Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4232. 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 26-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_chair_ts_OPTFREQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rhf/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=1,16=1,25=1,30=1,71=2,116=1,140=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=1,16=1,25=1,30=1,71=1,116=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; --------------- JS_CHAIR_ts_opt --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0.45004 H 0. 0. 1.52567 C 0. 1.22775 -0.19858 C 0. -1.22775 -0.19858 H 0. -1.28909 -1.27081 H 0. -2.1494 0.34935 H 0. 1.28909 -1.27081 H 0. 2.1494 0.34935 C -2.09523 -0.13243 -1.08254 H -2.06216 0.07745 -2.13698 C -2.18157 0.94377 -0.20937 C -2.04876 -1.46176 -0.68403 H -2.07841 -1.73107 0.35522 H -1.98207 -2.25774 -1.39932 H -2.21785 0.79464 0.85358 H -2.21457 1.95358 -0.56835 Add virtual bond connecting atoms C11 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C12 and C4 Dist= 4.00D+00. Add virtual bond connecting atoms C12 and H5 Dist= 4.04D+00. Add virtual bond connecting atoms H13 and C4 Dist= 4.17D+00. Add virtual bond connecting atoms H13 and H6 Dist= 4.01D+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) 1.3886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(3,7) 1.074 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.0722 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.2 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.074 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0722 calculate D2E/DX2 analytically ! ! R9 R(4,12) 2.1185 calculate D2E/DX2 analytically ! ! R10 R(4,13) 2.209 calculate D2E/DX2 analytically ! ! R11 R(5,12) 2.1381 calculate D2E/DX2 analytically ! ! R12 R(6,13) 2.1201 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3886 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3886 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.074 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.0722 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.074 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8473 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.8473 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 124.3053 calculate D2E/DX2 analytically ! ! A4 A(1,3,7) 121.1217 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 121.4207 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 83.5784 calculate D2E/DX2 analytically ! ! A7 A(7,3,8) 117.4576 calculate D2E/DX2 analytically ! ! A8 A(7,3,11) 90.1418 calculate D2E/DX2 analytically ! ! A9 A(8,3,11) 96.515 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 121.1217 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 121.4207 calculate D2E/DX2 analytically ! ! A12 A(1,4,12) 101.8125 calculate D2E/DX2 analytically ! ! A13 A(1,4,13) 94.839 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 117.4576 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 103.7257 calculate D2E/DX2 analytically ! ! A16 A(6,4,12) 91.2693 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 117.8473 calculate D2E/DX2 analytically ! ! A18 A(10,9,12) 117.8473 calculate D2E/DX2 analytically ! ! A19 A(11,9,12) 124.3053 calculate D2E/DX2 analytically ! ! A20 A(3,11,9) 92.3768 calculate D2E/DX2 analytically ! ! A21 A(3,11,15) 92.669 calculate D2E/DX2 analytically ! ! A22 A(3,11,16) 84.8706 calculate D2E/DX2 analytically ! ! A23 A(9,11,15) 121.1217 calculate D2E/DX2 analytically ! ! A24 A(9,11,16) 121.4207 calculate D2E/DX2 analytically ! ! A25 A(15,11,16) 117.4576 calculate D2E/DX2 analytically ! ! A26 A(4,12,9) 89.5632 calculate D2E/DX2 analytically ! ! A27 A(4,12,14) 100.0622 calculate D2E/DX2 analytically ! ! A28 A(5,12,9) 82.8763 calculate D2E/DX2 analytically ! ! A29 A(5,12,13) 108.1956 calculate D2E/DX2 analytically ! ! A30 A(5,12,14) 79.4711 calculate D2E/DX2 analytically ! ! A31 A(9,12,13) 121.1217 calculate D2E/DX2 analytically ! ! A32 A(9,12,14) 121.4207 calculate D2E/DX2 analytically ! ! A33 A(13,12,14) 117.4576 calculate D2E/DX2 analytically ! ! A34 A(6,13,12) 91.1312 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,7) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -93.7293 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,7) 0.0 calculate D2E/DX2 analytically ! ! D5 D(4,1,3,8) 180.0 calculate D2E/DX2 analytically ! ! D6 D(4,1,3,11) 86.2707 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,12) 98.8752 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,13) 70.7755 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D13 D(3,1,4,12) -81.1248 calculate D2E/DX2 analytically ! ! D14 D(3,1,4,13) -109.2245 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,9) -67.0641 calculate D2E/DX2 analytically ! ! D16 D(1,3,11,15) 54.2547 calculate D2E/DX2 analytically ! ! D17 D(1,3,11,16) 171.5943 calculate D2E/DX2 analytically ! ! D18 D(7,3,11,9) 54.2577 calculate D2E/DX2 analytically ! ! D19 D(7,3,11,15) 175.5765 calculate D2E/DX2 analytically ! ! D20 D(7,3,11,16) -67.0839 calculate D2E/DX2 analytically ! ! D21 D(8,3,11,9) 171.9273 calculate D2E/DX2 analytically ! ! D22 D(8,3,11,15) -66.7539 calculate D2E/DX2 analytically ! ! D23 D(8,3,11,16) 50.5858 calculate D2E/DX2 analytically ! ! D24 D(1,4,12,9) 43.4262 calculate D2E/DX2 analytically ! ! D25 D(1,4,12,14) 165.305 calculate D2E/DX2 analytically ! ! D26 D(6,4,12,9) 165.9304 calculate D2E/DX2 analytically ! ! D27 D(6,4,12,14) -72.1908 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,3) -85.4401 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,15) 180.0 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,16) 0.0 calculate D2E/DX2 analytically ! ! D31 D(12,9,11,3) 94.5599 calculate D2E/DX2 analytically ! ! D32 D(12,9,11,15) 0.0 calculate D2E/DX2 analytically ! ! D33 D(12,9,11,16) 180.0 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,4) 101.5421 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,5) 73.0136 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,13) -180.0 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D38 D(11,9,12,4) -78.4579 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,5) -106.9864 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D42 D(5,12,13,6) -11.6169 calculate D2E/DX2 analytically ! ! D43 D(9,12,13,6) -104.2515 calculate D2E/DX2 analytically ! ! D44 D(14,12,13,6) 75.7485 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 0.000000 0.000000 0.450035 2 1 0 0.000000 0.000000 1.525674 3 6 0 0.000000 1.227750 -0.198581 4 6 0 0.000000 -1.227750 -0.198581 5 1 0 0.000000 -1.289093 -1.270809 6 1 0 0.000000 -2.149403 0.349352 7 1 0 0.000000 1.289093 -1.270809 8 1 0 0.000000 2.149403 0.349352 9 6 0 -2.095225 -0.132433 -1.082536 10 1 0 -2.062158 0.077453 -2.136981 11 6 0 -2.181568 0.943767 -0.209374 12 6 0 -2.048763 -1.461758 -0.684026 13 1 0 -2.078407 -1.731072 0.355217 14 1 0 -1.982071 -2.257736 -1.399319 15 1 0 -2.217848 0.794642 0.853584 16 1 0 -2.214570 1.953579 -0.568354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388551 2.116702 0.000000 4 C 1.388551 2.116702 2.455500 0.000000 5 H 2.150131 3.079298 2.735721 1.073981 0.000000 6 H 2.151760 2.450238 3.421315 1.072229 1.834409 7 H 2.150131 3.079298 1.073981 2.735721 2.578186 8 H 2.151760 2.450238 1.072229 3.421315 3.801076 9 C 2.599285 3.348174 2.649801 2.524097 2.400683 10 H 3.309251 4.203990 3.055008 3.116640 2.621106 11 C 2.466730 2.942843 2.200000 3.078123 3.297203 12 C 2.760481 3.349170 3.415631 2.118453 2.138120 13 H 2.706544 2.947263 3.658018 2.209028 2.675647 14 H 3.527901 4.193037 4.185569 2.535991 2.209839 15 H 2.390221 2.449900 2.492686 3.180561 3.711313 16 H 3.123765 3.620186 2.359636 3.893829 3.989071 6 7 8 9 10 6 H 0.000000 7 H 3.801076 0.000000 8 H 4.298806 1.834409 0.000000 9 C 3.241672 2.538927 3.412777 0.000000 10 H 3.923421 2.543781 3.837619 1.075639 0.000000 11 C 3.826110 2.450537 2.554402 1.388551 2.116702 12 C 2.395445 3.479788 4.278525 1.388551 2.116702 13 H 2.120097 4.010628 4.402034 2.150131 3.079298 14 H 2.645410 4.065110 5.139001 2.151760 2.450238 15 H 3.720282 3.110688 2.647353 2.150131 3.079298 16 H 4.751943 2.416466 2.405172 2.151760 2.450238 11 12 13 14 15 11 C 0.000000 12 C 2.455500 0.000000 13 H 2.735721 1.073981 0.000000 14 H 3.421315 1.072229 1.834409 0.000000 15 H 1.073981 2.735721 2.578186 3.801076 0.000000 16 H 1.072229 3.421315 3.801076 4.298806 1.834409 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 -0.847757 0.947351 0.319380 2 1 0 -1.149653 1.216240 1.316153 3 6 0 -1.660776 0.074437 -0.391320 4 6 0 0.329352 1.495982 -0.172040 5 1 0 0.680007 1.263459 -1.160174 6 1 0 0.922544 2.166521 0.418024 7 1 0 -1.409554 -0.229112 -1.390411 8 1 0 -2.561541 -0.322156 0.034133 9 6 0 0.766984 -0.985234 -0.324055 10 1 0 0.875822 -1.344669 -1.332004 11 6 0 -0.305926 -1.457009 0.420502 12 6 0 1.708634 -0.079978 0.146984 13 1 0 1.650468 0.312718 1.144904 14 1 0 2.520226 0.253784 -0.469130 15 1 0 -0.464747 -1.133115 1.432087 16 1 0 -1.006634 -2.156964 0.009713 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7197791 3.9558337 2.5323503 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 232.7842964684 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= 9.59D-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=4724643. 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) = -231.558589982 A.U. after 14 cycles NFock= 14 Conv=0.29D-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=4700976. 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= 6.50D-02 9.19D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-03 1.67D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-05 1.90D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-09 6.50D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.64D-12 4.97D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-14 2.95D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 302 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 -- -11.18252 -11.17305 -11.16975 -11.15678 -11.15426 Alpha occ. eigenvalues -- -11.15234 -1.10470 -1.02572 -0.95847 -0.87108 Alpha occ. eigenvalues -- -0.76541 -0.75553 -0.65620 -0.64188 -0.61558 Alpha occ. eigenvalues -- -0.58288 -0.54227 -0.52212 -0.50223 -0.49914 Alpha occ. eigenvalues -- -0.47969 -0.29437 -0.27475 Alpha virt. eigenvalues -- 0.13525 0.19215 0.26962 0.27714 0.28370 Alpha virt. eigenvalues -- 0.29375 0.33443 0.34153 0.36270 0.37162 Alpha virt. eigenvalues -- 0.39031 0.39653 0.42675 0.52773 0.54965 Alpha virt. eigenvalues -- 0.58635 0.60489 0.88170 0.89405 0.92315 Alpha virt. eigenvalues -- 0.94529 0.96940 1.00391 1.03217 1.05708 Alpha virt. eigenvalues -- 1.06254 1.08869 1.14764 1.14902 1.19669 Alpha virt. eigenvalues -- 1.22708 1.29619 1.30714 1.31894 1.34892 Alpha virt. eigenvalues -- 1.36830 1.37156 1.41262 1.42011 1.43486 Alpha virt. eigenvalues -- 1.48964 1.56256 1.61954 1.64803 1.72144 Alpha virt. eigenvalues -- 1.79407 1.86131 2.14301 2.18811 2.24995 Alpha virt. eigenvalues -- 2.75764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.366148 0.405636 0.458021 0.453890 -0.050890 -0.046921 2 H 0.405636 0.452622 -0.039531 -0.037703 0.001823 -0.001343 3 C 0.458021 -0.039531 5.334430 -0.094123 0.002232 0.002369 4 C 0.453890 -0.037703 -0.094123 5.430461 0.408300 0.395659 5 H -0.050890 0.001823 0.002232 0.408300 0.465945 -0.020247 6 H -0.046921 -0.001343 0.002369 0.395659 -0.020247 0.461820 7 H -0.048741 0.001795 0.396690 0.001757 0.001340 0.000002 8 H -0.046528 -0.001247 0.388795 0.002347 0.000006 -0.000043 9 C -0.094748 0.000772 -0.050950 -0.080490 -0.013062 0.001610 10 H 0.001051 0.000001 -0.000149 0.000910 0.000540 -0.000024 11 C -0.085009 -0.000157 0.043622 -0.028082 0.001000 0.000374 12 C -0.041111 0.000543 -0.009028 0.035264 -0.029312 -0.009432 13 H -0.003749 0.000381 0.000280 -0.022023 0.001636 -0.002668 14 H 0.001169 -0.000009 0.000017 -0.006755 -0.001638 -0.000227 15 H -0.007522 0.000512 -0.013902 0.000852 0.000031 -0.000010 16 H 0.000033 -0.000008 -0.007504 0.000307 -0.000017 -0.000001 7 8 9 10 11 12 1 C -0.048741 -0.046528 -0.094748 0.001051 -0.085009 -0.041111 2 H 0.001795 -0.001247 0.000772 0.000001 -0.000157 0.000543 3 C 0.396690 0.388795 -0.050950 -0.000149 0.043622 -0.009028 4 C 0.001757 0.002347 -0.080490 0.000910 -0.028082 0.035264 5 H 0.001340 0.000006 -0.013062 0.000540 0.001000 -0.029312 6 H 0.000002 -0.000043 0.001610 -0.000024 0.000374 -0.009432 7 H 0.451585 -0.020580 -0.004573 0.000890 -0.013192 0.000280 8 H -0.020580 0.450421 0.001017 -0.000002 -0.003046 0.000019 9 C -0.004573 0.001017 5.370177 0.405004 0.470595 0.444655 10 H 0.000890 -0.000002 0.405004 0.454444 -0.038168 -0.039555 11 C -0.013192 -0.003046 0.470595 -0.038168 5.379820 -0.095344 12 C 0.000280 0.000019 0.444655 -0.039555 -0.095344 5.384823 13 H 0.000013 0.000001 -0.049285 0.001799 0.002264 0.401095 14 H -0.000004 0.000000 -0.046804 -0.001222 0.002305 0.393409 15 H 0.000861 0.000072 -0.050272 0.001839 0.400767 0.001594 16 H -0.000549 -0.000826 -0.046211 -0.001258 0.391570 0.002360 13 14 15 16 1 C -0.003749 0.001169 -0.007522 0.000033 2 H 0.000381 -0.000009 0.000512 -0.000008 3 C 0.000280 0.000017 -0.013902 -0.007504 4 C -0.022023 -0.006755 0.000852 0.000307 5 H 0.001636 -0.001638 0.000031 -0.000017 6 H -0.002668 -0.000227 -0.000010 -0.000001 7 H 0.000013 -0.000004 0.000861 -0.000549 8 H 0.000001 0.000000 0.000072 -0.000826 9 C -0.049285 -0.046804 -0.050272 -0.046211 10 H 0.001799 -0.001222 0.001839 -0.001258 11 C 0.002264 0.002305 0.400767 0.391570 12 C 0.401095 0.393409 0.001594 0.002360 13 H 0.450109 -0.020032 0.001348 -0.000005 14 H -0.020032 0.456364 0.000007 -0.000044 15 H 0.001348 0.000007 0.458086 -0.019741 16 H -0.000005 -0.000044 -0.019741 0.453323 Mulliken charges: 1 1 C -0.260729 2 H 0.215913 3 C -0.411268 4 C -0.460570 5 H 0.232313 6 H 0.219083 7 H 0.232426 8 H 0.229594 9 C -0.257435 10 H 0.213900 11 C -0.429318 12 C -0.440259 13 H 0.238837 14 H 0.223464 15 H 0.225479 16 H 0.228570 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044815 3 C 0.050752 4 C -0.009174 9 C -0.043534 11 C 0.024731 12 C 0.022041 APT charges: 1 1 C -0.515108 2 H 0.474060 3 C -0.812347 4 C -0.850143 5 H 0.318546 6 H 0.491683 7 H 0.341808 8 H 0.542269 9 C -0.502625 10 H 0.462325 11 C -0.825945 12 C -0.835838 13 H 0.341143 14 H 0.533316 15 H 0.342353 16 H 0.494504 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041048 3 C 0.071729 4 C -0.039915 9 C -0.040300 11 C 0.010913 12 C 0.038621 Electronic spatial extent (au): = 562.0192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2604 Y= -0.2343 Z= 0.0126 Tot= 0.3505 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0291 YY= -43.5954 ZZ= -36.8014 XY= 5.4255 XZ= -1.5941 YZ= 2.7343 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4462 YY= -4.1201 ZZ= 2.6739 XY= 5.4255 XZ= -1.5941 YZ= 2.7343 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0251 YYY= -1.8449 ZZZ= 0.1170 XYY= -0.6421 XXY= 0.2377 XXZ= -0.7478 XZZ= 0.2196 YZZ= -0.0693 YYZ= 0.9228 XYZ= 0.0897 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -354.2485 YYYY= -335.6604 ZZZZ= -93.0442 XXXY= 22.5129 XXXZ= -10.8261 YYYX= 21.5225 YYYZ= 13.3891 ZZZX= -3.2426 ZZZY= 5.8481 XXYY= -117.2760 XXZZ= -75.3734 YYZZ= -68.5538 XXYZ= 3.9842 YYXZ= -1.4060 ZZXY= 2.6227 N-N= 2.327842964684D+02 E-N=-1.003787407599D+03 KE= 2.312630977033D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.529 5.209 64.324 0.286 1.210 48.085 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 0.068865044 -0.004660904 0.000444308 2 1 -0.000362159 0.000700969 0.000007608 3 6 -0.035293906 -0.026887559 0.012972864 4 6 -0.019380318 0.007646541 -0.004526723 5 1 0.032371049 -0.001241130 0.005639241 6 1 0.013115894 0.000905645 -0.000231593 7 1 0.013777963 0.001314907 0.003279920 8 1 0.006619250 -0.000164370 0.000126012 9 6 -0.077410184 0.003604329 -0.001258064 10 1 0.000945175 0.000210105 -0.000269261 11 6 0.027309960 -0.009206150 -0.021170258 12 6 0.027537198 0.027975566 0.013918603 13 1 -0.026382098 -0.001348853 -0.005009748 14 1 -0.004175713 -0.000019799 0.000372987 15 1 -0.013244926 0.001864147 -0.003850199 16 1 -0.014292228 -0.000693444 -0.000445699 ------------------------------------------------------------------- Cartesian Forces: Max 0.077410184 RMS 0.019904576 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026657099 RMS 0.008612046 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 --- -0.06194 0.00795 0.00990 0.01200 0.01347 Eigenvalues --- 0.01456 0.01949 0.02189 0.02647 0.02759 Eigenvalues --- 0.02980 0.03624 0.04064 0.04688 0.05205 Eigenvalues --- 0.06094 0.06340 0.06997 0.07261 0.07374 Eigenvalues --- 0.08130 0.09583 0.10421 0.12836 0.14645 Eigenvalues --- 0.14990 0.15261 0.17047 0.32290 0.32860 Eigenvalues --- 0.36132 0.37749 0.38782 0.39010 0.39752 Eigenvalues --- 0.39805 0.40318 0.40345 0.40528 0.43027 Eigenvalues --- 0.48970 0.53387 Eigenvectors required to have negative eigenvalues: R6 R9 D12 A15 D33 1 -0.53075 0.39432 0.18586 -0.16877 0.16836 A29 D30 D43 D7 R14 1 -0.16254 0.16104 0.15912 -0.14701 0.14536 RFO step: Lambda0=3.580010017D-04 Lambda=-4.86627248D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.05210313 RMS(Int)= 0.00175135 Iteration 2 RMS(Cart)= 0.00145968 RMS(Int)= 0.00125637 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00125637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 0.00001 0.00000 -0.00083 -0.00083 2.03183 R2 2.62398 -0.01522 0.00000 -0.01531 -0.01565 2.60833 R3 2.62398 -0.01688 0.00000 -0.02144 -0.02082 2.60316 R4 2.02953 -0.00320 0.00000 -0.00464 -0.00464 2.02489 R5 2.02622 -0.00008 0.00000 0.00027 0.00027 2.02649 R6 4.15740 0.02666 0.00000 0.00067 0.00103 4.15843 R7 2.02953 -0.00719 0.00000 -0.01123 -0.01094 2.01859 R8 2.02622 -0.00536 0.00000 -0.00364 -0.00378 2.02244 R9 4.00330 0.01187 0.00000 0.02960 0.03091 4.03421 R10 4.17446 0.00706 0.00000 0.06112 0.06077 4.23523 R11 4.04046 0.01900 0.00000 0.15703 0.15624 4.19670 R12 4.00640 0.01359 0.00000 0.12778 0.12721 4.13361 R13 2.03266 0.00033 0.00000 -0.00020 -0.00020 2.03247 R14 2.62398 -0.02209 0.00000 -0.02037 -0.02112 2.60286 R15 2.62398 -0.00791 0.00000 -0.01409 -0.01393 2.61005 R16 2.02953 -0.00362 0.00000 -0.00468 -0.00468 2.02485 R17 2.02622 -0.00006 0.00000 0.00047 0.00047 2.02669 R18 2.02953 -0.00311 0.00000 -0.00981 -0.00934 2.02019 R19 2.02622 -0.00049 0.00000 0.00113 0.00113 2.02735 A1 2.05682 0.00321 0.00000 0.01079 0.01027 2.06710 A2 2.05682 0.00463 0.00000 0.01600 0.01559 2.07241 A3 2.16954 -0.00784 0.00000 -0.02680 -0.02901 2.14053 A4 2.11397 0.00138 0.00000 -0.00278 -0.00800 2.10597 A5 2.11919 -0.00103 0.00000 0.00294 -0.00007 2.11912 A6 1.45872 0.01734 0.00000 0.09326 0.09411 1.55283 A7 2.05002 -0.00035 0.00000 -0.00016 -0.00211 2.04791 A8 1.57327 -0.00248 0.00000 0.02487 0.02574 1.59902 A9 1.68450 0.00049 0.00000 0.01194 0.01063 1.69514 A10 2.11397 0.00251 0.00000 0.01177 0.00993 2.12391 A11 2.11919 -0.00514 0.00000 -0.01627 -0.01726 2.10193 A12 1.77696 -0.00202 0.00000 -0.00639 -0.00597 1.77099 A13 1.65525 -0.00176 0.00000 -0.01404 -0.01321 1.64204 A14 2.05002 0.00263 0.00000 0.00450 0.00278 2.05281 A15 1.81036 0.00321 0.00000 0.05999 0.05997 1.87033 A16 1.59295 0.00437 0.00000 0.02869 0.02930 1.62225 A17 2.05682 0.00187 0.00000 0.01075 0.01065 2.06747 A18 2.05682 0.00208 0.00000 0.00263 0.00266 2.05948 A19 2.16954 -0.00396 0.00000 -0.01338 -0.01576 2.15377 A20 1.61228 -0.00144 0.00000 0.02338 0.02380 1.63608 A21 1.61738 -0.00415 0.00000 0.00409 0.00460 1.62198 A22 1.48127 0.02010 0.00000 0.11105 0.11003 1.59130 A23 2.11397 0.00122 0.00000 -0.00419 -0.00687 2.10710 A24 2.11919 -0.00036 0.00000 0.00463 0.00005 2.11924 A25 2.05002 -0.00087 0.00000 -0.00044 -0.00410 2.04592 A26 1.56317 0.01592 0.00000 0.07791 0.07757 1.64074 A27 1.74641 -0.00372 0.00000 -0.00756 -0.00717 1.73925 A28 1.44647 0.01260 0.00000 0.06348 0.06333 1.50980 A29 1.88837 -0.00526 0.00000 0.00548 0.00429 1.89266 A30 1.38703 -0.00055 0.00000 0.00747 0.00867 1.39570 A31 2.11397 0.00991 0.00000 0.03154 0.02945 2.14342 A32 2.11919 -0.00668 0.00000 -0.02130 -0.02264 2.09655 A33 2.05002 -0.00323 0.00000 -0.01025 -0.01130 2.03872 A34 1.59054 0.00292 0.00000 -0.01865 -0.01757 1.57297 D1 3.14159 -0.00794 0.00000 -0.06674 -0.06647 3.07512 D2 0.00000 0.01069 0.00000 0.09029 0.09046 0.09046 D3 -1.63589 -0.00045 0.00000 0.02008 0.02077 -1.61511 D4 0.00000 -0.01828 0.00000 -0.15352 -0.15279 -0.15279 D5 3.14159 0.00035 0.00000 0.00351 0.00414 -3.13745 D6 1.50571 -0.01079 0.00000 -0.06670 -0.06555 1.44016 D7 3.14159 0.00462 0.00000 0.06271 0.06339 -3.07821 D8 0.00000 -0.00327 0.00000 -0.04120 -0.04132 -0.04132 D9 1.72570 -0.00087 0.00000 -0.01560 -0.01517 1.71052 D10 1.23526 0.00116 0.00000 -0.00378 -0.00359 1.23168 D11 0.00000 0.01496 0.00000 0.14950 0.14996 0.14996 D12 3.14159 0.00707 0.00000 0.04559 0.04525 -3.09634 D13 -1.41589 0.00947 0.00000 0.07119 0.07140 -1.34450 D14 -1.90633 0.01150 0.00000 0.08301 0.08299 -1.82334 D15 -1.17049 -0.00041 0.00000 0.01294 0.01518 -1.15531 D16 0.94692 0.00039 0.00000 0.01091 0.01082 0.95774 D17 2.99489 -0.00004 0.00000 0.01083 0.01074 3.00563 D18 0.94698 0.00017 0.00000 0.00078 0.00343 0.95040 D19 3.06439 0.00096 0.00000 -0.00124 -0.00093 3.06346 D20 -1.17083 0.00053 0.00000 -0.00132 -0.00101 -1.17184 D21 3.00070 -0.00047 0.00000 0.00461 0.00583 3.00653 D22 -1.16507 0.00032 0.00000 0.00258 0.00147 -1.16360 D23 0.88289 -0.00011 0.00000 0.00250 0.00140 0.88429 D24 0.75793 0.00807 0.00000 0.03746 0.03827 0.79620 D25 2.88512 0.00413 0.00000 0.03087 0.03135 2.91647 D26 2.89603 0.00358 0.00000 0.02714 0.02717 2.92321 D27 -1.25997 -0.00036 0.00000 0.02054 0.02025 -1.23971 D28 -1.49121 -0.01402 0.00000 -0.04969 -0.04882 -1.54003 D29 3.14159 -0.00840 0.00000 -0.06835 -0.06790 3.07369 D30 0.00000 0.00866 0.00000 0.09466 0.09483 0.09483 D31 1.65038 -0.02374 0.00000 -0.12659 -0.12575 1.52464 D32 0.00000 -0.01812 0.00000 -0.14524 -0.14483 -0.14483 D33 3.14159 -0.00106 0.00000 0.01776 0.01790 -3.12369 D34 1.77224 -0.00577 0.00000 -0.02355 -0.02382 1.74842 D35 1.27433 -0.00052 0.00000 -0.00182 -0.00258 1.27175 D36 3.14159 0.00134 0.00000 0.04394 0.04542 -3.09618 D37 0.00000 -0.01051 0.00000 -0.06061 -0.05955 -0.05955 D38 -1.36935 0.00395 0.00000 0.05335 0.05278 -1.31657 D39 -1.86726 0.00920 0.00000 0.07507 0.07402 -1.79325 D40 0.00000 0.01106 0.00000 0.12083 0.12201 0.12201 D41 3.14159 -0.00079 0.00000 0.01628 0.01705 -3.12454 D42 -0.20275 0.00343 0.00000 0.00230 0.00229 -0.20046 D43 -1.81953 -0.01224 0.00000 -0.08989 -0.09068 -1.91021 D44 1.32206 -0.00085 0.00000 0.01066 0.01103 1.33309 Item Value Threshold Converged? Maximum Force 0.026657 0.000450 NO RMS Force 0.008612 0.000300 NO Maximum Displacement 0.184689 0.001800 NO RMS Displacement 0.051875 0.001200 NO Predicted change in Energy=-2.895351D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059995 -0.032566 0.471742 2 1 0 0.059152 -0.042975 1.546890 3 6 0 -0.014524 1.185158 -0.173811 4 6 0 0.035114 -1.233658 -0.202315 5 1 0 0.092336 -1.280399 -1.267950 6 1 0 0.053474 -2.158157 0.336528 7 1 0 0.044784 1.241820 -1.242190 8 1 0 0.010356 2.108814 0.370455 9 6 0 -2.159329 -0.111345 -1.097889 10 1 0 -2.147720 0.072731 -2.157491 11 6 0 -2.203279 0.968917 -0.244510 12 6 0 -2.040732 -1.417681 -0.665364 13 1 0 -2.083519 -1.692208 0.366937 14 1 0 -1.995814 -2.218694 -1.377626 15 1 0 -2.278600 0.827037 0.814886 16 1 0 -2.312304 1.969649 -0.614448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075199 0.000000 3 C 1.380270 2.115314 0.000000 4 C 1.377532 2.116134 2.419494 0.000000 5 H 2.141183 3.075004 2.699543 1.068194 0.000000 6 H 2.129897 2.437008 3.382725 1.070227 1.829295 7 H 2.135851 3.070811 1.071524 2.685038 2.522799 8 H 2.144349 2.452871 1.072373 3.391283 3.765350 9 C 2.719439 3.452708 2.671148 2.622445 2.542755 10 H 3.434816 4.313481 3.118174 3.208447 2.764072 11 C 2.576509 3.058044 2.200547 3.140625 3.372937 12 C 2.761269 3.345654 3.334954 2.134810 2.220796 13 H 2.712940 2.950135 3.585022 2.241187 2.752597 14 H 3.525006 4.184428 4.118361 2.544862 2.291898 15 H 2.515093 2.599584 2.496360 3.261048 3.794843 16 H 3.288841 3.787590 2.467667 3.992668 4.095384 6 7 8 9 10 6 H 0.000000 7 H 3.748636 0.000000 8 H 4.267324 1.831253 0.000000 9 C 3.338186 2.590366 3.434047 0.000000 10 H 4.005277 2.647947 3.897876 1.075536 0.000000 11 C 3.899889 2.474597 2.564708 1.377373 2.113229 12 C 2.436758 3.428564 4.209044 1.381179 2.111686 13 H 2.187412 3.965789 4.339596 2.156522 3.080888 14 H 2.672371 4.019645 5.080141 2.132114 2.425262 15 H 3.818217 3.130770 2.660788 2.133891 3.069386 16 H 4.851808 2.545517 2.526687 2.141881 2.450790 11 12 13 14 15 11 C 0.000000 12 C 2.428867 0.000000 13 H 2.733093 1.069038 0.000000 14 H 3.389375 1.072826 1.824385 0.000000 15 H 1.071504 2.699348 2.566185 3.763450 0.000000 16 H 1.072476 3.398580 3.797980 4.269055 1.830216 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 -1.090744 0.764875 0.314090 2 1 0 -1.450962 0.952303 1.309663 3 6 0 -1.592048 -0.322596 -0.372384 4 6 0 -0.080204 1.557052 -0.184768 5 1 0 0.274017 1.449982 -1.186817 6 1 0 0.310200 2.367118 0.395545 7 1 0 -1.304018 -0.508074 -1.387666 8 1 0 -2.382000 -0.923890 0.033087 9 6 0 1.032826 -0.814027 -0.312701 10 1 0 1.269958 -1.125263 -1.314538 11 6 0 0.085432 -1.526283 0.388934 12 6 0 1.632688 0.333030 0.169047 13 1 0 1.483936 0.689673 1.165802 14 1 0 2.353801 0.855509 -0.429257 15 1 0 -0.134304 -1.286935 1.409988 16 1 0 -0.348321 -2.422729 -0.009117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5982763 3.9561546 2.4839183 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 231.8206770549 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= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_chair_ts_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991953 -0.000950 0.003705 -0.126546 Ang= -14.55 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=4724615. 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) = -231.587680163 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0012 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 0.044660726 -0.000372656 -0.001055188 2 1 -0.000880008 0.000052406 -0.000008010 3 6 -0.029795334 -0.012753444 0.009095688 4 6 -0.020264228 0.000483631 -0.002198478 5 1 0.023819269 -0.000744359 0.001286852 6 1 0.010473732 -0.002138328 -0.001065981 7 1 0.009557435 0.002043318 0.001566170 8 1 0.004580952 0.000255395 -0.000411091 9 6 -0.050336017 -0.003319199 -0.000002568 10 1 0.000637745 0.000335770 -0.000038389 11 6 0.026116525 0.001588245 -0.010825955 12 6 0.025016726 0.014921416 0.004845715 13 1 -0.022698731 0.000132110 -0.000960753 14 1 -0.003136033 -0.001259134 0.001179696 15 1 -0.009188203 0.001534281 -0.001554565 16 1 -0.008564558 -0.000759451 0.000146856 ------------------------------------------------------------------- Cartesian Forces: Max 0.050336017 RMS 0.013890023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012792034 RMS 0.004650571 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 --- -0.06166 0.00935 0.01100 0.01243 0.01341 Eigenvalues --- 0.01481 0.01942 0.02194 0.02644 0.02748 Eigenvalues --- 0.02952 0.03620 0.04048 0.04689 0.05192 Eigenvalues --- 0.06087 0.06326 0.06980 0.07239 0.07352 Eigenvalues --- 0.08048 0.09510 0.10045 0.12746 0.14588 Eigenvalues --- 0.14924 0.15123 0.16980 0.32264 0.32834 Eigenvalues --- 0.36111 0.37735 0.38777 0.39010 0.39751 Eigenvalues --- 0.39805 0.40317 0.40344 0.40528 0.42985 Eigenvalues --- 0.48971 0.53419 Eigenvectors required to have negative eigenvalues: R6 R9 D12 A15 D33 1 -0.52954 0.39765 0.18354 -0.17254 0.16549 D43 A29 D30 D7 R2 1 0.16404 -0.15951 0.15585 -0.15001 0.14584 RFO step: Lambda0=7.150735499D-05 Lambda=-2.79781143D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.725 Iteration 1 RMS(Cart)= 0.03845885 RMS(Int)= 0.00164765 Iteration 2 RMS(Cart)= 0.00124972 RMS(Int)= 0.00119917 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00119917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03183 -0.00001 0.00000 -0.00054 -0.00054 2.03129 R2 2.60833 -0.00440 0.00000 0.00039 0.00042 2.60875 R3 2.60316 -0.00357 0.00000 -0.00155 -0.00126 2.60190 R4 2.02489 -0.00092 0.00000 -0.00057 -0.00057 2.02432 R5 2.02649 0.00012 0.00000 0.00063 0.00063 2.02712 R6 4.15843 0.01056 0.00000 -0.06641 -0.06640 4.09203 R7 2.01859 -0.00227 0.00000 -0.00164 -0.00100 2.01759 R8 2.02244 -0.00160 0.00000 0.00053 0.00065 2.02309 R9 4.03421 0.00475 0.00000 -0.02540 -0.02529 4.00892 R10 4.23523 0.00461 0.00000 0.06426 0.06481 4.30004 R11 4.19670 0.01267 0.00000 0.14275 0.14201 4.33870 R12 4.13361 0.00978 0.00000 0.15176 0.15148 4.28509 R13 2.03247 0.00010 0.00000 -0.00066 -0.00066 2.03181 R14 2.60286 -0.00593 0.00000 0.00208 0.00177 2.60462 R15 2.61005 -0.00151 0.00000 -0.00312 -0.00319 2.60686 R16 2.02485 -0.00109 0.00000 -0.00068 -0.00068 2.02417 R17 2.02669 0.00011 0.00000 0.00070 0.00070 2.02738 R18 2.02019 -0.00092 0.00000 -0.00409 -0.00399 2.01620 R19 2.02735 0.00003 0.00000 0.00093 0.00093 2.02828 A1 2.06710 0.00117 0.00000 0.00491 0.00443 2.07153 A2 2.07241 0.00149 0.00000 0.00582 0.00544 2.07786 A3 2.14053 -0.00315 0.00000 -0.01696 -0.01926 2.12127 A4 2.10597 -0.00056 0.00000 -0.01098 -0.01532 2.09066 A5 2.11912 -0.00025 0.00000 -0.00163 -0.00433 2.11479 A6 1.55283 0.00919 0.00000 0.07527 0.07575 1.62857 A7 2.04791 -0.00076 0.00000 -0.00652 -0.00851 2.03939 A8 1.59902 0.00022 0.00000 0.03147 0.03221 1.63122 A9 1.69514 0.00061 0.00000 0.01672 0.01611 1.71125 A10 2.12391 0.00090 0.00000 -0.00363 -0.00732 2.11659 A11 2.10193 -0.00230 0.00000 -0.00815 -0.00954 2.09239 A12 1.77099 -0.00080 0.00000 0.00188 0.00193 1.77292 A13 1.64204 -0.00098 0.00000 -0.01380 -0.01275 1.62929 A14 2.05281 0.00074 0.00000 -0.00050 -0.00388 2.04892 A15 1.87033 0.00393 0.00000 0.08481 0.08496 1.95529 A16 1.62225 0.00289 0.00000 0.03277 0.03295 1.65520 A17 2.06747 0.00072 0.00000 0.00670 0.00663 2.07410 A18 2.05948 0.00078 0.00000 0.00445 0.00442 2.06390 A19 2.15377 -0.00192 0.00000 -0.01626 -0.01888 2.13490 A20 1.63608 0.00059 0.00000 0.03336 0.03371 1.66979 A21 1.62198 -0.00124 0.00000 0.01568 0.01595 1.63793 A22 1.59130 0.01039 0.00000 0.08167 0.08131 1.67261 A23 2.10710 -0.00039 0.00000 -0.01105 -0.01365 2.09345 A24 2.11924 -0.00012 0.00000 -0.00288 -0.00681 2.11242 A25 2.04592 -0.00103 0.00000 -0.00675 -0.01002 2.03590 A26 1.64074 0.00857 0.00000 0.06173 0.06191 1.70265 A27 1.73925 -0.00139 0.00000 -0.00223 -0.00285 1.73640 A28 1.50980 0.00708 0.00000 0.04720 0.04761 1.55741 A29 1.89266 -0.00139 0.00000 0.03995 0.03917 1.93183 A30 1.39570 0.00031 0.00000 0.01586 0.01650 1.41220 A31 2.14342 0.00381 0.00000 0.00172 -0.00173 2.14169 A32 2.09655 -0.00280 0.00000 -0.00667 -0.00801 2.08854 A33 2.03872 -0.00177 0.00000 -0.00604 -0.00799 2.03073 A34 1.57297 0.00012 0.00000 -0.05468 -0.05401 1.51896 D1 3.07512 -0.00501 0.00000 -0.05913 -0.05860 3.01652 D2 0.09046 0.00704 0.00000 0.08784 0.08766 0.17812 D3 -1.61511 0.00070 0.00000 0.02212 0.02223 -1.59288 D4 -0.15279 -0.01175 0.00000 -0.14415 -0.14332 -0.29612 D5 -3.13745 0.00031 0.00000 0.00282 0.00293 -3.13452 D6 1.44016 -0.00604 0.00000 -0.06290 -0.06249 1.37767 D7 -3.07821 0.00462 0.00000 0.08322 0.08337 -2.99484 D8 -0.04132 -0.00300 0.00000 -0.05801 -0.05785 -0.09917 D9 1.71052 -0.00075 0.00000 -0.02000 -0.02014 1.69038 D10 1.23168 0.00019 0.00000 -0.00963 -0.00928 1.22240 D11 0.14996 0.01139 0.00000 0.16854 0.16845 0.31841 D12 -3.09634 0.00377 0.00000 0.02730 0.02723 -3.06911 D13 -1.34450 0.00602 0.00000 0.06531 0.06494 -1.27956 D14 -1.82334 0.00696 0.00000 0.07568 0.07580 -1.74754 D15 -1.15531 0.00153 0.00000 0.02182 0.02330 -1.13201 D16 0.95774 0.00107 0.00000 0.01568 0.01559 0.97333 D17 3.00563 0.00068 0.00000 0.01526 0.01507 3.02070 D18 0.95040 0.00118 0.00000 0.01237 0.01429 0.96469 D19 3.06346 0.00071 0.00000 0.00624 0.00658 3.07004 D20 -1.17184 0.00033 0.00000 0.00582 0.00606 -1.16578 D21 3.00653 0.00051 0.00000 0.01233 0.01318 3.01971 D22 -1.16360 0.00004 0.00000 0.00619 0.00546 -1.15814 D23 0.88429 -0.00034 0.00000 0.00577 0.00495 0.88923 D24 0.79620 0.00383 0.00000 0.03069 0.03130 0.82750 D25 2.91647 0.00276 0.00000 0.03836 0.03848 2.95495 D26 2.92321 0.00208 0.00000 0.03146 0.03106 2.95427 D27 -1.23971 0.00101 0.00000 0.03913 0.03825 -1.20146 D28 -1.54003 -0.00642 0.00000 -0.02559 -0.02547 -1.56549 D29 3.07369 -0.00528 0.00000 -0.06269 -0.06223 3.01147 D30 0.09483 0.00616 0.00000 0.09076 0.09039 0.18522 D31 1.52464 -0.01279 0.00000 -0.10517 -0.10497 1.41967 D32 -0.14483 -0.01165 0.00000 -0.14227 -0.14173 -0.28656 D33 -3.12369 -0.00022 0.00000 0.01118 0.01089 -3.11280 D34 1.74842 -0.00298 0.00000 -0.02437 -0.02494 1.72349 D35 1.27175 -0.00073 0.00000 -0.00936 -0.00900 1.26275 D36 -3.09618 0.00292 0.00000 0.07022 0.07037 -3.02581 D37 -0.05955 -0.00600 0.00000 -0.05824 -0.05795 -0.11750 D38 -1.31657 0.00337 0.00000 0.05477 0.05402 -1.26255 D39 -1.79325 0.00562 0.00000 0.06978 0.06996 -1.72329 D40 0.12201 0.00927 0.00000 0.14935 0.14932 0.27134 D41 -3.12454 0.00034 0.00000 0.02090 0.02101 -3.10353 D42 -0.20046 0.00111 0.00000 -0.01563 -0.01508 -0.21554 D43 -1.91021 -0.00849 0.00000 -0.10389 -0.10356 -2.01378 D44 1.33309 0.00023 0.00000 0.02063 0.02081 1.35390 Item Value Threshold Converged? Maximum Force 0.012792 0.000450 NO RMS Force 0.004651 0.000300 NO Maximum Displacement 0.167820 0.001800 NO RMS Displacement 0.038413 0.001200 NO Predicted change in Energy=-1.676170D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099804 -0.055700 0.481456 2 1 0 0.095907 -0.079537 1.556095 3 6 0 -0.042908 1.160994 -0.154976 4 6 0 0.046158 -1.242890 -0.213861 5 1 0 0.181143 -1.271691 -1.272564 6 1 0 0.093347 -2.172962 0.314216 7 1 0 0.073218 1.222281 -1.218120 8 1 0 0.006312 2.082646 0.391683 9 6 0 -2.204859 -0.101219 -1.109670 10 1 0 -2.208350 0.062788 -2.172269 11 6 0 -2.198617 0.990628 -0.268502 12 6 0 -2.025186 -1.388779 -0.648261 13 1 0 -2.111814 -1.649095 0.382787 14 1 0 -2.002743 -2.204598 -1.345364 15 1 0 -2.315513 0.852883 0.787297 16 1 0 -2.366508 1.980692 -0.646104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074911 0.000000 3 C 1.380492 2.118007 0.000000 4 C 1.376867 2.118634 2.406254 0.000000 5 H 2.135845 3.070799 2.686477 1.067662 0.000000 6 H 2.123866 2.434070 3.369565 1.070573 1.826984 7 H 2.126617 3.064558 1.071221 2.662017 2.496900 8 H 2.142271 2.457421 1.072708 3.380453 3.748581 9 C 2.800933 3.521406 2.679301 2.678238 2.662619 10 H 3.519073 4.385266 3.156686 3.259289 2.880968 11 C 2.634384 3.120776 2.165408 3.167112 3.433581 12 C 2.751172 3.327513 3.267125 2.121427 2.295942 13 H 2.727618 2.951982 3.530745 2.275485 2.853116 14 H 3.517917 4.163974 4.072492 2.530450 2.375915 15 H 2.598619 2.697296 2.479424 3.312411 3.871709 16 H 3.391310 3.893291 2.512415 4.049601 4.178632 6 7 8 9 10 6 H 0.000000 7 H 3.725068 0.000000 8 H 4.257203 1.826519 0.000000 9 C 3.406071 2.636863 3.451464 0.000000 10 H 4.059434 2.731369 3.944415 1.075187 0.000000 11 C 3.949805 2.473190 2.547559 1.378308 2.117856 12 C 2.455502 3.397893 4.154427 1.379490 2.112628 13 H 2.267570 3.947413 4.290971 2.152209 3.077040 14 H 2.673724 4.008654 5.043223 2.126172 2.422207 15 H 3.896428 3.140730 2.657009 2.126273 3.065088 16 H 4.921986 2.618139 2.591847 2.139013 2.456125 11 12 13 14 15 11 C 0.000000 12 C 2.415755 0.000000 13 H 2.720266 1.066925 0.000000 14 H 3.377495 1.073320 1.818512 0.000000 15 H 1.071143 2.677717 2.542640 3.740890 0.000000 16 H 1.072846 3.386715 3.781381 4.258867 1.824607 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 -1.302349 0.433146 0.305605 2 1 0 -1.699973 0.509375 1.301355 3 6 0 -1.390795 -0.777167 -0.352481 4 6 0 -0.550820 1.472254 -0.195615 5 1 0 -0.250690 1.495452 -1.219962 6 1 0 -0.446658 2.375982 0.368790 7 1 0 -1.106470 -0.844535 -1.383081 8 1 0 -1.983258 -1.580613 0.040156 9 6 0 1.272263 -0.486779 -0.302949 10 1 0 1.619485 -0.694563 -1.299086 11 6 0 0.540663 -1.448425 0.360175 12 6 0 1.422483 0.793963 0.187076 13 1 0 1.199354 1.054603 1.197328 14 1 0 1.972335 1.519285 -0.381772 15 1 0 0.288191 -1.311170 1.392050 16 1 0 0.459017 -2.445774 -0.026640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5853843 3.9353282 2.4608806 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 231.3345704139 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_chair_ts_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988300 -0.001265 0.003141 -0.152488 Ang= -17.55 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=4724617. 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) = -231.604345943 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0014 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 0.027111065 0.000535638 -0.002234554 2 1 -0.001049354 -0.000189591 0.000097676 3 6 -0.022186546 -0.006691094 0.006180721 4 6 -0.015512159 -0.000254186 -0.001067729 5 1 0.015564577 -0.000871325 0.000332180 6 1 0.007920370 -0.002691988 -0.001559617 7 1 0.005875905 0.002626229 0.000791876 8 1 0.003041476 0.000451160 -0.000420175 9 6 -0.030989535 -0.004468628 0.002142480 10 1 0.000548295 0.000517687 -0.000009924 11 6 0.020453399 0.002708827 -0.006707495 12 6 0.019682161 0.008220152 0.000517859 13 1 -0.017658783 0.000191227 0.000843593 14 1 -0.002468063 -0.001562391 0.001362092 15 1 -0.005955431 0.001734872 -0.000539820 16 1 -0.004377378 -0.000256590 0.000270837 ------------------------------------------------------------------- Cartesian Forces: Max 0.030989535 RMS 0.009374293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007663914 RMS 0.002657807 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 --- -0.06141 0.00898 0.01170 0.01334 0.01371 Eigenvalues --- 0.01584 0.01927 0.02184 0.02632 0.02733 Eigenvalues --- 0.02914 0.03598 0.04008 0.04671 0.05156 Eigenvalues --- 0.06073 0.06296 0.06943 0.07162 0.07289 Eigenvalues --- 0.07964 0.09418 0.09882 0.12620 0.14446 Eigenvalues --- 0.14740 0.14971 0.16795 0.32165 0.32752 Eigenvalues --- 0.36023 0.37679 0.38765 0.39009 0.39750 Eigenvalues --- 0.39804 0.40316 0.40341 0.40529 0.42905 Eigenvalues --- 0.48959 0.53448 Eigenvectors required to have negative eigenvalues: R6 R9 D12 A15 D33 1 -0.53272 0.40129 0.18074 -0.17364 0.16277 D43 A29 D30 D7 R2 1 0.16215 -0.15633 0.15250 -0.14885 0.14885 RFO step: Lambda0=2.399473918D-06 Lambda=-1.61732691D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.714 Iteration 1 RMS(Cart)= 0.03133435 RMS(Int)= 0.00140722 Iteration 2 RMS(Cart)= 0.00108843 RMS(Int)= 0.00098584 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00098584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03129 0.00011 0.00000 0.00036 0.00036 2.03164 R2 2.60875 -0.00054 0.00000 0.00541 0.00557 2.61432 R3 2.60190 0.00032 0.00000 0.00498 0.00508 2.60698 R4 2.02432 0.00000 0.00000 0.00156 0.00156 2.02588 R5 2.02712 0.00031 0.00000 0.00166 0.00166 2.02879 R6 4.09203 0.00217 0.00000 -0.09467 -0.09475 3.99728 R7 2.01759 -0.00051 0.00000 0.00282 0.00339 2.02098 R8 2.02309 -0.00014 0.00000 0.00254 0.00271 2.02580 R9 4.00892 0.00124 0.00000 -0.04899 -0.04958 3.95933 R10 4.30004 0.00342 0.00000 0.07526 0.07603 4.37608 R11 4.33870 0.00766 0.00000 0.11409 0.11361 4.45231 R12 4.28509 0.00692 0.00000 0.16519 0.16515 4.45023 R13 2.03181 0.00009 0.00000 -0.00017 -0.00017 2.03164 R14 2.60462 -0.00080 0.00000 0.00812 0.00804 2.61266 R15 2.60686 0.00045 0.00000 0.00149 0.00133 2.60819 R16 2.02417 -0.00011 0.00000 0.00152 0.00152 2.02568 R17 2.02738 0.00035 0.00000 0.00161 0.00161 2.02899 R18 2.01620 0.00031 0.00000 0.00102 0.00104 2.01724 R19 2.02828 0.00025 0.00000 0.00097 0.00097 2.02926 A1 2.07153 0.00016 0.00000 -0.00120 -0.00148 2.07005 A2 2.07786 0.00010 0.00000 -0.00167 -0.00190 2.07595 A3 2.12127 -0.00087 0.00000 -0.00777 -0.00956 2.11171 A4 2.09066 -0.00084 0.00000 -0.00821 -0.01089 2.07977 A5 2.11479 0.00004 0.00000 -0.00644 -0.00841 2.10638 A6 1.62857 0.00466 0.00000 0.05899 0.05890 1.68747 A7 2.03939 -0.00103 0.00000 -0.01600 -0.01743 2.02197 A8 1.63122 0.00081 0.00000 0.02496 0.02527 1.65650 A9 1.71125 0.00064 0.00000 0.01918 0.01909 1.73034 A10 2.11659 0.00013 0.00000 -0.01187 -0.01526 2.10133 A11 2.09239 -0.00083 0.00000 -0.00493 -0.00604 2.08636 A12 1.77292 -0.00038 0.00000 0.00161 0.00122 1.77414 A13 1.62929 -0.00060 0.00000 -0.01512 -0.01414 1.61515 A14 2.04892 -0.00049 0.00000 -0.01135 -0.01472 2.03421 A15 1.95529 0.00334 0.00000 0.08323 0.08326 2.03855 A16 1.65520 0.00179 0.00000 0.03185 0.03173 1.68692 A17 2.07410 -0.00015 0.00000 0.00008 0.00001 2.07411 A18 2.06390 0.00037 0.00000 0.00447 0.00427 2.06817 A19 2.13490 -0.00076 0.00000 -0.01443 -0.01663 2.11827 A20 1.66979 0.00119 0.00000 0.03602 0.03611 1.70590 A21 1.63793 -0.00012 0.00000 0.01789 0.01798 1.65591 A22 1.67261 0.00476 0.00000 0.04978 0.04980 1.72241 A23 2.09345 -0.00084 0.00000 -0.01163 -0.01348 2.07997 A24 2.11242 0.00012 0.00000 -0.00533 -0.00772 2.10471 A25 2.03590 -0.00107 0.00000 -0.01494 -0.01681 2.01909 A26 1.70265 0.00425 0.00000 0.04549 0.04588 1.74853 A27 1.73640 -0.00039 0.00000 0.00166 0.00091 1.73731 A28 1.55741 0.00378 0.00000 0.03353 0.03417 1.59157 A29 1.93183 0.00031 0.00000 0.05868 0.05852 1.99035 A30 1.41220 0.00057 0.00000 0.02098 0.02135 1.43354 A31 2.14169 0.00074 0.00000 -0.01855 -0.02194 2.11975 A32 2.08854 -0.00076 0.00000 0.00183 0.00035 2.08890 A33 2.03073 -0.00114 0.00000 -0.00889 -0.01150 2.01923 A34 1.51896 -0.00118 0.00000 -0.07346 -0.07297 1.44599 D1 3.01652 -0.00285 0.00000 -0.04524 -0.04481 2.97171 D2 0.17812 0.00439 0.00000 0.07561 0.07526 0.25339 D3 -1.59288 0.00070 0.00000 0.01700 0.01704 -1.57584 D4 -0.29612 -0.00699 0.00000 -0.11745 -0.11689 -0.41300 D5 -3.13452 0.00025 0.00000 0.00340 0.00319 -3.13133 D6 1.37767 -0.00344 0.00000 -0.05521 -0.05503 1.32263 D7 -2.99484 0.00349 0.00000 0.07614 0.07587 -2.91897 D8 -0.09917 -0.00227 0.00000 -0.06008 -0.05972 -0.15889 D9 1.69038 -0.00064 0.00000 -0.02245 -0.02287 1.66751 D10 1.22240 -0.00025 0.00000 -0.01102 -0.01050 1.21190 D11 0.31841 0.00764 0.00000 0.14856 0.14814 0.46655 D12 -3.06911 0.00188 0.00000 0.01234 0.01256 -3.05655 D13 -1.27956 0.00351 0.00000 0.04997 0.04940 -1.23016 D14 -1.74754 0.00390 0.00000 0.06140 0.06178 -1.68576 D15 -1.13201 0.00195 0.00000 0.03305 0.03391 -1.09810 D16 0.97333 0.00123 0.00000 0.02896 0.02912 1.00245 D17 3.02070 0.00075 0.00000 0.02289 0.02277 3.04348 D18 0.96469 0.00166 0.00000 0.03344 0.03448 0.99917 D19 3.07004 0.00095 0.00000 0.02935 0.02969 3.09973 D20 -1.16578 0.00046 0.00000 0.02328 0.02335 -1.14243 D21 3.01971 0.00086 0.00000 0.02463 0.02497 3.04468 D22 -1.15814 0.00015 0.00000 0.02054 0.02018 -1.13795 D23 0.88923 -0.00034 0.00000 0.01448 0.01384 0.90307 D24 0.82750 0.00150 0.00000 0.02689 0.02747 0.85497 D25 2.95495 0.00178 0.00000 0.04195 0.04173 2.99669 D26 2.95427 0.00107 0.00000 0.03146 0.03111 2.98538 D27 -1.20146 0.00136 0.00000 0.04652 0.04537 -1.15609 D28 -1.56549 -0.00269 0.00000 -0.01115 -0.01150 -1.57699 D29 3.01147 -0.00310 0.00000 -0.05140 -0.05110 2.96036 D30 0.18522 0.00373 0.00000 0.06943 0.06894 0.25416 D31 1.41967 -0.00670 0.00000 -0.08530 -0.08548 1.33419 D32 -0.28656 -0.00712 0.00000 -0.12555 -0.12509 -0.41165 D33 -3.11280 -0.00029 0.00000 -0.00471 -0.00505 -3.11785 D34 1.72349 -0.00158 0.00000 -0.02929 -0.02985 1.69364 D35 1.26275 -0.00060 0.00000 -0.01676 -0.01606 1.24669 D36 -3.02581 0.00261 0.00000 0.07315 0.07257 -2.95324 D37 -0.11750 -0.00356 0.00000 -0.06035 -0.06041 -0.17791 D38 -1.26255 0.00245 0.00000 0.04481 0.04425 -1.21830 D39 -1.72329 0.00343 0.00000 0.05734 0.05804 -1.66525 D40 0.27134 0.00665 0.00000 0.14725 0.14667 0.41801 D41 -3.10353 0.00047 0.00000 0.01374 0.01369 -3.08985 D42 -0.21554 0.00031 0.00000 -0.02000 -0.01957 -0.23511 D43 -2.01378 -0.00525 0.00000 -0.09759 -0.09629 -2.11007 D44 1.35390 0.00070 0.00000 0.03040 0.03015 1.38405 Item Value Threshold Converged? Maximum Force 0.007664 0.000450 NO RMS Force 0.002658 0.000300 NO Maximum Displacement 0.140219 0.001800 NO RMS Displacement 0.031291 0.001200 NO Predicted change in Energy=-9.392996D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123981 -0.072767 0.480335 2 1 0 0.115770 -0.112290 1.554675 3 6 0 -0.076215 1.147939 -0.139102 4 6 0 0.046750 -1.251819 -0.231729 5 1 0 0.255344 -1.265226 -1.280560 6 1 0 0.127829 -2.187577 0.284969 7 1 0 0.085021 1.230218 -1.195756 8 1 0 -0.005699 2.063053 0.417839 9 6 0 -2.235805 -0.099936 -1.115125 10 1 0 -2.246653 0.048875 -2.179817 11 6 0 -2.181506 1.006348 -0.287682 12 6 0 -2.006691 -1.371688 -0.630259 13 1 0 -2.152183 -1.609543 0.400161 14 1 0 -2.008499 -2.206616 -1.305549 15 1 0 -2.338845 0.879696 0.765062 16 1 0 -2.383208 1.987774 -0.673617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075098 0.000000 3 C 1.383439 2.119886 0.000000 4 C 1.379553 2.120031 2.404691 0.000000 5 H 2.130720 3.063871 2.690023 1.069457 0.000000 6 H 2.123819 2.432924 3.368551 1.072005 1.821503 7 H 2.123339 3.060743 1.072047 2.662954 2.502687 8 H 2.140665 2.457492 1.073587 3.378323 3.745683 9 C 2.848652 3.557793 2.678365 2.705046 2.755193 10 H 3.565264 4.421928 3.175415 3.278193 2.965723 11 C 2.658873 3.150096 2.115271 3.172944 3.476218 12 C 2.731370 3.296189 3.211930 2.095188 2.356062 13 H 2.747550 2.952674 3.493444 2.315720 2.956275 14 H 3.505732 4.132747 4.043186 2.507742 2.451902 15 H 2.655893 2.762727 2.451318 3.350823 3.938918 16 H 3.444333 3.952271 2.512617 4.073687 4.232298 6 7 8 9 10 6 H 0.000000 7 H 3.725011 0.000000 8 H 4.254802 1.818112 0.000000 9 C 3.450402 2.676200 3.464372 0.000000 10 H 4.088405 2.792965 3.978267 1.075096 0.000000 11 C 3.982727 2.451910 2.519627 1.382562 2.121597 12 C 2.461604 3.385995 4.110952 1.380196 2.115824 13 H 2.354963 3.951744 4.253900 2.140560 3.068478 14 H 2.663458 4.025755 5.021089 2.127446 2.430699 15 H 3.965241 3.137324 2.639028 2.122593 3.061222 16 H 4.965658 2.634136 2.617153 2.138970 2.458987 11 12 13 14 15 11 C 0.000000 12 C 2.408937 0.000000 13 H 2.704972 1.067477 0.000000 14 H 3.374777 1.073836 1.812894 0.000000 15 H 1.071945 2.669453 2.522758 3.731203 0.000000 16 H 1.073698 3.380774 3.761258 4.258245 1.816481 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 -1.385223 0.162356 0.296209 2 1 0 -1.785141 0.161910 1.294158 3 6 0 -1.164822 -1.051619 -0.329562 4 6 0 -0.847586 1.328905 -0.207057 5 1 0 -0.630801 1.418809 -1.250445 6 1 0 -0.966925 2.244152 0.338172 7 1 0 -0.917694 -1.064374 -1.372659 8 1 0 -1.593356 -1.955149 0.061054 9 6 0 1.376893 -0.207775 -0.294163 10 1 0 1.772496 -0.318513 -1.287675 11 6 0 0.827560 -1.311393 0.331726 12 6 0 1.190434 1.066528 0.202149 13 1 0 0.964606 1.235810 1.231641 14 1 0 1.589019 1.908737 -0.331646 15 1 0 0.585670 -1.254234 1.374458 16 1 0 0.998589 -2.299151 -0.052865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5932416 3.9425588 2.4553849 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 231.2562212741 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= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_chair_ts_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994204 -0.001422 0.001797 -0.107484 Ang= -12.34 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) = -231.613579762 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -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 0.014933242 0.000399300 -0.001679677 2 1 -0.001001593 -0.000171058 0.000116073 3 6 -0.014584117 -0.003323030 0.003254389 4 6 -0.009525689 0.000538328 -0.000693256 5 1 0.008074343 -0.000931375 0.000039975 6 1 0.005441960 -0.002059279 -0.001419718 7 1 0.003354660 0.002250271 0.000449412 8 1 0.001602684 0.000272416 -0.000043728 9 6 -0.016752146 -0.002946772 0.001910507 10 1 0.000585511 0.000429121 -0.000070419 11 6 0.013845613 0.001491883 -0.003516725 12 6 0.012734163 0.003769680 -0.000299564 13 1 -0.011483203 -0.000262846 0.001307368 14 1 -0.001908248 -0.001142225 0.000878762 15 1 -0.003525347 0.001715313 -0.000140178 16 1 -0.001791831 -0.000029729 -0.000093222 ------------------------------------------------------------------- Cartesian Forces: Max 0.016752146 RMS 0.005605412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004376527 RMS 0.001469240 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 --- -0.06095 0.00867 0.01182 0.01335 0.01398 Eigenvalues --- 0.01653 0.01923 0.02175 0.02619 0.02741 Eigenvalues --- 0.02922 0.03560 0.03971 0.04633 0.05098 Eigenvalues --- 0.06053 0.06262 0.06896 0.07026 0.07197 Eigenvalues --- 0.07906 0.09357 0.09783 0.12449 0.14196 Eigenvalues --- 0.14494 0.14764 0.16568 0.31975 0.32640 Eigenvalues --- 0.35860 0.37576 0.38750 0.39007 0.39749 Eigenvalues --- 0.39803 0.40315 0.40337 0.40531 0.42824 Eigenvalues --- 0.48941 0.53484 Eigenvectors required to have negative eigenvalues: R6 R9 D12 A15 D33 1 0.53997 -0.40228 -0.17765 0.17111 -0.16052 D43 A29 D30 R2 D7 1 -0.15508 0.15225 -0.15176 -0.15109 0.14428 RFO step: Lambda0=1.356768855D-05 Lambda=-7.80398744D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.806 Iteration 1 RMS(Cart)= 0.03167502 RMS(Int)= 0.00124848 Iteration 2 RMS(Cart)= 0.00103904 RMS(Int)= 0.00083354 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00083353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03164 0.00013 0.00000 0.00070 0.00070 2.03234 R2 2.61432 0.00058 0.00000 0.00488 0.00498 2.61930 R3 2.60698 0.00113 0.00000 0.00946 0.00953 2.61650 R4 2.02588 0.00023 0.00000 0.00224 0.00224 2.02812 R5 2.02879 0.00031 0.00000 0.00228 0.00228 2.03106 R6 3.99728 -0.00158 0.00000 -0.10644 -0.10650 3.89078 R7 2.02098 0.00012 0.00000 0.00508 0.00552 2.02650 R8 2.02580 0.00036 0.00000 0.00317 0.00311 2.02891 R9 3.95933 -0.00011 0.00000 -0.06851 -0.06903 3.89030 R10 4.37608 0.00243 0.00000 0.08110 0.08148 4.45756 R11 4.45231 0.00371 0.00000 0.07492 0.07470 4.52701 R12 4.45023 0.00438 0.00000 0.17651 0.17654 4.62677 R13 2.03164 0.00012 0.00000 0.00038 0.00038 2.03202 R14 2.61266 0.00056 0.00000 0.00651 0.00645 2.61911 R15 2.60819 0.00116 0.00000 0.00713 0.00703 2.61522 R16 2.02568 0.00018 0.00000 0.00233 0.00233 2.02801 R17 2.02899 0.00034 0.00000 0.00218 0.00218 2.03117 R18 2.01724 0.00087 0.00000 0.00553 0.00584 2.02308 R19 2.02926 0.00034 0.00000 0.00164 0.00164 2.03090 A1 2.07005 -0.00004 0.00000 -0.00230 -0.00256 2.06749 A2 2.07595 -0.00021 0.00000 -0.00526 -0.00544 2.07051 A3 2.11171 -0.00024 0.00000 -0.00603 -0.00748 2.10423 A4 2.07977 -0.00067 0.00000 -0.00623 -0.00804 2.07173 A5 2.10638 0.00007 0.00000 -0.01018 -0.01144 2.09494 A6 1.68747 0.00229 0.00000 0.04916 0.04875 1.73623 A7 2.02197 -0.00080 0.00000 -0.01889 -0.01986 2.00210 A8 1.65650 0.00066 0.00000 0.02045 0.02068 1.67717 A9 1.73034 0.00039 0.00000 0.01585 0.01602 1.74636 A10 2.10133 0.00012 0.00000 -0.01261 -0.01511 2.08622 A11 2.08636 -0.00025 0.00000 -0.00610 -0.00705 2.07930 A12 1.77414 -0.00012 0.00000 0.00134 0.00069 1.77483 A13 1.61515 -0.00025 0.00000 -0.01473 -0.01388 1.60127 A14 2.03421 -0.00096 0.00000 -0.02179 -0.02483 2.00938 A15 2.03855 0.00200 0.00000 0.07189 0.07152 2.11007 A16 1.68692 0.00098 0.00000 0.03400 0.03388 1.72081 A17 2.07411 -0.00035 0.00000 -0.00311 -0.00328 2.07083 A18 2.06817 0.00008 0.00000 0.00045 0.00013 2.06830 A19 2.11827 -0.00019 0.00000 -0.01144 -0.01327 2.10500 A20 1.70590 0.00110 0.00000 0.03639 0.03619 1.74208 A21 1.65591 0.00023 0.00000 0.01808 0.01810 1.67401 A22 1.72241 0.00175 0.00000 0.02589 0.02614 1.74855 A23 2.07997 -0.00062 0.00000 -0.00749 -0.00885 2.07113 A24 2.10471 0.00008 0.00000 -0.00882 -0.01003 2.09468 A25 2.01909 -0.00077 0.00000 -0.01777 -0.01876 2.00034 A26 1.74853 0.00159 0.00000 0.02923 0.02924 1.77776 A27 1.73731 0.00016 0.00000 0.00790 0.00764 1.74495 A28 1.59157 0.00154 0.00000 0.01606 0.01641 1.60799 A29 1.99035 0.00076 0.00000 0.07318 0.07333 2.06368 A30 1.43354 0.00053 0.00000 0.02596 0.02646 1.46000 A31 2.11975 -0.00001 0.00000 -0.02280 -0.02578 2.09397 A32 2.08890 -0.00025 0.00000 -0.00231 -0.00383 2.08507 A33 2.01923 -0.00079 0.00000 -0.01538 -0.01844 2.00078 A34 1.44599 -0.00128 0.00000 -0.08508 -0.08450 1.36149 D1 2.97171 -0.00159 0.00000 -0.04053 -0.04012 2.93160 D2 0.25339 0.00234 0.00000 0.05855 0.05822 0.31160 D3 -1.57584 0.00038 0.00000 0.01074 0.01085 -1.56499 D4 -0.41300 -0.00388 0.00000 -0.10504 -0.10462 -0.51762 D5 -3.13133 0.00005 0.00000 -0.00596 -0.00629 -3.13762 D6 1.32263 -0.00191 0.00000 -0.05377 -0.05366 1.26898 D7 -2.91897 0.00190 0.00000 0.05342 0.05304 -2.86593 D8 -0.15889 -0.00156 0.00000 -0.07220 -0.07179 -0.23067 D9 1.66751 -0.00055 0.00000 -0.03257 -0.03310 1.63441 D10 1.21190 -0.00044 0.00000 -0.01939 -0.01864 1.19326 D11 0.46655 0.00418 0.00000 0.11775 0.11726 0.58381 D12 -3.05655 0.00071 0.00000 -0.00787 -0.00756 -3.06411 D13 -1.23016 0.00173 0.00000 0.03175 0.03112 -1.19903 D14 -1.68576 0.00183 0.00000 0.04493 0.04558 -1.64018 D15 -1.09810 0.00153 0.00000 0.04646 0.04693 -1.05117 D16 1.00245 0.00114 0.00000 0.04903 0.04929 1.05174 D17 3.04348 0.00070 0.00000 0.03916 0.03911 3.08258 D18 0.99917 0.00136 0.00000 0.05212 0.05271 1.05189 D19 3.09973 0.00096 0.00000 0.05470 0.05507 -3.12838 D20 -1.14243 0.00052 0.00000 0.04483 0.04489 -1.09754 D21 3.04468 0.00076 0.00000 0.04014 0.04023 3.08491 D22 -1.13795 0.00036 0.00000 0.04271 0.04259 -1.09536 D23 0.90307 -0.00008 0.00000 0.03284 0.03241 0.93548 D24 0.85497 0.00068 0.00000 0.03558 0.03618 0.89115 D25 2.99669 0.00097 0.00000 0.04487 0.04438 3.04107 D26 2.98538 0.00070 0.00000 0.04027 0.04002 3.02540 D27 -1.15609 0.00099 0.00000 0.04955 0.04822 -1.10787 D28 -1.57699 -0.00093 0.00000 -0.00223 -0.00251 -1.57950 D29 2.96036 -0.00170 0.00000 -0.04311 -0.04288 2.91749 D30 0.25416 0.00190 0.00000 0.04977 0.04935 0.30352 D31 1.33419 -0.00321 0.00000 -0.07284 -0.07303 1.26115 D32 -0.41165 -0.00398 0.00000 -0.11372 -0.11340 -0.52505 D33 -3.11785 -0.00038 0.00000 -0.02084 -0.02117 -3.13902 D34 1.69364 -0.00086 0.00000 -0.04150 -0.04213 1.65151 D35 1.24669 -0.00049 0.00000 -0.03000 -0.02927 1.21742 D36 -2.95324 0.00153 0.00000 0.06299 0.06243 -2.89081 D37 -0.17791 -0.00199 0.00000 -0.06927 -0.06921 -0.24712 D38 -1.21830 0.00147 0.00000 0.02932 0.02873 -1.18957 D39 -1.66525 0.00184 0.00000 0.04083 0.04159 -1.62366 D40 0.41801 0.00387 0.00000 0.13382 0.13328 0.55130 D41 -3.08985 0.00034 0.00000 0.00155 0.00165 -3.08820 D42 -0.23511 0.00022 0.00000 -0.01923 -0.01929 -0.25440 D43 -2.11007 -0.00243 0.00000 -0.08296 -0.08180 -2.19187 D44 1.38405 0.00086 0.00000 0.04166 0.04080 1.42485 Item Value Threshold Converged? Maximum Force 0.004377 0.000450 NO RMS Force 0.001469 0.000300 NO Maximum Displacement 0.091124 0.001800 NO RMS Displacement 0.031527 0.001200 NO Predicted change in Energy=-4.623602D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138289 -0.085877 0.473955 2 1 0 0.124133 -0.146755 1.547607 3 6 0 -0.110922 1.140770 -0.121387 4 6 0 0.039822 -1.256846 -0.258326 5 1 0 0.303504 -1.253992 -1.297774 6 1 0 0.167067 -2.198368 0.241745 7 1 0 0.091689 1.255878 -1.169016 8 1 0 -0.028417 2.044694 0.454193 9 6 0 -2.255062 -0.104943 -1.113213 10 1 0 -2.262769 0.025854 -2.180498 11 6 0 -2.157797 1.018063 -0.306786 12 6 0 -1.986807 -1.363491 -0.603979 13 1 0 -2.195032 -1.580294 0.423522 14 1 0 -2.019667 -2.216159 -1.257328 15 1 0 -2.358024 0.917139 0.742706 16 1 0 -2.370614 1.990770 -0.711575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075470 0.000000 3 C 1.386074 2.120970 0.000000 4 C 1.384593 2.121509 2.406250 0.000000 5 H 2.128571 3.058487 2.700096 1.072376 0.000000 6 H 2.125410 2.432331 3.370310 1.073651 1.811238 7 H 2.121752 3.057527 1.073233 2.673168 2.522080 8 H 2.137174 2.453829 1.074791 3.378239 3.749784 9 C 2.871863 3.569633 2.670742 2.706328 2.810807 10 H 3.581017 4.430109 3.180161 3.262207 3.000493 11 C 2.664629 3.162717 2.058914 3.163398 3.493177 12 C 2.703752 3.250513 3.165938 2.058659 2.395593 13 H 2.771320 2.949089 3.470538 2.358837 3.051559 14 H 3.491736 4.092184 4.025251 2.481891 2.514861 15 H 2.703673 2.817949 2.417878 3.387911 3.995135 16 H 3.465911 3.987063 2.485363 4.069723 4.245352 6 7 8 9 10 6 H 0.000000 7 H 3.731989 0.000000 8 H 4.252872 1.808719 0.000000 9 C 3.476356 2.713335 3.469243 0.000000 10 H 4.088829 2.842451 4.001205 1.075297 0.000000 11 C 4.006408 2.420781 2.483409 1.385975 2.122804 12 C 2.459968 3.391239 4.070718 1.383916 2.119397 13 H 2.448381 3.976071 4.223233 2.131154 3.060264 14 H 2.651291 4.064562 5.004922 2.129181 2.436794 15 H 4.041464 3.125783 2.604167 2.121248 3.057546 16 H 4.989741 2.610030 2.616832 2.136979 2.455660 11 12 13 14 15 11 C 0.000000 12 C 2.406109 0.000000 13 H 2.699295 1.070570 0.000000 14 H 3.373841 1.074704 1.805639 0.000000 15 H 1.073178 2.674442 2.523018 3.732584 0.000000 16 H 1.074851 3.377862 3.751236 4.256673 1.807698 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 -1.405253 -0.001127 0.288233 2 1 0 -1.794281 -0.033913 1.290340 3 6 0 -0.997936 -1.187609 -0.301305 4 6 0 -0.992780 1.217387 -0.223809 5 1 0 -0.845321 1.323992 -1.280635 6 1 0 -1.262392 2.119472 0.292211 7 1 0 -0.795233 -1.196488 -1.355184 8 1 0 -1.326234 -2.128622 0.101054 9 6 0 1.408499 -0.029296 -0.285879 10 1 0 1.812648 -0.068186 -1.281577 11 6 0 0.971065 -1.206623 0.300192 12 6 0 1.017236 1.197727 0.220632 13 1 0 0.831260 1.308924 1.269044 14 1 0 1.326896 2.098305 -0.277422 15 1 0 0.764903 -1.211811 1.353369 16 1 0 1.282767 -2.154423 -0.099585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6010611 3.9840885 2.4642842 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 231.5356658446 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_chair_ts_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998017 -0.001079 0.000788 -0.062938 Ang= -7.22 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=4724663. 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) = -231.618068698 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 0.006197381 -0.000665618 -0.000774125 2 1 -0.000585438 -0.000043375 0.000059512 3 6 -0.006575126 -0.000508186 0.000850571 4 6 -0.003851781 0.000970738 0.000086136 5 1 0.001950113 -0.000405306 -0.000073569 6 1 0.002743383 -0.001296940 -0.000729128 7 1 0.001436554 0.001467838 0.000213840 8 1 0.000402840 0.000000122 0.000296828 9 6 -0.006137687 -0.001834320 0.000415834 10 1 0.000421844 0.000281855 -0.000088122 11 6 0.006434476 0.001036318 -0.000710341 12 6 0.005317599 0.000492315 -0.000221460 13 1 -0.004806132 -0.000159710 0.000891069 14 1 -0.001014468 -0.000574198 0.000194678 15 1 -0.001557772 0.001272521 0.000003124 16 1 -0.000375786 -0.000034054 -0.000414847 ------------------------------------------------------------------- Cartesian Forces: Max 0.006575126 RMS 0.002330610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001984854 RMS 0.000648038 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 --- -0.06024 0.00824 0.01186 0.01332 0.01410 Eigenvalues --- 0.01703 0.01915 0.02168 0.02602 0.02741 Eigenvalues --- 0.02980 0.03517 0.03932 0.04594 0.05037 Eigenvalues --- 0.06025 0.06226 0.06799 0.06852 0.07104 Eigenvalues --- 0.07839 0.09303 0.09668 0.12236 0.13871 Eigenvalues --- 0.14204 0.14537 0.16343 0.31703 0.32488 Eigenvalues --- 0.35628 0.37417 0.38732 0.39005 0.39747 Eigenvalues --- 0.39802 0.40314 0.40332 0.40531 0.42747 Eigenvalues --- 0.48919 0.53503 Eigenvectors required to have negative eigenvalues: R6 R9 D12 A15 D33 1 -0.54893 0.40075 0.17399 -0.16657 0.15763 R2 D30 D43 A29 R15 1 0.15267 0.15161 0.14778 -0.14760 -0.14444 RFO step: Lambda0=2.889968706D-05 Lambda=-2.07808213D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03347044 RMS(Int)= 0.00088417 Iteration 2 RMS(Cart)= 0.00083914 RMS(Int)= 0.00042304 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00042304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03234 0.00007 0.00000 0.00073 0.00073 2.03307 R2 2.61930 0.00126 0.00000 0.00422 0.00429 2.62359 R3 2.61650 0.00073 0.00000 0.00893 0.00893 2.62543 R4 2.02812 0.00022 0.00000 0.00181 0.00181 2.02993 R5 2.03106 0.00019 0.00000 0.00209 0.00209 2.03315 R6 3.89078 -0.00171 0.00000 -0.07471 -0.07476 3.81602 R7 2.02650 0.00022 0.00000 0.00415 0.00418 2.03067 R8 2.02891 0.00061 0.00000 0.00367 0.00355 2.03245 R9 3.89030 -0.00016 0.00000 -0.06195 -0.06227 3.82803 R10 4.45756 0.00113 0.00000 0.06234 0.06225 4.51980 R11 4.52701 0.00072 0.00000 0.01659 0.01682 4.54383 R12 4.62677 0.00198 0.00000 0.15394 0.15398 4.78075 R13 2.03202 0.00012 0.00000 0.00083 0.00083 2.03285 R14 2.61911 0.00143 0.00000 0.00484 0.00485 2.62396 R15 2.61522 0.00109 0.00000 0.00909 0.00903 2.62425 R16 2.02801 0.00017 0.00000 0.00195 0.00195 2.02996 R17 2.03117 0.00020 0.00000 0.00193 0.00193 2.03311 R18 2.02308 0.00071 0.00000 0.00670 0.00711 2.03020 R19 2.03090 0.00037 0.00000 0.00211 0.00211 2.03301 A1 2.06749 -0.00002 0.00000 -0.00349 -0.00359 2.06390 A2 2.07051 -0.00020 0.00000 -0.00639 -0.00649 2.06402 A3 2.10423 -0.00003 0.00000 -0.00178 -0.00249 2.10174 A4 2.07173 -0.00036 0.00000 0.00138 0.00081 2.07254 A5 2.09494 0.00011 0.00000 -0.01329 -0.01368 2.08126 A6 1.73623 0.00082 0.00000 0.03234 0.03167 1.76790 A7 2.00210 -0.00040 0.00000 -0.01385 -0.01421 1.98789 A8 1.67717 0.00028 0.00000 0.00998 0.01001 1.68718 A9 1.74636 0.00014 0.00000 0.00852 0.00897 1.75533 A10 2.08622 0.00013 0.00000 -0.00871 -0.00942 2.07680 A11 2.07930 -0.00002 0.00000 -0.00378 -0.00418 2.07513 A12 1.77483 0.00023 0.00000 0.00087 0.00018 1.77501 A13 1.60127 0.00012 0.00000 -0.01378 -0.01350 1.58777 A14 2.00938 -0.00060 0.00000 -0.02238 -0.02381 1.98557 A15 2.11007 0.00045 0.00000 0.03752 0.03698 2.14705 A16 1.72081 0.00033 0.00000 0.03078 0.03079 1.75160 A17 2.07083 -0.00032 0.00000 -0.00642 -0.00651 2.06432 A18 2.06830 -0.00001 0.00000 -0.00340 -0.00361 2.06469 A19 2.10500 0.00009 0.00000 -0.00335 -0.00425 2.10076 A20 1.74208 0.00060 0.00000 0.02690 0.02633 1.76842 A21 1.67401 0.00026 0.00000 0.01163 0.01154 1.68555 A22 1.74855 0.00029 0.00000 0.00807 0.00857 1.75712 A23 2.07113 -0.00029 0.00000 0.00194 0.00145 2.07258 A24 2.09468 0.00007 0.00000 -0.01349 -0.01377 2.08091 A25 2.00034 -0.00037 0.00000 -0.01221 -0.01253 1.98781 A26 1.77776 0.00010 0.00000 0.00684 0.00648 1.78424 A27 1.74495 0.00035 0.00000 0.00999 0.01003 1.75498 A28 1.60799 0.00010 0.00000 -0.00895 -0.00902 1.59896 A29 2.06368 0.00047 0.00000 0.06602 0.06622 2.12990 A30 1.46000 0.00036 0.00000 0.02434 0.02463 1.48463 A31 2.09397 -0.00001 0.00000 -0.01732 -0.01854 2.07543 A32 2.08507 -0.00016 0.00000 -0.00620 -0.00681 2.07825 A33 2.00078 -0.00030 0.00000 -0.01495 -0.01675 1.98404 A34 1.36149 -0.00061 0.00000 -0.07259 -0.07230 1.28919 D1 2.93160 -0.00072 0.00000 -0.03476 -0.03456 2.89703 D2 0.31160 0.00075 0.00000 0.02356 0.02332 0.33492 D3 -1.56499 0.00000 0.00000 -0.00330 -0.00325 -1.56824 D4 -0.51762 -0.00165 0.00000 -0.07850 -0.07842 -0.59605 D5 -3.13762 -0.00018 0.00000 -0.02018 -0.02054 3.12502 D6 1.26898 -0.00093 0.00000 -0.04704 -0.04711 1.22187 D7 -2.86593 0.00042 0.00000 0.01070 0.01039 -2.85554 D8 -0.23067 -0.00083 0.00000 -0.07141 -0.07125 -0.30192 D9 1.63441 -0.00029 0.00000 -0.03512 -0.03552 1.59889 D10 1.19326 -0.00030 0.00000 -0.02166 -0.02111 1.17215 D11 0.58381 0.00132 0.00000 0.05401 0.05376 0.63757 D12 -3.06411 0.00008 0.00000 -0.02810 -0.02788 -3.09200 D13 -1.19903 0.00062 0.00000 0.00818 0.00785 -1.19119 D14 -1.64018 0.00061 0.00000 0.02165 0.02225 -1.61793 D15 -1.05117 0.00096 0.00000 0.05577 0.05583 -0.99534 D16 1.05174 0.00086 0.00000 0.06681 0.06689 1.11864 D17 3.08258 0.00060 0.00000 0.05873 0.05868 3.14127 D18 1.05189 0.00085 0.00000 0.06695 0.06707 1.11896 D19 -3.12838 0.00074 0.00000 0.07799 0.07814 -3.05024 D20 -1.09754 0.00049 0.00000 0.06991 0.06993 -1.02761 D21 3.08491 0.00054 0.00000 0.05687 0.05681 -3.14147 D22 -1.09536 0.00043 0.00000 0.06791 0.06788 -1.02748 D23 0.93548 0.00018 0.00000 0.05983 0.05967 0.99515 D24 0.89115 0.00034 0.00000 0.04190 0.04208 0.93324 D25 3.04107 0.00033 0.00000 0.04125 0.04075 3.08182 D26 3.02540 0.00050 0.00000 0.04861 0.04849 3.07389 D27 -1.10787 0.00049 0.00000 0.04795 0.04716 -1.06071 D28 -1.57950 -0.00013 0.00000 0.00070 0.00055 -1.57895 D29 2.91749 -0.00070 0.00000 -0.02965 -0.02955 2.88793 D30 0.30352 0.00065 0.00000 0.02334 0.02306 0.32658 D31 1.26115 -0.00103 0.00000 -0.04933 -0.04953 1.21162 D32 -0.52505 -0.00161 0.00000 -0.07967 -0.07964 -0.60468 D33 -3.13902 -0.00026 0.00000 -0.02668 -0.02702 3.11715 D34 1.65151 -0.00031 0.00000 -0.04614 -0.04657 1.60494 D35 1.21742 -0.00026 0.00000 -0.03729 -0.03694 1.18047 D36 -2.89081 0.00038 0.00000 0.03017 0.02988 -2.86092 D37 -0.24712 -0.00074 0.00000 -0.06034 -0.06027 -0.30739 D38 -1.18957 0.00065 0.00000 0.00432 0.00402 -1.18556 D39 -1.62366 0.00069 0.00000 0.01318 0.01364 -1.61002 D40 0.55130 0.00134 0.00000 0.08063 0.08047 0.63176 D41 -3.08820 0.00021 0.00000 -0.00988 -0.00969 -3.09789 D42 -0.25440 0.00000 0.00000 -0.02215 -0.02265 -0.27705 D43 -2.19187 -0.00052 0.00000 -0.05020 -0.04962 -2.24149 D44 1.42485 0.00052 0.00000 0.03373 0.03316 1.45800 Item Value Threshold Converged? Maximum Force 0.001985 0.000450 NO RMS Force 0.000648 0.000300 NO Maximum Displacement 0.100848 0.001800 NO RMS Displacement 0.033336 0.001200 NO Predicted change in Energy=-1.182863D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145346 -0.096333 0.465874 2 1 0 0.127673 -0.180462 1.538287 3 6 0 -0.134797 1.139619 -0.101084 4 6 0 0.029654 -1.258170 -0.287088 5 1 0 0.307226 -1.235990 -1.324969 6 1 0 0.207821 -2.205963 0.189051 7 1 0 0.098535 1.297331 -1.137699 8 1 0 -0.053881 2.025822 0.503610 9 6 0 -2.260873 -0.115575 -1.106652 10 1 0 -2.255349 -0.004647 -2.176640 11 6 0 -2.138354 1.026388 -0.326298 12 6 0 -1.972962 -1.364814 -0.572821 13 1 0 -2.224399 -1.561845 0.452924 14 1 0 -2.035609 -2.231476 -1.207141 15 1 0 -2.376434 0.965586 0.719430 16 1 0 -2.344206 1.986971 -0.764941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075853 0.000000 3 C 1.388343 2.121094 0.000000 4 C 1.389317 2.122041 2.410609 0.000000 5 H 2.128882 3.056896 2.708652 1.074586 0.000000 6 H 2.128632 2.435060 3.375571 1.075529 1.800828 7 H 2.125073 3.057061 1.074192 2.694229 2.548791 8 H 2.131820 2.443605 1.075899 3.378874 3.756796 9 C 2.874560 3.564417 2.665873 2.687699 2.810360 10 H 3.571361 4.417056 3.180254 3.219156 2.967884 11 C 2.665206 3.173018 2.019352 3.149762 3.478011 12 C 2.678648 3.205017 3.142223 2.025706 2.404491 13 H 2.786321 2.935724 3.459952 2.391776 3.110661 14 H 3.480572 4.052632 4.025013 2.461531 2.548284 15 H 2.747969 2.873065 2.393422 3.427453 4.028465 16 H 3.471732 4.014077 2.457682 4.049012 4.210843 6 7 8 9 10 6 H 0.000000 7 H 3.747702 0.000000 8 H 4.251522 1.802173 0.000000 9 C 3.484683 2.750286 3.471216 0.000000 10 H 4.063187 2.883629 4.019080 1.075736 0.000000 11 C 4.027184 2.394881 2.456144 1.388540 2.121435 12 C 2.458413 3.420117 4.042028 1.388693 2.121799 13 H 2.529864 4.012604 4.193456 2.127277 3.056212 14 H 2.642534 4.124545 4.997850 2.130230 2.438643 15 H 4.125336 3.111986 2.562212 2.125286 3.056671 16 H 5.000363 2.565451 2.618458 2.131762 2.442812 11 12 13 14 15 11 C 0.000000 12 C 2.409559 0.000000 13 H 2.704356 1.074334 0.000000 14 H 3.376406 1.075821 1.799963 0.000000 15 H 1.074210 2.695082 2.545986 3.748206 0.000000 16 H 1.075873 3.377750 3.753884 4.252772 1.802116 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 -1.406508 -0.056683 0.282277 2 1 0 -1.787649 -0.084805 1.287961 3 6 0 -0.927762 -1.235978 -0.272307 4 6 0 -1.028444 1.172358 -0.243772 5 1 0 -0.901950 1.267270 -1.306657 6 1 0 -1.376828 2.071176 0.233216 7 1 0 -0.759693 -1.277417 -1.332459 8 1 0 -1.220567 -2.176836 0.159676 9 6 0 1.410683 0.044059 -0.280203 10 1 0 1.802397 0.044879 -1.282085 11 6 0 1.015997 -1.167835 0.270779 12 6 0 0.936888 1.240258 0.242382 13 1 0 0.789387 1.321296 1.303452 14 1 0 1.223826 2.165381 -0.225812 15 1 0 0.849643 -1.223832 1.330551 16 1 0 1.376309 -2.084189 -0.162779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5939403 4.0355823 2.4759445 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 231.8386229661 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_chair_ts_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999731 -0.000297 0.000089 -0.023176 Ang= -2.66 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=4724663. 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) = -231.619218319 A.U. after 11 cycles NFock= 11 Conv=0.83D-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 0.001440661 -0.001042541 -0.000343605 2 1 0.000126056 0.000071192 -0.000042984 3 6 -0.000659451 0.000614677 0.000278461 4 6 -0.000159821 0.000569926 0.000676173 5 1 -0.000982704 0.000324588 0.000010577 6 1 0.000213100 -0.000350736 0.000074500 7 1 0.000382922 0.000334890 0.000125631 8 1 -0.000230809 -0.000111902 0.000183518 9 6 -0.000573017 -0.000954374 -0.000336767 10 1 -0.000040491 0.000050244 -0.000012607 11 6 0.000621207 0.000590114 -0.000066776 12 6 -0.000066668 -0.000669074 -0.000085513 13 1 0.000155975 0.000261257 0.000035127 14 1 -0.000027491 -0.000009935 -0.000232507 15 1 -0.000348637 0.000335262 -0.000088952 16 1 0.000149169 -0.000013587 -0.000174276 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440661 RMS 0.000447646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000904508 RMS 0.000237695 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05968 0.00758 0.01186 0.01328 0.01413 Eigenvalues --- 0.01707 0.01904 0.02178 0.02590 0.02727 Eigenvalues --- 0.03050 0.03487 0.03903 0.04567 0.04993 Eigenvalues --- 0.06004 0.06200 0.06593 0.06801 0.07046 Eigenvalues --- 0.07791 0.09263 0.09585 0.12059 0.13598 Eigenvalues --- 0.13976 0.14406 0.16200 0.31452 0.32368 Eigenvalues --- 0.35425 0.37228 0.38716 0.39004 0.39745 Eigenvalues --- 0.39801 0.40312 0.40329 0.40530 0.42681 Eigenvalues --- 0.48898 0.53441 Eigenvectors required to have negative eigenvalues: R6 R9 D12 A15 D33 1 -0.55556 0.39858 0.17037 -0.16306 0.15521 R2 D30 A29 R15 R14 1 0.15368 0.15096 -0.14492 -0.14487 0.14470 RFO step: Lambda0=6.413176698D-06 Lambda=-1.43234114D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01358317 RMS(Int)= 0.00011403 Iteration 2 RMS(Cart)= 0.00011096 RMS(Int)= 0.00003304 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00005 0.00000 0.00002 0.00002 2.03308 R2 2.62359 0.00072 0.00000 0.00080 0.00080 2.62439 R3 2.62543 -0.00021 0.00000 0.00158 0.00159 2.62702 R4 2.02993 0.00001 0.00000 0.00013 0.00013 2.03006 R5 2.03315 -0.00001 0.00000 0.00024 0.00024 2.03339 R6 3.81602 0.00018 0.00000 -0.00217 -0.00215 3.81387 R7 2.03067 0.00008 0.00000 0.00015 0.00017 2.03084 R8 2.03245 0.00029 0.00000 0.00162 0.00163 2.03409 R9 3.82803 0.00034 0.00000 -0.01243 -0.01250 3.81553 R10 4.51980 0.00000 0.00000 0.00159 0.00157 4.52137 R11 4.54383 -0.00053 0.00000 -0.01881 -0.01879 4.52504 R12 4.78075 0.00015 0.00000 0.02804 0.02806 4.80881 R13 2.03285 0.00002 0.00000 0.00025 0.00025 2.03309 R14 2.62396 0.00090 0.00000 0.00046 0.00045 2.62441 R15 2.62425 0.00020 0.00000 0.00280 0.00280 2.62704 R16 2.02996 -0.00003 0.00000 0.00017 0.00017 2.03013 R17 2.03311 0.00003 0.00000 0.00027 0.00027 2.03337 R18 2.03020 0.00008 0.00000 0.00093 0.00096 2.03116 R19 2.03301 0.00015 0.00000 0.00058 0.00058 2.03359 A1 2.06390 0.00009 0.00000 0.00016 0.00016 2.06406 A2 2.06402 -0.00003 0.00000 -0.00082 -0.00081 2.06322 A3 2.10174 -0.00013 0.00000 -0.00103 -0.00106 2.10068 A4 2.07254 -0.00017 0.00000 0.00059 0.00059 2.07313 A5 2.08126 0.00010 0.00000 -0.00315 -0.00313 2.07812 A6 1.76790 0.00019 0.00000 0.00649 0.00639 1.77429 A7 1.98789 -0.00002 0.00000 -0.00072 -0.00073 1.98716 A8 1.68718 -0.00008 0.00000 0.00066 0.00068 1.68786 A9 1.75533 0.00004 0.00000 -0.00139 -0.00134 1.75399 A10 2.07680 -0.00003 0.00000 -0.00167 -0.00164 2.07515 A11 2.07513 -0.00011 0.00000 0.00124 0.00123 2.07636 A12 1.77501 0.00045 0.00000 0.00295 0.00285 1.77786 A13 1.58777 0.00027 0.00000 -0.00436 -0.00440 1.58337 A14 1.98557 0.00022 0.00000 -0.00208 -0.00210 1.98347 A15 2.14705 -0.00045 0.00000 -0.00312 -0.00319 2.14386 A16 1.75160 -0.00008 0.00000 0.00583 0.00583 1.75743 A17 2.06432 -0.00002 0.00000 -0.00115 -0.00114 2.06318 A18 2.06469 -0.00001 0.00000 -0.00140 -0.00138 2.06331 A19 2.10076 -0.00002 0.00000 0.00063 0.00057 2.10133 A20 1.76842 0.00020 0.00000 0.00631 0.00620 1.77462 A21 1.68555 0.00005 0.00000 0.00055 0.00057 1.68612 A22 1.75712 -0.00009 0.00000 -0.00250 -0.00244 1.75467 A23 2.07258 -0.00014 0.00000 0.00174 0.00173 2.07431 A24 2.08091 0.00009 0.00000 -0.00360 -0.00357 2.07734 A25 1.98781 -0.00005 0.00000 -0.00063 -0.00064 1.98717 A26 1.78424 -0.00017 0.00000 -0.00424 -0.00428 1.77996 A27 1.75498 0.00016 0.00000 0.00077 0.00074 1.75572 A28 1.59896 -0.00036 0.00000 -0.01297 -0.01300 1.58596 A29 2.12990 -0.00007 0.00000 0.01116 0.01110 2.14100 A30 1.48463 0.00014 0.00000 0.00538 0.00540 1.49004 A31 2.07543 0.00010 0.00000 -0.00112 -0.00108 2.07435 A32 2.07825 -0.00022 0.00000 -0.00185 -0.00185 2.07641 A33 1.98404 0.00026 0.00000 0.00121 0.00117 1.98521 A34 1.28919 0.00010 0.00000 -0.01308 -0.01311 1.27608 D1 2.89703 -0.00029 0.00000 -0.01688 -0.01685 2.88018 D2 0.33492 -0.00010 0.00000 -0.01057 -0.01057 0.32434 D3 -1.56824 -0.00032 0.00000 -0.01190 -0.01188 -1.58012 D4 -0.59605 -0.00051 0.00000 -0.02236 -0.02236 -0.61841 D5 3.12502 -0.00032 0.00000 -0.01605 -0.01608 3.10894 D6 1.22187 -0.00054 0.00000 -0.01738 -0.01739 1.20448 D7 -2.85554 -0.00035 0.00000 -0.01230 -0.01231 -2.86784 D8 -0.30192 -0.00016 0.00000 -0.01757 -0.01755 -0.31947 D9 1.59889 0.00000 0.00000 -0.00807 -0.00808 1.59081 D10 1.17215 0.00003 0.00000 -0.00447 -0.00442 1.16773 D11 0.63757 -0.00016 0.00000 -0.00701 -0.00699 0.63057 D12 -3.09200 0.00004 0.00000 -0.01228 -0.01224 -3.10424 D13 -1.19119 0.00019 0.00000 -0.00278 -0.00277 -1.19396 D14 -1.61793 0.00022 0.00000 0.00082 0.00089 -1.61704 D15 -0.99534 0.00040 0.00000 0.02118 0.02118 -0.97416 D16 1.11864 0.00032 0.00000 0.02478 0.02478 1.14342 D17 3.14127 0.00026 0.00000 0.02372 0.02373 -3.11819 D18 1.11896 0.00025 0.00000 0.02367 0.02367 1.14263 D19 -3.05024 0.00017 0.00000 0.02727 0.02727 -3.02297 D20 -1.02761 0.00011 0.00000 0.02622 0.02622 -1.00139 D21 -3.14147 0.00021 0.00000 0.02279 0.02280 -3.11867 D22 -1.02748 0.00013 0.00000 0.02640 0.02640 -1.00109 D23 0.99515 0.00007 0.00000 0.02534 0.02534 1.02049 D24 0.93324 0.00031 0.00000 0.01772 0.01772 0.95096 D25 3.08182 0.00007 0.00000 0.01446 0.01445 3.09627 D26 3.07389 0.00032 0.00000 0.02221 0.02222 3.09610 D27 -1.06071 0.00008 0.00000 0.01894 0.01894 -1.04177 D28 -1.57895 -0.00006 0.00000 -0.00442 -0.00441 -1.58337 D29 2.88793 -0.00020 0.00000 -0.00956 -0.00953 2.87840 D30 0.32658 0.00000 0.00000 -0.00474 -0.00475 0.32183 D31 1.21162 -0.00022 0.00000 -0.01078 -0.01080 1.20082 D32 -0.60468 -0.00035 0.00000 -0.01591 -0.01591 -0.62060 D33 3.11715 -0.00015 0.00000 -0.01110 -0.01114 3.10601 D34 1.60494 0.00004 0.00000 -0.01200 -0.01203 1.59291 D35 1.18047 0.00001 0.00000 -0.01033 -0.01029 1.17018 D36 -2.86092 -0.00028 0.00000 -0.00649 -0.00650 -2.86742 D37 -0.30739 0.00005 0.00000 -0.00932 -0.00930 -0.31669 D38 -1.18556 0.00019 0.00000 -0.00569 -0.00569 -1.19125 D39 -1.61002 0.00017 0.00000 -0.00402 -0.00396 -1.61398 D40 0.63176 -0.00012 0.00000 -0.00019 -0.00016 0.63160 D41 -3.09789 0.00020 0.00000 -0.00301 -0.00297 -3.10085 D42 -0.27705 -0.00032 0.00000 -0.01449 -0.01453 -0.29158 D43 -2.24149 0.00017 0.00000 -0.00414 -0.00405 -2.24554 D44 1.45800 0.00001 0.00000 -0.00052 -0.00046 1.45754 Item Value Threshold Converged? Maximum Force 0.000905 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.044940 0.001800 NO RMS Displacement 0.013577 0.001200 NO Predicted change in Energy=-6.932202D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148607 -0.099557 0.465583 2 1 0 0.135192 -0.192108 1.537373 3 6 0 -0.136238 1.140510 -0.090987 4 6 0 0.025613 -1.256314 -0.295554 5 1 0 0.288351 -1.223050 -1.337084 6 1 0 0.218439 -2.208390 0.168117 7 1 0 0.107075 1.312406 -1.123115 8 1 0 -0.063406 2.019405 0.525509 9 6 0 -2.261038 -0.120921 -1.106162 10 1 0 -2.251308 -0.018744 -2.177122 11 6 0 -2.136372 1.027926 -0.335896 12 6 0 -1.972727 -1.367301 -0.562111 13 1 0 -2.222737 -1.554716 0.466315 14 1 0 -2.040485 -2.238486 -1.190205 15 1 0 -2.386317 0.981827 0.707906 16 1 0 -2.333259 1.983954 -0.788722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.388767 2.121580 0.000000 4 C 1.390159 2.122301 2.410977 0.000000 5 H 2.128703 3.057582 2.705449 1.074674 0.000000 6 H 2.130855 2.438686 3.377583 1.076393 1.800393 7 H 2.125871 3.056558 1.074262 2.699966 2.550918 8 H 2.130385 2.440102 1.076024 3.378224 3.755862 9 C 2.877018 3.568651 2.671436 2.678615 2.787005 10 H 3.570716 4.418474 3.188942 3.202538 2.933578 11 C 2.671089 3.187103 2.018216 3.145403 3.456668 12 C 2.676451 3.198787 3.143846 2.019092 2.394549 13 H 2.782222 2.926379 3.453738 2.392606 3.109310 14 H 3.479767 4.044863 4.031384 2.456384 2.544830 15 H 2.766578 2.902439 2.392962 3.440002 4.024589 16 H 3.474760 4.029791 2.454615 4.038171 4.178326 6 7 8 9 10 6 H 0.000000 7 H 3.751758 0.000000 8 H 4.252225 1.801908 0.000000 9 C 3.482689 2.768154 3.474612 0.000000 10 H 4.048993 2.906005 4.030531 1.075867 0.000000 11 C 4.033969 2.394515 2.454025 1.388777 2.121048 12 C 2.458022 3.438188 4.037103 1.390172 2.122375 13 H 2.544711 4.021778 4.176188 2.128360 3.057415 14 H 2.636036 4.150343 4.998214 2.130678 2.438382 15 H 4.153747 3.111098 2.550638 2.126638 3.056593 16 H 5.000246 2.553043 2.623108 2.129902 2.438272 11 12 13 14 15 11 C 0.000000 12 C 2.411445 0.000000 13 H 2.705742 1.074843 0.000000 14 H 3.377645 1.076130 1.801337 0.000000 15 H 1.074300 2.702296 2.553267 3.754043 0.000000 16 H 1.076014 3.378202 3.756263 4.251576 1.801935 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 -1.410436 -0.016087 0.280044 2 1 0 -1.796273 -0.024631 1.284302 3 6 0 -0.962744 -1.213488 -0.262615 4 6 0 -0.989594 1.197316 -0.252016 5 1 0 -0.845140 1.276540 -1.313987 6 1 0 -1.322895 2.111740 0.207725 7 1 0 -0.806498 -1.274066 -1.323725 8 1 0 -1.277629 -2.140180 0.184504 9 6 0 1.411667 0.010636 -0.278754 10 1 0 1.800423 0.009320 -1.281928 11 6 0 0.986021 -1.195657 0.261971 12 6 0 0.965557 1.215679 0.251751 13 1 0 0.817207 1.291636 1.313595 14 1 0 1.279915 2.136085 -0.208780 15 1 0 0.829106 -1.261587 1.322702 16 1 0 1.318962 -2.115255 -0.186689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5917086 4.0391915 2.4754672 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 231.8260309403 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_chair_ts_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.000207 0.000358 0.013339 Ang= 1.53 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=4724649. 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) = -231.619304645 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 0.000264942 -0.000667235 -0.000499352 2 1 0.000180594 0.000054364 -0.000046488 3 6 0.000313915 0.000259172 0.000601375 4 6 0.000128201 -0.000142133 0.000316110 5 1 -0.000325472 0.000276504 0.000188874 6 1 -0.000258961 0.000212330 0.000026669 7 1 -0.000119270 0.000159033 0.000026659 8 1 -0.000049767 -0.000024757 0.000007212 9 6 0.000094275 -0.000786925 0.000177012 10 1 -0.000124246 -0.000026402 0.000040710 11 6 -0.000308108 0.000318169 -0.000456140 12 6 -0.000044382 -0.000010399 -0.000037253 13 1 0.000209542 0.000177642 -0.000340992 14 1 -0.000008469 0.000061618 0.000019055 15 1 0.000028222 0.000117611 -0.000060485 16 1 0.000018985 0.000021407 0.000037034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786925 RMS 0.000255852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398295 RMS 0.000125754 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05963 0.00582 0.01186 0.01329 0.01413 Eigenvalues --- 0.01749 0.01902 0.02187 0.02589 0.02730 Eigenvalues --- 0.03014 0.03483 0.03921 0.04550 0.04990 Eigenvalues --- 0.05999 0.06195 0.06567 0.06793 0.07032 Eigenvalues --- 0.07784 0.09248 0.09455 0.12035 0.13552 Eigenvalues --- 0.13948 0.14401 0.16184 0.31421 0.32280 Eigenvalues --- 0.35404 0.37173 0.38713 0.39003 0.39744 Eigenvalues --- 0.39801 0.40312 0.40328 0.40530 0.42663 Eigenvalues --- 0.48893 0.53414 Eigenvectors required to have negative eigenvalues: R6 R9 D12 A15 D33 1 -0.55747 0.39815 0.16917 -0.16195 0.15482 R2 D30 A29 D43 R14 1 0.15329 0.15089 -0.14527 0.14444 0.14434 RFO step: Lambda0=1.954221854D-11 Lambda=-3.33002566D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00721261 RMS(Int)= 0.00002836 Iteration 2 RMS(Cart)= 0.00003022 RMS(Int)= 0.00001016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00005 0.00000 0.00004 0.00004 2.03312 R2 2.62439 0.00024 0.00000 0.00165 0.00165 2.62604 R3 2.62702 -0.00034 0.00000 -0.00154 -0.00154 2.62548 R4 2.03006 -0.00003 0.00000 -0.00012 -0.00012 2.02994 R5 2.03339 -0.00002 0.00000 0.00010 0.00010 2.03349 R6 3.81387 0.00040 0.00000 0.00061 0.00061 3.81449 R7 2.03084 -0.00012 0.00000 -0.00075 -0.00074 2.03010 R8 2.03409 -0.00021 0.00000 -0.00028 -0.00028 2.03381 R9 3.81553 0.00010 0.00000 -0.00174 -0.00176 3.81377 R10 4.52137 -0.00008 0.00000 0.00108 0.00107 4.52244 R11 4.52504 -0.00018 0.00000 -0.00719 -0.00719 4.51786 R12 4.80881 -0.00010 0.00000 0.00686 0.00686 4.81567 R13 2.03309 -0.00004 0.00000 0.00007 0.00007 2.03316 R14 2.62441 0.00035 0.00000 0.00166 0.00166 2.62606 R15 2.62704 -0.00033 0.00000 -0.00151 -0.00151 2.62553 R16 2.03013 -0.00007 0.00000 -0.00015 -0.00015 2.02998 R17 2.03337 0.00000 0.00000 0.00006 0.00006 2.03343 R18 2.03116 -0.00025 0.00000 -0.00108 -0.00108 2.03008 R19 2.03359 -0.00006 0.00000 -0.00020 -0.00020 2.03339 A1 2.06406 -0.00007 0.00000 -0.00189 -0.00189 2.06218 A2 2.06322 -0.00001 0.00000 0.00001 0.00001 2.06323 A3 2.10068 0.00007 0.00000 0.00269 0.00268 2.10337 A4 2.07313 -0.00002 0.00000 0.00434 0.00435 2.07748 A5 2.07812 0.00011 0.00000 -0.00294 -0.00294 2.07518 A6 1.77429 0.00001 0.00000 0.00282 0.00279 1.77707 A7 1.98716 -0.00004 0.00000 -0.00104 -0.00104 1.98612 A8 1.68786 -0.00020 0.00000 -0.00602 -0.00601 1.68186 A9 1.75399 0.00009 0.00000 0.00241 0.00243 1.75642 A10 2.07515 -0.00016 0.00000 -0.00128 -0.00127 2.07388 A11 2.07636 -0.00008 0.00000 0.00146 0.00147 2.07783 A12 1.77786 0.00015 0.00000 0.00007 0.00005 1.77791 A13 1.58337 0.00009 0.00000 -0.00349 -0.00350 1.57987 A14 1.98347 0.00025 0.00000 0.00207 0.00206 1.98553 A15 2.14386 -0.00015 0.00000 -0.00265 -0.00268 2.14118 A16 1.75743 -0.00005 0.00000 -0.00109 -0.00109 1.75634 A17 2.06318 0.00000 0.00000 -0.00124 -0.00124 2.06195 A18 2.06331 -0.00002 0.00000 -0.00007 -0.00007 2.06324 A19 2.10133 0.00002 0.00000 0.00214 0.00213 2.10346 A20 1.77462 0.00002 0.00000 0.00237 0.00234 1.77696 A21 1.68612 -0.00007 0.00000 -0.00299 -0.00299 1.68313 A22 1.75467 0.00001 0.00000 0.00215 0.00217 1.75684 A23 2.07431 -0.00010 0.00000 0.00186 0.00187 2.07618 A24 2.07734 0.00016 0.00000 -0.00193 -0.00193 2.07540 A25 1.98717 -0.00004 0.00000 -0.00083 -0.00084 1.98633 A26 1.77996 0.00002 0.00000 -0.00249 -0.00250 1.77746 A27 1.75572 0.00000 0.00000 0.00031 0.00031 1.75603 A28 1.58596 -0.00010 0.00000 -0.00655 -0.00656 1.57940 A29 2.14100 0.00000 0.00000 0.00355 0.00353 2.14453 A30 1.49004 0.00009 0.00000 0.00348 0.00349 1.49352 A31 2.07435 -0.00004 0.00000 -0.00173 -0.00172 2.07264 A32 2.07641 -0.00005 0.00000 0.00088 0.00088 2.07729 A33 1.98521 0.00010 0.00000 0.00110 0.00109 1.98630 A34 1.27608 0.00000 0.00000 -0.00477 -0.00479 1.27129 D1 2.88018 0.00003 0.00000 -0.00763 -0.00763 2.87256 D2 0.32434 -0.00005 0.00000 -0.00795 -0.00796 0.31639 D3 -1.58012 -0.00021 0.00000 -0.01153 -0.01153 -1.59165 D4 -0.61841 -0.00001 0.00000 -0.00510 -0.00510 -0.62351 D5 3.10894 -0.00009 0.00000 -0.00542 -0.00543 3.10351 D6 1.20448 -0.00025 0.00000 -0.00900 -0.00901 1.19547 D7 -2.86784 -0.00007 0.00000 -0.00269 -0.00269 -2.87053 D8 -0.31947 0.00003 0.00000 0.00208 0.00208 -0.31738 D9 1.59081 0.00004 0.00000 0.00141 0.00140 1.59221 D10 1.16773 0.00012 0.00000 0.00368 0.00368 1.17141 D11 0.63057 -0.00002 0.00000 -0.00484 -0.00483 0.62574 D12 -3.10424 0.00008 0.00000 -0.00007 -0.00006 -3.10430 D13 -1.19396 0.00009 0.00000 -0.00074 -0.00074 -1.19470 D14 -1.61704 0.00017 0.00000 0.00152 0.00154 -1.61550 D15 -0.97416 0.00030 0.00000 0.01379 0.01380 -0.96037 D16 1.14342 0.00017 0.00000 0.01544 0.01544 1.15886 D17 -3.11819 0.00011 0.00000 0.01426 0.01426 -3.10393 D18 1.14263 0.00021 0.00000 0.01722 0.01722 1.15985 D19 -3.02297 0.00009 0.00000 0.01887 0.01887 -3.00410 D20 -1.00139 0.00003 0.00000 0.01769 0.01768 -0.98371 D21 -3.11867 0.00014 0.00000 0.01509 0.01509 -3.10358 D22 -1.00109 0.00002 0.00000 0.01674 0.01674 -0.98435 D23 1.02049 -0.00004 0.00000 0.01556 0.01555 1.03605 D24 0.95096 0.00012 0.00000 0.00752 0.00752 0.95848 D25 3.09627 0.00007 0.00000 0.00769 0.00768 3.10396 D26 3.09610 0.00007 0.00000 0.00872 0.00872 3.10482 D27 -1.04177 0.00002 0.00000 0.00889 0.00889 -1.03288 D28 -1.58337 -0.00010 0.00000 -0.00739 -0.00739 -1.59076 D29 2.87840 0.00001 0.00000 -0.00595 -0.00594 2.87246 D30 0.32183 -0.00001 0.00000 -0.00401 -0.00402 0.31781 D31 1.20082 -0.00010 0.00000 -0.00485 -0.00486 1.19596 D32 -0.62060 0.00000 0.00000 -0.00340 -0.00341 -0.62401 D33 3.10601 -0.00001 0.00000 -0.00147 -0.00149 3.10452 D34 1.59291 0.00002 0.00000 -0.00146 -0.00147 1.59144 D35 1.17018 0.00008 0.00000 -0.00024 -0.00024 1.16994 D36 -2.86742 -0.00001 0.00000 -0.00137 -0.00137 -2.86879 D37 -0.31669 0.00003 0.00000 -0.00056 -0.00055 -0.31725 D38 -1.19125 0.00002 0.00000 -0.00376 -0.00377 -1.19502 D39 -1.61398 0.00008 0.00000 -0.00255 -0.00254 -1.61652 D40 0.63160 -0.00001 0.00000 -0.00367 -0.00367 0.62793 D41 -3.10085 0.00003 0.00000 -0.00287 -0.00285 -3.10371 D42 -0.29158 -0.00018 0.00000 -0.00864 -0.00865 -0.30023 D43 -2.24554 0.00000 0.00000 -0.00051 -0.00049 -2.24603 D44 1.45754 0.00001 0.00000 -0.00127 -0.00126 1.45628 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.027091 0.001800 NO RMS Displacement 0.007212 0.001200 NO Predicted change in Energy=-1.671540D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150213 -0.102410 0.464402 2 1 0 0.142411 -0.198146 1.535988 3 6 0 -0.136489 1.141452 -0.084880 4 6 0 0.025415 -1.256440 -0.299087 5 1 0 0.280634 -1.217691 -1.341892 6 1 0 0.220002 -2.210283 0.159854 7 1 0 0.105860 1.324700 -1.115215 8 1 0 -0.065305 2.014719 0.539845 9 6 0 -2.259623 -0.124630 -1.106350 10 1 0 -2.251030 -0.026765 -2.177759 11 6 0 -2.135460 1.029138 -0.341799 12 6 0 -1.972916 -1.368627 -0.558057 13 1 0 -2.221341 -1.549325 0.471358 14 1 0 -2.043166 -2.242677 -1.181696 15 1 0 -2.389016 0.991557 0.701389 16 1 0 -2.330798 1.981871 -0.802255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075882 0.000000 3 C 1.389641 2.121208 0.000000 4 C 1.389343 2.121597 2.412879 0.000000 5 H 2.126866 3.056267 2.705481 1.074282 0.000000 6 H 2.130903 2.438946 3.379513 1.076246 1.801155 7 H 2.129272 3.057658 1.074198 2.708287 2.558452 8 H 2.129407 2.435614 1.076078 3.378242 3.756205 9 C 2.876641 3.571712 2.674708 2.674709 2.775459 10 H 3.571092 4.421521 3.196272 3.197454 2.919983 11 C 2.674820 3.197031 2.018541 3.145643 3.447599 12 C 2.675146 3.198384 3.145927 2.018162 2.390747 13 H 2.778107 2.923431 3.449100 2.393173 3.107690 14 H 3.478692 4.042606 4.036181 2.455747 2.544860 15 H 2.774997 2.918917 2.390516 3.447306 4.022786 16 H 3.479089 4.041858 2.456811 4.036282 4.165091 6 7 8 9 10 6 H 0.000000 7 H 3.759645 0.000000 8 H 4.251638 1.801290 0.000000 9 C 3.478758 2.774193 3.478765 0.000000 10 H 4.042051 2.917257 4.041092 1.075903 0.000000 11 C 4.036546 2.389361 2.456463 1.389653 2.121093 12 C 2.456149 3.447571 4.036261 1.389372 2.121644 13 H 2.548343 4.024065 4.166004 2.126120 3.055633 14 H 2.631109 4.165203 5.000106 2.130412 2.438363 15 H 4.165575 3.104101 2.544129 2.128506 3.057043 16 H 5.000638 2.543054 2.633396 2.129527 2.435773 11 12 13 14 15 11 C 0.000000 12 C 2.412979 0.000000 13 H 2.705009 1.074273 0.000000 14 H 3.379160 1.076022 1.801408 0.000000 15 H 1.074218 2.707363 2.556778 3.758443 0.000000 16 H 1.076047 3.378394 3.755451 4.251295 1.801404 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 -1.411443 0.001846 0.277562 2 1 0 -1.803257 0.001376 1.279562 3 6 0 -0.977566 -1.205086 -0.257385 4 6 0 -0.974383 1.207791 -0.256245 5 1 0 -0.820864 1.279282 -1.317095 6 1 0 -1.297839 2.128235 0.198138 7 1 0 -0.821190 -1.279170 -1.317555 8 1 0 -1.304376 -2.123398 0.198511 9 6 0 1.411100 -0.001788 -0.277687 10 1 0 1.802048 -0.003395 -1.280046 11 6 0 0.974237 -1.207610 0.257364 12 6 0 0.977593 1.205366 0.256360 13 1 0 0.827113 1.276582 1.317655 14 1 0 1.303154 2.124424 -0.198795 15 1 0 0.818998 -1.280183 1.317825 16 1 0 1.298991 -2.126869 -0.198019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5888583 4.0400660 2.4735729 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 231.8034961244 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_chair_ts_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000095 0.000339 0.005458 Ang= 0.63 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) = -231.619317969 A.U. after 10 cycles NFock= 10 Conv=0.95D-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 0.000240156 0.000315917 -0.000154852 2 1 0.000049044 -0.000015122 -0.000041198 3 6 0.000060663 -0.000157865 0.000415362 4 6 0.000044551 -0.000161350 -0.000048573 5 1 -0.000016457 -0.000010478 -0.000006945 6 1 -0.000081202 0.000204877 0.000039145 7 1 0.000258655 -0.000206498 0.000042886 8 1 -0.000085435 0.000046161 -0.000088128 9 6 -0.000229244 0.000326245 0.000029076 10 1 -0.000031476 -0.000042084 0.000028072 11 6 -0.000236763 -0.000276181 -0.000355190 12 6 -0.000225070 0.000125839 0.000059588 13 1 0.000225965 -0.000124618 0.000061391 14 1 0.000032673 0.000039940 -0.000027562 15 1 -0.000126166 -0.000121534 -0.000037097 16 1 0.000120106 0.000056750 0.000084027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415362 RMS 0.000159353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368443 RMS 0.000095200 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05985 0.00439 0.01185 0.01339 0.01394 Eigenvalues --- 0.01709 0.01941 0.02167 0.02590 0.02730 Eigenvalues --- 0.02954 0.03481 0.04090 0.04577 0.05035 Eigenvalues --- 0.05994 0.06192 0.06566 0.06792 0.07023 Eigenvalues --- 0.07783 0.09216 0.09320 0.12022 0.13584 Eigenvalues --- 0.13967 0.14407 0.16184 0.31412 0.32273 Eigenvalues --- 0.35398 0.37148 0.38711 0.39003 0.39743 Eigenvalues --- 0.39801 0.40311 0.40328 0.40530 0.42654 Eigenvalues --- 0.48893 0.53407 Eigenvectors required to have negative eigenvalues: R6 R9 D12 A15 D33 1 -0.55662 0.39921 0.17034 -0.16043 0.15744 R2 D30 A29 D43 R14 1 0.15340 0.15332 -0.14828 0.14511 0.14462 RFO step: Lambda0=5.009361730D-07 Lambda=-1.32995177D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00384179 RMS(Int)= 0.00001179 Iteration 2 RMS(Cart)= 0.00000995 RMS(Int)= 0.00000433 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 -0.00004 0.00000 -0.00009 -0.00009 2.03303 R2 2.62604 -0.00037 0.00000 -0.00098 -0.00098 2.62506 R3 2.62548 0.00000 0.00000 0.00008 0.00008 2.62556 R4 2.02994 -0.00002 0.00000 0.00012 0.00012 2.03006 R5 2.03349 -0.00002 0.00000 -0.00019 -0.00019 2.03330 R6 3.81449 0.00033 0.00000 0.00016 0.00017 3.81466 R7 2.03010 -0.00002 0.00000 0.00023 0.00023 2.03033 R8 2.03381 -0.00015 0.00000 -0.00047 -0.00046 2.03335 R9 3.81377 0.00015 0.00000 0.00267 0.00266 3.81644 R10 4.52244 0.00002 0.00000 -0.00145 -0.00145 4.52099 R11 4.51786 0.00006 0.00000 0.00053 0.00053 4.51838 R12 4.81567 -0.00008 0.00000 -0.00022 -0.00022 4.81545 R13 2.03316 -0.00003 0.00000 -0.00011 -0.00011 2.03305 R14 2.62606 -0.00035 0.00000 -0.00099 -0.00099 2.62507 R15 2.62553 0.00004 0.00000 0.00023 0.00023 2.62577 R16 2.02998 0.00000 0.00000 0.00011 0.00011 2.03008 R17 2.03343 -0.00001 0.00000 -0.00008 -0.00008 2.03335 R18 2.03008 0.00005 0.00000 0.00037 0.00037 2.03045 R19 2.03339 -0.00002 0.00000 0.00005 0.00005 2.03344 A1 2.06218 0.00007 0.00000 0.00141 0.00141 2.06359 A2 2.06323 -0.00005 0.00000 -0.00054 -0.00053 2.06270 A3 2.10337 -0.00004 0.00000 -0.00130 -0.00130 2.10206 A4 2.07748 -0.00017 0.00000 -0.00497 -0.00499 2.07249 A5 2.07518 0.00006 0.00000 0.00162 0.00162 2.07680 A6 1.77707 0.00009 0.00000 0.00249 0.00249 1.77956 A7 1.98612 0.00004 0.00000 0.00054 0.00054 1.98666 A8 1.68186 0.00007 0.00000 0.00466 0.00468 1.68653 A9 1.75642 -0.00003 0.00000 -0.00222 -0.00222 1.75420 A10 2.07388 0.00004 0.00000 0.00114 0.00114 2.07502 A11 2.07783 -0.00009 0.00000 -0.00075 -0.00075 2.07708 A12 1.77791 0.00000 0.00000 -0.00046 -0.00047 1.77744 A13 1.57987 0.00000 0.00000 -0.00218 -0.00218 1.57769 A14 1.98553 0.00006 0.00000 0.00066 0.00066 1.98619 A15 2.14118 -0.00003 0.00000 -0.00055 -0.00055 2.14062 A16 1.75634 0.00003 0.00000 -0.00020 -0.00020 1.75614 A17 2.06195 0.00011 0.00000 0.00137 0.00137 2.06332 A18 2.06324 -0.00004 0.00000 -0.00088 -0.00087 2.06237 A19 2.10346 -0.00009 0.00000 -0.00087 -0.00088 2.10258 A20 1.77696 0.00008 0.00000 0.00231 0.00230 1.77926 A21 1.68313 -0.00001 0.00000 0.00153 0.00154 1.68467 A22 1.75684 -0.00005 0.00000 -0.00230 -0.00230 1.75454 A23 2.07618 -0.00007 0.00000 -0.00219 -0.00220 2.07399 A24 2.07540 0.00003 0.00000 0.00120 0.00121 2.07661 A25 1.98633 0.00002 0.00000 0.00004 0.00004 1.98637 A26 1.77746 0.00004 0.00000 -0.00110 -0.00110 1.77636 A27 1.75603 -0.00003 0.00000 -0.00062 -0.00062 1.75541 A28 1.57940 0.00001 0.00000 -0.00316 -0.00316 1.57624 A29 2.14453 -0.00010 0.00000 -0.00208 -0.00208 2.14245 A30 1.49352 -0.00002 0.00000 0.00094 0.00094 1.49446 A31 2.07264 0.00014 0.00000 0.00294 0.00294 2.07558 A32 2.07729 -0.00008 0.00000 -0.00042 -0.00043 2.07686 A33 1.98630 -0.00002 0.00000 -0.00021 -0.00021 1.98608 A34 1.27129 0.00008 0.00000 0.00098 0.00097 1.27227 D1 2.87256 -0.00015 0.00000 -0.00759 -0.00758 2.86498 D2 0.31639 -0.00003 0.00000 -0.00260 -0.00260 0.31379 D3 -1.59165 -0.00007 0.00000 -0.00222 -0.00222 -1.59387 D4 -0.62351 -0.00022 0.00000 -0.00903 -0.00902 -0.63253 D5 3.10351 -0.00009 0.00000 -0.00404 -0.00404 3.09947 D6 1.19547 -0.00014 0.00000 -0.00366 -0.00366 1.19181 D7 -2.87053 -0.00006 0.00000 -0.00360 -0.00360 -2.87413 D8 -0.31738 -0.00003 0.00000 -0.00146 -0.00145 -0.31884 D9 1.59221 -0.00003 0.00000 -0.00232 -0.00232 1.58989 D10 1.17141 -0.00005 0.00000 -0.00189 -0.00188 1.16953 D11 0.62574 -0.00002 0.00000 -0.00254 -0.00254 0.62320 D12 -3.10430 0.00002 0.00000 -0.00040 -0.00040 -3.10469 D13 -1.19470 0.00001 0.00000 -0.00127 -0.00126 -1.19597 D14 -1.61550 -0.00001 0.00000 -0.00083 -0.00083 -1.61633 D15 -0.96037 0.00005 0.00000 0.00494 0.00494 -0.95543 D16 1.15886 -0.00001 0.00000 0.00371 0.00371 1.16257 D17 -3.10393 0.00000 0.00000 0.00366 0.00366 -3.10027 D18 1.15985 -0.00009 0.00000 0.00180 0.00181 1.16166 D19 -3.00410 -0.00014 0.00000 0.00057 0.00058 -3.00353 D20 -0.98371 -0.00014 0.00000 0.00052 0.00053 -0.98318 D21 -3.10358 -0.00004 0.00000 0.00311 0.00312 -3.10046 D22 -0.98435 -0.00009 0.00000 0.00188 0.00188 -0.98247 D23 1.03605 -0.00009 0.00000 0.00183 0.00183 1.03788 D24 0.95848 0.00011 0.00000 0.00602 0.00602 0.96450 D25 3.10396 0.00003 0.00000 0.00493 0.00493 3.10889 D26 3.10482 0.00003 0.00000 0.00496 0.00497 3.10979 D27 -1.03288 -0.00006 0.00000 0.00388 0.00388 -1.02901 D28 -1.59076 -0.00007 0.00000 -0.00199 -0.00199 -1.59275 D29 2.87246 -0.00009 0.00000 -0.00448 -0.00448 2.86799 D30 0.31781 -0.00006 0.00000 -0.00276 -0.00276 0.31505 D31 1.19596 -0.00014 0.00000 -0.00333 -0.00333 1.19263 D32 -0.62401 -0.00016 0.00000 -0.00582 -0.00582 -0.62982 D33 3.10452 -0.00013 0.00000 -0.00410 -0.00410 3.10043 D34 1.59144 -0.00005 0.00000 -0.00225 -0.00225 1.58919 D35 1.16994 -0.00003 0.00000 -0.00126 -0.00125 1.16868 D36 -2.86879 -0.00008 0.00000 -0.00472 -0.00472 -2.87352 D37 -0.31725 -0.00001 0.00000 -0.00059 -0.00059 -0.31784 D38 -1.19502 -0.00001 0.00000 -0.00136 -0.00136 -1.19638 D39 -1.61652 0.00001 0.00000 -0.00037 -0.00036 -1.61688 D40 0.62793 -0.00004 0.00000 -0.00383 -0.00383 0.62410 D41 -3.10371 0.00003 0.00000 0.00030 0.00030 -3.10341 D42 -0.30023 0.00008 0.00000 -0.00237 -0.00236 -0.30259 D43 -2.24603 0.00003 0.00000 0.00131 0.00132 -2.24471 D44 1.45628 -0.00002 0.00000 -0.00247 -0.00246 1.45382 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.013730 0.001800 NO RMS Displacement 0.003842 0.001200 NO Predicted change in Energy=-6.405006D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151333 -0.102791 0.464818 2 1 0 0.144213 -0.201940 1.536050 3 6 0 -0.137182 1.141175 -0.081957 4 6 0 0.025927 -1.254815 -0.301675 5 1 0 0.276973 -1.213647 -1.345528 6 1 0 0.222212 -2.209203 0.154826 7 1 0 0.113126 1.324039 -1.110522 8 1 0 -0.070007 2.014066 0.543564 9 6 0 -2.261166 -0.125201 -1.106740 10 1 0 -2.252467 -0.030867 -2.178405 11 6 0 -2.135520 1.029414 -0.344670 12 6 0 -1.974444 -1.367984 -0.555397 13 1 0 -2.217643 -1.547661 0.475648 14 1 0 -2.045480 -2.243366 -1.177120 15 1 0 -2.393787 0.992947 0.697459 16 1 0 -2.326695 1.982275 -0.806507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075834 0.000000 3 C 1.389120 2.121577 0.000000 4 C 1.389388 2.121266 2.411566 0.000000 5 H 2.127708 3.056905 2.704316 1.074406 0.000000 6 H 2.130280 2.437821 3.377909 1.076001 1.801442 7 H 2.125794 3.055147 1.074262 2.704131 2.553805 8 H 2.129853 2.437540 1.075977 3.377752 3.755954 9 C 2.879314 3.574364 2.676789 2.674874 2.771982 10 H 3.573521 4.423858 3.200502 3.195504 2.913883 11 C 2.677098 3.201644 2.018630 3.145060 3.442842 12 C 2.675907 3.197267 3.145721 2.019571 2.391026 13 H 2.774854 2.917838 3.445154 2.392404 3.106663 14 H 3.479082 4.040231 4.036844 2.456494 2.546070 15 H 2.780719 2.927872 2.392014 3.450467 4.021917 16 H 3.479136 4.045214 2.454871 4.033415 4.157348 6 7 8 9 10 6 H 0.000000 7 H 3.754571 0.000000 8 H 4.251177 1.801575 0.000000 9 C 3.478761 2.781650 3.478670 0.000000 10 H 4.038954 2.927828 4.044007 1.075844 0.000000 11 C 4.036959 2.393688 2.454555 1.389127 2.121428 12 C 2.457105 3.451536 4.033963 1.389496 2.121164 13 H 2.548227 4.024311 4.159669 2.128201 3.057102 14 H 2.630147 4.170180 4.998897 2.130281 2.437329 15 H 4.170333 3.108542 2.542896 2.126730 3.055939 16 H 4.998958 2.545276 2.629894 2.129763 2.437284 11 12 13 14 15 11 C 0.000000 12 C 2.412026 0.000000 13 H 2.705731 1.074468 0.000000 14 H 3.378191 1.076048 1.801468 0.000000 15 H 1.074274 2.705456 2.556349 3.756207 0.000000 16 H 1.076004 3.378072 3.757161 4.251174 1.801439 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 -1.412799 0.005462 0.277628 2 1 0 -1.804899 0.009290 1.279457 3 6 0 -0.980842 -1.202843 -0.254411 4 6 0 -0.971571 1.208700 -0.258967 5 1 0 -0.813824 1.277274 -1.319515 6 1 0 -1.293638 2.130708 0.192643 7 1 0 -0.832756 -1.276459 -1.315867 8 1 0 -1.306155 -2.120436 0.203761 9 6 0 1.412449 -0.004169 -0.277645 10 1 0 1.803405 -0.003063 -1.279938 11 6 0 0.972573 -1.209576 0.254501 12 6 0 0.980399 1.202433 0.259145 13 1 0 0.824694 1.273165 1.319916 14 1 0 1.307946 2.121895 -0.193825 15 1 0 0.822010 -1.283178 1.315622 16 1 0 1.291959 -2.129237 -0.203759 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5922431 4.0356177 2.4728960 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 231.7932257190 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_chair_ts_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.000024 0.001071 Ang= -0.12 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) = -231.619317908 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 -0.000179855 -0.000491461 0.000051531 2 1 -0.000025941 -0.000003564 0.000007813 3 6 0.000147265 0.000278700 -0.000042223 4 6 0.000289023 -0.000009880 0.000054535 5 1 0.000076635 0.000025338 0.000147908 6 1 -0.000076283 -0.000021157 0.000011641 7 1 -0.000344032 0.000143597 -0.000097310 8 1 0.000120499 0.000045030 -0.000024926 9 6 0.000126320 -0.000525512 0.000025216 10 1 -0.000022321 0.000020437 0.000001771 11 6 0.000006505 0.000299435 0.000047644 12 6 -0.000218346 0.000061291 -0.000094329 13 1 -0.000002301 0.000109823 -0.000167796 14 1 0.000037386 0.000020633 0.000004800 15 1 0.000147465 0.000036082 0.000044883 16 1 -0.000082020 0.000011208 0.000028843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525512 RMS 0.000157205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463481 RMS 0.000093369 Search for a saddle point. Step number 9 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 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06091 -0.00064 0.01173 0.01328 0.01379 Eigenvalues --- 0.01696 0.02034 0.02144 0.02593 0.02739 Eigenvalues --- 0.03051 0.03488 0.04281 0.04724 0.05969 Eigenvalues --- 0.06030 0.06201 0.06651 0.06880 0.07055 Eigenvalues --- 0.07799 0.09156 0.09331 0.12013 0.13724 Eigenvalues --- 0.13958 0.14425 0.16186 0.31421 0.32822 Eigenvalues --- 0.35405 0.37138 0.38714 0.39002 0.39742 Eigenvalues --- 0.39801 0.40311 0.40328 0.40533 0.42678 Eigenvalues --- 0.48892 0.53518 Eigenvectors required to have negative eigenvalues: R6 R9 D12 A15 R2 1 -0.55724 0.39563 0.16389 -0.15737 0.15454 A29 R14 R15 D7 D30 1 -0.14627 0.14514 -0.14433 -0.14402 0.14316 RFO step: Lambda0=4.647190182D-07 Lambda=-6.40112600D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09258789 RMS(Int)= 0.00558667 Iteration 2 RMS(Cart)= 0.00562236 RMS(Int)= 0.00174474 Iteration 3 RMS(Cart)= 0.00001634 RMS(Int)= 0.00174465 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00174465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03303 0.00001 0.00000 -0.00097 -0.00097 2.03206 R2 2.62506 0.00046 0.00000 -0.01195 -0.01169 2.61337 R3 2.62556 -0.00011 0.00000 0.00684 0.00708 2.63264 R4 2.03006 0.00004 0.00000 -0.00183 -0.00183 2.02824 R5 2.03330 0.00003 0.00000 -0.00246 -0.00246 2.03085 R6 3.81466 -0.00006 0.00000 -0.01465 -0.01397 3.80068 R7 2.03033 -0.00010 0.00000 0.00191 0.00299 2.03332 R8 2.03335 -0.00001 0.00000 -0.00003 0.00097 2.03432 R9 3.81644 0.00005 0.00000 0.02078 0.01656 3.83300 R10 4.52099 -0.00003 0.00000 -0.01463 -0.01557 4.50541 R11 4.51838 0.00003 0.00000 -0.01961 -0.01881 4.49957 R12 4.81545 0.00001 0.00000 -0.13159 -0.12969 4.68576 R13 2.03305 0.00000 0.00000 -0.00021 -0.00021 2.03284 R14 2.62507 0.00036 0.00000 -0.01103 -0.01127 2.61380 R15 2.62577 -0.00020 0.00000 0.00759 0.00728 2.63305 R16 2.03008 0.00001 0.00000 -0.00107 -0.00107 2.02902 R17 2.03335 0.00001 0.00000 -0.00128 -0.00128 2.03207 R18 2.03045 -0.00014 0.00000 0.00666 0.00728 2.03773 R19 2.03344 -0.00002 0.00000 0.00131 0.00131 2.03474 A1 2.06359 -0.00009 0.00000 0.01791 0.01832 2.08190 A2 2.06270 0.00002 0.00000 0.00531 0.00602 2.06872 A3 2.10206 0.00008 0.00000 -0.02469 -0.02632 2.07574 A4 2.07249 0.00016 0.00000 -0.04157 -0.04039 2.03210 A5 2.07680 0.00001 0.00000 0.02495 0.02562 2.10242 A6 1.77956 -0.00011 0.00000 -0.02636 -0.03203 1.74754 A7 1.98666 -0.00006 0.00000 0.01387 0.01329 1.99995 A8 1.68653 -0.00015 0.00000 0.04457 0.04565 1.73218 A9 1.75420 0.00007 0.00000 -0.01189 -0.00902 1.74518 A10 2.07502 -0.00005 0.00000 0.01404 0.01401 2.08903 A11 2.07708 0.00004 0.00000 -0.01510 -0.01365 2.06343 A12 1.77744 -0.00001 0.00000 0.02654 0.02215 1.79958 A13 1.57769 0.00000 0.00000 0.07702 0.07482 1.65251 A14 1.98619 0.00001 0.00000 0.00199 0.00182 1.98802 A15 2.14062 0.00000 0.00000 -0.02894 -0.03220 2.10842 A16 1.75614 -0.00001 0.00000 -0.00623 -0.00636 1.74978 A17 2.06332 -0.00008 0.00000 0.01028 0.01138 2.07471 A18 2.06237 0.00005 0.00000 0.00109 0.00192 2.06429 A19 2.10258 0.00004 0.00000 -0.00945 -0.01195 2.09063 A20 1.77926 -0.00003 0.00000 -0.03400 -0.03928 1.73997 A21 1.68467 -0.00004 0.00000 0.02050 0.02076 1.70543 A22 1.75454 0.00001 0.00000 0.00774 0.01092 1.76547 A23 2.07399 0.00001 0.00000 -0.01863 -0.01782 2.05616 A24 2.07661 0.00004 0.00000 0.01545 0.01627 2.09288 A25 1.98637 -0.00002 0.00000 0.00733 0.00667 1.99305 A26 1.77636 0.00005 0.00000 0.02377 0.02120 1.79756 A27 1.75541 -0.00001 0.00000 0.01718 0.01628 1.77168 A28 1.57624 0.00007 0.00000 0.07560 0.07452 1.65076 A29 2.14245 -0.00003 0.00000 -0.02813 -0.03235 2.11010 A30 1.49446 0.00001 0.00000 -0.04006 -0.03812 1.45635 A31 2.07558 -0.00010 0.00000 0.01228 0.01338 2.08896 A32 2.07686 0.00004 0.00000 -0.01993 -0.01947 2.05738 A33 1.98608 0.00004 0.00000 -0.00351 -0.00402 1.98206 A34 1.27227 0.00001 0.00000 0.06318 0.06054 1.33281 D1 2.86498 0.00022 0.00000 0.06492 0.06608 2.93106 D2 0.31379 0.00005 0.00000 0.06538 0.06484 0.37863 D3 -1.59387 0.00003 0.00000 0.08685 0.08703 -1.50684 D4 -0.63253 0.00027 0.00000 0.06159 0.06128 -0.57125 D5 3.09947 0.00009 0.00000 0.06205 0.06004 -3.12367 D6 1.19181 0.00008 0.00000 0.08351 0.08223 1.27404 D7 -2.87413 0.00006 0.00000 0.04063 0.03987 -2.83426 D8 -0.31884 0.00007 0.00000 0.04299 0.04443 -0.27441 D9 1.58989 0.00006 0.00000 0.04666 0.04541 1.63530 D10 1.16953 0.00009 0.00000 0.01528 0.01647 1.18601 D11 0.62320 0.00004 0.00000 0.04145 0.04211 0.66531 D12 -3.10469 0.00005 0.00000 0.04381 0.04667 -3.05803 D13 -1.19597 0.00004 0.00000 0.04748 0.04765 -1.14832 D14 -1.61633 0.00007 0.00000 0.01610 0.01871 -1.59761 D15 -0.95543 0.00001 0.00000 -0.16723 -0.16671 -1.12214 D16 1.16257 0.00001 0.00000 -0.18932 -0.18945 0.97312 D17 -3.10027 -0.00002 0.00000 -0.17466 -0.17422 3.00869 D18 1.16166 0.00010 0.00000 -0.20390 -0.20414 0.95753 D19 -3.00353 0.00010 0.00000 -0.22600 -0.22687 3.05278 D20 -0.98318 0.00007 0.00000 -0.21134 -0.21165 -1.19483 D21 -3.10046 0.00002 0.00000 -0.18039 -0.18006 3.00266 D22 -0.98247 0.00001 0.00000 -0.20248 -0.20280 -1.18526 D23 1.03788 -0.00002 0.00000 -0.18783 -0.18757 0.85031 D24 0.96450 -0.00008 0.00000 -0.12482 -0.12419 0.84031 D25 3.10889 -0.00003 0.00000 -0.13156 -0.13123 2.97766 D26 3.10979 -0.00004 0.00000 -0.13396 -0.13345 2.97633 D27 -1.02901 0.00001 0.00000 -0.14069 -0.14049 -1.16950 D28 -1.59275 0.00004 0.00000 0.06672 0.06586 -1.52689 D29 2.86799 0.00010 0.00000 0.07007 0.07099 2.93897 D30 0.31505 0.00005 0.00000 0.06013 0.05953 0.37458 D31 1.19263 0.00009 0.00000 0.07304 0.07056 1.26319 D32 -0.62982 0.00015 0.00000 0.07639 0.07569 -0.55413 D33 3.10043 0.00010 0.00000 0.06645 0.06423 -3.11852 D34 1.58919 0.00006 0.00000 0.06349 0.06155 1.65074 D35 1.16868 0.00008 0.00000 0.03217 0.03317 1.20185 D36 -2.87352 0.00006 0.00000 0.05678 0.05582 -2.81769 D37 -0.31784 0.00003 0.00000 0.03517 0.03622 -0.28161 D38 -1.19638 0.00003 0.00000 0.05534 0.05496 -1.14142 D39 -1.61688 0.00006 0.00000 0.02402 0.02658 -1.59030 D40 0.62410 0.00003 0.00000 0.04863 0.04923 0.67334 D41 -3.10341 0.00000 0.00000 0.02701 0.02964 -3.07377 D42 -0.30259 -0.00005 0.00000 0.11313 0.11406 -0.18853 D43 -2.24471 -0.00004 0.00000 0.01552 0.02043 -2.22428 D44 1.45382 -0.00002 0.00000 0.04171 0.04453 1.49835 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.329772 0.001800 NO RMS Displacement 0.093440 0.001200 NO Predicted change in Energy=-2.219556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144207 -0.063455 0.480327 2 1 0 0.117771 -0.106616 1.554456 3 6 0 -0.134569 1.132491 -0.155684 4 6 0 0.024096 -1.251972 -0.236487 5 1 0 0.325745 -1.284595 -1.268810 6 1 0 0.167204 -2.180361 0.289348 7 1 0 0.096550 1.182033 -1.202629 8 1 0 -0.034070 2.064949 0.369056 9 6 0 -2.257972 -0.085013 -1.106381 10 1 0 -2.252002 0.068705 -2.171056 11 6 0 -2.138795 1.012076 -0.272518 12 6 0 -1.964515 -1.357934 -0.621633 13 1 0 -2.247493 -1.624785 0.384096 14 1 0 -2.005767 -2.182016 -1.313411 15 1 0 -2.335852 0.870081 0.773359 16 1 0 -2.385148 1.992852 -0.638189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075320 0.000000 3 C 1.382936 2.126885 0.000000 4 C 1.393134 2.127932 2.391102 0.000000 5 H 2.140939 3.066221 2.700600 1.075986 0.000000 6 H 2.125628 2.429683 3.356204 1.076516 1.804269 7 H 2.094243 3.043449 1.073296 2.619745 2.478137 8 H 2.138754 2.478694 1.074677 3.372245 3.745866 9 C 2.878988 3.567166 2.625829 2.706722 2.853239 10 H 3.576188 4.418824 3.110770 3.266094 3.047991 11 C 2.633560 3.111493 2.011236 3.131343 3.513011 12 C 2.708634 3.261453 3.125384 2.028334 2.381073 13 H 2.857839 3.044512 3.515449 2.384162 3.077236 14 H 3.511151 4.128118 3.978400 2.478929 2.498660 15 H 2.666092 2.753963 2.403669 3.330503 3.987126 16 H 3.446319 3.934471 2.457262 4.061367 4.299800 6 7 8 9 10 6 H 0.000000 7 H 3.679223 0.000000 8 H 4.250826 1.807428 0.000000 9 C 3.495714 2.675526 3.427096 0.000000 10 H 4.118791 2.773635 3.918722 1.075732 0.000000 11 C 3.978062 2.427089 2.439268 1.383161 2.123020 12 C 2.459776 3.322195 4.052680 1.393350 2.125714 13 H 2.479598 3.986285 4.302744 2.143019 3.065409 14 H 2.700119 3.968480 4.975439 2.122237 2.421143 15 H 3.975519 3.149352 2.624761 2.109903 3.052673 16 H 4.979009 2.671113 2.558771 2.133753 2.463687 11 12 13 14 15 11 C 0.000000 12 C 2.401916 0.000000 13 H 2.719557 1.078322 0.000000 14 H 3.362049 1.076740 1.802905 0.000000 15 H 1.073709 2.654796 2.526596 3.711988 0.000000 16 H 1.075327 3.377125 3.761823 4.246101 1.804304 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 -1.411854 -0.053009 0.287976 2 1 0 -1.789311 -0.114768 1.292976 3 6 0 -0.933350 -1.195890 -0.326327 4 6 0 -1.013629 1.190414 -0.197967 5 1 0 -0.905795 1.338683 -1.258219 6 1 0 -1.329173 2.070474 0.335713 7 1 0 -0.755914 -1.131773 -1.382911 8 1 0 -1.237478 -2.167462 0.017888 9 6 0 1.409966 -0.011901 -0.281417 10 1 0 1.801159 -0.062057 -1.282243 11 6 0 0.970133 -1.175755 0.322839 12 6 0 0.975732 1.222825 0.196408 13 1 0 0.865144 1.375771 1.258084 14 1 0 1.285892 2.106010 -0.335713 15 1 0 0.762939 -1.146004 1.375947 16 1 0 1.320544 -2.128973 -0.030596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6297335 4.0343188 2.4962606 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 232.2479209634 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_chair_ts_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.000633 0.000248 -0.008867 Ang= -1.02 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=4724691. 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) = -231.617315748 A.U. after 13 cycles NFock= 13 Conv=0.48D-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 0.000934862 -0.009001326 -0.001853043 2 1 0.000095303 0.000454199 -0.000044201 3 6 0.000787640 0.004317594 0.001568791 4 6 -0.000046411 -0.001048244 0.002440333 5 1 0.000304376 0.001465551 0.001701732 6 1 0.000807744 -0.000451221 -0.001379668 7 1 -0.002208035 0.004285292 -0.001158668 8 1 0.000446390 0.000170589 0.000819863 9 6 -0.001223898 -0.009380518 0.000409562 10 1 -0.000275914 0.000526136 0.000327779 11 6 0.000720716 0.003945929 -0.000952425 12 6 -0.002203904 0.000620980 -0.000202952 13 1 0.000387353 0.002491513 -0.002652504 14 1 0.000882429 -0.000787007 0.001161652 15 1 -0.000184176 0.002132841 0.000502825 16 1 0.000775523 0.000257694 -0.000689079 ------------------------------------------------------------------- Cartesian Forces: Max 0.009380518 RMS 0.002424814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006842004 RMS 0.001345023 Search for a saddle point. Step number 10 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 5 6 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06109 0.00611 0.01082 0.01322 0.01356 Eigenvalues --- 0.01510 0.02031 0.02127 0.02614 0.02753 Eigenvalues --- 0.03053 0.03502 0.04304 0.04747 0.05976 Eigenvalues --- 0.06125 0.06223 0.06702 0.06956 0.07073 Eigenvalues --- 0.07810 0.09168 0.09401 0.12067 0.13746 Eigenvalues --- 0.13909 0.14387 0.16222 0.31626 0.33084 Eigenvalues --- 0.35509 0.37341 0.38723 0.39004 0.39743 Eigenvalues --- 0.39803 0.40312 0.40330 0.40537 0.42739 Eigenvalues --- 0.48905 0.53817 Eigenvectors required to have negative eigenvalues: R6 R9 D12 A15 R2 1 -0.55726 0.39604 0.16586 -0.15901 0.15322 D30 D33 A29 R15 R14 1 0.14833 0.14584 -0.14450 -0.14312 0.14307 RFO step: Lambda0=6.061053569D-05 Lambda=-3.04815281D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06054765 RMS(Int)= 0.00213140 Iteration 2 RMS(Cart)= 0.00218530 RMS(Int)= 0.00076351 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00076351 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03206 -0.00006 0.00000 0.00083 0.00083 2.03289 R2 2.61337 0.00684 0.00000 0.01161 0.01172 2.62509 R3 2.63264 -0.00154 0.00000 -0.00662 -0.00652 2.62612 R4 2.02824 0.00085 0.00000 0.00186 0.00186 2.03010 R5 2.03085 0.00059 0.00000 0.00225 0.00225 2.03310 R6 3.80068 0.00022 0.00000 0.01417 0.01439 3.81508 R7 2.03332 -0.00131 0.00000 -0.00473 -0.00425 2.02907 R8 2.03432 -0.00085 0.00000 -0.00197 -0.00149 2.03283 R9 3.83300 0.00065 0.00000 -0.01316 -0.01496 3.81803 R10 4.50541 -0.00087 0.00000 0.00494 0.00459 4.51001 R11 4.49957 0.00028 0.00000 0.01195 0.01228 4.51186 R12 4.68576 0.00091 0.00000 0.08479 0.08555 4.77131 R13 2.03284 -0.00025 0.00000 -0.00008 -0.00008 2.03276 R14 2.61380 0.00588 0.00000 0.01196 0.01186 2.62566 R15 2.63305 -0.00158 0.00000 -0.00544 -0.00555 2.62750 R16 2.02902 0.00024 0.00000 0.00110 0.00110 2.03011 R17 2.03207 0.00029 0.00000 0.00088 0.00088 2.03296 R18 2.03773 -0.00263 0.00000 -0.00868 -0.00843 2.02931 R19 2.03474 -0.00018 0.00000 -0.00119 -0.00119 2.03355 A1 2.08190 -0.00157 0.00000 -0.01713 -0.01704 2.06487 A2 2.06872 -0.00042 0.00000 -0.00374 -0.00346 2.06526 A3 2.07574 0.00200 0.00000 0.02321 0.02260 2.09834 A4 2.03210 0.00131 0.00000 0.03622 0.03690 2.06900 A5 2.10242 0.00085 0.00000 -0.01680 -0.01661 2.08582 A6 1.74754 -0.00127 0.00000 0.02160 0.01903 1.76657 A7 1.99995 -0.00116 0.00000 -0.01284 -0.01321 1.98674 A8 1.73218 -0.00162 0.00000 -0.04431 -0.04370 1.68848 A9 1.74518 0.00107 0.00000 0.00904 0.01028 1.75547 A10 2.08903 -0.00117 0.00000 -0.01542 -0.01544 2.07359 A11 2.06343 0.00025 0.00000 0.00901 0.00960 2.07303 A12 1.79958 0.00016 0.00000 -0.00961 -0.01141 1.78818 A13 1.65251 -0.00019 0.00000 -0.04514 -0.04594 1.60657 A14 1.98802 0.00065 0.00000 -0.00048 -0.00063 1.98739 A15 2.10842 0.00005 0.00000 0.02683 0.02530 2.13372 A16 1.74978 0.00010 0.00000 0.00720 0.00710 1.75688 A17 2.07471 -0.00081 0.00000 -0.00952 -0.00909 2.06561 A18 2.06429 0.00060 0.00000 0.00050 0.00078 2.06506 A19 2.09063 0.00017 0.00000 0.00758 0.00662 2.09725 A20 1.73997 0.00062 0.00000 0.03118 0.02887 1.76884 A21 1.70543 -0.00003 0.00000 -0.01532 -0.01525 1.69017 A22 1.76547 -0.00106 0.00000 -0.01314 -0.01179 1.75368 A23 2.05616 -0.00099 0.00000 0.00953 0.00997 2.06613 A24 2.09288 0.00159 0.00000 -0.00618 -0.00582 2.08706 A25 1.99305 -0.00039 0.00000 -0.00557 -0.00595 1.98710 A26 1.79756 0.00045 0.00000 -0.00826 -0.00929 1.78827 A27 1.77168 -0.00057 0.00000 -0.01439 -0.01489 1.75679 A28 1.65076 -0.00007 0.00000 -0.04456 -0.04490 1.60586 A29 2.11010 -0.00003 0.00000 0.02407 0.02214 2.13225 A30 1.45635 0.00040 0.00000 0.02141 0.02229 1.47864 A31 2.08896 -0.00100 0.00000 -0.01346 -0.01288 2.07608 A32 2.05738 0.00065 0.00000 0.01578 0.01603 2.07341 A33 1.98206 0.00040 0.00000 0.00336 0.00305 1.98511 A34 1.33281 -0.00002 0.00000 -0.03813 -0.03934 1.29347 D1 2.93106 0.00129 0.00000 -0.03534 -0.03479 2.89627 D2 0.37863 -0.00012 0.00000 -0.04357 -0.04383 0.33480 D3 -1.50684 -0.00088 0.00000 -0.06285 -0.06265 -1.56949 D4 -0.57125 0.00127 0.00000 -0.02898 -0.02907 -0.60031 D5 -3.12367 -0.00014 0.00000 -0.03721 -0.03811 3.12140 D6 1.27404 -0.00091 0.00000 -0.05649 -0.05693 1.21712 D7 -2.83426 0.00007 0.00000 -0.01785 -0.01811 -2.85236 D8 -0.27441 -0.00021 0.00000 -0.03063 -0.03003 -0.30443 D9 1.63530 0.00013 0.00000 -0.02420 -0.02471 1.61059 D10 1.18601 0.00084 0.00000 -0.00699 -0.00638 1.17962 D11 0.66531 0.00033 0.00000 -0.02132 -0.02101 0.64430 D12 -3.05803 0.00006 0.00000 -0.03411 -0.03293 -3.09096 D13 -1.14832 0.00040 0.00000 -0.02768 -0.02762 -1.17594 D14 -1.59761 0.00111 0.00000 -0.01046 -0.00929 -1.60690 D15 -1.12214 0.00268 0.00000 0.11035 0.11047 -1.01167 D16 0.97312 0.00179 0.00000 0.12406 0.12393 1.09705 D17 3.00869 0.00111 0.00000 0.11051 0.11071 3.11941 D18 0.95753 0.00322 0.00000 0.14167 0.14144 1.09897 D19 3.05278 0.00233 0.00000 0.15537 0.15490 -3.07550 D20 -1.19483 0.00165 0.00000 0.14182 0.14168 -1.05315 D21 3.00266 0.00184 0.00000 0.11815 0.11824 3.12090 D22 -1.18526 0.00095 0.00000 0.13186 0.13169 -1.05357 D23 0.85031 0.00027 0.00000 0.11831 0.11848 0.96879 D24 0.84031 0.00030 0.00000 0.07667 0.07691 0.91722 D25 2.97766 0.00096 0.00000 0.08498 0.08505 3.06271 D26 2.97633 0.00067 0.00000 0.08581 0.08596 3.06229 D27 -1.16950 0.00134 0.00000 0.09412 0.09409 -1.07540 D28 -1.52689 0.00020 0.00000 -0.04184 -0.04226 -1.56915 D29 2.93897 0.00017 0.00000 -0.04513 -0.04477 2.89420 D30 0.37458 -0.00008 0.00000 -0.03934 -0.03960 0.33498 D31 1.26319 0.00018 0.00000 -0.04636 -0.04746 1.21574 D32 -0.55413 0.00015 0.00000 -0.04965 -0.04997 -0.60410 D33 -3.11852 -0.00010 0.00000 -0.04385 -0.04480 3.11986 D34 1.65074 0.00005 0.00000 -0.03820 -0.03913 1.61161 D35 1.20185 0.00060 0.00000 -0.02093 -0.02050 1.18136 D36 -2.81769 -0.00007 0.00000 -0.03368 -0.03406 -2.85176 D37 -0.28161 0.00016 0.00000 -0.02235 -0.02192 -0.30353 D38 -1.14142 0.00036 0.00000 -0.03170 -0.03197 -1.17339 D39 -1.59030 0.00090 0.00000 -0.01443 -0.01333 -1.60364 D40 0.67334 0.00024 0.00000 -0.02718 -0.02690 0.64643 D41 -3.07377 0.00047 0.00000 -0.01586 -0.01476 -3.08853 D42 -0.18853 -0.00160 0.00000 -0.07752 -0.07699 -0.26552 D43 -2.22428 -0.00052 0.00000 -0.02058 -0.01840 -2.24268 D44 1.49835 -0.00085 0.00000 -0.03584 -0.03458 1.46377 Item Value Threshold Converged? Maximum Force 0.006842 0.000450 NO RMS Force 0.001345 0.000300 NO Maximum Displacement 0.220029 0.001800 NO RMS Displacement 0.060621 0.001200 NO Predicted change in Energy=-1.864106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149557 -0.091610 0.468842 2 1 0 0.138545 -0.167576 1.541861 3 6 0 -0.133206 1.140397 -0.107273 4 6 0 0.023018 -1.257856 -0.276192 5 1 0 0.297392 -1.241086 -1.314146 6 1 0 0.202181 -2.202516 0.206206 7 1 0 0.095982 1.285753 -1.146709 8 1 0 -0.049424 2.034325 0.485490 9 6 0 -2.262473 -0.113392 -1.109442 10 1 0 -2.255208 0.003523 -2.178735 11 6 0 -2.137355 1.023494 -0.320535 12 6 0 -1.971358 -1.366041 -0.580890 13 1 0 -2.231629 -1.572631 0.440266 14 1 0 -2.027898 -2.226312 -1.224899 15 1 0 -2.373076 0.948092 0.724858 16 1 0 -2.345658 1.989878 -0.744857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075761 0.000000 3 C 1.389138 2.122330 0.000000 4 C 1.389682 2.123057 2.409265 0.000000 5 H 2.126545 3.055230 2.704334 1.073737 0.000000 6 H 2.127832 2.434955 3.374288 1.075728 1.801355 7 H 2.123677 3.056531 1.074282 2.689437 2.540378 8 H 2.135291 2.449411 1.075869 3.379920 3.753304 9 C 2.882593 3.577322 2.666479 2.688414 2.804729 10 H 3.577934 4.427433 3.175899 3.225068 2.968558 11 C 2.663933 3.172836 2.018851 3.142250 3.470387 12 C 2.687823 3.223985 3.144097 2.020416 2.387573 13 H 2.804333 2.967392 3.473283 2.386593 3.095776 14 H 3.488125 4.072693 4.021651 2.458497 2.526976 15 H 2.740475 2.867132 2.397173 3.407282 4.010167 16 H 3.468682 4.006862 2.454195 4.046980 4.212948 6 7 8 9 10 6 H 0.000000 7 H 3.742951 0.000000 8 H 4.253484 1.801548 0.000000 9 C 3.488537 2.742500 3.471899 0.000000 10 H 4.073489 2.870068 4.010952 1.075690 0.000000 11 C 4.019705 2.395650 2.455791 1.389439 2.123003 12 C 2.458350 3.409701 4.048887 1.390411 2.123531 13 H 2.524871 4.013306 4.215945 2.128832 3.056793 14 H 2.649883 4.105068 4.999282 2.129034 2.435906 15 H 4.102107 3.116573 2.576151 2.122179 3.055644 16 H 4.997216 2.572719 2.605460 2.136255 2.451488 11 12 13 14 15 11 C 0.000000 12 C 2.409403 0.000000 13 H 2.706949 1.073862 0.000000 14 H 3.375070 1.076109 1.800439 0.000000 15 H 1.074289 2.687298 2.540678 3.741330 0.000000 16 H 1.075795 3.380707 3.756193 4.255311 1.801702 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 -1.413400 0.002515 0.279162 2 1 0 -1.804660 -0.014821 1.281098 3 6 0 -0.980491 -1.193268 -0.279764 4 6 0 -0.972156 1.215578 -0.235618 5 1 0 -0.835661 1.308435 -1.296588 6 1 0 -1.284565 2.126160 0.244415 7 1 0 -0.806402 -1.231418 -1.339160 8 1 0 -1.314652 -2.125929 0.139727 9 6 0 1.414535 -0.021108 -0.279022 10 1 0 1.806335 -0.045056 -1.280535 11 6 0 0.959169 -1.208871 0.279910 12 6 0 0.992585 1.199885 0.235156 13 1 0 0.856432 1.298111 1.295814 14 1 0 1.319586 2.105541 -0.245331 15 1 0 0.786277 -1.241219 1.339701 16 1 0 1.275859 -2.148194 -0.138080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5984037 4.0312885 2.4748397 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 231.8164428643 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_chair_ts_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.000790 0.000032 0.011326 Ang= 1.30 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=4724663. 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) = -231.619142258 A.U. after 12 cycles NFock= 12 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 -0.000154587 -0.000066227 -0.000419649 2 1 0.000050650 0.000086361 0.000001440 3 6 -0.000205355 -0.000118600 0.000252149 4 6 0.000259713 0.000138369 0.000086592 5 1 -0.000014439 0.000013514 -0.000417215 6 1 0.000072605 -0.000386724 -0.000249589 7 1 0.000121340 0.000532750 0.000136604 8 1 -0.000094695 -0.000346278 0.000506528 9 6 0.000599592 -0.000429000 0.000784599 10 1 -0.000020360 0.000073691 -0.000020892 11 6 -0.000172900 -0.000257954 -0.000208516 12 6 -0.000321256 0.000107236 -0.000415794 13 1 -0.000067351 0.000277798 0.000360151 14 1 -0.000030674 -0.000132076 0.000186063 15 1 -0.000006654 0.000765412 0.000047191 16 1 -0.000015629 -0.000258271 -0.000629661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000784599 RMS 0.000303845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000532063 RMS 0.000182637 Search for a saddle point. Step number 11 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 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06144 0.00593 0.01173 0.01326 0.01393 Eigenvalues --- 0.01551 0.02068 0.02137 0.02603 0.02789 Eigenvalues --- 0.02947 0.03499 0.04397 0.04760 0.05959 Eigenvalues --- 0.06120 0.06210 0.06673 0.06958 0.07032 Eigenvalues --- 0.07808 0.09208 0.09372 0.12044 0.13785 Eigenvalues --- 0.13942 0.14448 0.16257 0.31495 0.33157 Eigenvalues --- 0.35444 0.37227 0.38722 0.39004 0.39743 Eigenvalues --- 0.39802 0.40311 0.40330 0.40537 0.42728 Eigenvalues --- 0.48905 0.53737 Eigenvectors required to have negative eigenvalues: R6 R9 D12 A15 A29 1 -0.54938 0.40518 0.16628 -0.15648 -0.15374 R2 D43 R14 R15 D33 1 0.15374 0.14588 0.14480 -0.14436 0.14435 RFO step: Lambda0=3.286112897D-07 Lambda=-3.70624630D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03018133 RMS(Int)= 0.00053322 Iteration 2 RMS(Cart)= 0.00054551 RMS(Int)= 0.00016147 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00016147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03289 -0.00001 0.00000 0.00016 0.00016 2.03306 R2 2.62509 -0.00011 0.00000 -0.00034 -0.00031 2.62478 R3 2.62612 0.00027 0.00000 0.00076 0.00076 2.62688 R4 2.03010 -0.00003 0.00000 -0.00009 -0.00009 2.03001 R5 2.03310 -0.00002 0.00000 0.00005 0.00005 2.03315 R6 3.81508 -0.00013 0.00000 0.00375 0.00380 3.81888 R7 2.02907 0.00029 0.00000 0.00142 0.00146 2.03053 R8 2.03283 0.00017 0.00000 0.00071 0.00078 2.03361 R9 3.81803 -0.00003 0.00000 -0.00387 -0.00422 3.81381 R10 4.51001 0.00005 0.00000 0.01106 0.01094 4.52095 R11 4.51186 0.00009 0.00000 0.00435 0.00445 4.51631 R12 4.77131 0.00013 0.00000 0.03219 0.03238 4.80369 R13 2.03276 0.00003 0.00000 0.00063 0.00063 2.03339 R14 2.62566 -0.00022 0.00000 -0.00186 -0.00186 2.62380 R15 2.62750 -0.00032 0.00000 -0.00285 -0.00289 2.62461 R16 2.03011 -0.00001 0.00000 -0.00015 -0.00015 2.02996 R17 2.03296 0.00002 0.00000 0.00054 0.00054 2.03350 R18 2.02931 0.00017 0.00000 0.00106 0.00109 2.03040 R19 2.03355 0.00000 0.00000 -0.00031 -0.00031 2.03324 A1 2.06487 -0.00004 0.00000 -0.00217 -0.00209 2.06278 A2 2.06526 0.00001 0.00000 -0.00361 -0.00353 2.06172 A3 2.09834 0.00003 0.00000 0.00526 0.00506 2.10340 A4 2.06900 -0.00014 0.00000 0.00203 0.00210 2.07110 A5 2.08582 0.00005 0.00000 -0.00813 -0.00808 2.07773 A6 1.76657 0.00012 0.00000 0.01266 0.01211 1.77868 A7 1.98674 0.00003 0.00000 0.00046 0.00039 1.98713 A8 1.68848 -0.00001 0.00000 -0.00237 -0.00227 1.68621 A9 1.75547 0.00000 0.00000 -0.00039 -0.00007 1.75539 A10 2.07359 0.00011 0.00000 0.00361 0.00365 2.07724 A11 2.07303 0.00014 0.00000 0.00386 0.00397 2.07700 A12 1.78818 -0.00015 0.00000 -0.00996 -0.01041 1.77776 A13 1.60657 -0.00026 0.00000 -0.02584 -0.02603 1.58054 A14 1.98739 -0.00010 0.00000 -0.00146 -0.00154 1.98586 A15 2.13372 0.00004 0.00000 0.00649 0.00630 2.14002 A16 1.75688 -0.00008 0.00000 -0.00446 -0.00446 1.75242 A17 2.06561 -0.00015 0.00000 -0.00427 -0.00417 2.06144 A18 2.06506 -0.00015 0.00000 -0.00358 -0.00350 2.06156 A19 2.09725 0.00035 0.00000 0.00954 0.00929 2.10654 A20 1.76884 0.00001 0.00000 0.00660 0.00604 1.77488 A21 1.69017 -0.00018 0.00000 -0.01085 -0.01076 1.67941 A22 1.75368 0.00019 0.00000 0.00581 0.00615 1.75983 A23 2.06613 0.00010 0.00000 0.01197 0.01209 2.07822 A24 2.08706 -0.00009 0.00000 -0.01208 -0.01202 2.07503 A25 1.98710 -0.00003 0.00000 -0.00080 -0.00083 1.98627 A26 1.78827 -0.00008 0.00000 -0.01058 -0.01085 1.77742 A27 1.75679 0.00000 0.00000 0.00012 0.00008 1.75687 A28 1.60586 -0.00012 0.00000 -0.02498 -0.02510 1.58076 A29 2.13225 0.00007 0.00000 0.01153 0.01122 2.14347 A30 1.47864 0.00000 0.00000 0.01314 0.01325 1.49189 A31 2.07608 -0.00011 0.00000 -0.00173 -0.00159 2.07449 A32 2.07341 0.00007 0.00000 0.00150 0.00157 2.07498 A33 1.98511 0.00009 0.00000 0.00193 0.00181 1.98692 A34 1.29347 -0.00011 0.00000 -0.01985 -0.02004 1.27343 D1 2.89627 -0.00016 0.00000 -0.02608 -0.02596 2.87030 D2 0.33480 -0.00005 0.00000 -0.01578 -0.01586 0.31894 D3 -1.56949 -0.00015 0.00000 -0.02046 -0.02049 -1.58998 D4 -0.60031 -0.00014 0.00000 -0.02845 -0.02848 -0.62879 D5 3.12140 -0.00004 0.00000 -0.01816 -0.01837 3.10302 D6 1.21712 -0.00013 0.00000 -0.02284 -0.02301 1.19411 D7 -2.85236 -0.00016 0.00000 -0.01989 -0.02001 -2.87238 D8 -0.30443 0.00006 0.00000 -0.00957 -0.00943 -0.31386 D9 1.61059 -0.00008 0.00000 -0.01995 -0.02007 1.59052 D10 1.17962 -0.00007 0.00000 -0.01070 -0.01062 1.16900 D11 0.64430 -0.00017 0.00000 -0.01780 -0.01779 0.62651 D12 -3.09096 0.00005 0.00000 -0.00749 -0.00720 -3.09816 D13 -1.17594 -0.00009 0.00000 -0.01787 -0.01784 -1.19378 D14 -1.60690 -0.00007 0.00000 -0.00861 -0.00840 -1.61530 D15 -1.01167 0.00047 0.00000 0.05376 0.05376 -0.95791 D16 1.09705 0.00053 0.00000 0.06476 0.06472 1.16177 D17 3.11941 0.00050 0.00000 0.06237 0.06235 -3.10142 D18 1.09897 0.00035 0.00000 0.05843 0.05842 1.15738 D19 -3.07550 0.00041 0.00000 0.06943 0.06938 -3.00612 D20 -1.05315 0.00038 0.00000 0.06704 0.06701 -0.98614 D21 3.12090 0.00038 0.00000 0.05820 0.05821 -3.10407 D22 -1.05357 0.00044 0.00000 0.06920 0.06917 -0.98439 D23 0.96879 0.00040 0.00000 0.06680 0.06680 1.03559 D24 0.91722 0.00012 0.00000 0.04063 0.04057 0.95779 D25 3.06271 0.00016 0.00000 0.03841 0.03836 3.10107 D26 3.06229 0.00018 0.00000 0.03946 0.03944 3.10174 D27 -1.07540 0.00023 0.00000 0.03724 0.03723 -1.03817 D28 -1.56915 -0.00026 0.00000 -0.02488 -0.02493 -1.59408 D29 2.89420 -0.00010 0.00000 -0.02014 -0.02003 2.87417 D30 0.33498 -0.00006 0.00000 -0.01830 -0.01838 0.31660 D31 1.21574 -0.00017 0.00000 -0.02042 -0.02063 1.19511 D32 -0.60410 -0.00001 0.00000 -0.01568 -0.01573 -0.61983 D33 3.11986 0.00003 0.00000 -0.01384 -0.01407 3.10579 D34 1.61161 -0.00005 0.00000 -0.01893 -0.01905 1.59256 D35 1.18136 -0.00010 0.00000 -0.01143 -0.01137 1.16999 D36 -2.85176 -0.00015 0.00000 -0.01640 -0.01647 -2.86823 D37 -0.30353 -0.00003 0.00000 -0.01270 -0.01263 -0.31616 D38 -1.17339 -0.00014 0.00000 -0.02325 -0.02322 -1.19660 D39 -1.60364 -0.00018 0.00000 -0.01574 -0.01554 -1.61917 D40 0.64643 -0.00024 0.00000 -0.02072 -0.02064 0.62579 D41 -3.08853 -0.00012 0.00000 -0.01702 -0.01680 -3.10533 D42 -0.26552 -0.00021 0.00000 -0.03162 -0.03155 -0.29707 D43 -2.24268 0.00001 0.00000 -0.00340 -0.00298 -2.24566 D44 1.46377 -0.00010 0.00000 -0.00686 -0.00663 1.45714 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.112321 0.001800 NO RMS Displacement 0.030233 0.001200 NO Predicted change in Energy=-1.960379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151497 -0.101465 0.464292 2 1 0 0.142522 -0.199035 1.535668 3 6 0 -0.136812 1.141830 -0.083749 4 6 0 0.026619 -1.255870 -0.299967 5 1 0 0.280356 -1.220101 -1.343476 6 1 0 0.217203 -2.209656 0.160522 7 1 0 0.111036 1.321067 -1.113519 8 1 0 -0.066747 2.016228 0.539203 9 6 0 -2.259130 -0.124316 -1.104381 10 1 0 -2.251823 -0.027285 -2.175996 11 6 0 -2.137959 1.029845 -0.342120 12 6 0 -1.971860 -1.368388 -0.557791 13 1 0 -2.218444 -1.551962 0.471734 14 1 0 -2.042968 -2.240302 -1.184179 15 1 0 -2.388372 0.994567 0.701898 16 1 0 -2.335731 1.981284 -0.804294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.388976 2.120957 0.000000 4 C 1.390085 2.121295 2.412970 0.000000 5 H 2.129783 3.057947 2.709180 1.074510 0.000000 6 H 2.130977 2.437048 3.378973 1.076142 1.801449 7 H 2.124788 3.054487 1.074235 2.703626 2.557163 8 H 2.130227 2.438058 1.075895 3.379282 3.760158 9 C 2.876175 3.569787 2.673771 2.674349 2.776130 10 H 3.571075 4.420276 3.196498 3.196905 2.920245 11 C 2.678017 3.199505 2.020862 3.148280 3.451553 12 C 2.675517 3.196963 3.145364 2.018180 2.389930 13 H 2.778600 2.921734 3.449387 2.392384 3.106303 14 H 3.479620 4.042364 4.035244 2.456446 2.542444 15 H 2.776450 2.919809 2.389236 3.449693 4.026216 16 H 3.483312 4.046104 2.461526 4.039085 4.169352 6 7 8 9 10 6 H 0.000000 7 H 3.755057 0.000000 8 H 4.252308 1.801762 0.000000 9 C 3.475752 2.776131 3.477045 0.000000 10 H 4.039573 2.920618 4.040150 1.076024 0.000000 11 C 4.036559 2.395380 2.457560 1.388457 2.119809 12 C 2.452693 3.446804 4.035899 1.388885 2.120266 13 H 2.542005 4.024152 4.167293 2.126962 3.055524 14 H 2.630121 4.162700 4.999355 2.128495 2.434084 15 H 4.165232 3.106345 2.541693 2.128673 3.056976 16 H 5.001232 2.553071 2.637137 2.128256 2.433713 11 12 13 14 15 11 C 0.000000 12 C 2.413634 0.000000 13 H 2.708241 1.074441 0.000000 14 H 3.378158 1.075942 1.801847 0.000000 15 H 1.074209 2.709955 2.562550 3.760448 0.000000 16 H 1.076083 3.378383 3.758435 4.248743 1.801388 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 -1.412184 -0.014666 0.277500 2 1 0 -1.802236 -0.018503 1.280142 3 6 0 -0.964066 -1.215908 -0.256787 4 6 0 -0.988566 1.196937 -0.256262 5 1 0 -0.834723 1.273883 -1.316914 6 1 0 -1.318935 2.112926 0.201889 7 1 0 -0.812664 -1.283185 -1.318169 8 1 0 -1.278654 -2.139189 0.197237 9 6 0 1.409898 0.014107 -0.276941 10 1 0 1.801596 0.018404 -1.279130 11 6 0 0.990469 -1.197285 0.256371 12 6 0 0.963300 1.216196 0.256474 13 1 0 0.810901 1.287880 1.317634 14 1 0 1.280092 2.137268 -0.200606 15 1 0 0.833343 -1.274571 1.316212 16 1 0 1.328178 -2.111202 -0.200423 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5884807 4.0386013 2.4725319 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 231.7913628078 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_chair_ts_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.000401 -0.000427 -0.009239 Ang= -1.06 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) = -231.619311265 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 -0.000189664 -0.000371378 0.000113405 2 1 0.000057392 -0.000030733 0.000027344 3 6 0.000987523 -0.000140890 -0.000284990 4 6 -0.000537455 -0.000035241 0.000108748 5 1 0.000157679 0.000230256 0.000261080 6 1 0.000272186 0.000163094 -0.000009875 7 1 -0.000366679 0.000314788 -0.000099854 8 1 -0.000056821 0.000031140 0.000036793 9 6 -0.000738058 0.000228393 -0.000716870 10 1 -0.000063081 0.000021877 0.000079065 11 6 0.000040823 0.000116623 0.000064487 12 6 0.000138225 -0.000193176 0.000418093 13 1 0.000105105 -0.000025141 -0.000111081 14 1 0.000102856 -0.000141654 0.000084716 15 1 -0.000261985 -0.000243377 -0.000091670 16 1 0.000351953 0.000075420 0.000120610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987523 RMS 0.000280632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000608256 RMS 0.000161732 Search for a saddle point. Step number 12 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 5 6 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06354 0.00592 0.00783 0.01272 0.01334 Eigenvalues --- 0.01579 0.02043 0.02186 0.02568 0.02870 Eigenvalues --- 0.03173 0.03493 0.04423 0.05108 0.05920 Eigenvalues --- 0.06195 0.06260 0.06751 0.06995 0.07598 Eigenvalues --- 0.07852 0.09073 0.09552 0.12002 0.13814 Eigenvalues --- 0.13970 0.14617 0.16552 0.31428 0.33202 Eigenvalues --- 0.35429 0.37180 0.38727 0.39003 0.39742 Eigenvalues --- 0.39805 0.40316 0.40331 0.40538 0.42736 Eigenvalues --- 0.49039 0.53707 Eigenvectors required to have negative eigenvalues: R6 R9 R2 A29 R14 1 -0.55686 0.40569 0.15495 -0.15211 0.14794 A15 D30 D43 R15 R3 1 -0.14789 0.14536 0.14428 -0.14367 -0.13843 RFO step: Lambda0=1.198099508D-06 Lambda=-2.33064169D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00219949 RMS(Int)= 0.00000632 Iteration 2 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00003 0.00000 0.00001 0.00001 2.03306 R2 2.62478 0.00013 0.00000 0.00056 0.00056 2.62534 R3 2.62688 -0.00044 0.00000 -0.00157 -0.00157 2.62532 R4 2.03001 0.00006 0.00000 0.00001 0.00001 2.03002 R5 2.03315 0.00004 0.00000 0.00020 0.00020 2.03335 R6 3.81888 0.00029 0.00000 -0.00110 -0.00110 3.81778 R7 2.03053 -0.00018 0.00000 -0.00055 -0.00055 2.02998 R8 2.03361 -0.00015 0.00000 -0.00028 -0.00028 2.03334 R9 3.81381 0.00002 0.00000 0.00353 0.00353 3.81734 R10 4.52095 -0.00010 0.00000 -0.00164 -0.00165 4.51930 R11 4.51631 0.00005 0.00000 0.00367 0.00367 4.51998 R12 4.80369 0.00007 0.00000 0.00446 0.00446 4.80815 R13 2.03339 -0.00008 0.00000 -0.00034 -0.00034 2.03305 R14 2.62380 0.00022 0.00000 0.00153 0.00152 2.62533 R15 2.62461 0.00061 0.00000 0.00079 0.00080 2.62541 R16 2.02996 -0.00002 0.00000 0.00005 0.00005 2.03001 R17 2.03350 -0.00005 0.00000 -0.00017 -0.00017 2.03334 R18 2.03040 -0.00009 0.00000 -0.00043 -0.00043 2.02997 R19 2.03324 0.00006 0.00000 0.00011 0.00011 2.03334 A1 2.06278 -0.00003 0.00000 0.00008 0.00008 2.06286 A2 2.06172 -0.00011 0.00000 0.00112 0.00112 2.06285 A3 2.10340 0.00015 0.00000 -0.00035 -0.00035 2.10305 A4 2.07110 0.00041 0.00000 0.00385 0.00385 2.07495 A5 2.07773 -0.00015 0.00000 -0.00093 -0.00093 2.07680 A6 1.77868 -0.00012 0.00000 -0.00119 -0.00119 1.77749 A7 1.98713 -0.00008 0.00000 -0.00059 -0.00060 1.98654 A8 1.68621 -0.00028 0.00000 -0.00278 -0.00278 1.68343 A9 1.75539 0.00009 0.00000 -0.00014 -0.00014 1.75526 A10 2.07724 -0.00021 0.00000 -0.00237 -0.00237 2.07487 A11 2.07700 -0.00017 0.00000 0.00000 0.00000 2.07700 A12 1.77776 0.00013 0.00000 -0.00002 -0.00002 1.77774 A13 1.58054 0.00011 0.00000 -0.00087 -0.00087 1.57967 A14 1.98586 0.00020 0.00000 0.00077 0.00077 1.98663 A15 2.14002 0.00008 0.00000 0.00101 0.00100 2.14102 A16 1.75242 0.00013 0.00000 0.00246 0.00246 1.75488 A17 2.06144 0.00019 0.00000 0.00149 0.00148 2.06293 A18 2.06156 0.00023 0.00000 0.00132 0.00132 2.06288 A19 2.10654 -0.00048 0.00000 -0.00344 -0.00344 2.10309 A20 1.77488 0.00015 0.00000 0.00262 0.00262 1.77750 A21 1.67941 0.00018 0.00000 0.00385 0.00386 1.68327 A22 1.75983 -0.00033 0.00000 -0.00460 -0.00460 1.75523 A23 2.07822 -0.00021 0.00000 -0.00333 -0.00334 2.07487 A24 2.07503 0.00015 0.00000 0.00189 0.00189 2.07692 A25 1.98627 0.00005 0.00000 0.00031 0.00032 1.98658 A26 1.77742 0.00005 0.00000 0.00016 0.00016 1.77758 A27 1.75687 -0.00008 0.00000 -0.00134 -0.00134 1.75552 A28 1.58076 -0.00006 0.00000 -0.00121 -0.00120 1.57955 A29 2.14347 -0.00007 0.00000 -0.00293 -0.00293 2.14054 A30 1.49189 0.00007 0.00000 0.00113 0.00113 1.49302 A31 2.07449 0.00008 0.00000 0.00055 0.00055 2.07504 A32 2.07498 0.00003 0.00000 0.00189 0.00189 2.07687 A33 1.98692 -0.00007 0.00000 -0.00037 -0.00037 1.98655 A34 1.27343 0.00004 0.00000 0.00154 0.00153 1.27497 D1 2.87030 0.00015 0.00000 0.00068 0.00068 2.87099 D2 0.31894 -0.00014 0.00000 -0.00335 -0.00335 0.31559 D3 -1.58998 -0.00011 0.00000 -0.00200 -0.00200 -1.59198 D4 -0.62879 0.00018 0.00000 0.00358 0.00359 -0.62521 D5 3.10302 -0.00012 0.00000 -0.00045 -0.00045 3.10258 D6 1.19411 -0.00009 0.00000 0.00090 0.00090 1.19501 D7 -2.87238 0.00012 0.00000 0.00124 0.00124 -2.87114 D8 -0.31386 -0.00015 0.00000 -0.00145 -0.00145 -0.31531 D9 1.59052 0.00002 0.00000 0.00153 0.00153 1.59206 D10 1.16900 0.00004 0.00000 0.00170 0.00170 1.17070 D11 0.62651 0.00008 0.00000 -0.00145 -0.00145 0.62506 D12 -3.09816 -0.00019 0.00000 -0.00414 -0.00414 -3.10230 D13 -1.19378 -0.00002 0.00000 -0.00116 -0.00116 -1.19493 D14 -1.61530 0.00000 0.00000 -0.00100 -0.00100 -1.61629 D15 -0.95791 -0.00014 0.00000 -0.00189 -0.00189 -0.95980 D16 1.16177 -0.00027 0.00000 -0.00355 -0.00354 1.15823 D17 -3.10142 -0.00023 0.00000 -0.00318 -0.00318 -3.10461 D18 1.15738 0.00017 0.00000 0.00098 0.00097 1.15836 D19 -3.00612 0.00004 0.00000 -0.00068 -0.00067 -3.00680 D20 -0.98614 0.00008 0.00000 -0.00031 -0.00031 -0.98645 D21 -3.10407 0.00003 0.00000 -0.00040 -0.00040 -3.10448 D22 -0.98439 -0.00010 0.00000 -0.00206 -0.00205 -0.98644 D23 1.03559 -0.00006 0.00000 -0.00169 -0.00169 1.03390 D24 0.95779 0.00013 0.00000 0.00164 0.00164 0.95943 D25 3.10107 0.00015 0.00000 0.00325 0.00325 3.10432 D26 3.10174 0.00005 0.00000 0.00254 0.00254 3.10428 D27 -1.03817 0.00006 0.00000 0.00415 0.00415 -1.03402 D28 -1.59408 0.00013 0.00000 0.00173 0.00173 -1.59235 D29 2.87417 -0.00011 0.00000 -0.00334 -0.00333 2.87083 D30 0.31660 -0.00011 0.00000 -0.00135 -0.00135 0.31526 D31 1.19511 0.00001 0.00000 0.00000 0.00000 1.19511 D32 -0.61983 -0.00022 0.00000 -0.00507 -0.00507 -0.62490 D33 3.10579 -0.00022 0.00000 -0.00308 -0.00308 3.10271 D34 1.59256 -0.00005 0.00000 -0.00003 -0.00003 1.59253 D35 1.16999 0.00005 0.00000 0.00126 0.00126 1.17126 D36 -2.86823 -0.00004 0.00000 -0.00295 -0.00295 -2.87118 D37 -0.31616 0.00001 0.00000 0.00071 0.00071 -0.31546 D38 -1.19660 0.00007 0.00000 0.00167 0.00167 -1.19494 D39 -1.61917 0.00018 0.00000 0.00296 0.00296 -1.61621 D40 0.62579 0.00008 0.00000 -0.00125 -0.00125 0.62454 D41 -3.10533 0.00013 0.00000 0.00241 0.00241 -3.10292 D42 -0.29707 -0.00007 0.00000 -0.00239 -0.00239 -0.29946 D43 -2.24566 0.00000 0.00000 0.00135 0.00135 -2.24430 D44 1.45714 -0.00007 0.00000 -0.00284 -0.00284 1.45430 Item Value Threshold Converged? Maximum Force 0.000608 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.010860 0.001800 NO RMS Displacement 0.002200 0.001200 NO Predicted change in Energy=-1.105462D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150940 -0.102139 0.464706 2 1 0 0.143180 -0.198824 1.536174 3 6 0 -0.135949 1.141435 -0.084199 4 6 0 0.026304 -1.255734 -0.299309 5 1 0 0.280653 -1.217308 -1.342276 6 1 0 0.219343 -2.209281 0.160313 7 1 0 0.108828 1.322945 -1.114310 8 1 0 -0.066301 2.015441 0.539536 9 6 0 -2.260932 -0.124466 -1.106749 10 1 0 -2.253545 -0.027683 -2.178206 11 6 0 -2.136484 1.029051 -0.342572 12 6 0 -1.973954 -1.368137 -0.558025 13 1 0 -2.218180 -1.549733 0.472176 14 1 0 -2.043756 -2.242118 -1.181769 15 1 0 -2.390773 0.990425 0.700415 16 1 0 -2.329984 1.982567 -0.802060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389272 2.121277 0.000000 4 C 1.389257 2.121254 2.412264 0.000000 5 H 2.127348 3.056417 2.705547 1.074221 0.000000 6 H 2.130113 2.437362 3.378360 1.075996 1.801540 7 H 2.127423 3.056473 1.074240 2.705666 2.556243 8 H 2.130009 2.437240 1.076003 3.378287 3.756629 9 C 2.878732 3.573559 2.676503 2.676411 2.776586 10 H 3.573804 4.423822 3.199362 3.199387 2.921669 11 C 2.676490 3.199099 2.020280 3.146390 3.447911 12 C 2.676547 3.199253 3.146541 2.020049 2.391872 13 H 2.776385 2.921142 3.447843 2.391513 3.105948 14 H 3.479523 4.042889 4.036436 2.456997 2.545364 15 H 2.776610 2.921254 2.392207 3.447744 4.022833 16 H 3.479322 4.042567 2.456953 4.036267 4.164908 6 7 8 9 10 6 H 0.000000 7 H 3.756794 0.000000 8 H 4.251315 1.801507 0.000000 9 C 3.479032 2.776836 3.479348 0.000000 10 H 4.042675 2.921794 4.042835 1.075844 0.000000 11 C 4.036039 2.392359 2.456977 1.389264 2.121306 12 C 2.456437 3.448094 4.036381 1.389306 2.121315 13 H 2.544363 4.022957 4.164803 2.127491 3.056536 14 H 2.631326 4.165074 5.000003 2.130081 2.437339 15 H 4.164437 3.106735 2.545527 2.127365 3.056441 16 H 4.999682 2.545664 2.631581 2.130069 2.437361 11 12 13 14 15 11 C 0.000000 12 C 2.412331 0.000000 13 H 2.705663 1.074215 0.000000 14 H 3.378372 1.075999 1.801487 0.000000 15 H 1.074233 2.705591 2.556224 3.756644 0.000000 16 H 1.075995 3.378391 3.756770 4.251361 1.801519 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 -1.412356 0.001247 0.277638 2 1 0 -1.804073 0.001561 1.279640 3 6 0 -0.978031 -1.205270 -0.256923 4 6 0 -0.975733 1.206993 -0.256752 5 1 0 -0.821428 1.278847 -1.317402 6 1 0 -1.298327 2.126846 0.198847 7 1 0 -0.823973 -1.277394 -1.317609 8 1 0 -1.302706 -2.124467 0.198541 9 6 0 1.412308 -0.001312 -0.277668 10 1 0 1.804364 -0.001750 -1.279533 11 6 0 0.975801 -1.207007 0.256950 12 6 0 0.977971 1.205324 0.256704 13 1 0 0.823373 1.277562 1.317278 14 1 0 1.302792 2.124486 -0.198714 15 1 0 0.821439 -1.278661 1.317617 16 1 0 1.298773 -2.126874 -0.198351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907693 4.0346201 2.4720577 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 231.7702019534 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_chair_ts_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000252 0.000126 0.005516 Ang= 0.63 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) = -231.619322369 A.U. after 10 cycles NFock= 10 Conv=0.69D-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 0.000025263 0.000010956 -0.000037508 2 1 0.000001045 0.000004283 -0.000002750 3 6 0.000021410 0.000015837 0.000083684 4 6 -0.000009828 -0.000054776 0.000014984 5 1 0.000029079 0.000001878 -0.000003088 6 1 0.000034920 0.000000595 -0.000015542 7 1 -0.000007308 -0.000014049 0.000000577 8 1 -0.000001718 0.000012968 -0.000020097 9 6 -0.000071004 -0.000027070 0.000071609 10 1 0.000006502 -0.000000205 0.000003039 11 6 0.000009263 0.000016580 -0.000068142 12 6 0.000017882 0.000025277 -0.000053816 13 1 -0.000058170 0.000015209 0.000001430 14 1 0.000010440 -0.000009780 0.000013552 15 1 -0.000001128 -0.000004897 -0.000001860 16 1 -0.000006646 0.000007194 0.000013929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083684 RMS 0.000029050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030645 RMS 0.000010207 Search for a saddle point. Step number 13 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 5 6 7 8 9 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06388 0.00603 0.01068 0.01261 0.01294 Eigenvalues --- 0.01580 0.02041 0.02183 0.02570 0.02887 Eigenvalues --- 0.03144 0.03499 0.04366 0.05103 0.05940 Eigenvalues --- 0.06248 0.06265 0.06849 0.07018 0.07575 Eigenvalues --- 0.07846 0.08861 0.09545 0.12025 0.13849 Eigenvalues --- 0.13968 0.14723 0.16555 0.31431 0.33293 Eigenvalues --- 0.35430 0.37162 0.38732 0.39003 0.39743 Eigenvalues --- 0.39806 0.40316 0.40332 0.40538 0.42772 Eigenvalues --- 0.49064 0.53721 Eigenvectors required to have negative eigenvalues: R6 R9 A29 R2 A15 1 -0.54852 0.41031 -0.15862 0.15470 -0.14864 R14 D43 R15 D12 D30 1 0.14705 0.14672 -0.14465 0.14351 0.14016 RFO step: Lambda0=3.047795391D-09 Lambda=-1.69864683D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018612 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62534 0.00000 0.00000 0.00001 0.00001 2.62535 R3 2.62532 0.00003 0.00000 0.00006 0.00006 2.62538 R4 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R5 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03334 R6 3.81778 0.00003 0.00000 0.00018 0.00018 3.81795 R7 2.02998 0.00000 0.00000 0.00003 0.00003 2.03001 R8 2.03334 -0.00001 0.00000 0.00001 0.00001 2.03335 R9 3.81734 0.00001 0.00000 0.00040 0.00040 3.81774 R10 4.51930 0.00001 0.00000 0.00093 0.00093 4.52024 R11 4.51998 0.00002 0.00000 0.00048 0.00048 4.52046 R12 4.80815 0.00003 0.00000 0.00195 0.00195 4.81010 R13 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R14 2.62533 0.00000 0.00000 0.00001 0.00001 2.62534 R15 2.62541 -0.00002 0.00000 -0.00007 -0.00007 2.62534 R16 2.03001 0.00000 0.00000 0.00002 0.00002 2.03002 R17 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R18 2.02997 0.00000 0.00000 0.00003 0.00003 2.03000 R19 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 2.06286 -0.00001 0.00000 0.00000 0.00000 2.06286 A2 2.06285 0.00000 0.00000 0.00002 0.00002 2.06287 A3 2.10305 0.00001 0.00000 0.00005 0.00005 2.10310 A4 2.07495 -0.00001 0.00000 -0.00021 -0.00021 2.07473 A5 2.07680 0.00002 0.00000 0.00031 0.00031 2.07711 A6 1.77749 0.00000 0.00000 0.00002 0.00002 1.77750 A7 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 A8 1.68343 -0.00001 0.00000 -0.00004 -0.00004 1.68339 A9 1.75526 0.00000 0.00000 -0.00012 -0.00012 1.75514 A10 2.07487 -0.00001 0.00000 -0.00016 -0.00016 2.07471 A11 2.07700 0.00000 0.00000 0.00012 0.00012 2.07712 A12 1.77774 0.00000 0.00000 -0.00012 -0.00012 1.77762 A13 1.57967 0.00000 0.00000 -0.00020 -0.00020 1.57947 A14 1.98663 0.00000 0.00000 -0.00011 -0.00011 1.98652 A15 2.14102 0.00000 0.00000 -0.00002 -0.00002 2.14101 A16 1.75488 0.00001 0.00000 0.00033 0.00033 1.75521 A17 2.06293 -0.00001 0.00000 -0.00007 -0.00007 2.06286 A18 2.06288 -0.00001 0.00000 -0.00001 -0.00001 2.06287 A19 2.10309 0.00002 0.00000 0.00003 0.00003 2.10313 A20 1.77750 0.00000 0.00000 0.00008 0.00008 1.77758 A21 1.68327 -0.00001 0.00000 -0.00003 -0.00003 1.68323 A22 1.75523 0.00001 0.00000 -0.00003 -0.00003 1.75521 A23 2.07487 -0.00001 0.00000 -0.00009 -0.00009 2.07478 A24 2.07692 0.00001 0.00000 0.00013 0.00013 2.07705 A25 1.98658 0.00000 0.00000 -0.00005 -0.00005 1.98653 A26 1.77758 0.00001 0.00000 0.00003 0.00003 1.77761 A27 1.75552 -0.00001 0.00000 -0.00023 -0.00023 1.75529 A28 1.57955 0.00001 0.00000 -0.00005 -0.00005 1.57951 A29 2.14054 0.00000 0.00000 0.00032 0.00032 2.14085 A30 1.49302 0.00000 0.00000 -0.00002 -0.00002 1.49300 A31 2.07504 -0.00002 0.00000 -0.00037 -0.00037 2.07467 A32 2.07687 0.00002 0.00000 0.00028 0.00028 2.07715 A33 1.98655 0.00000 0.00000 0.00002 0.00002 1.98656 A34 1.27497 -0.00001 0.00000 -0.00043 -0.00043 1.27454 D1 2.87099 0.00001 0.00000 -0.00014 -0.00014 2.87085 D2 0.31559 0.00000 0.00000 -0.00026 -0.00026 0.31533 D3 -1.59198 -0.00001 0.00000 -0.00025 -0.00025 -1.59223 D4 -0.62521 0.00000 0.00000 0.00012 0.00012 -0.62509 D5 3.10258 0.00000 0.00000 0.00000 0.00000 3.10258 D6 1.19501 -0.00001 0.00000 0.00001 0.00001 1.19501 D7 -2.87114 0.00000 0.00000 0.00014 0.00014 -2.87100 D8 -0.31531 -0.00001 0.00000 -0.00018 -0.00018 -0.31549 D9 1.59206 0.00000 0.00000 0.00020 0.00020 1.59225 D10 1.17070 0.00001 0.00000 0.00037 0.00037 1.17107 D11 0.62506 0.00001 0.00000 -0.00012 -0.00012 0.62494 D12 -3.10230 0.00000 0.00000 -0.00044 -0.00044 -3.10274 D13 -1.19493 0.00001 0.00000 -0.00006 -0.00006 -1.19499 D14 -1.61629 0.00001 0.00000 0.00011 0.00011 -1.61618 D15 -0.95980 0.00002 0.00000 0.00016 0.00016 -0.95964 D16 1.15823 0.00001 0.00000 0.00008 0.00008 1.15831 D17 -3.10461 0.00001 0.00000 0.00001 0.00001 -3.10460 D18 1.15836 0.00000 0.00000 -0.00007 -0.00007 1.15829 D19 -3.00680 -0.00001 0.00000 -0.00016 -0.00016 -3.00695 D20 -0.98645 -0.00001 0.00000 -0.00023 -0.00023 -0.98668 D21 -3.10448 0.00000 0.00000 -0.00014 -0.00014 -3.10461 D22 -0.98644 -0.00001 0.00000 -0.00022 -0.00022 -0.98666 D23 1.03390 -0.00002 0.00000 -0.00029 -0.00029 1.03361 D24 0.95943 -0.00001 0.00000 0.00006 0.00006 0.95949 D25 3.10432 0.00000 0.00000 0.00029 0.00029 3.10461 D26 3.10428 -0.00001 0.00000 0.00027 0.00027 3.10455 D27 -1.03402 0.00001 0.00000 0.00050 0.00050 -1.03352 D28 -1.59235 -0.00001 0.00000 0.00003 0.00003 -1.59232 D29 2.87083 0.00000 0.00000 0.00005 0.00005 2.87088 D30 0.31526 0.00001 0.00000 0.00010 0.00010 0.31535 D31 1.19511 -0.00002 0.00000 -0.00013 -0.00013 1.19497 D32 -0.62490 -0.00001 0.00000 -0.00011 -0.00011 -0.62501 D33 3.10271 0.00000 0.00000 -0.00006 -0.00006 3.10265 D34 1.59253 0.00000 0.00000 -0.00014 -0.00014 1.59239 D35 1.17126 0.00000 0.00000 -0.00005 -0.00005 1.17121 D36 -2.87118 0.00000 0.00000 0.00014 0.00014 -2.87104 D37 -0.31546 -0.00001 0.00000 0.00001 0.00001 -0.31545 D38 -1.19494 0.00001 0.00000 0.00003 0.00003 -1.19490 D39 -1.61621 0.00001 0.00000 0.00012 0.00012 -1.61608 D40 0.62454 0.00001 0.00000 0.00031 0.00031 0.62485 D41 -3.10292 0.00001 0.00000 0.00018 0.00018 -3.10274 D42 -0.29946 0.00000 0.00000 -0.00028 -0.00028 -0.29974 D43 -2.24430 -0.00001 0.00000 -0.00014 -0.00014 -2.24445 D44 1.45430 -0.00001 0.00000 -0.00011 -0.00011 1.45419 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000907 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-8.340995D-08 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) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,7) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,8) 1.076 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0203 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0742 -DE/DX = 0.0 ! ! R8 R(4,6) 1.076 -DE/DX = 0.0 ! ! R9 R(4,12) 2.02 -DE/DX = 0.0 ! ! R10 R(4,13) 2.3915 -DE/DX = 0.0 ! ! R11 R(5,12) 2.3919 -DE/DX = 0.0 ! ! R12 R(6,13) 2.5444 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0742 -DE/DX = 0.0 ! ! R17 R(11,16) 1.076 -DE/DX = 0.0 ! ! R18 R(12,13) 1.0742 -DE/DX = 0.0 ! ! R19 R(12,14) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1933 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1924 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.4957 -DE/DX = 0.0 ! ! A4 A(1,3,7) 118.8858 -DE/DX = 0.0 ! ! A5 A(1,3,8) 118.9919 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8424 -DE/DX = 0.0 ! ! A7 A(7,3,8) 113.8203 -DE/DX = 0.0 ! ! A8 A(7,3,11) 96.4535 -DE/DX = 0.0 ! ! A9 A(8,3,11) 100.5687 -DE/DX = 0.0 ! ! A10 A(1,4,5) 118.8814 -DE/DX = 0.0 ! ! A11 A(1,4,6) 119.0035 -DE/DX = 0.0 ! ! A12 A(1,4,12) 101.8572 -DE/DX = 0.0 ! ! A13 A(1,4,13) 90.5083 -DE/DX = 0.0 ! ! A14 A(5,4,6) 113.8256 -DE/DX = 0.0 ! ! A15 A(5,4,13) 122.6716 -DE/DX = 0.0 ! ! A16 A(6,4,12) 100.5471 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.1971 -DE/DX = 0.0 ! ! A18 A(10,9,12) 118.1944 -DE/DX = 0.0 ! ! A19 A(11,9,12) 120.4983 -DE/DX = 0.0 ! ! A20 A(3,11,9) 101.8434 -DE/DX = 0.0 ! ! A21 A(3,11,15) 96.4441 -DE/DX = 0.0 ! ! A22 A(3,11,16) 100.5675 -DE/DX = 0.0 ! ! A23 A(9,11,15) 118.8815 -DE/DX = 0.0 ! ! A24 A(9,11,16) 118.9988 -DE/DX = 0.0 ! ! A25 A(15,11,16) 113.8227 -DE/DX = 0.0 ! ! A26 A(4,12,9) 101.8478 -DE/DX = 0.0 ! ! A27 A(4,12,14) 100.5839 -DE/DX = 0.0 ! ! A28 A(5,12,9) 90.5018 -DE/DX = 0.0 ! ! A29 A(5,12,13) 122.6437 -DE/DX = 0.0 ! ! A30 A(5,12,14) 85.5436 -DE/DX = 0.0 ! ! A31 A(9,12,13) 118.8911 -DE/DX = 0.0 ! ! A32 A(9,12,14) 118.9961 -DE/DX = 0.0 ! ! A33 A(13,12,14) 113.8208 -DE/DX = 0.0 ! ! A34 A(6,13,12) 73.0502 -DE/DX = 0.0 ! ! D1 D(2,1,3,7) 164.4956 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 18.0819 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2137 -DE/DX = 0.0 ! ! D4 D(4,1,3,7) -35.8218 -DE/DX = 0.0 ! ! D5 D(4,1,3,8) 177.7646 -DE/DX = 0.0 ! ! D6 D(4,1,3,11) 68.469 -DE/DX = 0.0 ! ! D7 D(2,1,4,5) -164.504 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -18.0658 -DE/DX = 0.0 ! ! D9 D(2,1,4,12) 91.2181 -DE/DX = 0.0 ! ! D10 D(2,1,4,13) 67.076 -DE/DX = 0.0 ! ! D11 D(3,1,4,5) 35.8131 -DE/DX = 0.0 ! ! D12 D(3,1,4,6) -177.7487 -DE/DX = 0.0 ! ! D13 D(3,1,4,12) -68.4647 -DE/DX = 0.0 ! ! D14 D(3,1,4,13) -92.6069 -DE/DX = 0.0 ! ! D15 D(1,3,11,9) -54.9924 -DE/DX = 0.0 ! ! D16 D(1,3,11,15) 66.3619 -DE/DX = 0.0 ! ! D17 D(1,3,11,16) -177.8808 -DE/DX = 0.0 ! ! D18 D(7,3,11,9) 66.369 -DE/DX = 0.0 ! ! D19 D(7,3,11,15) -172.2767 -DE/DX = 0.0 ! ! D20 D(7,3,11,16) -56.5194 -DE/DX = 0.0 ! ! D21 D(8,3,11,9) -177.8734 -DE/DX = 0.0 ! ! D22 D(8,3,11,15) -56.5191 -DE/DX = 0.0 ! ! D23 D(8,3,11,16) 59.2382 -DE/DX = 0.0 ! ! D24 D(1,4,12,9) 54.9714 -DE/DX = 0.0 ! ! D25 D(1,4,12,14) 177.8645 -DE/DX = 0.0 ! ! D26 D(6,4,12,9) 177.8622 -DE/DX = 0.0 ! ! D27 D(6,4,12,14) -59.2447 -DE/DX = 0.0 ! ! D28 D(10,9,11,3) -91.2349 -DE/DX = 0.0 ! ! D29 D(10,9,11,15) 164.4865 -DE/DX = 0.0 ! ! D30 D(10,9,11,16) 18.0628 -DE/DX = 0.0 ! ! D31 D(12,9,11,3) 68.4746 -DE/DX = 0.0 ! ! D32 D(12,9,11,15) -35.8041 -DE/DX = 0.0 ! ! D33 D(12,9,11,16) 177.7722 -DE/DX = 0.0 ! ! D34 D(10,9,12,4) 91.2452 -DE/DX = 0.0 ! ! D35 D(10,9,12,5) 67.1081 -DE/DX = 0.0 ! ! D36 D(10,9,12,13) -164.5064 -DE/DX = 0.0 ! ! D37 D(10,9,12,14) -18.0743 -DE/DX = 0.0 ! ! D38 D(11,9,12,4) -68.4648 -DE/DX = 0.0 ! ! D39 D(11,9,12,5) -92.6019 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) 35.7836 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) -177.7842 -DE/DX = 0.0 ! ! D42 D(5,12,13,6) -17.158 -DE/DX = 0.0 ! ! D43 D(9,12,13,6) -128.589 -DE/DX = 0.0 ! ! D44 D(14,12,13,6) 83.3253 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150940 -0.102139 0.464706 2 1 0 0.143180 -0.198824 1.536174 3 6 0 -0.135949 1.141435 -0.084199 4 6 0 0.026304 -1.255734 -0.299309 5 1 0 0.280653 -1.217308 -1.342276 6 1 0 0.219343 -2.209281 0.160313 7 1 0 0.108828 1.322945 -1.114310 8 1 0 -0.066301 2.015441 0.539536 9 6 0 -2.260932 -0.124466 -1.106749 10 1 0 -2.253545 -0.027683 -2.178206 11 6 0 -2.136484 1.029051 -0.342572 12 6 0 -1.973954 -1.368137 -0.558025 13 1 0 -2.218180 -1.549733 0.472176 14 1 0 -2.043756 -2.242118 -1.181769 15 1 0 -2.390773 0.990425 0.700415 16 1 0 -2.329984 1.982567 -0.802060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389272 2.121277 0.000000 4 C 1.389257 2.121254 2.412264 0.000000 5 H 2.127348 3.056417 2.705547 1.074221 0.000000 6 H 2.130113 2.437362 3.378360 1.075996 1.801540 7 H 2.127423 3.056473 1.074240 2.705666 2.556243 8 H 2.130009 2.437240 1.076003 3.378287 3.756629 9 C 2.878732 3.573559 2.676503 2.676411 2.776586 10 H 3.573804 4.423822 3.199362 3.199387 2.921669 11 C 2.676490 3.199099 2.020280 3.146390 3.447911 12 C 2.676547 3.199253 3.146541 2.020049 2.391872 13 H 2.776385 2.921142 3.447843 2.391513 3.105948 14 H 3.479523 4.042889 4.036436 2.456997 2.545364 15 H 2.776610 2.921254 2.392207 3.447744 4.022833 16 H 3.479322 4.042567 2.456953 4.036267 4.164908 6 7 8 9 10 6 H 0.000000 7 H 3.756794 0.000000 8 H 4.251315 1.801507 0.000000 9 C 3.479032 2.776836 3.479348 0.000000 10 H 4.042675 2.921794 4.042835 1.075844 0.000000 11 C 4.036039 2.392359 2.456977 1.389264 2.121306 12 C 2.456437 3.448094 4.036381 1.389306 2.121315 13 H 2.544363 4.022957 4.164803 2.127491 3.056536 14 H 2.631326 4.165074 5.000003 2.130081 2.437339 15 H 4.164437 3.106735 2.545527 2.127365 3.056441 16 H 4.999682 2.545664 2.631581 2.130069 2.437361 11 12 13 14 15 11 C 0.000000 12 C 2.412331 0.000000 13 H 2.705663 1.074215 0.000000 14 H 3.378372 1.075999 1.801487 0.000000 15 H 1.074233 2.705591 2.556224 3.756644 0.000000 16 H 1.075995 3.378391 3.756770 4.251361 1.801519 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 -1.412356 0.001247 0.277638 2 1 0 -1.804073 0.001561 1.279640 3 6 0 -0.978031 -1.205270 -0.256923 4 6 0 -0.975733 1.206993 -0.256752 5 1 0 -0.821428 1.278847 -1.317402 6 1 0 -1.298327 2.126846 0.198847 7 1 0 -0.823973 -1.277394 -1.317609 8 1 0 -1.302706 -2.124467 0.198541 9 6 0 1.412308 -0.001312 -0.277668 10 1 0 1.804364 -0.001750 -1.279533 11 6 0 0.975801 -1.207007 0.256950 12 6 0 0.977971 1.205324 0.256704 13 1 0 0.823373 1.277562 1.317278 14 1 0 1.302792 2.124486 -0.198714 15 1 0 0.821439 -1.278661 1.317617 16 1 0 1.298773 -2.126874 -0.198351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907693 4.0346201 2.4720577 ********************************************************************** 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 -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15032 -1.10057 -1.03223 -0.95526 -0.87200 Alpha occ. eigenvalues -- -0.76461 -0.74766 -0.65470 -0.63080 -0.60687 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50796 -0.50755 -0.50294 Alpha occ. eigenvalues -- -0.47903 -0.33715 -0.28102 Alpha virt. eigenvalues -- 0.14413 0.20686 0.28000 0.28799 0.30968 Alpha virt. eigenvalues -- 0.32785 0.33098 0.34112 0.37754 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41870 0.53027 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57354 0.88003 0.88849 0.89376 Alpha virt. eigenvalues -- 0.93600 0.97941 0.98262 1.06953 1.07133 Alpha virt. eigenvalues -- 1.07494 1.09162 1.12133 1.14696 1.20029 Alpha virt. eigenvalues -- 1.26122 1.28950 1.29577 1.31546 1.33176 Alpha virt. eigenvalues -- 1.34294 1.38374 1.40633 1.41957 1.43378 Alpha virt. eigenvalues -- 1.45975 1.48850 1.61268 1.62748 1.67701 Alpha virt. eigenvalues -- 1.77734 1.95859 2.00073 2.28246 2.30826 Alpha virt. eigenvalues -- 2.75432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303885 0.407710 0.438473 0.438426 -0.049707 -0.044488 2 H 0.407710 0.468719 -0.042374 -0.042380 0.002273 -0.002377 3 C 0.438473 -0.042374 5.373222 -0.112896 0.000556 0.003387 4 C 0.438426 -0.042380 -0.112896 5.373426 0.397095 0.387639 5 H -0.049707 0.002273 0.000556 0.397095 0.474346 -0.024062 6 H -0.044488 -0.002377 0.003387 0.387639 -0.024062 0.471765 7 H -0.049700 0.002273 0.397088 0.000555 0.001854 -0.000042 8 H -0.044506 -0.002380 0.387636 0.003389 -0.000042 -0.000062 9 C -0.052717 0.000010 -0.055841 -0.055870 -0.006395 0.001086 10 H 0.000010 0.000004 0.000218 0.000216 0.000398 -0.000016 11 C -0.055866 0.000217 0.093283 -0.018459 0.000461 0.000187 12 C -0.055865 0.000217 -0.018449 0.093283 -0.021029 -0.010578 13 H -0.006396 0.000399 0.000462 -0.021054 0.000962 -0.000566 14 H 0.001085 -0.000016 0.000187 -0.010550 -0.000564 -0.000293 15 H -0.006394 0.000398 -0.021009 0.000461 -0.000005 -0.000011 16 H 0.001085 -0.000016 -0.010549 0.000187 -0.000011 0.000000 7 8 9 10 11 12 1 C -0.049700 -0.044506 -0.052717 0.000010 -0.055866 -0.055865 2 H 0.002273 -0.002380 0.000010 0.000004 0.000217 0.000217 3 C 0.397088 0.387636 -0.055841 0.000218 0.093283 -0.018449 4 C 0.000555 0.003389 -0.055870 0.000216 -0.018459 0.093283 5 H 0.001854 -0.000042 -0.006395 0.000398 0.000461 -0.021029 6 H -0.000042 -0.000062 0.001086 -0.000016 0.000187 -0.010578 7 H 0.474356 -0.024073 -0.006390 0.000397 -0.021003 0.000460 8 H -0.024073 0.471789 0.001085 -0.000016 -0.010555 0.000187 9 C -0.006390 0.001085 5.303846 0.407703 0.438456 0.438425 10 H 0.000397 -0.000016 0.407703 0.468668 -0.042361 -0.042367 11 C -0.021003 -0.010555 0.438456 -0.042361 5.373256 -0.112864 12 C 0.000460 0.000187 0.438425 -0.042367 -0.112864 5.373382 13 H -0.000005 -0.000011 -0.049687 0.002272 0.000559 0.397095 14 H -0.000011 0.000000 -0.044496 -0.002377 0.003386 0.387643 15 H 0.000958 -0.000563 -0.049714 0.002272 0.397104 0.000554 16 H -0.000562 -0.000293 -0.044498 -0.002378 0.387639 0.003387 13 14 15 16 1 C -0.006396 0.001085 -0.006394 0.001085 2 H 0.000399 -0.000016 0.000398 -0.000016 3 C 0.000462 0.000187 -0.021009 -0.010549 4 C -0.021054 -0.010550 0.000461 0.000187 5 H 0.000962 -0.000564 -0.000005 -0.000011 6 H -0.000566 -0.000293 -0.000011 0.000000 7 H -0.000005 -0.000011 0.000958 -0.000562 8 H -0.000011 0.000000 -0.000563 -0.000293 9 C -0.049687 -0.044496 -0.049714 -0.044498 10 H 0.002272 -0.002377 0.002272 -0.002378 11 C 0.000559 0.003386 0.397104 0.387639 12 C 0.397095 0.387643 0.000554 0.003387 13 H 0.474342 -0.024071 0.001852 -0.000042 14 H -0.024071 0.471768 -0.000042 -0.000062 15 H 0.001852 -0.000042 0.474350 -0.024070 16 H -0.000042 -0.000062 -0.024070 0.471764 Mulliken charges: 1 1 C -0.225036 2 H 0.207323 3 C -0.433396 4 C -0.433467 5 H 0.223871 6 H 0.218432 7 H 0.223845 8 H 0.218415 9 C -0.225002 10 H 0.207357 11 C -0.433440 12 C -0.433483 13 H 0.223891 14 H 0.218412 15 H 0.223857 16 H 0.218421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017712 3 C 0.008865 4 C 0.008836 9 C -0.017646 11 C 0.008837 12 C 0.008820 Electronic spatial extent (au): = 569.8237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= 0.0000 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3769 YY= -35.6429 ZZ= -36.8754 XY= 0.0089 XZ= -2.0271 YZ= 0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4119 YY= 3.3222 ZZ= 2.0897 XY= 0.0089 XZ= -2.0271 YZ= 0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0073 YYY= 0.0008 ZZZ= -0.0003 XYY= 0.0019 XXY= -0.0030 XXZ= -0.0031 XZZ= -0.0010 YZZ= -0.0003 YYZ= 0.0014 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5542 YYYY= -308.2256 ZZZZ= -86.4979 XXXY= 0.0625 XXXZ= -13.2408 YYYX= 0.0209 YYYZ= 0.0148 ZZZX= -2.6579 ZZZY= 0.0036 XXYY= -111.4733 XXZZ= -73.4503 YYZZ= -68.8202 XXYZ= 0.0040 YYXZ= -4.0278 ZZXY= 0.0016 N-N= 2.317702019534D+02 E-N=-1.001881616536D+03 KE= 2.312271861785D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RHF|3-21G|C6H10|JS4211|26-Nov-2013| 0||# opt=(calcfc,ts,noeigen) freq rhf/3-21g geom=connectivity||JS_CHAI R_ts_opt||0,1|C,0.150940172,-0.102138958,0.4647057571|H,0.1431801278,- 0.1988241587,1.5361740322|C,-0.1359486009,1.1414347712,-0.0841988205|C ,0.0263040882,-1.2557344831,-0.2993089342|H,0.2806532446,-1.2173077846 ,-1.3422762789|H,0.219342967,-2.2092813853,0.1603131223|H,0.1088277948 ,1.3229454113,-1.1143099819|H,-0.0663013498,2.0154408118,0.5395363012| C,-2.2609317569,-0.1244660978,-1.1067492653|H,-2.2535453265,-0.0276825 7,-2.1782060304|C,-2.1364841856,1.0290505694,-0.3425721423|C,-1.973953 8086,-1.368136557,-0.5580248606|H,-2.2181804805,-1.5497327422,0.472175 6012|H,-2.0437558295,-2.2421181153,-1.1817690577|H,-2.3907730064,0.990 4249928,0.7004147626|H,-2.3299838197,1.9825674155,-0.8020597947||Versi on=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=6.884e-009|RMSF=2.9 05e-005|Dipole=-0.0002467,0.0000075,-0.0001092|Quadrupole=-4.2641493,2 .4444681,1.8196812,-0.3778179,-0.8634526,-0.0003668|PG=C01 [X(C6H10)]| |@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 10:50:14 2013. 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_chair_ts_OPTFREQ.chk" --------------- JS_CHAIR_ts_opt --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.150940172,-0.102138958,0.4647057571 H,0,0.1431801278,-0.1988241587,1.5361740322 C,0,-0.1359486009,1.1414347712,-0.0841988205 C,0,0.0263040882,-1.2557344831,-0.2993089342 H,0,0.2806532446,-1.2173077846,-1.3422762789 H,0,0.219342967,-2.2092813853,0.1603131223 H,0,0.1088277948,1.3229454113,-1.1143099819 H,0,-0.0663013498,2.0154408118,0.5395363012 C,0,-2.2609317569,-0.1244660978,-1.1067492653 H,0,-2.2535453265,-0.02768257,-2.1782060304 C,0,-2.1364841856,1.0290505694,-0.3425721423 C,0,-1.9739538086,-1.368136557,-0.5580248606 H,0,-2.2181804805,-1.5497327422,0.4721756012 H,0,-2.0437558295,-2.2421181153,-1.1817690577 H,0,-2.3907730064,0.9904249928,0.7004147626 H,0,-2.3299838197,1.9825674155,-0.8020597947 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) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,7) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0203 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.076 calculate D2E/DX2 analytically ! ! R9 R(4,12) 2.02 calculate D2E/DX2 analytically ! ! R10 R(4,13) 2.3915 calculate D2E/DX2 analytically ! ! R11 R(5,12) 2.3919 calculate D2E/DX2 analytically ! ! R12 R(6,13) 2.5444 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.076 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1933 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.1924 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.4957 calculate D2E/DX2 analytically ! ! A4 A(1,3,7) 118.8858 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 118.9919 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8424 calculate D2E/DX2 analytically ! ! A7 A(7,3,8) 113.8203 calculate D2E/DX2 analytically ! ! A8 A(7,3,11) 96.4535 calculate D2E/DX2 analytically ! ! A9 A(8,3,11) 100.5687 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 118.8814 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 119.0035 calculate D2E/DX2 analytically ! ! A12 A(1,4,12) 101.8572 calculate D2E/DX2 analytically ! ! A13 A(1,4,13) 90.5083 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 113.8256 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 122.6716 calculate D2E/DX2 analytically ! ! A16 A(6,4,12) 100.5471 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 118.1971 calculate D2E/DX2 analytically ! ! A18 A(10,9,12) 118.1944 calculate D2E/DX2 analytically ! ! A19 A(11,9,12) 120.4983 calculate D2E/DX2 analytically ! ! A20 A(3,11,9) 101.8434 calculate D2E/DX2 analytically ! ! A21 A(3,11,15) 96.4441 calculate D2E/DX2 analytically ! ! A22 A(3,11,16) 100.5675 calculate D2E/DX2 analytically ! ! A23 A(9,11,15) 118.8815 calculate D2E/DX2 analytically ! ! A24 A(9,11,16) 118.9988 calculate D2E/DX2 analytically ! ! A25 A(15,11,16) 113.8227 calculate D2E/DX2 analytically ! ! A26 A(4,12,9) 101.8478 calculate D2E/DX2 analytically ! ! A27 A(4,12,14) 100.5839 calculate D2E/DX2 analytically ! ! A28 A(5,12,9) 90.5018 calculate D2E/DX2 analytically ! ! A29 A(5,12,13) 122.6437 calculate D2E/DX2 analytically ! ! A30 A(5,12,14) 85.5436 calculate D2E/DX2 analytically ! ! A31 A(9,12,13) 118.8911 calculate D2E/DX2 analytically ! ! A32 A(9,12,14) 118.9961 calculate D2E/DX2 analytically ! ! A33 A(13,12,14) 113.8208 calculate D2E/DX2 analytically ! ! A34 A(6,13,12) 73.0502 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,7) 164.4956 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 18.0819 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.2137 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,7) -35.8218 calculate D2E/DX2 analytically ! ! D5 D(4,1,3,8) 177.7646 calculate D2E/DX2 analytically ! ! D6 D(4,1,3,11) 68.469 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,5) -164.504 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -18.0658 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,12) 91.2181 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,13) 67.076 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,5) 35.8131 calculate D2E/DX2 analytically ! ! D12 D(3,1,4,6) -177.7487 calculate D2E/DX2 analytically ! ! D13 D(3,1,4,12) -68.4647 calculate D2E/DX2 analytically ! ! D14 D(3,1,4,13) -92.6069 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,9) -54.9924 calculate D2E/DX2 analytically ! ! D16 D(1,3,11,15) 66.3619 calculate D2E/DX2 analytically ! ! D17 D(1,3,11,16) -177.8808 calculate D2E/DX2 analytically ! ! D18 D(7,3,11,9) 66.369 calculate D2E/DX2 analytically ! ! D19 D(7,3,11,15) -172.2767 calculate D2E/DX2 analytically ! ! D20 D(7,3,11,16) -56.5194 calculate D2E/DX2 analytically ! ! D21 D(8,3,11,9) -177.8734 calculate D2E/DX2 analytically ! ! D22 D(8,3,11,15) -56.5191 calculate D2E/DX2 analytically ! ! D23 D(8,3,11,16) 59.2382 calculate D2E/DX2 analytically ! ! D24 D(1,4,12,9) 54.9714 calculate D2E/DX2 analytically ! ! D25 D(1,4,12,14) 177.8645 calculate D2E/DX2 analytically ! ! D26 D(6,4,12,9) 177.8622 calculate D2E/DX2 analytically ! ! D27 D(6,4,12,14) -59.2447 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,3) -91.2349 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,15) 164.4865 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,16) 18.0628 calculate D2E/DX2 analytically ! ! D31 D(12,9,11,3) 68.4746 calculate D2E/DX2 analytically ! ! D32 D(12,9,11,15) -35.8041 calculate D2E/DX2 analytically ! ! D33 D(12,9,11,16) 177.7722 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,4) 91.2452 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,5) 67.1081 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,13) -164.5064 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,14) -18.0743 calculate D2E/DX2 analytically ! ! D38 D(11,9,12,4) -68.4648 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,5) -92.6019 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) 35.7836 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) -177.7842 calculate D2E/DX2 analytically ! ! D42 D(5,12,13,6) -17.158 calculate D2E/DX2 analytically ! ! D43 D(9,12,13,6) -128.589 calculate D2E/DX2 analytically ! ! D44 D(14,12,13,6) 83.3253 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 0.150940 -0.102139 0.464706 2 1 0 0.143180 -0.198824 1.536174 3 6 0 -0.135949 1.141435 -0.084199 4 6 0 0.026304 -1.255734 -0.299309 5 1 0 0.280653 -1.217308 -1.342276 6 1 0 0.219343 -2.209281 0.160313 7 1 0 0.108828 1.322945 -1.114310 8 1 0 -0.066301 2.015441 0.539536 9 6 0 -2.260932 -0.124466 -1.106749 10 1 0 -2.253545 -0.027683 -2.178206 11 6 0 -2.136484 1.029051 -0.342572 12 6 0 -1.973954 -1.368137 -0.558025 13 1 0 -2.218180 -1.549733 0.472176 14 1 0 -2.043756 -2.242118 -1.181769 15 1 0 -2.390773 0.990425 0.700415 16 1 0 -2.329984 1.982567 -0.802060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389272 2.121277 0.000000 4 C 1.389257 2.121254 2.412264 0.000000 5 H 2.127348 3.056417 2.705547 1.074221 0.000000 6 H 2.130113 2.437362 3.378360 1.075996 1.801540 7 H 2.127423 3.056473 1.074240 2.705666 2.556243 8 H 2.130009 2.437240 1.076003 3.378287 3.756629 9 C 2.878732 3.573559 2.676503 2.676411 2.776586 10 H 3.573804 4.423822 3.199362 3.199387 2.921669 11 C 2.676490 3.199099 2.020280 3.146390 3.447911 12 C 2.676547 3.199253 3.146541 2.020049 2.391872 13 H 2.776385 2.921142 3.447843 2.391513 3.105948 14 H 3.479523 4.042889 4.036436 2.456997 2.545364 15 H 2.776610 2.921254 2.392207 3.447744 4.022833 16 H 3.479322 4.042567 2.456953 4.036267 4.164908 6 7 8 9 10 6 H 0.000000 7 H 3.756794 0.000000 8 H 4.251315 1.801507 0.000000 9 C 3.479032 2.776836 3.479348 0.000000 10 H 4.042675 2.921794 4.042835 1.075844 0.000000 11 C 4.036039 2.392359 2.456977 1.389264 2.121306 12 C 2.456437 3.448094 4.036381 1.389306 2.121315 13 H 2.544363 4.022957 4.164803 2.127491 3.056536 14 H 2.631326 4.165074 5.000003 2.130081 2.437339 15 H 4.164437 3.106735 2.545527 2.127365 3.056441 16 H 4.999682 2.545664 2.631581 2.130069 2.437361 11 12 13 14 15 11 C 0.000000 12 C 2.412331 0.000000 13 H 2.705663 1.074215 0.000000 14 H 3.378372 1.075999 1.801487 0.000000 15 H 1.074233 2.705591 2.556224 3.756644 0.000000 16 H 1.075995 3.378391 3.756770 4.251361 1.801519 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 -1.412356 0.001247 0.277638 2 1 0 -1.804073 0.001561 1.279640 3 6 0 -0.978031 -1.205270 -0.256923 4 6 0 -0.975733 1.206993 -0.256752 5 1 0 -0.821428 1.278847 -1.317402 6 1 0 -1.298327 2.126846 0.198847 7 1 0 -0.823973 -1.277394 -1.317609 8 1 0 -1.302706 -2.124467 0.198541 9 6 0 1.412308 -0.001312 -0.277668 10 1 0 1.804364 -0.001750 -1.279533 11 6 0 0.975801 -1.207007 0.256950 12 6 0 0.977971 1.205324 0.256704 13 1 0 0.823373 1.277562 1.317278 14 1 0 1.302792 2.124486 -0.198714 15 1 0 0.821439 -1.278661 1.317617 16 1 0 1.298773 -2.126874 -0.198351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907693 4.0346201 2.4720577 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 231.7702019534 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_chair_ts_OPTFREQ.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) = -231.619322369 A.U. after 1 cycles NFock= 1 Conv=0.23D-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 3.36D+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= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.12D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.71D-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= 4.65D-08 6.65D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.20D-10 5.50D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.37D-11 1.12D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.48D-12 3.51D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.08D-14 7.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-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= 1.45D+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= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15032 -1.10057 -1.03223 -0.95526 -0.87200 Alpha occ. eigenvalues -- -0.76461 -0.74766 -0.65470 -0.63080 -0.60687 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50796 -0.50755 -0.50294 Alpha occ. eigenvalues -- -0.47903 -0.33715 -0.28102 Alpha virt. eigenvalues -- 0.14413 0.20686 0.28000 0.28799 0.30968 Alpha virt. eigenvalues -- 0.32785 0.33098 0.34112 0.37754 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41870 0.53027 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57354 0.88003 0.88849 0.89376 Alpha virt. eigenvalues -- 0.93600 0.97941 0.98262 1.06953 1.07133 Alpha virt. eigenvalues -- 1.07494 1.09162 1.12133 1.14696 1.20029 Alpha virt. eigenvalues -- 1.26122 1.28950 1.29577 1.31546 1.33176 Alpha virt. eigenvalues -- 1.34294 1.38374 1.40633 1.41957 1.43378 Alpha virt. eigenvalues -- 1.45975 1.48850 1.61268 1.62748 1.67701 Alpha virt. eigenvalues -- 1.77734 1.95859 2.00073 2.28246 2.30826 Alpha virt. eigenvalues -- 2.75432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303885 0.407710 0.438473 0.438426 -0.049707 -0.044488 2 H 0.407710 0.468719 -0.042374 -0.042380 0.002273 -0.002377 3 C 0.438473 -0.042374 5.373222 -0.112896 0.000556 0.003387 4 C 0.438426 -0.042380 -0.112896 5.373427 0.397095 0.387639 5 H -0.049707 0.002273 0.000556 0.397095 0.474346 -0.024062 6 H -0.044488 -0.002377 0.003387 0.387639 -0.024062 0.471765 7 H -0.049700 0.002273 0.397088 0.000555 0.001854 -0.000042 8 H -0.044506 -0.002380 0.387636 0.003389 -0.000042 -0.000062 9 C -0.052717 0.000010 -0.055841 -0.055870 -0.006395 0.001086 10 H 0.000010 0.000004 0.000218 0.000216 0.000398 -0.000016 11 C -0.055866 0.000217 0.093283 -0.018459 0.000461 0.000187 12 C -0.055865 0.000217 -0.018449 0.093283 -0.021029 -0.010578 13 H -0.006396 0.000399 0.000462 -0.021054 0.000962 -0.000566 14 H 0.001085 -0.000016 0.000187 -0.010550 -0.000564 -0.000293 15 H -0.006394 0.000398 -0.021009 0.000461 -0.000005 -0.000011 16 H 0.001085 -0.000016 -0.010549 0.000187 -0.000011 0.000000 7 8 9 10 11 12 1 C -0.049700 -0.044506 -0.052717 0.000010 -0.055866 -0.055865 2 H 0.002273 -0.002380 0.000010 0.000004 0.000217 0.000217 3 C 0.397088 0.387636 -0.055841 0.000218 0.093283 -0.018449 4 C 0.000555 0.003389 -0.055870 0.000216 -0.018459 0.093283 5 H 0.001854 -0.000042 -0.006395 0.000398 0.000461 -0.021029 6 H -0.000042 -0.000062 0.001086 -0.000016 0.000187 -0.010578 7 H 0.474356 -0.024073 -0.006390 0.000397 -0.021003 0.000460 8 H -0.024073 0.471789 0.001085 -0.000016 -0.010555 0.000187 9 C -0.006390 0.001085 5.303846 0.407703 0.438456 0.438425 10 H 0.000397 -0.000016 0.407703 0.468668 -0.042361 -0.042367 11 C -0.021003 -0.010555 0.438456 -0.042361 5.373256 -0.112864 12 C 0.000460 0.000187 0.438425 -0.042367 -0.112864 5.373382 13 H -0.000005 -0.000011 -0.049687 0.002272 0.000559 0.397095 14 H -0.000011 0.000000 -0.044496 -0.002377 0.003386 0.387643 15 H 0.000958 -0.000563 -0.049714 0.002272 0.397104 0.000554 16 H -0.000562 -0.000293 -0.044498 -0.002378 0.387639 0.003387 13 14 15 16 1 C -0.006396 0.001085 -0.006394 0.001085 2 H 0.000399 -0.000016 0.000398 -0.000016 3 C 0.000462 0.000187 -0.021009 -0.010549 4 C -0.021054 -0.010550 0.000461 0.000187 5 H 0.000962 -0.000564 -0.000005 -0.000011 6 H -0.000566 -0.000293 -0.000011 0.000000 7 H -0.000005 -0.000011 0.000958 -0.000562 8 H -0.000011 0.000000 -0.000563 -0.000293 9 C -0.049687 -0.044496 -0.049714 -0.044498 10 H 0.002272 -0.002377 0.002272 -0.002378 11 C 0.000559 0.003386 0.397104 0.387639 12 C 0.397095 0.387643 0.000554 0.003387 13 H 0.474342 -0.024071 0.001852 -0.000042 14 H -0.024071 0.471768 -0.000042 -0.000062 15 H 0.001852 -0.000042 0.474350 -0.024070 16 H -0.000042 -0.000062 -0.024070 0.471764 Mulliken charges: 1 1 C -0.225036 2 H 0.207323 3 C -0.433396 4 C -0.433467 5 H 0.223871 6 H 0.218432 7 H 0.223845 8 H 0.218415 9 C -0.225002 10 H 0.207357 11 C -0.433440 12 C -0.433483 13 H 0.223891 14 H 0.218412 15 H 0.223857 16 H 0.218421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017712 3 C 0.008865 4 C 0.008836 9 C -0.017646 11 C 0.008837 12 C 0.008820 APT charges: 1 1 C -0.212623 2 H 0.027464 3 C 0.084382 4 C 0.084204 5 H -0.009696 6 H 0.018032 7 H -0.009719 8 H 0.018006 9 C -0.212445 10 H 0.027473 11 C 0.084083 12 C 0.084143 13 H -0.009685 14 H 0.018025 15 H -0.009702 16 H 0.018058 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185160 3 C 0.092669 4 C 0.092540 9 C -0.184972 11 C 0.092440 12 C 0.092482 Electronic spatial extent (au): = 569.8237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= 0.0000 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3769 YY= -35.6429 ZZ= -36.8754 XY= 0.0089 XZ= -2.0271 YZ= 0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4119 YY= 3.3222 ZZ= 2.0897 XY= 0.0089 XZ= -2.0271 YZ= 0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0073 YYY= 0.0008 ZZZ= -0.0003 XYY= 0.0019 XXY= -0.0030 XXZ= -0.0031 XZZ= -0.0010 YZZ= -0.0003 YYZ= 0.0014 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5542 YYYY= -308.2256 ZZZZ= -86.4979 XXXY= 0.0625 XXXZ= -13.2408 YYYX= 0.0209 YYYZ= 0.0148 ZZZX= -2.6579 ZZZY= 0.0036 XXYY= -111.4733 XXZZ= -73.4503 YYZZ= -68.8202 XXYZ= 0.0040 YYXZ= -4.0278 ZZXY= 0.0016 N-N= 2.317702019534D+02 E-N=-1.001881616681D+03 KE= 2.312271862286D+02 Exact polarizability: 64.155 0.009 70.934 -5.807 0.006 49.762 Approx polarizability: 63.865 0.007 69.182 -7.402 0.008 45.876 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 --- -817.9693 -5.0351 -3.6927 0.0002 0.0006 0.0009 Low frequencies --- 1.9716 209.5532 396.2210 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0512350 2.5579894 0.4526481 Diagonal vibrational hyperpolarizability: 0.0379564 0.0084593 -0.0076425 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 -- -817.9693 209.5532 396.2210 Red. masses -- 9.8847 2.2189 6.7671 Frc consts -- 3.8966 0.0574 0.6259 IR Inten -- 5.8675 1.5777 0.0000 Raman Activ -- 0.0000 0.0000 16.8987 Depolar (P) -- 0.4383 0.6285 0.3847 Depolar (U) -- 0.6095 0.7718 0.5556 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 0.03 3 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 4 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 5 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 6 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.24 -0.01 0.02 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 -0.04 11 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 12 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 13 1 -0.20 -0.04 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 14 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 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 -- 419.2808 422.0716 497.1030 Red. masses -- 4.3763 1.9980 1.8038 Frc consts -- 0.4533 0.2097 0.2626 IR Inten -- 0.0007 6.3583 0.0000 Raman Activ -- 17.2108 0.0018 3.8787 Depolar (P) -- 0.7500 0.7449 0.5422 Depolar (U) -- 0.8571 0.8538 0.7032 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 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 5 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 6 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 7 1 0.26 0.22 0.05 -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 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 12 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 13 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 14 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 15 1 0.26 -0.23 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 -- 528.1884 574.9567 876.2398 Red. masses -- 1.5774 2.6373 1.6022 Frc consts -- 0.2593 0.5137 0.7248 IR Inten -- 1.2915 0.0000 171.1913 Raman Activ -- 0.0000 36.2214 0.0463 Depolar (P) -- 0.7114 0.7495 0.7238 Depolar (U) -- 0.8314 0.8568 0.8398 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 0.14 0.00 0.01 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.30 0.00 -0.16 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 4 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.13 -0.03 0.03 6 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.34 -0.03 -0.10 7 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.13 0.03 0.03 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.34 0.03 -0.10 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.16 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.36 0.00 -0.19 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.03 0.01 12 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.03 0.01 13 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.15 0.04 0.03 14 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.38 0.03 -0.12 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.15 -0.04 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.38 -0.03 -0.13 10 11 12 A A A Frequencies -- 876.6768 905.3840 909.7621 Red. masses -- 1.3923 1.1816 1.1448 Frc consts -- 0.6305 0.5707 0.5583 IR Inten -- 0.8177 30.1958 0.0031 Raman Activ -- 9.6994 0.0001 0.7398 Depolar (P) -- 0.7221 0.7442 0.7500 Depolar (U) -- 0.8386 0.8533 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 0.44 0.00 0.17 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 0.01 0.04 -0.02 0.02 0.04 0.01 0.02 0.03 -0.04 4 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 5 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 6 1 0.33 -0.02 0.16 -0.42 -0.02 -0.16 -0.21 0.11 -0.26 7 1 -0.15 -0.06 -0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 8 1 0.33 0.02 0.16 0.42 -0.02 0.16 0.21 0.11 0.26 9 6 0.10 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.39 0.00 -0.15 0.00 -0.11 0.00 0.00 0.06 0.00 11 6 0.00 0.03 0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 12 6 0.00 -0.03 0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 13 1 0.13 0.05 0.03 0.18 -0.03 0.05 0.29 0.19 0.07 14 1 -0.28 -0.02 -0.15 0.42 -0.02 0.17 -0.20 -0.11 -0.25 15 1 0.13 -0.05 0.03 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 16 1 -0.28 0.02 -0.15 -0.42 -0.02 -0.17 0.20 -0.11 0.25 13 14 15 A A A Frequencies -- 1019.2542 1087.1717 1097.1409 Red. masses -- 1.2973 1.9468 1.2729 Frc consts -- 0.7941 1.3557 0.9028 IR Inten -- 3.4717 0.0001 38.3345 Raman Activ -- 0.0000 36.4639 0.0002 Depolar (P) -- 0.6716 0.1284 0.1510 Depolar (U) -- 0.8035 0.2276 0.2623 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 -0.18 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 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 5 1 0.24 -0.29 0.10 0.03 0.09 0.01 0.24 -0.08 0.05 6 1 -0.01 0.15 -0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 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 0.00 -0.04 0.00 -0.03 10 1 0.00 -0.20 0.00 0.33 0.00 0.19 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 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 13 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.24 0.08 0.05 14 1 0.01 0.15 0.23 -0.14 -0.22 -0.28 -0.11 -0.14 -0.20 15 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 16 1 -0.01 0.15 -0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 16 17 18 A A A Frequencies -- 1107.4644 1135.3630 1137.4062 Red. masses -- 1.0524 1.7034 1.0261 Frc consts -- 0.7605 1.2937 0.7822 IR Inten -- 0.0002 4.2709 2.7808 Raman Activ -- 3.5582 0.0000 0.0000 Depolar (P) -- 0.7500 0.7078 0.0726 Depolar (U) -- 0.8571 0.8289 0.1354 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 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 5 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 6 1 -0.26 -0.16 0.10 0.31 0.27 -0.10 0.24 0.12 -0.05 7 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 8 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 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 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 13 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 14 1 -0.26 0.16 0.10 0.31 -0.27 -0.09 -0.24 0.12 0.06 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 0.27 -0.10 0.24 0.12 -0.05 19 20 21 A A A Frequencies -- 1164.9864 1222.0384 1247.4526 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0054 1.0303 1.1305 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9910 12.6294 7.7106 Depolar (P) -- 0.6646 0.0865 0.7500 Depolar (U) -- 0.7985 0.1592 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 6 -0.03 0.06 -0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 5 1 0.16 0.01 0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 6 1 0.40 0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 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 0.04 -0.02 -0.01 -0.34 0.07 -0.09 9 6 -0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 0.02 0.00 10 1 0.19 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 6 0.03 0.06 0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 13 1 -0.16 0.01 -0.01 0.43 0.03 0.12 0.33 -0.05 0.05 14 1 -0.40 0.20 0.00 -0.04 0.02 0.01 0.34 -0.07 0.09 15 1 -0.16 -0.01 -0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 16 1 -0.40 -0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.2387 1367.8092 1391.4780 Red. masses -- 1.3422 1.4593 1.8716 Frc consts -- 1.2699 1.6086 2.1351 IR Inten -- 6.2247 2.9341 0.0000 Raman Activ -- 0.0001 0.0000 23.8953 Depolar (P) -- 0.7495 0.7075 0.2107 Depolar (U) -- 0.8568 0.8287 0.3481 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 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 5 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 6 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 7 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -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 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 13 1 -0.40 0.08 -0.07 0.19 -0.19 -0.02 -0.19 0.39 0.03 14 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 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 -- 1411.8325 1414.3685 1575.2245 Red. masses -- 1.3654 1.9616 1.4008 Frc consts -- 1.6035 2.3120 2.0479 IR Inten -- 0.0000 1.1728 4.9020 Raman Activ -- 26.1076 0.0001 0.0000 Depolar (P) -- 0.7500 0.6351 0.5292 Depolar (U) -- 0.8571 0.7768 0.6921 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 4 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 5 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 6 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 7 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 12 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 13 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 14 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 15 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9590 1677.6790 1679.4279 Red. masses -- 1.2440 1.4322 1.2232 Frc consts -- 1.8904 2.3751 2.0327 IR Inten -- 0.0000 0.1998 11.5193 Raman Activ -- 18.2992 0.0005 0.0001 Depolar (P) -- 0.7500 0.7492 0.7497 Depolar (U) -- 0.8571 0.8566 0.8569 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 0.03 0.01 -0.06 -0.03 4 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 5 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 6 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 7 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 8 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -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 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 13 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 14 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 15 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 16 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.6833 1731.9549 3299.1848 Red. masses -- 1.2186 2.5171 1.0604 Frc consts -- 2.0280 4.4487 6.8006 IR Inten -- 0.0000 0.0000 18.8909 Raman Activ -- 18.7651 3.3154 0.1599 Depolar (P) -- 0.7470 0.7500 0.7318 Depolar (U) -- 0.8552 0.8571 0.8451 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 0.11 0.00 -0.26 3 6 -0.01 0.06 0.03 -0.02 0.12 0.03 0.01 0.03 0.01 4 6 -0.01 -0.06 0.03 0.02 0.12 -0.03 0.00 -0.03 0.01 5 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 0.04 0.01 -0.24 6 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 -0.10 0.30 0.16 7 1 -0.07 -0.33 0.05 -0.04 -0.32 0.06 0.05 -0.01 -0.27 8 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 -0.12 -0.34 0.18 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 0.10 0.00 -0.26 11 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 0.00 -0.03 0.01 12 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 13 1 0.07 0.32 -0.05 0.04 0.32 -0.06 0.04 -0.01 -0.24 14 1 -0.06 0.15 0.33 -0.03 0.02 0.22 -0.10 -0.30 0.16 15 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 0.05 0.01 -0.27 16 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 -0.11 0.34 0.17 34 35 36 A A A Frequencies -- 3299.6902 3303.9958 3306.0675 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8395 6.8075 IR Inten -- 0.0599 0.0089 42.2141 Raman Activ -- 48.6518 149.1473 0.0276 Depolar (P) -- 0.7500 0.2688 0.4280 Depolar (U) -- 0.8571 0.4237 0.5995 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 -0.01 0.00 0.01 -0.14 0.00 0.36 0.00 0.00 -0.01 3 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 4 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 5 1 -0.06 -0.01 0.33 -0.04 -0.01 0.22 0.06 0.02 -0.34 6 1 0.11 -0.34 -0.18 0.10 -0.29 -0.15 -0.11 0.31 0.16 7 1 0.05 -0.01 -0.31 -0.04 0.01 0.23 -0.05 0.02 0.33 8 1 -0.10 -0.30 0.16 0.10 0.30 -0.15 0.11 0.30 -0.16 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.01 0.00 0.02 0.14 0.00 -0.36 0.00 0.00 0.01 11 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 12 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 13 1 -0.06 0.01 0.33 0.04 -0.01 -0.22 -0.06 0.02 0.34 14 1 0.12 0.34 -0.18 -0.10 -0.29 0.15 0.11 0.32 -0.16 15 1 0.05 0.01 -0.30 0.04 0.01 -0.24 0.05 0.01 -0.33 16 1 -0.10 0.30 0.16 -0.10 0.30 0.16 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3316.9456 3319.5301 3372.5466 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0510 7.0353 7.4695 IR Inten -- 26.5641 0.0043 6.1982 Raman Activ -- 0.0513 320.0137 0.0123 Depolar (P) -- 0.1329 0.1413 0.5956 Depolar (U) -- 0.2346 0.2476 0.7466 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.51 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 4 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 5 1 0.04 0.01 -0.22 0.04 0.01 -0.26 -0.06 -0.03 0.36 6 1 -0.02 0.08 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 7 1 0.04 -0.01 -0.22 0.04 -0.01 -0.26 0.06 -0.03 -0.37 8 1 -0.02 -0.08 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 0.05 0.00 0.00 0.00 10 1 -0.23 0.00 0.57 0.21 0.00 -0.53 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 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 13 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 0.06 -0.03 -0.36 14 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 15 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 -0.06 -0.03 0.36 16 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3378.1724 3378.5497 3383.0637 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4891 7.4997 IR Inten -- 0.0016 0.0066 43.2709 Raman Activ -- 124.5180 93.1488 0.0172 Depolar (P) -- 0.6449 0.7498 0.7319 Depolar (U) -- 0.7841 0.8570 0.8452 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 0.00 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 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 5 1 -0.06 -0.03 0.34 0.06 0.03 -0.38 0.06 0.03 -0.37 6 1 -0.09 0.28 0.13 0.10 -0.28 -0.14 0.09 -0.27 -0.13 7 1 -0.06 0.03 0.36 -0.05 0.03 0.36 0.06 -0.03 -0.36 8 1 -0.10 -0.29 0.14 -0.09 -0.27 0.13 0.09 0.26 -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 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 13 1 0.06 -0.03 -0.36 0.05 -0.02 -0.36 0.06 -0.03 -0.37 14 1 0.10 0.29 -0.14 0.09 0.26 -0.13 0.09 0.27 -0.13 15 1 0.05 0.03 -0.33 -0.06 -0.03 0.39 0.06 0.03 -0.36 16 1 0.09 -0.27 -0.13 -0.10 0.29 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 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12391 447.31379 730.05626 X 0.99990 0.00061 -0.01384 Y -0.00061 1.00000 0.00002 Z 0.01384 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19363 0.11864 Rotational constants (GHZ): 4.59077 4.03462 2.47206 1 imaginary frequencies ignored. Zero-point vibrational energy 400719.8 (Joules/Mol) 95.77433 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.50 570.07 603.25 607.27 715.22 (Kelvin) 759.94 827.23 1260.71 1261.34 1302.64 1308.94 1466.48 1564.20 1578.54 1593.39 1633.53 1636.47 1676.15 1758.24 1794.80 1823.27 1967.97 2002.02 2031.31 2034.96 2266.39 2310.61 2413.80 2416.32 2418.13 2491.89 4746.79 4747.51 4753.71 4756.69 4772.34 4776.06 4852.34 4860.43 4860.97 4867.47 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= 0.124121 Sum of electronic and zero-point Energies= -231.466696 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 20.846 73.260 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.360 14.885 7.777 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 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.810047D-57 -57.091490 -131.458013 Total V=0 0.129270D+14 13.111496 30.190336 Vib (Bot) 0.216081D-69 -69.665383 -160.410471 Vib (Bot) 1 0.947978D+00 -0.023202 -0.053424 Vib (Bot) 2 0.451082D+00 -0.345745 -0.796107 Vib (Bot) 3 0.419017D+00 -0.377768 -0.869843 Vib (Bot) 4 0.415359D+00 -0.381577 -0.878613 Vib (Bot) 5 0.331471D+00 -0.479554 -1.104215 Vib (Bot) 6 0.303298D+00 -0.518130 -1.193038 Vib (Bot) 7 0.266370D+00 -0.574515 -1.322870 Vib (V=0) 0.344829D+01 0.537603 1.237877 Vib (V=0) 1 0.157176D+01 0.196385 0.452194 Vib (V=0) 2 0.117341D+01 0.069448 0.159910 Vib (V=0) 3 0.115236D+01 0.061589 0.141813 Vib (V=0) 4 0.115002D+01 0.060704 0.139777 Vib (V=0) 5 0.109989D+01 0.041351 0.095214 Vib (V=0) 6 0.108480D+01 0.035349 0.081395 Vib (V=0) 7 0.106653D+01 0.027972 0.064408 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128261D+06 5.108095 11.761824 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025259 0.000010976 -0.000037508 2 1 0.000001046 0.000004282 -0.000002751 3 6 0.000021426 0.000015835 0.000083692 4 6 -0.000009847 -0.000054787 0.000014982 5 1 0.000029082 0.000001879 -0.000003094 6 1 0.000034923 0.000000592 -0.000015540 7 1 -0.000007310 -0.000014050 0.000000576 8 1 -0.000001718 0.000012964 -0.000020099 9 6 -0.000071006 -0.000027046 0.000071611 10 1 0.000006504 -0.000000208 0.000003038 11 6 0.000009242 0.000016567 -0.000068144 12 6 0.000017899 0.000025278 -0.000053809 13 1 -0.000058171 0.000015207 0.000001431 14 1 0.000010439 -0.000009785 0.000013548 15 1 -0.000001126 -0.000004897 -0.000001865 16 1 -0.000006641 0.000007192 0.000013930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083692 RMS 0.000029051 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030645 RMS 0.000010208 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 --- -0.06237 0.00600 0.00965 0.01193 0.01323 Eigenvalues --- 0.01574 0.01932 0.02571 0.02661 0.03266 Eigenvalues --- 0.03458 0.03678 0.04932 0.05375 0.06031 Eigenvalues --- 0.06325 0.06663 0.06824 0.07273 0.08295 Eigenvalues --- 0.08637 0.09167 0.09746 0.12591 0.13756 Eigenvalues --- 0.14175 0.16952 0.17208 0.29887 0.33970 Eigenvalues --- 0.36125 0.37539 0.38734 0.38943 0.39178 Eigenvalues --- 0.39194 0.39388 0.39670 0.39826 0.45604 Eigenvalues --- 0.51534 0.54438 Eigenvectors required to have negative eigenvalues: R6 R9 D43 A15 A29 1 -0.55821 0.40199 0.15235 -0.14891 -0.14410 R2 R14 R3 R15 D12 1 0.14409 0.14384 -0.14021 -0.13911 0.13608 Angle between quadratic step and forces= 51.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022544 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62534 0.00000 0.00000 -0.00001 -0.00001 2.62534 R3 2.62532 0.00003 0.00000 0.00002 0.00002 2.62534 R4 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R5 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R6 3.81778 0.00003 0.00000 0.00029 0.00029 3.81806 R7 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R8 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R9 3.81734 0.00001 0.00000 0.00072 0.00072 3.81806 R10 4.51930 0.00001 0.00000 0.00139 0.00139 4.52070 R11 4.51998 0.00002 0.00000 0.00072 0.00072 4.52070 R12 4.80815 0.00003 0.00000 0.00245 0.00245 4.81060 R13 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R14 2.62533 0.00000 0.00000 0.00001 0.00001 2.62534 R15 2.62541 -0.00002 0.00000 -0.00007 -0.00007 2.62534 R16 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R17 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R18 2.02997 0.00000 0.00000 0.00005 0.00005 2.03002 R19 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 2.06286 -0.00001 0.00000 -0.00003 -0.00003 2.06283 A2 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A3 2.10305 0.00001 0.00000 0.00010 0.00010 2.10314 A4 2.07495 -0.00001 0.00000 -0.00020 -0.00020 2.07474 A5 2.07680 0.00002 0.00000 0.00027 0.00027 2.07707 A6 1.77749 0.00000 0.00000 0.00014 0.00014 1.77762 A7 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 A8 1.68343 -0.00001 0.00000 -0.00027 -0.00027 1.68316 A9 1.75526 0.00000 0.00000 0.00003 0.00003 1.75528 A10 2.07487 -0.00001 0.00000 -0.00013 -0.00013 2.07474 A11 2.07700 0.00000 0.00000 0.00007 0.00007 2.07708 A12 1.77774 0.00000 0.00000 -0.00012 -0.00012 1.77762 A13 1.57967 0.00000 0.00000 -0.00013 -0.00013 1.57954 A14 1.98663 0.00000 0.00000 -0.00012 -0.00012 1.98651 A15 2.14102 0.00000 0.00000 -0.00011 -0.00011 2.14092 A16 1.75488 0.00001 0.00000 0.00041 0.00041 1.75528 A17 2.06293 -0.00001 0.00000 -0.00010 -0.00010 2.06283 A18 2.06288 -0.00001 0.00000 -0.00005 -0.00005 2.06283 A19 2.10309 0.00002 0.00000 0.00005 0.00005 2.10314 A20 1.77750 0.00000 0.00000 0.00012 0.00012 1.77762 A21 1.68327 -0.00001 0.00000 -0.00011 -0.00011 1.68316 A22 1.75523 0.00001 0.00000 0.00005 0.00005 1.75528 A23 2.07487 -0.00001 0.00000 -0.00013 -0.00013 2.07474 A24 2.07692 0.00001 0.00000 0.00015 0.00015 2.07707 A25 1.98658 0.00000 0.00000 -0.00007 -0.00007 1.98651 A26 1.77758 0.00001 0.00000 0.00004 0.00004 1.77762 A27 1.75552 -0.00001 0.00000 -0.00024 -0.00024 1.75528 A28 1.57955 0.00001 0.00000 -0.00002 -0.00002 1.57954 A29 2.14054 0.00000 0.00000 0.00038 0.00038 2.14092 A30 1.49302 0.00000 0.00000 -0.00004 -0.00004 1.49297 A31 2.07504 -0.00002 0.00000 -0.00030 -0.00030 2.07474 A32 2.07687 0.00002 0.00000 0.00020 0.00020 2.07707 A33 1.98655 0.00000 0.00000 -0.00003 -0.00003 1.98651 A34 1.27497 -0.00001 0.00000 -0.00046 -0.00046 1.27451 D1 2.87099 0.00001 0.00000 0.00005 0.00005 2.87103 D2 0.31559 0.00000 0.00000 -0.00002 -0.00002 0.31556 D3 -1.59198 -0.00001 0.00000 -0.00026 -0.00026 -1.59224 D4 -0.62521 0.00000 0.00000 0.00018 0.00018 -0.62503 D5 3.10258 0.00000 0.00000 0.00011 0.00011 3.10268 D6 1.19501 -0.00001 0.00000 -0.00013 -0.00013 1.19487 D7 -2.87114 0.00000 0.00000 0.00010 0.00010 -2.87103 D8 -0.31531 -0.00001 0.00000 -0.00026 -0.00026 -0.31556 D9 1.59206 0.00000 0.00000 0.00019 0.00019 1.59224 D10 1.17070 0.00001 0.00000 0.00038 0.00038 1.17108 D11 0.62506 0.00001 0.00000 -0.00003 -0.00003 0.62503 D12 -3.10230 0.00000 0.00000 -0.00038 -0.00038 -3.10268 D13 -1.19493 0.00001 0.00000 0.00006 0.00006 -1.19487 D14 -1.61629 0.00001 0.00000 0.00026 0.00026 -1.61604 D15 -0.95980 0.00002 0.00000 0.00030 0.00030 -0.95950 D16 1.15823 0.00001 0.00000 0.00016 0.00016 1.15839 D17 -3.10461 0.00001 0.00000 0.00007 0.00007 -3.10453 D18 1.15836 0.00000 0.00000 0.00004 0.00004 1.15839 D19 -3.00680 -0.00001 0.00000 -0.00010 -0.00010 -3.00690 D20 -0.98645 -0.00001 0.00000 -0.00019 -0.00019 -0.98664 D21 -3.10448 0.00000 0.00000 -0.00006 -0.00006 -3.10453 D22 -0.98644 -0.00001 0.00000 -0.00020 -0.00020 -0.98664 D23 1.03390 -0.00002 0.00000 -0.00028 -0.00028 1.03362 D24 0.95943 -0.00001 0.00000 0.00007 0.00007 0.95950 D25 3.10432 0.00000 0.00000 0.00021 0.00021 3.10453 D26 3.10428 -0.00001 0.00000 0.00025 0.00025 3.10453 D27 -1.03402 0.00001 0.00000 0.00040 0.00040 -1.03362 D28 -1.59235 -0.00001 0.00000 0.00010 0.00010 -1.59224 D29 2.87083 0.00000 0.00000 0.00020 0.00020 2.87103 D30 0.31526 0.00001 0.00000 0.00031 0.00031 0.31556 D31 1.19511 -0.00002 0.00000 -0.00023 -0.00023 1.19487 D32 -0.62490 -0.00001 0.00000 -0.00013 -0.00013 -0.62503 D33 3.10271 0.00000 0.00000 -0.00003 -0.00003 3.10268 D34 1.59253 0.00000 0.00000 -0.00028 -0.00028 1.59224 D35 1.17126 0.00000 0.00000 -0.00018 -0.00018 1.17108 D36 -2.87118 0.00000 0.00000 0.00014 0.00014 -2.87103 D37 -0.31546 -0.00001 0.00000 -0.00011 -0.00011 -0.31556 D38 -1.19494 0.00001 0.00000 0.00006 0.00006 -1.19487 D39 -1.61621 0.00001 0.00000 0.00017 0.00017 -1.61604 D40 0.62454 0.00001 0.00000 0.00049 0.00049 0.62503 D41 -3.10292 0.00001 0.00000 0.00024 0.00024 -3.10268 D42 -0.29946 0.00000 0.00000 -0.00013 -0.00013 -0.29960 D43 -2.24430 -0.00001 0.00000 -0.00016 -0.00016 -2.24446 D44 1.45430 -0.00001 0.00000 0.00000 0.00000 1.45430 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001218 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-1.085184D-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) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,7) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,8) 1.076 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0203 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0742 -DE/DX = 0.0 ! ! R8 R(4,6) 1.076 -DE/DX = 0.0 ! ! R9 R(4,12) 2.02 -DE/DX = 0.0 ! ! R10 R(4,13) 2.3915 -DE/DX = 0.0 ! ! R11 R(5,12) 2.3919 -DE/DX = 0.0 ! ! R12 R(6,13) 2.5444 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0742 -DE/DX = 0.0 ! ! R17 R(11,16) 1.076 -DE/DX = 0.0 ! ! R18 R(12,13) 1.0742 -DE/DX = 0.0 ! ! R19 R(12,14) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1933 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1924 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.4957 -DE/DX = 0.0 ! ! A4 A(1,3,7) 118.8858 -DE/DX = 0.0 ! ! A5 A(1,3,8) 118.9919 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8424 -DE/DX = 0.0 ! ! A7 A(7,3,8) 113.8203 -DE/DX = 0.0 ! ! A8 A(7,3,11) 96.4535 -DE/DX = 0.0 ! ! A9 A(8,3,11) 100.5687 -DE/DX = 0.0 ! ! A10 A(1,4,5) 118.8814 -DE/DX = 0.0 ! ! A11 A(1,4,6) 119.0035 -DE/DX = 0.0 ! ! A12 A(1,4,12) 101.8572 -DE/DX = 0.0 ! ! A13 A(1,4,13) 90.5083 -DE/DX = 0.0 ! ! A14 A(5,4,6) 113.8256 -DE/DX = 0.0 ! ! A15 A(5,4,13) 122.6716 -DE/DX = 0.0 ! ! A16 A(6,4,12) 100.5471 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.1971 -DE/DX = 0.0 ! ! A18 A(10,9,12) 118.1944 -DE/DX = 0.0 ! ! A19 A(11,9,12) 120.4983 -DE/DX = 0.0 ! ! A20 A(3,11,9) 101.8434 -DE/DX = 0.0 ! ! A21 A(3,11,15) 96.4441 -DE/DX = 0.0 ! ! A22 A(3,11,16) 100.5675 -DE/DX = 0.0 ! ! A23 A(9,11,15) 118.8815 -DE/DX = 0.0 ! ! A24 A(9,11,16) 118.9988 -DE/DX = 0.0 ! ! A25 A(15,11,16) 113.8227 -DE/DX = 0.0 ! ! A26 A(4,12,9) 101.8478 -DE/DX = 0.0 ! ! A27 A(4,12,14) 100.5839 -DE/DX = 0.0 ! ! A28 A(5,12,9) 90.5018 -DE/DX = 0.0 ! ! A29 A(5,12,13) 122.6437 -DE/DX = 0.0 ! ! A30 A(5,12,14) 85.5436 -DE/DX = 0.0 ! ! A31 A(9,12,13) 118.8911 -DE/DX = 0.0 ! ! A32 A(9,12,14) 118.9961 -DE/DX = 0.0 ! ! A33 A(13,12,14) 113.8208 -DE/DX = 0.0 ! ! A34 A(6,13,12) 73.0502 -DE/DX = 0.0 ! ! D1 D(2,1,3,7) 164.4956 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 18.0819 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2137 -DE/DX = 0.0 ! ! D4 D(4,1,3,7) -35.8218 -DE/DX = 0.0 ! ! D5 D(4,1,3,8) 177.7646 -DE/DX = 0.0 ! ! D6 D(4,1,3,11) 68.469 -DE/DX = 0.0 ! ! D7 D(2,1,4,5) -164.504 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -18.0658 -DE/DX = 0.0 ! ! D9 D(2,1,4,12) 91.2181 -DE/DX = 0.0 ! ! D10 D(2,1,4,13) 67.076 -DE/DX = 0.0 ! ! D11 D(3,1,4,5) 35.8131 -DE/DX = 0.0 ! ! D12 D(3,1,4,6) -177.7487 -DE/DX = 0.0 ! ! D13 D(3,1,4,12) -68.4647 -DE/DX = 0.0 ! ! D14 D(3,1,4,13) -92.6069 -DE/DX = 0.0 ! ! D15 D(1,3,11,9) -54.9924 -DE/DX = 0.0 ! ! D16 D(1,3,11,15) 66.3619 -DE/DX = 0.0 ! ! D17 D(1,3,11,16) -177.8808 -DE/DX = 0.0 ! ! D18 D(7,3,11,9) 66.369 -DE/DX = 0.0 ! ! D19 D(7,3,11,15) -172.2767 -DE/DX = 0.0 ! ! D20 D(7,3,11,16) -56.5194 -DE/DX = 0.0 ! ! D21 D(8,3,11,9) -177.8734 -DE/DX = 0.0 ! ! D22 D(8,3,11,15) -56.5191 -DE/DX = 0.0 ! ! D23 D(8,3,11,16) 59.2382 -DE/DX = 0.0 ! ! D24 D(1,4,12,9) 54.9714 -DE/DX = 0.0 ! ! D25 D(1,4,12,14) 177.8645 -DE/DX = 0.0 ! ! D26 D(6,4,12,9) 177.8622 -DE/DX = 0.0 ! ! D27 D(6,4,12,14) -59.2447 -DE/DX = 0.0 ! ! D28 D(10,9,11,3) -91.2349 -DE/DX = 0.0 ! ! D29 D(10,9,11,15) 164.4865 -DE/DX = 0.0 ! ! D30 D(10,9,11,16) 18.0628 -DE/DX = 0.0 ! ! D31 D(12,9,11,3) 68.4746 -DE/DX = 0.0 ! ! D32 D(12,9,11,15) -35.8041 -DE/DX = 0.0 ! ! D33 D(12,9,11,16) 177.7722 -DE/DX = 0.0 ! ! D34 D(10,9,12,4) 91.2452 -DE/DX = 0.0 ! ! D35 D(10,9,12,5) 67.1081 -DE/DX = 0.0 ! ! D36 D(10,9,12,13) -164.5064 -DE/DX = 0.0 ! ! D37 D(10,9,12,14) -18.0743 -DE/DX = 0.0 ! ! D38 D(11,9,12,4) -68.4648 -DE/DX = 0.0 ! ! D39 D(11,9,12,5) -92.6019 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) 35.7836 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) -177.7842 -DE/DX = 0.0 ! ! D42 D(5,12,13,6) -17.158 -DE/DX = 0.0 ! ! D43 D(9,12,13,6) -128.589 -DE/DX = 0.0 ! ! D44 D(14,12,13,6) 83.3253 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RHF|3-21G|C6H10|JS4211|26-Nov-2013 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||JS _CHAIR_ts_opt||0,1|C,0.150940172,-0.102138958,0.4647057571|H,0.1431801 278,-0.1988241587,1.5361740322|C,-0.1359486009,1.1414347712,-0.0841988 205|C,0.0263040882,-1.2557344831,-0.2993089342|H,0.2806532446,-1.21730 77846,-1.3422762789|H,0.219342967,-2.2092813853,0.1603131223|H,0.10882 77948,1.3229454113,-1.1143099819|H,-0.0663013498,2.0154408118,0.539536 3012|C,-2.2609317569,-0.1244660978,-1.1067492653|H,-2.2535453265,-0.02 768257,-2.1782060304|C,-2.1364841856,1.0290505694,-0.3425721423|C,-1.9 739538086,-1.368136557,-0.5580248606|H,-2.2181804805,-1.5497327422,0.4 721756012|H,-2.0437558295,-2.2421181153,-1.1817690577|H,-2.3907730064, 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8,0.00000309,-0.00003492,-0.00000059,0.00001554,0.00000731,0.00001405, -0.00000058,0.00000172,-0.00001296,0.00002010,0.00007101,0.00002705,-0 .00007161,-0.00000650,0.00000021,-0.00000304,-0.00000924,-0.00001657,0 .00006814,-0.00001790,-0.00002528,0.00005381,0.00005817,-0.00001521,-0 .00000143,-0.00001044,0.00000979,-0.00001355,0.00000113,0.00000490,0.0 0000187,0.00000664,-0.00000719,-0.00001393|||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson 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 Tue Nov 26 10:50:23 2013.