Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4284. 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 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\jx1011\Desktop\IRC1.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.72987 1.09021 -0.26234 H 1.20515 2.01866 0.04283 H 0.72512 1.0667 -1.34696 C 1.51906 -0.07565 0.27776 H 1.61508 -0.10812 1.35034 C 2.06714 -1.02129 -0.45489 H 2.61497 -1.83249 -0.01457 H 1.98806 -1.02641 -1.52692 C -0.73127 1.08927 0.26233 H -1.20774 2.01711 -0.04285 H -0.72649 1.06579 1.34695 C -1.51896 -0.0776 -0.27776 H -1.61494 -0.11021 -1.35034 C -2.06583 -1.02394 0.4549 H -2.61261 -1.83585 0.01459 H -1.98674 -1.02894 1.52693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 estimate D2E/DX2 ! ! R2 R(1,3) 1.0849 estimate D2E/DX2 ! ! R3 R(1,4) 1.5079 estimate D2E/DX2 ! ! R4 R(1,9) 1.5525 estimate D2E/DX2 ! ! R5 R(4,5) 1.0774 estimate D2E/DX2 ! ! R6 R(4,6) 1.3158 estimate D2E/DX2 ! ! R7 R(6,7) 1.0733 estimate D2E/DX2 ! ! R8 R(6,8) 1.075 estimate D2E/DX2 ! ! R9 R(9,10) 1.0868 estimate D2E/DX2 ! ! R10 R(9,11) 1.0849 estimate D2E/DX2 ! ! R11 R(9,12) 1.5079 estimate D2E/DX2 ! ! R12 R(12,13) 1.0774 estimate D2E/DX2 ! ! R13 R(12,14) 1.3158 estimate D2E/DX2 ! ! R14 R(14,15) 1.0733 estimate D2E/DX2 ! ! R15 R(14,16) 1.075 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.5275 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.3342 estimate D2E/DX2 ! ! A3 A(2,1,9) 108.4945 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0987 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4957 estimate D2E/DX2 ! ! A6 A(4,1,9) 111.7811 estimate D2E/DX2 ! ! A7 A(1,4,5) 115.2484 estimate D2E/DX2 ! ! A8 A(1,4,6) 125.0449 estimate D2E/DX2 ! ! A9 A(5,4,6) 119.7052 estimate D2E/DX2 ! ! A10 A(4,6,7) 121.8254 estimate D2E/DX2 ! ! A11 A(4,6,8) 121.8742 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.3 estimate D2E/DX2 ! ! A13 A(1,9,10) 108.4944 estimate D2E/DX2 ! ! A14 A(1,9,11) 109.4957 estimate D2E/DX2 ! ! A15 A(1,9,12) 111.7811 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.5275 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.3343 estimate D2E/DX2 ! ! A18 A(11,9,12) 110.0987 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.2484 estimate D2E/DX2 ! ! A20 A(9,12,14) 125.0448 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.7052 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8254 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8742 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 59.4339 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -121.0156 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 177.3547 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -3.0949 estimate D2E/DX2 ! ! D5 D(9,1,4,5) -60.713 estimate D2E/DX2 ! ! D6 D(9,1,4,6) 118.8374 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 51.5358 estimate D2E/DX2 ! ! D8 D(2,1,9,11) -65.5484 estimate D2E/DX2 ! ! D9 D(2,1,9,12) 172.1733 estimate D2E/DX2 ! ! D10 D(3,1,9,10) -65.5484 estimate D2E/DX2 ! ! D11 D(3,1,9,11) 177.3674 estimate D2E/DX2 ! ! D12 D(3,1,9,12) 55.0891 estimate D2E/DX2 ! ! D13 D(4,1,9,10) 172.1733 estimate D2E/DX2 ! ! D14 D(4,1,9,11) 55.0892 estimate D2E/DX2 ! ! D15 D(4,1,9,12) -67.1892 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -179.6641 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 0.1011 estimate D2E/DX2 ! ! D18 D(5,4,6,7) -0.1323 estimate D2E/DX2 ! ! D19 D(5,4,6,8) 179.6329 estimate D2E/DX2 ! ! D20 D(1,9,12,13) -60.713 estimate D2E/DX2 ! ! D21 D(1,9,12,14) 118.8375 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 59.4338 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -121.0157 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 177.3546 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -3.0949 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.6641 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.101 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.1322 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.633 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 0.729874 1.090206 -0.262342 2 1 0 1.205147 2.018661 0.042829 3 1 0 0.725121 1.066704 -1.346964 4 6 0 1.519060 -0.075649 0.277757 5 1 0 1.615083 -0.108122 1.350338 6 6 0 2.067141 -1.021292 -0.454887 7 1 0 2.614967 -1.832494 -0.014567 8 1 0 1.988055 -1.026410 -1.526920 9 6 0 -0.731272 1.089271 0.262330 10 1 0 -1.207735 2.017113 -0.042853 11 1 0 -0.726489 1.065788 1.346952 12 6 0 -1.518961 -0.077601 -0.277756 13 1 0 -1.614943 -0.110209 -1.350337 14 6 0 -2.065829 -1.023937 0.454899 15 1 0 -2.612614 -1.835847 0.014588 16 1 0 -1.986737 -1.028942 1.526932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086758 0.000000 3 H 1.084887 1.751620 0.000000 4 C 1.507892 2.130696 2.138931 0.000000 5 H 2.195523 2.529987 3.073709 1.077360 0.000000 6 C 2.506747 3.198761 2.637527 1.315827 2.072938 7 H 3.486710 4.101497 3.708389 2.091165 2.415821 8 H 2.768075 3.514188 2.451227 2.093027 3.043185 9 C 1.552491 2.159089 2.170580 2.534023 2.850069 10 H 2.159088 2.414403 2.517919 3.452225 3.798145 11 H 2.170580 2.517920 3.060124 2.736521 2.619358 12 C 2.534022 3.452224 2.736520 3.088393 3.531834 13 H 2.850069 3.798145 2.619358 3.531835 4.210311 14 C 3.577707 4.486255 3.925161 3.712420 3.897389 15 H 4.450922 5.425249 4.628077 4.498698 4.758433 16 H 3.882302 4.656025 4.472716 3.841851 3.721855 6 7 8 9 10 6 C 0.000000 7 H 1.073333 0.000000 8 H 1.074958 1.824829 0.000000 9 C 3.577708 4.450921 3.882301 0.000000 10 H 4.486256 5.425249 4.656024 1.086759 0.000000 11 H 3.925162 4.628077 4.472715 1.084887 1.751621 12 C 3.712419 4.498697 3.841850 1.507892 2.130697 13 H 3.897390 4.758433 3.721854 2.195523 2.529986 14 C 4.231921 4.773260 4.512382 2.506746 3.198760 15 H 4.773260 5.227663 4.919105 3.486709 4.101498 16 H 4.512382 4.919105 5.012483 2.768075 3.514188 11 12 13 14 15 11 H 0.000000 12 C 2.138931 0.000000 13 H 3.073709 1.077361 0.000000 14 C 2.637526 1.315827 2.072939 0.000000 15 H 3.708389 2.091165 2.415822 1.073334 0.000000 16 H 2.451227 2.093027 3.043186 1.074958 1.824829 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072650 0.772838 1.087299 2 1 0 0.341162 1.157992 2.015448 3 1 0 -1.124465 1.037625 1.063807 4 6 0 0.646354 1.402416 -0.079065 5 1 0 1.709167 1.228995 -0.111605 6 6 0 0.072650 2.114713 -1.025055 7 1 0 0.635110 2.535498 -1.836610 8 1 0 -0.985431 2.304381 -1.030116 9 6 0 0.072650 -0.772838 1.087299 10 1 0 -0.341162 -1.157992 2.015448 11 1 0 1.124465 -1.037625 1.063807 12 6 0 -0.646354 -1.402416 -0.079065 13 1 0 -1.709167 -1.228995 -0.111605 14 6 0 -0.072650 -2.114713 -1.025055 15 1 0 -0.635110 -2.535498 -1.836610 16 1 0 0.985431 -2.304381 -1.030116 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5327703 2.2747778 1.8233669 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2352412073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.35D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691578907 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51983 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89772 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62996 1.66645 Alpha virt. eigenvalues -- 1.71653 1.77845 1.97616 2.18223 2.27659 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459646 0.387636 0.391173 0.268844 -0.041344 -0.078619 2 H 0.387636 0.504488 -0.023300 -0.048455 -0.000441 0.000915 3 H 0.391173 -0.023300 0.500306 -0.049950 0.002264 0.001887 4 C 0.268844 -0.048455 -0.049950 5.267895 0.398271 0.548312 5 H -0.041344 -0.000441 0.002264 0.398271 0.462423 -0.040426 6 C -0.078619 0.000915 0.001887 0.548312 -0.040426 5.185863 7 H 0.002621 -0.000063 0.000054 -0.051179 -0.002170 0.396278 8 H -0.002003 0.000067 0.002350 -0.054759 0.002328 0.399826 9 C 0.246645 -0.044728 -0.041275 -0.091708 -0.000211 0.000742 10 H -0.044728 -0.001539 -0.000989 0.003914 -0.000032 -0.000048 11 H -0.041275 -0.000989 0.002894 -0.001501 0.001932 0.000118 12 C -0.091708 0.003914 -0.001501 0.001075 0.000144 0.000818 13 H -0.000211 -0.000032 0.001932 0.000144 0.000013 0.000025 14 C 0.000742 -0.000048 0.000118 0.000818 0.000025 -0.000011 15 H -0.000071 0.000001 0.000000 0.000007 0.000000 0.000009 16 H -0.000006 0.000000 0.000006 0.000060 0.000032 0.000002 7 8 9 10 11 12 1 C 0.002621 -0.002003 0.246645 -0.044728 -0.041275 -0.091708 2 H -0.000063 0.000067 -0.044728 -0.001539 -0.000989 0.003914 3 H 0.000054 0.002350 -0.041275 -0.000989 0.002894 -0.001501 4 C -0.051179 -0.054759 -0.091708 0.003914 -0.001501 0.001075 5 H -0.002170 0.002328 -0.000211 -0.000032 0.001932 0.000144 6 C 0.396278 0.399826 0.000742 -0.000048 0.000118 0.000818 7 H 0.467699 -0.021811 -0.000071 0.000001 0.000000 0.000007 8 H -0.021811 0.471517 -0.000006 0.000000 0.000006 0.000060 9 C -0.000071 -0.000006 5.459646 0.387636 0.391173 0.268844 10 H 0.000001 0.000000 0.387636 0.504488 -0.023300 -0.048455 11 H 0.000000 0.000006 0.391173 -0.023300 0.500306 -0.049950 12 C 0.000007 0.000060 0.268844 -0.048455 -0.049950 5.267895 13 H 0.000000 0.000032 -0.041344 -0.000441 0.002264 0.398271 14 C 0.000009 0.000002 -0.078619 0.000915 0.001887 0.548312 15 H 0.000000 0.000000 0.002621 -0.000063 0.000054 -0.051179 16 H 0.000000 0.000000 -0.002003 0.000067 0.002350 -0.054759 13 14 15 16 1 C -0.000211 0.000742 -0.000071 -0.000006 2 H -0.000032 -0.000048 0.000001 0.000000 3 H 0.001932 0.000118 0.000000 0.000006 4 C 0.000144 0.000818 0.000007 0.000060 5 H 0.000013 0.000025 0.000000 0.000032 6 C 0.000025 -0.000011 0.000009 0.000002 7 H 0.000000 0.000009 0.000000 0.000000 8 H 0.000032 0.000002 0.000000 0.000000 9 C -0.041344 -0.078619 0.002621 -0.002003 10 H -0.000441 0.000915 -0.000063 0.000067 11 H 0.002264 0.001887 0.000054 0.002350 12 C 0.398271 0.548312 -0.051179 -0.054759 13 H 0.462423 -0.040426 -0.002170 0.002328 14 C -0.040426 5.185863 0.396278 0.399826 15 H -0.002170 0.396278 0.467699 -0.021811 16 H 0.002328 0.399826 -0.021811 0.471517 Mulliken charges: 1 1 C -0.457340 2 H 0.222576 3 H 0.214033 4 C -0.191789 5 H 0.217192 6 C -0.415690 7 H 0.208625 8 H 0.202392 9 C -0.457340 10 H 0.222576 11 H 0.214033 12 C -0.191789 13 H 0.217192 14 C -0.415690 15 H 0.208625 16 H 0.202392 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 4 C 0.025403 6 C -0.004672 9 C -0.020731 12 C 0.025403 14 C -0.004672 Electronic spatial extent (au): = 723.7059 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3631 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3849 YY= -41.8837 ZZ= -38.1961 XY= -0.8380 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4366 YY= -3.0621 ZZ= 0.6255 XY= -0.8380 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8841 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0304 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.6276 XYZ= -0.7460 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -103.2176 YYYY= -676.1682 ZZZZ= -258.7972 XXXY= -35.3413 XXXZ= 0.0000 YYYX= -45.8258 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -118.0724 XXZZ= -61.7111 YYZZ= -133.0385 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.4265 N-N= 2.192352412073D+02 E-N=-9.767317653862D+02 KE= 2.312753317650D+02 Symmetry A KE= 1.166859260323D+02 Symmetry B KE= 1.145894057327D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000017216 -0.000000561 0.000031073 2 1 -0.000014879 -0.000029391 0.000000624 3 1 0.000009130 0.000001686 0.000039758 4 6 0.000154496 -0.000369882 -0.000098790 5 1 -0.000028150 -0.000063938 -0.000328729 6 6 0.000027151 0.000378460 -0.000027945 7 1 0.000012581 0.000007549 -0.000028856 8 1 0.000039596 0.000076215 0.000340126 9 6 -0.000017216 -0.000000583 -0.000031073 10 1 0.000014917 -0.000029372 -0.000000623 11 1 -0.000009132 0.000001674 -0.000039758 12 6 -0.000154022 -0.000370079 0.000098794 13 1 0.000028232 -0.000063898 0.000328730 14 6 -0.000027637 0.000378426 0.000027941 15 1 -0.000012590 0.000007533 0.000028855 16 1 -0.000039694 0.000076161 -0.000340126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378460 RMS 0.000152242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772109 RMS 0.000213744 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 --- 0.12731 0.12731 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=-5.22712953D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02649879 RMS(Int)= 0.00022580 Iteration 2 RMS(Cart)= 0.00033068 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 ClnCor: largest displacement from symmetrization is 3.41D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05367 -0.00003 0.00000 -0.00009 -0.00009 2.05359 R2 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R3 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R4 2.93378 0.00023 0.00000 0.00083 0.00083 2.93462 R5 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R6 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R7 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R8 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R9 2.05367 -0.00003 0.00000 -0.00009 -0.00009 2.05359 R10 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R11 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R12 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R13 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R14 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R15 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 A1 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A2 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A3 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A4 1.92158 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A5 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A6 1.95095 0.00077 0.00000 0.00385 0.00385 1.95480 A7 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A8 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A9 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A10 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A11 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A12 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A13 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A14 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A15 1.95095 0.00077 0.00000 0.00385 0.00385 1.95480 A16 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A17 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A18 1.92158 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A19 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A20 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A21 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A22 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A23 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A24 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 D1 1.03732 0.00011 0.00000 0.01636 0.01636 1.05368 D2 -2.11212 0.00022 0.00000 0.02266 0.02266 -2.08946 D3 3.09542 -0.00005 0.00000 0.01450 0.01450 3.10993 D4 -0.05402 0.00006 0.00000 0.02081 0.02081 -0.03321 D5 -1.05964 0.00016 0.00000 0.01756 0.01756 -1.04208 D6 2.07410 0.00027 0.00000 0.02386 0.02387 2.09797 D7 0.89947 -0.00006 0.00000 0.01597 0.01597 0.91544 D8 -1.14404 0.00006 0.00000 0.01774 0.01774 -1.12630 D9 3.00499 -0.00003 0.00000 0.01553 0.01553 3.02052 D10 -1.14404 0.00006 0.00000 0.01774 0.01774 -1.12630 D11 3.09565 0.00018 0.00000 0.01950 0.01951 3.11515 D12 0.96149 0.00009 0.00000 0.01730 0.01730 0.97878 D13 3.00499 -0.00003 0.00000 0.01553 0.01553 3.02052 D14 0.96149 0.00009 0.00000 0.01730 0.01730 0.97878 D15 -1.17267 0.00001 0.00000 0.01509 0.01509 -1.15758 D16 -3.13573 -0.00007 0.00000 -0.00372 -0.00372 -3.13945 D17 0.00176 -0.00001 0.00000 -0.00188 -0.00188 -0.00011 D18 -0.00231 0.00004 0.00000 0.00284 0.00284 0.00053 D19 3.13519 0.00010 0.00000 0.00469 0.00469 3.13987 D20 -1.05964 0.00016 0.00000 0.01756 0.01756 -1.04208 D21 2.07410 0.00027 0.00000 0.02386 0.02387 2.09797 D22 1.03732 0.00011 0.00000 0.01636 0.01636 1.05368 D23 -2.11212 0.00022 0.00000 0.02266 0.02266 -2.08946 D24 3.09542 -0.00005 0.00000 0.01450 0.01450 3.10993 D25 -0.05402 0.00006 0.00000 0.02081 0.02081 -0.03321 D26 -3.13573 -0.00007 0.00000 -0.00372 -0.00372 -3.13945 D27 0.00176 -0.00001 0.00000 -0.00188 -0.00188 -0.00011 D28 -0.00231 0.00004 0.00000 0.00284 0.00284 0.00053 D29 3.13519 0.00010 0.00000 0.00469 0.00469 3.13987 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082547 0.001800 NO RMS Displacement 0.026436 0.001200 NO Predicted change in Energy=-2.633213D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731088 1.084065 -0.259608 2 1 0 1.205447 2.009605 0.055509 3 1 0 0.731219 1.070543 -1.344351 4 6 0 1.519961 -0.085833 0.272304 5 1 0 1.600102 -0.136809 1.344990 6 6 0 2.091049 -1.010803 -0.468424 7 1 0 2.640319 -1.824543 -0.034674 8 1 0 2.031696 -0.994565 -1.541124 9 6 0 -0.732478 1.083129 0.259595 10 1 0 -1.208024 2.008057 -0.055532 11 1 0 -0.732591 1.069619 1.344339 12 6 0 -1.519850 -0.087786 -0.272303 13 1 0 -1.599925 -0.138877 -1.344988 14 6 0 -2.089751 -1.013479 0.468436 15 1 0 -2.637976 -1.827928 0.034695 16 1 0 -2.030419 -0.997152 1.541136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086710 0.000000 3 H 1.084828 1.751096 0.000000 4 C 1.507949 2.129972 2.138432 0.000000 5 H 2.195553 2.534878 3.073306 1.076882 0.000000 6 C 2.506306 3.190872 2.635979 1.315443 2.072044 7 H 3.486511 4.094836 3.706945 2.091065 2.415361 8 H 2.766689 3.500994 2.448393 2.091934 3.041656 9 C 1.552932 2.157675 2.171453 2.537738 2.847325 10 H 2.157675 2.416025 2.510109 3.454526 3.800984 11 H 2.171453 2.510109 3.061338 2.749240 2.626200 12 C 2.537738 3.454526 2.749240 3.088211 3.514561 13 H 2.847325 3.800984 2.626200 3.514561 4.180449 14 C 3.589829 4.490866 3.948064 3.732160 3.892545 15 H 4.462837 5.431298 4.653426 4.514399 4.747427 16 H 3.898726 4.660312 4.497559 3.878870 3.736220 6 7 8 9 10 6 C 0.000000 7 H 1.073317 0.000000 8 H 1.074463 1.824467 0.000000 9 C 3.589829 4.462837 3.898726 0.000000 10 H 4.490866 5.431298 4.660312 1.086710 0.000000 11 H 3.948064 4.653426 4.497559 1.084828 1.751096 12 C 3.732160 4.514399 3.878870 1.507949 2.129972 13 H 3.892545 4.747427 3.736220 2.195553 2.534878 14 C 4.284484 4.825402 4.585304 2.506306 3.190872 15 H 4.825402 5.278753 4.998354 3.486511 4.094836 16 H 4.585304 4.998354 5.099129 2.766689 3.500994 11 12 13 14 15 11 H 0.000000 12 C 2.138432 0.000000 13 H 3.073306 1.076882 0.000000 14 C 2.635979 1.315443 2.072044 0.000000 15 H 3.706945 2.091065 2.415361 1.073317 0.000000 16 H 2.448393 2.091934 3.041656 1.074463 1.824467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145414 0.762728 1.082430 2 1 0 0.238206 1.184294 2.007664 3 1 0 -1.217547 0.927646 1.068914 4 6 0 0.500051 1.460894 -0.087977 5 1 0 1.572455 1.377107 -0.139011 6 6 0 -0.145414 2.137301 -1.013309 7 1 0 0.366665 2.613784 -1.827403 8 1 0 -1.214678 2.241615 -0.997026 9 6 0 0.145414 -0.762728 1.082430 10 1 0 -0.238206 -1.184294 2.007664 11 1 0 1.217547 -0.927646 1.068914 12 6 0 -0.500051 -1.460894 -0.087977 13 1 0 -1.572455 -1.377107 -0.139011 14 6 0 0.145414 -2.137301 -1.013309 15 1 0 -0.366665 -2.613784 -1.827403 16 1 0 1.214678 -2.241615 -0.997026 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5983852 2.2416749 1.8083276 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0088598200 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\IRC1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998744 0.000000 0.000000 -0.050105 Ang= -5.74 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691618533 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000301406 -0.000002380 0.000120508 2 1 0.000057719 0.000066719 -0.000017029 3 1 -0.000114805 -0.000047553 -0.000024226 4 6 -0.000057875 0.000115100 0.000127482 5 1 -0.000208719 -0.000139103 0.000027430 6 6 0.000224601 0.000047261 -0.000103733 7 1 0.000017696 0.000027962 -0.000005485 8 1 -0.000064611 -0.000068293 -0.000060650 9 6 0.000301409 -0.000001995 -0.000120508 10 1 -0.000057805 0.000066646 0.000017028 11 1 0.000114866 -0.000047406 0.000024226 12 6 0.000057727 0.000115172 -0.000127484 13 1 0.000208897 -0.000138835 -0.000027429 14 6 -0.000224661 0.000046974 0.000103732 15 1 -0.000017732 0.000027939 0.000005485 16 1 0.000064699 -0.000068209 0.000060651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301409 RMS 0.000112374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443151 RMS 0.000085250 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= -3.96D-05 DEPred=-2.63D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 5.0454D-01 2.5678D-01 Trust test= 1.50D+00 RLast= 8.56D-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 0.23476 0.29578 0.31563 0.31626 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36419 0.36610 0.36811 0.36812 0.38608 Eigenvalues --- 0.62983 0.65775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.81634405D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04721 -1.04721 Iteration 1 RMS(Cart)= 0.05559173 RMS(Int)= 0.00120685 Iteration 2 RMS(Cart)= 0.00165559 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 ClnCor: largest displacement from symmetrization is 1.38D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05359 0.00008 -0.00009 0.00046 0.00037 2.05396 R2 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R3 2.84961 -0.00004 0.00011 -0.00027 -0.00016 2.84946 R4 2.93462 -0.00044 0.00087 -0.00345 -0.00257 2.93204 R5 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R6 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R7 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R8 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R9 2.05359 0.00008 -0.00009 0.00046 0.00037 2.05396 R10 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R11 2.84961 -0.00004 0.00011 -0.00027 -0.00016 2.84946 R12 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R13 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R14 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R15 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 A1 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A2 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A3 1.89120 -0.00005 -0.00249 -0.00015 -0.00264 1.88857 A4 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91976 A5 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A6 1.95480 0.00003 0.00403 -0.00044 0.00359 1.95839 A7 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A8 2.18220 -0.00010 -0.00026 -0.00093 -0.00119 2.18101 A9 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A10 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A11 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A12 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02985 A13 1.89120 -0.00005 -0.00249 -0.00015 -0.00264 1.88857 A14 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A15 1.95480 0.00003 0.00403 -0.00044 0.00359 1.95839 A16 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A17 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A18 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91976 A19 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A20 2.18220 -0.00010 -0.00026 -0.00093 -0.00119 2.18101 A21 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A22 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A23 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A24 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02985 D1 1.05368 0.00009 0.01713 0.02973 0.04686 1.10053 D2 -2.08946 0.00008 0.02373 0.02646 0.05019 -2.03927 D3 3.10993 0.00013 0.01519 0.03099 0.04617 -3.12708 D4 -0.03321 0.00011 0.02179 0.02772 0.04951 0.01630 D5 -1.04208 0.00011 0.01839 0.02939 0.04778 -0.99430 D6 2.09797 0.00009 0.02499 0.02612 0.05111 2.14908 D7 0.91544 0.00000 0.01673 0.02298 0.03971 0.95515 D8 -1.12630 0.00001 0.01858 0.02275 0.04133 -1.08496 D9 3.02052 0.00003 0.01626 0.02411 0.04037 3.06089 D10 -1.12630 0.00001 0.01858 0.02275 0.04133 -1.08496 D11 3.11515 0.00002 0.02043 0.02253 0.04296 -3.12507 D12 0.97878 0.00004 0.01811 0.02389 0.04200 1.02078 D13 3.02052 0.00003 0.01626 0.02411 0.04037 3.06089 D14 0.97878 0.00004 0.01811 0.02389 0.04200 1.02078 D15 -1.15758 0.00006 0.01580 0.02524 0.04103 -1.11655 D16 -3.13945 -0.00002 -0.00390 0.00011 -0.00379 3.13994 D17 -0.00011 -0.00007 -0.00197 -0.00345 -0.00541 -0.00553 D18 0.00053 -0.00004 0.00298 -0.00330 -0.00032 0.00021 D19 3.13987 -0.00009 0.00491 -0.00685 -0.00194 3.13793 D20 -1.04208 0.00011 0.01839 0.02939 0.04778 -0.99430 D21 2.09797 0.00009 0.02499 0.02612 0.05111 2.14908 D22 1.05368 0.00009 0.01713 0.02973 0.04686 1.10053 D23 -2.08946 0.00008 0.02373 0.02646 0.05019 -2.03927 D24 3.10993 0.00013 0.01519 0.03099 0.04617 -3.12708 D25 -0.03321 0.00011 0.02179 0.02772 0.04951 0.01630 D26 -3.13945 -0.00002 -0.00390 0.00011 -0.00379 3.13994 D27 -0.00011 -0.00007 -0.00197 -0.00345 -0.00541 -0.00553 D28 0.00053 -0.00004 0.00298 -0.00330 -0.00032 0.00021 D29 3.13987 -0.00009 0.00491 -0.00685 -0.00194 3.13793 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.158877 0.001800 NO RMS Displacement 0.055318 0.001200 NO Predicted change in Energy=-3.706049D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732530 1.075758 -0.253444 2 1 0 1.207943 1.993033 0.084128 3 1 0 0.741369 1.084204 -1.338227 4 6 0 1.513526 -0.107793 0.259307 5 1 0 1.548571 -0.207372 1.330636 6 6 0 2.131041 -0.988607 -0.497730 7 1 0 2.675127 -1.813373 -0.078659 8 1 0 2.115680 -0.924117 -1.569898 9 6 0 -0.733910 1.074821 0.253432 10 1 0 -1.210498 1.991481 -0.084151 11 1 0 -0.742759 1.083267 1.338214 12 6 0 -1.513387 -0.109738 -0.259306 13 1 0 -1.548303 -0.209374 -1.330634 14 6 0 -2.129770 -0.991334 0.497742 15 1 0 -2.672799 -1.816802 0.078680 16 1 0 -2.114493 -0.926812 1.569909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086906 0.000000 3 H 1.084851 1.751216 0.000000 4 C 1.507867 2.130150 2.137568 0.000000 5 H 2.195827 2.551782 3.072877 1.076518 0.000000 6 C 2.505417 3.175035 2.633280 1.315395 2.071841 7 H 3.485873 4.082628 3.704305 2.091062 2.415467 8 H 2.765078 3.474127 2.444536 2.091642 3.041124 9 C 1.551571 2.154662 2.170234 2.539602 2.830919 10 H 2.154662 2.424289 2.491113 3.456187 3.801189 11 H 2.170234 2.491113 3.060388 2.770107 2.629829 12 C 2.539602 3.456187 2.770107 3.071020 3.451526 13 H 2.830919 3.801189 2.629829 3.451526 4.083257 14 C 3.609698 4.496427 3.990248 3.756475 3.852078 15 H 4.480344 5.438293 4.698936 4.525335 4.688029 16 H 3.929434 4.666007 4.545040 3.943475 3.740706 6 7 8 9 10 6 C 0.000000 7 H 1.073261 0.000000 8 H 1.074215 1.824157 0.000000 9 C 3.609698 4.480344 3.929434 0.000000 10 H 4.496427 5.438293 4.666007 1.086906 0.000000 11 H 3.990248 4.698936 4.545040 1.084851 1.751216 12 C 3.756475 4.525335 3.943475 1.507867 2.130150 13 H 3.852078 4.688029 3.740706 2.195827 2.551782 14 C 4.375555 4.908669 4.722659 2.505417 3.175035 15 H 4.908669 5.350241 5.142395 3.485873 4.082628 16 H 4.722659 5.142395 5.268089 2.765078 3.474127 11 12 13 14 15 11 H 0.000000 12 C 2.137568 0.000000 13 H 3.072877 1.076518 0.000000 14 C 2.633280 1.315395 2.071841 0.000000 15 H 3.704305 2.091062 2.415467 1.073261 0.000000 16 H 2.444536 2.091642 3.041124 1.074215 1.824157 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123363 0.765914 1.075882 2 1 0 0.291155 1.176658 1.992849 3 1 0 -1.190411 0.961466 1.084327 4 6 0 0.516104 1.446177 -0.108174 5 1 0 1.577447 1.296113 -0.207781 6 6 0 -0.123363 2.184297 -0.989379 7 1 0 0.383061 2.647553 -1.814496 8 1 0 -1.182146 2.353873 -0.924873 9 6 0 0.123363 -0.765914 1.075882 10 1 0 -0.291155 -1.176658 1.992849 11 1 0 1.190411 -0.961466 1.084327 12 6 0 -0.516104 -1.446177 -0.108174 13 1 0 -1.577447 -1.296113 -0.207781 14 6 0 0.123363 -2.184297 -0.989379 15 1 0 -0.383061 -2.647553 -1.814496 16 1 0 1.182146 -2.353873 -0.924873 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224504 2.1935180 1.7868440 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7655278442 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\IRC1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000000 0.000000 0.008238 Ang= 0.94 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691659006 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000289300 0.000158613 -0.000043920 2 1 0.000168359 0.000020903 -0.000145491 3 1 -0.000027113 -0.000038818 -0.000059729 4 6 -0.000169292 0.000180884 0.000190683 5 1 -0.000112431 -0.000087487 0.000238621 6 6 0.000082633 -0.000240707 -0.000002729 7 1 0.000050235 0.000027349 0.000027290 8 1 0.000015606 -0.000020917 -0.000289369 9 6 0.000289096 0.000158984 0.000043918 10 1 -0.000168385 0.000020688 0.000145491 11 1 0.000027163 -0.000038783 0.000059729 12 6 0.000169060 0.000181098 -0.000190685 13 1 0.000112543 -0.000087345 -0.000238620 14 6 -0.000082324 -0.000240812 0.000002732 15 1 -0.000050270 0.000027284 -0.000027291 16 1 -0.000015579 -0.000020933 0.000289369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289369 RMS 0.000143573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546253 RMS 0.000156857 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.05D-05 DEPred=-3.71D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 5.0454D-01 6.2819D-01 Trust test= 1.09D+00 RLast= 2.09D-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 0.05542 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 0.24961 0.29949 0.31563 0.31641 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36430 0.36610 0.36812 0.36813 0.40102 Eigenvalues --- 0.62983 0.67088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.99844318D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14503 -0.37615 0.23112 Iteration 1 RMS(Cart)= 0.00839619 RMS(Int)= 0.00001874 Iteration 2 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 ClnCor: largest displacement from symmetrization is 2.59D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05396 0.00005 0.00007 0.00003 0.00011 2.05406 R2 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R3 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R4 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R5 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R6 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R7 2.02817 0.00002 -0.00001 0.00004 0.00004 2.02820 R8 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R9 2.05396 0.00005 0.00007 0.00003 0.00011 2.05406 R10 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R11 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R12 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R13 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R14 2.02817 0.00002 -0.00001 0.00004 0.00004 2.02820 R15 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 A1 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A2 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A3 1.88857 0.00030 0.00017 0.00151 0.00167 1.89024 A4 1.91976 0.00018 0.00000 -0.00001 0.00000 1.91975 A5 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A6 1.95839 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A7 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A8 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A9 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A10 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A11 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A12 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A13 1.88857 0.00030 0.00017 0.00151 0.00167 1.89024 A14 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A15 1.95839 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A16 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A17 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A18 1.91976 0.00018 0.00000 -0.00001 0.00000 1.91975 A19 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A20 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A21 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A22 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A23 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A24 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 D1 1.10053 0.00008 0.00302 0.00975 0.01277 1.11330 D2 -2.03927 0.00004 0.00204 0.01075 0.01279 -2.02648 D3 -3.12708 0.00009 0.00334 0.00887 0.01222 -3.11487 D4 0.01630 0.00005 0.00237 0.00987 0.01224 0.02854 D5 -0.99430 -0.00001 0.00287 0.00883 0.01170 -0.98261 D6 2.14908 -0.00004 0.00190 0.00982 0.01172 2.16080 D7 0.95515 0.00007 0.00207 -0.00767 -0.00560 0.94954 D8 -1.08496 -0.00003 0.00190 -0.00819 -0.00629 -1.09126 D9 3.06089 0.00003 0.00227 -0.00781 -0.00555 3.05534 D10 -1.08496 -0.00003 0.00190 -0.00819 -0.00629 -1.09126 D11 -3.12507 -0.00013 0.00172 -0.00870 -0.00698 -3.13205 D12 1.02078 -0.00007 0.00209 -0.00833 -0.00624 1.01454 D13 3.06089 0.00003 0.00227 -0.00781 -0.00555 3.05534 D14 1.02078 -0.00007 0.00209 -0.00833 -0.00624 1.01454 D15 -1.11655 -0.00001 0.00246 -0.00796 -0.00549 -1.12205 D16 3.13994 -0.00003 0.00031 -0.00219 -0.00188 3.13807 D17 -0.00553 0.00001 -0.00035 0.00077 0.00042 -0.00511 D18 0.00021 -0.00007 -0.00070 -0.00115 -0.00185 -0.00163 D19 3.13793 -0.00002 -0.00137 0.00181 0.00045 3.13838 D20 -0.99430 -0.00001 0.00287 0.00883 0.01170 -0.98261 D21 2.14908 -0.00004 0.00190 0.00982 0.01172 2.16080 D22 1.10053 0.00008 0.00302 0.00975 0.01277 1.11330 D23 -2.03927 0.00004 0.00204 0.01075 0.01279 -2.02648 D24 -3.12708 0.00009 0.00334 0.00887 0.01222 -3.11487 D25 0.01630 0.00005 0.00237 0.00987 0.01224 0.02854 D26 3.13994 -0.00003 0.00031 -0.00219 -0.00188 3.13807 D27 -0.00553 0.00001 -0.00035 0.00077 0.00042 -0.00511 D28 0.00021 -0.00007 -0.00070 -0.00115 -0.00185 -0.00163 D29 3.13793 -0.00002 -0.00137 0.00181 0.00045 3.13838 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027259 0.001800 NO RMS Displacement 0.008402 0.001200 NO Predicted change in Energy=-4.926439D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731313 1.073477 -0.256453 2 1 0 1.208852 1.991620 0.075900 3 1 0 0.736058 1.078350 -1.341359 4 6 0 1.513777 -0.108931 0.257302 5 1 0 1.543029 -0.211747 1.328720 6 6 0 2.139003 -0.985246 -0.498995 7 1 0 2.685056 -1.808287 -0.079043 8 1 0 2.130097 -0.917490 -1.571316 9 6 0 -0.732689 1.072541 0.256441 10 1 0 -1.211405 1.990067 -0.075923 11 1 0 -0.737441 1.077420 1.341347 12 6 0 -1.513636 -0.110875 -0.257301 13 1 0 -1.542756 -0.213741 -1.328717 14 6 0 -2.137737 -0.987983 0.499006 15 1 0 -2.682734 -1.811729 0.079064 16 1 0 -2.128918 -0.920203 1.571327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086963 0.000000 3 H 1.084927 1.751062 0.000000 4 C 1.508073 2.130305 2.137802 0.000000 5 H 2.196237 2.556571 3.073251 1.076737 0.000000 6 C 2.505745 3.171343 2.633678 1.315607 2.072203 7 H 3.486137 4.079520 3.704687 2.091132 2.415567 8 H 2.765757 3.467699 2.445322 2.092238 3.041863 9 C 1.551246 2.155663 2.170304 2.538205 2.824548 10 H 2.155663 2.425014 2.495029 3.455929 3.795776 11 H 2.170304 2.495029 3.060737 2.765965 2.619667 12 C 2.538205 3.455929 2.765965 3.070838 3.445118 13 H 2.824548 3.795776 2.619667 3.445118 4.072352 14 C 3.612726 4.500746 3.989408 3.763604 3.852144 15 H 4.482488 5.441499 4.696626 4.532328 4.688140 16 H 3.936555 4.675010 4.548191 3.956520 3.747528 6 7 8 9 10 6 C 0.000000 7 H 1.073280 0.000000 8 H 1.074497 1.824384 0.000000 9 C 3.612726 4.482488 3.936555 0.000000 10 H 4.500746 5.441499 4.675010 1.086963 0.000000 11 H 3.989408 4.696626 4.548191 1.084927 1.751062 12 C 3.763604 4.532328 3.956520 1.508073 2.130305 13 H 3.852144 4.688140 3.747528 2.196237 2.556571 14 C 4.391642 4.926091 4.744008 2.505745 3.171343 15 H 4.926091 5.370119 5.165923 3.486137 4.079520 16 H 4.744008 5.165923 5.292959 2.765757 3.467699 11 12 13 14 15 11 H 0.000000 12 C 2.137802 0.000000 13 H 3.073251 1.076737 0.000000 14 C 2.633678 1.315607 2.072203 0.000000 15 H 3.704687 2.091132 2.415567 1.073280 0.000000 16 H 2.445322 2.092238 3.041863 1.074497 1.824384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128306 0.764937 1.073615 2 1 0 0.280479 1.179621 1.991449 3 1 0 -1.196621 0.954005 1.078491 4 6 0 0.510825 1.447954 -0.109298 5 1 0 1.571615 1.294619 -0.212139 6 6 0 -0.128306 2.192069 -0.986010 7 1 0 0.378248 2.658284 -1.809403 8 1 0 -1.186533 2.365586 -0.918241 9 6 0 0.128306 -0.764937 1.073615 10 1 0 -0.280479 -1.179621 1.991449 11 1 0 1.196621 -0.954005 1.078491 12 6 0 -0.510825 -1.447954 -0.109298 13 1 0 -1.571615 -1.294619 -0.212139 14 6 0 0.128306 -2.192069 -0.986010 15 1 0 -0.378248 -2.658284 -1.809403 16 1 0 1.186533 -2.365586 -0.918241 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477788 2.1837436 1.7825013 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7038675070 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\IRC1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001314 Ang= -0.15 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691665671 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000180828 0.000140333 0.000090378 2 1 0.000072785 -0.000001439 -0.000049186 3 1 -0.000035532 -0.000024402 -0.000001843 4 6 -0.000033785 -0.000024333 0.000008541 5 1 -0.000071081 -0.000028572 0.000064628 6 6 0.000119018 -0.000005880 0.000014738 7 1 -0.000019772 -0.000013389 0.000007808 8 1 -0.000047923 -0.000042444 -0.000073472 9 6 0.000180648 0.000140564 -0.000090380 10 1 -0.000072783 -0.000001532 0.000049186 11 1 0.000035563 -0.000024356 0.000001843 12 6 0.000033816 -0.000024290 -0.000008541 13 1 0.000071118 -0.000028482 -0.000064627 14 6 -0.000119010 -0.000006033 -0.000014738 15 1 0.000019789 -0.000013364 -0.000007808 16 1 0.000047978 -0.000042382 0.000073472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180828 RMS 0.000066626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266528 RMS 0.000073072 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= -6.67D-06 DEPred=-4.93D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 8.4853D-01 1.3931D-01 Trust test= 1.35D+00 RLast= 4.64D-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 --- 0.12673 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21302 0.21965 Eigenvalues --- 0.22000 0.22617 0.28737 0.31563 0.31581 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37787 Eigenvalues --- 0.62983 0.65032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.60323146D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13767 0.00446 -0.47938 0.33726 Iteration 1 RMS(Cart)= 0.00229901 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 ClnCor: largest displacement from symmetrization is 1.02D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R2 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R3 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R4 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R5 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R6 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R7 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R8 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R9 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R10 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R11 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R12 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R13 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R14 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R15 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 A1 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A2 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A3 1.89024 0.00015 0.00066 0.00096 0.00161 1.89185 A4 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A5 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A6 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A7 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A8 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A9 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A10 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A11 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A12 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A13 1.89024 0.00015 0.00066 0.00096 0.00161 1.89185 A14 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A15 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A16 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A17 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A18 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A19 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A20 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A21 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A22 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A23 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A24 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 D1 1.11330 0.00003 0.00290 0.00103 0.00393 1.11723 D2 -2.02648 0.00000 0.00125 0.00156 0.00281 -2.02367 D3 -3.11487 0.00006 0.00335 0.00056 0.00392 -3.11095 D4 0.02854 0.00003 0.00170 0.00109 0.00280 0.03134 D5 -0.98261 -0.00003 0.00248 0.00008 0.00256 -0.98005 D6 2.16080 -0.00006 0.00083 0.00061 0.00144 2.16224 D7 0.94954 0.00004 -0.00052 0.00079 0.00028 0.94982 D8 -1.09126 -0.00002 -0.00097 0.00050 -0.00047 -1.09173 D9 3.05534 0.00004 -0.00026 0.00115 0.00089 3.05623 D10 -1.09126 -0.00002 -0.00097 0.00050 -0.00047 -1.09173 D11 -3.13205 -0.00007 -0.00143 0.00021 -0.00123 -3.13328 D12 1.01454 -0.00001 -0.00072 0.00086 0.00014 1.01468 D13 3.05534 0.00004 -0.00026 0.00115 0.00089 3.05623 D14 1.01454 -0.00001 -0.00072 0.00086 0.00014 1.01468 D15 -1.12205 0.00004 -0.00001 0.00152 0.00150 -1.12054 D16 3.13807 0.00004 0.00046 0.00055 0.00101 3.13907 D17 -0.00511 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D18 -0.00163 0.00000 -0.00126 0.00110 -0.00016 -0.00179 D19 3.13838 -0.00007 -0.00180 -0.00009 -0.00188 3.13650 D20 -0.98261 -0.00003 0.00248 0.00008 0.00256 -0.98005 D21 2.16080 -0.00006 0.00083 0.00061 0.00144 2.16224 D22 1.11330 0.00003 0.00290 0.00103 0.00393 1.11723 D23 -2.02648 0.00000 0.00125 0.00156 0.00281 -2.02367 D24 -3.11487 0.00006 0.00335 0.00056 0.00392 -3.11095 D25 0.02854 0.00003 0.00170 0.00109 0.00280 0.03134 D26 3.13807 0.00004 0.00046 0.00055 0.00101 3.13907 D27 -0.00511 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D28 -0.00163 0.00000 -0.00126 0.00110 -0.00016 -0.00179 D29 3.13838 -0.00007 -0.00180 -0.00009 -0.00188 3.13650 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008514 0.001800 NO RMS Displacement 0.002300 0.001200 NO Predicted change in Energy=-1.345576D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731052 1.074752 -0.256730 2 1 0 1.210275 1.992348 0.074744 3 1 0 0.735089 1.078997 -1.341646 4 6 0 1.511910 -0.109015 0.256907 5 1 0 1.538526 -0.213409 1.328330 6 6 0 2.137609 -0.985267 -0.499179 7 1 0 2.681529 -1.809608 -0.078981 8 1 0 2.129960 -0.917060 -1.571578 9 6 0 -0.732429 1.073816 0.256718 10 1 0 -1.212829 1.990793 -0.074766 11 1 0 -0.736472 1.078068 1.341633 12 6 0 -1.511769 -0.110957 -0.256905 13 1 0 -1.538251 -0.215397 -1.328328 14 6 0 -2.136343 -0.988002 0.499190 15 1 0 -2.679206 -1.813045 0.079002 16 1 0 -2.128782 -0.919774 1.571589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086974 0.000000 3 H 1.084932 1.751049 0.000000 4 C 1.508266 2.130703 2.137801 0.000000 5 H 2.196313 2.558240 3.073206 1.076826 0.000000 6 C 2.506164 3.171045 2.634008 1.315668 2.072306 7 H 3.486472 4.079595 3.704995 2.091135 2.415540 8 H 2.766421 3.467111 2.445972 2.092434 3.042103 9 C 1.550937 2.156598 2.169886 2.536956 2.821797 10 H 2.156598 2.427712 2.496145 3.455923 3.794357 11 H 2.169886 2.496145 3.060307 2.764240 2.616048 12 C 2.536956 3.455923 2.764240 3.067024 3.439152 13 H 2.821797 3.794357 2.616048 3.439152 4.065021 14 C 3.612246 4.501388 3.988268 3.760462 3.846054 15 H 4.481288 5.441424 4.694630 4.527783 4.680696 16 H 3.936944 4.676569 4.547942 3.954789 3.742629 6 7 8 9 10 6 C 0.000000 7 H 1.073291 0.000000 8 H 1.074594 1.824477 0.000000 9 C 3.612246 4.481288 3.936944 0.000000 10 H 4.501388 5.441424 4.676569 1.086974 0.000000 11 H 3.988268 4.694630 4.547942 1.084932 1.751049 12 C 3.760462 4.527783 3.954789 1.508266 2.130703 13 H 3.846054 4.680696 3.742629 2.196313 2.558240 14 C 4.389011 4.921505 4.742833 2.506164 3.171045 15 H 4.921505 5.363063 5.162875 3.486472 4.079595 16 H 4.742833 5.162875 5.293051 2.766421 3.467111 11 12 13 14 15 11 H 0.000000 12 C 2.137801 0.000000 13 H 3.073206 1.076826 0.000000 14 C 2.634008 1.315668 2.072306 0.000000 15 H 3.704995 2.091135 2.415540 1.073291 0.000000 16 H 2.445972 2.092434 3.042103 1.074594 1.824477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128569 0.764736 1.074634 2 1 0 0.279665 1.181200 1.991922 3 1 0 -1.197000 0.953184 1.078883 4 6 0 0.510221 1.446145 -0.109635 5 1 0 1.570557 1.290135 -0.214053 6 6 0 -0.128569 2.190736 -0.986284 7 1 0 0.377897 2.654770 -1.810976 8 1 0 -1.186646 2.365580 -0.918067 9 6 0 0.128569 -0.764736 1.074634 10 1 0 -0.279665 -1.181200 1.991922 11 1 0 1.197000 -0.953184 1.078883 12 6 0 -0.510221 -1.446145 -0.109635 13 1 0 -1.570557 -1.290135 -0.214053 14 6 0 0.128569 -2.190736 -0.986284 15 1 0 -0.377897 -2.654770 -1.810976 16 1 0 1.186646 -2.365580 -0.918067 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429740 2.1870254 1.7840754 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7375819617 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\IRC1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000018 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691666994 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000047422 0.000021612 -0.000011051 2 1 -0.000014017 -0.000013066 0.000010002 3 1 -0.000002223 0.000001863 -0.000010937 4 6 0.000021424 -0.000030463 0.000009464 5 1 -0.000006394 0.000008948 0.000002269 6 6 -0.000026300 -0.000001787 -0.000005446 7 1 0.000004053 0.000010652 0.000000986 8 1 0.000009113 0.000002202 0.000002255 9 6 0.000047395 0.000021673 0.000011051 10 1 0.000014034 -0.000013048 -0.000010002 11 1 0.000002220 0.000001866 0.000010937 12 6 -0.000021385 -0.000030491 -0.000009464 13 1 0.000006382 0.000008956 -0.000002269 14 6 0.000026303 -0.000001754 0.000005446 15 1 -0.000004066 0.000010647 -0.000000987 16 1 -0.000009116 0.000002190 -0.000002255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047422 RMS 0.000015791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057471 RMS 0.000010081 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= -1.32D-06 DEPred=-1.35D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5072D-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 0.03545 0.04125 Eigenvalues --- 0.04667 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12633 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 0.31573 Eigenvalues --- 0.35190 0.35268 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37553 Eigenvalues --- 0.62983 0.65039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.67964285D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88868 0.14262 -0.00106 -0.07221 0.04196 Iteration 1 RMS(Cart)= 0.00082145 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 3.85D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R2 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R3 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R4 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R5 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R6 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R7 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R8 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R9 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R10 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R11 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R12 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R13 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R14 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R15 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 A1 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A2 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A3 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A4 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A5 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A6 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A7 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A8 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A9 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A10 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A11 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A12 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A13 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A14 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A15 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A16 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A17 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A18 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A19 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A20 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A21 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A22 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A23 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A24 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 D1 1.11723 -0.00001 0.00069 -0.00013 0.00056 1.11779 D2 -2.02367 -0.00001 0.00065 -0.00001 0.00065 -2.02302 D3 -3.11095 0.00000 0.00073 -0.00007 0.00066 -3.11029 D4 0.03134 0.00000 0.00070 0.00005 0.00075 0.03208 D5 -0.98005 0.00001 0.00079 -0.00003 0.00076 -0.97929 D6 2.16224 0.00001 0.00075 0.00009 0.00084 2.16308 D7 0.94982 0.00001 0.00032 0.00054 0.00087 0.95069 D8 -1.09173 0.00000 0.00036 0.00046 0.00082 -1.09091 D9 3.05623 0.00000 0.00030 0.00042 0.00072 3.05695 D10 -1.09173 0.00000 0.00036 0.00046 0.00082 -1.09091 D11 -3.13328 0.00000 0.00040 0.00037 0.00077 -3.13252 D12 1.01468 0.00000 0.00033 0.00034 0.00067 1.01535 D13 3.05623 0.00000 0.00030 0.00042 0.00072 3.05695 D14 1.01468 0.00000 0.00033 0.00034 0.00067 1.01535 D15 -1.12054 -0.00001 0.00027 0.00030 0.00057 -1.11997 D16 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 D17 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D18 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 D19 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D20 -0.98005 0.00001 0.00079 -0.00003 0.00076 -0.97929 D21 2.16224 0.00001 0.00075 0.00009 0.00084 2.16308 D22 1.11723 -0.00001 0.00069 -0.00013 0.00056 1.11779 D23 -2.02367 -0.00001 0.00065 -0.00001 0.00065 -2.02302 D24 -3.11095 0.00000 0.00073 -0.00007 0.00066 -3.11029 D25 0.03134 0.00000 0.00070 0.00005 0.00075 0.03208 D26 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 D27 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D28 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 D29 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002393 0.001800 NO RMS Displacement 0.000821 0.001200 YES Predicted change in Energy=-3.550110D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730999 1.074640 -0.256706 2 1 0 1.210244 1.992051 0.075194 3 1 0 0.735113 1.079277 -1.341635 4 6 0 1.511689 -0.109384 0.256662 5 1 0 1.537613 -0.214420 1.328041 6 6 0 2.138034 -0.985007 -0.499603 7 1 0 2.681992 -1.809396 -0.079568 8 1 0 2.131225 -0.916023 -1.571957 9 6 0 -0.732376 1.073705 0.256694 10 1 0 -1.212798 1.990496 -0.075217 11 1 0 -0.736497 1.078349 1.341623 12 6 0 -1.511548 -0.111325 -0.256661 13 1 0 -1.537336 -0.216407 -1.328038 14 6 0 -2.136769 -0.987743 0.499615 15 1 0 -2.679669 -1.812834 0.079589 16 1 0 -2.130048 -0.918737 1.571968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086957 0.000000 3 H 1.084947 1.751089 0.000000 4 C 1.508290 2.130687 2.137882 0.000000 5 H 2.196298 2.558380 3.073244 1.076828 0.000000 6 C 2.506171 3.170814 2.634098 1.315660 2.072341 7 H 3.486462 4.079338 3.705076 2.091101 2.415557 8 H 2.766452 3.466728 2.446098 2.092448 3.042139 9 C 1.550822 2.156403 2.169842 2.536834 2.821329 10 H 2.156403 2.427706 2.495695 3.455788 3.794146 11 H 2.169842 2.495695 3.060313 2.764451 2.615914 12 C 2.536834 3.455788 2.764451 3.066507 3.437919 13 H 2.821329 3.794146 2.615914 3.437919 4.063259 14 C 3.612414 4.501311 3.988794 3.760557 3.845179 15 H 4.481434 5.441378 4.695202 4.527757 4.679639 16 H 3.937409 4.676598 4.548659 3.955671 3.742632 6 7 8 9 10 6 C 0.000000 7 H 1.073284 0.000000 8 H 1.074592 1.824469 0.000000 9 C 3.612414 4.481434 3.937409 0.000000 10 H 4.501311 5.441378 4.676598 1.086957 0.000000 11 H 3.988794 4.695202 4.548659 1.084947 1.751089 12 C 3.760557 4.527757 3.955671 1.508290 2.130687 13 H 3.845179 4.679639 3.742632 2.196298 2.558380 14 C 4.390033 4.922502 4.744716 2.506171 3.170814 15 H 4.922502 5.364023 5.164937 3.486462 4.079338 16 H 4.744716 5.164937 5.295538 2.766452 3.466728 11 12 13 14 15 11 H 0.000000 12 C 2.137882 0.000000 13 H 3.073244 1.076828 0.000000 14 C 2.634098 1.315660 2.072341 0.000000 15 H 3.705076 2.091101 2.415557 1.073284 0.000000 16 H 2.446098 2.092448 3.042139 1.074592 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128362 0.764712 1.074571 2 1 0 0.280402 1.181023 1.991672 3 1 0 -1.196745 0.953509 1.079212 4 6 0 0.510307 1.445840 -0.109956 5 1 0 1.570442 1.288887 -0.215015 6 6 0 -0.128362 2.191260 -0.985977 7 1 0 0.378069 2.655231 -1.810717 8 1 0 -1.186207 2.367191 -0.916982 9 6 0 0.128362 -0.764712 1.074571 10 1 0 -0.280402 -1.181023 1.991672 11 1 0 1.196745 -0.953509 1.079212 12 6 0 -0.510307 -1.445840 -0.109956 13 1 0 -1.570442 -1.288887 -0.215015 14 6 0 0.128362 -2.191260 -0.985977 15 1 0 -0.378069 -2.655231 -1.810717 16 1 0 1.186207 -2.367191 -0.916982 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446575 2.1866103 1.7839109 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382890463 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\IRC1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000090 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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=0.47D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000009278 0.000004930 0.000002029 2 1 0.000004073 -0.000001320 0.000000557 3 1 0.000001422 -0.000001253 0.000002355 4 6 0.000014632 -0.000007091 -0.000002981 5 1 -0.000003533 0.000002594 -0.000001130 6 6 0.000005286 0.000006980 0.000000122 7 1 -0.000002849 -0.000003115 -0.000000020 8 1 -0.000002299 -0.000001719 0.000001497 9 6 0.000009271 0.000004942 -0.000002029 10 1 -0.000004071 -0.000001325 -0.000000557 11 1 -0.000001420 -0.000001255 -0.000002355 12 6 -0.000014623 -0.000007110 0.000002981 13 1 0.000003529 0.000002598 0.000001130 14 6 -0.000005295 0.000006973 -0.000000122 15 1 0.000002853 -0.000003112 0.000000020 16 1 0.000002301 -0.000001716 -0.000001497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014632 RMS 0.000004748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010277 RMS 0.000003236 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= -2.76D-08 DEPred=-3.55D-08 R= 7.77D-01 Trust test= 7.77D-01 RLast= 3.38D-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 0.03271 0.03733 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09391 Eigenvalues --- 0.12665 0.12760 0.15444 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20604 0.21963 Eigenvalues --- 0.22000 0.22802 0.28648 0.31563 0.32099 Eigenvalues --- 0.35190 0.35283 0.35410 0.35715 0.36315 Eigenvalues --- 0.36412 0.36610 0.36812 0.36876 0.37725 Eigenvalues --- 0.62983 0.65010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.61002964D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84586 0.15565 -0.00226 0.00474 -0.00398 Iteration 1 RMS(Cart)= 0.00009077 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.99D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R2 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R3 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R4 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R5 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R6 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R7 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R8 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R9 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R10 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R11 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R13 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A2 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A3 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A4 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A5 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A6 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A7 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A8 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A9 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A10 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A11 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A13 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A14 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A15 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A16 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A17 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A18 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A19 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A20 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A21 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A22 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A23 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 D1 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D2 -2.02302 0.00000 0.00009 -0.00002 0.00008 -2.02294 D3 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D4 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D5 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D6 2.16308 0.00000 0.00007 0.00001 0.00008 2.16316 D7 0.95069 0.00000 0.00003 -0.00001 0.00002 0.95071 D8 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D9 3.05695 0.00000 0.00006 -0.00006 0.00000 3.05695 D10 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D11 -3.13252 0.00000 0.00006 -0.00005 0.00001 -3.13251 D12 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D13 3.05695 0.00000 0.00006 -0.00006 0.00000 3.05695 D14 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D15 -1.11997 0.00000 0.00008 -0.00011 -0.00003 -1.11999 D16 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D17 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D18 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 D19 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D20 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D21 2.16308 0.00000 0.00007 0.00001 0.00008 2.16316 D22 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D23 -2.02302 0.00000 0.00009 -0.00002 0.00008 -2.02294 D24 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D25 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D26 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D27 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D28 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 D29 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.410671D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0849 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5083 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5508 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3157 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0733 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0746 -DE/DX = 0.0 ! ! R9 R(9,10) 1.087 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0849 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3157 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4615 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2943 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.389 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.9836 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.5498 -DE/DX = 0.0 ! ! A6 A(4,1,9) 112.0405 -DE/DX = 0.0 ! ! A7 A(1,4,5) 115.3201 -DE/DX = 0.0 ! ! A8 A(1,4,6) 124.9751 -DE/DX = 0.0 ! ! A9 A(5,4,6) 119.7048 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.8382 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.8623 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.2993 -DE/DX = 0.0 ! ! A13 A(1,9,10) 108.389 -DE/DX = 0.0 ! ! A14 A(1,9,11) 109.5498 -DE/DX = 0.0 ! ! A15 A(1,9,12) 112.0405 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4615 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.2943 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9836 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3201 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.9751 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7048 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8382 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8623 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2993 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 64.0448 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -115.9106 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -178.2065 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 1.8382 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -56.1091 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 123.9356 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 54.4705 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -62.5047 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 175.1506 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -62.5047 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -179.4799 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 58.1754 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) 175.1506 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 58.1754 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -64.1694 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 179.8392 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.3267 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.1143 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 179.7198 -DE/DX = 0.0 ! ! D20 D(1,9,12,13) -56.1091 -DE/DX = 0.0 ! ! D21 D(1,9,12,14) 123.9356 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 64.0448 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -115.9106 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -178.2065 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 1.8382 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.8392 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.3267 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.1143 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.7198 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730999 1.074640 -0.256706 2 1 0 1.210244 1.992051 0.075194 3 1 0 0.735113 1.079277 -1.341635 4 6 0 1.511689 -0.109384 0.256662 5 1 0 1.537613 -0.214420 1.328041 6 6 0 2.138034 -0.985007 -0.499603 7 1 0 2.681992 -1.809396 -0.079568 8 1 0 2.131225 -0.916023 -1.571957 9 6 0 -0.732376 1.073705 0.256694 10 1 0 -1.212798 1.990496 -0.075217 11 1 0 -0.736497 1.078349 1.341623 12 6 0 -1.511548 -0.111325 -0.256661 13 1 0 -1.537336 -0.216407 -1.328038 14 6 0 -2.136769 -0.987743 0.499615 15 1 0 -2.679669 -1.812834 0.079589 16 1 0 -2.130048 -0.918737 1.571968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086957 0.000000 3 H 1.084947 1.751089 0.000000 4 C 1.508290 2.130687 2.137882 0.000000 5 H 2.196298 2.558380 3.073244 1.076828 0.000000 6 C 2.506171 3.170814 2.634098 1.315660 2.072341 7 H 3.486462 4.079338 3.705076 2.091101 2.415557 8 H 2.766452 3.466728 2.446098 2.092448 3.042139 9 C 1.550822 2.156403 2.169842 2.536834 2.821329 10 H 2.156403 2.427706 2.495695 3.455788 3.794146 11 H 2.169842 2.495695 3.060313 2.764451 2.615914 12 C 2.536834 3.455788 2.764451 3.066507 3.437919 13 H 2.821329 3.794146 2.615914 3.437919 4.063259 14 C 3.612414 4.501311 3.988794 3.760557 3.845179 15 H 4.481434 5.441378 4.695202 4.527757 4.679639 16 H 3.937409 4.676598 4.548659 3.955671 3.742632 6 7 8 9 10 6 C 0.000000 7 H 1.073284 0.000000 8 H 1.074592 1.824469 0.000000 9 C 3.612414 4.481434 3.937409 0.000000 10 H 4.501311 5.441378 4.676598 1.086957 0.000000 11 H 3.988794 4.695202 4.548659 1.084947 1.751089 12 C 3.760557 4.527757 3.955671 1.508290 2.130687 13 H 3.845179 4.679639 3.742632 2.196298 2.558380 14 C 4.390033 4.922502 4.744716 2.506171 3.170814 15 H 4.922502 5.364023 5.164937 3.486462 4.079338 16 H 4.744716 5.164937 5.295538 2.766452 3.466728 11 12 13 14 15 11 H 0.000000 12 C 2.137882 0.000000 13 H 3.073244 1.076828 0.000000 14 C 2.634098 1.315660 2.072341 0.000000 15 H 3.705076 2.091101 2.415557 1.073284 0.000000 16 H 2.446098 2.092448 3.042139 1.074592 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128362 0.764712 1.074571 2 1 0 0.280402 1.181023 1.991672 3 1 0 -1.196745 0.953509 1.079212 4 6 0 0.510307 1.445840 -0.109956 5 1 0 1.570442 1.288887 -0.215015 6 6 0 -0.128362 2.191260 -0.985977 7 1 0 0.378069 2.655231 -1.810717 8 1 0 -1.186207 2.367191 -0.916982 9 6 0 0.128362 -0.764712 1.074571 10 1 0 -0.280402 -1.181023 1.991672 11 1 0 1.196745 -0.953509 1.079212 12 6 0 -0.510307 -1.445840 -0.109956 13 1 0 -1.570442 -1.288887 -0.215015 14 6 0 0.128362 -2.191260 -0.985977 15 1 0 -0.378069 -2.655231 -1.810717 16 1 0 1.186207 -2.367191 -0.916982 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446575 2.1866103 1.7839109 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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 5.458653 0.387702 0.391223 0.267077 -0.041260 -0.078349 2 H 0.387702 0.503809 -0.023223 -0.048813 -0.000154 0.000533 3 H 0.391223 -0.023223 0.501007 -0.050528 0.002267 0.001954 4 C 0.267077 -0.048813 -0.050528 5.266748 0.398152 0.549010 5 H -0.041260 -0.000154 0.002267 0.398152 0.461019 -0.040205 6 C -0.078349 0.000533 0.001954 0.549010 -0.040205 5.187656 7 H 0.002631 -0.000064 0.000056 -0.051146 -0.002165 0.396374 8 H -0.001964 0.000080 0.002358 -0.055068 0.002328 0.399978 9 C 0.248416 -0.045026 -0.041200 -0.090307 -0.000404 0.000848 10 H -0.045026 -0.001409 -0.001294 0.003923 -0.000024 -0.000049 11 H -0.041200 -0.001294 0.002908 -0.001258 0.001946 0.000080 12 C -0.090307 0.003923 -0.001258 0.001762 0.000186 0.000696 13 H -0.000404 -0.000024 0.001946 0.000186 0.000019 0.000060 14 C 0.000848 -0.000049 0.000080 0.000696 0.000060 -0.000064 15 H -0.000071 0.000001 0.000001 0.000006 0.000001 0.000004 16 H 0.000001 0.000000 0.000004 0.000027 0.000028 0.000000 7 8 9 10 11 12 1 C 0.002631 -0.001964 0.248416 -0.045026 -0.041200 -0.090307 2 H -0.000064 0.000080 -0.045026 -0.001409 -0.001294 0.003923 3 H 0.000056 0.002358 -0.041200 -0.001294 0.002908 -0.001258 4 C -0.051146 -0.055068 -0.090307 0.003923 -0.001258 0.001762 5 H -0.002165 0.002328 -0.000404 -0.000024 0.001946 0.000186 6 C 0.396374 0.399978 0.000848 -0.000049 0.000080 0.000696 7 H 0.467188 -0.021818 -0.000071 0.000001 0.000001 0.000006 8 H -0.021818 0.472004 0.000001 0.000000 0.000004 0.000027 9 C -0.000071 0.000001 5.458653 0.387702 0.391223 0.267077 10 H 0.000001 0.000000 0.387702 0.503809 -0.023223 -0.048813 11 H 0.000001 0.000004 0.391223 -0.023223 0.501007 -0.050528 12 C 0.000006 0.000027 0.267077 -0.048813 -0.050528 5.266748 13 H 0.000001 0.000028 -0.041260 -0.000154 0.002267 0.398152 14 C 0.000004 0.000000 -0.078349 0.000533 0.001954 0.549010 15 H 0.000000 0.000000 0.002631 -0.000064 0.000056 -0.051146 16 H 0.000000 0.000000 -0.001964 0.000080 0.002358 -0.055068 13 14 15 16 1 C -0.000404 0.000848 -0.000071 0.000001 2 H -0.000024 -0.000049 0.000001 0.000000 3 H 0.001946 0.000080 0.000001 0.000004 4 C 0.000186 0.000696 0.000006 0.000027 5 H 0.000019 0.000060 0.000001 0.000028 6 C 0.000060 -0.000064 0.000004 0.000000 7 H 0.000001 0.000004 0.000000 0.000000 8 H 0.000028 0.000000 0.000000 0.000000 9 C -0.041260 -0.078349 0.002631 -0.001964 10 H -0.000154 0.000533 -0.000064 0.000080 11 H 0.002267 0.001954 0.000056 0.002358 12 C 0.398152 0.549010 -0.051146 -0.055068 13 H 0.461019 -0.040205 -0.002165 0.002328 14 C -0.040205 5.187656 0.396374 0.399978 15 H -0.002165 0.396374 0.467188 -0.021818 16 H 0.002328 0.399978 -0.021818 0.472004 Mulliken charges: 1 1 C -0.457970 2 H 0.224008 3 H 0.213698 4 C -0.190465 5 H 0.218208 6 C -0.418525 7 H 0.209003 8 H 0.202042 9 C -0.457970 10 H 0.224008 11 H 0.213698 12 C -0.190465 13 H 0.218208 14 C -0.418525 15 H 0.209003 16 H 0.202042 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020263 4 C 0.027743 6 C -0.007480 9 C -0.020263 12 C 0.027743 14 C -0.007480 Electronic spatial extent (au): = 735.8180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4079 YY= -41.6939 ZZ= -38.3910 XY= -0.7724 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4230 YY= -2.8630 ZZ= 0.4399 XY= -0.7724 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8912 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1939 XYZ= -0.5207 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7679 YYYY= -710.6060 ZZZZ= -250.2974 XXXY= -11.0234 XXXZ= 0.0000 YYYX= -18.4561 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3869 XXZZ= -59.5114 YYZZ= -136.8242 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6524 N-N= 2.187382890463D+02 E-N=-9.757276581498D+02 KE= 2.312793205847D+02 Symmetry A KE= 1.166988398839D+02 Symmetry B KE= 1.145804807007D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RHF|3-21G|C6H10|JX1011|02-Dec-2013 |0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.730 9986888,1.0746402731,-0.2567064679|H,1.2102438974,1.9920510583,0.07519 41005|H,0.7351131289,1.0792770548,-1.3416354491|C,1.5116894821,-0.1093 835653,0.2566620056|H,1.5376126264,-0.2144196853,1.3280411703|C,2.1380 343016,-0.9850069984,-0.4996032943|H,2.6819920248,-1.8093962595,-0.079 5677851|H,2.1312249147,-0.916022523,-1.5719571815|C,-0.7323763295,1.07 37046819,0.2566943032|H,-1.2127979175,1.9904961564,-0.0752168237|H,-0. 7364967219,1.0783486727,1.3416232309|C,-1.5115477122,-0.1113254961,-0. 2566605331|H,-1.5373360959,-0.2164071162,-1.3280384883|C,-2.1367688472 ,-0.9877429235,0.4996148522|H,-2.6796686637,-1.8128340847,0.0795888381 |H,-2.1300479612,-0.9187374246,1.5719679451||Version=EM64W-G09RevD.01| State=1-A|HF=-231.691667|RMSD=4.735e-009|RMSF=4.748e-006|Dipole=-0.000 096,0.1497263,-0.0000009|Quadrupole=-2.2073142,0.3270811,1.8802331,-0. 0016248,0.1184465,0.0000849|PG=C02 [X(C6H10)]||@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 13:17:20 2013.