Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8964. 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 27-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lh2313\Desktop\chair_ts_guess_lh2313_irc.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.5191 0.0744 0.2777 H 1.6154 0.1067 1.3503 C 2.0678 1.0198 -0.4549 H 2.6163 1.8305 -0.0146 H 1.9886 1.0251 -1.527 C 0.729 -1.0908 -0.2624 H 1.2036 -2.0196 0.0427 H 0.7242 -1.0672 -1.347 C -1.5189 0.0787 -0.2777 H -1.6151 0.1114 -1.3502 C -2.0649 1.0256 0.455 H -2.6111 1.8379 0.0147 H -1.9857 1.0306 1.527 C -0.7321 -1.0887 0.2624 H -1.2093 -2.0162 -0.0428 H -0.7272 -1.0652 1.347 Add virtual bond connecting atoms C14 and C6 Dist= 2.93D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0774 estimate D2E/DX2 ! ! R2 R(1,3) 1.3159 estimate D2E/DX2 ! ! R3 R(1,6) 1.5079 estimate D2E/DX2 ! ! R4 R(3,4) 1.0733 estimate D2E/DX2 ! ! R5 R(3,5) 1.075 estimate D2E/DX2 ! ! R6 R(6,7) 1.0867 estimate D2E/DX2 ! ! R7 R(6,8) 1.0849 estimate D2E/DX2 ! ! R8 R(6,14) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.0773 estimate D2E/DX2 ! ! R10 R(9,11) 1.3159 estimate D2E/DX2 ! ! R11 R(9,14) 1.5078 estimate D2E/DX2 ! ! R12 R(11,12) 1.0733 estimate D2E/DX2 ! ! R13 R(11,13) 1.0749 estimate D2E/DX2 ! ! R14 R(14,15) 1.0868 estimate D2E/DX2 ! ! R15 R(14,16) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.6992 estimate D2E/DX2 ! ! A2 A(2,1,6) 115.2517 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.0477 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.8287 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.873 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.298 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.3323 estimate D2E/DX2 ! ! A8 A(1,6,8) 110.0969 estimate D2E/DX2 ! ! A9 A(1,6,14) 111.7781 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.5299 estimate D2E/DX2 ! ! A11 A(7,6,14) 108.4975 estimate D2E/DX2 ! ! A12 A(8,6,14) 109.4972 estimate D2E/DX2 ! ! A13 A(10,9,11) 119.6982 estimate D2E/DX2 ! ! A14 A(10,9,14) 115.2579 estimate D2E/DX2 ! ! A15 A(11,9,14) 125.0424 estimate D2E/DX2 ! ! A16 A(9,11,12) 121.8248 estimate D2E/DX2 ! ! A17 A(9,11,13) 121.8747 estimate D2E/DX2 ! ! A18 A(12,11,13) 116.3002 estimate D2E/DX2 ! ! A19 A(6,14,9) 111.7805 estimate D2E/DX2 ! ! A20 A(6,14,15) 108.4911 estimate D2E/DX2 ! ! A21 A(6,14,16) 109.4955 estimate D2E/DX2 ! ! A22 A(9,14,15) 109.3313 estimate D2E/DX2 ! ! A23 A(9,14,16) 110.102 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.5313 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.1314 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.6395 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 179.667 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -0.1039 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -59.4239 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -177.3453 estimate D2E/DX2 ! ! D7 D(2,1,6,14) 60.7237 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 121.0221 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 3.1007 estimate D2E/DX2 ! ! D10 D(3,1,6,14) -118.8303 estimate D2E/DX2 ! ! D11 D(1,6,14,9) 67.1961 estimate D2E/DX2 ! ! D12 D(1,6,14,15) -172.1726 estimate D2E/DX2 ! ! D13 D(1,6,14,16) -55.0859 estimate D2E/DX2 ! ! D14 D(7,6,14,9) -172.1686 estimate D2E/DX2 ! ! D15 D(7,6,14,15) -51.5372 estimate D2E/DX2 ! ! D16 D(7,6,14,16) 65.5495 estimate D2E/DX2 ! ! D17 D(8,6,14,9) -55.0789 estimate D2E/DX2 ! ! D18 D(8,6,14,15) 65.5524 estimate D2E/DX2 ! ! D19 D(8,6,14,16) -177.3609 estimate D2E/DX2 ! ! D20 D(10,9,11,12) 0.133 estimate D2E/DX2 ! ! D21 D(10,9,11,13) -179.6382 estimate D2E/DX2 ! ! D22 D(14,9,11,12) 179.6644 estimate D2E/DX2 ! ! D23 D(14,9,11,13) -0.1068 estimate D2E/DX2 ! ! D24 D(10,9,14,6) 60.7176 estimate D2E/DX2 ! ! D25 D(10,9,14,15) -59.4228 estimate D2E/DX2 ! ! D26 D(10,9,14,16) -177.3483 estimate D2E/DX2 ! ! D27 D(11,9,14,6) -118.8323 estimate D2E/DX2 ! ! D28 D(11,9,14,15) 121.0273 estimate D2E/DX2 ! ! D29 D(11,9,14,16) 3.1017 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519100 0.074400 0.277700 2 1 0 1.615400 0.106700 1.350300 3 6 0 2.067800 1.019800 -0.454900 4 1 0 2.616300 1.830500 -0.014600 5 1 0 1.988600 1.025100 -1.527000 6 6 0 0.729000 -1.090800 -0.262400 7 1 0 1.203600 -2.019600 0.042700 8 1 0 0.724200 -1.067200 -1.347000 9 6 0 -1.518900 0.078700 -0.277700 10 1 0 -1.615100 0.111400 -1.350200 11 6 0 -2.064900 1.025600 0.455000 12 1 0 -2.611100 1.837900 0.014700 13 1 0 -1.985700 1.030600 1.527000 14 6 0 -0.732100 -1.088700 0.262400 15 1 0 -1.209300 -2.016200 -0.042800 16 1 0 -0.727200 -1.065200 1.347000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077399 0.000000 3 C 1.315886 2.072960 0.000000 4 H 2.091214 2.415831 1.073290 0.000000 5 H 2.093132 3.043286 1.075034 1.824837 0.000000 6 C 1.507865 2.195567 2.506806 3.486732 2.768183 7 H 2.130634 2.529931 3.198812 4.101497 3.514311 8 H 2.138870 3.073712 2.637550 3.708369 2.451291 9 C 3.088354 3.531997 3.712342 4.498656 3.841742 10 H 3.531945 4.210564 3.897500 4.758558 3.721930 11 C 3.712314 3.897505 4.231685 4.773052 4.512116 12 H 4.498628 4.758590 4.773041 5.227487 4.918813 13 H 3.841704 3.721926 4.512084 4.918818 5.012186 14 C 2.533957 2.850134 3.577671 4.450870 3.882307 15 H 3.452173 3.798205 4.486258 5.425229 4.656063 16 H 2.736413 2.619377 3.925060 4.627961 4.472673 6 7 8 9 10 6 C 0.000000 7 H 1.086739 0.000000 8 H 1.084867 1.751615 0.000000 9 C 2.533973 3.452177 2.736419 0.000000 10 H 2.850158 3.798210 2.619434 1.077302 0.000000 11 C 3.577665 4.486237 3.925060 1.315897 2.072879 12 H 4.450880 5.425221 4.627965 2.091216 2.415734 13 H 3.882253 4.656018 4.472605 2.093074 3.043116 14 C 1.552492 2.159115 2.170585 1.507841 2.195543 15 H 2.159073 2.414417 2.517928 2.130642 2.529951 16 H 2.170563 2.517949 3.060098 2.138912 3.073702 11 12 13 14 15 11 C 0.000000 12 H 1.073327 0.000000 13 H 1.074933 1.824804 0.000000 14 C 2.506734 3.486687 2.768060 0.000000 15 H 3.198813 4.101516 3.514265 1.086795 0.000000 16 H 2.637527 3.708381 2.451245 1.084866 1.751675 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 -1.475126 -0.078981 0.456577 2 1 0 -1.442979 -0.111437 1.533007 3 6 0 -2.105833 -1.025139 -0.205653 4 1 0 -2.596870 -1.836620 0.296674 5 1 0 -2.154845 -1.030308 -1.279557 6 6 0 -0.756586 1.087342 -0.173542 7 1 0 -1.192778 2.015466 0.186072 8 1 0 -0.880932 1.063769 -1.251001 9 6 0 1.475131 -0.078989 -0.456611 10 1 0 1.442988 -0.111533 -1.532942 11 6 0 2.105813 -1.025132 0.205686 12 1 0 2.596834 -1.836653 -0.296669 13 1 0 2.154828 -1.030264 1.279489 14 6 0 0.756609 1.087291 0.173549 15 1 0 1.192777 2.015468 -0.186127 16 1 0 0.880922 1.063764 1.251012 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5324203 2.2749294 1.8234312 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 219.2355603083 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= 8.98D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4722989. 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) = -231.691578511 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** 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 -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15421 -1.09879 -1.04753 -0.97662 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75502 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59507 -0.55594 -0.51981 -0.50201 -0.47247 Alpha occ. eigenvalues -- -0.46665 -0.36017 -0.35701 Alpha virt. eigenvalues -- 0.19224 0.19374 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32734 0.33149 0.35858 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38447 0.38619 0.43687 0.50320 0.52774 Alpha virt. eigenvalues -- 0.59477 0.61902 0.84929 0.89772 0.93257 Alpha virt. eigenvalues -- 0.94327 0.95040 1.01878 1.02723 1.05434 Alpha virt. eigenvalues -- 1.08895 1.09174 1.11823 1.12261 1.14754 Alpha virt. eigenvalues -- 1.19777 1.22823 1.28143 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37098 1.40115 1.40353 1.44198 Alpha virt. eigenvalues -- 1.46270 1.48949 1.62490 1.62998 1.66646 Alpha virt. eigenvalues -- 1.71652 1.77847 1.97612 2.18220 2.27664 Alpha virt. eigenvalues -- 2.48301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267929 0.398266 0.548318 -0.051171 -0.054753 0.268822 2 H 0.398266 0.462445 -0.040432 -0.002169 0.002328 -0.041343 3 C 0.548318 -0.040432 5.185859 0.396276 0.399811 -0.078605 4 H -0.051171 -0.002169 0.396276 0.467684 -0.021814 0.002620 5 H -0.054753 0.002328 0.399811 -0.021814 0.471549 -0.002002 6 C 0.268822 -0.041343 -0.078605 0.002620 -0.002002 5.459678 7 H -0.048462 -0.000442 0.000915 -0.000063 0.000067 0.387640 8 H -0.049954 0.002264 0.001885 0.000054 0.002350 0.391176 9 C 0.001073 0.000144 0.000818 0.000007 0.000060 -0.091719 10 H 0.000144 0.000013 0.000025 0.000000 0.000032 -0.000212 11 C 0.000819 0.000025 -0.000011 0.000009 0.000002 0.000743 12 H 0.000007 0.000000 0.000009 0.000000 0.000000 -0.000071 13 H 0.000060 0.000032 0.000002 0.000000 0.000000 -0.000006 14 C -0.091727 -0.000212 0.000742 -0.000071 -0.000006 0.246645 15 H 0.003915 -0.000032 -0.000048 0.000001 0.000000 -0.044733 16 H -0.001501 0.001932 0.000118 0.000000 0.000006 -0.041276 7 8 9 10 11 12 1 C -0.048462 -0.049954 0.001073 0.000144 0.000819 0.000007 2 H -0.000442 0.002264 0.000144 0.000013 0.000025 0.000000 3 C 0.000915 0.001885 0.000818 0.000025 -0.000011 0.000009 4 H -0.000063 0.000054 0.000007 0.000000 0.000009 0.000000 5 H 0.000067 0.002350 0.000060 0.000032 0.000002 0.000000 6 C 0.387640 0.391176 -0.091719 -0.000212 0.000743 -0.000071 7 H 0.504473 -0.023296 0.003914 -0.000032 -0.000048 0.000001 8 H -0.023296 0.500288 -0.001501 0.001931 0.000118 0.000000 9 C 0.003914 -0.001501 5.267930 0.398279 0.548312 -0.051174 10 H -0.000032 0.001931 0.398279 0.462397 -0.040432 -0.002169 11 C -0.000048 0.000118 0.548312 -0.040432 5.185868 0.396274 12 H 0.000001 0.000000 -0.051174 -0.002169 0.396274 0.467704 13 H 0.000000 0.000006 -0.054752 0.002328 0.399821 -0.021813 14 C -0.044723 -0.041273 0.268826 -0.041333 -0.078624 0.002620 15 H -0.001540 -0.000988 -0.048466 -0.000442 0.000915 -0.000063 16 H -0.000988 0.002894 -0.049944 0.002263 0.001884 0.000054 13 14 15 16 1 C 0.000060 -0.091727 0.003915 -0.001501 2 H 0.000032 -0.000212 -0.000032 0.001932 3 C 0.000002 0.000742 -0.000048 0.000118 4 H 0.000000 -0.000071 0.000001 0.000000 5 H 0.000000 -0.000006 0.000000 0.000006 6 C -0.000006 0.246645 -0.044733 -0.041276 7 H 0.000000 -0.044723 -0.001540 -0.000988 8 H 0.000006 -0.041273 -0.000988 0.002894 9 C -0.054752 0.268826 -0.048466 -0.049944 10 H 0.002328 -0.041333 -0.000442 0.002263 11 C 0.399821 -0.078624 0.000915 0.001884 12 H -0.021813 0.002620 -0.000063 0.000054 13 H 0.471515 -0.002001 0.000067 0.002349 14 C -0.002001 5.459666 0.387635 0.391182 15 H 0.000067 0.387635 0.504509 -0.023293 16 H 0.002349 0.391182 -0.023293 0.500270 Mulliken charges: 1 1 C -0.191785 2 H 0.217180 3 C -0.415683 4 H 0.208636 5 H 0.202371 6 C -0.457355 7 H 0.222584 8 H 0.214047 9 C -0.191808 10 H 0.217207 11 C -0.415675 12 H 0.208621 13 H 0.202393 14 C -0.457347 15 H 0.222563 16 H 0.214051 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025395 3 C -0.004676 6 C -0.020723 9 C 0.025398 11 C -0.004661 14 C -0.020733 Electronic spatial extent (au): = 723.6879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3632 Z= 0.0000 Tot= 0.3632 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0069 YY= -38.1961 ZZ= -36.2614 XY= -0.0001 XZ= 0.0923 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1855 YY= 0.6254 ZZ= 2.5601 XY= -0.0001 XZ= 0.0923 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= 0.8838 ZZZ= -0.0001 XYY= -0.0007 XXY= -7.7078 XXZ= 0.0001 XZZ= 0.0006 YZZ= -0.9497 YYZ= -0.0001 XYZ= -0.1390 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -688.8120 YYYY= -258.8138 ZZZZ= -93.3985 XXXY= 0.0013 XXXZ= 1.9566 YYYX= -0.0009 YYYZ= -0.0003 ZZZX= 1.8175 ZZZY= 0.0007 XXYY= -133.4764 XXZZ= -116.6313 YYZZ= -61.2703 XXYZ= -0.0003 YYXZ= -3.0794 ZZXY= -0.0004 N-N= 2.192355603083D+02 E-N=-9.767322459045D+02 KE= 2.312751329676D+02 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 0.000214296 0.000448364 -0.000103649 2 1 -0.000038647 0.000058561 -0.000354301 3 6 -0.000021929 -0.000463606 -0.000066452 4 1 0.000024887 0.000013830 -0.000009713 5 1 0.000038358 -0.000076846 0.000395121 6 6 0.000017332 0.000019659 0.000041049 7 1 -0.000015371 0.000015473 0.000002104 8 1 0.000005702 -0.000006697 0.000026934 9 6 -0.000208168 0.000474658 0.000194409 10 1 0.000035869 0.000051307 0.000286837 11 6 0.000001268 -0.000448806 -0.000032241 12 1 -0.000013663 -0.000004115 0.000025283 13 1 -0.000033174 -0.000075142 -0.000322776 14 6 -0.000017373 -0.000050260 -0.000070707 15 1 0.000024480 0.000045941 0.000016919 16 1 -0.000013868 -0.000002318 -0.000028816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474658 RMS 0.000176467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000782768 RMS 0.000221052 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00662 0.00662 0.01727 0.01727 Eigenvalues --- 0.03201 0.03201 0.03201 0.03201 0.04154 Eigenvalues --- 0.04155 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12730 0.12730 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27440 0.31566 0.31568 Eigenvalues --- 0.35186 0.35192 0.35413 0.35413 0.36310 Eigenvalues --- 0.36322 0.36601 0.36614 0.36813 0.36817 Eigenvalues --- 0.62965 0.62968 RFO step: Lambda=-5.26850851D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02648907 RMS(Int)= 0.00022560 Iteration 2 RMS(Cart)= 0.00033039 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03599 -0.00035 0.00000 -0.00098 -0.00098 2.03501 R2 2.48666 -0.00054 0.00000 -0.00086 -0.00086 2.48581 R3 2.84945 0.00005 0.00000 0.00015 0.00015 2.84961 R4 2.02822 0.00002 0.00000 0.00005 0.00005 2.02828 R5 2.03152 -0.00040 0.00000 -0.00109 -0.00109 2.03044 R6 2.05364 -0.00002 0.00000 -0.00005 -0.00005 2.05358 R7 2.05010 -0.00003 0.00000 -0.00008 -0.00008 2.05003 R8 2.93379 0.00023 0.00000 0.00086 0.00086 2.93464 R9 2.03581 -0.00029 0.00000 -0.00079 -0.00079 2.03502 R10 2.48668 -0.00054 0.00000 -0.00086 -0.00086 2.48582 R11 2.84941 0.00006 0.00000 0.00018 0.00018 2.84959 R12 2.02829 -0.00001 0.00000 -0.00002 -0.00002 2.02828 R13 2.03133 -0.00032 0.00000 -0.00089 -0.00089 2.03044 R14 2.05374 -0.00005 0.00000 -0.00016 -0.00016 2.05359 R15 2.05010 -0.00003 0.00000 -0.00008 -0.00008 2.05002 A1 2.08914 -0.00002 0.00000 -0.00018 -0.00019 2.08896 A2 2.01152 0.00009 0.00000 0.00050 0.00049 2.01201 A3 2.18249 -0.00006 0.00000 -0.00028 -0.00028 2.18221 A4 2.12631 0.00006 0.00000 0.00040 0.00040 2.12671 A5 2.12708 -0.00009 0.00000 -0.00057 -0.00057 2.12652 A6 2.02978 0.00003 0.00000 0.00017 0.00017 2.02995 A7 1.90821 -0.00018 0.00000 -0.00099 -0.00099 1.90722 A8 1.92155 -0.00029 0.00000 -0.00066 -0.00066 1.92089 A9 1.95090 0.00078 0.00000 0.00391 0.00391 1.95481 A10 1.87675 0.00010 0.00000 -0.00072 -0.00072 1.87603 A11 1.89364 -0.00035 0.00000 -0.00245 -0.00245 1.89119 A12 1.91109 -0.00009 0.00000 0.00069 0.00069 1.91177 A13 2.08913 -0.00002 0.00000 -0.00016 -0.00016 2.08896 A14 2.01163 0.00007 0.00000 0.00040 0.00040 2.01203 A15 2.18240 -0.00005 0.00000 -0.00021 -0.00021 2.18219 A16 2.12624 0.00007 0.00000 0.00044 0.00044 2.12669 A17 2.12711 -0.00009 0.00000 -0.00058 -0.00058 2.12653 A18 2.02982 0.00002 0.00000 0.00014 0.00014 2.02996 A19 1.95094 0.00077 0.00000 0.00387 0.00387 1.95481 A20 1.89353 -0.00034 0.00000 -0.00233 -0.00233 1.89120 A21 1.91106 -0.00008 0.00000 0.00072 0.00071 1.91177 A22 1.90819 -0.00017 0.00000 -0.00095 -0.00095 1.90725 A23 1.92164 -0.00030 0.00000 -0.00076 -0.00077 1.92087 A24 1.87678 0.00010 0.00000 -0.00076 -0.00076 1.87602 D1 0.00229 -0.00004 0.00000 -0.00284 -0.00284 -0.00055 D2 -3.13530 -0.00010 0.00000 -0.00451 -0.00451 -3.13981 D3 3.13578 0.00007 0.00000 0.00360 0.00360 3.13938 D4 -0.00181 0.00001 0.00000 0.00193 0.00193 0.00012 D5 -1.03714 -0.00011 0.00000 -0.01644 -0.01643 -1.05358 D6 -3.09526 0.00005 0.00000 -0.01458 -0.01458 -3.10984 D7 1.05983 -0.00017 0.00000 -0.01766 -0.01766 1.04217 D8 2.11223 -0.00021 0.00000 -0.02262 -0.02262 2.08962 D9 0.05412 -0.00006 0.00000 -0.02076 -0.02076 0.03335 D10 -2.07398 -0.00027 0.00000 -0.02384 -0.02384 -2.09782 D11 1.17279 -0.00001 0.00000 -0.01516 -0.01515 1.15764 D12 -3.00498 0.00003 0.00000 -0.01546 -0.01546 -3.02043 D13 -0.96143 -0.00009 0.00000 -0.01729 -0.01729 -0.97872 D14 -3.00491 0.00003 0.00000 -0.01556 -0.01556 -3.02047 D15 -0.89949 0.00007 0.00000 -0.01586 -0.01586 -0.91536 D16 1.14405 -0.00005 0.00000 -0.01769 -0.01769 1.12636 D17 -0.96131 -0.00010 0.00000 -0.01743 -0.01743 -0.97874 D18 1.14410 -0.00006 0.00000 -0.01773 -0.01773 1.12637 D19 -3.09553 -0.00018 0.00000 -0.01956 -0.01956 -3.11509 D20 0.00232 -0.00004 0.00000 -0.00287 -0.00287 -0.00055 D21 -3.13528 -0.00010 0.00000 -0.00456 -0.00455 -3.13983 D22 3.13574 0.00007 0.00000 0.00369 0.00369 3.13943 D23 -0.00186 0.00002 0.00000 0.00201 0.00201 0.00015 D24 1.05972 -0.00016 0.00000 -0.01750 -0.01750 1.04222 D25 -1.03712 -0.00011 0.00000 -0.01643 -0.01643 -1.05355 D26 -3.09531 0.00005 0.00000 -0.01449 -0.01449 -3.10980 D27 -2.07401 -0.00027 0.00000 -0.02381 -0.02381 -2.09782 D28 2.11233 -0.00022 0.00000 -0.02273 -0.02273 2.08959 D29 0.05414 -0.00006 0.00000 -0.02079 -0.02079 0.03334 Item Value Threshold Converged? Maximum Force 0.000783 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.082376 0.001800 NO RMS Displacement 0.026427 0.001200 NO Predicted change in Energy=-2.654040D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520068 0.084614 0.272250 2 1 0 1.600395 0.135454 1.344928 3 6 0 2.091714 1.009251 -0.468447 4 1 0 2.641603 1.822568 -0.034687 5 1 0 2.032160 0.993182 -1.541135 6 6 0 0.730240 -1.084633 -0.259667 7 1 0 1.203877 -2.010562 0.055391 8 1 0 0.730312 -1.071071 -1.344409 9 6 0 -1.519818 0.088930 -0.272232 10 1 0 -1.600056 0.140038 -1.344906 11 6 0 -2.088832 1.015137 0.468541 12 1 0 -2.636452 1.830005 0.034822 13 1 0 -2.029292 0.998855 1.541231 14 6 0 -0.733309 -1.082572 0.259618 15 1 0 -1.209570 -2.007153 -0.055453 16 1 0 -0.733340 -1.069043 1.344356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076882 0.000000 3 C 1.315433 2.072014 0.000000 4 H 2.091061 2.415327 1.073317 0.000000 5 H 2.091913 3.041624 1.074460 1.824469 0.000000 6 C 1.507947 2.195565 2.506303 3.486509 2.766672 7 H 2.129969 2.534860 3.190914 4.094882 3.501061 8 H 2.138436 3.073317 2.635994 3.706960 2.448398 9 C 3.088265 3.514697 3.732111 4.514349 3.878703 10 H 3.514745 4.180683 3.892669 4.747552 3.736222 11 C 3.732098 3.892594 4.284267 4.825163 4.584960 12 H 4.514356 4.747499 4.825191 5.278517 4.997985 13 H 3.878673 3.736124 4.584932 4.997927 5.098667 14 C 2.537753 2.847395 3.589785 4.462789 3.898627 15 H 3.454533 3.801017 4.490850 5.431273 4.660266 16 H 2.749216 2.626239 3.947974 4.653323 4.497425 6 7 8 9 10 6 C 0.000000 7 H 1.086709 0.000000 8 H 1.084827 1.751099 0.000000 9 C 2.537749 3.454521 2.749228 0.000000 10 H 2.847427 3.801046 2.626291 1.076884 0.000000 11 C 3.589775 4.490821 3.947990 1.315439 2.072025 12 H 4.462785 5.431252 4.653345 2.091051 2.415316 13 H 3.898611 4.660224 4.497435 2.091931 3.041643 14 C 1.552945 2.157676 2.171457 1.507938 2.195568 15 H 2.157685 2.415993 2.510139 2.129980 2.534876 16 H 2.171451 2.510119 3.061330 2.138412 3.073305 11 12 13 14 15 11 C 0.000000 12 H 1.073317 0.000000 13 H 1.074464 1.824478 0.000000 14 C 2.506286 3.486486 2.766665 0.000000 15 H 3.190910 4.094865 3.501061 1.086713 0.000000 16 H 2.635947 3.706912 2.448357 1.084822 1.751088 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 -1.473826 -0.087932 0.460631 2 1 0 -1.418975 -0.138925 1.534906 3 6 0 -2.132525 -1.013349 -0.202757 4 1 0 -2.622562 -1.827458 0.296342 5 1 0 -2.207939 -0.997156 -1.274446 6 6 0 -0.758546 1.082450 -0.165854 7 1 0 -1.190243 2.007697 0.206293 8 1 0 -0.894584 1.068928 -1.242032 9 6 0 1.473824 -0.087933 -0.460642 10 1 0 1.419028 -0.138887 -1.534923 11 6 0 2.132507 -1.013362 0.202756 12 1 0 2.622573 -1.827439 -0.296366 13 1 0 2.207889 -0.997203 1.274451 14 6 0 0.758558 1.082437 0.165861 15 1 0 1.190270 2.007702 -0.206232 16 1 0 0.894592 1.068869 1.242035 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5981346 2.2417907 1.8083792 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 219.0097347255 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= 8.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\chair_ts_guess_lh2313_irc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000007 -0.002293 0.000000 Ang= -0.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722903. 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) = -231.691618356 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0018 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 -0.000064973 -0.000117082 0.000138308 2 1 -0.000209456 0.000134284 0.000028683 3 6 0.000224238 -0.000037920 -0.000113225 4 1 0.000019581 -0.000029810 -0.000005784 5 1 -0.000061372 0.000068929 -0.000063716 6 6 -0.000304963 0.000000012 0.000121477 7 1 0.000058297 -0.000067280 -0.000017773 8 1 -0.000113674 0.000048132 -0.000024484 9 6 0.000054998 -0.000114320 -0.000132670 10 1 0.000210983 0.000134930 -0.000026945 11 6 -0.000222793 -0.000040626 0.000105760 12 1 -0.000019198 -0.000027616 0.000008016 13 1 0.000061823 0.000068087 0.000059984 14 6 0.000309057 -0.000002946 -0.000121564 15 1 -0.000057605 -0.000064066 0.000015865 16 1 0.000115058 0.000047293 0.000028067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309057 RMS 0.000113390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000447513 RMS 0.000086195 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.98D-05 DEPred=-2.65D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 5.0454D-01 2.5682D-01 Trust test= 1.50D+00 RLast= 8.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00142 0.00350 0.00662 0.01727 0.01853 Eigenvalues --- 0.03199 0.03201 0.03201 0.03318 0.04130 Eigenvalues --- 0.04275 0.05425 0.05535 0.09218 0.09262 Eigenvalues --- 0.12755 0.12784 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16099 0.21843 0.21963 Eigenvalues --- 0.22000 0.23455 0.29530 0.31567 0.31651 Eigenvalues --- 0.35189 0.35229 0.35413 0.35423 0.36317 Eigenvalues --- 0.36410 0.36608 0.36812 0.36816 0.38609 Eigenvalues --- 0.62966 0.66537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.81587290D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.03240 -1.03240 Iteration 1 RMS(Cart)= 0.05514218 RMS(Int)= 0.00118735 Iteration 2 RMS(Cart)= 0.00162915 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000301 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03501 0.00002 -0.00101 0.00027 -0.00074 2.03427 R2 2.48581 0.00018 -0.00088 0.00073 -0.00015 2.48566 R3 2.84961 -0.00004 0.00016 -0.00028 -0.00012 2.84949 R4 2.02828 -0.00001 0.00005 -0.00009 -0.00004 2.02824 R5 2.03044 0.00007 -0.00112 0.00054 -0.00058 2.02986 R6 2.05358 0.00008 -0.00006 0.00046 0.00040 2.05398 R7 2.05003 0.00003 -0.00008 0.00016 0.00008 2.05010 R8 2.93464 -0.00045 0.00088 -0.00345 -0.00257 2.93207 R9 2.03502 0.00002 -0.00082 0.00023 -0.00059 2.03443 R10 2.48582 0.00018 -0.00089 0.00071 -0.00018 2.48564 R11 2.84959 -0.00003 0.00019 -0.00025 -0.00006 2.84953 R12 2.02828 -0.00001 -0.00002 -0.00008 -0.00009 2.02818 R13 2.03044 0.00006 -0.00092 0.00049 -0.00042 2.03002 R14 2.05359 0.00008 -0.00016 0.00046 0.00030 2.05389 R15 2.05002 0.00003 -0.00008 0.00018 0.00009 2.05011 A1 2.08896 0.00006 -0.00019 0.00058 0.00038 2.08933 A2 2.01201 0.00005 0.00051 0.00036 0.00086 2.01287 A3 2.18221 -0.00011 -0.00029 -0.00094 -0.00124 2.18098 A4 2.12671 -0.00002 0.00042 -0.00033 0.00009 2.12680 A5 2.12652 0.00004 -0.00059 0.00057 -0.00002 2.12650 A6 2.02995 -0.00002 0.00018 -0.00025 -0.00007 2.02988 A7 1.90722 0.00004 -0.00102 0.00120 0.00019 1.90742 A8 1.92089 -0.00002 -0.00068 -0.00041 -0.00110 1.91979 A9 1.95481 0.00003 0.00404 -0.00046 0.00357 1.95838 A10 1.87603 0.00002 -0.00074 0.00062 -0.00012 1.87591 A11 1.89119 -0.00005 -0.00253 -0.00012 -0.00265 1.88854 A12 1.91177 -0.00002 0.00071 -0.00077 -0.00006 1.91171 A13 2.08896 0.00005 -0.00017 0.00055 0.00037 2.08933 A14 2.01203 0.00005 0.00041 0.00036 0.00076 2.01279 A15 2.18219 -0.00010 -0.00022 -0.00091 -0.00114 2.18106 A16 2.12669 -0.00002 0.00046 -0.00028 0.00018 2.12687 A17 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A18 2.02996 -0.00002 0.00015 -0.00026 -0.00011 2.02985 A19 1.95481 0.00003 0.00400 -0.00045 0.00355 1.95836 A20 1.89120 -0.00005 -0.00240 -0.00018 -0.00258 1.88862 A21 1.91177 -0.00002 0.00074 -0.00077 -0.00003 1.91174 A22 1.90725 0.00003 -0.00098 0.00114 0.00017 1.90742 A23 1.92087 -0.00002 -0.00079 -0.00035 -0.00115 1.91973 A24 1.87602 0.00002 -0.00078 0.00065 -0.00013 1.87589 D1 -0.00055 0.00004 -0.00293 0.00331 0.00038 -0.00017 D2 -3.13981 0.00008 -0.00465 0.00652 0.00187 -3.13794 D3 3.13938 0.00002 0.00371 0.00017 0.00388 -3.13993 D4 0.00012 0.00007 0.00199 0.00338 0.00537 0.00549 D5 -1.05358 -0.00009 -0.01697 -0.02949 -0.04646 -1.10003 D6 -3.10984 -0.00013 -0.01505 -0.03072 -0.04578 3.12757 D7 1.04217 -0.00011 -0.01823 -0.02913 -0.04736 0.99480 D8 2.08962 -0.00008 -0.02335 -0.02647 -0.04982 2.03980 D9 0.03335 -0.00011 -0.02144 -0.02770 -0.04914 -0.01579 D10 -2.09782 -0.00009 -0.02462 -0.02611 -0.05073 -2.14855 D11 1.15764 -0.00006 -0.01565 -0.02510 -0.04074 1.11690 D12 -3.02043 -0.00003 -0.01596 -0.02408 -0.04003 -3.06047 D13 -0.97872 -0.00004 -0.01785 -0.02382 -0.04167 -1.02038 D14 -3.02047 -0.00003 -0.01607 -0.02397 -0.04004 -3.06051 D15 -0.91536 0.00000 -0.01638 -0.02295 -0.03933 -0.95469 D16 1.12636 -0.00001 -0.01827 -0.02269 -0.04096 1.08540 D17 -0.97874 -0.00004 -0.01799 -0.02373 -0.04172 -1.02046 D18 1.12637 -0.00001 -0.01831 -0.02270 -0.04101 1.08536 D19 -3.11509 -0.00002 -0.02020 -0.02245 -0.04264 3.12545 D20 -0.00055 0.00004 -0.00297 0.00333 0.00036 -0.00019 D21 -3.13983 0.00008 -0.00470 0.00663 0.00192 -3.13791 D22 3.13943 0.00002 0.00381 -0.00002 0.00379 -3.13997 D23 0.00015 0.00007 0.00208 0.00328 0.00535 0.00550 D24 1.04222 -0.00011 -0.01807 -0.02930 -0.04737 0.99485 D25 -1.05355 -0.00009 -0.01696 -0.02956 -0.04652 -1.10007 D26 -3.10980 -0.00013 -0.01496 -0.03083 -0.04579 3.12760 D27 -2.09782 -0.00009 -0.02458 -0.02609 -0.05066 -2.14849 D28 2.08959 -0.00008 -0.02347 -0.02634 -0.04982 2.03978 D29 0.03334 -0.00011 -0.02147 -0.02762 -0.04909 -0.01574 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.157733 0.001800 NO RMS Displacement 0.054873 0.001200 NO Predicted change in Energy=-3.679111D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513689 0.106459 0.259380 2 1 0 1.549288 0.205447 1.330719 3 6 0 2.131324 0.987210 -0.497559 4 1 0 2.676165 1.811445 -0.078330 5 1 0 2.115394 0.923236 -1.569689 6 6 0 0.731683 -1.076369 -0.253549 7 1 0 1.206365 -1.994137 0.083758 8 1 0 0.740367 -1.084613 -1.338350 9 6 0 -1.513403 0.110739 -0.259322 10 1 0 -1.548709 0.209849 -1.330741 11 6 0 -2.128539 0.993223 0.497615 12 1 0 -2.671014 1.819018 0.078465 13 1 0 -2.112760 0.929169 1.569827 14 6 0 -0.734712 -1.074352 0.253496 15 1 0 -1.211991 -1.990708 -0.083823 16 1 0 -0.743447 -1.082615 1.338302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076491 0.000000 3 C 1.315353 2.071839 0.000000 4 H 2.091023 2.415471 1.073298 0.000000 5 H 2.091571 3.041063 1.074155 1.824152 0.000000 6 C 1.507883 2.195777 2.505373 3.485854 2.765014 7 H 2.130210 2.551603 3.175202 4.082774 3.474376 8 H 2.137621 3.072871 2.633276 3.704337 2.444519 9 C 3.071214 3.452141 3.756194 4.525222 3.942763 10 H 3.452167 4.084235 3.852418 4.688625 3.740544 11 C 3.756186 3.852411 4.374567 4.907787 4.721188 12 H 4.525188 4.688572 4.907765 5.349483 5.140870 13 H 3.942747 3.740528 4.721197 5.140879 5.266297 14 C 2.539617 2.831069 3.609471 4.480180 3.929054 15 H 3.456187 3.801143 4.496324 5.438212 4.665872 16 H 2.769952 2.629791 3.989846 4.698529 4.544538 6 7 8 9 10 6 C 0.000000 7 H 1.086921 0.000000 8 H 1.084868 1.751223 0.000000 9 C 2.539620 3.456204 2.769954 0.000000 10 H 2.831058 3.801157 2.629745 1.076572 0.000000 11 C 3.609478 4.496353 3.989836 1.315342 2.071898 12 H 4.480161 5.438221 4.698506 2.091024 2.415544 13 H 3.929089 4.665910 4.544573 2.091612 3.041195 14 C 1.551584 2.154669 2.170239 1.507907 2.195807 15 H 2.154691 2.424159 2.491295 2.130194 2.551594 16 H 2.170262 2.491289 3.060421 2.137598 3.072897 11 12 13 14 15 11 C 0.000000 12 H 1.073267 0.000000 13 H 1.074239 1.824181 0.000000 14 C 2.505437 3.485899 2.765111 0.000000 15 H 3.175212 4.082780 3.474424 1.086871 0.000000 16 H 2.633313 3.704345 2.444565 1.084872 1.751172 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 -1.462416 -0.108011 0.468414 2 1 0 -1.347752 -0.207083 1.534186 3 6 0 -2.178575 -0.989612 -0.194947 4 1 0 -2.658304 -1.814631 0.296146 5 1 0 -2.312777 -0.925582 -1.258761 6 6 0 -0.761452 1.075939 -0.148532 7 1 0 -1.185599 1.993024 0.252034 8 1 0 -0.921719 1.084205 -1.221465 9 6 0 1.462436 -0.107989 -0.468387 10 1 0 1.347747 -0.207015 -1.534243 11 6 0 2.178585 -0.989625 0.194916 12 1 0 2.658288 -1.814638 -0.296145 13 1 0 2.312769 -0.925627 1.258819 14 6 0 0.761429 1.075982 0.148529 15 1 0 1.185583 1.993023 -0.251992 16 1 0 0.921725 1.084224 1.221461 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7210874 2.1940349 1.7870852 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 218.7687028890 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= 8.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\chair_ts_guess_lh2313_irc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000001 -0.005244 -0.000003 Ang= 0.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722959. 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) = -231.691658854 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0018 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 -0.000208406 -0.000242025 0.000190242 2 1 -0.000106686 0.000096996 0.000256489 3 6 0.000129749 0.000300996 0.000033810 4 1 0.000036285 -0.000043356 0.000011233 5 1 0.000014968 0.000019316 -0.000331693 6 6 -0.000294889 -0.000171000 -0.000052129 7 1 0.000168893 -0.000007689 -0.000145715 8 1 -0.000025382 0.000042656 -0.000048370 9 6 0.000217161 -0.000255204 -0.000269540 10 1 0.000105270 0.000095847 -0.000199131 11 6 -0.000115253 0.000284946 0.000052306 12 1 -0.000047358 -0.000029294 -0.000024123 13 1 -0.000017314 0.000022321 0.000271405 14 6 0.000289074 -0.000119455 0.000077626 15 1 -0.000178034 -0.000035186 0.000129688 16 1 0.000031922 0.000040131 0.000047904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331693 RMS 0.000158087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000543127 RMS 0.000160862 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.05D-05 DEPred=-3.68D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 5.0454D-01 6.2315D-01 Trust test= 1.10D+00 RLast= 2.08D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01859 Eigenvalues --- 0.03201 0.03201 0.03202 0.03326 0.04110 Eigenvalues --- 0.04269 0.05424 0.05550 0.09246 0.09346 Eigenvalues --- 0.12776 0.12908 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16102 0.21968 0.21973 Eigenvalues --- 0.22000 0.24922 0.29865 0.31567 0.31656 Eigenvalues --- 0.35190 0.35229 0.35413 0.35423 0.36317 Eigenvalues --- 0.36418 0.36608 0.36813 0.36817 0.40037 Eigenvalues --- 0.62966 0.68311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.06759353D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16158 -0.40408 0.24250 Iteration 1 RMS(Cart)= 0.00882686 RMS(Int)= 0.00002106 Iteration 2 RMS(Cart)= 0.00003263 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03427 0.00026 0.00012 0.00033 0.00045 2.03472 R2 2.48566 0.00044 0.00018 0.00027 0.00045 2.48611 R3 2.84949 0.00009 -0.00006 0.00044 0.00038 2.84986 R4 2.02824 -0.00001 -0.00002 0.00001 -0.00001 2.02823 R5 2.02986 0.00033 0.00017 0.00044 0.00061 2.03047 R6 2.05398 0.00004 0.00008 0.00001 0.00009 2.05407 R7 2.05010 0.00005 0.00003 0.00009 0.00012 2.05023 R8 2.93207 -0.00024 -0.00062 -0.00001 -0.00063 2.93144 R9 2.03443 0.00020 0.00010 0.00024 0.00034 2.03476 R10 2.48564 0.00044 0.00018 0.00029 0.00047 2.48610 R11 2.84953 0.00008 -0.00005 0.00040 0.00035 2.84988 R12 2.02818 0.00001 -0.00001 0.00004 0.00003 2.02821 R13 2.03002 0.00027 0.00015 0.00035 0.00050 2.03051 R14 2.05389 0.00007 0.00009 0.00007 0.00015 2.05404 R15 2.05011 0.00005 0.00003 0.00008 0.00012 2.05023 A1 2.08933 0.00000 0.00011 -0.00019 -0.00008 2.08926 A2 2.01287 -0.00001 0.00002 0.00010 0.00012 2.01300 A3 2.18098 0.00001 -0.00013 0.00008 -0.00005 2.18093 A4 2.12680 -0.00005 -0.00008 -0.00011 -0.00020 2.12661 A5 2.12650 0.00007 0.00013 0.00014 0.00027 2.12677 A6 2.02988 -0.00002 -0.00005 -0.00001 -0.00007 2.02981 A7 1.90742 0.00008 0.00027 -0.00042 -0.00015 1.90726 A8 1.91979 0.00017 -0.00002 -0.00002 -0.00003 1.91976 A9 1.95838 -0.00054 -0.00037 -0.00111 -0.00148 1.95690 A10 1.87591 -0.00011 0.00015 -0.00055 -0.00040 1.87551 A11 1.88854 0.00030 0.00017 0.00152 0.00168 1.89023 A12 1.91171 0.00012 -0.00018 0.00061 0.00044 1.91215 A13 2.08933 0.00000 0.00010 -0.00017 -0.00007 2.08926 A14 2.01279 0.00000 0.00003 0.00013 0.00016 2.01296 A15 2.18106 0.00000 -0.00013 0.00004 -0.00009 2.18096 A16 2.12687 -0.00006 -0.00008 -0.00015 -0.00023 2.12664 A17 2.12646 0.00007 0.00013 0.00016 0.00029 2.12675 A18 2.02985 -0.00002 -0.00005 0.00000 -0.00006 2.02980 A19 1.95836 -0.00054 -0.00037 -0.00112 -0.00148 1.95688 A20 1.88862 0.00030 0.00015 0.00149 0.00164 1.89026 A21 1.91174 0.00011 -0.00018 0.00060 0.00042 1.91215 A22 1.90742 0.00008 0.00026 -0.00041 -0.00015 1.90727 A23 1.91973 0.00018 0.00000 0.00001 0.00001 1.91974 A24 1.87589 -0.00011 0.00016 -0.00054 -0.00037 1.87552 D1 -0.00017 0.00007 0.00075 0.00103 0.00178 0.00160 D2 -3.13794 0.00002 0.00140 -0.00178 -0.00039 -3.13833 D3 -3.13993 0.00003 -0.00025 0.00203 0.00179 -3.13814 D4 0.00549 -0.00001 0.00040 -0.00078 -0.00038 0.00511 D5 -1.10003 -0.00008 -0.00352 -0.00982 -0.01334 -1.11337 D6 3.12757 -0.00009 -0.00386 -0.00889 -0.01275 3.11482 D7 0.99480 0.00001 -0.00337 -0.00891 -0.01228 0.98253 D8 2.03980 -0.00004 -0.00257 -0.01079 -0.01335 2.02644 D9 -0.01579 -0.00005 -0.00291 -0.00986 -0.01276 -0.02855 D10 -2.14855 0.00004 -0.00241 -0.00987 -0.01229 -2.16084 D11 1.11690 0.00001 -0.00291 0.00811 0.00520 1.12210 D12 -3.06047 -0.00003 -0.00272 0.00791 0.00519 -3.05528 D13 -1.02038 0.00007 -0.00254 0.00844 0.00590 -1.01448 D14 -3.06051 -0.00003 -0.00270 0.00791 0.00522 -3.05529 D15 -0.95469 -0.00007 -0.00251 0.00771 0.00520 -0.94949 D16 1.08540 0.00003 -0.00233 0.00824 0.00591 1.09131 D17 -1.02046 0.00007 -0.00251 0.00845 0.00594 -1.01452 D18 1.08536 0.00003 -0.00233 0.00825 0.00592 1.09128 D19 3.12545 0.00013 -0.00215 0.00878 0.00663 3.13208 D20 -0.00019 0.00007 0.00076 0.00104 0.00180 0.00160 D21 -3.13791 0.00002 0.00142 -0.00188 -0.00047 -3.13838 D22 -3.13997 0.00003 -0.00028 0.00217 0.00189 -3.13808 D23 0.00550 -0.00001 0.00038 -0.00076 -0.00038 0.00512 D24 0.99485 0.00001 -0.00341 -0.00884 -0.01225 0.98260 D25 -1.10007 -0.00007 -0.00353 -0.00973 -0.01326 -1.11333 D26 3.12760 -0.00009 -0.00389 -0.00884 -0.01273 3.11487 D27 -2.14849 0.00004 -0.00241 -0.00992 -0.01234 -2.16082 D28 2.03978 -0.00004 -0.00254 -0.01081 -0.01335 2.02643 D29 -0.01574 -0.00006 -0.00289 -0.00992 -0.01281 -0.02855 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.029086 0.001800 NO RMS Displacement 0.008831 0.001200 NO Predicted change in Energy=-5.011815D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513927 0.107771 0.257223 2 1 0 1.543286 0.210526 1.328634 3 6 0 2.139800 0.983589 -0.499091 4 1 0 2.686497 1.806218 -0.079141 5 1 0 2.130759 0.915879 -1.571395 6 6 0 0.730465 -1.073992 -0.256526 7 1 0 1.207311 -1.992530 0.075742 8 1 0 0.735121 -1.078834 -1.341438 9 6 0 -1.513603 0.112073 -0.257178 10 1 0 -1.542694 0.214924 -1.328610 11 6 0 -2.136997 0.989630 0.499161 12 1 0 -2.681394 1.813799 0.079269 13 1 0 -2.128152 0.921839 1.571486 14 6 0 -0.733498 -1.071954 0.256489 15 1 0 -1.212951 -1.989100 -0.075825 16 1 0 -0.738176 -1.076837 1.341402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076727 0.000000 3 C 1.315593 2.072205 0.000000 4 H 2.091120 2.415574 1.073292 0.000000 5 H 2.092215 3.041844 1.074477 1.824382 0.000000 6 C 1.508083 2.196223 2.505734 3.486135 2.765735 7 H 2.130309 2.556575 3.171317 4.079519 3.467659 8 H 2.137823 3.073250 2.633678 3.704698 2.445315 9 C 3.070923 3.445151 3.763698 4.532402 3.956595 10 H 3.445183 4.072375 3.852235 4.688225 3.747605 11 C 3.763702 3.852208 4.391758 4.926190 4.744089 12 H 4.532429 4.688211 4.926222 5.370234 5.166020 13 H 3.956606 3.747586 4.744104 5.165999 5.293019 14 C 2.538242 2.824535 3.612756 4.482510 3.936573 15 H 3.455959 3.795748 4.500775 5.441521 4.675043 16 H 2.765991 2.619644 3.989426 4.696631 4.548196 6 7 8 9 10 6 C 0.000000 7 H 1.086967 0.000000 8 H 1.084933 1.751058 0.000000 9 C 2.538227 3.455947 2.765979 0.000000 10 H 2.824522 3.795733 2.619621 1.076751 0.000000 11 C 3.612746 4.500773 3.989411 1.315588 2.072224 12 H 4.482508 5.441524 4.696627 2.091124 2.415608 13 H 3.936580 4.675052 4.548202 2.092223 3.041882 14 C 1.551250 2.155660 2.170313 1.508091 2.196222 15 H 2.155677 2.425005 2.495064 2.130308 2.556545 16 H 2.170320 2.495057 3.060758 2.137815 3.073250 11 12 13 14 15 11 C 0.000000 12 H 1.073282 0.000000 13 H 1.074502 1.824385 0.000000 14 C 2.505758 3.486155 2.765770 0.000000 15 H 3.171325 4.079513 3.467678 1.086952 0.000000 16 H 2.633696 3.704708 2.445338 1.084935 1.751048 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 -1.462279 -0.109301 0.468397 2 1 0 -1.339901 -0.212129 1.533193 3 6 0 -2.187458 -0.985982 -0.192157 4 1 0 -2.668224 -1.809397 0.300598 5 1 0 -2.330027 -0.918228 -1.254976 6 6 0 -0.760870 1.073585 -0.150570 7 1 0 -1.187300 1.991438 0.245916 8 1 0 -0.918691 1.078452 -1.223951 9 6 0 1.462274 -0.109301 -0.468382 10 1 0 1.339915 -0.212078 -1.533210 11 6 0 2.187453 -0.985995 0.192143 12 1 0 2.668251 -1.809381 -0.300606 13 1 0 2.330030 -0.918249 1.254987 14 6 0 0.760870 1.073606 0.150570 15 1 0 1.187307 1.991440 -0.245909 16 1 0 0.918699 1.078464 1.223952 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7479345 2.1836459 1.7824505 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 218.7028900014 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\chair_ts_guess_lh2313_irc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000536 0.000001 Ang= 0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722959. 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) = -231.691665666 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0018 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 -0.000054684 0.000006198 0.000006726 2 1 -0.000067607 0.000031307 0.000071543 3 6 0.000127670 0.000029659 0.000026206 4 1 -0.000020531 0.000005759 0.000002991 5 1 -0.000046349 0.000040852 -0.000087128 6 6 -0.000178072 -0.000147237 0.000089471 7 1 0.000071787 0.000003099 -0.000049303 8 1 -0.000035834 0.000026501 0.000001889 9 6 0.000052570 -0.000003305 -0.000033622 10 1 0.000068276 0.000033247 -0.000054757 11 6 -0.000127736 0.000023473 0.000002311 12 1 0.000019611 0.000011420 -0.000008160 13 1 0.000047476 0.000042424 0.000069902 14 6 0.000179068 -0.000123884 -0.000079875 15 1 -0.000073484 -0.000004213 0.000044317 16 1 0.000037837 0.000024700 -0.000002510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179068 RMS 0.000067198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273586 RMS 0.000074618 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.81D-06 DEPred=-5.01D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-02 DXNew= 8.4853D-01 1.4340D-01 Trust test= 1.36D+00 RLast= 4.78D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01852 Eigenvalues --- 0.03201 0.03201 0.03239 0.03480 0.04117 Eigenvalues --- 0.04331 0.05422 0.05526 0.09171 0.09238 Eigenvalues --- 0.12680 0.12768 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.16093 0.21405 0.21965 Eigenvalues --- 0.22000 0.22614 0.28754 0.31567 0.31618 Eigenvalues --- 0.35189 0.35230 0.35413 0.35432 0.36317 Eigenvalues --- 0.36406 0.36608 0.36812 0.36817 0.37789 Eigenvalues --- 0.62966 0.65528 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.76715001D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12991 0.01391 -0.48152 0.33770 Iteration 1 RMS(Cart)= 0.00232955 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03472 0.00007 0.00028 -0.00009 0.00019 2.03491 R2 2.48611 0.00011 0.00033 -0.00019 0.00014 2.48625 R3 2.84986 0.00006 -0.00002 0.00037 0.00035 2.85021 R4 2.02823 0.00000 -0.00002 0.00002 0.00000 2.02822 R5 2.03047 0.00008 0.00036 -0.00014 0.00022 2.03069 R6 2.05407 0.00001 0.00009 -0.00007 0.00002 2.05408 R7 2.05023 0.00000 0.00005 -0.00006 0.00000 2.05022 R8 2.93144 -0.00021 -0.00074 0.00014 -0.00060 2.93084 R9 2.03476 0.00006 0.00023 -0.00009 0.00014 2.03490 R10 2.48610 0.00012 0.00033 -0.00018 0.00015 2.48625 R11 2.84988 0.00006 -0.00003 0.00036 0.00033 2.85021 R12 2.02821 0.00000 0.00000 0.00002 0.00002 2.02822 R13 2.03051 0.00007 0.00030 -0.00013 0.00017 2.03069 R14 2.05404 0.00002 0.00012 -0.00007 0.00005 2.05409 R15 2.05023 0.00000 0.00006 -0.00007 -0.00001 2.05022 A1 2.08926 -0.00001 0.00011 -0.00020 -0.00008 2.08917 A2 2.01300 -0.00005 -0.00003 -0.00020 -0.00022 2.01277 A3 2.18093 0.00005 -0.00009 0.00039 0.00031 2.18124 A4 2.12661 -0.00002 -0.00015 0.00006 -0.00009 2.12652 A5 2.12677 0.00002 0.00022 -0.00014 0.00009 2.12685 A6 2.02981 0.00000 -0.00008 0.00007 -0.00001 2.02981 A7 1.90726 0.00006 0.00034 -0.00002 0.00032 1.90758 A8 1.91976 0.00008 0.00006 -0.00032 -0.00025 1.91951 A9 1.95690 -0.00027 -0.00100 -0.00037 -0.00137 1.95553 A10 1.87551 -0.00004 0.00017 -0.00019 -0.00002 1.87549 A11 1.89023 0.00016 0.00066 0.00096 0.00162 1.89185 A12 1.91215 0.00003 -0.00018 -0.00002 -0.00021 1.91194 A13 2.08926 -0.00001 0.00010 -0.00019 -0.00008 2.08918 A14 2.01296 -0.00004 0.00000 -0.00019 -0.00019 2.01277 A15 2.18096 0.00005 -0.00010 0.00037 0.00027 2.18124 A16 2.12664 -0.00002 -0.00015 0.00004 -0.00012 2.12652 A17 2.12675 0.00002 0.00022 -0.00012 0.00011 2.12686 A18 2.02980 0.00000 -0.00007 0.00008 0.00001 2.02981 A19 1.95688 -0.00027 -0.00099 -0.00036 -0.00135 1.95553 A20 1.89026 0.00015 0.00063 0.00096 0.00158 1.89185 A21 1.91215 0.00003 -0.00019 -0.00002 -0.00022 1.91194 A22 1.90727 0.00006 0.00032 -0.00001 0.00031 1.90758 A23 1.91974 0.00008 0.00010 -0.00033 -0.00023 1.91951 A24 1.87552 -0.00004 0.00019 -0.00021 -0.00002 1.87550 D1 0.00160 0.00000 0.00124 -0.00105 0.00020 0.00180 D2 -3.13833 0.00007 0.00174 0.00008 0.00182 -3.13650 D3 -3.13814 -0.00003 -0.00042 -0.00048 -0.00091 -3.13905 D4 0.00511 0.00004 0.00007 0.00064 0.00072 0.00583 D5 -1.11337 -0.00003 -0.00286 -0.00100 -0.00386 -1.11724 D6 3.11482 -0.00006 -0.00332 -0.00056 -0.00388 3.11094 D7 0.98253 0.00003 -0.00244 -0.00005 -0.00250 0.98003 D8 2.02644 0.00000 -0.00126 -0.00154 -0.00280 2.02364 D9 -0.02855 -0.00003 -0.00171 -0.00110 -0.00282 -0.03137 D10 -2.16084 0.00006 -0.00084 -0.00059 -0.00143 -2.16227 D11 1.12210 -0.00004 -0.00007 -0.00154 -0.00161 1.12049 D12 -3.05528 -0.00004 0.00014 -0.00114 -0.00101 -3.05628 D13 -1.01448 0.00001 0.00061 -0.00086 -0.00025 -1.01473 D14 -3.05529 -0.00004 0.00017 -0.00116 -0.00099 -3.05628 D15 -0.94949 -0.00004 0.00038 -0.00076 -0.00039 -0.94987 D16 1.09131 0.00002 0.00085 -0.00048 0.00037 1.09168 D17 -1.01452 0.00001 0.00066 -0.00087 -0.00021 -1.01473 D18 1.09128 0.00002 0.00086 -0.00047 0.00039 1.09168 D19 3.13208 0.00007 0.00133 -0.00019 0.00115 3.13323 D20 0.00160 0.00000 0.00126 -0.00107 0.00019 0.00179 D21 -3.13838 0.00007 0.00175 0.00014 0.00189 -3.13648 D22 -3.13808 -0.00004 -0.00046 -0.00053 -0.00099 -3.13907 D23 0.00512 0.00004 0.00004 0.00067 0.00071 0.00584 D24 0.98260 0.00003 -0.00249 -0.00007 -0.00256 0.98004 D25 -1.11333 -0.00003 -0.00287 -0.00103 -0.00389 -1.11722 D26 3.11487 -0.00006 -0.00335 -0.00058 -0.00392 3.11095 D27 -2.16082 0.00006 -0.00085 -0.00058 -0.00143 -2.16225 D28 2.02643 0.00000 -0.00122 -0.00154 -0.00276 2.02367 D29 -0.02855 -0.00003 -0.00170 -0.00109 -0.00279 -0.03134 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.008608 0.001800 NO RMS Displacement 0.002331 0.001200 NO Predicted change in Energy=-1.346139D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511992 0.107880 0.256824 2 1 0 1.538730 0.212268 1.328245 3 6 0 2.138349 0.983632 -0.499293 4 1 0 2.682937 1.807547 -0.079129 5 1 0 2.130610 0.915411 -1.571693 6 6 0 0.730204 -1.075292 -0.256772 7 1 0 1.208738 -1.993255 0.074684 8 1 0 0.734186 -1.079543 -1.341687 9 6 0 -1.511693 0.112158 -0.256793 10 1 0 -1.538141 0.216669 -1.328206 11 6 0 -2.135558 0.989647 0.499373 12 1 0 -2.677803 1.815129 0.079252 13 1 0 -2.127992 0.921366 1.571768 14 6 0 -0.733248 -1.073242 0.256741 15 1 0 -1.214370 -1.989834 -0.074769 16 1 0 -0.737243 -1.077542 1.341655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 C 1.315667 2.072304 0.000000 4 H 2.091136 2.415539 1.073290 0.000000 5 H 2.092432 3.042100 1.074595 1.824477 0.000000 6 C 1.508267 2.196316 2.506164 3.486472 2.766416 7 H 2.130705 2.558250 3.171038 4.079586 3.467094 8 H 2.137801 3.073208 2.634007 3.704993 2.445965 9 C 3.067000 3.439106 3.760463 4.527784 3.954814 10 H 3.439108 4.064959 3.846025 4.680661 3.742628 11 C 3.760447 3.846003 4.389038 4.921536 4.742891 12 H 4.527760 4.680630 4.921526 5.363084 5.162940 13 H 3.954784 3.742590 4.742873 5.162927 5.293116 14 C 2.536957 2.821798 3.612255 4.481303 3.936953 15 H 3.455923 3.794372 4.501382 5.441427 4.676550 16 H 2.764261 2.616074 3.988302 4.694677 4.547971 6 7 8 9 10 6 C 0.000000 7 H 1.086975 0.000000 8 H 1.084931 1.751049 0.000000 9 C 2.536954 3.455920 2.764258 0.000000 10 H 2.821794 3.794365 2.616069 1.076824 0.000000 11 C 3.612245 4.501375 3.988293 1.315667 2.072305 12 H 4.481289 5.441416 4.694663 2.091135 2.415542 13 H 3.936938 4.676542 4.547958 2.092433 3.042100 14 C 1.550932 2.156590 2.169879 1.508266 2.196311 15 H 2.156589 2.427715 2.496113 2.130705 2.558239 16 H 2.169878 2.496114 3.060299 2.137801 3.073203 11 12 13 14 15 11 C 0.000000 12 H 1.073290 0.000000 13 H 1.074593 1.824475 0.000000 14 C 2.506163 3.486471 2.766418 0.000000 15 H 3.171046 4.079595 3.467113 1.086976 0.000000 16 H 2.634007 3.704994 2.445970 1.084930 1.751052 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 -1.460193 -0.109654 0.468451 2 1 0 -1.334691 -0.214113 1.532826 3 6 0 -2.186155 -0.986267 -0.191480 4 1 0 -2.664559 -1.810963 0.301426 5 1 0 -2.330553 -0.918003 -1.254138 6 6 0 -0.760722 1.074635 -0.150473 7 1 0 -1.188737 1.991912 0.245660 8 1 0 -0.918408 1.078914 -1.223875 9 6 0 1.460201 -0.109648 -0.468454 10 1 0 1.334703 -0.214090 -1.532828 11 6 0 2.186144 -0.986278 0.191475 12 1 0 2.664533 -1.810982 -0.301435 13 1 0 2.330523 -0.918041 1.254136 14 6 0 0.760730 1.074636 0.150479 15 1 0 1.188743 1.991916 -0.245651 16 1 0 0.918416 1.078909 1.223881 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7430163 2.1870198 1.7840737 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 218.7377060098 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\chair_ts_guess_lh2313_irc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000193 0.000001 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691666995 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0018 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 0.000021977 0.000029122 0.000010663 2 1 -0.000006937 -0.000009352 0.000002386 3 6 -0.000025654 0.000000874 -0.000008118 4 1 0.000003686 -0.000009621 0.000001485 5 1 0.000009233 -0.000001711 0.000002914 6 6 -0.000046026 -0.000020915 -0.000010982 7 1 -0.000013386 0.000013447 0.000009570 8 1 -0.000001755 -0.000001775 -0.000011621 9 6 -0.000021314 0.000029115 -0.000008007 10 1 0.000006077 -0.000008770 -0.000004103 11 6 0.000026823 0.000002816 0.000005497 12 1 -0.000004187 -0.000010461 -0.000001335 13 1 -0.000009650 -0.000002687 -0.000001535 14 6 0.000045710 -0.000022243 0.000009988 15 1 0.000013842 0.000014095 -0.000008819 16 1 0.000001563 -0.000001936 0.000012019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046026 RMS 0.000015528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054318 RMS 0.000009809 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.33D-06 DEPred=-1.35D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 8.4853D-01 3.4876D-02 Trust test= 9.87D-01 RLast= 1.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00142 0.00308 0.00662 0.01727 0.01844 Eigenvalues --- 0.03201 0.03201 0.03232 0.03519 0.04125 Eigenvalues --- 0.04655 0.05421 0.05456 0.09173 0.09228 Eigenvalues --- 0.12633 0.12760 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16058 0.19983 0.21963 Eigenvalues --- 0.22000 0.22405 0.27974 0.31567 0.31614 Eigenvalues --- 0.35189 0.35273 0.35413 0.35457 0.36317 Eigenvalues --- 0.36390 0.36608 0.36814 0.36820 0.37531 Eigenvalues --- 0.62966 0.65434 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.60154032D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89057 0.14010 -0.00118 -0.07080 0.04130 Iteration 1 RMS(Cart)= 0.00078793 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R2 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R3 2.85021 0.00001 -0.00004 0.00008 0.00004 2.85025 R4 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02821 R5 2.03069 0.00000 0.00002 -0.00003 0.00000 2.03069 R6 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R7 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R8 2.93084 -0.00005 -0.00006 -0.00014 -0.00021 2.93063 R9 2.03490 0.00000 0.00001 0.00000 0.00001 2.03491 R10 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R11 2.85021 0.00001 -0.00003 0.00008 0.00004 2.85025 R12 2.02822 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R13 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R14 2.05409 -0.00002 0.00001 -0.00005 -0.00004 2.05405 R15 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 A1 2.08917 0.00001 0.00003 0.00004 0.00007 2.08924 A2 2.01277 -0.00001 0.00003 -0.00009 -0.00006 2.01272 A3 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A4 2.12652 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A5 2.12685 0.00001 0.00002 0.00002 0.00004 2.12690 A6 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A7 1.90758 0.00000 0.00001 -0.00005 -0.00004 1.90754 A8 1.91951 0.00001 0.00002 0.00005 0.00007 1.91957 A9 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A10 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A11 1.89185 -0.00001 -0.00010 0.00000 -0.00010 1.89174 A12 1.91194 0.00001 0.00001 0.00006 0.00007 1.91201 A13 2.08918 0.00001 0.00002 0.00004 0.00007 2.08924 A14 2.01277 -0.00001 0.00003 -0.00009 -0.00005 2.01272 A15 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A16 2.12652 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A17 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A18 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A19 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A20 1.89185 -0.00001 -0.00010 0.00000 -0.00010 1.89174 A21 1.91194 0.00001 0.00001 0.00006 0.00007 1.91201 A22 1.90758 0.00000 0.00001 -0.00004 -0.00004 1.90754 A23 1.91951 0.00000 0.00002 0.00004 0.00007 1.91958 A24 1.87550 0.00000 0.00002 0.00004 0.00006 1.87556 D1 0.00180 0.00001 0.00016 0.00003 0.00019 0.00199 D2 -3.13650 -0.00001 0.00003 -0.00022 -0.00020 -3.13670 D3 -3.13905 0.00001 0.00012 0.00014 0.00026 -3.13879 D4 0.00583 -0.00001 -0.00001 -0.00012 -0.00013 0.00570 D5 -1.11724 0.00001 -0.00068 0.00012 -0.00056 -1.11780 D6 3.11094 0.00000 -0.00071 0.00006 -0.00065 3.11029 D7 0.98003 -0.00001 -0.00077 0.00002 -0.00075 0.97928 D8 2.02364 0.00001 -0.00064 0.00002 -0.00062 2.02302 D9 -0.03137 0.00000 -0.00068 -0.00004 -0.00072 -0.03208 D10 -2.16227 -0.00001 -0.00073 -0.00008 -0.00081 -2.16309 D11 1.12049 0.00001 -0.00024 -0.00028 -0.00052 1.11997 D12 -3.05628 0.00000 -0.00027 -0.00039 -0.00066 -3.05695 D13 -1.01473 0.00000 -0.00031 -0.00031 -0.00061 -1.01535 D14 -3.05628 0.00000 -0.00027 -0.00040 -0.00067 -3.05695 D15 -0.94987 -0.00001 -0.00030 -0.00051 -0.00082 -0.95069 D16 1.09168 0.00000 -0.00034 -0.00043 -0.00077 1.09091 D17 -1.01473 0.00000 -0.00031 -0.00031 -0.00061 -1.01535 D18 1.09168 0.00000 -0.00034 -0.00042 -0.00076 1.09091 D19 3.13323 0.00000 -0.00037 -0.00034 -0.00071 3.13252 D20 0.00179 0.00001 0.00016 0.00004 0.00020 0.00200 D21 -3.13648 -0.00001 0.00002 -0.00025 -0.00022 -3.13671 D22 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D23 0.00584 -0.00001 -0.00002 -0.00013 -0.00014 0.00570 D24 0.98004 -0.00001 -0.00077 0.00003 -0.00074 0.97930 D25 -1.11722 0.00001 -0.00067 0.00012 -0.00056 -1.11778 D26 3.11095 0.00000 -0.00071 0.00007 -0.00065 3.11030 D27 -2.16225 -0.00001 -0.00073 -0.00009 -0.00082 -2.16308 D28 2.02367 0.00001 -0.00064 0.00000 -0.00064 2.02303 D29 -0.03134 0.00000 -0.00068 -0.00005 -0.00073 -0.03207 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002351 0.001800 NO RMS Displacement 0.000788 0.001200 YES Predicted change in Energy=-3.371580D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511792 0.108224 0.256586 2 1 0 1.537859 0.213220 1.327966 3 6 0 2.138771 0.983377 -0.499699 4 1 0 2.683390 1.807338 -0.079680 5 1 0 2.131841 0.914421 -1.572054 6 6 0 0.730151 -1.075181 -0.256761 7 1 0 1.208707 -1.992969 0.075090 8 1 0 0.734197 -1.079797 -1.341690 9 6 0 -1.511484 0.112511 -0.256554 10 1 0 -1.537265 0.217628 -1.327929 11 6 0 -2.135975 0.989400 0.499777 12 1 0 -2.678268 1.814916 0.079802 13 1 0 -2.129237 0.920371 1.572129 14 6 0 -0.733191 -1.073127 0.256730 15 1 0 -1.214339 -1.989541 -0.075171 16 1 0 -0.737250 -1.077790 1.341659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.315660 2.072341 0.000000 4 H 2.091101 2.415558 1.073283 0.000000 5 H 2.092448 3.042140 1.074592 1.824469 0.000000 6 C 1.508290 2.196299 2.506171 3.486462 2.766451 7 H 2.130684 2.558380 3.170811 4.079336 3.466725 8 H 2.137881 3.073244 2.634097 3.705074 2.446095 9 C 3.066517 3.437926 3.760570 4.527768 3.955681 10 H 3.437936 4.063272 3.845201 4.679661 3.742653 11 C 3.760561 3.845180 4.390039 4.922507 4.744720 12 H 4.527765 4.679645 4.922514 5.364034 5.164946 13 H 3.955670 3.742629 4.744716 5.164935 5.295536 14 C 2.536837 2.821330 3.612418 4.481437 3.937412 15 H 3.455789 3.794146 4.501313 5.441379 4.676599 16 H 2.764454 2.615916 3.988798 4.695205 4.548661 6 7 8 9 10 6 C 0.000000 7 H 1.086957 0.000000 8 H 1.084947 1.751089 0.000000 9 C 2.536836 3.455789 2.764453 0.000000 10 H 2.821335 3.794149 2.615920 1.076827 0.000000 11 C 3.612413 4.501310 3.988793 1.315660 2.072341 12 H 4.481435 5.441378 4.695202 2.091101 2.415558 13 H 3.937406 4.676596 4.548655 2.092448 3.042139 14 C 1.550822 2.156403 2.169844 1.508290 2.196298 15 H 2.156403 2.427704 2.495696 2.130685 2.558375 16 H 2.169843 2.495697 3.060314 2.137882 3.073244 11 12 13 14 15 11 C 0.000000 12 H 1.073283 0.000000 13 H 1.074592 1.824469 0.000000 14 C 2.506171 3.486462 2.766451 0.000000 15 H 3.170815 4.079338 3.466731 1.086958 0.000000 16 H 2.634097 3.705075 2.446096 1.084946 1.751089 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 -1.459921 -0.109955 0.468517 2 1 0 -1.333518 -0.215017 1.532727 3 6 0 -2.186669 -0.985973 -0.191326 4 1 0 -2.665011 -1.810715 0.301550 5 1 0 -2.332103 -0.916977 -1.253793 6 6 0 -0.760703 1.074569 -0.150300 7 1 0 -1.188597 1.991670 0.246322 8 1 0 -0.918697 1.079209 -1.223671 9 6 0 1.459924 -0.109953 -0.468518 10 1 0 1.333532 -0.215003 -1.532730 11 6 0 2.186662 -0.985979 0.191324 12 1 0 2.665010 -1.810716 -0.301555 13 1 0 2.332092 -0.916990 1.253792 14 6 0 0.760706 1.074569 0.150303 15 1 0 1.188598 1.991672 -0.246317 16 1 0 0.918700 1.079207 1.223674 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446681 2.1866025 1.7839072 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 218.7382027739 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\chair_ts_guess_lh2313_irc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000078 -0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691667021 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0018 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 0.000014037 0.000007813 -0.000002947 2 1 -0.000003399 -0.000002722 -0.000001171 3 6 0.000004701 -0.000006969 -0.000000188 4 1 -0.000002506 0.000003078 0.000000139 5 1 -0.000002139 0.000001671 0.000001685 6 6 -0.000008695 -0.000005159 0.000002331 7 1 0.000003885 0.000001039 0.000000439 8 1 0.000001187 0.000001175 0.000002342 9 6 -0.000014145 0.000007234 0.000003383 10 1 0.000003579 -0.000002472 0.000000905 11 6 -0.000005760 -0.000007097 -0.000000247 12 1 0.000002911 0.000003151 -0.000000035 13 1 0.000002522 0.000001808 -0.000001400 14 6 0.000009001 -0.000005095 -0.000002668 15 1 -0.000003949 0.000001286 -0.000000373 16 1 -0.000001232 0.000001260 -0.000002197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014145 RMS 0.000004683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009791 RMS 0.000003126 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.63D-08 DEPred=-3.37D-08 R= 7.80D-01 Trust test= 7.80D-01 RLast= 3.24D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01839 Eigenvalues --- 0.03201 0.03201 0.03264 0.03716 0.04125 Eigenvalues --- 0.04995 0.05421 0.05445 0.09226 0.09360 Eigenvalues --- 0.12670 0.12760 0.15448 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16090 0.20615 0.21963 Eigenvalues --- 0.22000 0.22793 0.28655 0.31567 0.32104 Eigenvalues --- 0.35189 0.35285 0.35413 0.35753 0.36317 Eigenvalues --- 0.36406 0.36608 0.36815 0.36878 0.37711 Eigenvalues --- 0.62966 0.65444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.50545090D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84880 0.15272 -0.00190 0.00425 -0.00387 Iteration 1 RMS(Cart)= 0.00008853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R3 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R4 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R5 2.03069 0.00000 0.00000 0.00000 0.00000 2.03068 R6 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R7 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R8 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R11 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R12 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R13 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R14 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R15 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A2 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A3 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A4 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A5 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A6 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A7 1.90754 -0.00001 0.00001 -0.00004 -0.00004 1.90750 A8 1.91957 0.00000 -0.00001 0.00000 -0.00001 1.91956 A9 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A10 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A11 1.89174 0.00000 0.00001 0.00000 0.00001 1.89175 A12 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A13 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A14 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A15 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A16 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A17 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A18 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A19 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A20 1.89174 0.00000 0.00001 0.00000 0.00001 1.89175 A21 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A22 1.90754 -0.00001 0.00001 -0.00004 -0.00004 1.90750 A23 1.91958 0.00000 -0.00001 0.00000 -0.00001 1.91956 A24 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 D1 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D2 -3.13670 0.00000 0.00004 0.00004 0.00007 -3.13662 D3 -3.13879 0.00000 -0.00003 -0.00007 -0.00009 -3.13888 D4 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D5 -1.11780 0.00000 -0.00010 -0.00004 -0.00013 -1.11793 D6 3.11029 0.00000 -0.00008 -0.00003 -0.00010 3.11018 D7 0.97928 0.00000 -0.00007 -0.00006 -0.00013 0.97915 D8 2.02302 0.00000 -0.00010 0.00002 -0.00008 2.02294 D9 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D10 -2.16309 0.00000 -0.00007 0.00000 -0.00008 -2.16316 D11 1.11997 0.00000 -0.00008 0.00010 0.00002 1.11999 D12 -3.05695 0.00000 -0.00006 0.00005 0.00000 -3.05695 D13 -1.01535 0.00000 -0.00007 0.00007 0.00000 -1.01534 D14 -3.05695 0.00000 -0.00006 0.00005 0.00000 -3.05695 D15 -0.95069 0.00000 -0.00003 0.00001 -0.00002 -0.95071 D16 1.09091 0.00000 -0.00004 0.00003 -0.00002 1.09090 D17 -1.01535 0.00000 -0.00007 0.00007 0.00000 -1.01534 D18 1.09091 0.00000 -0.00004 0.00003 -0.00002 1.09090 D19 3.13252 0.00000 -0.00006 0.00005 -0.00001 3.13251 D20 0.00200 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D21 -3.13671 0.00000 0.00004 0.00004 0.00009 -3.13662 D22 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D23 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D24 0.97930 0.00000 -0.00007 -0.00007 -0.00014 0.97916 D25 -1.11778 0.00000 -0.00010 -0.00005 -0.00014 -1.11792 D26 3.11030 0.00000 -0.00008 -0.00003 -0.00011 3.11019 D27 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16315 D28 2.02303 0.00000 -0.00010 0.00001 -0.00008 2.02295 D29 -0.03207 0.00000 -0.00008 0.00003 -0.00005 -0.03212 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000293 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-2.268833D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3157 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0733 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0746 -DE/DX = 0.0 ! ! R6 R(6,7) 1.087 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3157 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5083 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0733 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.087 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7048 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.3201 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9751 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8382 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8622 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.2993 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.2941 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.9835 -DE/DX = 0.0 ! ! A9 A(1,6,14) 112.0407 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4615 -DE/DX = 0.0 ! ! A11 A(7,6,14) 108.389 -DE/DX = 0.0 ! ! A12 A(8,6,14) 109.5499 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.7048 -DE/DX = 0.0 ! ! A14 A(10,9,14) 115.3201 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9751 -DE/DX = 0.0 ! ! A16 A(9,11,12) 121.8382 -DE/DX = 0.0 ! ! A17 A(9,11,13) 121.8623 -DE/DX = 0.0 ! ! A18 A(12,11,13) 116.2993 -DE/DX = 0.0 ! ! A19 A(6,14,9) 112.0406 -DE/DX = 0.0 ! ! A20 A(6,14,15) 108.3889 -DE/DX = 0.0 ! ! A21 A(6,14,16) 109.5499 -DE/DX = 0.0 ! ! A22 A(9,14,15) 109.2941 -DE/DX = 0.0 ! ! A23 A(9,14,16) 109.9836 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4615 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.1142 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.7195 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -179.8396 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.3267 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -64.0451 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 178.2063 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) 56.1087 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 115.9104 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -1.8381 -DE/DX = 0.0 ! ! D10 D(3,1,6,14) -123.9358 -DE/DX = 0.0 ! ! D11 D(1,6,14,9) 64.1698 -DE/DX = 0.0 ! ! D12 D(1,6,14,15) -175.1503 -DE/DX = 0.0 ! ! D13 D(1,6,14,16) -58.1751 -DE/DX = 0.0 ! ! D14 D(7,6,14,9) -175.1503 -DE/DX = 0.0 ! ! D15 D(7,6,14,15) -54.4704 -DE/DX = 0.0 ! ! D16 D(7,6,14,16) 62.5048 -DE/DX = 0.0 ! ! D17 D(8,6,14,9) -58.1751 -DE/DX = 0.0 ! ! D18 D(8,6,14,15) 62.5048 -DE/DX = 0.0 ! ! D19 D(8,6,14,16) 179.4801 -DE/DX = 0.0 ! ! D20 D(10,9,11,12) 0.1143 -DE/DX = 0.0 ! ! D21 D(10,9,11,13) -179.7201 -DE/DX = 0.0 ! ! D22 D(14,9,11,12) -179.8392 -DE/DX = 0.0 ! ! D23 D(14,9,11,13) 0.3264 -DE/DX = 0.0 ! ! D24 D(10,9,14,6) 56.1095 -DE/DX = 0.0 ! ! D25 D(10,9,14,15) -64.0442 -DE/DX = 0.0 ! ! D26 D(10,9,14,16) 178.2072 -DE/DX = 0.0 ! ! D27 D(11,9,14,6) -123.9351 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 115.9112 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -1.8375 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511792 0.108224 0.256586 2 1 0 1.537859 0.213220 1.327966 3 6 0 2.138771 0.983377 -0.499699 4 1 0 2.683390 1.807338 -0.079680 5 1 0 2.131841 0.914421 -1.572054 6 6 0 0.730151 -1.075181 -0.256761 7 1 0 1.208707 -1.992969 0.075090 8 1 0 0.734197 -1.079797 -1.341690 9 6 0 -1.511484 0.112511 -0.256554 10 1 0 -1.537265 0.217628 -1.327929 11 6 0 -2.135975 0.989400 0.499777 12 1 0 -2.678268 1.814916 0.079802 13 1 0 -2.129237 0.920371 1.572129 14 6 0 -0.733191 -1.073127 0.256730 15 1 0 -1.214339 -1.989541 -0.075171 16 1 0 -0.737250 -1.077790 1.341659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.315660 2.072341 0.000000 4 H 2.091101 2.415558 1.073283 0.000000 5 H 2.092448 3.042140 1.074592 1.824469 0.000000 6 C 1.508290 2.196299 2.506171 3.486462 2.766451 7 H 2.130684 2.558380 3.170811 4.079336 3.466725 8 H 2.137881 3.073244 2.634097 3.705074 2.446095 9 C 3.066517 3.437926 3.760570 4.527768 3.955681 10 H 3.437936 4.063272 3.845201 4.679661 3.742653 11 C 3.760561 3.845180 4.390039 4.922507 4.744720 12 H 4.527765 4.679645 4.922514 5.364034 5.164946 13 H 3.955670 3.742629 4.744716 5.164935 5.295536 14 C 2.536837 2.821330 3.612418 4.481437 3.937412 15 H 3.455789 3.794146 4.501313 5.441379 4.676599 16 H 2.764454 2.615916 3.988798 4.695205 4.548661 6 7 8 9 10 6 C 0.000000 7 H 1.086957 0.000000 8 H 1.084947 1.751089 0.000000 9 C 2.536836 3.455789 2.764453 0.000000 10 H 2.821335 3.794149 2.615920 1.076827 0.000000 11 C 3.612413 4.501310 3.988793 1.315660 2.072341 12 H 4.481435 5.441378 4.695202 2.091101 2.415558 13 H 3.937406 4.676596 4.548655 2.092448 3.042139 14 C 1.550822 2.156403 2.169844 1.508290 2.196298 15 H 2.156403 2.427704 2.495696 2.130685 2.558375 16 H 2.169843 2.495697 3.060314 2.137882 3.073244 11 12 13 14 15 11 C 0.000000 12 H 1.073283 0.000000 13 H 1.074592 1.824469 0.000000 14 C 2.506171 3.486462 2.766451 0.000000 15 H 3.170815 4.079338 3.466731 1.086958 0.000000 16 H 2.634097 3.705075 2.446096 1.084946 1.751089 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 -1.459921 -0.109955 0.468517 2 1 0 -1.333518 -0.215017 1.532727 3 6 0 -2.186669 -0.985973 -0.191326 4 1 0 -2.665011 -1.810715 0.301550 5 1 0 -2.332103 -0.916977 -1.253793 6 6 0 -0.760703 1.074569 -0.150300 7 1 0 -1.188597 1.991670 0.246322 8 1 0 -0.918697 1.079209 -1.223671 9 6 0 1.459924 -0.109953 -0.468518 10 1 0 1.333532 -0.215003 -1.532730 11 6 0 2.186662 -0.985979 0.191324 12 1 0 2.665010 -1.810716 -0.301555 13 1 0 2.332092 -0.916990 1.253792 14 6 0 0.760706 1.074569 0.150303 15 1 0 1.188598 1.991672 -0.246317 16 1 0 0.918700 1.079207 1.223674 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446681 2.1866025 1.7839072 ********************************************************************** 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 -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01702 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266748 0.398152 0.549010 -0.051146 -0.055068 0.267076 2 H 0.398152 0.461019 -0.040205 -0.002165 0.002328 -0.041260 3 C 0.549010 -0.040205 5.187656 0.396374 0.399978 -0.078349 4 H -0.051146 -0.002165 0.396374 0.467188 -0.021818 0.002631 5 H -0.055068 0.002328 0.399978 -0.021818 0.472004 -0.001964 6 C 0.267076 -0.041260 -0.078349 0.002631 -0.001964 5.458653 7 H -0.048813 -0.000154 0.000533 -0.000064 0.000080 0.387702 8 H -0.050528 0.002267 0.001954 0.000056 0.002358 0.391223 9 C 0.001762 0.000186 0.000696 0.000006 0.000027 -0.090307 10 H 0.000186 0.000019 0.000060 0.000001 0.000028 -0.000404 11 C 0.000696 0.000060 -0.000064 0.000004 0.000000 0.000848 12 H 0.000006 0.000001 0.000004 0.000000 0.000000 -0.000071 13 H 0.000027 0.000028 0.000000 0.000000 0.000000 0.000001 14 C -0.090306 -0.000404 0.000848 -0.000071 0.000001 0.248417 15 H 0.003923 -0.000024 -0.000049 0.000001 0.000000 -0.045026 16 H -0.001258 0.001946 0.000080 0.000001 0.000004 -0.041199 7 8 9 10 11 12 1 C -0.048813 -0.050528 0.001762 0.000186 0.000696 0.000006 2 H -0.000154 0.002267 0.000186 0.000019 0.000060 0.000001 3 C 0.000533 0.001954 0.000696 0.000060 -0.000064 0.000004 4 H -0.000064 0.000056 0.000006 0.000001 0.000004 0.000000 5 H 0.000080 0.002358 0.000027 0.000028 0.000000 0.000000 6 C 0.387702 0.391223 -0.090307 -0.000404 0.000848 -0.000071 7 H 0.503810 -0.023223 0.003923 -0.000024 -0.000049 0.000001 8 H -0.023223 0.501006 -0.001258 0.001945 0.000080 0.000001 9 C 0.003923 -0.001258 5.266748 0.398152 0.549009 -0.051146 10 H -0.000024 0.001945 0.398152 0.461019 -0.040205 -0.002165 11 C -0.000049 0.000080 0.549009 -0.040205 5.187656 0.396374 12 H 0.000001 0.000001 -0.051146 -0.002165 0.396374 0.467188 13 H 0.000000 0.000004 -0.055068 0.002328 0.399978 -0.021818 14 C -0.045026 -0.041199 0.267077 -0.041260 -0.078349 0.002631 15 H -0.001409 -0.001294 -0.048813 -0.000154 0.000533 -0.000064 16 H -0.001294 0.002908 -0.050528 0.002267 0.001954 0.000056 13 14 15 16 1 C 0.000027 -0.090306 0.003923 -0.001258 2 H 0.000028 -0.000404 -0.000024 0.001946 3 C 0.000000 0.000848 -0.000049 0.000080 4 H 0.000000 -0.000071 0.000001 0.000001 5 H 0.000000 0.000001 0.000000 0.000004 6 C 0.000001 0.248417 -0.045026 -0.041199 7 H 0.000000 -0.045026 -0.001409 -0.001294 8 H 0.000004 -0.041199 -0.001294 0.002908 9 C -0.055068 0.267077 -0.048813 -0.050528 10 H 0.002328 -0.041260 -0.000154 0.002267 11 C 0.399978 -0.078349 0.000533 0.001954 12 H -0.021818 0.002631 -0.000064 0.000056 13 H 0.472004 -0.001964 0.000080 0.002358 14 C -0.001964 5.458652 0.387702 0.391223 15 H 0.000080 0.387702 0.503810 -0.023223 16 H 0.002358 0.391223 -0.023223 0.501006 Mulliken charges: 1 1 C -0.190466 2 H 0.218208 3 C -0.418525 4 H 0.209003 5 H 0.202042 6 C -0.457969 7 H 0.224008 8 H 0.213698 9 C -0.190466 10 H 0.218208 11 C -0.418525 12 H 0.209003 13 H 0.202042 14 C -0.457970 15 H 0.224008 16 H 0.213698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027742 3 C -0.007480 6 C -0.020263 9 C 0.027742 11 C -0.007479 14 C -0.020263 Electronic spatial extent (au): = 735.8193 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3806 Z= 0.0000 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7339 YY= -38.3910 ZZ= -36.3678 XY= 0.0000 XZ= 0.6192 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9030 YY= 0.4399 ZZ= 2.4631 XY= 0.0000 XZ= 0.6192 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 1.2403 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2179 XXZ= -0.0001 XZZ= 0.0000 YZZ= -0.8673 YYZ= 0.0000 XYZ= 0.3099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1570 YYYY= -250.2969 ZZZZ= -92.9470 XXXY= 0.0000 XXXZ= 8.4499 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 3.2491 ZZZY= -0.0001 XXYY= -136.6655 XXZZ= -121.0235 YYZZ= -59.6703 XXYZ= 0.0000 YYXZ= -3.8721 ZZXY= 0.0000 N-N= 2.187382027739D+02 E-N=-9.757274847421D+02 KE= 2.312793205855D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RHF|3-21G|C6H10|LH2313|27-Nov-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,1.511792449,0.1082242008,0.2565859699|H,1.537859333 3,0.213219531,1.3279657199|C,2.1387709027,0.9833771828,-0.4996990091|H ,2.683389878,1.8073379862,-0.0796804143|H,2.1318412008,0.914420747,-1. 5720542071|C,0.7301509166,-1.0751814372,-0.2567608941|H,1.2087074624,- 1.9929694331,0.0750903637|H,0.7341969441,-1.0797969857,-1.3416901574|C ,-1.5114835147,0.1125113152,-0.2565544842|H,-1.5372646122,0.2176278712 ,-1.3279288355|C,-2.1359752212,0.9893999807,0.4997772766|H,-2.67826783 08,1.8149159391,0.0798015901|H,-2.1292365012,0.9203712219,1.5721286346 |C,-0.7331914853,-1.0731271081,0.2567301699|H,-1.2143394824,-1.9895414 852,-0.0751706734|H,-0.7372504391,-1.0777895266,1.3416589503||Version= EM64W-G09RevD.01|State=1-A|HF=-231.691667|RMSD=4.553e-009|RMSF=4.683e- 006|Dipole=-0.0002164,-0.1497253,-0.0000042|Quadrupole=-2.2072933,0.32 7068,1.8802253,0.003585,0.1187064,-0.0001962|PG=C01 [X(C6H10)]||@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 17:26:36 2015.