Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6156. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jo1213\computational\chir_ts_berny.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 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=1,13=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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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 2.52197 0.80875 0.3444 H 2.52197 0.80875 1.42005 C 2.52197 2.0365 -0.30421 H 2.52197 2.95814 0.24374 H 2.52197 2.09783 -1.37644 C 2.52197 -0.419 -0.30421 H 2.52197 -0.48034 -1.37644 H 2.52197 -1.34064 0.24374 C 0.38124 0.90668 -1.1396 H 0.35463 0.91441 -2.21489 C 0.33262 -0.324 -0.4984 H 0.2705 -1.24041 -1.05158 H 0.35592 -0.39294 0.57311 C 0.46197 2.12805 -0.48399 H 0.49174 2.1816 0.58824 H 0.49697 3.05233 -1.02635 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.91D+00. Add virtual bond connecting atoms H15 and C3 Dist= 4.20D+00. Add virtual bond connecting atoms H15 and H4 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0699 calculate D2E/DX2 analytically ! ! R7 R(3,15) 2.2225 calculate D2E/DX2 analytically ! ! R8 R(4,15) 2.2008 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R11 R(6,11) 2.2 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8473 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8473 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3054 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4197 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1212 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 94.5703 calculate D2E/DX2 analytically ! ! A7 A(1,3,15) 82.5392 calculate D2E/DX2 analytically ! ! A8 A(4,3,5) 117.4591 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 90.3649 calculate D2E/DX2 analytically ! ! A10 A(5,3,14) 84.88 calculate D2E/DX2 analytically ! ! A11 A(5,3,15) 113.4017 calculate D2E/DX2 analytically ! ! A12 A(1,6,7) 121.1212 calculate D2E/DX2 analytically ! ! A13 A(1,6,8) 121.4197 calculate D2E/DX2 analytically ! ! A14 A(1,6,11) 90.1747 calculate D2E/DX2 analytically ! ! A15 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A16 A(7,6,11) 85.0861 calculate D2E/DX2 analytically ! ! A17 A(8,6,11) 94.7166 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 117.8473 calculate D2E/DX2 analytically ! ! A19 A(10,9,14) 117.8473 calculate D2E/DX2 analytically ! ! A20 A(11,9,14) 124.3054 calculate D2E/DX2 analytically ! ! A21 A(6,11,9) 92.5323 calculate D2E/DX2 analytically ! ! A22 A(6,11,12) 93.8003 calculate D2E/DX2 analytically ! ! A23 A(6,11,13) 83.5446 calculate D2E/DX2 analytically ! ! A24 A(9,11,12) 121.4197 calculate D2E/DX2 analytically ! ! A25 A(9,11,13) 121.1212 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 117.4591 calculate D2E/DX2 analytically ! ! A27 A(3,14,9) 93.4379 calculate D2E/DX2 analytically ! ! A28 A(3,14,16) 92.842 calculate D2E/DX2 analytically ! ! A29 A(9,14,15) 121.1212 calculate D2E/DX2 analytically ! ! A30 A(9,14,16) 121.4197 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! A32 A(4,15,14) 83.5047 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -93.2285 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,15) -67.1173 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,14) 86.7715 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,15) 112.8827 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,11) 95.6367 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,11) -84.3633 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,9) -55.6133 calculate D2E/DX2 analytically ! ! D16 D(1,3,14,16) -177.34 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,9) -177.1797 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 61.0936 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 65.2782 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,16) -56.4485 calculate D2E/DX2 analytically ! ! D21 D(14,4,15,3) 53.3349 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 55.3432 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 177.0721 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -65.6979 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -65.8883 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 55.8406 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) 173.0706 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 176.899 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -61.3722 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 55.8579 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 96.0133 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -83.9867 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -95.4458 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 84.5542 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D43 D(9,14,15,4) 114.1911 calculate D2E/DX2 analytically ! ! D44 D(16,14,15,4) -65.8089 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 2.521967 0.808748 0.344403 2 1 0 2.521967 0.808748 1.420047 3 6 0 2.521967 2.036497 -0.304211 4 1 0 2.521967 2.958137 0.243737 5 1 0 2.521967 2.097831 -1.376442 6 6 0 2.521967 -0.419001 -0.304211 7 1 0 2.521967 -0.480335 -1.376442 8 1 0 2.521967 -1.340641 0.243737 9 6 0 0.381244 0.906683 -1.139598 10 1 0 0.354628 0.914406 -2.214885 11 6 0 0.332615 -0.323997 -0.498404 12 1 0 0.270503 -1.240407 -1.051579 13 1 0 0.355916 -0.392944 0.573110 14 6 0 0.461973 2.128048 -0.483994 15 1 0 0.491736 2.181598 0.588240 16 1 0 0.496967 3.052327 -1.026352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.388549 2.116704 0.000000 4 H 2.151745 2.450220 1.072226 0.000000 5 H 2.150126 3.079300 1.073983 1.834422 0.000000 6 C 1.388549 2.116704 2.455497 3.421302 2.735712 7 H 2.150126 3.079300 2.735712 3.801062 2.578166 8 H 2.151745 2.450220 3.421302 4.298778 3.801062 9 C 2.606635 3.338274 2.560673 3.271815 2.461224 10 H 3.355366 4.233350 3.099536 3.862514 2.607842 11 C 2.605129 3.123593 3.225353 4.014529 3.380749 12 H 3.349163 3.921360 4.045460 4.937074 4.039611 13 H 2.487599 2.617851 3.371002 4.003749 3.833601 14 C 2.582706 3.099920 2.069850 2.337138 2.245206 15 H 2.462928 2.588138 2.222468 2.200803 2.826452 16 H 3.318620 3.888334 2.377819 2.392201 2.265888 6 7 8 9 10 6 C 0.000000 7 H 1.073983 0.000000 8 H 1.072226 1.834422 0.000000 9 C 2.652923 2.561759 3.398054 0.000000 10 H 3.182139 2.710286 3.978369 1.075644 0.000000 11 C 2.200000 2.364034 2.525391 1.388549 2.116704 12 H 2.510450 2.398403 2.599419 2.151745 2.450220 13 H 2.337125 2.915505 2.387131 2.150126 3.079300 14 C 3.280756 3.441468 4.099387 1.388549 2.116704 15 H 3.417809 3.881714 4.080035 2.150126 3.079300 16 H 4.083164 4.086917 5.001192 2.151745 2.450220 11 12 13 14 15 11 C 0.000000 12 H 1.072226 0.000000 13 H 1.073983 1.834422 0.000000 14 C 2.455497 3.421302 2.735712 0.000000 15 H 2.735712 3.801062 2.578166 1.073983 0.000000 16 H 3.421302 4.298778 3.801062 1.072226 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.317064 -1.217594 -0.321931 2 1 0 0.402484 -1.584529 -1.329438 3 6 0 -0.933685 -1.259309 0.279697 4 1 0 -1.790409 -1.643641 -0.237970 5 1 0 -1.078745 -0.906676 1.283713 6 6 0 1.464794 -0.733355 0.291498 7 1 0 1.439554 -0.354447 1.296103 8 1 0 2.408547 -0.722866 -0.217312 9 6 0 -0.322424 1.227043 0.317875 10 1 0 -0.420656 1.616563 1.315690 11 6 0 0.920922 1.316427 -0.293820 12 1 0 1.759763 1.758272 0.206966 13 1 0 1.077997 0.944343 -1.288968 14 6 0 -1.447300 0.667897 -0.273797 15 1 0 -1.408534 0.263414 -1.267945 16 1 0 -2.386224 0.622906 0.242019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4414532 4.2240904 2.5259369 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.9206421126 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724673. 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. SCF Done: E(RHF) = -231.569939508 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0013 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701014. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-02 1.19D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-03 2.24D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-05 1.54D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.04D-07 9.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-09 6.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-11 5.56D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-14 3.23D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17272 -11.17090 -11.17011 -11.16739 -11.15408 Alpha occ. eigenvalues -- -11.15318 -1.10560 -1.02500 -0.96174 -0.86817 Alpha occ. eigenvalues -- -0.76744 -0.75472 -0.65734 -0.63844 -0.61945 Alpha occ. eigenvalues -- -0.58125 -0.54198 -0.51715 -0.50533 -0.49973 Alpha occ. eigenvalues -- -0.48042 -0.29066 -0.28686 Alpha virt. eigenvalues -- 0.14979 0.17922 0.26849 0.27874 0.28641 Alpha virt. eigenvalues -- 0.29096 0.33084 0.35172 0.36874 0.37044 Alpha virt. eigenvalues -- 0.38478 0.39568 0.42283 0.52967 0.55751 Alpha virt. eigenvalues -- 0.57454 0.60656 0.89530 0.89834 0.92471 Alpha virt. eigenvalues -- 0.93595 0.96890 1.00250 1.02560 1.05690 Alpha virt. eigenvalues -- 1.06228 1.08483 1.14179 1.16302 1.19500 Alpha virt. eigenvalues -- 1.23479 1.29008 1.31116 1.32091 1.34440 Alpha virt. eigenvalues -- 1.36230 1.37006 1.41937 1.42683 1.43100 Alpha virt. eigenvalues -- 1.49026 1.55150 1.62631 1.64497 1.71946 Alpha virt. eigenvalues -- 1.78151 1.86509 2.14849 2.20229 2.26997 Alpha virt. eigenvalues -- 2.78491 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.363224 0.404735 0.431170 -0.046213 -0.048801 0.477814 2 H 0.404735 0.453595 -0.040036 -0.001212 0.001820 -0.037692 3 C 0.431170 -0.040036 5.427459 0.392638 0.401291 -0.094171 4 H -0.046213 -0.001212 0.392638 0.454688 -0.019418 0.002360 5 H -0.048801 0.001820 0.401291 -0.019418 0.456393 0.001957 6 C 0.477814 -0.037692 -0.094171 0.002360 0.001957 5.345976 7 H -0.050460 0.001821 0.001722 0.000000 0.001296 0.400780 8 H -0.047005 -0.001315 0.002377 -0.000045 0.000004 0.391766 9 C -0.094043 0.000807 -0.071382 0.001723 -0.007981 -0.051501 10 H 0.000739 0.000002 0.000434 -0.000017 0.000840 0.000459 11 C -0.058596 0.000460 -0.016635 0.000151 0.000693 0.022933 12 H 0.000967 -0.000009 0.000106 0.000000 -0.000002 -0.003757 13 H -0.007494 0.000586 0.000556 -0.000006 0.000023 -0.016704 14 C -0.067023 0.000395 0.055193 -0.012223 -0.025309 -0.013927 15 H -0.008152 0.000939 -0.027009 -0.001716 0.002106 0.000582 16 H 0.001709 -0.000014 -0.010369 -0.001019 -0.001324 0.000093 7 8 9 10 11 12 1 C -0.050460 -0.047005 -0.094043 0.000739 -0.058596 0.000967 2 H 0.001821 -0.001315 0.000807 0.000002 0.000460 -0.000009 3 C 0.001722 0.002377 -0.071382 0.000434 -0.016635 0.000106 4 H 0.000000 -0.000045 0.001723 -0.000017 0.000151 0.000000 5 H 0.001296 0.000004 -0.007981 0.000840 0.000693 -0.000002 6 C 0.400780 0.391766 -0.051501 0.000459 0.022933 -0.003757 7 H 0.455354 -0.020783 -0.005479 0.000529 -0.014550 -0.000735 8 H -0.020783 0.455730 0.000964 -0.000008 -0.003882 -0.000443 9 C -0.005479 0.000964 5.357190 0.405032 0.478920 -0.046695 10 H 0.000529 -0.000008 0.405032 0.453518 -0.037338 -0.001347 11 C -0.014550 -0.003882 0.478920 -0.037338 5.354860 0.392035 12 H -0.000735 -0.000443 -0.046695 -0.001347 0.392035 0.455819 13 H 0.001161 -0.000664 -0.050819 0.001823 0.402645 -0.020875 14 C 0.000446 0.000072 0.429345 -0.040155 -0.094436 0.002379 15 H 0.000020 -0.000002 -0.048714 0.001813 0.002059 0.000003 16 H -0.000003 0.000000 -0.046005 -0.001225 0.002352 -0.000044 13 14 15 16 1 C -0.007494 -0.067023 -0.008152 0.001709 2 H 0.000586 0.000395 0.000939 -0.000014 3 C 0.000556 0.055193 -0.027009 -0.010369 4 H -0.000006 -0.012223 -0.001716 -0.001019 5 H 0.000023 -0.025309 0.002106 -0.001324 6 C -0.016704 -0.013927 0.000582 0.000093 7 H 0.001161 0.000446 0.000020 -0.000003 8 H -0.000664 0.000072 -0.000002 0.000000 9 C -0.050819 0.429345 -0.048714 -0.046005 10 H 0.001823 -0.040155 0.001813 -0.001225 11 C 0.402645 -0.094436 0.002059 0.002352 12 H -0.020875 0.002379 0.000003 -0.000044 13 H 0.458926 0.001787 0.001284 0.000001 14 C 0.001787 5.420256 0.401546 0.392209 15 H 0.001284 0.401546 0.457719 -0.019673 16 H 0.000001 0.392209 -0.019673 0.453263 Mulliken charges: 1 1 C -0.252569 2 H 0.215117 3 C -0.453343 4 H 0.230309 5 H 0.236414 6 C -0.426967 7 H 0.228880 8 H 0.223233 9 C -0.251361 10 H 0.214899 11 C -0.431670 12 H 0.222599 13 H 0.227770 14 C -0.450554 15 H 0.237194 16 H 0.230049 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037452 3 C 0.013380 6 C 0.025146 9 C -0.036461 11 C 0.018699 14 C 0.016689 APT charges: 1 1 C -0.503272 2 H 0.468416 3 C -0.818818 4 H 0.501438 5 H 0.329507 6 C -0.839339 7 H 0.339274 8 H 0.525633 9 C -0.510284 10 H 0.472688 11 C -0.841738 12 H 0.521763 13 H 0.331831 14 C -0.815071 15 H 0.324925 16 H 0.513045 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.034855 3 C 0.012127 6 C 0.025569 9 C -0.037596 11 C 0.011857 14 C 0.022899 Electronic spatial extent (au): = 561.1396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0709 Y= -0.0359 Z= 0.0139 Tot= 0.0807 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4947 YY= -46.0038 ZZ= -37.0016 XY= 2.6245 XZ= -0.7643 YZ= 3.2557 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0053 YY= -6.5038 ZZ= 2.4984 XY= 2.6245 XZ= -0.7643 YZ= 3.2557 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1383 YYY= 0.6189 ZZZ= 0.1016 XYY= 0.4416 XXY= -0.2389 XXZ= 0.1609 XZZ= 0.0544 YZZ= -0.1434 YYZ= 0.0837 XYZ= -0.2732 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -315.2141 YYYY= -379.8264 ZZZZ= -90.8957 XXXY= 9.6237 XXXZ= -5.2472 YYYX= 11.7791 YYYZ= 14.7936 ZZZX= -1.6005 ZZZY= 6.8882 XXYY= -115.2517 XXZZ= -71.0936 YYZZ= -72.8085 XXYZ= 6.7880 YYXZ= -0.1200 ZZXY= 1.2196 N-N= 2.329206421126D+02 E-N=-1.004069370546D+03 KE= 2.312674913696D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 77.005 2.622 63.612 -0.207 1.446 47.176 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 0.072996082 -0.018136209 -0.000397769 2 1 -0.000986574 -0.000069714 0.000448352 3 6 -0.038942768 -0.008568316 -0.003067258 4 1 0.014663715 -0.000245154 -0.000316997 5 1 0.025929854 0.001127291 0.003620475 6 6 -0.025767114 0.028921302 0.008974141 7 1 0.017926159 -0.001307299 0.003760392 8 1 0.006121592 0.000207951 -0.000097669 9 6 -0.071922393 -0.016238781 0.000714114 10 1 0.000961476 -0.000013587 -0.000417646 11 6 0.025571498 0.024917356 -0.009908249 12 1 -0.006882675 0.000544478 0.000234023 13 1 -0.019869870 -0.000619296 -0.003856505 14 6 0.039775903 -0.013743217 0.002915760 15 1 -0.027405756 0.002762398 -0.003129071 16 1 -0.012169127 0.000460795 0.000523909 ------------------------------------------------------------------- Cartesian Forces: Max 0.072996082 RMS 0.020453742 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034360836 RMS 0.008491511 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05956 0.00897 0.00977 0.01241 0.01519 Eigenvalues --- 0.01549 0.01903 0.02463 0.03117 0.03388 Eigenvalues --- 0.03739 0.03885 0.04616 0.05627 0.05848 Eigenvalues --- 0.06120 0.06150 0.06333 0.07224 0.07488 Eigenvalues --- 0.08248 0.08435 0.10858 0.11855 0.14832 Eigenvalues --- 0.14974 0.15144 0.17203 0.33144 0.35925 Eigenvalues --- 0.37304 0.38970 0.39008 0.39665 0.39740 Eigenvalues --- 0.39813 0.40326 0.40375 0.40494 0.44110 Eigenvalues --- 0.49318 0.53334 Eigenvectors required to have negative eigenvalues: R11 R6 D43 D5 A32 1 0.51362 -0.45787 0.18092 0.17511 -0.15831 D1 R2 R14 R13 D42 1 0.15189 0.14471 0.14148 -0.13897 0.13803 RFO step: Lambda0=2.248083155D-03 Lambda=-4.44730627D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.857 Iteration 1 RMS(Cart)= 0.05144533 RMS(Int)= 0.00301545 Iteration 2 RMS(Cart)= 0.00232837 RMS(Int)= 0.00196020 Iteration 3 RMS(Cart)= 0.00000752 RMS(Int)= 0.00196018 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00196018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 0.00045 0.00000 -0.00045 -0.00045 2.03222 R2 2.62398 -0.00685 0.00000 -0.02717 -0.02711 2.59687 R3 2.62398 -0.02517 0.00000 -0.01781 -0.01772 2.60626 R4 2.02621 -0.00326 0.00000 -0.00234 -0.00274 2.02347 R5 2.02953 -0.00355 0.00000 -0.00542 -0.00542 2.02412 R6 3.91145 0.02012 0.00000 0.12208 0.12287 4.03432 R7 4.19986 0.00878 0.00000 0.10459 0.10460 4.30446 R8 4.15892 0.01060 0.00000 0.13925 0.13909 4.29800 R9 2.02953 -0.00368 0.00000 -0.00471 -0.00471 2.02482 R10 2.02621 -0.00023 0.00000 0.00036 0.00036 2.02658 R11 4.15740 0.03436 0.00000 -0.02354 -0.02387 4.13353 R12 2.03267 0.00039 0.00000 -0.00062 -0.00062 2.03206 R13 2.62398 -0.02518 0.00000 -0.01569 -0.01576 2.60822 R14 2.62398 -0.00446 0.00000 -0.02286 -0.02294 2.60104 R15 2.02621 -0.00019 0.00000 0.00044 0.00044 2.02666 R16 2.02953 -0.00424 0.00000 -0.00567 -0.00567 2.02386 R17 2.02953 -0.00574 0.00000 -0.01108 -0.01128 2.01826 R18 2.02621 -0.00026 0.00000 0.00145 0.00145 2.02766 A1 2.05682 0.00283 0.00000 0.01508 0.01452 2.07134 A2 2.05682 0.00269 0.00000 0.00993 0.00945 2.06627 A3 2.16954 -0.00552 0.00000 -0.02501 -0.02885 2.14069 A4 2.11917 -0.00253 0.00000 -0.00664 -0.00798 2.11120 A5 2.11396 0.00258 0.00000 0.00582 0.00227 2.11623 A6 1.65056 0.00469 0.00000 0.02903 0.03002 1.68058 A7 1.44058 0.00595 0.00000 0.03665 0.03765 1.47823 A8 2.05005 -0.00006 0.00000 0.00081 -0.00169 2.04836 A9 1.57717 0.00189 0.00000 0.02242 0.02228 1.59944 A10 1.48144 0.00941 0.00000 0.06186 0.06138 1.54281 A11 1.97923 0.00627 0.00000 0.04443 0.04426 2.02349 A12 2.11396 0.00406 0.00000 0.00637 -0.00193 2.11203 A13 2.11917 -0.00354 0.00000 -0.00833 -0.01292 2.10625 A14 1.57385 0.00518 0.00000 0.06274 0.06419 1.63804 A15 2.05005 -0.00051 0.00000 0.00196 -0.00371 2.04633 A16 1.48503 0.00516 0.00000 0.08162 0.08086 1.56589 A17 1.65312 0.00416 0.00000 0.03488 0.03456 1.68768 A18 2.05682 0.00260 0.00000 0.01151 0.01117 2.06799 A19 2.05682 0.00253 0.00000 0.00785 0.00753 2.06435 A20 2.16954 -0.00513 0.00000 -0.01936 -0.02318 2.14636 A21 1.61499 0.00541 0.00000 0.05963 0.06055 1.67555 A22 1.63712 0.00833 0.00000 0.05439 0.05410 1.69122 A23 1.45813 0.00217 0.00000 0.07900 0.07869 1.53682 A24 2.11917 -0.00385 0.00000 -0.00823 -0.01409 2.10508 A25 2.11396 0.00424 0.00000 0.00453 -0.00386 2.11011 A26 2.05005 -0.00039 0.00000 0.00370 -0.00350 2.04655 A27 1.63080 0.00915 0.00000 0.04561 0.04602 1.67681 A28 1.62040 0.00479 0.00000 0.04001 0.04004 1.66043 A29 2.11396 0.00475 0.00000 0.02167 0.02011 2.13407 A30 2.11917 -0.00225 0.00000 -0.00777 -0.00951 2.10967 A31 2.05005 -0.00250 0.00000 -0.01390 -0.01495 2.03510 A32 1.45743 0.00650 0.00000 0.01456 0.01473 1.47217 D1 0.00000 0.00799 0.00000 0.05665 0.05675 0.05675 D2 3.14159 -0.01076 0.00000 -0.07688 -0.07713 3.06446 D3 -1.62714 0.00317 0.00000 0.01312 0.01319 -1.61396 D4 -1.17142 0.00046 0.00000 -0.00209 -0.00133 -1.17275 D5 3.14159 -0.00212 0.00000 -0.05147 -0.05104 3.09055 D6 0.00000 -0.02087 0.00000 -0.18499 -0.18492 -0.18492 D7 1.51445 -0.00694 0.00000 -0.09499 -0.09461 1.41984 D8 1.97017 -0.00965 0.00000 -0.11020 -0.10913 1.86105 D9 3.14159 0.00827 0.00000 0.09517 0.09522 -3.04637 D10 0.00000 -0.00850 0.00000 -0.11690 -0.11630 -0.11630 D11 1.66917 -0.00067 0.00000 -0.03797 -0.03791 1.63127 D12 0.00000 0.01839 0.00000 0.20328 0.20272 0.20272 D13 3.14159 0.00161 0.00000 -0.00879 -0.00880 3.13279 D14 -1.47242 0.00944 0.00000 0.07015 0.06959 -1.40283 D15 -0.97064 -0.00264 0.00000 -0.00868 -0.00732 -0.97796 D16 -3.09517 -0.00174 0.00000 -0.00927 -0.00949 -3.10466 D17 -3.09237 -0.00055 0.00000 -0.00584 -0.00437 -3.09674 D18 1.06628 0.00035 0.00000 -0.00644 -0.00653 1.05975 D19 1.13932 0.00006 0.00000 -0.00203 -0.00074 1.13858 D20 -0.98521 0.00097 0.00000 -0.00262 -0.00291 -0.98812 D21 0.93087 -0.00112 0.00000 -0.01297 -0.01323 0.91764 D22 0.96592 0.00596 0.00000 0.01702 0.01703 0.98295 D23 3.09049 0.00343 0.00000 0.02009 0.02008 3.11057 D24 -1.14664 0.00229 0.00000 0.02005 0.02001 -1.12664 D25 -1.14997 0.00264 0.00000 0.02078 0.01990 -1.13006 D26 0.97460 0.00011 0.00000 0.02384 0.02295 0.99755 D27 3.02065 -0.00102 0.00000 0.02381 0.02288 3.04353 D28 3.08747 0.00313 0.00000 0.01674 0.01642 3.10389 D29 -1.07115 0.00060 0.00000 0.01980 0.01947 -1.05168 D30 0.97490 -0.00053 0.00000 0.01976 0.01939 0.99430 D31 1.67575 0.00475 0.00000 -0.01110 -0.01145 1.66430 D32 0.00000 -0.00798 0.00000 -0.11111 -0.11047 -0.11047 D33 3.14159 0.01047 0.00000 0.11703 0.11663 -3.02497 D34 -1.46584 0.01619 0.00000 0.09271 0.09198 -1.37386 D35 3.14159 0.00345 0.00000 -0.00730 -0.00705 3.13455 D36 0.00000 0.02190 0.00000 0.22084 0.22005 0.22005 D37 -1.66584 -0.00024 0.00000 -0.00418 -0.00393 -1.66977 D38 3.14159 -0.00159 0.00000 -0.03270 -0.03316 3.10844 D39 0.00000 0.01081 0.00000 0.07027 0.07034 0.07034 D40 1.47575 -0.01167 0.00000 -0.10799 -0.10715 1.36860 D41 0.00000 -0.01302 0.00000 -0.13651 -0.13638 -0.13638 D42 3.14159 -0.00063 0.00000 -0.03354 -0.03288 3.10871 D43 1.99301 0.00487 0.00000 0.03193 0.03321 2.02622 D44 -1.14858 -0.00705 0.00000 -0.06710 -0.06612 -1.21471 Item Value Threshold Converged? Maximum Force 0.034361 0.000450 NO RMS Force 0.008492 0.000300 NO Maximum Displacement 0.209709 0.001800 NO RMS Displacement 0.052454 0.001200 NO Predicted change in Energy=-2.793096D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.591883 0.809562 0.363637 2 1 0 2.582527 0.802495 1.438977 3 6 0 2.554890 2.018730 -0.288266 4 1 0 2.569514 2.939673 0.257823 5 1 0 2.632941 2.077579 -1.354913 6 6 0 2.515517 -0.396635 -0.300724 7 1 0 2.608460 -0.446407 -1.367013 8 1 0 2.555521 -1.322278 0.239335 9 6 0 0.301192 0.902994 -1.154314 10 1 0 0.260230 0.910123 -2.228827 11 6 0 0.339265 -0.314368 -0.505038 12 1 0 0.226625 -1.229343 -1.053038 13 1 0 0.273483 -0.370662 0.562437 14 6 0 0.432223 2.106147 -0.498753 15 1 0 0.449532 2.176057 0.566832 16 1 0 0.427520 3.032029 -1.041000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075404 0.000000 3 C 1.374203 2.112667 0.000000 4 H 2.132855 2.441890 1.070777 0.000000 5 H 2.136110 3.071515 1.071116 1.829793 0.000000 6 C 1.379172 2.113992 2.415717 3.383170 2.691995 7 H 2.138429 3.071483 2.691368 3.755947 2.524133 8 H 2.135770 2.440190 3.382410 4.262014 3.755881 9 C 2.749576 3.455394 2.659711 3.359684 2.618577 10 H 3.488207 4.342515 3.203162 3.954149 2.785038 11 C 2.663099 3.171561 3.224799 4.018053 3.421205 12 H 3.429073 3.986073 4.068866 4.958647 4.100880 13 H 2.609105 2.734283 3.411409 4.040157 3.903480 14 C 2.662514 3.174604 2.134868 2.415613 2.361564 15 H 2.549169 2.682718 2.277822 2.274405 2.910339 16 H 3.405412 3.970537 2.473679 2.506713 2.423510 6 7 8 9 10 6 C 0.000000 7 H 1.071489 0.000000 8 H 1.072418 1.830384 0.000000 9 C 2.705714 2.681345 3.460649 0.000000 10 H 3.242147 2.845537 4.042747 1.075318 0.000000 11 C 2.187369 2.430983 2.545931 1.380209 2.115910 12 H 2.549197 2.526798 2.665075 2.136043 2.441501 13 H 2.402590 3.029956 2.493525 2.137803 3.071115 14 C 3.262399 3.464883 4.099667 1.376411 2.110264 15 H 3.411699 3.908713 4.096436 2.145935 3.074757 16 H 4.082092 4.118531 5.012747 2.135788 2.437500 11 12 13 14 15 11 C 0.000000 12 H 1.072460 0.000000 13 H 1.070981 1.830106 0.000000 14 C 2.422308 3.387477 2.699242 0.000000 15 H 2.713536 3.777620 2.552801 1.068015 0.000000 16 H 3.390194 4.266122 3.764711 1.072992 1.821619 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 1.295941 -0.298785 -0.318944 2 1 0 1.651408 -0.381678 -1.330511 3 6 0 0.729867 -1.401890 0.273637 4 1 0 0.688555 -2.341717 -0.237814 5 1 0 0.426111 -1.386547 1.300665 6 6 0 1.315387 0.941774 0.283344 7 1 0 1.053355 1.058363 1.315736 8 1 0 1.773118 1.779859 -0.204689 9 6 0 -1.313170 0.300715 0.308197 10 1 0 -1.713927 0.395775 1.301507 11 6 0 -0.744881 1.411695 -0.281506 12 1 0 -0.794492 2.369877 0.197657 13 1 0 -0.430400 1.390814 -1.305061 14 6 0 -1.285302 -0.949514 -0.266834 15 1 0 -0.928910 -1.112440 -1.260361 16 1 0 -1.711873 -1.796270 0.235513 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5373560 3.9905323 2.4635777 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5225410646 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\chir_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.854619 -0.000346 -0.000015 -0.519256 Ang= -62.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724603. 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. SCF Done: E(RHF) = -231.598014167 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0013 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 0.042563796 -0.005824473 -0.000099599 2 1 -0.001158850 0.000146578 0.000158499 3 6 -0.026588858 -0.000893590 -0.001407278 4 1 0.010487436 0.001717080 -0.000525054 5 1 0.014772688 0.001046735 0.001883719 6 6 -0.025486475 0.007949178 0.003568220 7 1 0.010589940 -0.001200747 0.001697572 8 1 0.003903735 -0.000814523 -0.001180231 9 6 -0.039887930 -0.003459509 0.002026261 10 1 0.000805055 -0.000110738 -0.000169679 11 6 0.023921678 0.005669571 -0.004365275 12 1 -0.004132706 -0.000585919 0.001263082 13 1 -0.011771704 -0.001033387 -0.001586606 14 6 0.029990579 -0.003615179 -0.003338847 15 1 -0.020786440 0.000441378 0.001168420 16 1 -0.007221944 0.000567545 0.000906796 ------------------------------------------------------------------- Cartesian Forces: Max 0.042563796 RMS 0.012545835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012260229 RMS 0.003803841 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05929 0.00949 0.01205 0.01248 0.01541 Eigenvalues --- 0.01581 0.01862 0.02455 0.03105 0.03385 Eigenvalues --- 0.03728 0.03869 0.04586 0.05631 0.05842 Eigenvalues --- 0.06112 0.06133 0.06322 0.07186 0.07469 Eigenvalues --- 0.08235 0.08411 0.10432 0.11790 0.14734 Eigenvalues --- 0.14864 0.14979 0.17127 0.33109 0.35907 Eigenvalues --- 0.37294 0.38968 0.39007 0.39665 0.39739 Eigenvalues --- 0.39812 0.40326 0.40375 0.40494 0.44064 Eigenvalues --- 0.49310 0.53393 Eigenvectors required to have negative eigenvalues: R11 R6 D43 D5 A32 1 0.50872 -0.46536 0.18249 0.17433 -0.16158 D1 R2 R14 R13 R3 1 0.15170 0.14386 0.14184 -0.14029 -0.13811 RFO step: Lambda0=8.903366771D-05 Lambda=-2.17763913D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.847 Iteration 1 RMS(Cart)= 0.03373189 RMS(Int)= 0.00237917 Iteration 2 RMS(Cart)= 0.00168673 RMS(Int)= 0.00179838 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00179838 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00179838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03222 0.00017 0.00000 -0.00071 -0.00071 2.03151 R2 2.59687 0.00101 0.00000 0.00423 0.00443 2.60129 R3 2.60626 -0.00398 0.00000 0.00481 0.00482 2.61108 R4 2.02347 -0.00050 0.00000 0.00076 0.00059 2.02406 R5 2.02412 -0.00074 0.00000 0.00045 0.00045 2.02456 R6 4.03432 0.00704 0.00000 -0.02449 -0.02404 4.01027 R7 4.30446 0.00534 0.00000 0.08585 0.08588 4.39034 R8 4.29800 0.00790 0.00000 0.17939 0.17916 4.47717 R9 2.02482 -0.00071 0.00000 0.00013 0.00013 2.02495 R10 2.02658 0.00025 0.00000 0.00140 0.00140 2.02798 R11 4.13353 0.01001 0.00000 -0.08827 -0.08850 4.04503 R12 2.03206 0.00014 0.00000 -0.00059 -0.00059 2.03146 R13 2.60822 -0.00401 0.00000 0.00427 0.00407 2.61229 R14 2.60104 0.00095 0.00000 0.00194 0.00193 2.60297 R15 2.02666 0.00029 0.00000 0.00146 0.00146 2.02812 R16 2.02386 -0.00080 0.00000 0.00062 0.00062 2.02449 R17 2.01826 -0.00116 0.00000 -0.00141 -0.00123 2.01703 R18 2.02766 0.00006 0.00000 0.00099 0.00099 2.02865 A1 2.07134 0.00062 0.00000 0.00562 0.00503 2.07637 A2 2.06627 0.00081 0.00000 0.00564 0.00503 2.07130 A3 2.14069 -0.00198 0.00000 -0.02088 -0.02452 2.11617 A4 2.11120 -0.00076 0.00000 -0.00602 -0.00974 2.10145 A5 2.11623 0.00005 0.00000 -0.01192 -0.01731 2.09892 A6 1.68058 0.00253 0.00000 0.03844 0.03919 1.71977 A7 1.47823 0.00305 0.00000 0.03605 0.03746 1.51570 A8 2.04836 -0.00048 0.00000 -0.00247 -0.00760 2.04076 A9 1.59944 0.00172 0.00000 0.04867 0.04861 1.64805 A10 1.54281 0.00494 0.00000 0.06970 0.07011 1.61293 A11 2.02349 0.00387 0.00000 0.06262 0.06237 2.08586 A12 2.11203 0.00028 0.00000 -0.01333 -0.01936 2.09268 A13 2.10625 -0.00101 0.00000 -0.00647 -0.00973 2.09652 A14 1.63804 0.00315 0.00000 0.05724 0.05832 1.69636 A15 2.04633 -0.00105 0.00000 -0.01151 -0.01548 2.03086 A16 1.56589 0.00343 0.00000 0.06311 0.06346 1.62935 A17 1.68768 0.00210 0.00000 0.03078 0.03026 1.71794 A18 2.06799 0.00060 0.00000 0.00593 0.00560 2.07359 A19 2.06435 0.00045 0.00000 0.00341 0.00312 2.06747 A20 2.14636 -0.00160 0.00000 -0.01805 -0.02173 2.12463 A21 1.67555 0.00316 0.00000 0.04706 0.04791 1.72345 A22 1.69122 0.00360 0.00000 0.03751 0.03711 1.72834 A23 1.53682 0.00262 0.00000 0.07082 0.07122 1.60804 A24 2.10508 -0.00132 0.00000 -0.00712 -0.01038 2.09470 A25 2.11011 0.00040 0.00000 -0.01464 -0.02056 2.08955 A26 2.04655 -0.00115 0.00000 -0.01276 -0.01746 2.02909 A27 1.67681 0.00424 0.00000 0.04533 0.04593 1.72275 A28 1.66043 0.00290 0.00000 0.04523 0.04511 1.70554 A29 2.13407 0.00114 0.00000 -0.00536 -0.01016 2.12392 A30 2.10967 -0.00062 0.00000 -0.00381 -0.00735 2.10232 A31 2.03510 -0.00122 0.00000 -0.00573 -0.01030 2.02480 A32 1.47217 0.00130 0.00000 -0.05034 -0.05038 1.42178 D1 0.05675 0.00475 0.00000 0.09307 0.09266 0.14941 D2 3.06446 -0.00608 0.00000 -0.09084 -0.09028 2.97418 D3 -1.61396 0.00129 0.00000 0.01313 0.01305 -1.60091 D4 -1.17275 0.00047 0.00000 0.00396 0.00377 -1.16898 D5 3.09055 -0.00130 0.00000 -0.01245 -0.01241 3.07814 D6 -0.18492 -0.01213 0.00000 -0.19636 -0.19535 -0.38028 D7 1.41984 -0.00476 0.00000 -0.09239 -0.09202 1.32782 D8 1.86105 -0.00559 0.00000 -0.10156 -0.10130 1.75975 D9 -3.04637 0.00480 0.00000 0.08015 0.07941 -2.96696 D10 -0.11630 -0.00537 0.00000 -0.09732 -0.09674 -0.21304 D11 1.63127 -0.00114 0.00000 -0.02708 -0.02694 1.60433 D12 0.20272 0.01084 0.00000 0.18537 0.18417 0.38689 D13 3.13279 0.00068 0.00000 0.00790 0.00802 3.14081 D14 -1.40283 0.00490 0.00000 0.07814 0.07782 -1.32501 D15 -0.97796 -0.00001 0.00000 0.00102 0.00172 -0.97624 D16 -3.10466 -0.00063 0.00000 -0.01108 -0.01068 -3.11533 D17 -3.09674 0.00026 0.00000 -0.00391 -0.00291 -3.09965 D18 1.05975 -0.00036 0.00000 -0.01600 -0.01531 1.04444 D19 1.13858 0.00068 0.00000 -0.00186 -0.00144 1.13713 D20 -0.98812 0.00006 0.00000 -0.01396 -0.01384 -1.00196 D21 0.91764 -0.00114 0.00000 -0.02942 -0.02923 0.88840 D22 0.98295 0.00123 0.00000 0.00628 0.00592 0.98887 D23 3.11057 0.00125 0.00000 0.01624 0.01590 3.12646 D24 -1.12664 0.00049 0.00000 0.01268 0.01218 -1.11445 D25 -1.13006 0.00058 0.00000 0.01288 0.01210 -1.11796 D26 0.99755 0.00060 0.00000 0.02283 0.02208 1.01964 D27 3.04353 -0.00016 0.00000 0.01928 0.01837 3.06190 D28 3.10389 0.00108 0.00000 0.01459 0.01444 3.11833 D29 -1.05168 0.00109 0.00000 0.02455 0.02442 -1.02726 D30 0.99430 0.00034 0.00000 0.02099 0.02071 1.01501 D31 1.66430 0.00099 0.00000 -0.01914 -0.01902 1.64528 D32 -0.11047 -0.00495 0.00000 -0.09139 -0.09073 -0.20120 D33 -3.02497 0.00600 0.00000 0.09037 0.08947 -2.93550 D34 -1.37386 0.00725 0.00000 0.08084 0.08058 -1.29329 D35 3.13455 0.00131 0.00000 0.00858 0.00886 -3.13978 D36 0.22005 0.01226 0.00000 0.19035 0.18906 0.40911 D37 -1.66977 0.00001 0.00000 0.01355 0.01350 -1.65628 D38 3.10844 -0.00243 0.00000 -0.08255 -0.08252 3.02591 D39 0.07034 0.00596 0.00000 0.09461 0.09447 0.16481 D40 1.36860 -0.00623 0.00000 -0.08608 -0.08562 1.28298 D41 -0.13638 -0.00867 0.00000 -0.18218 -0.18163 -0.31801 D42 3.10871 -0.00028 0.00000 -0.00502 -0.00464 3.10407 D43 2.02622 0.00350 0.00000 0.07680 0.07726 2.10348 D44 -1.21471 -0.00452 0.00000 -0.09313 -0.09216 -1.30687 Item Value Threshold Converged? Maximum Force 0.012260 0.000450 NO RMS Force 0.003804 0.000300 NO Maximum Displacement 0.143591 0.001800 NO RMS Displacement 0.034288 0.001200 NO Predicted change in Energy=-1.446001D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.640036 0.810104 0.373484 2 1 0 2.632094 0.801007 1.448444 3 6 0 2.549787 2.016274 -0.283696 4 1 0 2.610453 2.936373 0.261252 5 1 0 2.708926 2.067746 -1.341912 6 6 0 2.489917 -0.386522 -0.300839 7 1 0 2.654009 -0.427649 -1.358958 8 1 0 2.564495 -1.316544 0.229413 9 6 0 0.254797 0.899791 -1.162466 10 1 0 0.210190 0.905915 -2.236526 11 6 0 0.360614 -0.312716 -0.507057 12 1 0 0.211753 -1.228977 -1.045703 13 1 0 0.216237 -0.357586 0.553533 14 6 0 0.440894 2.096590 -0.506445 15 1 0 0.389342 2.166853 0.557358 16 1 0 0.387780 3.025037 -1.042728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075029 0.000000 3 C 1.376545 2.117536 0.000000 4 H 2.129434 2.443293 1.071089 0.000000 5 H 2.128143 3.065391 1.071353 1.826019 0.000000 6 C 1.381724 2.119064 2.403603 3.372256 2.674927 7 H 2.129221 3.064569 2.672042 3.734116 2.496057 8 H 2.132861 2.444306 3.372117 4.253285 3.734079 9 C 2.838406 3.532442 2.699213 3.423997 2.723797 10 H 3.567279 4.410854 3.243479 4.015335 2.897217 11 C 2.689209 3.197497 3.204148 4.025997 3.446470 12 H 3.473975 4.024879 4.071696 4.981168 4.146323 13 H 2.696427 2.824813 3.432436 4.082629 3.960864 14 C 2.695468 3.209592 2.122144 2.449813 2.417190 15 H 2.634426 2.772996 2.323267 2.369214 2.999587 16 H 3.461826 4.023580 2.503599 2.578469 2.528564 6 7 8 9 10 6 C 0.000000 7 H 1.071557 0.000000 8 H 1.073159 1.822381 0.000000 9 C 2.718963 2.748986 3.490584 0.000000 10 H 3.257980 2.919036 4.069759 1.075003 0.000000 11 C 2.140538 2.449206 2.531235 1.382364 2.121026 12 H 2.540587 2.589377 2.677496 2.132402 2.444550 13 H 2.429075 3.099236 2.557141 2.127706 3.062825 14 C 3.225928 3.463587 4.086643 1.377433 2.112844 15 H 3.415939 3.941119 4.119817 2.140407 3.070480 16 H 4.075306 4.142081 5.020534 2.132767 2.438723 11 12 13 14 15 11 C 0.000000 12 H 1.073235 0.000000 13 H 1.071311 1.821235 0.000000 14 C 2.410643 3.376788 2.682722 0.000000 15 H 2.698530 3.759388 2.530369 1.067366 0.000000 16 H 3.380574 4.257655 3.744277 1.073516 1.815698 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 1.375607 -0.094541 -0.310207 2 1 0 1.742401 -0.117045 -1.320475 3 6 0 0.940164 -1.265807 0.267202 4 1 0 1.092031 -2.203402 -0.227856 5 1 0 0.715805 -1.300733 1.314217 6 6 0 1.123651 1.130765 0.276569 7 1 0 0.913394 1.187464 1.325765 8 1 0 1.472224 2.032678 -0.188961 9 6 0 -1.390423 0.095511 0.297666 10 1 0 -1.805589 0.126080 1.288795 11 6 0 -0.940436 1.271613 -0.272622 12 1 0 -1.172723 2.213818 0.185772 13 1 0 -0.702166 1.298457 -1.316755 14 6 0 -1.111302 -1.132931 -0.259419 15 1 0 -0.797135 -1.229783 -1.274894 16 1 0 -1.441800 -2.035194 0.219253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5825378 3.9169259 2.4417362 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9371935948 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\chir_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996838 -0.000154 0.001615 -0.079440 Ang= -9.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. 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. SCF Done: E(RHF) = -231.612175831 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 2.0015 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 0.020739155 -0.000879111 -0.002338094 2 1 -0.001011127 0.000161562 0.000217631 3 6 -0.014427371 -0.001126458 0.000431287 4 1 0.006756112 0.002116552 -0.000724667 5 1 0.006740731 0.001642949 0.001092374 6 6 -0.017804673 0.002442598 0.002421319 7 1 0.004894714 -0.001524098 0.000502399 8 1 0.001992215 -0.001006210 -0.001086672 9 6 -0.019019788 0.000693302 0.002830678 10 1 0.000717783 -0.000194817 -0.000213034 11 6 0.016295711 0.001028198 -0.002009423 12 1 -0.001915698 -0.000876049 0.001001184 13 1 -0.005396148 -0.001577674 -0.000564766 14 6 0.018648826 -0.001508991 -0.004035672 15 1 -0.013528460 0.000061129 0.001728854 16 1 -0.003681983 0.000547117 0.000746604 ------------------------------------------------------------------- Cartesian Forces: Max 0.020739155 RMS 0.007003253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005788740 RMS 0.001772810 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05912 0.00934 0.01232 0.01376 0.01532 Eigenvalues --- 0.01673 0.01807 0.02433 0.03073 0.03371 Eigenvalues --- 0.03700 0.03832 0.04531 0.05634 0.05798 Eigenvalues --- 0.06089 0.06101 0.06285 0.07103 0.07421 Eigenvalues --- 0.08156 0.08351 0.10342 0.11684 0.14432 Eigenvalues --- 0.14588 0.14932 0.16909 0.33029 0.35858 Eigenvalues --- 0.37253 0.38957 0.39006 0.39664 0.39738 Eigenvalues --- 0.39810 0.40325 0.40373 0.40498 0.43965 Eigenvalues --- 0.49291 0.53466 Eigenvectors required to have negative eigenvalues: R11 R6 D43 D5 A32 1 0.51747 -0.46460 0.17503 0.17102 -0.15755 R2 D1 R14 R13 R3 1 0.14346 0.14321 0.14200 -0.14074 -0.13915 RFO step: Lambda0=2.751781482D-05 Lambda=-9.61238049D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.841 Iteration 1 RMS(Cart)= 0.02287423 RMS(Int)= 0.00174495 Iteration 2 RMS(Cart)= 0.00117660 RMS(Int)= 0.00127751 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00127751 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00127751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03151 0.00022 0.00000 0.00050 0.00050 2.03201 R2 2.60129 0.00114 0.00000 0.01045 0.01049 2.61178 R3 2.61108 0.00089 0.00000 0.00661 0.00666 2.61774 R4 2.02406 0.00059 0.00000 0.00343 0.00334 2.02741 R5 2.02456 0.00000 0.00000 0.00210 0.00210 2.02666 R6 4.01027 0.00098 0.00000 -0.08261 -0.08281 3.92746 R7 4.39034 0.00299 0.00000 0.08178 0.08169 4.47202 R8 4.47717 0.00514 0.00000 0.18794 0.18810 4.66526 R9 2.02495 0.00031 0.00000 0.00221 0.00221 2.02716 R10 2.02798 0.00047 0.00000 0.00264 0.00264 2.03062 R11 4.04503 -0.00058 0.00000 -0.10678 -0.10682 3.93821 R12 2.03146 0.00018 0.00000 0.00038 0.00038 2.03185 R13 2.61229 0.00119 0.00000 0.00651 0.00648 2.61877 R14 2.60297 0.00106 0.00000 0.00813 0.00808 2.61106 R15 2.02812 0.00051 0.00000 0.00284 0.00284 2.03096 R16 2.02449 0.00023 0.00000 0.00270 0.00270 2.02718 R17 2.01703 0.00044 0.00000 0.00386 0.00426 2.02129 R18 2.02865 0.00028 0.00000 0.00118 0.00118 2.02983 A1 2.07637 -0.00027 0.00000 -0.00368 -0.00399 2.07238 A2 2.07130 -0.00016 0.00000 -0.00218 -0.00263 2.06867 A3 2.11617 -0.00013 0.00000 -0.00881 -0.01090 2.10527 A4 2.10145 -0.00001 0.00000 -0.00895 -0.01191 2.08955 A5 2.09892 -0.00029 0.00000 -0.01177 -0.01533 2.08359 A6 1.71977 0.00105 0.00000 0.03046 0.03036 1.75013 A7 1.51570 0.00136 0.00000 0.02994 0.03111 1.54681 A8 2.04076 -0.00106 0.00000 -0.02159 -0.02551 2.01525 A9 1.64805 0.00128 0.00000 0.05546 0.05523 1.70328 A10 1.61293 0.00205 0.00000 0.05118 0.05195 1.66488 A11 2.08586 0.00178 0.00000 0.04476 0.04396 2.12982 A12 2.09268 -0.00053 0.00000 -0.00901 -0.01156 2.08111 A13 2.09652 0.00006 0.00000 -0.00649 -0.00797 2.08855 A14 1.69636 0.00170 0.00000 0.04415 0.04416 1.74052 A15 2.03086 -0.00110 0.00000 -0.02238 -0.02390 2.00696 A16 1.62935 0.00167 0.00000 0.03490 0.03521 1.66457 A17 1.71794 0.00074 0.00000 0.02092 0.02067 1.73861 A18 2.07359 -0.00029 0.00000 -0.00296 -0.00325 2.07035 A19 2.06747 -0.00003 0.00000 0.00082 0.00036 2.06783 A20 2.12463 -0.00020 0.00000 -0.01204 -0.01425 2.11038 A21 1.72345 0.00137 0.00000 0.03088 0.03140 1.75485 A22 1.72834 0.00115 0.00000 0.01887 0.01878 1.74711 A23 1.60804 0.00166 0.00000 0.04340 0.04312 1.65117 A24 2.09470 -0.00012 0.00000 -0.00669 -0.00773 2.08696 A25 2.08955 -0.00035 0.00000 -0.00638 -0.00870 2.08085 A26 2.02909 -0.00120 0.00000 -0.02388 -0.02530 2.00378 A27 1.72275 0.00159 0.00000 0.03626 0.03671 1.75946 A28 1.70554 0.00140 0.00000 0.03617 0.03634 1.74188 A29 2.12392 -0.00027 0.00000 -0.02449 -0.02966 2.09426 A30 2.10232 0.00014 0.00000 -0.00385 -0.00731 2.09501 A31 2.02480 -0.00099 0.00000 -0.01406 -0.01974 2.00506 A32 1.42178 -0.00070 0.00000 -0.07589 -0.07618 1.34561 D1 0.14941 0.00243 0.00000 0.08938 0.08863 0.23804 D2 2.97418 -0.00274 0.00000 -0.06946 -0.06883 2.90534 D3 -1.60091 0.00026 0.00000 0.00682 0.00711 -1.59380 D4 -1.16898 0.00020 0.00000 0.00022 -0.00041 -1.16940 D5 3.07814 -0.00062 0.00000 0.00944 0.00893 3.08707 D6 -0.38028 -0.00579 0.00000 -0.14940 -0.14854 -0.52882 D7 1.32782 -0.00279 0.00000 -0.07312 -0.07259 1.25523 D8 1.75975 -0.00285 0.00000 -0.07972 -0.08012 1.67963 D9 -2.96696 0.00203 0.00000 0.04976 0.04927 -2.91769 D10 -0.21304 -0.00281 0.00000 -0.06661 -0.06630 -0.27934 D11 1.60433 -0.00084 0.00000 -0.01571 -0.01589 1.58843 D12 0.38689 0.00508 0.00000 0.12964 0.12897 0.51586 D13 3.14081 0.00024 0.00000 0.01328 0.01340 -3.12898 D14 -1.32501 0.00221 0.00000 0.06417 0.06381 -1.26120 D15 -0.97624 0.00085 0.00000 0.01040 0.01060 -0.96563 D16 -3.11533 -0.00008 0.00000 -0.00466 -0.00360 -3.11893 D17 -3.09965 0.00038 0.00000 0.00158 0.00168 -3.09797 D18 1.04444 -0.00055 0.00000 -0.01348 -0.01252 1.03192 D19 1.13713 0.00111 0.00000 0.01291 0.01246 1.14960 D20 -1.00196 0.00018 0.00000 -0.00216 -0.00174 -1.00370 D21 0.88840 -0.00099 0.00000 -0.03945 -0.03930 0.84910 D22 0.98887 -0.00037 0.00000 -0.00626 -0.00656 0.98231 D23 3.12646 0.00022 0.00000 0.00089 0.00077 3.12724 D24 -1.11445 -0.00054 0.00000 -0.01258 -0.01296 -1.12741 D25 -1.11796 -0.00038 0.00000 -0.00975 -0.01022 -1.12818 D26 1.01964 0.00021 0.00000 -0.00260 -0.00289 1.01674 D27 3.06190 -0.00055 0.00000 -0.01607 -0.01662 3.04528 D28 3.11833 0.00030 0.00000 0.00325 0.00324 3.12157 D29 -1.02726 0.00089 0.00000 0.01040 0.01057 -1.01669 D30 1.01501 0.00014 0.00000 -0.00307 -0.00316 1.01184 D31 1.64528 -0.00024 0.00000 -0.02198 -0.02164 1.62365 D32 -0.20120 -0.00246 0.00000 -0.06233 -0.06197 -0.26317 D33 -2.93550 0.00245 0.00000 0.04593 0.04579 -2.88971 D34 -1.29329 0.00274 0.00000 0.05922 0.05925 -1.23403 D35 -3.13978 0.00052 0.00000 0.01886 0.01893 -3.12085 D36 0.40911 0.00543 0.00000 0.12712 0.12668 0.53579 D37 -1.65628 0.00016 0.00000 0.02361 0.02354 -1.63274 D38 3.02591 -0.00204 0.00000 -0.09390 -0.09316 2.93276 D39 0.16481 0.00291 0.00000 0.08927 0.08908 0.25389 D40 1.28298 -0.00284 0.00000 -0.05772 -0.05764 1.22534 D41 -0.31801 -0.00504 0.00000 -0.17524 -0.17434 -0.49235 D42 3.10407 -0.00009 0.00000 0.00793 0.00790 3.11197 D43 2.10348 0.00208 0.00000 0.08237 0.08134 2.18483 D44 -1.30687 -0.00249 0.00000 -0.09149 -0.08995 -1.39682 Item Value Threshold Converged? Maximum Force 0.005789 0.000450 NO RMS Force 0.001773 0.000300 NO Maximum Displacement 0.127545 0.001800 NO RMS Displacement 0.023091 0.001200 NO Predicted change in Energy=-5.922932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.666725 0.811537 0.370158 2 1 0 2.664403 0.802692 1.445413 3 6 0 2.531975 2.021140 -0.284736 4 1 0 2.647781 2.937402 0.261228 5 1 0 2.748834 2.078700 -1.333466 6 6 0 2.457732 -0.381728 -0.301668 7 1 0 2.660472 -0.433145 -1.353808 8 1 0 2.555259 -1.313002 0.225484 9 6 0 0.234836 0.898768 -1.161734 10 1 0 0.196536 0.901161 -2.236255 11 6 0 0.384868 -0.312554 -0.505520 12 1 0 0.217304 -1.229737 -1.040086 13 1 0 0.192882 -0.364444 0.548622 14 6 0 0.466965 2.093757 -0.508096 15 1 0 0.321848 2.161712 0.549451 16 1 0 0.372901 3.023438 -1.037836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075294 0.000000 3 C 1.382094 2.120276 0.000000 4 H 2.128738 2.441221 1.072858 0.000000 5 H 2.124800 3.059002 1.072462 1.814009 0.000000 6 C 1.385247 2.120814 2.404074 3.371883 2.683850 7 H 2.126343 3.059893 2.680101 3.737525 2.513481 8 H 2.132375 2.444647 3.373036 4.251561 3.737838 9 C 2.875481 3.565002 2.702905 3.464557 2.782430 10 H 3.592110 4.433367 3.243001 4.048741 2.952262 11 C 2.690217 3.200967 3.178827 4.033720 3.462936 12 H 3.486439 4.036925 4.061583 4.996568 4.176179 13 H 2.744937 2.876604 3.443378 4.124477 4.005508 14 C 2.693392 3.211196 2.078323 2.461616 2.426600 15 H 2.711747 2.852586 2.366493 2.468752 3.072870 16 H 3.483760 4.043417 2.496670 2.621078 2.573905 6 7 8 9 10 6 C 0.000000 7 H 1.072728 0.000000 8 H 1.074557 1.810906 0.000000 9 C 2.705670 2.773913 3.492945 0.000000 10 H 3.240593 2.937697 4.065249 1.075206 0.000000 11 C 2.084013 2.431565 2.499173 1.385794 2.122267 12 H 2.506771 2.588831 2.659818 2.132050 2.443763 13 H 2.419264 3.116562 2.566127 2.126683 3.058972 14 C 3.183361 3.451367 4.062649 1.381711 2.117062 15 H 3.428629 3.978045 4.143274 2.128557 3.060204 16 H 4.060003 4.157017 5.016311 2.132754 2.443640 11 12 13 14 15 11 C 0.000000 12 H 1.074739 0.000000 13 H 1.072738 1.809232 0.000000 14 C 2.407712 3.375049 2.689708 0.000000 15 H 2.690526 3.746930 2.529446 1.069618 0.000000 16 H 3.378217 4.256021 3.745264 1.074141 1.806836 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 1.402337 -0.020200 -0.296851 2 1 0 1.776401 -0.021010 -1.304984 3 6 0 0.990028 -1.216103 0.259924 4 1 0 1.245792 -2.141726 -0.218440 5 1 0 0.823675 -1.274317 1.317806 6 6 0 1.028512 1.187645 0.269077 7 1 0 0.852920 1.238980 1.326091 8 1 0 1.348153 2.108457 -0.183258 9 6 0 -1.412811 0.021349 0.287615 10 1 0 -1.824324 0.030515 1.280913 11 6 0 -0.985660 1.218236 -0.265042 12 1 0 -1.285827 2.147118 0.184560 13 1 0 -0.794409 1.269564 -1.319345 14 6 0 -1.023776 -1.189145 -0.253200 15 1 0 -0.793159 -1.259767 -1.295270 16 1 0 -1.341005 -2.108506 0.202783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5978463 3.9428228 2.4478468 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1031878911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\chir_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999621 -0.000637 0.001656 -0.027458 Ang= -3.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724548. 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. SCF Done: E(RHF) = -231.617917224 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0016 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 0.007697904 -0.000577252 -0.001715188 2 1 -0.000569884 0.000106318 0.000150729 3 6 -0.006410844 -0.000288268 0.000505494 4 1 0.003175721 0.001454723 -0.000286522 5 1 0.001691703 0.001087846 0.000079589 6 6 -0.008584182 0.000428518 0.001317478 7 1 0.001648396 -0.000824750 -0.000027707 8 1 0.000621581 -0.000468721 -0.000394156 9 6 -0.006630006 -0.000133971 0.000897771 10 1 0.000602726 -0.000163069 -0.000208439 11 6 0.007816981 -0.000340841 -0.000796167 12 1 -0.000569468 -0.000332007 0.000266137 13 1 -0.001828843 -0.000693993 -0.000116311 14 6 0.008241841 -0.000039936 -0.000967075 15 1 -0.005866752 0.000385082 0.001469265 16 1 -0.001036873 0.000400320 -0.000174896 ------------------------------------------------------------------- Cartesian Forces: Max 0.008584182 RMS 0.002953468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002625672 RMS 0.000783324 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05859 0.00940 0.01233 0.01419 0.01541 Eigenvalues --- 0.01623 0.01848 0.02404 0.03034 0.03351 Eigenvalues --- 0.03671 0.03796 0.04482 0.05594 0.05735 Eigenvalues --- 0.06047 0.06063 0.06238 0.07011 0.07355 Eigenvalues --- 0.07981 0.08289 0.10338 0.11546 0.14055 Eigenvalues --- 0.14250 0.14855 0.16665 0.32918 0.35706 Eigenvalues --- 0.37165 0.38941 0.39004 0.39662 0.39737 Eigenvalues --- 0.39808 0.40324 0.40372 0.40498 0.43874 Eigenvalues --- 0.49272 0.53516 Eigenvectors required to have negative eigenvalues: R11 R6 D43 D5 A32 1 -0.52253 0.46624 -0.16782 -0.16674 0.15522 R2 R14 R13 R3 D1 1 -0.14358 -0.14249 0.14112 0.13985 -0.13672 RFO step: Lambda0=1.018618019D-05 Lambda=-2.48590231D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01842229 RMS(Int)= 0.00090453 Iteration 2 RMS(Cart)= 0.00064952 RMS(Int)= 0.00059229 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00059229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03201 0.00015 0.00000 0.00074 0.00074 2.03275 R2 2.61178 0.00128 0.00000 0.01130 0.01131 2.62309 R3 2.61774 0.00099 0.00000 0.00499 0.00491 2.62265 R4 2.02741 0.00085 0.00000 0.00455 0.00442 2.03183 R5 2.02666 0.00032 0.00000 0.00238 0.00238 2.02904 R6 3.92746 -0.00127 0.00000 -0.08328 -0.08316 3.84430 R7 4.47202 0.00120 0.00000 0.05734 0.05691 4.52894 R8 4.66526 0.00223 0.00000 0.14389 0.14407 4.80933 R9 2.02716 0.00038 0.00000 0.00208 0.00208 2.02925 R10 2.03062 0.00027 0.00000 0.00215 0.00215 2.03277 R11 3.93821 -0.00263 0.00000 -0.10197 -0.10198 3.83623 R12 2.03185 0.00019 0.00000 0.00088 0.00088 2.03273 R13 2.61877 0.00110 0.00000 0.00408 0.00407 2.62285 R14 2.61106 0.00184 0.00000 0.01129 0.01137 2.62242 R15 2.03096 0.00024 0.00000 0.00197 0.00197 2.03293 R16 2.02718 0.00025 0.00000 0.00236 0.00236 2.02954 R17 2.02129 0.00109 0.00000 0.00769 0.00817 2.02945 R18 2.02983 0.00052 0.00000 0.00254 0.00254 2.03238 A1 2.07238 -0.00040 0.00000 -0.00783 -0.00795 2.06443 A2 2.06867 -0.00019 0.00000 -0.00312 -0.00339 2.06528 A3 2.10527 0.00030 0.00000 -0.00278 -0.00371 2.10156 A4 2.08955 0.00023 0.00000 -0.01097 -0.01247 2.07707 A5 2.08359 -0.00010 0.00000 -0.00456 -0.00583 2.07777 A6 1.75013 0.00035 0.00000 0.02037 0.02010 1.77023 A7 1.54681 0.00057 0.00000 0.02409 0.02469 1.57150 A8 2.01525 -0.00073 0.00000 -0.02546 -0.02691 1.98834 A9 1.70328 0.00066 0.00000 0.04723 0.04719 1.75048 A10 1.66488 0.00027 0.00000 0.02170 0.02219 1.68707 A11 2.12982 0.00033 0.00000 0.01520 0.01453 2.14435 A12 2.08111 -0.00039 0.00000 -0.00617 -0.00721 2.07390 A13 2.08855 0.00017 0.00000 -0.00792 -0.00855 2.08001 A14 1.74052 0.00085 0.00000 0.03299 0.03280 1.77332 A15 2.00696 -0.00047 0.00000 -0.01737 -0.01794 1.98902 A16 1.66457 0.00032 0.00000 0.01780 0.01802 1.68259 A17 1.73861 0.00022 0.00000 0.01340 0.01337 1.75198 A18 2.07035 -0.00037 0.00000 -0.00557 -0.00594 2.06441 A19 2.06783 -0.00007 0.00000 -0.00329 -0.00371 2.06412 A20 2.11038 0.00018 0.00000 -0.00648 -0.00743 2.10295 A21 1.75485 0.00035 0.00000 0.01969 0.01991 1.77477 A22 1.74711 0.00019 0.00000 0.00749 0.00746 1.75457 A23 1.65117 0.00079 0.00000 0.02900 0.02890 1.68007 A24 2.08696 0.00014 0.00000 -0.00681 -0.00710 2.07986 A25 2.08085 -0.00034 0.00000 -0.00523 -0.00619 2.07466 A26 2.00378 -0.00046 0.00000 -0.01584 -0.01631 1.98748 A27 1.75946 0.00014 0.00000 0.01850 0.01855 1.77801 A28 1.74188 0.00030 0.00000 0.01712 0.01749 1.75937 A29 2.09426 -0.00007 0.00000 -0.01836 -0.02072 2.07353 A30 2.09501 0.00005 0.00000 -0.01178 -0.01310 2.08191 A31 2.00506 -0.00063 0.00000 -0.01720 -0.02007 1.98499 A32 1.34561 -0.00091 0.00000 -0.06298 -0.06307 1.28253 D1 0.23804 0.00102 0.00000 0.06862 0.06816 0.30620 D2 2.90534 -0.00058 0.00000 -0.03430 -0.03411 2.87123 D3 -1.59380 -0.00008 0.00000 0.00261 0.00289 -1.59091 D4 -1.16940 0.00018 0.00000 -0.00121 -0.00164 -1.17104 D5 3.08707 -0.00011 0.00000 0.01493 0.01459 3.10166 D6 -0.52882 -0.00171 0.00000 -0.08799 -0.08768 -0.61649 D7 1.25523 -0.00121 0.00000 -0.05108 -0.05068 1.20455 D8 1.67963 -0.00095 0.00000 -0.05490 -0.05521 1.62442 D9 -2.91769 0.00067 0.00000 0.03606 0.03575 -2.88194 D10 -0.27934 -0.00098 0.00000 -0.03795 -0.03781 -0.31715 D11 1.58843 -0.00011 0.00000 -0.00324 -0.00344 1.58500 D12 0.51586 0.00184 0.00000 0.09041 0.09010 0.60595 D13 -3.12898 0.00018 0.00000 0.01640 0.01653 -3.11245 D14 -1.26120 0.00106 0.00000 0.05111 0.05090 -1.21030 D15 -0.96563 0.00056 0.00000 0.00614 0.00617 -0.95946 D16 -3.11893 0.00036 0.00000 0.00674 0.00752 -3.11140 D17 -3.09797 0.00003 0.00000 -0.00193 -0.00218 -3.10015 D18 1.03192 -0.00018 0.00000 -0.00133 -0.00083 1.03110 D19 1.14960 0.00061 0.00000 0.01172 0.01131 1.16091 D20 -1.00370 0.00041 0.00000 0.01232 0.01267 -0.99104 D21 0.84910 -0.00081 0.00000 -0.03843 -0.03811 0.81100 D22 0.98231 -0.00052 0.00000 -0.01507 -0.01521 0.96710 D23 3.12724 -0.00019 0.00000 -0.01328 -0.01337 3.11387 D24 -1.12741 -0.00045 0.00000 -0.02137 -0.02160 -1.14901 D25 -1.12818 -0.00038 0.00000 -0.02023 -0.02043 -1.14862 D26 1.01674 -0.00005 0.00000 -0.01844 -0.01859 0.99815 D27 3.04528 -0.00031 0.00000 -0.02653 -0.02682 3.01846 D28 3.12157 -0.00002 0.00000 -0.00906 -0.00900 3.11257 D29 -1.01669 0.00031 0.00000 -0.00727 -0.00716 -1.02385 D30 1.01184 0.00006 0.00000 -0.01536 -0.01539 0.99645 D31 1.62365 -0.00037 0.00000 -0.02599 -0.02588 1.59777 D32 -0.26317 -0.00088 0.00000 -0.04542 -0.04526 -0.30843 D33 -2.88971 0.00068 0.00000 0.01877 0.01871 -2.87100 D34 -1.23403 0.00067 0.00000 0.03593 0.03588 -1.19816 D35 -3.12085 0.00016 0.00000 0.01649 0.01649 -3.10436 D36 0.53579 0.00171 0.00000 0.08068 0.08046 0.61625 D37 -1.63274 0.00043 0.00000 0.03252 0.03254 -1.60020 D38 2.93276 -0.00085 0.00000 -0.05933 -0.05904 2.87372 D39 0.25389 0.00091 0.00000 0.06121 0.06100 0.31489 D40 1.22534 -0.00066 0.00000 -0.02967 -0.02956 1.19578 D41 -0.49235 -0.00193 0.00000 -0.12152 -0.12113 -0.61348 D42 3.11197 -0.00018 0.00000 -0.00098 -0.00110 3.11087 D43 2.18483 0.00073 0.00000 0.05386 0.05351 2.23833 D44 -1.39682 -0.00078 0.00000 -0.05936 -0.05838 -1.45519 Item Value Threshold Converged? Maximum Force 0.002626 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.097259 0.001800 NO RMS Displacement 0.018426 0.001200 NO Predicted change in Energy=-1.406492D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.679839 0.811837 0.361775 2 1 0 2.687519 0.806582 1.437418 3 6 0 2.511596 2.026405 -0.288826 4 1 0 2.678093 2.937697 0.256954 5 1 0 2.748505 2.095254 -1.333818 6 6 0 2.426880 -0.381052 -0.300907 7 1 0 2.650979 -0.448743 -1.348909 8 1 0 2.537634 -1.309789 0.230409 9 6 0 0.231069 0.898100 -1.155973 10 1 0 0.210816 0.900978 -2.231451 11 6 0 0.408186 -0.314756 -0.504809 12 1 0 0.234900 -1.229462 -1.043870 13 1 0 0.182449 -0.378427 0.543255 14 6 0 0.489424 2.093592 -0.500355 15 1 0 0.270381 2.166394 0.548486 16 1 0 0.373053 3.021086 -1.032225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075684 0.000000 3 C 1.388079 2.121046 0.000000 4 H 2.128443 2.436233 1.075197 0.000000 5 H 2.127654 3.056819 1.073719 1.801450 0.000000 6 C 1.387847 2.121363 2.408977 3.374671 2.702303 7 H 2.125167 3.056272 2.696212 3.748000 2.545911 8 H 2.130441 2.440977 3.376459 4.249891 3.753078 9 C 2.882269 3.573262 2.688089 3.484859 2.793258 10 H 3.581737 4.427592 3.214649 4.053127 2.944810 11 C 2.679661 3.197656 3.154682 4.038713 3.460129 12 H 3.481446 4.039506 4.044021 5.002653 4.178039 13 H 2.772476 2.911898 3.449711 4.160155 4.028294 14 C 2.680313 3.200465 2.034315 2.465015 2.407926 15 H 2.770411 2.912361 2.396609 2.544990 3.112752 16 H 3.485007 4.044739 2.472933 2.642375 2.567273 6 7 8 9 10 6 C 0.000000 7 H 1.073831 0.000000 8 H 1.075694 1.802358 0.000000 9 C 2.681222 2.776180 3.480959 0.000000 10 H 3.206484 2.924897 4.045038 1.075673 0.000000 11 C 2.030048 2.400120 2.462759 1.387950 2.120909 12 H 2.465069 2.557344 2.633026 2.130516 2.439201 13 H 2.397934 3.111089 2.551902 2.125856 3.055598 14 C 3.149186 3.443230 4.038834 1.387726 2.120529 15 H 3.444044 4.013266 4.162387 2.124922 3.054975 16 H 4.040739 4.162805 5.003612 2.131324 2.441172 11 12 13 14 15 11 C 0.000000 12 H 1.075780 0.000000 13 H 1.073988 1.801660 0.000000 14 C 2.409722 3.376815 2.700784 0.000000 15 H 2.698986 3.750826 2.546345 1.073940 0.000000 16 H 3.377461 4.252808 3.751687 1.075487 1.799913 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 1.411257 0.031294 -0.282994 2 1 0 1.795486 0.041199 -1.287666 3 6 0 1.012658 -1.183827 0.256785 4 1 0 1.350093 -2.094802 -0.203989 5 1 0 0.867551 -1.260390 1.317895 6 6 0 0.954898 1.224456 0.259428 7 1 0 0.798204 1.284576 1.320062 8 1 0 1.254789 2.154001 -0.191270 9 6 0 -1.414896 -0.029584 0.279701 10 1 0 -1.810815 -0.036947 1.279834 11 6 0 -1.007806 1.183712 -0.257510 12 1 0 -1.349208 2.098219 0.194622 13 1 0 -0.851216 1.254964 -1.317629 14 6 0 -0.955987 -1.225450 -0.254237 15 1 0 -0.794318 -1.290743 -1.313929 16 1 0 -1.261318 -2.153680 0.195024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5971489 4.0092220 2.4660481 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6057829504 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\chir_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 -0.000329 0.001507 -0.018428 Ang= -2.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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. SCF Done: E(RHF) = -231.619277628 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0017 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 0.000825502 0.000556734 -0.000501262 2 1 -0.000022142 -0.000044222 0.000044758 3 6 -0.001044036 0.000131438 0.000787129 4 1 0.000127633 0.000540019 0.000127060 5 1 -0.000413206 -0.000146810 -0.000370801 6 6 -0.001343531 -0.000876734 0.000083165 7 1 0.000123318 -0.000213427 -0.000202076 8 1 -0.000004386 -0.000102524 0.000051663 9 6 -0.000101975 0.000608324 -0.000725846 10 1 0.000137371 -0.000042393 -0.000115138 11 6 0.001212589 -0.000928039 0.000404980 12 1 -0.000049372 -0.000012040 -0.000120532 13 1 -0.000032329 -0.000112222 0.000112778 14 6 0.000252390 0.000501965 0.000729034 15 1 -0.000059149 0.000053577 0.000206281 16 1 0.000391324 0.000086353 -0.000511193 ------------------------------------------------------------------- Cartesian Forces: Max 0.001343531 RMS 0.000481352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001200267 RMS 0.000270465 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05812 0.00945 0.01233 0.01436 0.01529 Eigenvalues --- 0.01659 0.01853 0.02384 0.03001 0.03335 Eigenvalues --- 0.03645 0.03766 0.04445 0.05556 0.05679 Eigenvalues --- 0.05993 0.06039 0.06204 0.06939 0.07312 Eigenvalues --- 0.07796 0.08246 0.10290 0.11433 0.13738 Eigenvalues --- 0.13946 0.14748 0.16469 0.32788 0.35511 Eigenvalues --- 0.37054 0.38924 0.39002 0.39661 0.39736 Eigenvalues --- 0.39806 0.40324 0.40369 0.40498 0.43804 Eigenvalues --- 0.49255 0.53538 Eigenvectors required to have negative eigenvalues: R11 R6 D5 D43 A32 1 -0.52730 0.46562 -0.16313 -0.16245 0.15265 R2 R14 R13 R3 R7 1 -0.14350 -0.14268 0.14133 0.14032 0.13909 RFO step: Lambda0=1.965402217D-06 Lambda=-7.32852237D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00488136 RMS(Int)= 0.00001949 Iteration 2 RMS(Cart)= 0.00001892 RMS(Int)= 0.00000862 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03275 0.00004 0.00000 0.00023 0.00023 2.03297 R2 2.62309 0.00034 0.00000 0.00225 0.00224 2.62533 R3 2.62265 0.00096 0.00000 0.00211 0.00210 2.62475 R4 2.03183 0.00054 0.00000 0.00157 0.00156 2.03339 R5 2.02904 0.00026 0.00000 0.00077 0.00077 2.02980 R6 3.84430 -0.00074 0.00000 -0.01981 -0.01979 3.82450 R7 4.52894 -0.00013 0.00000 -0.00313 -0.00314 4.52579 R8 4.80933 0.00001 0.00000 0.00943 0.00943 4.81876 R9 2.02925 0.00024 0.00000 0.00059 0.00059 2.02983 R10 2.03277 0.00011 0.00000 0.00050 0.00050 2.03326 R11 3.83623 -0.00091 0.00000 -0.01513 -0.01514 3.82109 R12 2.03273 0.00011 0.00000 0.00038 0.00038 2.03310 R13 2.62285 0.00120 0.00000 0.00194 0.00194 2.62479 R14 2.62242 0.00074 0.00000 0.00285 0.00286 2.62528 R15 2.03293 0.00008 0.00000 0.00038 0.00038 2.03331 R16 2.02954 0.00012 0.00000 0.00038 0.00038 2.02992 R17 2.02945 0.00032 0.00000 0.00103 0.00104 2.03049 R18 2.03238 0.00028 0.00000 0.00092 0.00092 2.03330 A1 2.06443 -0.00014 0.00000 -0.00130 -0.00130 2.06313 A2 2.06528 -0.00014 0.00000 -0.00164 -0.00164 2.06364 A3 2.10156 0.00026 0.00000 0.00089 0.00087 2.10243 A4 2.07707 0.00020 0.00000 -0.00059 -0.00064 2.07643 A5 2.07777 -0.00020 0.00000 -0.00351 -0.00352 2.07424 A6 1.77023 0.00025 0.00000 0.00610 0.00609 1.77633 A7 1.57150 0.00027 0.00000 0.00696 0.00696 1.57846 A8 1.98834 0.00005 0.00000 -0.00246 -0.00248 1.98586 A9 1.75048 -0.00002 0.00000 0.00666 0.00666 1.75714 A10 1.68707 -0.00035 0.00000 -0.00112 -0.00111 1.68596 A11 2.14435 -0.00027 0.00000 -0.00103 -0.00104 2.14331 A12 2.07390 -0.00007 0.00000 0.00110 0.00110 2.07500 A13 2.08001 0.00013 0.00000 -0.00277 -0.00278 2.07722 A14 1.77332 -0.00002 0.00000 0.00447 0.00445 1.77777 A15 1.98902 -0.00007 0.00000 -0.00233 -0.00233 1.98669 A16 1.68259 -0.00008 0.00000 -0.00056 -0.00056 1.68202 A17 1.75198 0.00012 0.00000 0.00322 0.00323 1.75521 A18 2.06441 -0.00014 0.00000 -0.00216 -0.00217 2.06224 A19 2.06412 0.00005 0.00000 -0.00091 -0.00092 2.06320 A20 2.10295 0.00010 0.00000 0.00083 0.00082 2.10377 A21 1.77477 -0.00005 0.00000 0.00154 0.00153 1.77630 A22 1.75457 -0.00011 0.00000 0.00105 0.00105 1.75562 A23 1.68007 0.00018 0.00000 0.00194 0.00194 1.68201 A24 2.07986 0.00008 0.00000 -0.00303 -0.00303 2.07684 A25 2.07466 -0.00007 0.00000 0.00139 0.00139 2.07605 A26 1.98748 -0.00001 0.00000 -0.00080 -0.00081 1.98667 A27 1.77801 -0.00026 0.00000 -0.00067 -0.00068 1.77733 A28 1.75937 -0.00011 0.00000 -0.00302 -0.00304 1.75634 A29 2.07353 0.00008 0.00000 0.00062 0.00061 2.07415 A30 2.08191 -0.00009 0.00000 -0.00395 -0.00396 2.07795 A31 1.98499 0.00011 0.00000 0.00110 0.00110 1.98609 A32 1.28253 -0.00021 0.00000 -0.00732 -0.00732 1.27521 D1 0.30620 0.00012 0.00000 0.01004 0.01003 0.31624 D2 2.87123 0.00023 0.00000 -0.00303 -0.00302 2.86822 D3 -1.59091 -0.00011 0.00000 -0.00179 -0.00179 -1.59270 D4 -1.17104 0.00001 0.00000 -0.00091 -0.00091 -1.17195 D5 3.10166 0.00002 0.00000 0.00310 0.00310 3.10476 D6 -0.61649 0.00013 0.00000 -0.00996 -0.00995 -0.62644 D7 1.20455 -0.00020 0.00000 -0.00872 -0.00872 1.19582 D8 1.62442 -0.00009 0.00000 -0.00784 -0.00784 1.61657 D9 -2.88194 0.00005 0.00000 0.00806 0.00806 -2.87388 D10 -0.31715 0.00001 0.00000 -0.00015 -0.00014 -0.31729 D11 1.58500 0.00019 0.00000 0.00559 0.00558 1.59058 D12 0.60595 0.00015 0.00000 0.01493 0.01493 0.62088 D13 -3.11245 0.00010 0.00000 0.00672 0.00673 -3.10572 D14 -1.21030 0.00029 0.00000 0.01246 0.01245 -1.19784 D15 -0.95946 0.00013 0.00000 0.00064 0.00065 -0.95881 D16 -3.11140 0.00035 0.00000 0.00631 0.00633 -3.10507 D17 -3.10015 -0.00017 0.00000 -0.00321 -0.00322 -3.10337 D18 1.03110 0.00006 0.00000 0.00247 0.00246 1.03355 D19 1.16091 -0.00013 0.00000 -0.00181 -0.00181 1.15910 D20 -0.99104 0.00010 0.00000 0.00387 0.00387 -0.98717 D21 0.81100 -0.00006 0.00000 -0.00498 -0.00497 0.80602 D22 0.96710 -0.00024 0.00000 -0.00569 -0.00570 0.96140 D23 3.11387 -0.00021 0.00000 -0.00804 -0.00804 3.10583 D24 -1.14901 -0.00020 0.00000 -0.00815 -0.00815 -1.15716 D25 -1.14862 -0.00013 0.00000 -0.00782 -0.00783 -1.15644 D26 0.99815 -0.00011 0.00000 -0.01017 -0.01017 0.98798 D27 3.01846 -0.00010 0.00000 -0.01028 -0.01028 3.00818 D28 3.11257 -0.00006 0.00000 -0.00595 -0.00595 3.10662 D29 -1.02385 -0.00004 0.00000 -0.00829 -0.00829 -1.03214 D30 0.99645 -0.00003 0.00000 -0.00840 -0.00840 0.98806 D31 1.59777 -0.00023 0.00000 -0.00531 -0.00531 1.59246 D32 -0.30843 -0.00010 0.00000 -0.00635 -0.00635 -0.31478 D33 -2.87100 -0.00008 0.00000 -0.00155 -0.00155 -2.87255 D34 -1.19816 -0.00025 0.00000 0.00214 0.00214 -1.19602 D35 -3.10436 -0.00011 0.00000 0.00110 0.00110 -3.10326 D36 0.61625 -0.00010 0.00000 0.00590 0.00590 0.62215 D37 -1.60020 0.00010 0.00000 0.00723 0.00723 -1.59297 D38 2.87372 -0.00002 0.00000 -0.00236 -0.00236 2.87135 D39 0.31489 -0.00024 0.00000 0.00140 0.00141 0.31629 D40 1.19578 0.00008 0.00000 -0.00047 -0.00047 1.19532 D41 -0.61348 -0.00004 0.00000 -0.01006 -0.01006 -0.62354 D42 3.11087 -0.00026 0.00000 -0.00629 -0.00629 3.10458 D43 2.23833 0.00000 0.00000 0.00432 0.00434 2.24267 D44 -1.45519 0.00015 0.00000 -0.00086 -0.00086 -1.45605 Item Value Threshold Converged? Maximum Force 0.001200 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.019154 0.001800 NO RMS Displacement 0.004879 0.001200 NO Predicted change in Energy=-3.577134D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.681273 0.812207 0.359709 2 1 0 2.694798 0.807114 1.435416 3 6 0 2.503859 2.027816 -0.289044 4 1 0 2.678710 2.939435 0.255205 5 1 0 2.738369 2.096051 -1.335034 6 6 0 2.422133 -0.382348 -0.299905 7 1 0 2.646727 -0.455857 -1.347730 8 1 0 2.535249 -1.309066 0.234961 9 6 0 0.233114 0.899120 -1.154392 10 1 0 0.218776 0.902805 -2.230161 11 6 0 0.411666 -0.315875 -0.505418 12 1 0 0.238215 -1.228020 -1.049145 13 1 0 0.182440 -0.384606 0.541774 14 6 0 0.491854 2.095269 -0.496923 15 1 0 0.265519 2.170317 0.550774 16 1 0 0.378619 3.021334 -1.032933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075804 0.000000 3 C 1.389266 2.121399 0.000000 4 H 2.129795 2.437201 1.076025 0.000000 5 H 2.126892 3.055920 1.074126 1.801032 0.000000 6 C 1.388959 2.121440 2.411573 3.377606 2.704433 7 H 2.127094 3.056682 2.703675 3.754788 2.553584 8 H 2.129950 2.438190 3.377921 4.250971 3.755125 9 C 2.879851 3.574278 2.679378 3.482929 2.782370 10 H 3.574847 4.424511 3.202372 4.046749 2.928043 11 C 2.678083 3.200098 3.149123 4.039193 3.452418 12 H 3.480795 4.043466 4.038733 5.002502 4.169166 13 H 2.776631 2.920743 3.449496 4.166862 4.026020 14 C 2.678362 3.200975 2.023840 2.461839 2.397762 15 H 2.777920 2.922724 2.394947 2.549980 3.110752 16 H 3.481653 4.044774 2.461116 2.637503 2.552613 6 7 8 9 10 6 C 0.000000 7 H 1.074142 0.000000 8 H 1.075957 1.801472 0.000000 9 C 2.676586 2.774683 3.479399 0.000000 10 H 3.198795 2.918834 4.041689 1.075871 0.000000 11 C 2.022036 2.392609 2.458494 1.388978 2.120644 12 H 2.458866 2.546825 2.632844 2.129747 2.436307 13 H 2.392625 3.106125 2.546463 2.127792 3.056530 14 C 3.146964 3.446098 4.037402 1.389239 2.121475 15 H 3.448296 4.021351 4.166237 2.127107 3.056530 16 H 4.037119 4.163444 5.001097 2.130661 2.438661 11 12 13 14 15 11 C 0.000000 12 H 1.075980 0.000000 13 H 1.074187 1.801521 0.000000 14 C 2.412492 3.378392 2.706365 0.000000 15 H 2.705190 3.756219 2.556290 1.074490 0.000000 16 H 3.378805 4.251703 3.757474 1.075976 1.801429 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 1.412564 0.016894 -0.278855 2 1 0 1.803271 0.021976 -1.281190 3 6 0 0.993473 -1.194663 0.256454 4 1 0 1.329538 -2.109784 -0.199005 5 1 0 0.844068 -1.268358 1.317582 6 6 0 0.962910 1.216717 0.257282 7 1 0 0.806505 1.284950 1.317783 8 1 0 1.275840 2.140847 -0.196307 9 6 0 -1.412724 -0.016183 0.278098 10 1 0 -1.804185 -0.019841 1.280218 11 6 0 -0.992502 1.194734 -0.257023 12 1 0 -1.327063 2.110350 0.198444 13 1 0 -0.837720 1.268809 -1.317416 14 6 0 -0.964231 -1.217592 -0.256183 15 1 0 -0.809533 -1.287326 -1.317189 16 1 0 -1.277661 -2.141066 0.198440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911212 4.0278830 2.4699647 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7053667370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\chir_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000183 0.000589 0.004997 Ang= 0.58 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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. SCF Done: E(RHF) = -231.619318156 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0017 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 -0.000042815 0.000194351 -0.000208385 2 1 0.000005117 -0.000046747 0.000011182 3 6 0.000064310 0.000010494 0.000311987 4 1 -0.000223374 0.000038450 0.000002079 5 1 -0.000325588 -0.000012684 -0.000175051 6 6 -0.000074665 -0.000316096 0.000074478 7 1 0.000104321 0.000004144 -0.000030367 8 1 -0.000068880 -0.000038669 -0.000000538 9 6 -0.000018537 0.000247350 -0.000067315 10 1 -0.000016750 0.000059409 0.000013060 11 6 0.000251991 -0.000125209 0.000077890 12 1 0.000047390 -0.000023599 0.000020379 13 1 -0.000098311 0.000074887 -0.000007731 14 6 0.000153991 -0.000015019 0.000213567 15 1 0.000135690 -0.000003990 -0.000155183 16 1 0.000106113 -0.000047072 -0.000080053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325588 RMS 0.000129905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237890 RMS 0.000075731 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05794 0.00975 0.01240 0.01325 0.01496 Eigenvalues --- 0.01689 0.01818 0.02527 0.02994 0.03334 Eigenvalues --- 0.03640 0.03758 0.04417 0.05507 0.05601 Eigenvalues --- 0.05977 0.06032 0.06201 0.06927 0.07283 Eigenvalues --- 0.07773 0.08238 0.10234 0.11372 0.13695 Eigenvalues --- 0.13910 0.14622 0.16422 0.32738 0.35481 Eigenvalues --- 0.37032 0.38922 0.39002 0.39659 0.39735 Eigenvalues --- 0.39800 0.40323 0.40369 0.40497 0.43800 Eigenvalues --- 0.49248 0.53504 Eigenvectors required to have negative eigenvalues: R11 R6 D43 D5 A32 1 -0.53014 0.46507 -0.16242 -0.16145 0.15195 R2 R14 R13 R7 R3 1 -0.14345 -0.14248 0.14127 0.14074 0.14042 RFO step: Lambda0=2.022458940D-08 Lambda=-9.08280151D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00199960 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03297 0.00001 0.00000 0.00012 0.00012 2.03309 R2 2.62533 0.00003 0.00000 0.00037 0.00037 2.62570 R3 2.62475 0.00013 0.00000 0.00015 0.00015 2.62490 R4 2.03339 0.00005 0.00000 0.00012 0.00012 2.03351 R5 2.02980 0.00010 0.00000 0.00027 0.00027 2.03007 R6 3.82450 -0.00024 0.00000 -0.00680 -0.00680 3.81770 R7 4.52579 -0.00009 0.00000 -0.00285 -0.00285 4.52294 R8 4.81876 -0.00014 0.00000 -0.00471 -0.00471 4.81406 R9 2.02983 0.00005 0.00000 0.00023 0.00023 2.03006 R10 2.03326 0.00003 0.00000 0.00008 0.00008 2.03335 R11 3.82109 -0.00012 0.00000 -0.00379 -0.00379 3.81731 R12 2.03310 -0.00001 0.00000 -0.00006 -0.00006 2.03304 R13 2.62479 0.00020 0.00000 0.00032 0.00032 2.62511 R14 2.62528 -0.00010 0.00000 0.00048 0.00048 2.62576 R15 2.03331 0.00000 0.00000 -0.00002 -0.00002 2.03328 R16 2.02992 0.00001 0.00000 0.00009 0.00009 2.03001 R17 2.03049 -0.00007 0.00000 -0.00025 -0.00025 2.03024 R18 2.03330 -0.00001 0.00000 0.00001 0.00001 2.03331 A1 2.06313 -0.00006 0.00000 -0.00065 -0.00065 2.06248 A2 2.06364 -0.00008 0.00000 -0.00060 -0.00060 2.06303 A3 2.10243 0.00014 0.00000 0.00088 0.00087 2.10330 A4 2.07643 0.00004 0.00000 0.00040 0.00040 2.07683 A5 2.07424 0.00004 0.00000 0.00148 0.00148 2.07573 A6 1.77633 0.00003 0.00000 0.00102 0.00102 1.77735 A7 1.57846 0.00003 0.00000 0.00077 0.00077 1.57923 A8 1.98586 0.00003 0.00000 0.00000 -0.00001 1.98585 A9 1.75714 -0.00007 0.00000 -0.00136 -0.00136 1.75578 A10 1.68596 -0.00016 0.00000 -0.00316 -0.00316 1.68280 A11 2.14331 -0.00017 0.00000 -0.00306 -0.00306 2.14025 A12 2.07500 -0.00004 0.00000 -0.00051 -0.00051 2.07449 A13 2.07722 0.00008 0.00000 0.00015 0.00015 2.07738 A14 1.77777 -0.00014 0.00000 0.00001 0.00000 1.77777 A15 1.98669 -0.00002 0.00000 -0.00032 -0.00032 1.98637 A16 1.68202 0.00005 0.00000 0.00153 0.00153 1.68356 A17 1.75521 0.00005 0.00000 -0.00032 -0.00032 1.75489 A18 2.06224 0.00007 0.00000 0.00061 0.00061 2.06284 A19 2.06320 -0.00002 0.00000 -0.00053 -0.00053 2.06267 A20 2.10377 -0.00004 0.00000 -0.00117 -0.00117 2.10260 A21 1.77630 0.00006 0.00000 0.00210 0.00210 1.77840 A22 1.75562 -0.00012 0.00000 -0.00098 -0.00098 1.75464 A23 1.68201 0.00010 0.00000 0.00239 0.00239 1.68440 A24 2.07684 0.00006 0.00000 0.00019 0.00018 2.07702 A25 2.07605 -0.00011 0.00000 -0.00224 -0.00225 2.07380 A26 1.98667 0.00002 0.00000 0.00007 0.00007 1.98674 A27 1.77733 -0.00003 0.00000 0.00083 0.00083 1.77817 A28 1.75634 -0.00005 0.00000 -0.00061 -0.00061 1.75573 A29 2.07415 -0.00003 0.00000 -0.00015 -0.00015 2.07400 A30 2.07795 -0.00003 0.00000 -0.00142 -0.00142 2.07652 A31 1.98609 0.00005 0.00000 0.00038 0.00038 1.98647 A32 1.27521 -0.00009 0.00000 -0.00198 -0.00198 1.27323 D1 0.31624 -0.00003 0.00000 -0.00046 -0.00046 0.31578 D2 2.86822 0.00018 0.00000 0.00296 0.00296 2.87118 D3 -1.59270 0.00002 0.00000 0.00035 0.00035 -1.59235 D4 -1.17195 0.00000 0.00000 0.00043 0.00043 -1.17152 D5 3.10476 -0.00005 0.00000 -0.00178 -0.00178 3.10298 D6 -0.62644 0.00016 0.00000 0.00165 0.00165 -0.62480 D7 1.19582 0.00001 0.00000 -0.00097 -0.00097 1.19485 D8 1.61657 -0.00001 0.00000 -0.00089 -0.00089 1.61568 D9 -2.87388 0.00005 0.00000 0.00357 0.00357 -2.87030 D10 -0.31729 0.00008 0.00000 0.00224 0.00224 -0.31506 D11 1.59058 0.00008 0.00000 0.00192 0.00192 1.59250 D12 0.62088 0.00006 0.00000 0.00490 0.00490 0.62579 D13 -3.10572 0.00009 0.00000 0.00356 0.00356 -3.10215 D14 -1.19784 0.00010 0.00000 0.00324 0.00324 -1.19460 D15 -0.95881 -0.00002 0.00000 -0.00093 -0.00093 -0.95974 D16 -3.10507 0.00004 0.00000 0.00054 0.00054 -3.10454 D17 -3.10337 -0.00005 0.00000 -0.00123 -0.00123 -3.10460 D18 1.03355 0.00001 0.00000 0.00024 0.00024 1.03379 D19 1.15910 -0.00002 0.00000 -0.00009 -0.00009 1.15900 D20 -0.98717 0.00004 0.00000 0.00138 0.00137 -0.98579 D21 0.80602 0.00003 0.00000 -0.00007 -0.00007 0.80596 D22 0.96140 -0.00009 0.00000 -0.00220 -0.00220 0.95920 D23 3.10583 -0.00004 0.00000 -0.00161 -0.00161 3.10422 D24 -1.15716 -0.00002 0.00000 -0.00112 -0.00113 -1.15829 D25 -1.15644 -0.00003 0.00000 -0.00214 -0.00214 -1.15859 D26 0.98798 0.00002 0.00000 -0.00156 -0.00156 0.98643 D27 3.00818 0.00004 0.00000 -0.00107 -0.00107 3.00711 D28 3.10662 -0.00004 0.00000 -0.00215 -0.00215 3.10447 D29 -1.03214 0.00001 0.00000 -0.00156 -0.00156 -1.03370 D30 0.98806 0.00003 0.00000 -0.00107 -0.00108 0.98698 D31 1.59246 -0.00009 0.00000 -0.00137 -0.00137 1.59109 D32 -0.31478 -0.00001 0.00000 -0.00164 -0.00164 -0.31642 D33 -2.87255 0.00004 0.00000 0.00200 0.00200 -2.87056 D34 -1.19602 -0.00009 0.00000 0.00217 0.00217 -1.19385 D35 -3.10326 -0.00002 0.00000 0.00190 0.00190 -3.10136 D36 0.62215 0.00003 0.00000 0.00554 0.00553 0.62769 D37 -1.59297 0.00003 0.00000 0.00220 0.00220 -1.59077 D38 2.87135 -0.00006 0.00000 -0.00063 -0.00063 2.87072 D39 0.31629 -0.00006 0.00000 0.00142 0.00142 0.31772 D40 1.19532 0.00005 0.00000 -0.00111 -0.00111 1.19421 D41 -0.62354 -0.00003 0.00000 -0.00395 -0.00395 -0.62749 D42 3.10458 -0.00004 0.00000 -0.00189 -0.00189 3.10269 D43 2.24267 0.00006 0.00000 0.00303 0.00303 2.24570 D44 -1.45605 0.00004 0.00000 0.00050 0.00050 -1.45555 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.010691 0.001800 NO RMS Displacement 0.001999 0.001200 NO Predicted change in Energy=-4.531875D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.681548 0.811882 0.358784 2 1 0 2.696042 0.807348 1.434543 3 6 0 2.502312 2.027579 -0.289720 4 1 0 2.676325 2.939579 0.254284 5 1 0 2.732711 2.097001 -1.336692 6 6 0 2.421700 -0.383468 -0.299277 7 1 0 2.648520 -0.458716 -1.346622 8 1 0 2.533296 -1.309608 0.236993 9 6 0 0.233261 0.899783 -1.154270 10 1 0 0.219826 0.904880 -2.230011 11 6 0 0.413418 -0.315512 -0.505944 12 1 0 0.240682 -1.227646 -1.049894 13 1 0 0.180924 -0.383591 0.540619 14 6 0 0.493723 2.095177 -0.495572 15 1 0 0.266193 2.169855 0.551756 16 1 0 0.380842 3.021152 -1.031822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 0.000000 3 C 1.389461 2.121221 0.000000 4 H 2.130268 2.437172 1.076088 0.000000 5 H 2.128095 3.056844 1.074269 1.801200 0.000000 6 C 1.389038 2.121188 2.412413 3.378446 2.706600 7 H 2.126950 3.056150 2.705564 3.756605 2.557123 8 H 2.130149 2.437646 3.378640 4.251629 3.757824 9 C 2.879439 3.574324 2.677305 3.480424 2.777384 10 H 3.573596 4.423813 3.199207 4.043033 2.921261 11 C 2.676413 3.199482 3.146475 4.036622 3.448114 12 H 3.478775 4.042576 4.036003 4.999900 4.164822 13 H 2.777650 2.922885 3.448484 4.165630 4.023587 14 C 2.676443 3.199072 2.020241 2.457448 2.391768 15 H 2.777637 2.922312 2.393439 2.547489 3.107291 16 H 3.479641 4.042776 2.457343 2.632483 2.545248 6 7 8 9 10 6 C 0.000000 7 H 1.074263 0.000000 8 H 1.076000 1.801424 0.000000 9 C 2.677128 2.777768 3.479538 0.000000 10 H 3.199348 2.922041 4.042551 1.075837 0.000000 11 C 2.020032 2.392264 2.456434 1.389146 2.121142 12 H 2.456197 2.544992 2.630375 2.130002 2.437372 13 H 2.393011 3.107467 2.546243 2.126602 3.055824 14 C 3.146316 3.448159 4.035973 1.389492 2.121345 15 H 3.448177 4.023519 4.164793 2.127132 3.056230 16 H 4.036478 4.165446 4.999843 2.130018 2.437250 11 12 13 14 15 11 C 0.000000 12 H 1.075968 0.000000 13 H 1.074235 1.801591 0.000000 14 C 2.412049 3.378233 2.704778 0.000000 15 H 2.705080 3.756188 2.554894 1.074357 0.000000 16 H 3.378008 4.251147 3.755637 1.075981 1.801546 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 1.412461 0.000686 -0.277639 2 1 0 1.804345 0.000460 -1.279595 3 6 0 0.977585 -1.205855 0.256911 4 1 0 1.302227 -2.125250 -0.198375 5 1 0 0.822856 -1.278667 1.317481 6 6 0 0.976553 1.206557 0.256480 7 1 0 0.823009 1.278456 1.317280 8 1 0 1.299352 2.126377 -0.199050 9 6 0 -1.412934 -0.000471 0.277616 10 1 0 -1.803838 -0.000843 1.279923 11 6 0 -0.977272 1.205640 -0.256447 12 1 0 -1.300694 2.125127 0.199238 13 1 0 -0.824689 1.277179 -1.317381 14 6 0 -0.976229 -1.206409 -0.256885 15 1 0 -0.823336 -1.277714 -1.317914 16 1 0 -1.300217 -2.126020 0.198177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910666 4.0336736 2.4717279 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7613966852 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\chir_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000059 0.000174 0.005759 Ang= 0.66 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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. SCF Done: E(RHF) = -231.619321457 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0017 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 0.000045583 0.000258588 0.000023053 2 1 -0.000006268 -0.000009594 -0.000013763 3 6 -0.000132551 0.000042497 0.000081958 4 1 -0.000041684 -0.000058533 -0.000000973 5 1 0.000043041 -0.000118915 0.000023925 6 6 0.000004074 -0.000125392 -0.000090134 7 1 -0.000060510 -0.000008527 -0.000005907 8 1 0.000027799 0.000022669 0.000020262 9 6 0.000340269 0.000158920 -0.000058528 10 1 -0.000032274 0.000005076 -0.000020521 11 6 -0.000215806 -0.000075837 0.000003173 12 1 -0.000041306 -0.000028077 0.000015171 13 1 0.000123185 -0.000087455 0.000046188 14 6 -0.000225424 -0.000054705 -0.000004225 15 1 0.000128286 0.000034296 -0.000041851 16 1 0.000043585 0.000044991 0.000022171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340269 RMS 0.000096883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164272 RMS 0.000043732 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05790 0.00816 0.01045 0.01253 0.01530 Eigenvalues --- 0.01730 0.01812 0.02745 0.03004 0.03286 Eigenvalues --- 0.03735 0.04051 0.04341 0.05422 0.05954 Eigenvalues --- 0.05994 0.06046 0.06191 0.06945 0.07350 Eigenvalues --- 0.07769 0.08228 0.10170 0.11338 0.13684 Eigenvalues --- 0.13893 0.14504 0.16491 0.32718 0.35501 Eigenvalues --- 0.37047 0.38922 0.39001 0.39658 0.39734 Eigenvalues --- 0.39801 0.40325 0.40370 0.40495 0.43817 Eigenvalues --- 0.49265 0.53482 Eigenvectors required to have negative eigenvalues: R11 R6 D43 D5 A32 1 -0.52838 0.46668 -0.16286 -0.16148 0.15273 R2 R14 R7 R13 R3 1 -0.14287 -0.14203 0.14067 0.14039 0.13930 RFO step: Lambda0=6.522837825D-13 Lambda=-2.34362400D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072169 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 -0.00001 0.00000 -0.00005 -0.00005 2.03305 R2 2.62570 -0.00012 0.00000 -0.00043 -0.00043 2.62527 R3 2.62490 0.00016 0.00000 0.00066 0.00066 2.62556 R4 2.03351 -0.00004 0.00000 -0.00019 -0.00019 2.03333 R5 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03003 R6 3.81770 -0.00003 0.00000 -0.00070 -0.00070 3.81700 R7 4.52294 -0.00005 0.00000 -0.00262 -0.00262 4.52033 R8 4.81406 -0.00006 0.00000 -0.00366 -0.00366 4.81040 R9 2.03006 -0.00001 0.00000 -0.00005 -0.00005 2.03001 R10 2.03335 -0.00001 0.00000 0.00000 0.00000 2.03334 R11 3.81731 0.00001 0.00000 -0.00048 -0.00048 3.81682 R12 2.03304 0.00002 0.00000 0.00007 0.00007 2.03311 R13 2.62511 0.00015 0.00000 0.00043 0.00043 2.62553 R14 2.62576 -0.00003 0.00000 -0.00047 -0.00047 2.62529 R15 2.03328 0.00002 0.00000 0.00009 0.00009 2.03337 R16 2.03001 0.00002 0.00000 0.00001 0.00001 2.03002 R17 2.03024 -0.00002 0.00000 -0.00024 -0.00024 2.03000 R18 2.03331 0.00002 0.00000 0.00005 0.00005 2.03336 A1 2.06248 0.00004 0.00000 0.00045 0.00045 2.06293 A2 2.06303 -0.00001 0.00000 -0.00036 -0.00036 2.06268 A3 2.10330 -0.00003 0.00000 -0.00031 -0.00031 2.10299 A4 2.07683 0.00000 0.00000 0.00023 0.00023 2.07706 A5 2.07573 -0.00008 0.00000 -0.00139 -0.00139 2.07433 A6 1.77735 0.00005 0.00000 0.00080 0.00080 1.77815 A7 1.57923 0.00005 0.00000 0.00083 0.00083 1.58007 A8 1.98585 0.00005 0.00000 0.00063 0.00063 1.98648 A9 1.75578 0.00000 0.00000 -0.00043 -0.00043 1.75535 A10 1.68280 0.00001 0.00000 0.00057 0.00057 1.68337 A11 2.14025 0.00002 0.00000 0.00089 0.00090 2.14115 A12 2.07449 0.00001 0.00000 0.00032 0.00032 2.07481 A13 2.07738 -0.00001 0.00000 -0.00089 -0.00089 2.07649 A14 1.77777 0.00001 0.00000 0.00055 0.00056 1.77833 A15 1.98637 0.00001 0.00000 0.00004 0.00004 1.98641 A16 1.68356 -0.00003 0.00000 -0.00025 -0.00025 1.68331 A17 1.75489 0.00000 0.00000 0.00065 0.00065 1.75554 A18 2.06284 -0.00003 0.00000 -0.00036 -0.00036 2.06248 A19 2.06267 -0.00001 0.00000 0.00008 0.00008 2.06275 A20 2.10260 0.00006 0.00000 0.00082 0.00082 2.10341 A21 1.77840 -0.00009 0.00000 -0.00068 -0.00068 1.77771 A22 1.75464 0.00004 0.00000 0.00099 0.00099 1.75563 A23 1.68440 -0.00004 0.00000 -0.00141 -0.00141 1.68299 A24 2.07702 0.00002 0.00000 -0.00047 -0.00047 2.07655 A25 2.07380 0.00007 0.00000 0.00156 0.00156 2.07536 A26 1.98674 -0.00004 0.00000 -0.00046 -0.00046 1.98628 A27 1.77817 -0.00003 0.00000 -0.00057 -0.00057 1.77760 A28 1.75573 -0.00001 0.00000 -0.00056 -0.00056 1.75517 A29 2.07400 0.00002 0.00000 0.00082 0.00082 2.07481 A30 2.07652 0.00002 0.00000 0.00044 0.00044 2.07696 A31 1.98647 -0.00001 0.00000 -0.00002 -0.00002 1.98645 A32 1.27323 0.00001 0.00000 0.00095 0.00095 1.27418 D1 0.31578 0.00002 0.00000 0.00004 0.00004 0.31581 D2 2.87118 -0.00003 0.00000 -0.00075 -0.00075 2.87043 D3 -1.59235 -0.00002 0.00000 -0.00007 -0.00007 -1.59242 D4 -1.17152 -0.00001 0.00000 0.00031 0.00031 -1.17121 D5 3.10298 0.00002 0.00000 -0.00073 -0.00073 3.10225 D6 -0.62480 -0.00003 0.00000 -0.00153 -0.00152 -0.62632 D7 1.19485 -0.00001 0.00000 -0.00084 -0.00084 1.19402 D8 1.61568 -0.00001 0.00000 -0.00046 -0.00046 1.61523 D9 -2.87030 -0.00003 0.00000 0.00038 0.00038 -2.86993 D10 -0.31506 -0.00002 0.00000 -0.00058 -0.00058 -0.31564 D11 1.59250 -0.00001 0.00000 0.00021 0.00021 1.59271 D12 0.62579 -0.00005 0.00000 0.00099 0.00099 0.62677 D13 -3.10215 -0.00004 0.00000 0.00003 0.00003 -3.10212 D14 -1.19460 -0.00003 0.00000 0.00082 0.00082 -1.19378 D15 -0.95974 0.00001 0.00000 0.00022 0.00022 -0.95952 D16 -3.10454 0.00001 0.00000 0.00015 0.00015 -3.10438 D17 -3.10460 -0.00001 0.00000 -0.00016 -0.00016 -3.10475 D18 1.03379 -0.00001 0.00000 -0.00022 -0.00022 1.03357 D19 1.15900 -0.00006 0.00000 -0.00087 -0.00087 1.15814 D20 -0.98579 -0.00007 0.00000 -0.00093 -0.00093 -0.98672 D21 0.80596 0.00000 0.00000 0.00023 0.00023 0.80618 D22 0.95920 0.00000 0.00000 -0.00038 -0.00038 0.95882 D23 3.10422 0.00000 0.00000 -0.00077 -0.00077 3.10345 D24 -1.15829 -0.00004 0.00000 -0.00140 -0.00140 -1.15969 D25 -1.15859 -0.00001 0.00000 -0.00079 -0.00079 -1.15937 D26 0.98643 0.00000 0.00000 -0.00118 -0.00118 0.98525 D27 3.00711 -0.00004 0.00000 -0.00181 -0.00181 3.00530 D28 3.10447 -0.00001 0.00000 -0.00090 -0.00090 3.10357 D29 -1.03370 0.00000 0.00000 -0.00129 -0.00129 -1.03499 D30 0.98698 -0.00004 0.00000 -0.00192 -0.00192 0.98506 D31 1.59109 0.00001 0.00000 0.00116 0.00116 1.59225 D32 -0.31642 0.00002 0.00000 0.00060 0.00060 -0.31582 D33 -2.87056 -0.00007 0.00000 -0.00040 -0.00040 -2.87095 D34 -1.19385 -0.00004 0.00000 -0.00054 -0.00054 -1.19439 D35 -3.10136 -0.00004 0.00000 -0.00110 -0.00110 -3.10246 D36 0.62769 -0.00013 0.00000 -0.00209 -0.00209 0.62559 D37 -1.59077 -0.00003 0.00000 -0.00115 -0.00115 -1.59192 D38 2.87072 -0.00002 0.00000 0.00021 0.00021 2.87094 D39 0.31772 -0.00006 0.00000 -0.00202 -0.00202 0.31569 D40 1.19421 0.00002 0.00000 0.00046 0.00046 1.19466 D41 -0.62749 0.00004 0.00000 0.00182 0.00182 -0.62567 D42 3.10269 0.00000 0.00000 -0.00041 -0.00041 3.10228 D43 2.24570 -0.00003 0.00000 -0.00098 -0.00098 2.24473 D44 -1.45555 0.00002 0.00000 0.00128 0.00128 -1.45427 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.003418 0.001800 NO RMS Displacement 0.000722 0.001200 YES Predicted change in Energy=-1.171795D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.681676 0.812260 0.358898 2 1 0 2.696484 0.807292 1.434626 3 6 0 2.501642 2.027638 -0.289498 4 1 0 2.675227 2.939798 0.254181 5 1 0 2.732825 2.095895 -1.336348 6 6 0 2.421295 -0.383309 -0.299293 7 1 0 2.647924 -0.458985 -1.346619 8 1 0 2.533695 -1.309039 0.237513 9 6 0 0.233788 0.900035 -1.154124 10 1 0 0.219752 0.905012 -2.229896 11 6 0 0.413268 -0.315772 -0.506084 12 1 0 0.239785 -1.227399 -1.050738 13 1 0 0.182148 -0.385400 0.540686 14 6 0 0.493470 2.095465 -0.495710 15 1 0 0.266936 2.170715 0.551661 16 1 0 0.381406 3.021492 -1.032098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075841 0.000000 3 C 1.389235 2.121277 0.000000 4 H 2.130123 2.437516 1.075989 0.000000 5 H 2.127015 3.056160 1.074243 1.801464 0.000000 6 C 1.389388 2.121258 2.412305 3.378439 2.705362 7 H 2.127438 3.056328 2.705957 3.756998 2.556311 8 H 2.129916 2.436891 3.378192 4.251226 3.756363 9 C 2.879079 3.574228 2.676234 3.479164 2.776414 10 H 3.573727 4.424078 3.198820 4.042319 2.920987 11 C 2.676999 3.200110 3.146393 4.036483 3.447582 12 H 3.479959 4.043806 4.036180 4.999972 4.164265 13 H 2.777602 2.922931 3.448479 4.165869 4.023186 14 C 2.676792 3.199822 2.019871 2.456685 2.391942 15 H 2.777323 2.922542 2.392055 2.545555 3.106572 16 H 3.479485 4.043142 2.456542 2.631122 2.545284 6 7 8 9 10 6 C 0.000000 7 H 1.074234 0.000000 8 H 1.075997 1.801420 0.000000 9 C 2.676359 2.777057 3.479402 0.000000 10 H 3.199029 2.921761 4.042828 1.075875 0.000000 11 C 2.019777 2.391798 2.456771 1.389373 2.121153 12 H 2.456856 2.545022 2.632162 2.129953 2.436799 13 H 2.391516 3.106024 2.544561 2.127767 3.056583 14 C 3.146332 3.448323 4.036183 1.389242 2.121202 15 H 3.447959 4.023418 4.164801 2.127306 3.056353 16 H 4.036189 4.165303 4.999775 2.130085 2.437281 11 12 13 14 15 11 C 0.000000 12 H 1.076014 0.000000 13 H 1.074240 1.801365 0.000000 14 C 2.412593 3.378436 2.706608 0.000000 15 H 2.706078 3.757073 2.557544 1.074229 0.000000 16 H 3.378615 4.251291 3.757694 1.076010 1.801449 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 1.412751 0.000241 -0.277336 2 1 0 1.805155 0.000336 -1.279062 3 6 0 0.976939 -1.205879 0.256816 4 1 0 1.301074 -2.125479 -0.198184 5 1 0 0.822780 -1.277467 1.317527 6 6 0 0.976302 1.206427 0.256544 7 1 0 0.822369 1.278844 1.317223 8 1 0 1.300219 2.125746 -0.199197 9 6 0 -1.412381 -0.000493 0.277397 10 1 0 -1.804078 -0.000622 1.279435 11 6 0 -0.977199 1.206075 -0.256613 12 1 0 -1.301598 2.125144 0.199332 13 1 0 -0.822963 1.279032 -1.317216 14 6 0 -0.976503 -1.206517 -0.256935 15 1 0 -0.822451 -1.278512 -1.317620 16 1 0 -1.299968 -2.126147 0.198530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906463 4.0347051 2.4718435 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7677229702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\chir_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 0.000085 0.000062 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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. SCF Done: E(RHF) = -231.619322190 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0017 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 -0.000137989 -0.000055013 0.000016929 2 1 -0.000011152 0.000009931 0.000009127 3 6 0.000135811 0.000027823 -0.000032103 4 1 0.000006019 0.000007427 0.000000861 5 1 -0.000032322 0.000033393 -0.000012712 6 6 0.000097990 -0.000017362 0.000027996 7 1 -0.000008578 0.000012296 -0.000012605 8 1 -0.000005986 -0.000030172 -0.000025854 9 6 0.000001889 -0.000051885 0.000008063 10 1 -0.000012520 0.000009896 0.000013986 11 6 0.000021374 0.000011885 -0.000019586 12 1 0.000019142 -0.000009398 0.000017289 13 1 -0.000039245 0.000063109 -0.000004928 14 6 -0.000039317 0.000004507 -0.000006832 15 1 0.000012793 -0.000008561 0.000014885 16 1 -0.000007911 -0.000007878 0.000005484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137989 RMS 0.000038386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050468 RMS 0.000018959 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05783 0.00884 0.01046 0.01285 0.01543 Eigenvalues --- 0.01680 0.01847 0.02775 0.03022 0.03443 Eigenvalues --- 0.03734 0.04136 0.04385 0.05413 0.05948 Eigenvalues --- 0.06030 0.06167 0.06195 0.06945 0.07770 Eigenvalues --- 0.07910 0.08241 0.10154 0.11336 0.13713 Eigenvalues --- 0.13912 0.14469 0.16772 0.32827 0.35562 Eigenvalues --- 0.37061 0.38922 0.39002 0.39659 0.39734 Eigenvalues --- 0.39803 0.40327 0.40373 0.40495 0.43981 Eigenvalues --- 0.49286 0.53478 Eigenvectors required to have negative eigenvalues: R11 R6 D43 D5 A32 1 0.52979 -0.46437 0.16371 0.16288 -0.15371 R2 R14 R13 R3 R7 1 0.14361 0.14258 -0.14112 -0.14030 -0.13640 RFO step: Lambda0=1.750425159D-09 Lambda=-5.57920455D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039207 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00001 0.00000 0.00002 0.00002 2.03306 R2 2.62527 0.00005 0.00000 0.00004 0.00004 2.62531 R3 2.62556 -0.00001 0.00000 -0.00024 -0.00023 2.62533 R4 2.03333 0.00000 0.00000 0.00000 0.00000 2.03332 R5 2.03003 0.00001 0.00000 -0.00001 -0.00001 2.03001 R6 3.81700 0.00003 0.00000 0.00124 0.00124 3.81825 R7 4.52033 0.00000 0.00000 0.00045 0.00045 4.52078 R8 4.81040 0.00001 0.00000 0.00030 0.00030 4.81071 R9 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R10 2.03334 0.00001 0.00000 -0.00001 -0.00001 2.03333 R11 3.81682 0.00000 0.00000 0.00136 0.00136 3.81819 R12 2.03311 -0.00001 0.00000 -0.00004 -0.00004 2.03307 R13 2.62553 -0.00004 0.00000 -0.00018 -0.00018 2.62535 R14 2.62529 0.00000 0.00000 0.00006 0.00006 2.62535 R15 2.03337 0.00000 0.00000 -0.00004 -0.00004 2.03333 R16 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R17 2.03000 0.00000 0.00000 0.00003 0.00003 2.03003 R18 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 A1 2.06293 -0.00003 0.00000 -0.00011 -0.00011 2.06281 A2 2.06268 -0.00001 0.00000 0.00014 0.00014 2.06281 A3 2.10299 0.00004 0.00000 0.00023 0.00023 2.10322 A4 2.07706 0.00000 0.00000 -0.00002 -0.00002 2.07704 A5 2.07433 0.00003 0.00000 0.00043 0.00043 2.07477 A6 1.77815 -0.00004 0.00000 -0.00056 -0.00056 1.77758 A7 1.58007 -0.00004 0.00000 -0.00056 -0.00056 1.57950 A8 1.98648 -0.00002 0.00000 0.00004 0.00004 1.98652 A9 1.75535 0.00000 0.00000 -0.00003 -0.00003 1.75532 A10 1.68337 0.00000 0.00000 -0.00019 -0.00019 1.68318 A11 2.14115 0.00000 0.00000 -0.00022 -0.00022 2.14093 A12 2.07481 0.00001 0.00000 0.00006 0.00006 2.07487 A13 2.07649 0.00002 0.00000 0.00054 0.00054 2.07703 A14 1.77833 -0.00004 0.00000 -0.00068 -0.00068 1.77765 A15 1.98641 -0.00001 0.00000 0.00009 0.00009 1.98650 A16 1.68331 0.00001 0.00000 -0.00024 -0.00024 1.68307 A17 1.75554 0.00001 0.00000 -0.00031 -0.00031 1.75524 A18 2.06248 0.00003 0.00000 0.00025 0.00026 2.06274 A19 2.06275 0.00000 0.00000 0.00004 0.00004 2.06279 A20 2.10341 -0.00002 0.00000 -0.00017 -0.00017 2.10325 A21 1.77771 0.00004 0.00000 -0.00005 -0.00005 1.77767 A22 1.75563 -0.00003 0.00000 -0.00039 -0.00039 1.75525 A23 1.68299 0.00002 0.00000 0.00020 0.00020 1.68319 A24 2.07655 0.00001 0.00000 0.00046 0.00046 2.07701 A25 2.07536 -0.00005 0.00000 -0.00057 -0.00057 2.07479 A26 1.98628 0.00002 0.00000 0.00023 0.00023 1.98651 A27 1.77760 0.00001 0.00000 0.00000 0.00000 1.77759 A28 1.75517 0.00000 0.00000 0.00010 0.00010 1.75527 A29 2.07481 0.00000 0.00000 -0.00002 -0.00002 2.07480 A30 2.07696 0.00000 0.00000 0.00011 0.00011 2.07707 A31 1.98645 0.00000 0.00000 0.00007 0.00007 1.98651 A32 1.27418 0.00001 0.00000 0.00039 0.00039 1.27457 D1 0.31581 -0.00001 0.00000 -0.00034 -0.00034 0.31548 D2 2.87043 0.00002 0.00000 0.00051 0.00051 2.87094 D3 -1.59242 0.00001 0.00000 0.00009 0.00009 -1.59233 D4 -1.17121 0.00001 0.00000 0.00004 0.00004 -1.17117 D5 3.10225 0.00000 0.00000 0.00049 0.00049 3.10274 D6 -0.62632 0.00004 0.00000 0.00134 0.00134 -0.62498 D7 1.19402 0.00002 0.00000 0.00091 0.00091 1.19493 D8 1.61523 0.00002 0.00000 0.00087 0.00087 1.61609 D9 -2.86993 -0.00001 0.00000 -0.00096 -0.00096 -2.87088 D10 -0.31564 0.00002 0.00000 0.00033 0.00033 -0.31531 D11 1.59271 0.00000 0.00000 -0.00027 -0.00027 1.59244 D12 0.62677 -0.00002 0.00000 -0.00173 -0.00173 0.62504 D13 -3.10212 0.00000 0.00000 -0.00045 -0.00045 -3.10257 D14 -1.19378 -0.00001 0.00000 -0.00104 -0.00104 -1.19482 D15 -0.95952 0.00000 0.00000 0.00000 0.00000 -0.95953 D16 -3.10438 -0.00001 0.00000 -0.00016 -0.00016 -3.10454 D17 -3.10475 0.00001 0.00000 0.00023 0.00023 -3.10453 D18 1.03357 0.00000 0.00000 0.00007 0.00007 1.03364 D19 1.15814 0.00002 0.00000 0.00025 0.00025 1.15838 D20 -0.98672 0.00002 0.00000 0.00009 0.00009 -0.98663 D21 0.80618 0.00000 0.00000 0.00011 0.00011 0.80630 D22 0.95882 -0.00001 0.00000 0.00045 0.00045 0.95927 D23 3.10345 0.00001 0.00000 0.00079 0.00079 3.10423 D24 -1.15969 0.00002 0.00000 0.00099 0.00099 -1.15870 D25 -1.15937 -0.00001 0.00000 0.00064 0.00064 -1.15873 D26 0.98525 0.00001 0.00000 0.00098 0.00098 0.98623 D27 3.00530 0.00003 0.00000 0.00118 0.00118 3.00648 D28 3.10357 0.00000 0.00000 0.00067 0.00067 3.10424 D29 -1.03499 0.00002 0.00000 0.00101 0.00101 -1.03398 D30 0.98506 0.00003 0.00000 0.00122 0.00122 0.98628 D31 1.59225 0.00000 0.00000 0.00006 0.00006 1.59231 D32 -0.31582 0.00000 0.00000 0.00037 0.00037 -0.31546 D33 -2.87095 0.00003 0.00000 0.00007 0.00007 -2.87089 D34 -1.19439 -0.00001 0.00000 -0.00035 -0.00035 -1.19473 D35 -3.10246 0.00000 0.00000 -0.00004 -0.00004 -3.10250 D36 0.62559 0.00002 0.00000 -0.00034 -0.00034 0.62526 D37 -1.59192 0.00000 0.00000 -0.00027 -0.00027 -1.59219 D38 2.87094 0.00001 0.00000 0.00021 0.00021 2.87115 D39 0.31569 0.00001 0.00000 -0.00011 -0.00011 0.31558 D40 1.19466 0.00001 0.00000 0.00018 0.00018 1.19484 D41 -0.62567 0.00002 0.00000 0.00066 0.00066 -0.62500 D42 3.10228 0.00002 0.00000 0.00034 0.00034 3.10262 D43 2.24473 0.00000 0.00000 -0.00035 -0.00035 2.24438 D44 -1.45427 0.00000 0.00000 -0.00002 -0.00002 -1.45429 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001790 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-2.780820D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.3894 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0199 -DE/DX = 0.0 ! ! R7 R(3,15) 2.3921 -DE/DX = 0.0 ! ! R8 R(4,15) 2.5456 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,8) 1.076 -DE/DX = 0.0 ! ! R11 R(6,11) 2.0198 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3894 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R15 R(11,12) 1.076 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1969 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1826 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4924 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0067 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8505 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8803 -DE/DX = 0.0 ! ! A7 A(1,3,15) 90.5312 -DE/DX = 0.0 ! ! A8 A(4,3,5) 113.8169 -DE/DX = 0.0 ! ! A9 A(4,3,14) 100.5743 -DE/DX = 0.0 ! ! A10 A(5,3,14) 96.4501 -DE/DX = 0.0 ! ! A11 A(5,3,15) 122.6788 -DE/DX = 0.0 ! ! A12 A(1,6,7) 118.8779 -DE/DX = 0.0 ! ! A13 A(1,6,8) 118.974 -DE/DX = 0.0 ! ! A14 A(1,6,11) 101.8907 -DE/DX = 0.0 ! ! A15 A(7,6,8) 113.8127 -DE/DX = 0.0 ! ! A16 A(7,6,11) 96.4466 -DE/DX = 0.0 ! ! A17 A(8,6,11) 100.5853 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.1716 -DE/DX = 0.0 ! ! A19 A(10,9,14) 118.187 -DE/DX = 0.0 ! ! A20 A(11,9,14) 120.5168 -DE/DX = 0.0 ! ! A21 A(6,11,9) 101.8555 -DE/DX = 0.0 ! ! A22 A(6,11,12) 100.5902 -DE/DX = 0.0 ! ! A23 A(6,11,13) 96.4285 -DE/DX = 0.0 ! ! A24 A(9,11,12) 118.9774 -DE/DX = 0.0 ! ! A25 A(9,11,13) 118.9093 -DE/DX = 0.0 ! ! A26 A(12,11,13) 113.8055 -DE/DX = 0.0 ! ! A27 A(3,14,9) 101.8489 -DE/DX = 0.0 ! ! A28 A(3,14,16) 100.5641 -DE/DX = 0.0 ! ! A29 A(9,14,15) 118.8781 -DE/DX = 0.0 ! ! A30 A(9,14,16) 119.001 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.815 -DE/DX = 0.0 ! ! A32 A(4,15,14) 73.0051 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0948 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4634 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2389 -DE/DX = 0.0 ! ! D4 D(2,1,3,15) -67.1053 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 177.7457 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -35.8856 -DE/DX = 0.0 ! ! D7 D(6,1,3,14) 68.4121 -DE/DX = 0.0 ! ! D8 D(6,1,3,15) 92.5456 -DE/DX = 0.0 ! ! D9 D(2,1,6,7) -164.4347 -DE/DX = 0.0 ! ! D10 D(2,1,6,8) -18.0847 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) 91.2555 -DE/DX = 0.0 ! ! D12 D(3,1,6,7) 35.9115 -DE/DX = 0.0 ! ! D13 D(3,1,6,8) -177.7385 -DE/DX = 0.0 ! ! D14 D(3,1,6,11) -68.3983 -DE/DX = 0.0 ! ! D15 D(1,3,14,9) -54.9767 -DE/DX = 0.0 ! ! D16 D(1,3,14,16) -177.868 -DE/DX = 0.0 ! ! D17 D(4,3,14,9) -177.8893 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 59.2193 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 66.3564 -DE/DX = 0.0 ! ! D20 D(5,3,14,16) -56.535 -DE/DX = 0.0 ! ! D21 D(14,4,15,3) 46.1909 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.9365 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.8144 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -66.4454 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -66.4271 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.4508 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 172.1911 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 177.8215 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -59.3006 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.4396 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 91.229 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0954 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.4936 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -68.4335 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7579 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.8439 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -91.2102 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 164.4926 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 18.0879 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 68.4493 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -35.848 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.7473 -DE/DX = 0.0 ! ! D43 D(9,14,15,4) 128.6133 -DE/DX = 0.0 ! ! D44 D(16,14,15,4) -83.3235 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.681676 0.812260 0.358898 2 1 0 2.696484 0.807292 1.434626 3 6 0 2.501642 2.027638 -0.289498 4 1 0 2.675227 2.939798 0.254181 5 1 0 2.732825 2.095895 -1.336348 6 6 0 2.421295 -0.383309 -0.299293 7 1 0 2.647924 -0.458985 -1.346619 8 1 0 2.533695 -1.309039 0.237513 9 6 0 0.233788 0.900035 -1.154124 10 1 0 0.219752 0.905012 -2.229896 11 6 0 0.413268 -0.315772 -0.506084 12 1 0 0.239785 -1.227399 -1.050738 13 1 0 0.182148 -0.385400 0.540686 14 6 0 0.493470 2.095465 -0.495710 15 1 0 0.266936 2.170715 0.551661 16 1 0 0.381406 3.021492 -1.032098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075841 0.000000 3 C 1.389235 2.121277 0.000000 4 H 2.130123 2.437516 1.075989 0.000000 5 H 2.127015 3.056160 1.074243 1.801464 0.000000 6 C 1.389388 2.121258 2.412305 3.378439 2.705362 7 H 2.127438 3.056328 2.705957 3.756998 2.556311 8 H 2.129916 2.436891 3.378192 4.251226 3.756363 9 C 2.879079 3.574228 2.676234 3.479164 2.776414 10 H 3.573727 4.424078 3.198820 4.042319 2.920987 11 C 2.676999 3.200110 3.146393 4.036483 3.447582 12 H 3.479959 4.043806 4.036180 4.999972 4.164265 13 H 2.777602 2.922931 3.448479 4.165869 4.023186 14 C 2.676792 3.199822 2.019871 2.456685 2.391942 15 H 2.777323 2.922542 2.392055 2.545555 3.106572 16 H 3.479485 4.043142 2.456542 2.631122 2.545284 6 7 8 9 10 6 C 0.000000 7 H 1.074234 0.000000 8 H 1.075997 1.801420 0.000000 9 C 2.676359 2.777057 3.479402 0.000000 10 H 3.199029 2.921761 4.042828 1.075875 0.000000 11 C 2.019777 2.391798 2.456771 1.389373 2.121153 12 H 2.456856 2.545022 2.632162 2.129953 2.436799 13 H 2.391516 3.106024 2.544561 2.127767 3.056583 14 C 3.146332 3.448323 4.036183 1.389242 2.121202 15 H 3.447959 4.023418 4.164801 2.127306 3.056353 16 H 4.036189 4.165303 4.999775 2.130085 2.437281 11 12 13 14 15 11 C 0.000000 12 H 1.076014 0.000000 13 H 1.074240 1.801365 0.000000 14 C 2.412593 3.378436 2.706608 0.000000 15 H 2.706078 3.757073 2.557544 1.074229 0.000000 16 H 3.378615 4.251291 3.757694 1.076010 1.801449 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 1.412751 0.000241 -0.277336 2 1 0 1.805155 0.000336 -1.279062 3 6 0 0.976939 -1.205879 0.256816 4 1 0 1.301074 -2.125479 -0.198184 5 1 0 0.822780 -1.277467 1.317527 6 6 0 0.976302 1.206427 0.256544 7 1 0 0.822369 1.278844 1.317223 8 1 0 1.300219 2.125746 -0.199197 9 6 0 -1.412381 -0.000493 0.277397 10 1 0 -1.804078 -0.000622 1.279435 11 6 0 -0.977199 1.206075 -0.256613 12 1 0 -1.301598 2.125144 0.199332 13 1 0 -0.822963 1.279032 -1.317216 14 6 0 -0.976503 -1.206517 -0.256935 15 1 0 -0.822451 -1.278512 -1.317620 16 1 0 -1.299968 -2.126147 0.198530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906463 4.0347051 2.4718435 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15038 Alpha occ. eigenvalues -- -11.15031 -1.10056 -1.03222 -0.95529 -0.87202 Alpha occ. eigenvalues -- -0.76463 -0.74763 -0.65469 -0.63079 -0.60686 Alpha occ. eigenvalues -- -0.57222 -0.52885 -0.50794 -0.50759 -0.50294 Alpha occ. eigenvalues -- -0.47896 -0.33727 -0.28098 Alpha virt. eigenvalues -- 0.14402 0.20696 0.27999 0.28797 0.30968 Alpha virt. eigenvalues -- 0.32789 0.33099 0.34122 0.37752 0.38027 Alpha virt. eigenvalues -- 0.38457 0.38820 0.41871 0.53019 0.53984 Alpha virt. eigenvalues -- 0.57300 0.57354 0.87997 0.88843 0.89379 Alpha virt. eigenvalues -- 0.93602 0.97948 0.98261 1.06954 1.07131 Alpha virt. eigenvalues -- 1.07493 1.09169 1.12129 1.14707 1.20030 Alpha virt. eigenvalues -- 1.26123 1.28947 1.29575 1.31540 1.33170 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40629 1.41959 1.43378 Alpha virt. eigenvalues -- 1.45958 1.48823 1.61273 1.62708 1.67702 Alpha virt. eigenvalues -- 1.77738 1.95883 2.00056 2.28263 2.30813 Alpha virt. eigenvalues -- 2.75403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303815 0.407709 0.438422 -0.044465 -0.049763 0.438399 2 H 0.407709 0.468791 -0.042391 -0.002381 0.002277 -0.042400 3 C 0.438422 -0.042391 5.373456 0.387630 0.397090 -0.112892 4 H -0.044465 -0.002381 0.387630 0.471759 -0.024077 0.003388 5 H -0.049763 0.002277 0.397090 -0.024077 0.474472 0.000552 6 C 0.438399 -0.042400 -0.112892 0.003388 0.000552 5.373398 7 H -0.049691 0.002275 0.000556 -0.000042 0.001856 0.397067 8 H -0.044513 -0.002385 0.003392 -0.000062 -0.000042 0.387628 9 C -0.052687 0.000008 -0.055899 0.001087 -0.006410 -0.055889 10 H 0.000011 0.000004 0.000218 -0.000016 0.000399 0.000219 11 C -0.055812 0.000219 -0.018451 0.000187 0.000461 0.093412 12 H 0.001086 -0.000016 0.000187 0.000000 -0.000011 -0.010559 13 H -0.006379 0.000396 0.000461 -0.000011 -0.000005 -0.021050 14 C -0.055838 0.000216 0.093246 -0.010567 -0.021046 -0.018458 15 H -0.006384 0.000397 -0.021013 -0.000564 0.000960 0.000461 16 H 0.001086 -0.000016 -0.010566 -0.000294 -0.000564 0.000187 7 8 9 10 11 12 1 C -0.049691 -0.044513 -0.052687 0.000011 -0.055812 0.001086 2 H 0.002275 -0.002385 0.000008 0.000004 0.000219 -0.000016 3 C 0.000556 0.003392 -0.055899 0.000218 -0.018451 0.000187 4 H -0.000042 -0.000062 0.001087 -0.000016 0.000187 0.000000 5 H 0.001856 -0.000042 -0.006410 0.000399 0.000461 -0.000011 6 C 0.397067 0.387628 -0.055889 0.000219 0.093412 -0.010559 7 H 0.474435 -0.024084 -0.006402 0.000398 -0.021056 -0.000565 8 H -0.024084 0.471863 0.001088 -0.000016 -0.010568 -0.000292 9 C -0.006402 0.001088 5.303769 0.407706 0.438395 -0.044519 10 H 0.000398 -0.000016 0.407706 0.468778 -0.042415 -0.002384 11 C -0.021056 -0.010568 0.438395 -0.042415 5.373293 0.387627 12 H -0.000565 -0.000292 -0.044519 -0.002384 0.387627 0.471846 13 H 0.000961 -0.000566 -0.049630 0.002273 0.397051 -0.024090 14 C 0.000460 0.000187 0.438437 -0.042399 -0.112786 0.003387 15 H -0.000005 -0.000011 -0.049706 0.002275 0.000551 -0.000042 16 H -0.000011 0.000000 -0.044488 -0.002381 0.003385 -0.000062 13 14 15 16 1 C -0.006379 -0.055838 -0.006384 0.001086 2 H 0.000396 0.000216 0.000397 -0.000016 3 C 0.000461 0.093246 -0.021013 -0.010566 4 H -0.000011 -0.010567 -0.000564 -0.000294 5 H -0.000005 -0.021046 0.000960 -0.000564 6 C -0.021050 -0.018458 0.000461 0.000187 7 H 0.000961 0.000460 -0.000005 -0.000011 8 H -0.000566 0.000187 -0.000011 0.000000 9 C -0.049630 0.438437 -0.049706 -0.044488 10 H 0.002273 -0.042399 0.002275 -0.002381 11 C 0.397051 -0.112786 0.000551 0.003385 12 H -0.024090 0.003387 -0.000042 -0.000062 13 H 0.474335 0.000559 0.001849 -0.000042 14 C 0.000559 5.373404 0.397078 0.387626 15 H 0.001849 0.397078 0.474348 -0.024078 16 H -0.000042 0.387626 -0.024078 0.471771 Mulliken charges: 1 1 C -0.224995 2 H 0.207296 3 C -0.433446 4 H 0.218427 5 H 0.223851 6 C -0.433462 7 H 0.223848 8 H 0.218383 9 C -0.224859 10 H 0.207331 11 C -0.433494 12 H 0.218407 13 H 0.223888 14 C -0.433506 15 H 0.223883 16 H 0.218447 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017699 3 C 0.008832 6 C 0.008770 9 C -0.017528 11 C 0.008801 14 C 0.008824 Electronic spatial extent (au): = 569.8484 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= -0.0005 Z= 0.0001 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3748 YY= -35.6431 ZZ= -36.8777 XY= -0.0027 XZ= -2.0268 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4096 YY= 3.3221 ZZ= 2.0875 XY= -0.0027 XZ= -2.0268 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0023 YYY= -0.0093 ZZZ= 0.0007 XYY= -0.0024 XXY= 0.0010 XXZ= -0.0025 XZZ= -0.0012 YZZ= 0.0030 YYZ= -0.0030 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5670 YYYY= -308.2749 ZZZZ= -86.4810 XXXY= -0.0191 XXXZ= -13.2435 YYYX= -0.0089 YYYZ= -0.0051 ZZZX= -2.6528 ZZZY= -0.0003 XXYY= -111.4797 XXZZ= -73.4507 YYZZ= -68.8197 XXYZ= -0.0005 YYXZ= -4.0267 ZZXY= 0.0012 N-N= 2.317677229702D+02 E-N=-1.001876316560D+03 KE= 2.312270489921D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RHF|3-21G|C6H10|JO1213|07-Dec-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Ca rd Required||0,1|C,2.681675672,0.8122598427,0.3588983127|H,2.696483769 5,0.8072916773,1.4346262317|C,2.5016416077,2.0276382399,-0.2894982409| H,2.6752272353,2.9397975164,0.2541806482|H,2.7328253219,2.0958945735,- 1.3363479237|C,2.4212952025,-0.3833088604,-0.2992930661|H,2.6479242489 ,-0.4589854744,-1.3466192068|H,2.5336946836,-1.309038821,0.2375127452| C,0.2337875776,0.9000353557,-1.1541243697|H,0.2197524247,0.9050117816, -2.2298959967|C,0.4132677922,-0.3157724323,-0.5060842186|H,0.239785382 9,-1.2273988713,-1.0507384662|H,0.182148317,-0.3853997554,0.5406855631 |C,0.4934699111,2.0954645094,-0.4957104194|H,0.2669361067,2.1707146651 ,0.5516613071|H,0.3814064162,3.0214920232,-1.0320982||Version=EM64W-G0 9RevD.01|State=1-A|HF=-231.6193222|RMSD=5.587e-009|RMSF=3.839e-005|Dip ole=-0.0002597,0.0002055,-0.0001581|Quadrupole=-4.3168214,2.4621645,1. 8546569,0.2291851,-0.7008881,0.0257698|PG=C01 [X(C6H10)]||@ THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 17:29:23 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\chir_ts_berny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.681675672,0.8122598427,0.3588983127 H,0,2.6964837695,0.8072916773,1.4346262317 C,0,2.5016416077,2.0276382399,-0.2894982409 H,0,2.6752272353,2.9397975164,0.2541806482 H,0,2.7328253219,2.0958945735,-1.3363479237 C,0,2.4212952025,-0.3833088604,-0.2992930661 H,0,2.6479242489,-0.4589854744,-1.3466192068 H,0,2.5336946836,-1.309038821,0.2375127452 C,0,0.2337875776,0.9000353557,-1.1541243697 H,0,0.2197524247,0.9050117816,-2.2298959967 C,0,0.4132677922,-0.3157724323,-0.5060842186 H,0,0.2397853829,-1.2273988713,-1.0507384662 H,0,0.182148317,-0.3853997554,0.5406855631 C,0,0.4934699111,2.0954645094,-0.4957104194 H,0,0.2669361067,2.1707146651,0.5516613071 H,0,0.3814064162,3.0214920232,-1.0320982 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3894 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0199 calculate D2E/DX2 analytically ! ! R7 R(3,15) 2.3921 calculate D2E/DX2 analytically ! ! R8 R(4,15) 2.5456 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R11 R(6,11) 2.0198 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3894 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1969 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1826 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4924 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0067 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8505 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8803 calculate D2E/DX2 analytically ! ! A7 A(1,3,15) 90.5312 calculate D2E/DX2 analytically ! ! A8 A(4,3,5) 113.8169 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 100.5743 calculate D2E/DX2 analytically ! ! A10 A(5,3,14) 96.4501 calculate D2E/DX2 analytically ! ! A11 A(5,3,15) 122.6788 calculate D2E/DX2 analytically ! ! A12 A(1,6,7) 118.8779 calculate D2E/DX2 analytically ! ! A13 A(1,6,8) 118.974 calculate D2E/DX2 analytically ! ! A14 A(1,6,11) 101.8907 calculate D2E/DX2 analytically ! ! A15 A(7,6,8) 113.8127 calculate D2E/DX2 analytically ! ! A16 A(7,6,11) 96.4466 calculate D2E/DX2 analytically ! ! A17 A(8,6,11) 100.5853 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 118.1716 calculate D2E/DX2 analytically ! ! A19 A(10,9,14) 118.187 calculate D2E/DX2 analytically ! ! A20 A(11,9,14) 120.5168 calculate D2E/DX2 analytically ! ! A21 A(6,11,9) 101.8555 calculate D2E/DX2 analytically ! ! A22 A(6,11,12) 100.5902 calculate D2E/DX2 analytically ! ! A23 A(6,11,13) 96.4285 calculate D2E/DX2 analytically ! ! A24 A(9,11,12) 118.9774 calculate D2E/DX2 analytically ! ! A25 A(9,11,13) 118.9093 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 113.8055 calculate D2E/DX2 analytically ! ! A27 A(3,14,9) 101.8489 calculate D2E/DX2 analytically ! ! A28 A(3,14,16) 100.5641 calculate D2E/DX2 analytically ! ! A29 A(9,14,15) 118.8781 calculate D2E/DX2 analytically ! ! A30 A(9,14,16) 119.001 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 113.815 calculate D2E/DX2 analytically ! ! A32 A(4,15,14) 73.0051 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0948 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4634 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -91.2389 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,15) -67.1053 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) 177.7457 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) -35.8856 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,14) 68.4121 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,15) 92.5456 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,7) -164.4347 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,8) -18.0847 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,11) 91.2555 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,7) 35.9115 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,8) -177.7385 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,11) -68.3983 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,9) -54.9767 calculate D2E/DX2 analytically ! ! D16 D(1,3,14,16) -177.868 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,9) -177.8893 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 59.2193 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 66.3564 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,16) -56.535 calculate D2E/DX2 analytically ! ! D21 D(14,4,15,3) 46.1909 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.9365 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 177.8144 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -66.4454 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -66.4271 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 56.4508 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) 172.1911 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 177.8215 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -59.3006 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 56.4396 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 91.229 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -18.0954 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -164.4936 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -68.4335 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.7579 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 35.8439 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -91.2102 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 164.4926 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 18.0879 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 68.4493 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -35.848 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 177.7473 calculate D2E/DX2 analytically ! ! D43 D(9,14,15,4) 128.6133 calculate D2E/DX2 analytically ! ! D44 D(16,14,15,4) -83.3235 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 2.681676 0.812260 0.358898 2 1 0 2.696484 0.807292 1.434626 3 6 0 2.501642 2.027638 -0.289498 4 1 0 2.675227 2.939798 0.254181 5 1 0 2.732825 2.095895 -1.336348 6 6 0 2.421295 -0.383309 -0.299293 7 1 0 2.647924 -0.458985 -1.346619 8 1 0 2.533695 -1.309039 0.237513 9 6 0 0.233788 0.900035 -1.154124 10 1 0 0.219752 0.905012 -2.229896 11 6 0 0.413268 -0.315772 -0.506084 12 1 0 0.239785 -1.227399 -1.050738 13 1 0 0.182148 -0.385400 0.540686 14 6 0 0.493470 2.095465 -0.495710 15 1 0 0.266936 2.170715 0.551661 16 1 0 0.381406 3.021492 -1.032098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075841 0.000000 3 C 1.389235 2.121277 0.000000 4 H 2.130123 2.437516 1.075989 0.000000 5 H 2.127015 3.056160 1.074243 1.801464 0.000000 6 C 1.389388 2.121258 2.412305 3.378439 2.705362 7 H 2.127438 3.056328 2.705957 3.756998 2.556311 8 H 2.129916 2.436891 3.378192 4.251226 3.756363 9 C 2.879079 3.574228 2.676234 3.479164 2.776414 10 H 3.573727 4.424078 3.198820 4.042319 2.920987 11 C 2.676999 3.200110 3.146393 4.036483 3.447582 12 H 3.479959 4.043806 4.036180 4.999972 4.164265 13 H 2.777602 2.922931 3.448479 4.165869 4.023186 14 C 2.676792 3.199822 2.019871 2.456685 2.391942 15 H 2.777323 2.922542 2.392055 2.545555 3.106572 16 H 3.479485 4.043142 2.456542 2.631122 2.545284 6 7 8 9 10 6 C 0.000000 7 H 1.074234 0.000000 8 H 1.075997 1.801420 0.000000 9 C 2.676359 2.777057 3.479402 0.000000 10 H 3.199029 2.921761 4.042828 1.075875 0.000000 11 C 2.019777 2.391798 2.456771 1.389373 2.121153 12 H 2.456856 2.545022 2.632162 2.129953 2.436799 13 H 2.391516 3.106024 2.544561 2.127767 3.056583 14 C 3.146332 3.448323 4.036183 1.389242 2.121202 15 H 3.447959 4.023418 4.164801 2.127306 3.056353 16 H 4.036189 4.165303 4.999775 2.130085 2.437281 11 12 13 14 15 11 C 0.000000 12 H 1.076014 0.000000 13 H 1.074240 1.801365 0.000000 14 C 2.412593 3.378436 2.706608 0.000000 15 H 2.706078 3.757073 2.557544 1.074229 0.000000 16 H 3.378615 4.251291 3.757694 1.076010 1.801449 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 1.412751 0.000241 -0.277336 2 1 0 1.805155 0.000336 -1.279062 3 6 0 0.976939 -1.205879 0.256816 4 1 0 1.301074 -2.125479 -0.198184 5 1 0 0.822780 -1.277467 1.317527 6 6 0 0.976302 1.206427 0.256544 7 1 0 0.822369 1.278844 1.317223 8 1 0 1.300219 2.125746 -0.199197 9 6 0 -1.412381 -0.000493 0.277397 10 1 0 -1.804078 -0.000622 1.279435 11 6 0 -0.977199 1.206075 -0.256613 12 1 0 -1.301598 2.125144 0.199332 13 1 0 -0.822963 1.279032 -1.317216 14 6 0 -0.976503 -1.206517 -0.256935 15 1 0 -0.822451 -1.278512 -1.317620 16 1 0 -1.299968 -2.126147 0.198530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906463 4.0347051 2.4718435 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7677229702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\chir_ts_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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. SCF Done: E(RHF) = -231.619322190 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0017 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 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.37D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.08D-03 2.55D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.64D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.64D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.49D-10 5.53D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.56D-11 1.57D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.67D-12 3.68D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.96D-14 8.69D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.46D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.88D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15038 Alpha occ. eigenvalues -- -11.15031 -1.10056 -1.03222 -0.95529 -0.87202 Alpha occ. eigenvalues -- -0.76463 -0.74763 -0.65469 -0.63079 -0.60686 Alpha occ. eigenvalues -- -0.57222 -0.52885 -0.50794 -0.50759 -0.50294 Alpha occ. eigenvalues -- -0.47896 -0.33727 -0.28098 Alpha virt. eigenvalues -- 0.14402 0.20696 0.27999 0.28797 0.30968 Alpha virt. eigenvalues -- 0.32789 0.33099 0.34122 0.37752 0.38027 Alpha virt. eigenvalues -- 0.38457 0.38820 0.41871 0.53019 0.53984 Alpha virt. eigenvalues -- 0.57300 0.57354 0.87997 0.88843 0.89379 Alpha virt. eigenvalues -- 0.93602 0.97948 0.98261 1.06954 1.07131 Alpha virt. eigenvalues -- 1.07493 1.09169 1.12129 1.14707 1.20030 Alpha virt. eigenvalues -- 1.26123 1.28947 1.29575 1.31540 1.33170 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40629 1.41959 1.43378 Alpha virt. eigenvalues -- 1.45958 1.48823 1.61273 1.62708 1.67702 Alpha virt. eigenvalues -- 1.77738 1.95883 2.00056 2.28263 2.30813 Alpha virt. eigenvalues -- 2.75403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303815 0.407709 0.438422 -0.044465 -0.049763 0.438399 2 H 0.407709 0.468791 -0.042391 -0.002380 0.002277 -0.042400 3 C 0.438422 -0.042391 5.373456 0.387630 0.397090 -0.112892 4 H -0.044465 -0.002380 0.387630 0.471759 -0.024077 0.003388 5 H -0.049763 0.002277 0.397090 -0.024077 0.474472 0.000552 6 C 0.438399 -0.042400 -0.112892 0.003388 0.000552 5.373398 7 H -0.049691 0.002275 0.000556 -0.000042 0.001856 0.397067 8 H -0.044513 -0.002385 0.003392 -0.000062 -0.000042 0.387628 9 C -0.052687 0.000008 -0.055899 0.001087 -0.006410 -0.055889 10 H 0.000011 0.000004 0.000218 -0.000016 0.000399 0.000219 11 C -0.055812 0.000219 -0.018451 0.000187 0.000461 0.093412 12 H 0.001086 -0.000016 0.000187 0.000000 -0.000011 -0.010559 13 H -0.006379 0.000396 0.000461 -0.000011 -0.000005 -0.021050 14 C -0.055838 0.000216 0.093246 -0.010567 -0.021046 -0.018458 15 H -0.006384 0.000397 -0.021013 -0.000564 0.000960 0.000461 16 H 0.001086 -0.000016 -0.010566 -0.000294 -0.000564 0.000187 7 8 9 10 11 12 1 C -0.049691 -0.044513 -0.052687 0.000011 -0.055812 0.001086 2 H 0.002275 -0.002385 0.000008 0.000004 0.000219 -0.000016 3 C 0.000556 0.003392 -0.055899 0.000218 -0.018451 0.000187 4 H -0.000042 -0.000062 0.001087 -0.000016 0.000187 0.000000 5 H 0.001856 -0.000042 -0.006410 0.000399 0.000461 -0.000011 6 C 0.397067 0.387628 -0.055889 0.000219 0.093412 -0.010559 7 H 0.474435 -0.024084 -0.006402 0.000398 -0.021056 -0.000565 8 H -0.024084 0.471863 0.001088 -0.000016 -0.010568 -0.000292 9 C -0.006402 0.001088 5.303769 0.407706 0.438395 -0.044519 10 H 0.000398 -0.000016 0.407706 0.468778 -0.042415 -0.002384 11 C -0.021056 -0.010568 0.438395 -0.042415 5.373293 0.387627 12 H -0.000565 -0.000292 -0.044519 -0.002384 0.387627 0.471846 13 H 0.000961 -0.000566 -0.049630 0.002273 0.397051 -0.024090 14 C 0.000460 0.000187 0.438437 -0.042399 -0.112785 0.003387 15 H -0.000005 -0.000011 -0.049706 0.002275 0.000551 -0.000042 16 H -0.000011 0.000000 -0.044488 -0.002381 0.003385 -0.000062 13 14 15 16 1 C -0.006379 -0.055838 -0.006384 0.001086 2 H 0.000396 0.000216 0.000397 -0.000016 3 C 0.000461 0.093246 -0.021013 -0.010566 4 H -0.000011 -0.010567 -0.000564 -0.000294 5 H -0.000005 -0.021046 0.000960 -0.000564 6 C -0.021050 -0.018458 0.000461 0.000187 7 H 0.000961 0.000460 -0.000005 -0.000011 8 H -0.000566 0.000187 -0.000011 0.000000 9 C -0.049630 0.438437 -0.049706 -0.044488 10 H 0.002273 -0.042399 0.002275 -0.002381 11 C 0.397051 -0.112785 0.000551 0.003385 12 H -0.024090 0.003387 -0.000042 -0.000062 13 H 0.474335 0.000559 0.001849 -0.000042 14 C 0.000559 5.373404 0.397078 0.387626 15 H 0.001849 0.397078 0.474348 -0.024078 16 H -0.000042 0.387626 -0.024078 0.471771 Mulliken charges: 1 1 C -0.224995 2 H 0.207296 3 C -0.433446 4 H 0.218427 5 H 0.223851 6 C -0.433462 7 H 0.223848 8 H 0.218383 9 C -0.224859 10 H 0.207331 11 C -0.433494 12 H 0.218407 13 H 0.223888 14 C -0.433506 15 H 0.223883 16 H 0.218447 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017699 3 C 0.008832 6 C 0.008770 9 C -0.017528 11 C 0.008801 14 C 0.008824 APT charges: 1 1 C -0.212818 2 H 0.027458 3 C 0.084530 4 H 0.018043 5 H -0.009789 6 C 0.084492 7 H -0.009779 8 H 0.017934 9 C -0.212531 10 H 0.027449 11 C 0.084185 12 H 0.017987 13 H -0.009677 14 C 0.084117 15 H -0.009687 16 H 0.018085 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185360 3 C 0.092784 6 C 0.092647 9 C -0.185081 11 C 0.092495 14 C 0.092515 Electronic spatial extent (au): = 569.8484 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= -0.0005 Z= 0.0001 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3748 YY= -35.6431 ZZ= -36.8777 XY= -0.0027 XZ= -2.0268 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4096 YY= 3.3221 ZZ= 2.0875 XY= -0.0027 XZ= -2.0268 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0023 YYY= -0.0093 ZZZ= 0.0007 XYY= -0.0024 XXY= 0.0010 XXZ= -0.0025 XZZ= -0.0012 YZZ= 0.0030 YYZ= -0.0030 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5670 YYYY= -308.2749 ZZZZ= -86.4810 XXXY= -0.0191 XXXZ= -13.2435 YYYX= -0.0089 YYYZ= -0.0051 ZZZX= -2.6528 ZZZY= -0.0003 XXYY= -111.4797 XXZZ= -73.4507 YYZZ= -68.8197 XXYZ= -0.0005 YYXZ= -4.0267 ZZXY= 0.0012 N-N= 2.317677229702D+02 E-N=-1.001876316645D+03 KE= 2.312270490224D+02 Exact polarizability: 64.172 -0.003 70.929 -5.818 -0.002 49.755 Approx polarizability: 63.892 -0.002 69.173 -7.408 -0.002 45.870 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 --- -817.9429 -4.3031 -2.5523 -0.7924 -0.0008 -0.0008 Low frequencies --- -0.0006 209.4793 396.2398 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0637631 2.5579074 0.4525088 Diagonal vibrational hyperpolarizability: -0.0389717 0.0276912 -0.0078406 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 -- -817.9429 209.4792 396.2398 Red. masses -- 9.8812 2.2186 6.7666 Frc consts -- 3.8950 0.0574 0.6259 IR Inten -- 5.8996 1.5731 0.0000 Raman Activ -- 0.0001 0.0000 16.8085 Depolar (P) -- 0.3533 0.3995 0.3863 Depolar (U) -- 0.5221 0.5709 0.5573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 5 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 8 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.03 11 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 12 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 13 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 14 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 15 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 16 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 4 5 6 A A A Frequencies -- 419.3413 421.9391 496.9248 Red. masses -- 4.3758 1.9984 1.8037 Frc consts -- 0.4534 0.2096 0.2624 IR Inten -- 0.0012 6.3611 0.0000 Raman Activ -- 17.1891 0.0027 3.8792 Depolar (P) -- 0.7500 0.7487 0.5414 Depolar (U) -- 0.8571 0.8563 0.7024 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.01 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 -0.20 0.17 -0.04 -0.04 -0.05 -0.06 0.00 -0.09 -0.06 4 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 5 1 -0.26 0.22 -0.05 -0.18 -0.24 -0.09 0.02 -0.35 -0.08 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 0.25 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 8 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.01 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 0.19 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 13 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 14 6 -0.20 -0.17 -0.04 -0.04 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.26 -0.22 -0.05 -0.18 0.24 -0.09 -0.02 -0.36 0.08 16 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.1382 574.9281 876.2180 Red. masses -- 1.5771 2.6380 1.5953 Frc consts -- 0.2592 0.5137 0.7217 IR Inten -- 1.2936 0.0000 166.2384 Raman Activ -- 0.0000 36.2700 0.3429 Depolar (P) -- 0.6257 0.7496 0.7204 Depolar (U) -- 0.7698 0.8569 0.8375 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.17 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.41 0.00 -0.21 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.03 0.01 4 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.42 -0.02 -0.14 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.17 -0.04 0.04 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.03 0.01 7 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.17 0.04 0.04 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.42 0.02 -0.14 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.12 0.00 0.01 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.24 0.00 -0.14 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.00 12 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.29 -0.03 -0.08 13 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.11 -0.02 0.02 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.00 15 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.11 0.02 0.02 16 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.29 0.03 -0.08 10 11 12 A A A Frequencies -- 876.6720 905.5544 909.7298 Red. masses -- 1.3979 1.1818 1.1450 Frc consts -- 0.6330 0.5710 0.5583 IR Inten -- 6.0719 30.2249 0.0010 Raman Activ -- 9.4116 0.0000 0.7392 Depolar (P) -- 0.7216 0.7488 0.7500 Depolar (U) -- 0.8383 0.8564 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 0.35 0.00 0.13 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 0.00 -0.03 -0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 4 1 0.24 -0.02 0.13 -0.42 -0.02 -0.17 -0.21 0.11 -0.26 5 1 -0.11 0.05 -0.03 -0.18 -0.03 -0.05 0.29 -0.20 0.07 6 6 0.00 0.03 -0.02 0.02 0.04 0.01 0.02 0.03 -0.04 7 1 -0.11 -0.05 -0.03 0.18 -0.03 0.05 -0.29 -0.20 -0.07 8 1 0.24 0.02 0.13 0.42 -0.02 0.17 0.21 0.11 0.26 9 6 0.13 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.47 0.00 -0.19 0.00 -0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 12 1 -0.37 0.01 -0.17 -0.42 -0.02 -0.17 0.20 -0.11 0.25 13 1 0.16 -0.06 0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 14 6 -0.01 -0.04 0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 15 1 0.16 0.06 0.04 0.18 -0.03 0.05 0.29 0.20 0.07 16 1 -0.37 -0.01 -0.17 0.42 -0.02 0.17 -0.21 -0.11 -0.25 13 14 15 A A A Frequencies -- 1019.2199 1087.1183 1097.1210 Red. masses -- 1.2975 1.9485 1.2734 Frc consts -- 0.7942 1.3568 0.9031 IR Inten -- 3.4711 0.0009 38.3191 Raman Activ -- 0.0000 36.6373 0.0006 Depolar (P) -- 0.0874 0.1281 0.1042 Depolar (U) -- 0.1607 0.2272 0.1888 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 3 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 4 1 -0.01 0.15 -0.23 0.14 -0.22 0.28 -0.11 0.14 -0.20 5 1 0.24 -0.29 0.10 0.02 0.09 0.01 0.24 -0.08 0.05 6 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 7 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 0.25 0.08 0.05 8 1 0.01 0.15 0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 9 6 0.00 0.02 0.00 -0.10 0.00 0.01 -0.04 0.00 -0.03 10 1 0.00 -0.20 0.00 0.33 0.00 0.18 0.42 0.00 0.16 11 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 12 1 -0.02 0.15 -0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 13 1 0.24 -0.29 0.10 -0.03 -0.09 -0.01 0.25 -0.08 0.05 14 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 15 1 -0.24 -0.29 -0.10 -0.03 0.09 -0.01 0.24 0.08 0.05 16 1 0.01 0.15 0.23 -0.14 -0.22 -0.28 -0.11 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.5872 1135.3355 1137.5534 Red. masses -- 1.0523 1.7031 1.0262 Frc consts -- 0.7606 1.2934 0.7824 IR Inten -- 0.0006 4.3111 2.7796 Raman Activ -- 3.5634 0.0000 0.0001 Depolar (P) -- 0.7500 0.4090 0.6325 Depolar (U) -- 0.8571 0.5806 0.7749 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 3 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 4 1 0.26 0.16 -0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 5 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 6 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 7 1 0.22 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 8 1 -0.25 0.16 0.10 0.31 -0.27 -0.10 -0.24 0.12 0.05 9 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 12 1 -0.26 -0.16 0.10 0.31 0.27 -0.09 0.24 0.12 -0.05 13 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 15 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 16 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 -0.24 0.12 0.05 19 20 21 A A A Frequencies -- 1165.1065 1222.0862 1247.6581 Red. masses -- 1.2570 1.1711 1.2330 Frc consts -- 1.0053 1.0305 1.1308 IR Inten -- 0.0000 0.0002 0.0000 Raman Activ -- 21.0206 12.7386 7.7091 Depolar (P) -- 0.6666 0.0873 0.7500 Depolar (U) -- 0.8000 0.1606 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 5 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 6 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 7 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 8 1 -0.40 0.20 0.00 0.03 -0.02 -0.01 -0.34 0.06 -0.09 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.07 -0.09 13 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 14 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 15 1 0.16 -0.01 0.01 0.44 0.03 0.12 0.33 -0.05 0.05 16 1 0.40 -0.20 0.00 -0.03 0.02 0.01 0.34 -0.06 0.09 22 23 24 A A A Frequencies -- 1267.4242 1367.9057 1391.4624 Red. masses -- 1.3420 1.4592 1.8705 Frc consts -- 1.2702 1.6088 2.1338 IR Inten -- 6.2038 2.9477 0.0001 Raman Activ -- 0.0001 0.0008 23.9029 Depolar (P) -- 0.1867 0.3096 0.2115 Depolar (U) -- 0.3147 0.4728 0.3492 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 5 1 0.40 0.08 0.07 -0.19 -0.19 0.02 0.19 0.39 -0.03 6 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 0.40 -0.08 0.06 0.20 -0.19 -0.02 0.19 -0.38 -0.03 8 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 13 1 0.40 0.08 0.06 -0.20 -0.19 0.02 -0.19 -0.39 0.03 14 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 16 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9270 1414.3861 1575.2806 Red. masses -- 1.3668 1.9586 1.4006 Frc consts -- 1.6053 2.3085 2.0478 IR Inten -- 0.0030 1.1664 4.8985 Raman Activ -- 26.0132 0.0697 0.0001 Depolar (P) -- 0.7500 0.7459 0.5488 Depolar (U) -- 0.8571 0.8544 0.7087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.01 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.61 -0.01 -0.03 -0.04 0.17 0.00 -0.50 0.00 3 6 0.03 0.04 -0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 4 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 5 1 0.07 0.18 -0.04 0.12 0.39 -0.05 0.00 -0.14 -0.03 6 6 -0.03 0.05 0.05 0.04 -0.02 -0.07 -0.02 -0.01 0.02 7 1 -0.08 0.21 0.04 0.11 -0.37 -0.04 0.00 -0.14 0.03 8 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 9 6 0.00 0.07 -0.01 -0.07 0.00 0.14 0.00 0.12 0.00 10 1 0.00 0.62 -0.01 -0.03 0.04 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 0.05 0.04 0.02 -0.07 0.02 -0.01 -0.02 12 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 13 1 -0.08 -0.21 0.04 0.11 0.36 -0.04 0.00 -0.14 -0.03 14 6 0.03 -0.04 -0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 15 1 0.07 -0.18 -0.04 0.12 -0.39 -0.05 0.00 -0.14 0.03 16 1 -0.04 -0.03 -0.06 -0.21 0.09 0.00 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1606.0218 1677.7056 1679.4413 Red. masses -- 1.2441 1.4319 1.2231 Frc consts -- 1.8906 2.3746 2.0325 IR Inten -- 0.0000 0.2015 11.5123 Raman Activ -- 18.2641 0.0028 0.0026 Depolar (P) -- 0.7500 0.7495 0.7468 Depolar (U) -- 0.8571 0.8568 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 0.02 0.01 -0.07 0.02 -0.01 -0.06 0.03 4 1 0.07 0.19 -0.29 -0.01 0.08 -0.28 0.07 0.15 -0.33 5 1 -0.08 0.26 0.02 -0.11 0.33 0.03 -0.08 0.33 0.05 6 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 7 1 0.08 0.26 -0.02 0.11 0.35 -0.03 -0.07 -0.33 0.05 8 1 -0.07 0.19 0.29 0.01 0.08 0.30 0.07 -0.15 -0.32 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 12 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 13 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 14 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 15 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.07 -0.32 0.04 16 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.31 31 32 33 A A A Frequencies -- 1680.7034 1731.9057 3299.1185 Red. masses -- 1.2185 2.5161 1.0605 Frc consts -- 2.0279 4.4466 6.8005 IR Inten -- 0.0016 0.0000 18.9321 Raman Activ -- 18.7856 3.2851 0.0991 Depolar (P) -- 0.7470 0.7500 0.6715 Depolar (U) -- 0.8552 0.8571 0.8035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.10 0.00 -0.25 3 6 0.01 0.06 -0.03 0.02 0.12 -0.03 0.00 -0.03 0.01 4 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 -0.10 0.30 0.16 5 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 0.04 0.01 -0.24 6 6 0.01 -0.05 -0.03 -0.02 0.11 0.03 0.00 0.03 0.01 7 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 0.05 -0.01 -0.26 8 1 -0.06 0.15 0.32 0.03 -0.02 -0.22 -0.11 -0.33 0.17 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 -0.27 11 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.01 -0.03 0.01 12 1 0.06 0.15 -0.33 0.03 0.02 -0.22 -0.11 0.34 0.17 13 1 -0.07 0.32 0.05 -0.04 0.32 0.06 0.05 0.01 -0.27 14 6 -0.01 0.06 0.04 0.02 -0.12 -0.03 0.00 0.03 0.01 15 1 -0.08 -0.33 0.05 0.04 0.32 -0.06 0.04 -0.01 -0.24 16 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 -0.11 -0.31 0.16 34 35 36 A A A Frequencies -- 3299.6297 3303.9229 3306.0118 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7924 6.8395 6.8072 IR Inten -- 0.0301 0.0082 42.2624 Raman Activ -- 48.7667 148.7136 0.0081 Depolar (P) -- 0.7500 0.2704 0.3213 Depolar (U) -- 0.8571 0.4256 0.4863 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 -0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 -0.11 0.33 0.17 0.10 -0.30 -0.15 0.11 -0.31 -0.16 5 1 0.06 0.01 -0.33 -0.04 -0.01 0.23 -0.06 -0.02 0.34 6 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 -0.05 0.01 0.31 -0.04 0.01 0.24 0.05 -0.02 -0.33 8 1 0.10 0.31 -0.16 0.10 0.30 -0.16 -0.11 -0.31 0.16 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 12 1 0.11 -0.31 -0.16 -0.10 0.29 0.15 0.11 -0.31 -0.16 13 1 -0.05 -0.01 0.31 0.04 0.01 -0.23 -0.05 -0.02 0.33 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.05 -0.01 -0.33 0.04 -0.01 -0.22 0.06 -0.02 -0.33 16 1 -0.11 -0.33 0.18 -0.10 -0.29 0.15 -0.11 -0.31 0.16 37 38 39 A A A Frequencies -- 3316.8150 3319.4166 3372.4252 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0501 7.0345 7.4689 IR Inten -- 26.5678 0.0430 6.2150 Raman Activ -- 0.5972 320.0041 0.0051 Depolar (P) -- 0.1121 0.1409 0.6980 Depolar (U) -- 0.2015 0.2470 0.8221 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.22 0.00 0.56 -0.22 0.00 0.54 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 4 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 5 1 0.03 0.01 -0.20 0.04 0.02 -0.27 0.06 0.03 -0.36 6 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 7 1 0.03 -0.01 -0.20 0.04 -0.02 -0.27 -0.06 0.03 0.36 8 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.24 0.00 0.60 0.20 0.00 -0.50 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 -0.03 0.08 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 13 1 0.04 0.01 -0.23 -0.04 -0.01 0.25 0.06 0.03 -0.37 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 0.04 -0.01 -0.23 -0.04 0.01 0.25 -0.06 0.03 0.36 16 1 -0.03 -0.08 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 40 41 42 A A A Frequencies -- 3378.0477 3378.4412 3382.9525 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4934 7.4886 7.4991 IR Inten -- 0.0021 0.0010 43.3300 Raman Activ -- 124.4679 93.3723 0.0080 Depolar (P) -- 0.6450 0.7493 0.5226 Depolar (U) -- 0.7842 0.8567 0.6864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 0.16 3 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 4 1 0.10 -0.30 -0.15 -0.09 0.26 0.12 -0.09 0.27 0.13 5 1 0.06 0.03 -0.37 -0.05 -0.02 0.35 -0.06 -0.03 0.37 6 6 -0.01 -0.02 0.04 -0.01 -0.02 0.05 0.01 0.02 -0.04 7 1 0.05 -0.03 -0.31 0.06 -0.03 -0.40 -0.06 0.03 0.36 8 1 0.09 0.26 -0.13 0.10 0.30 -0.14 -0.09 -0.27 0.13 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 0.16 11 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 12 1 -0.10 0.30 0.15 0.09 -0.26 -0.12 -0.09 0.26 0.13 13 1 -0.06 -0.03 0.37 0.05 0.02 -0.35 -0.06 -0.03 0.36 14 6 0.01 0.02 -0.04 0.01 0.02 -0.05 0.01 0.02 -0.04 15 1 -0.05 0.03 0.32 -0.06 0.03 0.40 -0.06 0.03 0.36 16 1 -0.09 -0.27 0.13 -0.10 -0.30 0.14 -0.09 -0.27 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13445 447.30436 730.11953 X 0.99990 -0.00016 -0.01384 Y 0.00016 1.00000 -0.00001 Z 0.01384 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19364 0.11863 Rotational constants (GHZ): 4.59065 4.03471 2.47184 1 imaginary frequencies ignored. Zero-point vibrational energy 400718.5 (Joules/Mol) 95.77401 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.39 570.10 603.34 607.08 714.96 (Kelvin) 759.87 827.19 1260.68 1261.33 1302.89 1308.90 1466.43 1564.12 1578.51 1593.57 1633.49 1636.68 1676.33 1758.31 1795.10 1823.54 1968.11 2002.00 2031.45 2034.98 2266.47 2310.70 2413.84 2416.34 2418.15 2491.82 4746.69 4747.43 4753.60 4756.61 4772.15 4775.89 4852.16 4860.25 4860.82 4867.31 Zero-point correction= 0.152626 (Hartree/Particle) Thermal correction to Energy= 0.157985 Thermal correction to Enthalpy= 0.158929 Thermal correction to Gibbs Free Energy= 0.124120 Sum of electronic and zero-point Energies= -231.466697 Sum of electronic and thermal Energies= -231.461338 Sum of electronic and thermal Enthalpies= -231.460393 Sum of electronic and thermal Free Energies= -231.495202 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.847 73.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.885 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.810791D-57 -57.091091 -131.457095 Total V=0 0.129319D+14 13.111663 30.190720 Vib (Bot) 0.216270D-69 -69.665004 -160.409599 Vib (Bot) 1 0.948341D+00 -0.023036 -0.053041 Vib (Bot) 2 0.451054D+00 -0.345771 -0.796168 Vib (Bot) 3 0.418937D+00 -0.377851 -0.870034 Vib (Bot) 4 0.415531D+00 -0.381396 -0.878197 Vib (Bot) 5 0.331642D+00 -0.479330 -1.103699 Vib (Bot) 6 0.303341D+00 -0.518068 -1.192896 Vib (Bot) 7 0.266391D+00 -0.574481 -1.322792 Vib (V=0) 0.344945D+01 0.537750 1.238216 Vib (V=0) 1 0.157208D+01 0.196474 0.452398 Vib (V=0) 2 0.117339D+01 0.069441 0.159894 Vib (V=0) 3 0.115231D+01 0.061569 0.141769 Vib (V=0) 4 0.115013D+01 0.060746 0.139873 Vib (V=0) 5 0.109999D+01 0.041388 0.095300 Vib (V=0) 6 0.108482D+01 0.035358 0.081415 Vib (V=0) 7 0.106654D+01 0.027976 0.064417 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128267D+06 5.108116 11.761871 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137981 -0.000055021 0.000016928 2 1 -0.000011154 0.000009929 0.000009130 3 6 0.000135798 0.000027834 -0.000032107 4 1 0.000006019 0.000007424 0.000000860 5 1 -0.000032318 0.000033391 -0.000012712 6 6 0.000097991 -0.000017355 0.000028000 7 1 -0.000008577 0.000012296 -0.000012608 8 1 -0.000005986 -0.000030174 -0.000025852 9 6 0.000001899 -0.000051893 0.000008065 10 1 -0.000012520 0.000009895 0.000013987 11 6 0.000021361 0.000011891 -0.000019589 12 1 0.000019142 -0.000009400 0.000017288 13 1 -0.000039242 0.000063108 -0.000004930 14 6 -0.000039314 0.000004517 -0.000006826 15 1 0.000012793 -0.000008561 0.000014880 16 1 -0.000007911 -0.000007880 0.000005485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137981 RMS 0.000038385 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050476 RMS 0.000018958 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06631 0.00568 0.00988 0.01186 0.01489 Eigenvalues --- 0.01660 0.01963 0.02714 0.03239 0.03764 Eigenvalues --- 0.03911 0.04492 0.05071 0.05525 0.06293 Eigenvalues --- 0.06470 0.06661 0.06710 0.06888 0.08114 Eigenvalues --- 0.08300 0.09185 0.09456 0.11296 0.13824 Eigenvalues --- 0.14510 0.17051 0.17295 0.33819 0.36130 Eigenvalues --- 0.36800 0.38779 0.38932 0.39149 0.39192 Eigenvalues --- 0.39351 0.39611 0.39692 0.39822 0.45996 Eigenvalues --- 0.51464 0.54409 Eigenvectors required to have negative eigenvalues: R11 R6 D43 A32 R13 1 -0.55614 0.45762 -0.17248 0.15472 0.14624 R3 R14 R2 D5 R7 1 0.14551 -0.14339 -0.14193 -0.13047 0.12574 Angle between quadratic step and forces= 56.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047315 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00001 0.00000 0.00002 0.00002 2.03306 R2 2.62527 0.00005 0.00000 0.00006 0.00006 2.62534 R3 2.62556 -0.00001 0.00000 -0.00023 -0.00023 2.62534 R4 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 R5 2.03003 0.00001 0.00000 -0.00001 -0.00001 2.03002 R6 3.81700 0.00003 0.00000 0.00106 0.00106 3.81806 R7 4.52033 0.00000 0.00000 0.00037 0.00037 4.52070 R8 4.81040 0.00001 0.00000 0.00020 0.00020 4.81060 R9 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R10 2.03334 0.00001 0.00000 -0.00001 -0.00001 2.03333 R11 3.81682 0.00000 0.00000 0.00124 0.00124 3.81806 R12 2.03311 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R13 2.62553 -0.00004 0.00000 -0.00020 -0.00020 2.62534 R14 2.62529 0.00000 0.00000 0.00005 0.00005 2.62534 R15 2.03337 0.00000 0.00000 -0.00004 -0.00004 2.03333 R16 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R17 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R18 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 A1 2.06293 -0.00003 0.00000 -0.00010 -0.00010 2.06283 A2 2.06268 -0.00001 0.00000 0.00015 0.00015 2.06283 A3 2.10299 0.00004 0.00000 0.00015 0.00015 2.10314 A4 2.07706 0.00000 0.00000 0.00002 0.00002 2.07707 A5 2.07433 0.00003 0.00000 0.00041 0.00041 2.07474 A6 1.77815 -0.00004 0.00000 -0.00052 -0.00052 1.77762 A7 1.58007 -0.00004 0.00000 -0.00053 -0.00053 1.57954 A8 1.98648 -0.00002 0.00000 0.00003 0.00003 1.98651 A9 1.75535 0.00000 0.00000 -0.00007 -0.00007 1.75528 A10 1.68337 0.00000 0.00000 -0.00021 -0.00021 1.68316 A11 2.14115 0.00000 0.00000 -0.00023 -0.00023 2.14092 A12 2.07481 0.00001 0.00000 -0.00007 -0.00007 2.07474 A13 2.07649 0.00002 0.00000 0.00059 0.00059 2.07707 A14 1.77833 -0.00004 0.00000 -0.00070 -0.00070 1.77762 A15 1.98641 -0.00001 0.00000 0.00011 0.00011 1.98651 A16 1.68331 0.00001 0.00000 -0.00015 -0.00015 1.68316 A17 1.75554 0.00001 0.00000 -0.00026 -0.00026 1.75528 A18 2.06248 0.00003 0.00000 0.00034 0.00034 2.06283 A19 2.06275 0.00000 0.00000 0.00008 0.00008 2.06283 A20 2.10341 -0.00002 0.00000 -0.00027 -0.00027 2.10314 A21 1.77771 0.00004 0.00000 -0.00009 -0.00009 1.77762 A22 1.75563 -0.00003 0.00000 -0.00035 -0.00035 1.75528 A23 1.68299 0.00002 0.00000 0.00017 0.00017 1.68316 A24 2.07655 0.00001 0.00000 0.00053 0.00053 2.07707 A25 2.07536 -0.00005 0.00000 -0.00061 -0.00061 2.07474 A26 1.98628 0.00002 0.00000 0.00023 0.00023 1.98651 A27 1.77760 0.00001 0.00000 0.00002 0.00002 1.77762 A28 1.75517 0.00000 0.00000 0.00011 0.00011 1.75528 A29 2.07481 0.00000 0.00000 -0.00007 -0.00007 2.07474 A30 2.07696 0.00000 0.00000 0.00012 0.00012 2.07708 A31 1.98645 0.00000 0.00000 0.00007 0.00007 1.98651 A32 1.27418 0.00001 0.00000 0.00033 0.00033 1.27451 D1 0.31581 -0.00001 0.00000 -0.00025 -0.00025 0.31557 D2 2.87043 0.00002 0.00000 0.00061 0.00061 2.87103 D3 -1.59242 0.00001 0.00000 0.00017 0.00017 -1.59224 D4 -1.17121 0.00001 0.00000 0.00013 0.00013 -1.17108 D5 3.10225 0.00000 0.00000 0.00044 0.00044 3.10268 D6 -0.62632 0.00004 0.00000 0.00129 0.00129 -0.62503 D7 1.19402 0.00002 0.00000 0.00086 0.00086 1.19487 D8 1.61523 0.00002 0.00000 0.00081 0.00081 1.61604 D9 -2.86993 -0.00001 0.00000 -0.00111 -0.00111 -2.87104 D10 -0.31564 0.00002 0.00000 0.00007 0.00007 -0.31557 D11 1.59271 0.00000 0.00000 -0.00047 -0.00047 1.59224 D12 0.62677 -0.00002 0.00000 -0.00174 -0.00174 0.62503 D13 -3.10212 0.00000 0.00000 -0.00056 -0.00056 -3.10268 D14 -1.19378 -0.00001 0.00000 -0.00110 -0.00110 -1.19487 D15 -0.95952 0.00000 0.00000 0.00002 0.00002 -0.95950 D16 -3.10438 -0.00001 0.00000 -0.00015 -0.00015 -3.10453 D17 -3.10475 0.00001 0.00000 0.00022 0.00022 -3.10453 D18 1.03357 0.00000 0.00000 0.00004 0.00004 1.03362 D19 1.15814 0.00002 0.00000 0.00026 0.00026 1.15839 D20 -0.98672 0.00002 0.00000 0.00008 0.00008 -0.98664 D21 0.80618 0.00000 0.00000 0.00013 0.00013 0.80631 D22 0.95882 -0.00001 0.00000 0.00068 0.00068 0.95950 D23 3.10345 0.00001 0.00000 0.00109 0.00109 3.10453 D24 -1.15969 0.00002 0.00000 0.00130 0.00130 -1.15839 D25 -1.15937 -0.00001 0.00000 0.00098 0.00098 -1.15839 D26 0.98525 0.00001 0.00000 0.00139 0.00139 0.98664 D27 3.00530 0.00003 0.00000 0.00160 0.00160 3.00690 D28 3.10357 0.00000 0.00000 0.00096 0.00096 3.10453 D29 -1.03499 0.00002 0.00000 0.00137 0.00137 -1.03362 D30 0.98506 0.00003 0.00000 0.00158 0.00158 0.98664 D31 1.59225 0.00000 0.00000 0.00000 0.00000 1.59224 D32 -0.31582 0.00000 0.00000 0.00026 0.00026 -0.31556 D33 -2.87095 0.00003 0.00000 -0.00008 -0.00008 -2.87103 D34 -1.19439 -0.00001 0.00000 -0.00049 -0.00049 -1.19487 D35 -3.10246 0.00000 0.00000 -0.00022 -0.00022 -3.10268 D36 0.62559 0.00002 0.00000 -0.00056 -0.00056 0.62503 D37 -1.59192 0.00000 0.00000 -0.00033 -0.00033 -1.59224 D38 2.87094 0.00001 0.00000 0.00010 0.00010 2.87103 D39 0.31569 0.00001 0.00000 -0.00013 -0.00013 0.31556 D40 1.19466 0.00001 0.00000 0.00021 0.00021 1.19487 D41 -0.62567 0.00002 0.00000 0.00063 0.00063 -0.62503 D42 3.10228 0.00002 0.00000 0.00041 0.00041 3.10268 D43 2.24473 0.00000 0.00000 -0.00026 -0.00026 2.24446 D44 -1.45427 0.00000 0.00000 -0.00003 -0.00003 -1.45430 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002285 0.001800 NO RMS Displacement 0.000473 0.001200 YES Predicted change in Energy=-2.879550D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RHF|3-21G|C6H10|JO1213|07-Dec-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,2.681675672,0.8122598427,0.3588983127|H,2.696 4837695,0.8072916773,1.4346262317|C,2.5016416077,2.0276382399,-0.28949 82409|H,2.6752272353,2.9397975164,0.2541806482|H,2.7328253219,2.095894 5735,-1.3363479237|C,2.4212952025,-0.3833088604,-0.2992930661|H,2.6479 242489,-0.4589854744,-1.3466192068|H,2.5336946836,-1.309038821,0.23751 27452|C,0.2337875776,0.9000353557,-1.1541243697|H,0.2197524247,0.90501 17816,-2.2298959967|C,0.4132677922,-0.3157724323,-0.5060842186|H,0.239 7853829,-1.2273988713,-1.0507384662|H,0.182148317,-0.3853997554,0.5406 855631|C,0.4934699111,2.0954645094,-0.4957104194|H,0.2669361067,2.1707 146651,0.5516613071|H,0.3814064162,3.0214920232,-1.0320982||Version=EM 64W-G09RevD.01|State=1-A|HF=-231.6193222|RMSD=1.560e-009|RMSF=3.839e-0 05|ZeroPoint=0.1526256|Thermal=0.1579846|Dipole=-0.0002598,0.0002056,- 0.0001583|DipoleDeriv=-0.7100481,0.0254564,-0.2911339,0.0242408,0.0231 367,0.0096855,0.0700306,-0.0023193,0.0484585,0.1778059,-0.0051513,0.06 76584,-0.0046608,0.0315755,-0.0015832,-0.0496435,0.0022915,-0.1270071, 0.1580646,0.1467952,0.0801234,0.0735881,0.0054035,0.1201593,-0.0740374 ,-0.0513217,0.0901228,0.0858144,-0.1113268,0.0195414,-0.0553235,-0.059 6082,-0.0530525,-0.007825,-0.0748551,0.0279226,0.0238171,-0.0211661,0. 0137428,-0.0176955,0.0257497,-0.0280891,0.0686844,0.0306983,-0.0789343 ,0.1426622,-0.1566578,0.0705973,-0.0821517,0.0211891,-0.1258599,-0.071 1458,0.0551873,0.0896232,0.0263799,0.0210948,0.0158356,0.0171534,0.023 2059,0.0278662,0.0667245,-0.0343849,-0.0789213,0.0961034,0.1007587,0.0 23875,0.0449473,-0.0710958,0.0508854,-0.0024966,0.0745805,0.0287937,-0 .7100213,0.0257375,-0.2915639,0.0241295,0.0239444,0.0095541,0.069698,- 0.0025326,0.0484847,0.177703,-0.0051456,0.0678153,-0.004678,0.0315555, -0.0015994,-0.0494124,0.0023225,-0.1269108,0.15713,0.1471035,0.0800004 ,0.0738916,0.0053444,0.1203142,-0.0743106,-0.0507522,0.0900808,0.08582 48,-0.111217,0.0195132,-0.0552965,-0.0595529,-0.0531199,-0.0078811,-0. 0749884,0.0276879,0.0240583,-0.0212643,0.0137714,-0.0178068,0.0257338, -0.0279068,0.068746,0.030706,-0.0788229,0.1417594,-0.1566369,0.0704317 ,-0.0823736,0.0212048,-0.1259589,-0.0713711,0.0552105,0.0893873,0.0265 781,0.0210482,0.0158603,0.0171287,0.0232185,0.0278827,0.0666396,-0.034 2975,-0.0788582,0.0963682,0.1005715,0.0239317,0.044907,-0.0710048,0.05 08223,-0.0023998,0.0744551,0.028893|Polar=58.568359,0.3742577,70.91740 32,9.122149,-0.2389235,55.370239|PolarDeriv=8.0230388,-0.4222689,-1.57 93556,6.0679258,-0.104569,3.209237,-0.4438831,-2.2678409,0.1648785,-0. 1112164,3.5039117,-0.0700148,4.2467994,-0.1242324,1.2763316,4.0859338, -0.1108124,-1.6285888,0.1678462,0.0194021,0.4069175,1.2248197,0.016103 1,-0.8957942,0.0253691,0.4948734,-0.0612101,0.0043036,1.547555,0.00503 93,0.4685167,-0.0104077,0.353462,2.0991708,-0.0995693,9.1403299,1.0165 013,1.9496611,4.3885748,-6.4464277,0.060306,-4.3133629,3.1859593,2.270 2129,-1.805581,2.09303,-2.8938815,1.953776,-1.6487512,-1.2574632,-1.66 37636,-2.389874,-0.7444068,1.3766412,0.9902997,1.9080677,0.9982433,1.5 179521,0.3584618,0.5899644,0.7532324,2.4581467,7.6628454,0.429286,2.30 07939,0.9547407,0.4237843,0.8672082,2.5348226,1.104943,2.7059852,1.339 1713,1.5040766,0.826147,-0.0170612,-1.3654661,-0.380739,1.6073073,0.13 71787,1.1379453,1.6160638,-0.2907406,-1.2871617,0.1203676,-1.4276554,- 0.8386236,-1.0774025,2.3327485,1.8107856,-5.1385551,0.6062611,-1.47671 74,4.7253126,-6.5803027,0.259017,-4.437039,-2.8868301,2.6958188,1.2351 259,-1.8079309,-2.7482499,-1.7181379,-1.495731,1.2841107,-1.8270266,-2 .3439592,0.8586353,1.3689789,1.3854891,-0.8408287,-0.0244875,-1.328222 6,0.3706999,1.6034345,-0.0750726,1.080998,-1.734618,0.2846221,-1.32911 84,-0.2083657,-1.3173186,0.8470258,-1.1746999,2.218032,-1.9425402,-5.1 688171,0.7021838,-1.7667687,0.7226854,1.4548049,-0.3013915,0.5208367,- 0.5079078,2.1068204,-8.0790346,-0.3644316,2.3169873,-0.9660829,0.31369 82,-0.7100355,2.6217112,0.9143563,-2.7455194,1.2904201,-8.0083592,0.41 96947,1.5833303,-6.0650379,0.106295,-3.2147203,0.4293273,2.2664264,-0. 176986,0.1135072,-3.5032545,0.072005,-4.2507907,0.126195,-1.2767011,-4 .0913174,0.1077537,1.6261416,-0.1647681,-0.0193062,-0.4067287,-1.22320 2,-0.0163683,0.8992878,-0.0255251,-0.493766,0.0606824,-0.0039117,-1.54 73612,-0.0044168,-0.4657383,0.0104889,-0.3540673,-2.0935352,0.1003514, -9.1388703,-1.0514402,-1.9553272,-4.399419,6.4408261,-0.0604261,4.3165 912,-3.1801353,-2.2720264,1.8053742,-2.0940174,2.8930236,-1.9479191,1. 6420635,1.2536197,1.6568076,2.3909211,0.7529232,-1.3713159,-0.9882519, -1.9073781,-0.9963263,-1.5188603,-0.358785,-0.5905342,-0.7531944,-2.45 66417,-7.6559766,-0.4303007,-2.3041822,-0.9575541,-0.424075,-0.8684037 ,-2.5370476,-1.1062889,-2.7088699,-1.3450393,-1.499177,-0.8277164,0.01 81686,1.3654317,0.3812334,-1.6070475,-0.138477,-1.1392761,-1.6218562,0 .2917248,1.2879901,-0.123803,1.4269187,0.84032,1.0805016,-2.3324017,-1 .8155323,5.1378885,-0.596373,1.4898411,-4.7218028,6.5812928,-0.2606752 ,4.4351082,2.8981143,-2.6961352,-1.2260494,1.8059933,2.7500992,1.71777 85,1.5049087,-1.2829605,1.8341509,2.3431091,-0.8550619,-1.3722854,-1.3 846177,0.838144,0.0235931,1.3288315,-0.3699406,-1.6023904,0.0745507,-1 .079661,1.7338292,-0.2836961,1.3282271,0.2072638,1.3162014,-0.8460337, 1.1733789,-2.217845,1.9413977,5.1717379,-0.7027096,1.7653542,-0.721644 5,-1.4543653,0.3007784,-0.5208786,0.5072937,-2.1058945,8.0825126,0.363 7783,-2.3153785,0.9653235,-0.3128308,0.7091919,-2.6204578,-0.913993,2. 7444802,-1.2878373|HyperPolar=0.0892688,-0.0079892,-0.0544157,0.086661 1,0.0500946,-0.0003477,-0.0275601,0.0253383,-0.0496036,-0.0029947|PG=C 01 [X(C6H10)]|NImag=1||0.21655606,0.01651482,0.72019586,0.05795353,-0. 00235231,0.77066816,-0.04325420,-0.00092720,0.00074583,0.02974200,-0.0 0088160,-0.07084995,0.00118789,0.00142142,0.07342327,-0.00903779,0.001 51137,-0.36192390,0.00847258,-0.00159068,0.38862652,-0.06359435,-0.066 31108,-0.00544066,0.00462142,-0.00213910,0.00118472,0.09728785,0.02067 483,-0.29684860,0.12488790,0.00103667,0.00171929,-0.00274397,0.0866591 9,0.75319787,-0.01095145,0.08579581,-0.19789289,-0.00407835,0.03703322 ,-0.01506168,-0.07223147,0.00054835,0.72016751,0.00406578,0.01819716,0 .00475179,-0.00519544,-0.00038955,0.00035669,-0.04324939,-0.05407936,- 0.02159814,0.04966290,-0.00786030,-0.02277907,-0.02217677,0.00055000,0 .00125390,0.00045426,-0.03968743,-0.28043054,-0.12681084,0.04429674,0. 30129376,0.00548015,0.01790153,0.01317321,0.00015369,-0.00053574,0.001 33285,-0.02360445,-0.13397288,-0.14812544,0.02620744,0.14079051,0.1487 7491,0.00320135,0.01698576,-0.01257205,0.00684043,0.00190054,-0.001223 85,-0.04235597,-0.01564730,0.07665157,0.00274946,0.00082475,-0.0073516 4,0.06060057,-0.00724282,0.00142652,0.03544100,-0.00049069,-0.00469421 ,0.00240247,-0.00338485,-0.06825207,0.01198827,0.00799074,0.00432123,- 0.02958143,0.00353600,0.06635585,0.00276680,-0.00037429,-0.01636066,0. 00090620,0.00248900,0.00024421,0.06411905,0.01648484,-0.35640665,0.003 72323,0.00266255,-0.01415978,-0.06681247,-0.01984263,0.38055431,-0.061 62460,0.05078552,-0.01325814,0.00468935,0.00194045,0.00138577,0.078602 71,-0.04629290,0.03246584,-0.00081214,0.00162294,0.00015129,-0.0129195 1,0.00061784,-0.00132307,0.08879061,-0.03614810,-0.29685539,-0.1249156 1,-0.00117989,0.00192213,0.00279617,0.03589408,-0.07364486,0.00252130, -0.00253890,-0.00403307,0.00380718,-0.00623412,0.00150177,-0.00131317, -0.04185028,0.76131804,-0.01684255,-0.08544143,-0.19949298,-0.00653945 ,-0.03654084,-0.01534283,0.03256338,-0.00555612,0.03278038,-0.00459740 ,0.00503277,-0.00137350,-0.00439010,0.00074672,0.00074389,-0.07278509, 0.00449003,0.72020256,0.00254566,-0.01695083,-0.01503297,0.00668862,-0 .00264917,-0.00140096,-0.01248758,0.00720776,-0.00437750,0.00060746,-0 .00005054,-0.00011900,0.00157646,0.00022675,0.00116746,-0.04124543,0.0 1328290,0.07597015,0.06021993,0.00717229,0.00236287,-0.03434537,-0.000 27418,-0.00450882,-0.00235347,0.00032371,0.00105924,-0.00044926,-0.000 58510,0.00022955,0.00040233,-0.00037014,-0.00046449,0.00071564,0.00111 959,-0.06913447,-0.01493275,-0.00264334,0.06642302,0.00284483,0.000332 68,-0.01660473,0.00073990,-0.00258096,0.00020505,-0.00123918,0.0014051 3,0.00074530,-0.00075304,0.00002087,0.00023171,0.00111505,-0.00080175, 0.00090470,0.06305671,-0.01855179,-0.35663292,-0.06553906,0.02187549,0 .38085348,0.00325936,-0.01996829,0.00605579,-0.00517498,0.00081593,0.0 0033092,-0.00076379,0.00235461,-0.00489420,0.00074793,-0.00031937,-0.0 0044145,0.00064647,0.00056129,-0.00074955,-0.03808301,0.03797738,-0.01 279683,0.00217104,-0.00789428,0.00348833,0.04489225,0.00608186,-0.0220 2897,0.02154270,-0.00012176,0.00123656,-0.00047699,-0.00183810,-0.0040 1881,-0.00473862,0.00018965,-0.00125280,0.00088687,0.00002353,0.000192 91,0.00002821,0.02360332,-0.28753996,0.12691203,-0.00063782,0.00469423 ,-0.00276189,-0.02728652,0.30818371,0.00431567,-0.01851921,0.01319300, 0.00018706,0.00051963,0.00133543,-0.00011579,-0.00382970,-0.00144313,- 0.00049785,-0.00086936,0.00050794,-0.00014495,-0.00039313,0.00022879,- 0.01442863,0.13421409,-0.14615691,-0.00536550,0.03014549,-0.01395834,0 .01654663,-0.14101007,0.14666293,-0.01725237,-0.00290522,-0.00927095,0 .00038974,-0.00004372,0.00027105,-0.02393035,-0.00216386,-0.01403758,- 0.00173531,-0.00036940,0.00019508,0.00019703,-0.00252309,-0.00146756,- 0.01622604,0.00667515,-0.01097306,-0.00050801,0.00257096,-0.00149774,- 0.00216081,0.00047689,0.00026111,0.21658917,-0.00291445,-0.10583325,-0 .00012109,-0.00004367,-0.00089590,-0.00001526,-0.10891547,0.04995340,- 0.04482024,0.00680434,-0.00049993,-0.00098683,0.01321251,0.00005956,0. 00083465,0.11339757,0.04192297,0.04610224,-0.01320963,0.00078555,-0.00 075449,-0.00669898,-0.00008036,0.00096975,0.01657830,0.72028523,-0.009 26905,-0.00015929,0.00115861,-0.00030889,0.00000443,0.00049313,-0.0118 8865,0.00620444,-0.00558575,0.00200631,0.00052596,0.00013665,0.0029109 7,0.00092731,0.00207117,-0.01129513,-0.00498478,-0.00523695,0.00272583 ,-0.00112700,0.00205352,0.00190740,-0.00066068,0.00014206,0.05756593,- 0.00193243,0.77053509,0.00038487,-0.00004533,-0.00030801,-0.00056539,0 .00001625,0.00000339,0.00070879,0.00031061,-0.00068105,0.00001215,0.00 000842,0.00001536,-0.00010629,0.00023127,0.00052955,0.00072368,-0.0003 0746,-0.00067609,-0.00010270,-0.00022443,0.00052366,-0.00000525,-0.000 00683,0.00000648,-0.04327424,-0.00093055,0.00097575,0.02974560,-0.0000 4373,-0.00089522,0.00000454,0.00001632,-0.00007556,-0.00000055,-0.0004 4261,0.00065366,-0.00003577,0.00025293,0.00001294,0.00013615,-0.000286 98,0.00006686,0.00003503,0.00043426,0.00064475,0.00008937,0.00030278,0 .00006171,-0.00007115,-0.00025031,0.00003146,-0.00013845,-0.00088452,- 0.07084906,0.00118541,0.00142099,0.07344309,0.00027002,-0.00001415,0.0 0049295,0.00000271,-0.00000068,0.00004536,0.00054685,-0.00001594,-0.00 035044,-0.00015639,-0.00000042,0.00017308,-0.00056578,-0.00007923,0.00 020126,0.00054878,-0.00001229,-0.00034997,-0.00055636,0.00011567,0.000 20105,-0.00015825,0.00000959,0.00017184,-0.00880708,0.00151428,-0.3618 5238,0.00822058,-0.00159846,0.38856337,-0.02388599,-0.10883557,-0.0118 4243,0.00070309,-0.00044380,0.00054355,-0.07332316,0.04703156,-0.03287 311,0.00595652,-0.00019734,-0.00125893,0.00886681,-0.00007797,0.000296 00,0.10359273,0.05190460,0.05183181,-0.02653671,0.00210953,-0.00281067 ,-0.01343321,-0.00092834,0.00096725,-0.06358915,-0.06643373,-0.0053703 8,0.00462189,-0.00215700,0.00119324,0.09727846,-0.00216233,0.04993833, 0.00619165,0.00031070,0.00065241,-0.00001740,0.04703929,-0.03145681,0. 01902722,-0.00422427,0.00074253,0.00039103,-0.00641855,0.00038372,-0.0 0008147,-0.06266951,-0.05160053,-0.02328769,0.00975446,-0.00140200,0.0 0099325,0.01648720,-0.00010194,-0.00047868,0.02055826,-0.29669276,0.12 472832,0.00104539,0.00168987,-0.00273282,0.08675335,0.75278885,-0.0140 3695,-0.04481851,-0.00556666,-0.00067869,-0.00003679,-0.00034949,-0.03 289610,0.01904060,-0.01548474,0.00210931,-0.00019717,-0.00050743,0.003 42335,-0.00005769,0.00030249,0.05278352,0.01948852,-0.01417628,0.00973 828,0.00017044,0.00107457,-0.01140787,0.00054142,-0.00003060,-0.010828 46,0.08554091,-0.19773818,-0.00406848,0.03704399,-0.01506857,-0.072385 88,0.00052681,0.72024364,-0.00174289,0.00678953,0.00200228,0.00001236, 0.00025223,-0.00015659,0.00595010,-0.00421714,0.00210249,-0.00070549,0 .00003187,-0.00004355,-0.00084264,0.00006096,-0.00001288,-0.01439317,- 0.01544001,-0.01155441,0.00184282,-0.00079458,0.00055017,0.00132190,0. 00022437,-0.00050090,0.00405691,0.01818382,0.00475602,-0.00519319,-0.0 0039037,0.00035163,-0.04325622,-0.05400211,-0.02161580,0.04965061,-0.0 0036729,-0.00049635,0.00052586,0.00000773,0.00001312,-0.00000034,-0.00 019301,0.00074065,-0.00019487,0.00003202,-0.00002204,0.00001734,0.0000 6362,-0.00004217,-0.00003472,0.00187301,0.00086545,0.00022765,-0.00050 539,-0.00001148,0.00046847,-0.00028477,0.00035249,-0.00011045,-0.00785 087,-0.02280654,-0.02220369,0.00054993,0.00125399,0.00045355,-0.039631 54,-0.28011288,-0.12692585,0.04423081,0.30098081,0.00019181,-0.0009871 7,0.00013977,0.00001573,0.00013638,0.00017260,-0.00125979,0.00039168,- 0.00050810,-0.00004351,0.00001713,-0.00002778,0.00015081,0.00001307,0. 00000434,0.00100955,0.00041474,-0.00002958,-0.00004598,0.00016402,0.00 036307,-0.00049398,0.00015074,-0.00047743,0.00546333,0.01789303,0.0131 6161,0.00015362,-0.00053050,0.00133542,-0.02361659,-0.13410272,-0.1483 8429,0.02622019,0.14091380,0.14908001,0.00020878,0.01321321,0.00289885 ,-0.00010707,-0.00028607,-0.00056419,0.00887229,-0.00642238,0.00342491 ,-0.00084432,0.00006456,0.00015087,-0.00116670,0.00010080,-0.00013598, -0.02721526,-0.00811464,0.00963732,-0.00201665,0.00003465,-0.00063776, 0.00191836,0.00037716,-0.00005276,0.00319418,0.01697724,-0.01255366,0. 00683803,0.00190082,-0.00121618,-0.04233921,-0.01571429,0.07665237,0.0 0275297,0.00082784,-0.00733946,0.06060099,-0.00251567,0.00005403,0.000 92243,0.00023045,0.00006647,-0.00007995,-0.00007983,0.00038520,-0.0000 5833,0.00006154,-0.00004207,0.00001328,0.00010111,0.00001751,-0.000042 07,-0.00035766,-0.00070726,-0.00083077,0.00010027,-0.00007293,0.000275 70,0.00066134,-0.00008377,-0.00016434,-0.00727149,0.00143207,0.0354032 2,-0.00049194,-0.00469514,0.00239961,-0.00347039,-0.06829825,0.0123788 7,0.00800077,0.00434807,-0.02956527,0.00362056,0.06636172,-0.00146633, 0.00083527,0.00206763,0.00052809,0.00003495,0.00019931,0.00029869,-0.0 0008199,0.00030218,-0.00001314,-0.00003457,0.00000445,-0.00013597,-0.0 0004204,-0.00002783,-0.00287194,-0.00081861,0.00105922,-0.00065431,-0. 00023603,0.00028159,0.00052279,-0.00050799,0.00035792,0.00276036,-0.00 038313,-0.01628087,0.00090405,0.00248229,0.00024970,0.06413608,0.01683 703,-0.35639820,0.00373741,0.00267856,-0.01419735,-0.06684208,-0.02019 880,0.38051142,-0.01620767,0.11335536,-0.01131809,0.00071883,0.0004341 4,0.00054862,0.10361325,-0.06268283,0.05273863,-0.01442421,0.00187308, 0.00100671,-0.02718926,-0.00036738,-0.00287520,-0.07936584,-0.04355965 ,-0.03446930,0.00926957,-0.00051726,0.00030410,0.00621847,-0.00015999, -0.00128257,-0.06155472,0.05089044,-0.01318493,0.00469295,0.00195808,0 .00139514,0.07858390,-0.04632228,0.03248007,-0.00080821,0.00161591,0.0 0015473,-0.01291837,0.00062417,-0.00132277,0.08869498,0.00664800,0.041 90478,-0.00500784,-0.00030534,0.00064383,-0.00001098,0.05189640,-0.051 55128,0.01948459,-0.01543709,0.00086331,0.00041496,-0.00810225,-0.0007 1350,-0.00081874,-0.04354807,-0.02512382,-0.01690121,0.00580371,-0.000 00925,0.00006386,0.00383789,0.00047323,-0.00029789,-0.03608994,-0.2971 3984,-0.12508617,-0.00118072,0.00193056,0.00279345,0.03588870,-0.07358 280,0.00249086,-0.00253549,-0.00404027,0.00380444,-0.00623366,0.001506 82,-0.00130896,-0.04177840,0.76162516,-0.01098340,0.04608176,-0.005248 10,-0.00067548,0.00008964,-0.00034814,0.05181290,-0.02328674,-0.014176 56,-0.01154458,0.00022906,-0.00002417,0.00963494,-0.00083226,0.0010622 0,-0.03446418,-0.01690304,-0.01578905,0.00347478,-0.00017302,0.0003045 1,0.00214654,0.00006385,-0.00051004,-0.01680645,-0.08565518,-0.1996427 8,-0.00652064,-0.03654216,-0.01535307,0.03254489,-0.00556905,0.0327817 7,-0.00458598,0.00503300,-0.00137053,-0.00439110,0.00074214,0.00074069 ,-0.07285357,0.00468003,0.72029612,-0.00050078,-0.01318967,0.00272568, -0.00010323,0.00030213,-0.00055592,-0.02649792,0.00973900,0.00974496,0 .00184108,-0.00050525,-0.00004601,-0.00201915,0.00010006,-0.00065495,0 .00925682,0.00579898,0.00346984,-0.00117501,-0.00002019,-0.00013390,-0 .00084783,-0.00001152,0.00014938,0.00255629,-0.01692040,-0.01502169,0. 00669805,-0.00264643,-0.00139466,-0.01247739,0.00719715,-0.00437056,0. 00060598,-0.00005016,-0.00011868,0.00157398,0.00022285,0.00116549,-0.0 4127573,0.01323787,0.07592829,0.06019126,0.00256681,0.00078266,-0.0011 2508,-0.00022362,0.00006201,0.00011571,0.00210481,-0.00139909,0.000168 98,-0.00079297,-0.00001300,0.00016451,0.00003486,-0.00007396,-0.000235 99,-0.00051619,-0.00000902,-0.00017321,-0.00002039,0.00002474,0.000051 50,-0.00000731,-0.00003737,-0.00002347,0.00717338,0.00236937,-0.034353 68,-0.00027321,-0.00450903,-0.00235480,0.00032249,0.00105935,-0.000447 81,-0.00058369,0.00022987,0.00040122,-0.00036961,-0.00046410,0.0007148 6,0.00109517,-0.06912161,-0.01480883,-0.00261824,0.06641650,-0.0014970 0,-0.00075598,0.00205494,0.00052293,-0.00007132,0.00019999,-0.00280985 ,0.00099407,0.00107273,0.00055074,0.00046741,0.00036063,-0.00063826,0. 00027615,0.00028131,0.00030388,0.00006277,0.00030338,-0.00013373,0.000 05142,-0.00002708,-0.00001131,0.00003508,0.00000459,0.00285631,0.00034 419,-0.01661794,0.00073816,-0.00258153,0.00020578,-0.00123846,0.001401 75,0.00074963,-0.00075237,0.00002134,0.00023149,0.00111328,-0.00080280 ,0.00090236,0.06304093,-0.01844433,-0.35667630,-0.06552950,0.02175524, 0.38089992,-0.00215901,-0.00670816,0.00190956,-0.00000553,-0.00025008, -0.00015799,-0.01345390,0.01649155,-0.01140554,0.00132302,-0.00028272, -0.00049556,0.00192094,0.00066109,0.00052337,0.00622909,0.00383997,0.0 0215178,-0.00084946,-0.00000723,-0.00001140,-0.00070691,0.00001410,-0. 00004463,0.00324767,-0.01997732,0.00604418,-0.00517894,0.00081575,0.00 032573,-0.00076237,0.00236754,-0.00489813,0.00074816,-0.00031784,-0.00 044178,0.00064801,0.00056392,-0.00074641,-0.03804793,0.03789839,-0.012 71694,0.00217359,-0.00789229,0.00348426,0.04487358,0.00047769,-0.00007 826,-0.00065990,-0.00000694,0.00003144,0.00000961,-0.00092600,-0.00010 725,0.00054020,0.00022212,0.00035528,0.00015118,0.00037667,-0.00008554 ,-0.00050686,-0.00015988,0.00047327,0.00006321,-0.00001151,-0.00003749 ,0.00003509,0.00001419,-0.00002060,-0.00001421,0.00606917,-0.02201054, 0.02152861,-0.00012238,0.00123513,-0.00047735,-0.00183454,-0.00400710, -0.00473858,0.00018902,-0.00125273,0.00088541,0.00002382,0.00019161,0. 00002916,0.02354143,-0.28766531,0.12685079,-0.00063619,0.00468268,-0.0 0275346,-0.02721667,0.30829541,0.00026171,0.00096391,0.00014165,0.0000 0615,-0.00013813,0.00017159,0.00096037,-0.00046966,-0.00003272,-0.0005 0145,-0.00011140,-0.00047734,-0.00005162,-0.00016483,0.00035626,-0.001 27917,-0.00029551,-0.00050846,0.00014888,-0.00002361,0.00000452,-0.000 04495,-0.00001426,-0.00002804,0.00431570,-0.01853040,0.01320300,0.0001 8366,0.00052179,0.00133461,-0.00011636,-0.00382722,-0.00144766,-0.0004 9770,-0.00086964,0.00050674,-0.00014442,-0.00039293,0.00022778,-0.0143 6250,0.13414392,-0.14604656,-0.00535778,0.03015085,-0.01394543,0.01647 950,-0.14094288,0.14654005||0.00013798,0.00005502,-0.00001693,0.000011 15,-0.00000993,-0.00000913,-0.00013580,-0.00002783,0.00003211,-0.00000 602,-0.00000742,-0.00000086,0.00003232,-0.00003339,0.00001271,-0.00009 799,0.00001736,-0.00002800,0.00000858,-0.00001230,0.00001261,0.0000059 9,0.00003017,0.00002585,-0.00000190,0.00005189,-0.00000806,0.00001252, -0.00000989,-0.00001399,-0.00002136,-0.00001189,0.00001959,-0.00001914 ,0.00000940,-0.00001729,0.00003924,-0.00006311,0.00000493,0.00003931,- 0.00000452,0.00000683,-0.00001279,0.00000856,-0.00001488,0.00000791,0. 00000788,-0.00000549|||@ NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 17:29:32 2015.