Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1344. 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 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\chair_ts_guess_opti mised_ylc - ISC - Copy.chk Default route: MaxDisk=10GB -------------------------------------------- # opt rhf/3-21g scrf=check geom=connectivity -------------------------------------------- 1/14=-1,18=20,19=15,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=1,116=1/1,2,3; 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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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 2.06728 1.02074 -0.45497 C 1.51912 0.07514 0.27766 H 2.6154 1.83175 -0.01465 H 1.98797 1.02603 -1.52699 C 0.72952 -1.09044 -0.26243 H 1.61538 0.10744 1.35023 H 1.20453 -2.01906 0.04265 H 0.72466 -1.06688 -1.34705 C -2.06535 1.02462 0.455 C -1.51898 0.078 -0.27766 H -2.61194 1.83668 0.0147 H -1.98603 1.02973 1.52701 C -0.73157 -1.08907 0.2624 H -1.61518 0.11052 -1.35022 H -1.20834 -2.01679 -0.0427 H -0.72667 -1.06555 1.34702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3158 estimate D2E/DX2 ! ! R2 R(1,3) 1.0733 estimate D2E/DX2 ! ! R3 R(1,4) 1.075 estimate D2E/DX2 ! ! R4 R(2,5) 1.5079 estimate D2E/DX2 ! ! R5 R(2,6) 1.0774 estimate D2E/DX2 ! ! R6 R(5,7) 1.0868 estimate D2E/DX2 ! ! R7 R(5,8) 1.0849 estimate D2E/DX2 ! ! R8 R(5,13) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.3158 estimate D2E/DX2 ! ! R10 R(9,11) 1.0733 estimate D2E/DX2 ! ! R11 R(9,12) 1.075 estimate D2E/DX2 ! ! R12 R(10,13) 1.5079 estimate D2E/DX2 ! ! R13 R(10,14) 1.0774 estimate D2E/DX2 ! ! R14 R(13,15) 1.0868 estimate D2E/DX2 ! ! R15 R(13,16) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.8254 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8742 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.3 estimate D2E/DX2 ! ! A4 A(1,2,5) 125.0449 estimate D2E/DX2 ! ! A5 A(1,2,6) 119.7052 estimate D2E/DX2 ! ! A6 A(5,2,6) 115.2484 estimate D2E/DX2 ! ! A7 A(2,5,7) 109.3343 estimate D2E/DX2 ! ! A8 A(2,5,8) 110.0989 estimate D2E/DX2 ! ! A9 A(2,5,13) 111.7807 estimate D2E/DX2 ! ! A10 A(7,5,8) 107.5276 estimate D2E/DX2 ! ! A11 A(7,5,13) 108.4946 estimate D2E/DX2 ! ! A12 A(8,5,13) 109.4956 estimate D2E/DX2 ! ! A13 A(10,9,11) 121.8254 estimate D2E/DX2 ! ! A14 A(10,9,12) 121.8742 estimate D2E/DX2 ! ! A15 A(11,9,12) 116.3 estimate D2E/DX2 ! ! A16 A(9,10,13) 125.045 estimate D2E/DX2 ! ! A17 A(9,10,14) 119.7051 estimate D2E/DX2 ! ! A18 A(13,10,14) 115.2484 estimate D2E/DX2 ! ! A19 A(5,13,10) 111.7807 estimate D2E/DX2 ! ! A20 A(5,13,15) 108.4946 estimate D2E/DX2 ! ! A21 A(5,13,16) 109.4955 estimate D2E/DX2 ! ! A22 A(10,13,15) 109.3343 estimate D2E/DX2 ! ! A23 A(10,13,16) 110.0989 estimate D2E/DX2 ! ! A24 A(15,13,16) 107.5277 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.6632 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.1322 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.1019 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.6328 estimate D2E/DX2 ! ! D5 D(1,2,5,7) 121.0249 estimate D2E/DX2 ! ! D6 D(1,2,5,8) 3.1039 estimate D2E/DX2 ! ! D7 D(1,2,5,13) -118.8282 estimate D2E/DX2 ! ! D8 D(6,2,5,7) -59.4255 estimate D2E/DX2 ! ! D9 D(6,2,5,8) -177.3465 estimate D2E/DX2 ! ! D10 D(6,2,5,13) 60.7214 estimate D2E/DX2 ! ! D11 D(2,5,13,10) 67.1949 estimate D2E/DX2 ! ! D12 D(2,5,13,15) -172.1676 estimate D2E/DX2 ! ! D13 D(2,5,13,16) -55.0833 estimate D2E/DX2 ! ! D14 D(7,5,13,10) -172.1676 estimate D2E/DX2 ! ! D15 D(7,5,13,15) -51.5301 estimate D2E/DX2 ! ! D16 D(7,5,13,16) 65.5542 estimate D2E/DX2 ! ! D17 D(8,5,13,10) -55.0834 estimate D2E/DX2 ! ! D18 D(8,5,13,15) 65.5541 estimate D2E/DX2 ! ! D19 D(8,5,13,16) -177.3615 estimate D2E/DX2 ! ! D20 D(11,9,10,13) 179.6633 estimate D2E/DX2 ! ! D21 D(11,9,10,14) 0.1323 estimate D2E/DX2 ! ! D22 D(12,9,10,13) -0.1018 estimate D2E/DX2 ! ! D23 D(12,9,10,14) -179.6328 estimate D2E/DX2 ! ! D24 D(9,10,13,5) -118.8282 estimate D2E/DX2 ! ! D25 D(9,10,13,15) 121.0249 estimate D2E/DX2 ! ! D26 D(9,10,13,16) 3.1038 estimate D2E/DX2 ! ! D27 D(14,10,13,5) 60.7214 estimate D2E/DX2 ! ! D28 D(14,10,13,15) -59.4255 estimate D2E/DX2 ! ! D29 D(14,10,13,16) -177.3466 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 2.067280 1.020743 -0.454970 2 6 0 1.519122 0.075135 0.277661 3 1 0 2.615398 1.831752 -0.014654 4 1 0 1.987968 1.026028 -1.526985 5 6 0 0.729521 -1.090442 -0.262426 6 1 0 1.615380 0.107439 1.350226 7 1 0 1.204534 -2.019064 0.042645 8 1 0 0.724662 -1.066878 -1.347046 9 6 0 -2.065354 1.024624 0.454997 10 6 0 -1.518978 0.078004 -0.277659 11 1 0 -2.611943 1.836675 0.014703 12 1 0 -1.986032 1.029731 1.527012 13 6 0 -0.731574 -1.089073 0.262397 14 1 0 -1.615175 0.110518 -1.350223 15 1 0 -1.208335 -2.016790 -0.042699 16 1 0 -0.726670 -1.065546 1.347018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315827 0.000000 3 H 1.073335 2.091165 0.000000 4 H 1.074958 2.093027 1.824830 0.000000 5 C 2.506746 1.507890 3.486709 2.768076 0.000000 6 H 2.072938 1.077360 2.415821 3.043184 2.195521 7 H 3.198809 2.130697 4.101537 3.514270 1.086759 8 H 2.637534 2.138933 3.708397 2.451240 1.084887 9 C 4.231633 3.712337 4.772994 4.511948 3.577643 10 C 3.712337 3.088437 4.498652 3.841645 2.534018 11 H 4.772993 4.498652 5.227426 4.918651 4.450865 12 H 4.511948 3.841645 4.918651 5.011944 3.882197 13 C 3.577642 2.534018 4.450865 3.882196 1.552495 14 H 3.897494 3.532007 4.758586 3.721833 2.850124 15 H 4.486226 3.452217 5.425219 4.655985 2.159094 16 H 3.925037 2.736468 4.627948 4.472565 2.170581 6 7 8 9 10 6 H 0.000000 7 H 2.529936 0.000000 8 H 3.073707 1.751621 0.000000 9 C 3.897495 4.486228 3.925039 0.000000 10 C 3.532007 3.452218 2.736469 1.315827 0.000000 11 H 4.758586 5.425219 4.627949 1.073334 2.091165 12 H 3.721833 4.655986 4.472565 1.074958 2.093027 13 C 2.850124 2.159094 2.170581 2.506747 1.507891 14 H 4.210572 3.798152 2.619372 2.072938 1.077360 15 H 3.798152 2.414379 2.517962 3.198809 2.130696 16 H 2.619371 2.517962 3.060122 2.637534 2.138933 11 12 13 14 15 11 H 0.000000 12 H 1.824829 0.000000 13 C 3.486709 2.768076 0.000000 14 H 2.415820 3.043184 2.195521 0.000000 15 H 4.101537 3.514270 1.086758 2.529936 0.000000 16 H 3.708396 2.451240 1.084887 3.073707 1.751622 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 -2.105795 -1.025123 -0.205680 2 6 0 -1.475176 -0.079009 0.456579 3 1 0 -2.596821 -1.836654 0.296673 4 1 0 -2.154703 -1.030319 -1.279513 5 6 0 -0.756599 1.087319 -0.173548 6 1 0 -1.442994 -0.111418 1.532971 7 1 0 -1.192769 2.015489 0.186036 8 1 0 -0.880913 1.063774 -1.251031 9 6 0 2.105796 -1.025123 0.205680 10 6 0 1.475177 -0.079008 -0.456579 11 1 0 2.596822 -1.836653 -0.296673 12 1 0 2.154703 -1.030319 1.279512 13 6 0 0.756598 1.087319 0.173548 14 1 0 1.442994 -0.111417 -1.532970 15 1 0 1.192768 2.015489 -0.186036 16 1 0 0.880912 1.063773 1.251032 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5324309 2.2749405 1.8234368 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 219.2362051411 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691578610 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 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04754 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32734 0.33149 0.35858 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38618 0.43687 0.50320 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89770 0.93256 Alpha virt. eigenvalues -- 0.94327 0.95040 1.01877 1.02723 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28143 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66647 Alpha virt. eigenvalues -- 1.71651 1.77847 1.97616 2.18221 2.27663 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185860 0.548310 0.396277 0.399826 -0.078620 -0.040426 2 C 0.548310 5.267899 -0.051179 -0.054758 0.268847 0.398272 3 H 0.396277 -0.051179 0.467700 -0.021811 0.002621 -0.002170 4 H 0.399826 -0.054758 -0.021811 0.471515 -0.002003 0.002328 5 C -0.078620 0.268847 0.002621 -0.002003 5.459647 -0.041344 6 H -0.040426 0.398272 -0.002170 0.002328 -0.041344 0.462425 7 H 0.000915 -0.048454 -0.000063 0.000067 0.387635 -0.000442 8 H 0.001886 -0.049949 0.000054 0.002350 0.391173 0.002264 9 C -0.000011 0.000819 0.000009 0.000002 0.000742 0.000025 10 C 0.000819 0.001073 0.000007 0.000060 -0.091710 0.000144 11 H 0.000009 0.000007 0.000000 0.000000 -0.000071 0.000000 12 H 0.000002 0.000060 0.000000 0.000000 -0.000006 0.000032 13 C 0.000742 -0.091710 -0.000071 -0.000006 0.246642 -0.000211 14 H 0.000025 0.000144 0.000000 0.000032 -0.000211 0.000013 15 H -0.000048 0.003914 0.000001 0.000000 -0.044728 -0.000032 16 H 0.000118 -0.001502 0.000000 0.000006 -0.041276 0.001932 7 8 9 10 11 12 1 C 0.000915 0.001886 -0.000011 0.000819 0.000009 0.000002 2 C -0.048454 -0.049949 0.000819 0.001073 0.000007 0.000060 3 H -0.000063 0.000054 0.000009 0.000007 0.000000 0.000000 4 H 0.000067 0.002350 0.000002 0.000060 0.000000 0.000000 5 C 0.387635 0.391173 0.000742 -0.091710 -0.000071 -0.000006 6 H -0.000442 0.002264 0.000025 0.000144 0.000000 0.000032 7 H 0.504489 -0.023300 -0.000048 0.003914 0.000001 0.000000 8 H -0.023300 0.500304 0.000118 -0.001502 0.000000 0.000006 9 C -0.000048 0.000118 5.185860 0.548311 0.396277 0.399826 10 C 0.003914 -0.001502 0.548311 5.267899 -0.051179 -0.054758 11 H 0.000001 0.000000 0.396277 -0.051179 0.467700 -0.021811 12 H 0.000000 0.000006 0.399826 -0.054758 -0.021811 0.471515 13 C -0.044728 -0.041276 -0.078620 0.268847 0.002621 -0.002003 14 H -0.000032 0.001932 -0.040427 0.398272 -0.002170 0.002328 15 H -0.001539 -0.000988 0.000915 -0.048454 -0.000063 0.000067 16 H -0.000988 0.002894 0.001886 -0.049949 0.000054 0.002350 13 14 15 16 1 C 0.000742 0.000025 -0.000048 0.000118 2 C -0.091710 0.000144 0.003914 -0.001502 3 H -0.000071 0.000000 0.000001 0.000000 4 H -0.000006 0.000032 0.000000 0.000006 5 C 0.246642 -0.000211 -0.044728 -0.041276 6 H -0.000211 0.000013 -0.000032 0.001932 7 H -0.044728 -0.000032 -0.001539 -0.000988 8 H -0.041276 0.001932 -0.000988 0.002894 9 C -0.078620 -0.040427 0.000915 0.001886 10 C 0.268847 0.398272 -0.048454 -0.049949 11 H 0.002621 -0.002170 -0.000063 0.000054 12 H -0.002003 0.002328 0.000067 0.002350 13 C 5.459647 -0.041344 0.387635 0.391173 14 H -0.041344 0.462425 -0.000442 0.002264 15 H 0.387635 -0.000442 0.504489 -0.023300 16 H 0.391173 0.002264 -0.023300 0.500304 Mulliken charges: 1 1 C -0.415684 2 C -0.191793 3 H 0.208624 4 H 0.202393 5 C -0.457339 6 H 0.217191 7 H 0.222573 8 H 0.214034 9 C -0.415684 10 C -0.191793 11 H 0.208624 12 H 0.202393 13 C -0.457339 14 H 0.217191 15 H 0.222573 16 H 0.214034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004666 2 C 0.025398 5 C -0.020731 9 C -0.004666 10 C 0.025398 13 C -0.020731 Electronic spatial extent (au): = 723.6843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0075 YY= -38.1957 ZZ= -36.2615 XY= 0.0000 XZ= 0.0923 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1859 YY= 0.6259 ZZ= 2.5600 XY= 0.0000 XZ= 0.0923 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8834 ZZZ= 0.0000 XYY= 0.0000 XXY= -7.7069 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.9501 YYZ= 0.0000 XYZ= -0.1392 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -688.8112 YYYY= -258.8121 ZZZZ= -93.3985 XXXY= -0.0001 XXXZ= 1.9543 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.8176 ZZZY= 0.0000 XXYY= -133.4766 XXZZ= -116.6318 YYZZ= -61.2703 XXYZ= 0.0000 YYXZ= -3.0785 ZZXY= 0.0000 N-N= 2.192362051411D+02 E-N=-9.767337182846D+02 KE= 2.312753314204D+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 0.000028004 -0.000377509 -0.000027255 2 6 0.000154948 0.000370330 -0.000098886 3 1 0.000012092 -0.000008406 -0.000029371 4 1 0.000039623 -0.000076387 0.000339885 5 6 0.000017079 -0.000000883 0.000031228 6 1 -0.000028300 0.000064074 -0.000328590 7 1 -0.000015291 0.000030238 0.000000414 8 1 0.000009128 -0.000001654 0.000039793 9 6 -0.000028109 -0.000378440 0.000027249 10 6 -0.000154456 0.000370977 0.000099197 11 1 -0.000012422 -0.000007889 0.000029057 12 1 -0.000039777 -0.000076290 -0.000339779 13 6 -0.000016906 -0.000000299 -0.000030974 14 1 0.000028422 0.000063969 0.000328487 15 1 0.000015181 0.000029950 -0.000000373 16 1 -0.000009215 -0.000001780 -0.000040082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378440 RMS 0.000152260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000773241 RMS 0.000213956 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 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04154 Eigenvalues --- 0.04154 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 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36610 0.36610 0.36812 0.36812 Eigenvalues --- 0.62983 0.62983 RFO step: Lambda=-5.24122364D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02653629 RMS(Int)= 0.00022644 Iteration 2 RMS(Cart)= 0.00033161 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R2 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R3 2.03138 -0.00034 0.00000 -0.00093 -0.00093 2.03044 R4 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R5 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R6 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R7 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R8 2.93379 0.00023 0.00000 0.00083 0.00083 2.93462 R9 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R10 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R11 2.03138 -0.00034 0.00000 -0.00093 -0.00093 2.03044 R12 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R13 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R14 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R15 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 A1 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A2 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A3 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A4 2.18245 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A5 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A6 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A7 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A8 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A9 1.95094 0.00077 0.00000 0.00386 0.00386 1.95480 A10 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A11 1.89359 -0.00035 0.00000 -0.00239 -0.00238 1.89120 A12 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A13 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A14 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A15 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A16 2.18245 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A17 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A18 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A19 1.95094 0.00077 0.00000 0.00386 0.00386 1.95480 A20 1.89359 -0.00035 0.00000 -0.00239 -0.00238 1.89120 A21 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A22 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A23 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A24 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 D1 3.13571 0.00007 0.00000 0.00373 0.00373 3.13944 D2 0.00231 -0.00004 0.00000 -0.00285 -0.00284 -0.00054 D3 -0.00178 0.00001 0.00000 0.00188 0.00188 0.00010 D4 -3.13518 -0.00010 0.00000 -0.00469 -0.00469 -3.13988 D5 2.11228 -0.00022 0.00000 -0.02269 -0.02269 2.08959 D6 0.05417 -0.00006 0.00000 -0.02084 -0.02084 0.03334 D7 -2.07394 -0.00027 0.00000 -0.02390 -0.02390 -2.09784 D8 -1.03717 -0.00011 0.00000 -0.01638 -0.01638 -1.05355 D9 -3.09528 0.00005 0.00000 -0.01453 -0.01453 -3.10981 D10 1.05979 -0.00016 0.00000 -0.01759 -0.01759 1.04220 D11 1.17277 -0.00001 0.00000 -0.01511 -0.01511 1.15766 D12 -3.00489 0.00003 0.00000 -0.01555 -0.01555 -3.02044 D13 -0.96138 -0.00009 0.00000 -0.01732 -0.01732 -0.97871 D14 -3.00489 0.00003 0.00000 -0.01555 -0.01555 -3.02044 D15 -0.89937 0.00006 0.00000 -0.01599 -0.01599 -0.91536 D16 1.14414 -0.00006 0.00000 -0.01776 -0.01776 1.12637 D17 -0.96139 -0.00009 0.00000 -0.01732 -0.01732 -0.97871 D18 1.14414 -0.00006 0.00000 -0.01776 -0.01776 1.12637 D19 -3.09554 -0.00018 0.00000 -0.01953 -0.01953 -3.11507 D20 3.13572 0.00007 0.00000 0.00373 0.00373 3.13944 D21 0.00231 -0.00004 0.00000 -0.00285 -0.00284 -0.00054 D22 -0.00178 0.00001 0.00000 0.00188 0.00188 0.00010 D23 -3.13518 -0.00010 0.00000 -0.00469 -0.00469 -3.13988 D24 -2.07394 -0.00027 0.00000 -0.02390 -0.02390 -2.09784 D25 2.11228 -0.00022 0.00000 -0.02269 -0.02269 2.08959 D26 0.05417 -0.00006 0.00000 -0.02084 -0.02084 0.03334 D27 1.05979 -0.00016 0.00000 -0.01759 -0.01759 1.04220 D28 -1.03717 -0.00011 0.00000 -0.01638 -0.01638 -1.05355 D29 -3.09528 0.00005 0.00000 -0.01452 -0.01452 -3.10981 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082683 0.001800 NO RMS Displacement 0.026474 0.001200 NO Predicted change in Energy=-2.640368D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.091219 1.010235 -0.468530 2 6 0 1.520027 0.085332 0.272203 3 1 0 2.640783 1.823783 -0.034793 4 1 0 2.031662 0.994129 -1.541221 5 6 0 0.730739 -1.084294 -0.259687 6 1 0 1.600385 0.136169 1.344879 7 1 0 1.204838 -2.009997 0.055344 8 1 0 0.730768 -1.070725 -1.344429 9 6 0 -2.089312 1.014160 0.468557 10 6 0 -1.519864 0.088203 -0.272201 11 1 0 -2.637342 1.828754 0.034841 12 1 0 -2.029786 0.997913 1.541247 13 6 0 -0.732781 -1.082923 0.259658 14 1 0 -1.600125 0.139219 -1.344876 15 1 0 -1.208622 -2.007722 -0.055397 16 1 0 -0.732784 -1.069382 1.344401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315443 0.000000 3 H 1.073317 2.091064 0.000000 4 H 1.074463 2.091934 1.824467 0.000000 5 C 2.506307 1.507949 3.486511 2.766690 0.000000 6 H 2.072043 1.076883 2.415360 3.041656 2.195552 7 H 3.190911 2.129971 4.094866 3.501061 1.086710 8 H 2.635985 2.138434 3.706950 2.448402 1.084827 9 C 4.284272 3.732105 4.825210 4.584979 3.589783 10 C 3.732105 3.088256 4.514375 3.878718 2.537739 11 H 4.825209 4.514375 5.278587 4.998017 4.462798 12 H 4.584979 3.878718 4.998017 5.098723 3.898647 13 C 3.589783 2.537739 4.462799 3.898648 1.552936 14 H 3.892643 3.514712 4.747565 3.736215 2.847376 15 H 4.490846 3.454523 5.431277 4.660282 2.157678 16 H 3.947977 2.749206 4.653336 4.497450 2.171456 6 7 8 9 10 6 H 0.000000 7 H 2.534835 0.000000 8 H 3.073306 1.751096 0.000000 9 C 3.892643 4.490845 3.947977 0.000000 10 C 3.514712 3.454523 2.749206 1.315443 0.000000 11 H 4.747565 5.431277 4.653336 1.073317 2.091064 12 H 3.736215 4.660281 4.497450 1.074463 2.091934 13 C 2.847376 2.157678 2.171456 2.506307 1.507949 14 H 4.180676 3.800995 2.626220 2.072043 1.076883 15 H 3.800995 2.416001 2.510140 3.190911 2.129971 16 H 2.626220 2.510140 3.061339 2.635985 2.138434 11 12 13 14 15 11 H 0.000000 12 H 1.824467 0.000000 13 C 3.486511 2.766690 0.000000 14 H 2.415360 3.041656 2.195552 0.000000 15 H 4.094866 3.501060 1.086710 2.534835 0.000000 16 H 3.706950 2.448402 1.084827 3.073306 1.751096 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 -2.132519 -1.013363 -0.202751 2 6 0 -1.473820 -0.087932 0.460637 3 1 0 -2.622601 -1.827434 0.296365 4 1 0 -2.207950 -0.997187 -1.274441 5 6 0 -0.758545 1.082444 -0.165869 6 1 0 -1.418994 -0.138859 1.534917 7 1 0 -1.190264 2.007695 0.206243 8 1 0 -0.894575 1.068889 -1.242049 9 6 0 2.132519 -1.013363 0.202751 10 6 0 1.473820 -0.087932 -0.460637 11 1 0 2.622601 -1.827434 -0.296365 12 1 0 2.207950 -0.997186 1.274441 13 6 0 0.758545 1.082444 0.165869 14 1 0 1.418994 -0.138859 -1.534917 15 1 0 1.190264 2.007695 -0.206243 16 1 0 0.894575 1.068889 1.242049 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5981140 2.2417866 1.8083755 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 219.0094176929 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - ISC - Copy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 -0.002299 0.000000 Ang= 0.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691618350 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 0.000224877 -0.000047554 -0.000103844 2 6 -0.000057948 -0.000115035 0.000127452 3 1 0.000017725 -0.000027953 -0.000005471 4 1 -0.000064717 0.000068356 -0.000060673 5 6 -0.000302004 0.000002360 0.000120754 6 1 -0.000208978 0.000139321 0.000027492 7 1 0.000057833 -0.000066824 -0.000017021 8 1 -0.000114935 0.000047725 -0.000024253 9 6 -0.000225000 -0.000047063 0.000103880 10 6 0.000057744 -0.000115187 -0.000127503 11 1 -0.000017770 -0.000027941 0.000005507 12 1 0.000064830 0.000068259 0.000060652 13 6 0.000302020 0.000001868 -0.000120793 14 1 0.000209251 0.000138920 -0.000027471 15 1 -0.000057949 -0.000066752 0.000017013 16 1 0.000115021 0.000047499 0.000024280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302020 RMS 0.000112538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443894 RMS 0.000085373 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= -3.97D-05 DEPred=-2.64D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 5.0454D-01 2.5713D-01 Trust test= 1.51D+00 RLast= 8.57D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05529 0.09217 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23477 0.29581 0.31563 0.31628 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36420 0.36610 0.36811 0.36812 0.38605 Eigenvalues --- 0.62983 0.65772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.82997949D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04836 -1.04836 Iteration 1 RMS(Cart)= 0.05572959 RMS(Int)= 0.00121280 Iteration 2 RMS(Cart)= 0.00166376 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R2 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R3 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R4 2.84961 -0.00004 0.00012 -0.00027 -0.00015 2.84946 R5 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R6 2.05358 0.00008 -0.00010 0.00047 0.00037 2.05395 R7 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R8 2.93462 -0.00044 0.00088 -0.00345 -0.00258 2.93205 R9 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48573 R10 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R11 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R12 2.84961 -0.00004 0.00012 -0.00027 -0.00015 2.84946 R13 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R14 2.05358 0.00008 -0.00010 0.00047 0.00037 2.05395 R15 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 A1 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A2 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A3 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A4 2.18220 -0.00010 -0.00026 -0.00093 -0.00119 2.18101 A5 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A6 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A7 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A8 1.92088 -0.00002 -0.00074 -0.00039 -0.00113 1.91975 A9 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A10 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A11 1.89120 -0.00005 -0.00250 -0.00015 -0.00265 1.88856 A12 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A13 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A14 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A15 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A16 2.18220 -0.00010 -0.00026 -0.00093 -0.00119 2.18101 A17 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A18 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A19 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A20 1.89120 -0.00005 -0.00250 -0.00015 -0.00265 1.88856 A21 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A22 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A23 1.92088 -0.00002 -0.00074 -0.00039 -0.00113 1.91975 A24 1.87603 0.00002 -0.00072 0.00063 -0.00009 1.87594 D1 3.13944 0.00002 0.00391 -0.00011 0.00380 -3.13994 D2 -0.00054 0.00004 -0.00298 0.00330 0.00032 -0.00022 D3 0.00010 0.00007 0.00197 0.00346 0.00543 0.00553 D4 -3.13988 0.00009 -0.00492 0.00686 0.00194 -3.13793 D5 2.08959 -0.00008 -0.02379 -0.02652 -0.05031 2.03928 D6 0.03334 -0.00011 -0.02184 -0.02778 -0.04963 -0.01629 D7 -2.09784 -0.00009 -0.02505 -0.02618 -0.05123 -2.14907 D8 -1.05355 -0.00010 -0.01717 -0.02979 -0.04697 -1.10052 D9 -3.10981 -0.00013 -0.01523 -0.03105 -0.04628 3.12710 D10 1.04220 -0.00011 -0.01844 -0.02945 -0.04789 0.99431 D11 1.15766 -0.00006 -0.01584 -0.02530 -0.04113 1.11653 D12 -3.02044 -0.00003 -0.01630 -0.02417 -0.04047 -3.06092 D13 -0.97871 -0.00004 -0.01816 -0.02395 -0.04210 -1.02081 D14 -3.02044 -0.00003 -0.01630 -0.02417 -0.04047 -3.06092 D15 -0.91536 0.00000 -0.01677 -0.02304 -0.03981 -0.95518 D16 1.12637 -0.00001 -0.01862 -0.02282 -0.04144 1.08493 D17 -0.97871 -0.00004 -0.01816 -0.02395 -0.04210 -1.02081 D18 1.12637 -0.00001 -0.01862 -0.02282 -0.04144 1.08493 D19 -3.11507 -0.00002 -0.02048 -0.02259 -0.04307 3.12504 D20 3.13944 0.00002 0.00391 -0.00011 0.00380 -3.13994 D21 -0.00054 0.00004 -0.00298 0.00330 0.00032 -0.00022 D22 0.00010 0.00007 0.00197 0.00346 0.00543 0.00553 D23 -3.13988 0.00009 -0.00492 0.00686 0.00194 -3.13793 D24 -2.09784 -0.00009 -0.02505 -0.02618 -0.05123 -2.14907 D25 2.08959 -0.00008 -0.02379 -0.02652 -0.05031 2.03928 D26 0.03334 -0.00011 -0.02184 -0.02778 -0.04962 -0.01629 D27 1.04220 -0.00011 -0.01844 -0.02945 -0.04789 0.99431 D28 -1.05355 -0.00010 -0.01717 -0.02979 -0.04697 -1.10052 D29 -3.10981 -0.00013 -0.01523 -0.03105 -0.04628 3.12710 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.159304 0.001800 NO RMS Displacement 0.055455 0.001200 NO Predicted change in Energy=-3.721212D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.131299 0.987975 -0.497915 2 6 0 1.513583 0.107350 0.259177 3 1 0 2.675669 1.812577 -0.078894 4 1 0 2.115829 0.923484 -1.570080 5 6 0 0.732189 -1.075969 -0.253506 6 1 0 1.548749 0.206919 1.330503 7 1 0 1.207347 -1.993384 0.084040 8 1 0 0.740946 -1.084426 -1.338289 9 6 0 -2.129434 0.991975 0.497941 10 6 0 -1.513378 0.110208 -0.259174 11 1 0 -2.672250 1.817612 0.078942 12 1 0 -2.114086 0.927426 1.570105 13 6 0 -0.734215 -1.074595 0.253478 14 1 0 -1.548356 0.209872 -1.330497 15 1 0 -1.211101 -1.991104 -0.084092 16 1 0 -0.742988 -1.083064 1.338260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315394 0.000000 3 H 1.073259 2.091061 0.000000 4 H 1.074215 2.091640 1.824156 0.000000 5 C 2.505416 1.507868 3.485872 2.765075 0.000000 6 H 2.071840 1.076517 2.415468 3.041123 2.195828 7 H 3.175037 2.130149 4.082628 3.474129 1.086905 8 H 2.633279 2.137567 3.704302 2.444531 1.084851 9 C 4.375567 3.756480 4.908680 4.722675 3.609702 10 C 3.756480 3.071023 4.525337 3.943480 2.539610 11 H 4.908680 4.525337 5.350250 5.142415 4.480351 12 H 4.722675 3.943480 5.142416 5.268108 3.929432 13 C 3.609703 2.539610 4.480350 3.929431 1.551572 14 H 3.852078 3.451528 4.688024 3.740708 2.830933 15 H 4.496420 3.456189 5.438290 4.665988 2.154657 16 H 3.990271 2.770129 4.698966 4.545054 2.170234 6 7 8 9 10 6 H 0.000000 7 H 2.551776 0.000000 8 H 3.072876 1.751215 0.000000 9 C 3.852078 4.496420 3.990271 0.000000 10 C 3.451528 3.456188 2.770129 1.315394 0.000000 11 H 4.688024 5.438290 4.698965 1.073260 2.091061 12 H 3.740709 4.665988 4.545053 1.074215 2.091640 13 C 2.830934 2.154657 2.170234 2.505416 1.507867 14 H 4.083258 3.801204 2.629861 2.071840 1.076517 15 H 3.801205 2.424287 2.491096 3.175036 2.130149 16 H 2.629863 2.491096 3.060388 2.633278 2.137567 11 12 13 14 15 11 H 0.000000 12 H 1.824156 0.000000 13 C 3.485872 2.765075 0.000000 14 H 2.415468 3.041123 2.195827 0.000000 15 H 4.082629 3.474129 1.086905 2.551776 0.000000 16 H 3.704303 2.444531 1.084851 3.072876 1.751214 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 -2.179091 -0.989376 -0.194838 2 6 0 -1.462305 -0.108179 0.468467 3 1 0 -2.658683 -1.814496 0.296134 4 1 0 -2.313904 -0.924857 -1.258605 5 6 0 -0.761465 1.075882 -0.148370 6 1 0 -1.347079 -0.207796 1.534154 7 1 0 -1.185554 1.992844 0.252494 8 1 0 -0.921981 1.084345 -1.221247 9 6 0 2.179090 -0.989376 0.194838 10 6 0 1.462305 -0.108180 -0.468467 11 1 0 2.658683 -1.814497 -0.296134 12 1 0 2.313904 -0.924856 1.258605 13 6 0 0.761466 1.075882 0.148370 14 1 0 1.347078 -0.207796 -1.534154 15 1 0 1.185554 1.992844 -0.252494 16 1 0 0.921982 1.084345 1.221246 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224608 2.1935093 1.7868389 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 218.7654193517 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - ISC - Copy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 -0.005296 0.000000 Ang= 0.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691658976 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 0.000082172 0.000240095 -0.000003453 2 6 -0.000169760 -0.000181476 0.000191340 3 1 0.000050747 -0.000026694 0.000027733 4 1 0.000015632 0.000021057 -0.000289566 5 6 -0.000289940 -0.000157566 -0.000044178 6 1 -0.000112634 0.000087716 0.000238810 7 1 0.000169055 -0.000021698 -0.000145612 8 1 -0.000027202 0.000038845 -0.000059860 9 6 -0.000082236 0.000241029 0.000003439 10 6 0.000169620 -0.000182064 -0.000191583 11 1 -0.000050527 -0.000027032 -0.000027480 12 1 -0.000015575 0.000021071 0.000289482 13 6 0.000289491 -0.000158591 0.000043946 14 1 0.000112783 0.000087547 -0.000238719 15 1 -0.000168972 -0.000021145 0.000145585 16 1 0.000027345 0.000038905 0.000060116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289940 RMS 0.000143763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547711 RMS 0.000157184 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= -4.06D-05 DEPred=-3.72D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2971D-01 Trust test= 1.09D+00 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01865 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04110 Eigenvalues --- 0.04285 0.05424 0.05543 0.09246 0.09348 Eigenvalues --- 0.12776 0.12904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21968 0.21972 Eigenvalues --- 0.22000 0.24962 0.29952 0.31563 0.31642 Eigenvalues --- 0.35190 0.35229 0.35410 0.35426 0.36315 Eigenvalues --- 0.36430 0.36610 0.36812 0.36813 0.40097 Eigenvalues --- 0.62983 0.67083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.01108064D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14451 -0.37597 0.23146 Iteration 1 RMS(Cart)= 0.00839304 RMS(Int)= 0.00001871 Iteration 2 RMS(Cart)= 0.00002956 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R2 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R3 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R4 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R5 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R6 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R7 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R8 2.93205 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R9 2.48573 0.00038 0.00015 0.00025 0.00040 2.48614 R10 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R11 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R12 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R13 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R14 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R15 2.05007 0.00006 0.00003 0.00011 0.00014 2.05021 A1 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A2 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A3 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A4 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A5 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A6 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A7 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A8 1.91975 0.00018 0.00000 0.00000 0.00000 1.91975 A9 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A10 1.87594 -0.00011 0.00014 -0.00055 -0.00041 1.87553 A11 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A12 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A13 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A14 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A15 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A16 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A17 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A18 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A19 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A20 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A21 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A22 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A23 1.91975 0.00018 0.00000 0.00000 0.00000 1.91975 A24 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 D1 -3.13994 0.00003 -0.00031 0.00219 0.00187 -3.13807 D2 -0.00022 0.00007 0.00070 0.00115 0.00185 0.00163 D3 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00510 D4 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 D5 2.03928 -0.00004 -0.00202 -0.01077 -0.01279 2.02649 D6 -0.01629 -0.00005 -0.00235 -0.00989 -0.01224 -0.02853 D7 -2.14907 0.00005 -0.00187 -0.00984 -0.01172 -2.16079 D8 -1.10052 -0.00008 -0.00300 -0.00977 -0.01277 -1.11329 D9 3.12710 -0.00009 -0.00333 -0.00889 -0.01222 3.11488 D10 0.99431 0.00001 -0.00285 -0.00885 -0.01170 0.98262 D11 1.11653 0.00001 -0.00245 0.00798 0.00553 1.12206 D12 -3.06092 -0.00003 -0.00225 0.00783 0.00558 -3.05533 D13 -1.02081 0.00007 -0.00208 0.00835 0.00627 -1.01454 D14 -3.06092 -0.00003 -0.00225 0.00783 0.00558 -3.05533 D15 -0.95518 -0.00007 -0.00205 0.00769 0.00564 -0.94954 D16 1.08493 0.00003 -0.00188 0.00821 0.00633 1.09126 D17 -1.02081 0.00007 -0.00208 0.00835 0.00627 -1.01453 D18 1.08493 0.00003 -0.00188 0.00821 0.00633 1.09126 D19 3.12504 0.00013 -0.00170 0.00872 0.00702 3.13206 D20 -3.13994 0.00003 -0.00031 0.00219 0.00187 -3.13807 D21 -0.00022 0.00007 0.00070 0.00115 0.00185 0.00163 D22 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00510 D23 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 D24 -2.14907 0.00005 -0.00187 -0.00984 -0.01172 -2.16079 D25 2.03928 -0.00004 -0.00202 -0.01077 -0.01279 2.02649 D26 -0.01629 -0.00005 -0.00235 -0.00989 -0.01224 -0.02853 D27 0.99431 0.00001 -0.00285 -0.00885 -0.01170 0.98262 D28 -1.10052 -0.00008 -0.00300 -0.00977 -0.01277 -1.11329 D29 3.12710 -0.00009 -0.00333 -0.00889 -0.01222 3.11488 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027228 0.001800 NO RMS Displacement 0.008399 0.001200 NO Predicted change in Energy=-4.943261D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.139254 0.984616 -0.499166 2 6 0 1.513838 0.108476 0.257176 3 1 0 2.685595 1.807485 -0.079254 4 1 0 2.130225 0.916879 -1.571488 5 6 0 0.730968 -1.073687 -0.256525 6 1 0 1.543225 0.211265 1.328593 7 1 0 1.208256 -1.991978 0.075779 8 1 0 0.735619 -1.078550 -1.341431 9 6 0 -2.137396 0.988631 0.499193 10 6 0 -1.513631 0.111335 -0.257173 11 1 0 -2.682186 1.812539 0.079302 12 1 0 -2.128494 0.920849 1.571512 13 6 0 -0.732990 -1.072315 0.256496 14 1 0 -1.542824 0.214207 -1.328587 15 1 0 -1.212006 -1.989697 -0.075832 16 1 0 -0.737650 -1.077198 1.341402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315607 0.000000 3 H 1.073279 2.091132 0.000000 4 H 1.074497 2.092238 1.824384 0.000000 5 C 2.505745 1.508073 3.486137 2.765755 0.000000 6 H 2.072203 1.076737 2.415567 3.041863 2.196237 7 H 3.171346 2.130304 4.079521 3.467703 1.086962 8 H 2.633678 2.137803 3.704687 2.445320 1.084927 9 C 4.391637 3.763609 4.926091 4.743991 3.612725 10 C 3.763609 3.070851 4.532337 3.956515 2.538209 11 H 4.926091 4.532338 5.370125 5.165909 4.482489 12 H 4.743992 3.956515 5.165909 5.292935 3.936549 13 C 3.612725 2.538209 4.482489 3.936549 1.551247 14 H 3.852164 3.445142 4.688166 3.747538 2.824557 15 H 4.500744 3.455929 5.441498 4.675006 2.155661 16 H 3.989405 2.765966 4.696623 4.548184 2.170304 6 7 8 9 10 6 H 0.000000 7 H 2.556565 0.000000 8 H 3.073252 1.751062 0.000000 9 C 3.852165 4.500744 3.989404 0.000000 10 C 3.445142 3.455929 2.765965 1.315606 0.000000 11 H 4.688167 5.441498 4.696623 1.073280 2.091132 12 H 3.747538 4.675006 4.548184 1.074497 2.092238 13 C 2.824557 2.155661 2.170304 2.505745 1.508072 14 H 4.072384 3.795779 2.619673 2.072203 1.076737 15 H 3.795779 2.425007 2.495030 3.171346 2.130304 16 H 2.619674 2.495029 3.060738 2.633678 2.137802 11 12 13 14 15 11 H 0.000000 12 H 1.824384 0.000000 13 C 3.486137 2.765755 0.000000 14 H 2.415567 3.041863 2.196237 0.000000 15 H 4.079521 3.467703 1.086962 2.556565 0.000000 16 H 3.704687 2.445321 1.084927 3.073252 1.751062 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 -2.187394 -0.986012 -0.192160 2 6 0 -1.462237 -0.109294 0.468395 3 1 0 -2.668184 -1.809401 0.300588 4 1 0 -2.329972 -0.918253 -1.254997 5 6 0 -0.760871 1.073613 -0.150555 6 1 0 -1.339908 -0.212124 1.533207 7 1 0 -1.187294 1.991450 0.245963 8 1 0 -0.918711 1.078486 -1.223928 9 6 0 2.187394 -0.986012 0.192160 10 6 0 1.462237 -0.109294 -0.468395 11 1 0 2.668184 -1.809402 -0.300588 12 1 0 2.329972 -0.918253 1.254997 13 6 0 0.760871 1.073613 0.150555 14 1 0 1.339908 -0.212124 -1.533207 15 1 0 1.187294 1.991450 -0.245963 16 1 0 0.918711 1.078487 1.223928 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477711 2.1837414 1.7825001 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 218.7038007013 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - ISC - Copy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000484 0.000000 Ang= -0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691665665 A.U. after 9 cycles NFock= 9 Conv=0.57D-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 0.000119019 0.000005569 0.000014529 2 6 -0.000034074 0.000024334 0.000008543 3 1 -0.000019650 0.000013604 0.000007928 4 1 -0.000047958 0.000042567 -0.000073473 5 6 -0.000181090 -0.000140122 0.000090617 6 1 -0.000071172 0.000028629 0.000064648 7 1 0.000073023 0.000001160 -0.000049244 8 1 -0.000035587 0.000024444 -0.000001838 9 6 -0.000119165 0.000006033 -0.000014536 10 6 0.000034172 0.000024200 -0.000008603 11 1 0.000019750 0.000013449 -0.000007866 12 1 0.000048050 0.000042459 0.000073457 13 6 0.000180775 -0.000140633 -0.000090675 14 1 0.000071219 0.000028510 -0.000064627 15 1 -0.000072968 0.000001378 0.000049239 16 1 0.000035657 0.000024417 0.000001900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181090 RMS 0.000066691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267121 RMS 0.000073209 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= -6.69D-06 DEPred=-4.94D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-02 DXNew= 8.4853D-01 1.3943D-01 Trust test= 1.35D+00 RLast= 4.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03511 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12672 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21297 0.21965 Eigenvalues --- 0.22000 0.22616 0.28736 0.31563 0.31583 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37784 Eigenvalues --- 0.62983 0.65028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.63768575D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13775 0.00447 -0.47984 0.33762 Iteration 1 RMS(Cart)= 0.00230441 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R2 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R3 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R4 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R5 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R6 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R7 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R8 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R9 2.48614 0.00010 0.00029 -0.00017 0.00012 2.48625 R10 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R11 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R12 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R13 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R14 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R15 2.05021 0.00000 0.00006 -0.00006 0.00001 2.05022 A1 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A2 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A3 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A4 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A5 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A6 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A7 1.90727 0.00005 0.00035 -0.00005 0.00030 1.90758 A8 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A9 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A10 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A11 1.89024 0.00016 0.00066 0.00096 0.00162 1.89185 A12 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A13 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A14 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A15 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A16 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A17 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A18 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A19 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A20 1.89024 0.00016 0.00066 0.00096 0.00162 1.89185 A21 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A22 1.90727 0.00005 0.00035 -0.00005 0.00030 1.90758 A23 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A24 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 D1 -3.13807 -0.00004 -0.00046 -0.00055 -0.00101 -3.13907 D2 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 D3 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D4 -3.13838 0.00007 0.00180 0.00008 0.00188 -3.13650 D5 2.02649 0.00000 -0.00126 -0.00156 -0.00282 2.02367 D6 -0.02853 -0.00003 -0.00171 -0.00110 -0.00280 -0.03133 D7 -2.16079 0.00006 -0.00083 -0.00062 -0.00145 -2.16224 D8 -1.11329 -0.00003 -0.00291 -0.00103 -0.00394 -1.11722 D9 3.11488 -0.00006 -0.00336 -0.00056 -0.00392 3.11096 D10 0.98262 0.00003 -0.00248 -0.00008 -0.00257 0.98005 D11 1.12206 -0.00004 0.00001 -0.00152 -0.00151 1.12055 D12 -3.05533 -0.00004 0.00026 -0.00116 -0.00090 -3.05623 D13 -1.01454 0.00001 0.00072 -0.00087 -0.00014 -1.01468 D14 -3.05533 -0.00004 0.00026 -0.00116 -0.00090 -3.05623 D15 -0.94954 -0.00004 0.00051 -0.00080 -0.00028 -0.94982 D16 1.09126 0.00002 0.00098 -0.00050 0.00047 1.09174 D17 -1.01453 0.00001 0.00072 -0.00087 -0.00014 -1.01468 D18 1.09126 0.00002 0.00098 -0.00050 0.00047 1.09174 D19 3.13206 0.00007 0.00144 -0.00021 0.00123 3.13329 D20 -3.13807 -0.00004 -0.00046 -0.00055 -0.00101 -3.13907 D21 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 D22 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D23 -3.13838 0.00007 0.00180 0.00008 0.00188 -3.13650 D24 -2.16079 0.00006 -0.00083 -0.00062 -0.00145 -2.16224 D25 2.02649 0.00000 -0.00126 -0.00156 -0.00282 2.02367 D26 -0.02853 -0.00003 -0.00171 -0.00110 -0.00280 -0.03133 D27 0.98262 0.00003 -0.00248 -0.00008 -0.00257 0.98005 D28 -1.11329 -0.00003 -0.00291 -0.00103 -0.00394 -1.11722 D29 3.11488 -0.00006 -0.00336 -0.00056 -0.00392 3.11096 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008536 0.001800 NO RMS Displacement 0.002306 0.001200 NO Predicted change in Energy=-1.351379D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.137858 0.984637 -0.499352 2 6 0 1.511965 0.108562 0.256779 3 1 0 2.682063 1.808809 -0.079194 4 1 0 2.130090 0.916446 -1.571752 5 6 0 0.730706 -1.074964 -0.256802 6 1 0 1.538711 0.212934 1.328202 7 1 0 1.209682 -1.992709 0.074621 8 1 0 0.734648 -1.079200 -1.341718 9 6 0 -2.135999 0.988649 0.499378 10 6 0 -1.511758 0.111417 -0.256776 11 1 0 -2.678651 1.813857 0.079242 12 1 0 -2.128361 0.920416 1.571776 13 6 0 -0.732730 -1.073593 0.256773 14 1 0 -1.538307 0.215868 -1.328196 15 1 0 -1.213434 -1.990424 -0.074674 16 1 0 -0.736680 -1.077849 1.341689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315668 0.000000 3 H 1.073291 2.091135 0.000000 4 H 1.074594 2.092434 1.824477 0.000000 5 C 2.506164 1.508266 3.486472 2.766421 0.000000 6 H 2.072306 1.076826 2.415540 3.042103 2.196313 7 H 3.171047 2.130703 4.079596 3.467114 1.086974 8 H 2.634008 2.137801 3.704995 2.445972 1.084931 9 C 4.389001 3.760459 4.921497 4.742817 3.612244 10 C 3.760459 3.067026 4.527782 3.954781 2.536956 11 H 4.921497 4.527782 5.363056 5.162859 4.481286 12 H 4.742817 3.954782 5.162859 5.293032 3.936941 13 C 3.612244 2.536956 4.481286 3.936941 1.550938 14 H 3.846059 3.439160 4.680704 3.742629 2.821800 15 H 4.501388 3.455923 5.441423 4.676569 2.156599 16 H 3.988264 2.764237 4.694625 4.547937 2.169886 6 7 8 9 10 6 H 0.000000 7 H 2.558239 0.000000 8 H 3.073206 1.751049 0.000000 9 C 3.846060 4.501388 3.988264 0.000000 10 C 3.439160 3.455923 2.764237 1.315668 0.000000 11 H 4.680704 5.441423 4.694625 1.073291 2.091135 12 H 3.742629 4.676569 4.547937 1.074594 2.092434 13 C 2.821800 2.156599 2.169886 2.506164 1.508266 14 H 4.065033 3.794357 2.616048 2.072306 1.076826 15 H 3.794357 2.427712 2.496148 3.171047 2.130703 16 H 2.616048 2.496148 3.060307 2.634008 2.137801 11 12 13 14 15 11 H 0.000000 12 H 1.824477 0.000000 13 C 3.486472 2.766421 0.000000 14 H 2.415540 3.042103 2.196313 0.000000 15 H 4.079596 3.467114 1.086974 2.558239 0.000000 16 H 3.704995 2.445972 1.084932 3.073206 1.751049 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 -2.186131 -0.986287 -0.191479 2 6 0 -1.460212 -0.109633 0.468447 3 1 0 -2.664531 -1.810977 0.301443 4 1 0 -2.330486 -0.918075 -1.254146 5 6 0 -0.760725 1.074635 -0.150496 6 1 0 -1.334749 -0.214045 1.532831 7 1 0 -1.188751 1.991924 0.245596 8 1 0 -0.918385 1.078881 -1.223903 9 6 0 2.186131 -0.986287 0.191479 10 6 0 1.460212 -0.109633 -0.468447 11 1 0 2.664531 -1.810977 -0.301443 12 1 0 2.330486 -0.918075 1.254146 13 6 0 0.760725 1.074635 0.150496 14 1 0 1.334748 -0.214045 -1.532831 15 1 0 1.188751 1.991924 -0.245596 16 1 0 0.918385 1.078881 1.223903 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429592 2.1870305 1.7840777 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 218.7376047078 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - ISC - Copy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000189 0.000000 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) = -231.691666993 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 -0.000026281 0.000001747 -0.000005398 2 6 0.000021513 0.000030488 0.000009421 3 1 0.000004008 -0.000010675 0.000000972 4 1 0.000009107 -0.000002199 0.000002260 5 6 -0.000047490 -0.000021634 -0.000011048 6 1 -0.000006418 -0.000008940 0.000002268 7 1 -0.000014056 0.000013133 0.000010033 8 1 -0.000002235 -0.000001865 -0.000010969 9 6 0.000026293 0.000001690 0.000005416 10 6 -0.000021461 0.000030535 -0.000009425 11 1 -0.000004038 -0.000010654 -0.000000982 12 1 -0.000009112 -0.000002183 -0.000002259 13 6 0.000047455 -0.000021712 0.000011057 14 1 0.000006404 -0.000008956 -0.000002271 15 1 0.000014083 0.000013096 -0.000010032 16 1 0.000002229 -0.000001872 0.000010959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047490 RMS 0.000015811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057549 RMS 0.000010096 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= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5152D-02 Trust test= 9.83D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00309 0.00662 0.01727 0.01851 Eigenvalues --- 0.03202 0.03202 0.03238 0.03544 0.04125 Eigenvalues --- 0.04667 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12632 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19916 0.21963 Eigenvalues --- 0.22000 0.22428 0.27939 0.31563 0.31575 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37551 Eigenvalues --- 0.62983 0.65036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.68426351D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88881 0.14242 -0.00089 -0.07232 0.04197 Iteration 1 RMS(Cart)= 0.00082827 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R2 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R3 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R4 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R5 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 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 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R9 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R10 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R11 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R12 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R13 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R14 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R15 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 A1 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A2 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A3 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A4 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A5 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A6 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A7 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A8 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 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 -0.00011 0.00000 -0.00011 1.89175 A12 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A13 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A14 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A15 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A16 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A17 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A18 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A19 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A20 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A21 1.91194 0.00001 0.00000 0.00006 0.00007 1.91201 A22 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A23 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A24 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 D1 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D2 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D3 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D4 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D5 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D6 -0.03133 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D7 -2.16224 -0.00001 -0.00076 -0.00009 -0.00085 -2.16308 D8 -1.11722 0.00001 -0.00070 0.00013 -0.00057 -1.11779 D9 3.11096 0.00000 -0.00074 0.00007 -0.00067 3.11029 D10 0.98005 -0.00001 -0.00080 0.00003 -0.00076 0.97929 D11 1.12055 0.00001 -0.00027 -0.00030 -0.00058 1.11997 D12 -3.05623 0.00000 -0.00030 -0.00042 -0.00073 -3.05695 D13 -1.01468 0.00000 -0.00034 -0.00034 -0.00067 -1.01535 D14 -3.05623 0.00000 -0.00030 -0.00042 -0.00073 -3.05695 D15 -0.94982 -0.00001 -0.00033 -0.00054 -0.00087 -0.95069 D16 1.09174 0.00000 -0.00037 -0.00046 -0.00082 1.09091 D17 -1.01468 0.00000 -0.00034 -0.00034 -0.00067 -1.01535 D18 1.09174 0.00000 -0.00037 -0.00046 -0.00082 1.09091 D19 3.13329 0.00000 -0.00040 -0.00037 -0.00077 3.13251 D20 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D21 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D22 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D23 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D24 -2.16224 -0.00001 -0.00076 -0.00009 -0.00085 -2.16308 D25 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D26 -0.03133 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D27 0.98005 -0.00001 -0.00080 0.00003 -0.00076 0.97929 D28 -1.11722 0.00001 -0.00070 0.00013 -0.00057 -1.11779 D29 3.11096 0.00000 -0.00074 0.00007 -0.00067 3.11029 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002413 0.001800 NO RMS Displacement 0.000828 0.001200 YES Predicted change in Energy=-3.570499D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.138288 0.984374 -0.499780 2 6 0 1.511744 0.108934 0.256532 3 1 0 2.682529 1.808597 -0.079785 4 1 0 2.131365 0.915399 -1.572134 5 6 0 0.730653 -1.074852 -0.256778 6 1 0 1.537791 0.213954 1.327910 7 1 0 1.209651 -1.992409 0.075075 8 1 0 0.734673 -1.079482 -1.341707 9 6 0 -2.136430 0.988387 0.499806 10 6 0 -1.511536 0.111788 -0.256530 11 1 0 -2.679118 1.813645 0.079833 12 1 0 -2.129638 0.919371 1.572158 13 6 0 -0.732677 -1.073480 0.256749 14 1 0 -1.537385 0.216886 -1.327904 15 1 0 -1.213403 -1.990125 -0.075128 16 1 0 -0.736705 -1.078131 1.341678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315660 0.000000 3 H 1.073284 2.091101 0.000000 4 H 1.074592 2.092448 1.824469 0.000000 5 C 2.506171 1.508290 3.486462 2.766452 0.000000 6 H 2.072341 1.076828 2.415557 3.042139 2.196298 7 H 3.170814 2.130687 4.079337 3.466728 1.086957 8 H 2.634098 2.137882 3.705076 2.446098 1.084947 9 C 4.390034 3.760557 4.922503 4.744717 3.612414 10 C 3.760557 3.066507 4.527757 3.955672 2.536834 11 H 4.922503 4.527757 5.364024 5.164938 4.481435 12 H 4.744717 3.955672 5.164938 5.295539 3.937410 13 C 3.612414 2.536834 4.481435 3.937410 1.550822 14 H 3.845178 3.437918 4.679639 3.742633 2.821329 15 H 4.501311 3.455788 5.441378 4.676598 2.156403 16 H 3.988795 2.764451 4.695202 4.548659 2.169842 6 7 8 9 10 6 H 0.000000 7 H 2.558380 0.000000 8 H 3.073244 1.751089 0.000000 9 C 3.845178 4.501311 3.988795 0.000000 10 C 3.437919 3.455788 2.764451 1.315660 0.000000 11 H 4.679639 5.441378 4.695202 1.073284 2.091101 12 H 3.742633 4.676598 4.548659 1.074592 2.092448 13 C 2.821329 2.156403 2.169842 2.506171 1.508290 14 H 4.063258 3.794146 2.615914 2.072341 1.076828 15 H 3.794146 2.427706 2.495695 3.170814 2.130687 16 H 2.615914 2.495695 3.060313 2.634098 2.137882 11 12 13 14 15 11 H 0.000000 12 H 1.824469 0.000000 13 C 3.486462 2.766452 0.000000 14 H 2.415557 3.042139 2.196298 0.000000 15 H 4.079337 3.466728 1.086957 2.558380 0.000000 16 H 3.705076 2.446098 1.084947 3.073244 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 -2.186663 -0.985976 -0.191324 2 6 0 -1.459917 -0.109956 0.468518 3 1 0 -2.665006 -1.810717 0.301554 4 1 0 -2.332101 -0.916981 -1.253791 5 6 0 -0.760705 1.074571 -0.150300 6 1 0 -1.333515 -0.215016 1.532728 7 1 0 -1.188598 1.991672 0.246323 8 1 0 -0.918699 1.079212 -1.223671 9 6 0 2.186663 -0.985976 0.191324 10 6 0 1.459917 -0.109956 -0.468518 11 1 0 2.665006 -1.810717 -0.301554 12 1 0 2.332101 -0.916981 1.253791 13 6 0 0.760705 1.074571 0.150300 14 1 0 1.333515 -0.215016 -1.532728 15 1 0 1.188598 1.991672 -0.246323 16 1 0 0.918699 1.079212 1.223671 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446592 2.1866097 1.7839107 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 218.7382865354 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - ISC - Copy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000082 0.000000 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=0.48D-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 0.000005293 -0.000006977 0.000000131 2 6 0.000014637 0.000007107 -0.000002998 3 1 -0.000002847 0.000003115 -0.000000022 4 1 -0.000002303 0.000001722 0.000001498 5 6 -0.000009273 -0.000004952 0.000002049 6 1 -0.000003536 -0.000002596 -0.000001131 7 1 0.000004075 0.000001317 0.000000553 8 1 0.000001416 0.000001258 0.000002366 9 6 -0.000005304 -0.000006971 -0.000000128 10 6 -0.000014625 0.000007137 0.000002996 11 1 0.000002853 0.000003111 0.000000021 12 1 0.000002306 0.000001718 -0.000001499 13 6 0.000009265 -0.000004968 -0.000002047 14 1 0.000003532 -0.000002604 0.000001131 15 1 -0.000004074 0.000001323 -0.000000553 16 1 -0.000001415 0.000001259 -0.000002366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014637 RMS 0.000004752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010276 RMS 0.000003238 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= -2.78D-08 DEPred=-3.57D-08 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.41D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01848 Eigenvalues --- 0.03202 0.03202 0.03270 0.03731 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09390 Eigenvalues --- 0.12665 0.12760 0.15446 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20598 0.21963 Eigenvalues --- 0.22000 0.22800 0.28646 0.31563 0.32099 Eigenvalues --- 0.35190 0.35284 0.35410 0.35715 0.36315 Eigenvalues --- 0.36411 0.36610 0.36812 0.36876 0.37722 Eigenvalues --- 0.62983 0.65006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.61233382D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84598 0.15557 -0.00232 0.00477 -0.00399 Iteration 1 RMS(Cart)= 0.00009050 RMS(Int)= 0.00000001 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 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R2 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R4 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R5 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 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 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R10 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R11 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R12 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 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 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A2 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A3 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A4 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A5 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A6 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A7 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A8 1.91958 0.00000 -0.00002 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 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A12 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A13 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A14 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A15 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A16 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A17 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A18 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A19 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A20 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A21 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A22 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A23 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A24 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 D1 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D2 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D3 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D4 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D5 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D6 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D7 -2.16308 0.00000 -0.00007 -0.00001 -0.00007 -2.16316 D8 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D9 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D10 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D11 1.11997 0.00000 -0.00008 0.00011 0.00002 1.11999 D12 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D13 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D14 -3.05695 0.00000 -0.00006 0.00006 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 -0.00001 1.09090 D17 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D18 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D19 3.13251 0.00000 -0.00006 0.00005 -0.00001 3.13251 D20 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D21 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D22 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D23 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D24 -2.16308 0.00000 -0.00007 -0.00001 -0.00007 -2.16316 D25 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D26 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D27 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D28 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D29 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000297 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.413830D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3157 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0746 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5083 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0768 -DE/DX = 0.0 ! ! R6 R(5,7) 1.087 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(5,13) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.3157 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0733 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0746 -DE/DX = 0.0 ! ! R12 R(10,13) 1.5083 -DE/DX = 0.0 ! ! R13 R(10,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.087 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8382 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8623 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2993 -DE/DX = 0.0 ! ! A4 A(1,2,5) 124.9751 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7048 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.3201 -DE/DX = 0.0 ! ! A7 A(2,5,7) 109.2943 -DE/DX = 0.0 ! ! A8 A(2,5,8) 109.9836 -DE/DX = 0.0 ! ! A9 A(2,5,13) 112.0405 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.4615 -DE/DX = 0.0 ! ! A11 A(7,5,13) 108.389 -DE/DX = 0.0 ! ! A12 A(8,5,13) 109.5498 -DE/DX = 0.0 ! ! A13 A(10,9,11) 121.8382 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.8623 -DE/DX = 0.0 ! ! A15 A(11,9,12) 116.2993 -DE/DX = 0.0 ! ! A16 A(9,10,13) 124.9751 -DE/DX = 0.0 ! ! A17 A(9,10,14) 119.7048 -DE/DX = 0.0 ! ! A18 A(13,10,14) 115.3201 -DE/DX = 0.0 ! ! A19 A(5,13,10) 112.0405 -DE/DX = 0.0 ! ! A20 A(5,13,15) 108.389 -DE/DX = 0.0 ! ! A21 A(5,13,16) 109.5498 -DE/DX = 0.0 ! ! A22 A(10,13,15) 109.2943 -DE/DX = 0.0 ! ! A23 A(10,13,16) 109.9836 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.4615 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.8392 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.1143 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.3267 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.7198 -DE/DX = 0.0 ! ! D5 D(1,2,5,7) 115.9105 -DE/DX = 0.0 ! ! D6 D(1,2,5,8) -1.8382 -DE/DX = 0.0 ! ! D7 D(1,2,5,13) -123.9356 -DE/DX = 0.0 ! ! D8 D(6,2,5,7) -64.0448 -DE/DX = 0.0 ! ! D9 D(6,2,5,8) 178.2065 -DE/DX = 0.0 ! ! D10 D(6,2,5,13) 56.1091 -DE/DX = 0.0 ! ! D11 D(2,5,13,10) 64.1694 -DE/DX = 0.0 ! ! D12 D(2,5,13,15) -175.1506 -DE/DX = 0.0 ! ! D13 D(2,5,13,16) -58.1754 -DE/DX = 0.0 ! ! D14 D(7,5,13,10) -175.1506 -DE/DX = 0.0 ! ! D15 D(7,5,13,15) -54.4706 -DE/DX = 0.0 ! ! D16 D(7,5,13,16) 62.5047 -DE/DX = 0.0 ! ! D17 D(8,5,13,10) -58.1754 -DE/DX = 0.0 ! ! D18 D(8,5,13,15) 62.5047 -DE/DX = 0.0 ! ! D19 D(8,5,13,16) 179.4799 -DE/DX = 0.0 ! ! D20 D(11,9,10,13) -179.8392 -DE/DX = 0.0 ! ! D21 D(11,9,10,14) 0.1143 -DE/DX = 0.0 ! ! D22 D(12,9,10,13) 0.3267 -DE/DX = 0.0 ! ! D23 D(12,9,10,14) -179.7198 -DE/DX = 0.0 ! ! D24 D(9,10,13,5) -123.9356 -DE/DX = 0.0 ! ! D25 D(9,10,13,15) 115.9105 -DE/DX = 0.0 ! ! D26 D(9,10,13,16) -1.8382 -DE/DX = 0.0 ! ! D27 D(14,10,13,5) 56.1091 -DE/DX = 0.0 ! ! D28 D(14,10,13,15) -64.0448 -DE/DX = 0.0 ! ! D29 D(14,10,13,16) 178.2065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.138288 0.984374 -0.499780 2 6 0 1.511744 0.108934 0.256532 3 1 0 2.682529 1.808597 -0.079785 4 1 0 2.131365 0.915399 -1.572134 5 6 0 0.730653 -1.074852 -0.256778 6 1 0 1.537791 0.213954 1.327910 7 1 0 1.209651 -1.992409 0.075075 8 1 0 0.734673 -1.079482 -1.341707 9 6 0 -2.136430 0.988387 0.499806 10 6 0 -1.511536 0.111788 -0.256530 11 1 0 -2.679118 1.813645 0.079833 12 1 0 -2.129638 0.919371 1.572158 13 6 0 -0.732677 -1.073480 0.256749 14 1 0 -1.537385 0.216886 -1.327904 15 1 0 -1.213403 -1.990125 -0.075128 16 1 0 -0.736705 -1.078131 1.341678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315660 0.000000 3 H 1.073284 2.091101 0.000000 4 H 1.074592 2.092448 1.824469 0.000000 5 C 2.506171 1.508290 3.486462 2.766452 0.000000 6 H 2.072341 1.076828 2.415557 3.042139 2.196298 7 H 3.170814 2.130687 4.079337 3.466728 1.086957 8 H 2.634098 2.137882 3.705076 2.446098 1.084947 9 C 4.390034 3.760557 4.922503 4.744717 3.612414 10 C 3.760557 3.066507 4.527757 3.955672 2.536834 11 H 4.922503 4.527757 5.364024 5.164938 4.481435 12 H 4.744717 3.955672 5.164938 5.295539 3.937410 13 C 3.612414 2.536834 4.481435 3.937410 1.550822 14 H 3.845178 3.437918 4.679639 3.742633 2.821329 15 H 4.501311 3.455788 5.441378 4.676598 2.156403 16 H 3.988795 2.764451 4.695202 4.548659 2.169842 6 7 8 9 10 6 H 0.000000 7 H 2.558380 0.000000 8 H 3.073244 1.751089 0.000000 9 C 3.845178 4.501311 3.988795 0.000000 10 C 3.437919 3.455788 2.764451 1.315660 0.000000 11 H 4.679639 5.441378 4.695202 1.073284 2.091101 12 H 3.742633 4.676598 4.548659 1.074592 2.092448 13 C 2.821329 2.156403 2.169842 2.506171 1.508290 14 H 4.063258 3.794146 2.615914 2.072341 1.076828 15 H 3.794146 2.427706 2.495695 3.170814 2.130687 16 H 2.615914 2.495695 3.060313 2.634098 2.137882 11 12 13 14 15 11 H 0.000000 12 H 1.824469 0.000000 13 C 3.486462 2.766452 0.000000 14 H 2.415557 3.042139 2.196298 0.000000 15 H 4.079337 3.466728 1.086957 2.558380 0.000000 16 H 3.705076 2.446098 1.084947 3.073244 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 -2.186663 -0.985976 -0.191324 2 6 0 -1.459917 -0.109956 0.468518 3 1 0 -2.665006 -1.810717 0.301554 4 1 0 -2.332101 -0.916981 -1.253791 5 6 0 -0.760705 1.074571 -0.150300 6 1 0 -1.333515 -0.215016 1.532728 7 1 0 -1.188598 1.991672 0.246323 8 1 0 -0.918699 1.079212 -1.223671 9 6 0 2.186663 -0.985976 0.191324 10 6 0 1.459917 -0.109956 -0.468518 11 1 0 2.665006 -1.810717 -0.301554 12 1 0 2.332101 -0.916981 1.253791 13 6 0 0.760705 1.074571 0.150300 14 1 0 1.333515 -0.215016 -1.532728 15 1 0 1.188598 1.991672 -0.246323 16 1 0 0.918699 1.079212 1.223671 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446592 2.1866097 1.7839107 ********************************************************************** 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 1.01701 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 5.187656 0.549010 0.396374 0.399978 -0.078349 -0.040205 2 C 0.549010 5.266748 -0.051146 -0.055068 0.267077 0.398152 3 H 0.396374 -0.051146 0.467188 -0.021818 0.002631 -0.002165 4 H 0.399978 -0.055068 -0.021818 0.472004 -0.001964 0.002328 5 C -0.078349 0.267077 0.002631 -0.001964 5.458653 -0.041260 6 H -0.040205 0.398152 -0.002165 0.002328 -0.041260 0.461019 7 H 0.000533 -0.048813 -0.000064 0.000080 0.387702 -0.000154 8 H 0.001954 -0.050528 0.000056 0.002358 0.391223 0.002267 9 C -0.000064 0.000696 0.000004 0.000000 0.000848 0.000060 10 C 0.000696 0.001762 0.000006 0.000027 -0.090307 0.000186 11 H 0.000004 0.000006 0.000000 0.000000 -0.000071 0.000001 12 H 0.000000 0.000027 0.000000 0.000000 0.000001 0.000028 13 C 0.000848 -0.090307 -0.000071 0.000001 0.248416 -0.000404 14 H 0.000060 0.000186 0.000001 0.000028 -0.000404 0.000019 15 H -0.000049 0.003923 0.000001 0.000000 -0.045026 -0.000024 16 H 0.000080 -0.001258 0.000001 0.000004 -0.041200 0.001946 7 8 9 10 11 12 1 C 0.000533 0.001954 -0.000064 0.000696 0.000004 0.000000 2 C -0.048813 -0.050528 0.000696 0.001762 0.000006 0.000027 3 H -0.000064 0.000056 0.000004 0.000006 0.000000 0.000000 4 H 0.000080 0.002358 0.000000 0.000027 0.000000 0.000000 5 C 0.387702 0.391223 0.000848 -0.090307 -0.000071 0.000001 6 H -0.000154 0.002267 0.000060 0.000186 0.000001 0.000028 7 H 0.503809 -0.023223 -0.000049 0.003923 0.000001 0.000000 8 H -0.023223 0.501007 0.000080 -0.001258 0.000001 0.000004 9 C -0.000049 0.000080 5.187656 0.549010 0.396374 0.399978 10 C 0.003923 -0.001258 0.549010 5.266748 -0.051146 -0.055068 11 H 0.000001 0.000001 0.396374 -0.051146 0.467188 -0.021818 12 H 0.000000 0.000004 0.399978 -0.055068 -0.021818 0.472004 13 C -0.045026 -0.041200 -0.078349 0.267077 0.002631 -0.001964 14 H -0.000024 0.001946 -0.040205 0.398152 -0.002165 0.002328 15 H -0.001409 -0.001294 0.000533 -0.048813 -0.000064 0.000080 16 H -0.001294 0.002908 0.001954 -0.050528 0.000056 0.002358 13 14 15 16 1 C 0.000848 0.000060 -0.000049 0.000080 2 C -0.090307 0.000186 0.003923 -0.001258 3 H -0.000071 0.000001 0.000001 0.000001 4 H 0.000001 0.000028 0.000000 0.000004 5 C 0.248416 -0.000404 -0.045026 -0.041200 6 H -0.000404 0.000019 -0.000024 0.001946 7 H -0.045026 -0.000024 -0.001409 -0.001294 8 H -0.041200 0.001946 -0.001294 0.002908 9 C -0.078349 -0.040205 0.000533 0.001954 10 C 0.267077 0.398152 -0.048813 -0.050528 11 H 0.002631 -0.002165 -0.000064 0.000056 12 H -0.001964 0.002328 0.000080 0.002358 13 C 5.458653 -0.041260 0.387702 0.391223 14 H -0.041260 0.461019 -0.000154 0.002267 15 H 0.387702 -0.000154 0.503809 -0.023223 16 H 0.391223 0.002267 -0.023223 0.501007 Mulliken charges: 1 1 C -0.418525 2 C -0.190465 3 H 0.209003 4 H 0.202042 5 C -0.457970 6 H 0.218208 7 H 0.224008 8 H 0.213698 9 C -0.418525 10 C -0.190465 11 H 0.209003 12 H 0.202042 13 C -0.457970 14 H 0.218208 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 -0.007480 2 C 0.027743 5 C -0.020263 9 C -0.007480 10 C 0.027743 13 C -0.020263 Electronic spatial extent (au): = 735.8181 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= 0.0000 YYY= 1.2403 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2178 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8673 YYZ= 0.0000 XYZ= 0.3099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1547 YYYY= -250.2973 ZZZZ= -92.9469 XXXY= 0.0000 XXXZ= 8.4502 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.2492 ZZZY= 0.0000 XXYY= -136.6653 XXZZ= -121.0232 YYZZ= -59.6704 XXYZ= 0.0000 YYXZ= -3.8721 ZZXY= 0.0000 N-N= 2.187382865354D+02 E-N=-9.757276531253D+02 KE= 2.312793206538D+02 1|1| IMPERIAL COLLEGE-CHWS-128|FOpt|RHF|3-21G|C6H10|YLC11|13-Mar-2014| 0||# opt rhf/3-21g scrf=check geom=connectivity||Title Card Required|| 0,1|C,2.1382875111,0.9843740393,-0.4997802399|C,1.5117442422,0.1089335 561,0.2565324815|H,2.6825291338,1.8085966541,-0.0797854427|H,2.1313654 986,0.9153993098,-1.5721340331|C,0.7306534256,-1.074851702,-0.25677763 43|H,1.5377908303,0.2139541649,1.3279101714|H,1.2096514282,-1.99240896 28,0.0750748961|H,0.7346731448,-1.0794816697,-1.3417070112|C,-2.136429 5279,0.9883871296,0.499806342|C,-1.5115364144,0.111788015,-0.256529584 4|H,-2.6791175032,1.8136446509,0.0798334014|H,-2.1296375736,0.91937101 33,1.5721583052|C,-0.7326770256,-1.0734801766,0.2567491357|H,-1.537385 0137,0.216885955,-1.3279044869|H,-1.2134026788,-1.99012467,-0.07512769 18|H,-0.7367054774,-1.0781313071,1.3416783911||Version=EM64W-G09RevD.0 1|State=1-A|HF=-231.691667|RMSD=4.773e-009|RMSF=4.752e-006|Dipole=-0.0 00141,-0.1497263,-0.000002|Quadrupole=-2.2072917,0.3270787,1.8802129,0 .0023855,0.1187965,-0.0001326|PG=C01 [X(C6H10)]||@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 14:35:31 2014.