225006D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.534816 1.414697 -0.159020 2 6 0 -3.230224 2.640072 -0.752376 3 6 0 -3.535072 3.865372 -0.159000 4 6 0 -5.789161 3.865135 -0.158519 5 6 0 -6.094009 2.639769 -0.751765 6 6 0 -5.788905 1.414457 -0.158541 7 1 0 -3.325507 0.487741 -0.684857 8 1 0 -3.033904 2.640101 -1.825115 9 1 0 -6.290784 2.639758 -1.824420 10 1 0 -5.778599 1.332310 0.924795 11 1 0 -5.998236 0.487459 -0.684295 12 1 0 -3.544651 1.332553 0.924321 13 1 0 -3.325966 4.792380 -0.684826 14 1 0 -3.544917 3.947499 0.924342 15 1 0 -5.778864 3.947262 0.924818 16 1 0 -5.998695 4.792098 -0.684253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395132 0.000000 3 C 2.450676 1.395131 0.000000 4 C 3.329672 2.898552 2.254089 0.000000 5 C 2.898554 2.863785 2.898557 1.395132 0.000000 6 C 2.254089 2.898555 3.329677 2.450677 1.395131 7 H 1.086076 2.155496 3.424739 4.213479 3.507179 8 H 2.128004 1.090555 2.128003 3.445242 3.242888 9 H 3.445241 3.242885 3.445243 2.128004 1.090555 10 H 2.493191 3.319240 3.553087 2.754792 2.149368 11 H 2.684049 3.507173 4.213479 3.424740 2.155496 12 H 1.086495 2.149368 2.754787 3.553074 3.319232 13 H 3.424739 2.155495 1.086076 2.684048 3.507175 14 H 2.754789 2.149367 1.086495 2.493192 3.319241 15 H 3.553075 3.319231 2.493185 1.086495 2.149368 16 H 4.213479 3.507177 2.684054 1.086076 2.155496 6 7 8 9 10 6 C 0.000000 7 H 2.684054 0.000000 8 H 3.445244 2.453135 0.000000 9 H 2.128003 3.837010 3.256880 0.000000 10 H 1.086495 3.053185 4.099472 3.087059 0.000000 11 H 1.086076 2.672729 3.837004 2.453132 1.830624 12 H 2.493186 1.830624 3.087060 4.099464 2.233948 13 H 4.213480 4.304638 2.453133 3.837004 4.536339 14 H 3.553086 3.821987 3.087059 4.099471 3.439265 15 H 2.754790 4.536331 4.099464 3.087060 2.614952 16 H 3.424740 5.066895 3.837009 2.453134 3.821990 11 12 13 14 15 11 H 0.000000 12 H 3.053180 0.000000 13 H 5.066890 3.821986 0.000000 14 H 4.536338 2.614946 1.830624 0.000000 15 H 3.821989 3.439246 3.053177 2.233947 0.000000 16 H 4.304639 4.536330 2.672729 3.053187 1.830624 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 -1.127036 1.225345 0.178727 2 6 0 -1.431891 0.000009 -0.414576 3 6 0 -1.127054 -1.225331 0.178726 4 6 0 1.127035 -1.225346 0.178726 5 6 0 1.431893 -0.000009 -0.414574 6 6 0 1.127053 1.225332 0.178725 7 1 0 -1.336353 2.152328 -0.347058 8 1 0 -1.628440 0.000011 -1.487272 9 1 0 1.628440 -0.000011 -1.487271 10 1 0 1.116987 1.307471 1.262064 11 1 0 1.336376 2.152311 -0.347065 12 1 0 -1.116961 1.307478 1.262066 13 1 0 -1.336376 -2.152311 -0.347064 14 1 0 -1.116988 -1.307468 1.262064 15 1 0 1.116959 -1.307481 1.262065 16 1 0 1.336353 -2.152328 -0.347060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4078635 3.4908985 2.2422539 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9396882418 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4907055. SCF Done: E(RB3LYP) = -234.492914559 A.U. after 8 cycles Convg = 0.6870D-08 -V/T = 2.0062 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 0.000003077 -0.000003357 0.000006812 2 6 0.000038164 -0.000000605 -0.000020926 3 6 0.000002623 0.000004016 0.000006693 4 6 -0.000003417 0.000003139 0.000006959 5 6 -0.000037402 0.000000427 -0.000021201 6 6 -0.000002899 -0.000003624 0.000006790 7 1 0.000005117 0.000009581 0.000004713 8 1 -0.000004274 -0.000000040 0.000012563 9 1 0.000004094 0.000000056 0.000012781 10 1 -0.000008182 0.000001221 -0.000007437 11 1 -0.000005477 0.000009634 0.000004839 12 1 0.000008520 0.000001195 -0.000007347 13 1 0.000005514 -0.000009599 0.000004830 14 1 0.000008189 -0.000001200 -0.000007426 15 1 -0.000008549 -0.000001236 -0.000007362 16 1 -0.000005097 -0.000009606 0.000004720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038164 RMS 0.000010655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033497 RMS 0.000007694 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 Eigenvalues --- -0.03595 0.00261 0.00791 0.00891 0.01370 Eigenvalues --- 0.01541 0.02748 0.02775 0.03336 0.03454 Eigenvalues --- 0.04154 0.04300 0.04588 0.05252 0.05652 Eigenvalues --- 0.05665 0.05779 0.05847 0.06109 0.06534 Eigenvalues --- 0.07272 0.07588 0.08469 0.11432 0.11575 Eigenvalues --- 0.12681 0.14070 0.19683 0.37843 0.38040 Eigenvalues --- 0.38330 0.38455 0.38771 0.38810 0.38871 Eigenvalues --- 0.38892 0.38985 0.39086 0.42699 0.47160 Eigenvalues --- 0.48117 0.560911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D6 D41 1 0.56505 -0.56496 0.12509 -0.12486 0.12480 D21 D33 D5 D38 D18 1 -0.12472 0.12297 -0.12285 0.12283 -0.12263 RFO step: Lambda0=1.122713034D-14 Lambda=-5.39621025D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017933 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 2.63642 0.00000 0.00000 -0.00001 -0.00001 2.63641 R2 4.25961 0.00003 0.00000 0.00089 0.00089 4.26050 R3 2.05239 -0.00001 0.00000 -0.00003 -0.00003 2.05236 R4 2.05318 -0.00001 0.00000 -0.00002 -0.00002 2.05316 R5 2.63642 0.00000 0.00000 -0.00001 -0.00001 2.63641 R6 2.06085 -0.00001 0.00000 -0.00004 -0.00004 2.06081 R7 4.25961 0.00003 0.00000 0.00089 0.00089 4.26050 R8 2.05239 -0.00001 0.00000 -0.00003 -0.00003 2.05236 R9 2.05318 -0.00001 0.00000 -0.00002 -0.00002 2.05316 R10 2.63642 0.00000 0.00000 -0.00001 -0.00001 2.63641 R11 2.05318 -0.00001 0.00000 -0.00002 -0.00002 2.05316 R12 2.05239 -0.00001 0.00000 -0.00003 -0.00003 2.05236 R13 2.63642 0.00000 0.00000 -0.00001 -0.00001 2.63641 R14 2.06085 -0.00001 0.00000 -0.00004 -0.00004 2.06081 R15 2.05318 -0.00001 0.00000 -0.00002 -0.00002 2.05316 R16 2.05239 -0.00001 0.00000 -0.00003 -0.00003 2.05236 A1 1.79108 0.00001 0.00000 -0.00005 -0.00005 1.79103 A2 2.09630 0.00000 0.00000 0.00001 0.00001 2.09631 A3 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A4 1.76474 0.00000 0.00000 0.00003 0.00003 1.76477 A5 1.56152 0.00000 0.00000 -0.00006 -0.00006 1.56146 A6 2.00421 0.00000 0.00000 0.00003 0.00003 2.00424 A7 2.14457 -0.00002 0.00000 -0.00004 -0.00004 2.14454 A8 2.04618 0.00001 0.00000 0.00004 0.00004 2.04622 A9 2.04618 0.00001 0.00000 0.00004 0.00004 2.04622 A10 1.79108 0.00001 0.00000 -0.00005 -0.00005 1.79103 A11 2.09630 0.00000 0.00000 0.00001 0.00001 2.09630 A12 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A13 1.76474 0.00000 0.00000 0.00004 0.00004 1.76477 A14 1.56153 0.00000 0.00000 -0.00007 -0.00007 1.56146 A15 2.00421 0.00000 0.00000 0.00003 0.00003 2.00424 A16 1.79108 0.00001 0.00000 -0.00005 -0.00005 1.79103 A17 1.56152 0.00000 0.00000 -0.00006 -0.00006 1.56146 A18 1.76474 0.00000 0.00000 0.00003 0.00003 1.76477 A19 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A20 2.09630 0.00000 0.00000 0.00001 0.00001 2.09631 A21 2.00421 0.00000 0.00000 0.00003 0.00003 2.00424 A22 2.14457 -0.00002 0.00000 -0.00004 -0.00004 2.14454 A23 2.04618 0.00001 0.00000 0.00004 0.00004 2.04622 A24 2.04618 0.00001 0.00000 0.00004 0.00004 2.04622 A25 1.79108 0.00001 0.00000 -0.00005 -0.00005 1.79103 A26 1.56153 0.00000 0.00000 -0.00007 -0.00007 1.56146 A27 1.76474 0.00000 0.00000 0.00004 0.00004 1.76477 A28 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A29 2.09630 0.00000 0.00000 0.00001 0.00001 2.09630 A30 2.00421 0.00000 0.00000 0.00003 0.00003 2.00424 D1 1.14688 0.00000 0.00000 0.00012 0.00012 1.14700 D2 -1.66339 0.00000 0.00000 -0.00004 -0.00004 -1.66342 D3 3.08397 0.00000 0.00000 0.00013 0.00013 3.08410 D4 0.27371 0.00001 0.00000 -0.00003 -0.00003 0.27368 D5 -0.53996 -0.00001 0.00000 0.00022 0.00022 -0.53974 D6 2.93296 0.00000 0.00000 0.00007 0.00007 2.93303 D7 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 -2.09740 0.00000 0.00000 0.00002 0.00002 -2.09738 D9 2.17471 0.00000 0.00000 0.00000 0.00000 2.17471 D10 -2.17472 0.00000 0.00000 -0.00001 -0.00001 -2.17472 D11 2.01107 0.00000 0.00000 0.00002 0.00002 2.01109 D12 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D13 2.09739 0.00000 0.00000 -0.00002 -0.00002 2.09736 D14 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D15 -2.01108 0.00000 0.00000 -0.00002 -0.00002 -2.01110 D16 -1.14688 0.00000 0.00000 -0.00012 -0.00012 -1.14699 D17 -3.08396 0.00000 0.00000 -0.00013 -0.00013 -3.08409 D18 0.53997 0.00001 0.00000 -0.00022 -0.00022 0.53974 D19 1.66339 0.00000 0.00000 0.00004 0.00004 1.66343 D20 -0.27369 -0.00001 0.00000 0.00002 0.00002 -0.27367 D21 -2.93295 0.00000 0.00000 -0.00007 -0.00007 -2.93302 D22 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D23 2.09739 0.00000 0.00000 -0.00003 -0.00003 2.09736 D24 -2.17472 0.00000 0.00000 -0.00001 -0.00001 -2.17472 D25 2.17471 0.00000 0.00000 0.00000 0.00000 2.17471 D26 -2.01108 0.00000 0.00000 -0.00002 -0.00002 -2.01110 D27 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D28 -2.09739 0.00000 0.00000 0.00001 0.00001 -2.09738 D29 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D30 2.01108 0.00000 0.00000 0.00001 0.00001 2.01109 D31 1.14687 0.00000 0.00000 0.00013 0.00013 1.14700 D32 -1.66338 0.00000 0.00000 -0.00004 -0.00004 -1.66342 D33 -0.53996 -0.00001 0.00000 0.00023 0.00023 -0.53974 D34 2.93296 0.00000 0.00000 0.00006 0.00006 2.93303 D35 3.08397 0.00000 0.00000 0.00013 0.00013 3.08410 D36 0.27371 0.00001 0.00000 -0.00003 -0.00003 0.27368 D37 -1.14687 0.00000 0.00000 -0.00012 -0.00012 -1.14699 D38 0.53997 0.00001 0.00000 -0.00023 -0.00023 0.53974 D39 -3.08396 0.00000 0.00000 -0.00014 -0.00014 -3.08409 D40 1.66339 0.00000 0.00000 0.00004 0.00004 1.66343 D41 -2.93296 0.00000 0.00000 -0.00007 -0.00007 -2.93302 D42 -0.27370 -0.00001 0.00000 0.00003 0.00003 -0.27367 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000507 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-2.698104D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2541 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0861 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0865 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3951 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0906 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2541 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0861 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0865 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3951 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0865 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0861 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3951 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0865 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0861 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.6215 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.109 -DE/DX = 0.0 ! ! A3 A(2,1,12) 119.5018 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.1123 -DE/DX = 0.0 ! ! A5 A(6,1,12) 89.4688 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.8329 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.8749 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.2377 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.2377 -DE/DX = 0.0 ! ! A10 A(2,3,4) 102.6213 -DE/DX = 0.0 ! ! A11 A(2,3,13) 120.109 -DE/DX = 0.0 ! ! A12 A(2,3,14) 119.5019 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.112 -DE/DX = 0.0 ! ! A14 A(4,3,14) 89.4691 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.833 -DE/DX = 0.0 ! ! A16 A(3,4,5) 102.6215 -DE/DX = 0.0 ! ! A17 A(3,4,15) 89.4687 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.1124 -DE/DX = 0.0 ! ! A19 A(5,4,15) 119.5019 -DE/DX = 0.0 ! ! A20 A(5,4,16) 120.109 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.8329 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.875 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.2376 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.2376 -DE/DX = 0.0 ! ! A25 A(1,6,5) 102.6214 -DE/DX = 0.0 ! ! A26 A(1,6,10) 89.4691 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.112 -DE/DX = 0.0 ! ! A28 A(5,6,10) 119.5019 -DE/DX = 0.0 ! ! A29 A(5,6,11) 120.109 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.8329 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 65.7114 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -95.3051 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6986 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 15.6822 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -30.9373 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 168.0463 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1719 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.6017 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.6022 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.2261 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0003 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1715 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0003 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.2267 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -65.7112 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.698 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 30.9377 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 95.3052 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -15.6815 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -168.0458 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1717 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.602 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.6019 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.2265 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0001 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1717 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.2263 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 65.7111 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -95.3049 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -30.9376 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 168.0464 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6984 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 15.6824 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -65.7109 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 30.9381 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6978 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 95.305 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -168.0459 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -15.6818 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.534816 1.414697 -0.159020 2 6 0 -3.230224 2.640072 -0.752376 3 6 0 -3.535072 3.865372 -0.159000 4 6 0 -5.789161 3.865135 -0.158519 5 6 0 -6.094009 2.639769 -0.751765 6 6 0 -5.788905 1.414457 -0.158541 7 1 0 -3.325507 0.487741 -0.684857 8 1 0 -3.033904 2.640101 -1.825115 9 1 0 -6.290784 2.639758 -1.824420 10 1 0 -5.778599 1.332310 0.924795 11 1 0 -5.998236 0.487459 -0.684295 12 1 0 -3.544651 1.332553 0.924321 13 1 0 -3.325966 4.792380 -0.684826 14 1 0 -3.544917 3.947499 0.924342 15 1 0 -5.778864 3.947262 0.924818 16 1 0 -5.998695 4.792098 -0.684253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395132 0.000000 3 C 2.450676 1.395131 0.000000 4 C 3.329672 2.898552 2.254089 0.000000 5 C 2.898554 2.863785 2.898557 1.395132 0.000000 6 C 2.254089 2.898555 3.329677 2.450677 1.395131 7 H 1.086076 2.155496 3.424739 4.213479 3.507179 8 H 2.128004 1.090555 2.128003 3.445242 3.242888 9 H 3.445241 3.242885 3.445243 2.128004 1.090555 10 H 2.493191 3.319240 3.553087 2.754792 2.149368 11 H 2.684049 3.507173 4.213479 3.424740 2.155496 12 H 1.086495 2.149368 2.754787 3.553074 3.319232 13 H 3.424739 2.155495 1.086076 2.684048 3.507175 14 H 2.754789 2.149367 1.086495 2.493192 3.319241 15 H 3.553075 3.319231 2.493185 1.086495 2.149368 16 H 4.213479 3.507177 2.684054 1.086076 2.155496 6 7 8 9 10 6 C 0.000000 7 H 2.684054 0.000000 8 H 3.445244 2.453135 0.000000 9 H 2.128003 3.837010 3.256880 0.000000 10 H 1.086495 3.053185 4.099472 3.087059 0.000000 11 H 1.086076 2.672729 3.837004 2.453132 1.830624 12 H 2.493186 1.830624 3.087060 4.099464 2.233948 13 H 4.213480 4.304638 2.453133 3.837004 4.536339 14 H 3.553086 3.821987 3.087059 4.099471 3.439265 15 H 2.754790 4.536331 4.099464 3.087060 2.614952 16 H 3.424740 5.066895 3.837009 2.453134 3.821990 11 12 13 14 15 11 H 0.000000 12 H 3.053180 0.000000 13 H 5.066890 3.821986 0.000000 14 H 4.536338 2.614946 1.830624 0.000000 15 H 3.821989 3.439246 3.053177 2.233947 0.000000 16 H 4.304639 4.536330 2.672729 3.053187 1.830624 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 -1.127036 1.225345 0.178727 2 6 0 -1.431891 0.000009 -0.414576 3 6 0 -1.127054 -1.225331 0.178726 4 6 0 1.127035 -1.225346 0.178726 5 6 0 1.431893 -0.000009 -0.414574 6 6 0 1.127053 1.225332 0.178725 7 1 0 -1.336353 2.152328 -0.347058 8 1 0 -1.628440 0.000011 -1.487272 9 1 0 1.628440 -0.000011 -1.487271 10 1 0 1.116987 1.307471 1.262064 11 1 0 1.336376 2.152311 -0.347065 12 1 0 -1.116961 1.307478 1.262066 13 1 0 -1.336376 -2.152311 -0.347064 14 1 0 -1.116988 -1.307468 1.262064 15 1 0 1.116959 -1.307481 1.262065 16 1 0 1.336353 -2.152328 -0.347060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4078635 3.4908985 2.2422539 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18085 -10.18083 -10.18081 -10.18080 -10.17132 Alpha occ. eigenvalues -- -10.17124 -0.79728 -0.76186 -0.68541 -0.64335 Alpha occ. eigenvalues -- -0.56380 -0.52886 -0.47848 -0.45349 -0.43834 Alpha occ. eigenvalues -- -0.40449 -0.38169 -0.36643 -0.35820 -0.33954 Alpha occ. eigenvalues -- -0.33580 -0.22230 -0.21687 Alpha virt. eigenvalues -- 0.00105 0.00724 0.09642 0.11573 0.12806 Alpha virt. eigenvalues -- 0.13161 0.13925 0.17647 0.18759 0.18871 Alpha virt. eigenvalues -- 0.19427 0.23115 0.23352 0.27295 0.33306 Alpha virt. eigenvalues -- 0.36058 0.40869 0.50322 0.52145 0.55827 Alpha virt. eigenvalues -- 0.57276 0.57888 0.60091 0.63296 0.63961 Alpha virt. eigenvalues -- 0.66461 0.67482 0.69160 0.72079 0.72523 Alpha virt. eigenvalues -- 0.81013 0.81023 0.85722 0.87393 0.87401 Alpha virt. eigenvalues -- 0.90604 0.92075 0.95492 0.95502 0.97076 Alpha virt. eigenvalues -- 0.97686 0.99713 1.00945 1.08866 1.11890 Alpha virt. eigenvalues -- 1.15939 1.25758 1.34756 1.45774 1.67397 Alpha virt. eigenvalues -- 1.77642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.074823 0.537850 -0.049774 -0.019656 -0.022480 0.107875 2 C 0.537850 4.799689 0.537850 -0.022480 -0.045379 -0.022480 3 C -0.049774 0.537850 5.074824 0.107875 -0.022480 -0.019656 4 C -0.019656 -0.022480 0.107875 5.074824 0.537850 -0.049774 5 C -0.022480 -0.045379 -0.022480 0.537850 4.799690 0.537849 6 C 0.107875 -0.022480 -0.019656 -0.049774 0.537849 5.074824 7 H 0.364768 -0.026518 0.005107 0.000179 0.000286 -0.006684 8 H -0.051081 0.379439 -0.051081 0.000263 -0.000925 0.000263 9 H 0.000263 -0.000925 0.000263 -0.051081 0.379439 -0.051081 10 H -0.011980 -0.001242 0.000942 -0.008010 -0.041021 0.375182 11 H -0.006684 0.000286 0.000179 0.005107 -0.026518 0.364768 12 H 0.375182 -0.041021 -0.008010 0.000942 -0.001242 -0.011980 13 H 0.005107 -0.026518 0.364768 -0.006684 0.000286 0.000179 14 H -0.008010 -0.041021 0.375182 -0.011980 -0.001242 0.000942 15 H 0.000942 -0.001242 -0.011980 0.375182 -0.041021 -0.008010 16 H 0.000179 0.000286 -0.006684 0.364768 -0.026518 0.005107 7 8 9 10 11 12 1 C 0.364768 -0.051081 0.000263 -0.011980 -0.006684 0.375182 2 C -0.026518 0.379439 -0.000925 -0.001242 0.000286 -0.041021 3 C 0.005107 -0.051081 0.000263 0.000942 0.000179 -0.008010 4 C 0.000179 0.000263 -0.051081 -0.008010 0.005107 0.000942 5 C 0.000286 -0.000925 0.379439 -0.041021 -0.026518 -0.001242 6 C -0.006684 0.000263 -0.051081 0.375182 0.364768 -0.011980 7 H 0.585585 -0.006785 0.000043 0.000705 -0.001355 -0.041676 8 H -0.006785 0.616148 -0.000244 -0.000039 0.000043 0.005331 9 H 0.000043 -0.000244 0.616149 0.005331 -0.006785 -0.000039 10 H 0.000705 -0.000039 0.005331 0.591995 -0.041676 -0.003650 11 H -0.001355 0.000043 -0.006785 -0.041676 0.585585 0.000705 12 H -0.041676 0.005331 -0.000039 -0.003650 0.000705 0.591995 13 H -0.000212 -0.006785 0.000043 -0.000007 -0.000001 -0.000001 14 H -0.000001 0.005331 -0.000039 -0.000108 -0.000007 0.004592 15 H -0.000007 -0.000039 0.005331 0.004592 -0.000001 -0.000108 16 H -0.000001 0.000043 -0.006785 -0.000001 -0.000212 -0.000007 13 14 15 16 1 C 0.005107 -0.008010 0.000942 0.000179 2 C -0.026518 -0.041021 -0.001242 0.000286 3 C 0.364768 0.375182 -0.011980 -0.006684 4 C -0.006684 -0.011980 0.375182 0.364768 5 C 0.000286 -0.001242 -0.041021 -0.026518 6 C 0.000179 0.000942 -0.008010 0.005107 7 H -0.000212 -0.000001 -0.000007 -0.000001 8 H -0.006785 0.005331 -0.000039 0.000043 9 H 0.000043 -0.000039 0.005331 -0.006785 10 H -0.000007 -0.000108 0.004592 -0.000001 11 H -0.000001 -0.000007 -0.000001 -0.000212 12 H -0.000001 0.004592 -0.000108 -0.000007 13 H 0.585585 -0.041676 0.000705 -0.001355 14 H -0.041676 0.591994 -0.003650 0.000705 15 H 0.000705 -0.003650 0.591995 -0.041676 16 H -0.001355 0.000705 -0.041676 0.585585 Mulliken atomic charges: 1 1 C -0.297324 2 C -0.026573 3 C -0.297324 4 C -0.297324 5 C -0.026573 6 C -0.297324 7 H 0.126565 8 H 0.110118 9 H 0.110117 10 H 0.128987 11 H 0.126566 12 H 0.128986 13 H 0.126566 14 H 0.128987 15 H 0.128986 16 H 0.126565 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041772 2 C 0.083545 3 C -0.041772 4 C -0.041772 5 C 0.083544 6 C -0.041772 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 613.4691 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0704 Tot= 0.0704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7171 YY= -35.6253 ZZ= -35.7484 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6869 YY= 2.4050 ZZ= 2.2819 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 1.0679 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5759 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3516 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -448.2680 YYYY= -321.2218 ZZZZ= -95.4516 XXXY= 0.0003 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.5316 XXZZ= -80.6144 YYZZ= -70.6871 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.239396882418D+02 E-N=-9.907519532194D+02 KE= 2.330405653441D+02 1|1|UNPC-CH-135-26|FTS|RB3LYP|6-31G|C6H10|LW507|19-Feb-2010|0||# opt=( calcfc,ts,noeigen) freq b3lyp/6-31g geom=connectivity||Title Card Requ ired||0,1|C,-3.5348164134,1.4146966033,-0.1590196695|C,-3.2302242625,2 .6400716341,-0.7523762878|C,-3.5350720971,3.8653724139,-0.158999722|C, -5.7891611666,3.8651345723,-0.1585189233|C,-6.0940087519,2.6397690344, -0.7517646596|C,-5.7889053962,1.4144571168,-0.1585408559|H,-3.32550671 43,0.4877414366,-0.6848570224|H,-3.0339040935,2.6401010499,-1.82511462 41|H,-6.2907835902,2.6397577977,-1.8244200515|H,-5.7785991377,1.332310 3629,0.9247949358|H,-5.9982360906,0.4874594124,-0.6842949673|H,-3.5446 508243,1.3325530158,0.9243205946|H,-3.3259657691,4.7923798889,-0.68482 57403|H,-3.5449168318,3.947498542,0.9243418709|H,-5.7788642679,3.94726 19879,0.9248183192|H,-5.9986947529,4.7920980211,-0.6842526267||Version =IA32W-G09RevA.02|State=1-A|HF=-234.4929146|RMSD=6.870e-009|RMSF=1.065 e-005|Dipole=0.0000089,-0.0000003,0.0277151|Quadrupole=-3.484573,1.788 0542,1.6965188,-0.0005556,0.0011026,0.0000012|PG=C01 [X(C6H10)]||@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 6 minutes 3.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 19 20:26:53 2010. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G Freq ----------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=1,6=6,11=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=4,11=1,18=20,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: H:\3rd year - hunt\physical comp\Boat_opt_ts_B3LYP.chk Charge = 0 Multiplicity = 1 C,0,-3.5348164134,1.4146966033,-0.1590196695 C,0,-3.2302242625,2.6400716341,-0.7523762878 C,0,-3.5350720971,3.8653724139,-0.158999722 C,0,-5.7891611666,3.8651345723,-0.1585189233 C,0,-6.0940087519,2.6397690344,-0.7517646596 C,0,-5.7889053962,1.4144571168,-0.1585408559 H,0,-3.3255067143,0.4877414366,-0.6848570224 H,0,-3.0339040935,2.6401010499,-1.8251146241 H,0,-6.2907835902,2.6397577977,-1.8244200515 H,0,-5.7785991377,1.3323103629,0.9247949358 H,0,-5.9982360906,0.4874594124,-0.6842949673 H,0,-3.5446508243,1.3325530158,0.9243205946 H,0,-3.3259657691,4.7923798889,-0.6848257403 H,0,-3.5449168318,3.947498542,0.9243418709 H,0,-5.7788642679,3.9472619879,0.9248183192 H,0,-5.9986947529,4.7920980211,-0.6842526267 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2541 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0865 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3951 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0906 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2541 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0861 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0865 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3951 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0865 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0861 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3951 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0865 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0861 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 102.6215 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.109 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 119.5018 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.1123 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 89.4688 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.8329 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.8749 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.2377 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.2377 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 102.6213 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 120.109 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 119.5019 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.112 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 89.4691 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.833 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 102.6215 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 89.4687 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.1124 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 119.5019 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 120.109 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.8329 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.875 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.2376 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.2376 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 102.6214 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 89.4691 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.112 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 119.5019 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 120.109 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.8329 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 65.7114 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -95.3051 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6986 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 15.6822 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -30.9373 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 168.0463 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0002 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1719 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.6017 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.6022 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.2261 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0003 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1715 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0003 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.2267 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -65.7112 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.698 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 30.9377 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 95.3052 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -15.6815 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -168.0458 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1717 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.602 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.6019 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.2265 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0001 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1717 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.2263 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 65.7111 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -95.3049 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -30.9376 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 168.0464 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6984 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 15.6824 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -65.7109 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 30.9381 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6978 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 95.305 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -168.0459 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -15.6818 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 -3.534816 1.414697 -0.159020 2 6 0 -3.230224 2.640072 -0.752376 3 6 0 -3.535072 3.865372 -0.159000 4 6 0 -5.789161 3.865135 -0.158519 5 6 0 -6.094009 2.639769 -0.751765 6 6 0 -5.788905 1.414457 -0.158541 7 1 0 -3.325507 0.487741 -0.684857 8 1 0 -3.033904 2.640101 -1.825115 9 1 0 -6.290784 2.639758 -1.824420 10 1 0 -5.778599 1.332310 0.924795 11 1 0 -5.998236 0.487459 -0.684295 12 1 0 -3.544651 1.332553 0.924321 13 1 0 -3.325966 4.792380 -0.684826 14 1 0 -3.544917 3.947499 0.924342 15 1 0 -5.778864 3.947262 0.924818 16 1 0 -5.998695 4.792098 -0.684253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395132 0.000000 3 C 2.450676 1.395131 0.000000 4 C 3.329672 2.898552 2.254089 0.000000 5 C 2.898554 2.863785 2.898557 1.395132 0.000000 6 C 2.254089 2.898555 3.329677 2.450677 1.395131 7 H 1.086076 2.155496 3.424739 4.213479 3.507179 8 H 2.128004 1.090555 2.128003 3.445242 3.242888 9 H 3.445241 3.242885 3.445243 2.128004 1.090555 10 H 2.493191 3.319240 3.553087 2.754792 2.149368 11 H 2.684049 3.507173 4.213479 3.424740 2.155496 12 H 1.086495 2.149368 2.754787 3.553074 3.319232 13 H 3.424739 2.155495 1.086076 2.684048 3.507175 14 H 2.754789 2.149367 1.086495 2.493192 3.319241 15 H 3.553075 3.319231 2.493185 1.086495 2.149368 16 H 4.213479 3.507177 2.684054 1.086076 2.155496 6 7 8 9 10 6 C 0.000000 7 H 2.684054 0.000000 8 H 3.445244 2.453135 0.000000 9 H 2.128003 3.837010 3.256880 0.000000 10 H 1.086495 3.053185 4.099472 3.087059 0.000000 11 H 1.086076 2.672729 3.837004 2.453132 1.830624 12 H 2.493186 1.830624 3.087060 4.099464 2.233948 13 H 4.213480 4.304638 2.453133 3.837004 4.536339 14 H 3.553086 3.821987 3.087059 4.099471 3.439265 15 H 2.754790 4.536331 4.099464 3.087060 2.614952 16 H 3.424740 5.066895 3.837009 2.453134 3.821990 11 12 13 14 15 11 H 0.000000 12 H 3.053180 0.000000 13 H 5.066890 3.821986 0.000000 14 H 4.536338 2.614946 1.830624 0.000000 15 H 3.821989 3.439246 3.053177 2.233947 0.000000 16 H 4.304639 4.536330 2.672729 3.053187 1.830624 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 -1.127036 1.225345 0.178727 2 6 0 -1.431891 0.000009 -0.414576 3 6 0 -1.127054 -1.225331 0.178726 4 6 0 1.127035 -1.225346 0.178726 5 6 0 1.431893 -0.000009 -0.414574 6 6 0 1.127053 1.225332 0.178725 7 1 0 -1.336353 2.152328 -0.347058 8 1 0 -1.628440 0.000011 -1.487272 9 1 0 1.628440 -0.000011 -1.487271 10 1 0 1.116987 1.307471 1.262064 11 1 0 1.336376 2.152311 -0.347065 12 1 0 -1.116961 1.307478 1.262066 13 1 0 -1.336376 -2.152311 -0.347064 14 1 0 -1.116988 -1.307468 1.262064 15 1 0 1.116959 -1.307481 1.262065 16 1 0 1.336353 -2.152328 -0.347060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4078635 3.4908985 2.2422539 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9396882418 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\3rd year - hunt\physical comp\B oat_opt_ts_B3LYP.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) 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=4907055. SCF Done: E(RB3LYP) = -234.492914559 A.U. after 1 cycles Convg = 0.2166D-08 -V/T = 2.0062 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4654508. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D+02 9.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D+01 8.48D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-01 7.65D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.76D-05 2.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-08 3.23D-05. 19 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-11 1.10D-06. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.96D-15 2.17D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 69.59 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18085 -10.18083 -10.18081 -10.18080 -10.17132 Alpha occ. eigenvalues -- -10.17124 -0.79728 -0.76186 -0.68541 -0.64335 Alpha occ. eigenvalues -- -0.56380 -0.52886 -0.47848 -0.45349 -0.43834 Alpha occ. eigenvalues -- -0.40449 -0.38169 -0.36643 -0.35820 -0.33954 Alpha occ. eigenvalues -- -0.33580 -0.22230 -0.21687 Alpha virt. eigenvalues -- 0.00105 0.00724 0.09642 0.11573 0.12806 Alpha virt. eigenvalues -- 0.13161 0.13925 0.17647 0.18759 0.18871 Alpha virt. eigenvalues -- 0.19427 0.23115 0.23352 0.27295 0.33306 Alpha virt. eigenvalues -- 0.36058 0.40869 0.50322 0.52145 0.55827 Alpha virt. eigenvalues -- 0.57276 0.57888 0.60091 0.63296 0.63961 Alpha virt. eigenvalues -- 0.66461 0.67482 0.69160 0.72079 0.72523 Alpha virt. eigenvalues -- 0.81013 0.81023 0.85722 0.87393 0.87401 Alpha virt. eigenvalues -- 0.90604 0.92075 0.95492 0.95502 0.97076 Alpha virt. eigenvalues -- 0.97686 0.99713 1.00945 1.08866 1.11890 Alpha virt. eigenvalues -- 1.15939 1.25758 1.34756 1.45774 1.67397 Alpha virt. eigenvalues -- 1.77642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.074823 0.537850 -0.049774 -0.019656 -0.022480 0.107875 2 C 0.537850 4.799689 0.537850 -0.022480 -0.045379 -0.022480 3 C -0.049774 0.537850 5.074823 0.107875 -0.022480 -0.019656 4 C -0.019656 -0.022480 0.107875 5.074824 0.537850 -0.049774 5 C -0.022480 -0.045379 -0.022480 0.537850 4.799690 0.537849 6 C 0.107875 -0.022480 -0.019656 -0.049774 0.537849 5.074824 7 H 0.364768 -0.026518 0.005107 0.000179 0.000286 -0.006684 8 H -0.051081 0.379439 -0.051081 0.000263 -0.000925 0.000263 9 H 0.000263 -0.000925 0.000263 -0.051081 0.379439 -0.051081 10 H -0.011980 -0.001242 0.000942 -0.008010 -0.041021 0.375182 11 H -0.006684 0.000286 0.000179 0.005107 -0.026518 0.364768 12 H 0.375182 -0.041021 -0.008010 0.000942 -0.001242 -0.011980 13 H 0.005107 -0.026518 0.364768 -0.006684 0.000286 0.000179 14 H -0.008010 -0.041021 0.375182 -0.011980 -0.001242 0.000942 15 H 0.000942 -0.001242 -0.011980 0.375182 -0.041021 -0.008010 16 H 0.000179 0.000286 -0.006684 0.364768 -0.026518 0.005107 7 8 9 10 11 12 1 C 0.364768 -0.051081 0.000263 -0.011980 -0.006684 0.375182 2 C -0.026518 0.379439 -0.000925 -0.001242 0.000286 -0.041021 3 C 0.005107 -0.051081 0.000263 0.000942 0.000179 -0.008010 4 C 0.000179 0.000263 -0.051081 -0.008010 0.005107 0.000942 5 C 0.000286 -0.000925 0.379439 -0.041021 -0.026518 -0.001242 6 C -0.006684 0.000263 -0.051081 0.375182 0.364768 -0.011980 7 H 0.585585 -0.006785 0.000043 0.000705 -0.001355 -0.041676 8 H -0.006785 0.616148 -0.000244 -0.000039 0.000043 0.005331 9 H 0.000043 -0.000244 0.616149 0.005331 -0.006785 -0.000039 10 H 0.000705 -0.000039 0.005331 0.591995 -0.041676 -0.003650 11 H -0.001355 0.000043 -0.006785 -0.041676 0.585585 0.000705 12 H -0.041676 0.005331 -0.000039 -0.003650 0.000705 0.591995 13 H -0.000212 -0.006785 0.000043 -0.000007 -0.000001 -0.000001 14 H -0.000001 0.005331 -0.000039 -0.000108 -0.000007 0.004592 15 H -0.000007 -0.000039 0.005331 0.004592 -0.000001 -0.000108 16 H -0.000001 0.000043 -0.006785 -0.000001 -0.000212 -0.000007 13 14 15 16 1 C 0.005107 -0.008010 0.000942 0.000179 2 C -0.026518 -0.041021 -0.001242 0.000286 3 C 0.364768 0.375182 -0.011980 -0.006684 4 C -0.006684 -0.011980 0.375182 0.364768 5 C 0.000286 -0.001242 -0.041021 -0.026518 6 C 0.000179 0.000942 -0.008010 0.005107 7 H -0.000212 -0.000001 -0.000007 -0.000001 8 H -0.006785 0.005331 -0.000039 0.000043 9 H 0.000043 -0.000039 0.005331 -0.006785 10 H -0.000007 -0.000108 0.004592 -0.000001 11 H -0.000001 -0.000007 -0.000001 -0.000212 12 H -0.000001 0.004592 -0.000108 -0.000007 13 H 0.585585 -0.041676 0.000705 -0.001355 14 H -0.041676 0.591994 -0.003650 0.000705 15 H 0.000705 -0.003650 0.591995 -0.041676 16 H -0.001355 0.000705 -0.041676 0.585585 Mulliken atomic charges: 1 1 C -0.297324 2 C -0.026573 3 C -0.297324 4 C -0.297324 5 C -0.026573 6 C -0.297324 7 H 0.126565 8 H 0.110118 9 H 0.110117 10 H 0.128987 11 H 0.126566 12 H 0.128986 13 H 0.126566 14 H 0.128987 15 H 0.128986 16 H 0.126565 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041772 2 C 0.083545 3 C -0.041772 4 C -0.041772 5 C 0.083544 6 C -0.041772 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.061275 2 C -0.111673 3 C 0.061275 4 C 0.061276 5 C -0.111674 6 C 0.061276 7 H -0.002125 8 H 0.006739 9 H 0.006739 10 H -0.006684 11 H -0.002125 12 H -0.006684 13 H -0.002125 14 H -0.006684 15 H -0.006684 16 H -0.002125 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052467 2 C -0.104934 3 C 0.052467 4 C 0.052467 5 C -0.104935 6 C 0.052468 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): = 613.4691 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0704 Tot= 0.0704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7171 YY= -35.6253 ZZ= -35.7484 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6869 YY= 2.4050 ZZ= 2.2819 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 1.0679 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5759 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3516 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -448.2680 YYYY= -321.2218 ZZZZ= -95.4516 XXXY= 0.0003 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.5316 XXZZ= -80.6144 YYZZ= -70.6871 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.239396882418D+02 E-N=-9.907519532368D+02 KE= 2.330405653787D+02 Exact polarizability: 72.531 0.000 81.469 0.000 0.000 54.757 Approx polarizability: 120.985 0.000 141.835 0.000 0.000 78.700 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 --- -504.5205 -13.2772 -0.0003 0.0003 0.0007 12.6324 Low frequencies --- 19.8730 136.1024 261.5709 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5587827 0.9958472 0.6131650 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 -- -504.5197 136.0662 261.5709 Red. masses -- 8.9650 2.2860 6.7438 Frc consts -- 1.3445 0.0249 0.2719 IR Inten -- 1.3283 0.0000 0.2656 Atom AN X Y Z X Y Z X Y Z 1 6 0.42 0.03 0.01 0.01 -0.04 0.16 0.34 -0.01 -0.01 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.16 0.00 0.02 3 6 -0.42 0.03 -0.01 -0.01 -0.04 -0.16 0.34 0.01 -0.01 4 6 0.42 0.03 -0.01 -0.01 0.04 0.16 -0.34 0.01 -0.01 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 -0.16 0.00 0.02 6 6 -0.42 0.03 0.01 0.01 0.04 -0.16 -0.34 -0.01 -0.01 7 1 0.22 -0.01 0.02 -0.04 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 0.00 0.00 0.00 0.19 0.00 0.21 0.00 0.01 9 1 0.00 0.00 0.00 0.00 -0.19 0.00 -0.21 0.00 0.01 10 1 0.14 0.03 0.03 0.11 0.22 -0.18 -0.13 0.02 -0.01 11 1 -0.22 -0.01 0.02 -0.04 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.14 0.03 0.03 0.11 -0.22 0.18 0.13 0.02 -0.01 13 1 -0.22 -0.01 -0.02 0.04 0.04 -0.33 0.28 0.02 -0.01 14 1 0.14 0.03 -0.03 -0.11 -0.22 -0.18 0.13 -0.02 -0.01 15 1 -0.14 0.03 -0.03 -0.11 0.22 0.18 -0.13 -0.02 -0.01 16 1 0.22 -0.01 -0.02 0.04 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 331.5769 381.3032 403.9400 Red. masses -- 4.3826 2.0418 2.0706 Frc consts -- 0.2839 0.1749 0.1991 IR Inten -- 0.0000 4.2890 0.2526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.16 0.04 -0.07 0.00 0.08 -0.05 -0.03 0.04 2 6 0.00 0.13 0.00 0.15 0.00 0.00 0.17 0.00 -0.10 3 6 0.20 0.16 -0.04 -0.07 0.00 0.08 -0.05 0.03 0.04 4 6 0.20 -0.16 0.04 -0.07 0.00 -0.08 0.05 0.03 0.04 5 6 0.00 -0.13 0.00 0.15 0.00 0.00 -0.17 0.00 -0.10 6 6 -0.20 -0.16 -0.04 -0.07 0.00 -0.08 0.05 -0.03 0.04 7 1 -0.25 0.15 0.04 -0.01 0.00 0.06 0.07 0.02 0.09 8 1 0.00 0.16 0.00 0.53 0.00 -0.07 0.52 0.00 -0.16 9 1 0.00 -0.16 0.00 0.53 0.00 0.07 -0.52 0.00 -0.16 10 1 -0.22 -0.16 -0.04 -0.27 0.02 -0.09 0.20 -0.14 0.06 11 1 -0.25 -0.15 -0.04 -0.01 0.00 -0.06 -0.07 0.02 0.09 12 1 -0.22 0.16 0.04 -0.27 -0.02 0.09 -0.20 -0.14 0.06 13 1 0.25 0.15 -0.04 -0.01 0.00 0.06 0.07 -0.02 0.09 14 1 0.22 0.16 -0.04 -0.27 0.02 0.09 -0.20 0.14 0.06 15 1 0.22 -0.16 0.04 -0.27 -0.02 -0.09 0.20 0.14 0.06 16 1 0.25 -0.15 0.04 -0.01 0.00 -0.06 -0.07 -0.02 0.09 7 8 9 A A A Frequencies -- 415.8681 445.0304 751.6756 Red. masses -- 1.7325 1.8172 1.3831 Frc consts -- 0.1765 0.2120 0.4604 IR Inten -- 3.0965 0.1674 0.1184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.03 -0.03 0.09 -0.03 0.00 -0.03 0.01 2 6 0.02 0.00 0.12 0.09 0.00 0.10 -0.12 0.00 0.00 3 6 -0.01 -0.09 -0.03 -0.03 -0.09 -0.03 0.00 0.03 0.01 4 6 -0.01 0.09 0.03 0.03 -0.09 -0.03 0.00 0.03 0.01 5 6 0.02 0.00 -0.12 -0.09 0.00 0.10 0.12 0.00 0.00 6 6 -0.01 -0.09 0.03 0.03 0.09 -0.03 0.00 -0.03 0.01 7 1 0.02 -0.04 -0.28 0.00 -0.04 -0.26 0.39 -0.02 -0.12 8 1 0.08 0.00 0.11 0.23 0.00 0.07 0.21 0.00 -0.06 9 1 0.08 0.00 -0.11 -0.23 0.00 0.07 -0.21 0.00 -0.06 10 1 -0.07 -0.37 0.06 0.10 0.35 -0.05 0.22 0.07 0.01 11 1 0.02 0.04 0.28 0.00 -0.04 -0.26 -0.39 -0.02 -0.12 12 1 -0.07 0.37 -0.06 -0.10 0.35 -0.05 -0.22 0.07 0.01 13 1 0.02 0.04 -0.28 0.00 0.04 -0.26 0.39 0.02 -0.12 14 1 -0.07 -0.37 -0.06 -0.10 -0.35 -0.05 -0.22 -0.07 0.01 15 1 -0.07 0.37 0.06 0.10 -0.35 -0.05 0.22 -0.07 0.01 16 1 0.02 -0.04 0.28 0.00 0.04 -0.26 -0.39 0.02 -0.12 10 11 12 A A A Frequencies -- 776.2319 785.6435 842.5087 Red. masses -- 1.4131 1.0953 1.0930 Frc consts -- 0.5017 0.3983 0.4571 IR Inten -- 37.2528 1.3400 15.1662 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 0.12 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 0.12 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 -0.41 -0.01 0.06 0.28 -0.06 -0.18 -0.39 -0.05 0.02 8 1 -0.30 0.00 0.07 0.00 0.04 0.00 0.00 -0.05 0.00 9 1 -0.30 0.00 -0.07 0.00 0.04 0.00 0.00 -0.05 0.00 10 1 0.14 0.02 0.02 0.32 0.16 0.03 0.30 0.06 0.02 11 1 -0.41 0.01 -0.06 -0.28 -0.06 -0.18 0.39 -0.05 0.02 12 1 0.14 -0.02 -0.02 -0.32 0.16 0.03 -0.30 0.06 0.02 13 1 -0.41 0.01 0.06 -0.28 -0.06 0.18 0.39 -0.05 -0.02 14 1 0.14 0.02 -0.02 0.32 0.16 -0.03 0.30 0.06 -0.02 15 1 0.14 -0.02 0.02 -0.32 0.16 -0.03 -0.30 0.06 -0.02 16 1 -0.41 -0.01 -0.06 0.28 -0.06 0.18 -0.39 -0.05 -0.02 13 14 15 A A A Frequencies -- 857.7189 974.5219 992.0115 Red. masses -- 1.1382 1.1025 1.2405 Frc consts -- 0.4933 0.6169 0.7193 IR Inten -- 0.0000 0.0000 3.5894 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.05 0.01 -0.02 0.04 -0.05 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.07 0.00 0.00 3 6 -0.01 0.02 0.05 -0.01 -0.02 -0.04 -0.05 0.02 0.00 4 6 -0.01 -0.02 -0.05 -0.01 0.02 0.04 0.05 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.00 6 6 0.01 -0.02 0.05 0.01 0.02 -0.04 0.05 -0.02 0.00 7 1 -0.32 0.05 0.14 -0.16 -0.18 -0.19 0.34 0.02 -0.07 8 1 0.00 -0.08 0.00 0.00 0.23 0.00 -0.23 0.00 0.06 9 1 0.00 0.08 0.00 0.00 -0.23 0.00 0.23 0.00 0.06 10 1 0.32 0.11 0.05 0.17 -0.31 -0.01 -0.31 0.02 -0.01 11 1 -0.32 -0.05 -0.14 -0.16 0.18 0.19 -0.34 0.02 -0.07 12 1 0.32 -0.11 -0.05 0.17 0.31 0.01 0.31 0.02 -0.01 13 1 0.32 0.05 -0.14 0.16 -0.18 0.19 0.34 -0.02 -0.07 14 1 -0.32 -0.11 0.05 -0.17 0.31 -0.01 0.31 -0.02 -0.01 15 1 -0.32 0.11 -0.05 -0.17 -0.31 0.01 -0.31 -0.02 -0.01 16 1 0.32 -0.05 0.14 0.16 0.18 -0.19 -0.34 -0.02 -0.07 16 17 18 A A A Frequencies -- 1002.4257 1029.9623 1030.2078 Red. masses -- 1.0974 1.2485 1.4301 Frc consts -- 0.6497 0.7804 0.8942 IR Inten -- 0.3015 0.0000 2.6556 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.04 -0.07 -0.01 0.00 0.07 -0.05 -0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 0.00 0.03 3 6 -0.01 -0.02 -0.04 0.07 -0.01 0.00 0.07 0.05 -0.01 4 6 0.01 -0.02 -0.04 0.07 0.01 0.00 0.07 -0.05 0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 0.00 -0.03 6 6 -0.01 -0.02 0.04 -0.07 0.01 0.00 0.07 0.05 0.01 7 1 -0.13 -0.17 -0.18 0.33 0.05 -0.04 -0.34 -0.15 -0.04 8 1 0.00 0.26 0.00 0.00 -0.01 0.00 0.16 0.00 -0.01 9 1 0.00 0.26 0.00 0.00 0.01 0.00 0.16 0.00 0.01 10 1 -0.23 0.28 0.01 0.36 -0.01 0.01 -0.29 0.00 0.00 11 1 0.13 -0.17 -0.18 0.33 -0.05 0.04 -0.34 0.15 0.04 12 1 0.23 0.28 0.01 0.36 0.01 -0.01 -0.29 0.00 0.00 13 1 0.13 -0.17 0.18 -0.33 0.05 0.04 -0.34 0.15 -0.04 14 1 -0.23 0.28 -0.01 -0.36 0.01 0.01 -0.29 0.00 0.00 15 1 0.23 0.28 -0.01 -0.36 -0.01 -0.01 -0.29 0.00 0.00 16 1 -0.13 -0.17 0.18 -0.33 -0.05 -0.04 -0.34 -0.15 0.04 19 20 21 A A A Frequencies -- 1047.2212 1049.4883 1082.5390 Red. masses -- 1.4587 1.3339 1.4393 Frc consts -- 0.9425 0.8656 0.9938 IR Inten -- 0.1428 52.0859 8.7279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.01 0.01 0.07 -0.03 0.04 0.09 0.00 2 6 -0.06 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 -0.01 3 6 -0.01 -0.09 -0.01 0.01 -0.07 -0.03 0.04 -0.09 0.00 4 6 0.01 -0.09 -0.01 0.01 0.07 0.03 0.04 0.09 0.00 5 6 0.06 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 0.01 6 6 0.01 0.09 -0.01 0.01 -0.07 0.03 0.04 -0.09 0.00 7 1 0.09 0.24 0.21 -0.16 0.14 0.17 0.04 0.21 0.19 8 1 0.37 0.00 -0.08 0.49 0.00 -0.10 -0.27 0.00 0.03 9 1 -0.37 0.00 -0.08 0.49 0.00 0.10 -0.27 0.00 -0.03 10 1 -0.23 -0.08 0.00 0.20 0.06 0.02 -0.34 0.09 -0.03 11 1 -0.09 0.24 0.21 -0.16 -0.14 -0.17 0.04 -0.21 -0.19 12 1 0.23 -0.08 0.00 0.20 -0.06 -0.02 -0.34 -0.09 0.03 13 1 0.09 -0.24 0.21 -0.16 -0.14 0.17 0.04 -0.21 0.19 14 1 0.23 0.08 0.00 0.20 0.06 -0.02 -0.34 0.09 0.03 15 1 -0.23 0.08 0.00 0.20 -0.06 0.02 -0.34 -0.09 -0.03 16 1 -0.09 -0.24 0.21 -0.16 0.14 -0.17 0.04 0.21 -0.19 22 23 24 A A A Frequencies -- 1085.6850 1300.2146 1308.3263 Red. masses -- 1.3644 2.2220 2.0807 Frc consts -- 0.9475 2.2132 2.0985 IR Inten -- 0.1025 0.8651 0.2884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.01 -0.03 -0.03 -0.09 -0.02 -0.03 -0.09 2 6 -0.04 0.00 0.05 0.05 0.00 0.18 0.04 0.00 0.17 3 6 -0.01 0.08 -0.01 -0.03 0.03 -0.09 -0.02 0.03 -0.09 4 6 0.01 0.08 -0.01 -0.03 -0.03 0.09 0.02 0.03 -0.09 5 6 0.04 0.00 0.05 0.05 0.00 -0.18 -0.04 0.00 0.17 6 6 0.01 -0.08 -0.01 -0.03 0.03 0.09 0.02 -0.03 -0.09 7 1 -0.14 -0.17 -0.11 0.11 0.03 0.01 0.08 0.05 0.03 8 1 0.44 0.00 -0.04 0.06 0.00 0.18 0.04 0.00 0.18 9 1 -0.44 0.00 -0.04 0.06 0.00 -0.18 -0.04 0.00 0.18 10 1 -0.28 0.04 -0.03 -0.05 0.43 0.07 0.15 -0.41 -0.06 11 1 0.14 -0.17 -0.11 0.11 -0.03 -0.01 -0.08 0.05 0.03 12 1 0.28 0.04 -0.03 -0.05 -0.43 -0.07 -0.15 -0.41 -0.06 13 1 -0.14 0.17 -0.11 0.11 -0.03 0.01 0.08 -0.05 0.03 14 1 0.28 -0.04 -0.03 -0.05 0.43 -0.07 -0.15 0.41 -0.06 15 1 -0.28 -0.04 -0.03 -0.05 -0.43 0.07 0.15 0.41 -0.06 16 1 0.14 0.17 -0.11 0.11 0.03 -0.01 -0.08 -0.05 0.03 25 26 27 A A A Frequencies -- 1310.7543 1333.2054 1474.6029 Red. masses -- 1.3908 1.2552 1.3221 Frc consts -- 1.4079 1.3145 1.6938 IR Inten -- 0.3292 0.0000 6.9162 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.05 -0.02 -0.04 -0.05 0.01 -0.01 0.03 2 6 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.11 0.00 3 6 -0.01 -0.04 0.05 0.02 -0.04 0.05 -0.01 -0.01 -0.03 4 6 0.01 -0.04 0.05 0.02 0.04 -0.05 0.01 -0.01 -0.03 5 6 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 -0.01 -0.04 -0.05 -0.02 0.04 0.05 -0.01 -0.01 0.03 7 1 -0.06 -0.07 -0.06 0.01 -0.04 -0.05 -0.06 -0.20 -0.27 8 1 0.00 0.57 0.00 0.00 0.64 0.00 0.00 -0.40 0.00 9 1 0.00 0.57 0.00 0.00 -0.64 0.00 0.00 -0.40 0.00 10 1 0.16 -0.20 -0.04 -0.03 0.19 0.05 -0.01 -0.21 0.03 11 1 0.06 -0.07 -0.06 0.01 0.04 0.05 0.06 -0.20 -0.27 12 1 -0.16 -0.20 -0.04 -0.03 -0.19 -0.05 0.01 -0.21 0.03 13 1 0.06 -0.07 0.06 -0.01 -0.04 0.05 0.06 -0.20 0.27 14 1 0.16 -0.20 0.04 0.03 -0.19 0.05 -0.01 -0.21 -0.03 15 1 -0.16 -0.20 0.04 0.03 0.19 -0.05 0.01 -0.21 -0.03 16 1 -0.06 -0.07 0.06 -0.01 0.04 -0.05 -0.06 -0.20 0.27 28 29 30 A A A Frequencies -- 1484.0251 1551.7520 1565.2183 Red. masses -- 1.1799 1.3073 1.2702 Frc consts -- 1.5310 1.8547 1.8334 IR Inten -- 0.0000 0.0531 7.1078 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 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 0.03 0.02 0.00 0.03 3 6 0.00 0.01 -0.02 -0.01 0.07 -0.04 -0.01 0.06 -0.04 4 6 0.00 -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 -0.03 -0.02 0.00 0.03 6 6 0.00 -0.01 -0.02 -0.01 0.07 0.04 0.01 -0.06 -0.04 7 1 -0.03 -0.20 -0.31 0.03 0.16 0.33 0.02 0.16 0.33 8 1 0.00 -0.25 0.00 0.00 0.00 0.04 0.00 0.00 0.04 9 1 0.00 0.25 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 10 1 0.04 0.28 -0.03 -0.04 -0.31 0.06 0.06 0.32 -0.06 11 1 -0.03 0.20 0.31 0.03 -0.16 -0.33 -0.02 0.16 0.33 12 1 0.04 -0.28 0.03 -0.04 0.31 -0.06 -0.06 0.32 -0.06 13 1 0.03 -0.20 0.31 0.03 -0.16 0.33 0.02 -0.16 0.33 14 1 -0.04 -0.28 -0.03 -0.04 -0.31 -0.06 -0.06 -0.32 -0.06 15 1 -0.04 0.28 0.03 -0.04 0.31 0.06 0.06 -0.32 -0.06 16 1 0.03 0.20 -0.31 0.03 0.16 -0.33 -0.02 -0.16 0.33 31 32 33 A A A Frequencies -- 1579.7358 1640.6374 3140.8912 Red. masses -- 1.8638 3.5190 1.0824 Frc consts -- 2.7405 5.5808 6.2914 IR Inten -- 0.0356 0.0000 7.7825 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 0.06 0.26 0.01 0.02 -0.19 0.03 -0.12 0.07 8 1 0.00 -0.27 0.00 0.00 0.36 0.00 -0.12 0.00 -0.66 9 1 0.00 -0.27 0.00 0.00 -0.36 0.00 -0.12 0.00 0.66 10 1 0.09 0.33 -0.06 0.02 0.29 -0.09 0.00 0.00 0.05 11 1 0.05 0.06 0.26 0.01 -0.02 0.19 0.03 0.12 -0.07 12 1 -0.09 0.33 -0.06 0.02 -0.29 0.09 0.00 0.00 -0.05 13 1 0.05 0.06 -0.26 -0.01 0.02 0.19 0.03 0.12 0.07 14 1 0.09 0.33 0.06 -0.02 -0.29 -0.09 0.00 0.00 -0.05 15 1 -0.09 0.33 0.06 -0.02 0.29 0.09 0.00 0.00 0.05 16 1 -0.05 0.06 -0.26 -0.01 -0.02 -0.19 0.03 -0.12 -0.07 34 35 36 A A A Frequencies -- 3144.3619 3151.9443 3155.5920 Red. masses -- 1.0843 1.0588 1.0635 Frc consts -- 6.3162 6.1976 6.2397 IR Inten -- 35.3401 0.0000 14.4028 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 -0.01 0.00 0.00 0.00 -0.02 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 0.01 0.00 0.00 0.00 0.02 6 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 -0.03 -0.02 7 1 -0.02 0.10 -0.06 0.05 -0.26 0.16 0.05 -0.24 0.15 8 1 0.13 0.00 0.67 0.00 0.00 0.00 0.03 0.00 0.16 9 1 -0.13 0.00 0.67 0.00 0.00 0.00 0.03 0.00 -0.16 10 1 0.00 0.00 0.02 -0.01 0.02 0.39 -0.01 0.02 0.39 11 1 0.02 0.10 -0.06 0.05 0.26 -0.16 0.05 0.24 -0.15 12 1 0.00 0.00 0.03 -0.01 -0.02 -0.39 -0.01 -0.02 -0.39 13 1 -0.02 -0.10 -0.06 -0.05 -0.26 -0.16 0.05 0.24 0.15 14 1 0.00 0.00 0.03 0.01 -0.02 0.39 -0.01 0.02 -0.39 15 1 0.00 0.00 0.02 0.01 0.02 -0.39 -0.01 -0.02 0.39 16 1 0.02 -0.10 -0.06 -0.05 0.26 0.16 0.05 -0.24 -0.15 37 38 39 A A A Frequencies -- 3161.0883 3166.7444 3238.3651 Red. masses -- 1.0556 1.0611 1.1153 Frc consts -- 6.2145 6.2697 6.8909 IR Inten -- 30.2385 5.5138 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -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 0.00 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.00 -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 0.00 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.06 0.28 -0.17 0.06 -0.27 0.16 -0.07 0.34 -0.19 8 1 0.00 0.00 0.00 0.03 0.00 0.13 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.03 0.00 0.13 0.00 0.00 0.00 10 1 -0.01 0.02 0.37 0.01 -0.02 -0.37 -0.01 0.03 0.31 11 1 0.06 0.28 -0.17 -0.06 -0.27 0.16 -0.07 -0.34 0.19 12 1 0.01 0.02 0.37 -0.01 -0.02 -0.37 -0.01 -0.03 -0.31 13 1 0.06 0.28 0.17 0.06 0.27 0.16 0.07 0.34 0.19 14 1 -0.01 0.02 -0.37 -0.01 0.02 -0.37 0.01 -0.03 0.31 15 1 0.01 0.02 -0.37 0.01 0.02 -0.37 0.01 0.03 -0.31 16 1 -0.06 0.28 0.17 -0.06 0.27 0.16 0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3240.8583 3249.9533 3255.4386 Red. masses -- 1.1148 1.1138 1.1136 Frc consts -- 6.8987 6.9310 6.9536 IR Inten -- 1.6987 16.2318 55.5454 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 0.19 0.07 -0.32 0.18 -0.07 0.31 -0.17 8 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.11 9 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.11 10 1 0.01 -0.03 -0.30 -0.01 0.03 0.33 0.01 -0.03 -0.33 11 1 0.07 0.33 -0.19 -0.07 -0.32 0.18 0.07 0.31 -0.17 12 1 0.01 0.03 0.30 0.01 0.03 0.33 -0.01 -0.03 -0.33 13 1 0.07 0.33 0.19 -0.07 -0.32 -0.18 -0.07 -0.31 -0.17 14 1 0.01 -0.03 0.30 -0.01 0.03 -0.33 -0.01 0.03 -0.33 15 1 0.01 0.03 -0.30 0.01 0.03 -0.33 0.01 0.03 -0.33 16 1 0.07 -0.33 -0.19 0.07 -0.32 -0.18 0.07 -0.31 -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 -- 409.43673 516.98472 804.87816 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21154 0.16754 0.10761 Rotational constants (GHZ): 4.40786 3.49090 2.24225 1 imaginary frequencies ignored. Zero-point vibrational energy 371661.2 (Joules/Mol) 88.82917 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.77 376.34 477.06 548.61 581.18 (Kelvin) 598.34 640.30 1081.49 1116.82 1130.36 1212.18 1234.06 1402.12 1427.28 1442.27 1481.88 1482.24 1506.72 1509.98 1557.53 1562.06 1870.72 1882.39 1885.88 1918.18 2121.62 2135.18 2232.62 2252.00 2272.88 2360.51 4519.04 4524.03 4534.94 4540.19 4548.10 4556.23 4659.28 4662.87 4675.95 4683.84 Zero-point correction= 0.141558 (Hartree/Particle) Thermal correction to Energy= 0.147861 Thermal correction to Enthalpy= 0.148805 Thermal correction to Gibbs Free Energy= 0.112139 Sum of electronic and zero-point Energies= -234.351356 Sum of electronic and thermal Energies= -234.345053 Sum of electronic and thermal Enthalpies= -234.344109 Sum of electronic and thermal Free Energies= -234.380776 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.784 24.309 77.172 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.635 Vibrational 91.007 18.348 11.407 Vibration 1 0.614 1.917 2.858 Vibration 2 0.669 1.743 1.651 Vibration 3 0.714 1.612 1.252 Vibration 4 0.751 1.510 1.034 Vibration 5 0.769 1.462 0.948 Vibration 6 0.779 1.436 0.906 Vibration 7 0.804 1.372 0.811 Q Log10(Q) Ln(Q) Total Bot 0.262977D-51 -51.580082 -118.767528 Total V=0 0.340464D+14 13.532072 31.158747 Vib (Bot) 0.608943D-64 -64.215423 -147.861476 Vib (Bot) 1 0.149595D+01 0.174918 0.402763 Vib (Bot) 2 0.741983D+00 -0.129606 -0.298428 Vib (Bot) 3 0.562961D+00 -0.249522 -0.574545 Vib (Bot) 4 0.473746D+00 -0.324455 -0.747085 Vib (Bot) 5 0.439968D+00 -0.356578 -0.821052 Vib (Bot) 6 0.423553D+00 -0.373092 -0.859076 Vib (Bot) 7 0.386888D+00 -0.412415 -0.949620 Vib (V=0) 0.788371D+01 0.896731 2.064799 Vib (V=0) 1 0.207730D+01 0.317499 0.731068 Vib (V=0) 2 0.139473D+01 0.144490 0.332700 Vib (V=0) 3 0.125294D+01 0.097932 0.225496 Vib (V=0) 4 0.118879D+01 0.075106 0.172938 Vib (V=0) 5 0.116601D+01 0.066703 0.153590 Vib (V=0) 6 0.115528D+01 0.062689 0.144346 Vib (V=0) 7 0.113220D+01 0.053925 0.124167 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.147756D+06 5.169544 11.903314 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003081 -0.000003347 0.000006825 2 6 0.000038151 -0.000000587 -0.000020908 3 6 0.000002630 0.000004004 0.000006705 4 6 -0.000003402 0.000003147 0.000006976 5 6 -0.000037412 0.000000434 -0.000021195 6 6 -0.000002889 -0.000003630 0.000006806 7 1 0.000005118 0.000009575 0.000004708 8 1 -0.000004272 -0.000000043 0.000012553 9 1 0.000004091 0.000000055 0.000012768 10 1 -0.000008183 0.000001221 -0.000007443 11 1 -0.000005481 0.000009625 0.000004832 12 1 0.000008519 0.000001194 -0.000007358 13 1 0.000005512 -0.000009604 0.000004830 14 1 0.000008188 -0.000001202 -0.000007445 15 1 -0.000008550 -0.000001238 -0.000007373 16 1 -0.000005100 -0.000009604 0.000004716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038151 RMS 0.000010654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033493 RMS 0.000007694 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. Eigenvalues --- -0.03362 0.00243 0.00777 0.00852 0.01341 Eigenvalues --- 0.01514 0.02467 0.02492 0.03004 0.03080 Eigenvalues --- 0.03776 0.03780 0.04080 0.04878 0.05266 Eigenvalues --- 0.05437 0.05500 0.05598 0.05699 0.05942 Eigenvalues --- 0.06545 0.07018 0.07443 0.10626 0.11114 Eigenvalues --- 0.12667 0.13378 0.18296 0.34912 0.35175 Eigenvalues --- 0.35799 0.35936 0.36182 0.36285 0.36360 Eigenvalues --- 0.36401 0.36459 0.36517 0.38817 0.44037 Eigenvalues --- 0.44163 0.523151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D21 D34 1 0.57643 -0.57643 -0.12051 0.12051 -0.12051 D6 D38 D18 D33 D5 1 0.12051 -0.11822 0.11822 -0.11822 0.11822 Angle between quadratic step and forces= 53.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018824 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 2.63642 0.00000 0.00000 -0.00001 -0.00001 2.63641 R2 4.25961 0.00003 0.00000 0.00089 0.00089 4.26050 R3 2.05239 -0.00001 0.00000 -0.00003 -0.00003 2.05236 R4 2.05318 -0.00001 0.00000 -0.00002 -0.00002 2.05316 R5 2.63642 0.00000 0.00000 -0.00001 -0.00001 2.63641 R6 2.06085 -0.00001 0.00000 -0.00004 -0.00004 2.06081 R7 4.25961 0.00003 0.00000 0.00089 0.00089 4.26050 R8 2.05239 -0.00001 0.00000 -0.00003 -0.00003 2.05236 R9 2.05318 -0.00001 0.00000 -0.00002 -0.00002 2.05316 R10 2.63642 0.00000 0.00000 -0.00001 -0.00001 2.63641 R11 2.05318 -0.00001 0.00000 -0.00002 -0.00002 2.05316 R12 2.05239 -0.00001 0.00000 -0.00003 -0.00003 2.05236 R13 2.63642 0.00000 0.00000 -0.00001 -0.00001 2.63641 R14 2.06085 -0.00001 0.00000 -0.00004 -0.00004 2.06081 R15 2.05318 -0.00001 0.00000 -0.00002 -0.00002 2.05316 R16 2.05239 -0.00001 0.00000 -0.00003 -0.00003 2.05236 A1 1.79108 0.00001 0.00000 -0.00003 -0.00003 1.79105 A2 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A3 2.08570 0.00000 0.00000 -0.00001 -0.00001 2.08569 A4 1.76474 0.00000 0.00000 0.00004 0.00004 1.76478 A5 1.56152 0.00000 0.00000 -0.00005 -0.00005 1.56148 A6 2.00421 0.00000 0.00000 0.00002 0.00002 2.00424 A7 2.14457 -0.00002 0.00000 -0.00004 -0.00004 2.14453 A8 2.04618 0.00001 0.00000 0.00004 0.00004 2.04622 A9 2.04618 0.00001 0.00000 0.00004 0.00004 2.04622 A10 1.79108 0.00001 0.00000 -0.00003 -0.00003 1.79105 A11 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A12 2.08570 0.00000 0.00000 -0.00001 -0.00001 2.08569 A13 1.76474 0.00000 0.00000 0.00005 0.00005 1.76478 A14 1.56153 0.00000 0.00000 -0.00005 -0.00005 1.56148 A15 2.00421 0.00000 0.00000 0.00002 0.00002 2.00424 A16 1.79108 0.00001 0.00000 -0.00004 -0.00004 1.79105 A17 1.56152 0.00000 0.00000 -0.00005 -0.00005 1.56148 A18 1.76474 0.00000 0.00000 0.00004 0.00004 1.76478 A19 2.08570 0.00000 0.00000 -0.00001 -0.00001 2.08569 A20 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A21 2.00421 0.00000 0.00000 0.00002 0.00002 2.00424 A22 2.14457 -0.00002 0.00000 -0.00005 -0.00005 2.14453 A23 2.04618 0.00001 0.00000 0.00004 0.00004 2.04622 A24 2.04618 0.00001 0.00000 0.00004 0.00004 2.04622 A25 1.79108 0.00001 0.00000 -0.00003 -0.00003 1.79105 A26 1.56153 0.00000 0.00000 -0.00005 -0.00005 1.56148 A27 1.76474 0.00000 0.00000 0.00005 0.00005 1.76478 A28 2.08570 0.00000 0.00000 -0.00001 -0.00001 2.08569 A29 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A30 2.00421 0.00000 0.00000 0.00002 0.00002 2.00424 D1 1.14688 0.00000 0.00000 0.00009 0.00009 1.14697 D2 -1.66339 0.00000 0.00000 -0.00002 -0.00002 -1.66341 D3 3.08397 0.00000 0.00000 0.00012 0.00012 3.08409 D4 0.27371 0.00001 0.00000 0.00000 0.00000 0.27371 D5 -0.53996 -0.00001 0.00000 0.00017 0.00017 -0.53979 D6 2.93296 0.00000 0.00000 0.00005 0.00005 2.93301 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09740 0.00000 0.00000 0.00003 0.00003 -2.09737 D9 2.17471 0.00000 0.00000 0.00001 0.00001 2.17472 D10 -2.17472 0.00000 0.00000 0.00000 0.00000 -2.17472 D11 2.01107 0.00000 0.00000 0.00002 0.00002 2.01110 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 2.09739 0.00000 0.00000 -0.00002 -0.00002 2.09737 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01108 0.00000 0.00000 -0.00001 -0.00001 -2.01110 D16 -1.14688 0.00000 0.00000 -0.00009 -0.00009 -1.14697 D17 -3.08396 0.00000 0.00000 -0.00013 -0.00013 -3.08409 D18 0.53997 0.00001 0.00000 -0.00018 -0.00018 0.53979 D19 1.66339 0.00000 0.00000 0.00002 0.00002 1.66341 D20 -0.27369 -0.00001 0.00000 -0.00001 -0.00001 -0.27371 D21 -2.93295 0.00000 0.00000 -0.00006 -0.00006 -2.93301 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09739 0.00000 0.00000 -0.00002 -0.00002 2.09737 D24 -2.17472 0.00000 0.00000 -0.00001 -0.00001 -2.17472 D25 2.17471 0.00000 0.00000 0.00001 0.00001 2.17472 D26 -2.01108 0.00000 0.00000 -0.00002 -0.00002 -2.01110 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09739 0.00000 0.00000 0.00002 0.00002 -2.09737 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01108 0.00000 0.00000 0.00002 0.00002 2.01110 D31 1.14687 0.00000 0.00000 0.00010 0.00010 1.14697 D32 -1.66338 0.00000 0.00000 -0.00003 -0.00003 -1.66341 D33 -0.53996 -0.00001 0.00000 0.00017 0.00017 -0.53979 D34 2.93296 0.00000 0.00000 0.00005 0.00005 2.93301 D35 3.08397 0.00000 0.00000 0.00012 0.00012 3.08409 D36 0.27371 0.00001 0.00000 0.00000 0.00000 0.27371 D37 -1.14687 0.00000 0.00000 -0.00010 -0.00010 -1.14697 D38 0.53997 0.00001 0.00000 -0.00018 -0.00018 0.53979 D39 -3.08396 0.00000 0.00000 -0.00013 -0.00013 -3.08409 D40 1.66339 0.00000 0.00000 0.00003 0.00003 1.66341 D41 -2.93296 0.00000 0.00000 -0.00006 -0.00006 -2.93301 D42 -0.27370 -0.00001 0.00000 -0.00001 -0.00001 -0.27371 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000533 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-2.926137D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2541 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0861 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0865 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3951 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0906 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2541 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0861 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0865 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3951 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0865 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0861 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3951 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0865 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0861 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.6215 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.109 -DE/DX = 0.0 ! ! A3 A(2,1,12) 119.5018 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.1123 -DE/DX = 0.0 ! ! A5 A(6,1,12) 89.4688 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.8329 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.8749 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.2377 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.2377 -DE/DX = 0.0 ! ! A10 A(2,3,4) 102.6213 -DE/DX = 0.0 ! ! A11 A(2,3,13) 120.109 -DE/DX = 0.0 ! ! A12 A(2,3,14) 119.5019 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.112 -DE/DX = 0.0 ! ! A14 A(4,3,14) 89.4691 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.833 -DE/DX = 0.0 ! ! A16 A(3,4,5) 102.6215 -DE/DX = 0.0 ! ! A17 A(3,4,15) 89.4687 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.1124 -DE/DX = 0.0 ! ! A19 A(5,4,15) 119.5019 -DE/DX = 0.0 ! ! A20 A(5,4,16) 120.109 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.8329 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.875 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.2376 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.2376 -DE/DX = 0.0 ! ! A25 A(1,6,5) 102.6214 -DE/DX = 0.0 ! ! A26 A(1,6,10) 89.4691 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.112 -DE/DX = 0.0 ! ! A28 A(5,6,10) 119.5019 -DE/DX = 0.0 ! ! A29 A(5,6,11) 120.109 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.8329 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 65.7114 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -95.3051 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6986 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 15.6822 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -30.9373 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 168.0463 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1719 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.6017 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.6022 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.2261 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0003 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1715 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0003 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.2267 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -65.7112 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.698 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 30.9377 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 95.3052 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -15.6815 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -168.0458 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1717 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.602 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.6019 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.2265 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0001 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1717 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.2263 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 65.7111 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -95.3049 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -30.9376 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 168.0464 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6984 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 15.6824 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -65.7109 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 30.9381 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6978 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 95.305 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -168.0459 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 19 20:30:49 2010.