Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2296. 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 29-Nov-2013 ****************************************** %chk=H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1_OPT.chk Default route: MaxDisk=10GB ---------------------------------------- # opt=noeigen hf/3-21g geom=connectivity ---------------------------------------- 1/11=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; 1/11=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; 1/11=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; -------------- Chair IRC1 OPT -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.36066 -0.04918 0. H -0.26471 -0.08168 -1.07259 C -1.14905 1.11717 0.54017 H -0.67322 2.04533 0.23497 H -1.15373 1.09366 1.6248 C 0.18684 -0.9952 0.73259 H 0.10781 -1.0003 1.80462 H 0.73411 -1.80675 0.29221 C -3.39864 -0.04919 0.5558 H -3.49459 -0.08169 1.62838 C -2.61024 1.11717 0.01562 H -3.08609 2.04532 0.32083 H -2.60556 1.09366 -1.069 C -3.94613 -0.99521 -0.17679 H -3.8671 -1.00031 -1.24883 H -4.4934 -1.80676 0.26358 Add virtual bond connecting atoms C11 and C3 Dist= 2.93D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0774 estimate D2E/DX2 ! ! R2 R(1,3) 1.5079 estimate D2E/DX2 ! ! R3 R(1,6) 1.3158 estimate D2E/DX2 ! ! R4 R(3,4) 1.0868 estimate D2E/DX2 ! ! R5 R(3,5) 1.0849 estimate D2E/DX2 ! ! R6 R(3,11) 1.5525 estimate D2E/DX2 ! ! R7 R(6,7) 1.075 estimate D2E/DX2 ! ! R8 R(6,8) 1.0733 estimate D2E/DX2 ! ! R9 R(9,10) 1.0774 estimate D2E/DX2 ! ! R10 R(9,11) 1.5079 estimate D2E/DX2 ! ! R11 R(9,14) 1.3158 estimate D2E/DX2 ! ! R12 R(11,12) 1.0868 estimate D2E/DX2 ! ! R13 R(11,13) 1.0849 estimate D2E/DX2 ! ! R14 R(14,15) 1.075 estimate D2E/DX2 ! ! R15 R(14,16) 1.0733 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.2484 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.7052 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.0449 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.3343 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.0987 estimate D2E/DX2 ! ! A6 A(1,3,11) 111.781 estimate D2E/DX2 ! ! A7 A(4,3,5) 107.5275 estimate D2E/DX2 ! ! A8 A(4,3,11) 108.4945 estimate D2E/DX2 ! ! A9 A(5,3,11) 109.4957 estimate D2E/DX2 ! ! A10 A(1,6,7) 121.8742 estimate D2E/DX2 ! ! A11 A(1,6,8) 121.8254 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.3 estimate D2E/DX2 ! ! A13 A(10,9,11) 115.2484 estimate D2E/DX2 ! ! A14 A(10,9,14) 119.7052 estimate D2E/DX2 ! ! A15 A(11,9,14) 125.0449 estimate D2E/DX2 ! ! A16 A(3,11,9) 111.781 estimate D2E/DX2 ! ! A17 A(3,11,12) 108.4945 estimate D2E/DX2 ! ! A18 A(3,11,13) 109.4957 estimate D2E/DX2 ! ! A19 A(9,11,12) 109.3343 estimate D2E/DX2 ! ! A20 A(9,11,13) 110.0987 estimate D2E/DX2 ! ! A21 A(12,11,13) 107.5275 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.8742 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.8254 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -59.4315 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -177.3523 estimate D2E/DX2 ! ! D3 D(2,1,3,11) 60.7154 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 121.0183 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 3.0974 estimate D2E/DX2 ! ! D6 D(6,1,3,11) -118.8348 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -179.6329 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 0.1322 estimate D2E/DX2 ! ! D9 D(3,1,6,7) -0.1013 estimate D2E/DX2 ! ! D10 D(3,1,6,8) 179.6639 estimate D2E/DX2 ! ! D11 D(1,3,11,9) 67.1908 estimate D2E/DX2 ! ! D12 D(1,3,11,12) -172.1717 estimate D2E/DX2 ! ! D13 D(1,3,11,13) -55.0875 estimate D2E/DX2 ! ! D14 D(4,3,11,9) -172.1717 estimate D2E/DX2 ! ! D15 D(4,3,11,12) -51.5341 estimate D2E/DX2 ! ! D16 D(4,3,11,13) 65.5501 estimate D2E/DX2 ! ! D17 D(5,3,11,9) -55.0875 estimate D2E/DX2 ! ! D18 D(5,3,11,12) 65.5501 estimate D2E/DX2 ! ! D19 D(5,3,11,13) -177.3657 estimate D2E/DX2 ! ! D20 D(10,9,11,3) 60.7154 estimate D2E/DX2 ! ! D21 D(10,9,11,12) -59.4315 estimate D2E/DX2 ! ! D22 D(10,9,11,13) -177.3523 estimate D2E/DX2 ! ! D23 D(14,9,11,3) -118.8348 estimate D2E/DX2 ! ! D24 D(14,9,11,12) 121.0183 estimate D2E/DX2 ! ! D25 D(14,9,11,13) 3.0974 estimate D2E/DX2 ! ! D26 D(10,9,14,15) -179.6329 estimate D2E/DX2 ! ! D27 D(10,9,14,16) 0.1322 estimate D2E/DX2 ! ! D28 D(11,9,14,15) -0.1013 estimate D2E/DX2 ! ! D29 D(11,9,14,16) 179.6639 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 -0.360656 -0.049180 0.000000 2 1 0 -0.264708 -0.081683 -1.072587 3 6 0 -1.149054 1.117172 0.540174 4 1 0 -0.673216 2.045328 0.234971 5 1 0 -1.153734 1.093664 1.624797 6 6 0 0.186843 -0.995205 0.732587 7 1 0 0.107809 -1.000304 1.804624 8 1 0 0.734115 -1.806752 0.292214 9 6 0 -3.398638 -0.049186 0.555796 10 1 0 -3.494586 -0.081689 1.628383 11 6 0 -2.610244 1.117169 0.015622 12 1 0 -3.086086 2.045323 0.320825 13 1 0 -2.605565 1.093661 -1.069000 14 6 0 -3.946134 -0.995212 -0.176791 15 1 0 -3.867099 -1.000311 -1.248828 16 1 0 -4.493403 -1.806762 0.263582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507892 2.195523 0.000000 4 H 2.130697 2.529973 1.086759 0.000000 5 H 2.138932 3.073709 1.084887 1.751621 0.000000 6 C 1.315827 2.072938 2.506746 3.198775 2.637528 7 H 2.093027 3.043185 2.768075 3.514211 2.451230 8 H 2.091165 2.415821 3.486709 4.101509 3.708391 9 C 3.088405 3.531884 2.534021 3.452223 2.736506 10 H 3.531884 4.210386 2.850085 3.798148 2.619362 11 C 2.534021 2.850085 1.552493 2.159090 2.170581 12 H 3.452223 3.798148 2.159090 2.414397 2.517932 13 H 2.736506 2.619362 2.170581 2.517932 3.060124 14 C 3.712396 3.897420 3.577689 4.486248 3.925127 15 H 3.841792 3.721849 3.882272 4.656014 4.472673 16 H 4.498685 4.758477 4.450906 5.425241 4.628041 6 7 8 9 10 6 C 0.000000 7 H 1.074958 0.000000 8 H 1.073334 1.824830 0.000000 9 C 3.712396 3.841792 4.498685 0.000000 10 H 3.897420 3.721849 4.758477 1.077360 0.000000 11 C 3.577689 3.882272 4.450906 1.507892 2.195523 12 H 4.486248 4.656014 5.425241 2.130697 2.529973 13 H 3.925127 4.472673 4.628041 2.138932 3.073709 14 C 4.231840 4.512259 4.773185 1.315827 2.072938 15 H 4.512259 5.012331 4.918976 2.093027 3.043185 16 H 4.773185 4.918976 5.227596 2.091165 2.415821 11 12 13 14 15 11 C 0.000000 12 H 1.086759 0.000000 13 H 1.084887 1.751621 0.000000 14 C 2.506746 3.198775 2.637528 0.000000 15 H 2.768075 3.514211 2.451230 1.074958 0.000000 16 H 3.486709 4.101509 3.708391 1.073334 1.824830 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 -0.491610 1.463858 -0.079049 2 1 0 -1.566920 1.405916 -0.111552 3 6 0 0.155442 0.760524 1.087305 4 1 0 -0.214480 1.187992 2.015460 5 1 0 1.229653 0.910518 1.063797 6 6 0 0.155442 2.110203 -1.025074 7 1 0 1.227796 2.184807 -1.030173 8 1 0 -0.358453 2.589102 -1.836623 9 6 0 0.491610 -1.463858 -0.079049 10 1 0 1.566920 -1.405916 -0.111552 11 6 0 -0.155442 -0.760524 1.087305 12 1 0 0.214480 -1.187992 2.015460 13 1 0 -1.229653 -0.910518 1.063797 14 6 0 -0.155442 -2.110203 -1.025074 15 1 0 -1.227796 -2.184807 -1.030173 16 1 0 0.358453 -2.589102 -1.836623 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5326743 2.2748237 1.8233867 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 219.2354992363 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) = -231.691578822 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 -0.51982 -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 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89771 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 -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267896 0.398272 0.268844 -0.048455 -0.049950 0.548312 2 H 0.398272 0.462423 -0.041344 -0.000441 0.002264 -0.040426 3 C 0.268844 -0.041344 5.459646 0.387635 0.391173 -0.078620 4 H -0.048455 -0.000441 0.387635 0.504488 -0.023300 0.000915 5 H -0.049950 0.002264 0.391173 -0.023300 0.500305 0.001887 6 C 0.548312 -0.040426 -0.078620 0.000915 0.001887 5.185862 7 H -0.054759 0.002328 -0.002003 0.000067 0.002350 0.399826 8 H -0.051179 -0.002170 0.002621 -0.000063 0.000054 0.396277 9 C 0.001074 0.000144 -0.091708 0.003914 -0.001501 0.000818 10 H 0.000144 0.000013 -0.000211 -0.000032 0.001932 0.000025 11 C -0.091708 -0.000211 0.246645 -0.044728 -0.041275 0.000742 12 H 0.003914 -0.000032 -0.044728 -0.001539 -0.000989 -0.000048 13 H -0.001501 0.001932 -0.041275 -0.000989 0.002894 0.000118 14 C 0.000818 0.000025 0.000742 -0.000048 0.000118 -0.000011 15 H 0.000060 0.000032 -0.000006 0.000000 0.000006 0.000002 16 H 0.000007 0.000000 -0.000071 0.000001 0.000000 0.000009 7 8 9 10 11 12 1 C -0.054759 -0.051179 0.001074 0.000144 -0.091708 0.003914 2 H 0.002328 -0.002170 0.000144 0.000013 -0.000211 -0.000032 3 C -0.002003 0.002621 -0.091708 -0.000211 0.246645 -0.044728 4 H 0.000067 -0.000063 0.003914 -0.000032 -0.044728 -0.001539 5 H 0.002350 0.000054 -0.001501 0.001932 -0.041275 -0.000989 6 C 0.399826 0.396277 0.000818 0.000025 0.000742 -0.000048 7 H 0.471516 -0.021811 0.000060 0.000032 -0.000006 0.000000 8 H -0.021811 0.467699 0.000007 0.000000 -0.000071 0.000001 9 C 0.000060 0.000007 5.267896 0.398272 0.268844 -0.048455 10 H 0.000032 0.000000 0.398272 0.462423 -0.041344 -0.000441 11 C -0.000006 -0.000071 0.268844 -0.041344 5.459646 0.387635 12 H 0.000000 0.000001 -0.048455 -0.000441 0.387635 0.504488 13 H 0.000006 0.000000 -0.049950 0.002264 0.391173 -0.023300 14 C 0.000002 0.000009 0.548312 -0.040426 -0.078620 0.000915 15 H 0.000000 0.000000 -0.054759 0.002328 -0.002003 0.000067 16 H 0.000000 0.000000 -0.051179 -0.002170 0.002621 -0.000063 13 14 15 16 1 C -0.001501 0.000818 0.000060 0.000007 2 H 0.001932 0.000025 0.000032 0.000000 3 C -0.041275 0.000742 -0.000006 -0.000071 4 H -0.000989 -0.000048 0.000000 0.000001 5 H 0.002894 0.000118 0.000006 0.000000 6 C 0.000118 -0.000011 0.000002 0.000009 7 H 0.000006 0.000002 0.000000 0.000000 8 H 0.000000 0.000009 0.000000 0.000000 9 C -0.049950 0.548312 -0.054759 -0.051179 10 H 0.002264 -0.040426 0.002328 -0.002170 11 C 0.391173 -0.078620 -0.002003 0.002621 12 H -0.023300 0.000915 0.000067 -0.000063 13 H 0.500305 0.001887 0.002350 0.000054 14 C 0.001887 5.185862 0.399826 0.396277 15 H 0.002350 0.399826 0.471516 -0.021811 16 H 0.000054 0.396277 -0.021811 0.467699 Mulliken charges: 1 1 C -0.191790 2 H 0.217192 3 C -0.457340 4 H 0.222575 5 H 0.214034 6 C -0.415688 7 H 0.202393 8 H 0.208625 9 C -0.191790 10 H 0.217192 11 C -0.457340 12 H 0.222575 13 H 0.214034 14 C -0.415688 15 H 0.202393 16 H 0.208625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025402 3 C -0.020731 6 C -0.004671 9 C 0.025402 11 C -0.020731 14 C -0.004671 Electronic spatial extent (au): = 723.6998 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= -36.2692 YY= -41.9995 ZZ= -38.1960 XY= 0.2297 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5523 YY= -3.1779 ZZ= 0.6256 XY= 0.2297 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8839 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9472 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7105 XYZ= 0.0224 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.8628 YYYY= -688.2704 ZZZZ= -258.8014 XXXY= 7.9274 XXXZ= 0.0000 YYYX= 10.0305 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.6907 XXZZ= -61.1628 YYZZ= -133.5860 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.3564 N-N= 2.192354992363D+02 E-N=-9.767322853501D+02 KE= 2.312753272771D+02 Symmetry A KE= 1.166859176735D+02 Symmetry B KE= 1.145894096035D+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 0.000154661 -0.000370316 0.000099144 2 1 -0.000028258 -0.000063965 0.000328675 3 6 0.000016919 0.000000189 -0.000031400 4 1 -0.000015126 -0.000029925 -0.000000420 5 1 0.000009128 0.000001691 -0.000039900 6 6 0.000027626 0.000378149 0.000027432 7 1 0.000039604 0.000076260 -0.000340096 8 1 0.000012387 0.000007916 0.000029089 9 6 -0.000154660 -0.000370316 -0.000099144 10 1 0.000028258 -0.000063965 -0.000328675 11 6 -0.000016919 0.000000189 0.000031400 12 1 0.000015126 -0.000029925 0.000000420 13 1 -0.000009128 0.000001691 0.000039900 14 6 -0.000027627 0.000378149 -0.000027432 15 1 -0.000039605 0.000076259 0.000340096 16 1 -0.000012387 0.000007916 -0.000029089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378149 RMS 0.000152274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772508 RMS 0.000213827 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=-5.23108928D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02650907 RMS(Int)= 0.00022598 Iteration 2 RMS(Cart)= 0.00033094 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 ClnCor: largest displacement from symmetrization is 4.52D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R2 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R3 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R4 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R5 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R6 2.93379 0.00023 0.00000 0.00083 0.00083 2.93462 R7 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R8 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R9 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R10 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R11 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R12 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R13 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R14 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R15 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 A1 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A2 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A3 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A4 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A5 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A6 1.95095 0.00077 0.00000 0.00386 0.00385 1.95480 A7 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A8 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A9 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A10 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A11 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A12 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A13 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A14 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A15 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A16 1.95095 0.00077 0.00000 0.00386 0.00385 1.95480 A17 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A18 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A19 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A20 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A21 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A22 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A23 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A24 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 D1 -1.03728 -0.00011 0.00000 -0.01637 -0.01637 -1.05364 D2 -3.09538 0.00005 0.00000 -0.01451 -0.01451 -3.10989 D3 1.05968 -0.00016 0.00000 -0.01757 -0.01757 1.04211 D4 2.11217 -0.00022 0.00000 -0.02267 -0.02267 2.08950 D5 0.05406 -0.00006 0.00000 -0.02081 -0.02082 0.03324 D6 -2.07406 -0.00027 0.00000 -0.02387 -0.02387 -2.09793 D7 -3.13519 -0.00010 0.00000 -0.00469 -0.00469 -3.13987 D8 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D9 -0.00177 0.00001 0.00000 0.00188 0.00188 0.00011 D10 3.13573 0.00007 0.00000 0.00372 0.00372 3.13945 D11 1.17270 -0.00001 0.00000 -0.01510 -0.01509 1.15761 D12 -3.00496 0.00003 0.00000 -0.01554 -0.01554 -3.02050 D13 -0.96146 -0.00009 0.00000 -0.01730 -0.01730 -0.97876 D14 -3.00496 0.00003 0.00000 -0.01554 -0.01554 -3.02050 D15 -0.89944 0.00006 0.00000 -0.01598 -0.01598 -0.91542 D16 1.14406 -0.00006 0.00000 -0.01774 -0.01775 1.12632 D17 -0.96146 -0.00009 0.00000 -0.01730 -0.01730 -0.97876 D18 1.14406 -0.00006 0.00000 -0.01774 -0.01775 1.12632 D19 -3.09562 -0.00018 0.00000 -0.01951 -0.01951 -3.11513 D20 1.05968 -0.00016 0.00000 -0.01757 -0.01757 1.04211 D21 -1.03728 -0.00011 0.00000 -0.01637 -0.01637 -1.05364 D22 -3.09538 0.00005 0.00000 -0.01451 -0.01451 -3.10989 D23 -2.07406 -0.00027 0.00000 -0.02387 -0.02387 -2.09793 D24 2.11217 -0.00022 0.00000 -0.02267 -0.02267 2.08950 D25 0.05406 -0.00006 0.00000 -0.02081 -0.02082 0.03324 D26 -3.13519 -0.00010 0.00000 -0.00469 -0.00469 -3.13987 D27 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D28 -0.00177 0.00001 0.00000 0.00188 0.00188 0.00011 D29 3.13573 0.00007 0.00000 0.00372 0.00372 3.13945 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082543 0.001800 NO RMS Displacement 0.026447 0.001200 NO Predicted change in Energy=-2.635223D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.359760 -0.059368 0.005455 2 1 0 -0.279714 -0.110372 -1.067237 3 6 0 -1.147843 1.111028 0.537438 4 1 0 -0.672922 2.036268 0.222286 5 1 0 -1.147631 1.097501 1.622181 6 6 0 0.210768 -0.984728 0.746128 7 1 0 0.151488 -0.968475 1.818832 8 1 0 0.759483 -1.798815 0.312327 9 6 0 -3.399534 -0.059374 0.550342 10 1 0 -3.479580 -0.110378 1.623033 11 6 0 -2.611455 1.111026 0.018358 12 1 0 -3.086379 2.036264 0.333510 13 1 0 -2.611667 1.097499 -1.066385 14 6 0 -3.970059 -0.984735 -0.190332 15 1 0 -3.910779 -0.968483 -1.263036 16 1 0 -4.518771 -1.798824 0.243469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076882 0.000000 3 C 1.507949 2.195553 0.000000 4 H 2.129971 2.534866 1.086710 0.000000 5 H 2.138433 3.073306 1.084827 1.751096 0.000000 6 C 1.315443 2.072044 2.506306 3.190883 2.635981 7 H 2.091934 3.041656 2.766689 3.501013 2.448396 8 H 2.091064 2.415361 3.486511 4.094845 3.706946 9 C 3.088224 3.514603 2.537739 3.454525 2.749230 10 H 3.514603 4.180514 2.847340 3.800988 2.626206 11 C 2.537739 2.847340 1.552934 2.157676 2.171454 12 H 3.454525 3.800988 2.157676 2.416018 2.510118 13 H 2.749230 2.626206 2.171454 2.510118 3.061338 14 C 3.732143 3.892572 3.589816 4.490860 3.948039 15 H 3.878826 3.736218 3.898703 4.660303 4.497528 16 H 4.514391 4.747465 4.462826 5.431292 4.653400 6 7 8 9 10 6 C 0.000000 7 H 1.074463 0.000000 8 H 1.073317 1.824467 0.000000 9 C 3.732143 3.878826 4.514391 0.000000 10 H 3.892572 3.736218 4.747465 1.076882 0.000000 11 C 3.589816 3.898703 4.462826 1.507949 2.195553 12 H 4.490860 4.660303 5.431292 2.129971 2.534866 13 H 3.948039 4.497528 4.653400 2.138433 3.073306 14 C 4.284422 4.585211 4.825346 1.315443 2.072044 15 H 4.585211 5.099012 4.998257 2.091934 3.041656 16 H 4.825346 4.998257 5.278704 2.091064 2.415361 11 12 13 14 15 11 C 0.000000 12 H 1.086710 0.000000 13 H 1.084827 1.751096 0.000000 14 C 2.506306 3.190883 2.635981 0.000000 15 H 2.766689 3.501013 2.448396 1.074463 0.000000 16 H 3.486511 4.094845 3.706946 1.073317 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 -0.263730 1.521423 -0.087964 2 1 0 -1.335945 1.607615 -0.138968 3 6 0 0.263730 0.730306 1.082434 4 1 0 -0.048696 1.207027 2.007673 5 1 0 1.348456 0.724303 1.068907 6 6 0 0.480201 2.087696 -1.013325 7 1 0 1.552548 2.022270 -0.997072 8 1 0 0.049551 2.638887 -1.827413 9 6 0 0.263730 -1.521423 -0.087964 10 1 0 1.335945 -1.607615 -0.138968 11 6 0 -0.263730 -0.730306 1.082434 12 1 0 0.048696 -1.207027 2.007673 13 1 0 -1.348456 -0.724303 1.068907 14 6 0 -0.480201 -2.087696 -1.013325 15 1 0 -1.552548 -2.022270 -0.997072 16 1 0 -0.049551 -2.638887 -1.827413 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5983064 2.2417074 1.8083416 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 219.0090239135 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997169 0.000000 0.000000 0.075195 Ang= 8.62 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) = -231.691618481 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 -0.000057865 0.000115091 -0.000127466 2 1 -0.000208887 -0.000138988 -0.000027446 3 6 -0.000301693 -0.000002155 -0.000120557 4 1 0.000057815 0.000066716 0.000017013 5 1 -0.000114844 -0.000047524 0.000024289 6 6 0.000224746 0.000047183 0.000103742 7 1 -0.000064682 -0.000068266 0.000060683 8 1 0.000017727 0.000027942 0.000005479 9 6 0.000057864 0.000115092 0.000127466 10 1 0.000208887 -0.000138988 0.000027446 11 6 0.000301693 -0.000002154 0.000120557 12 1 -0.000057816 0.000066716 -0.000017013 13 1 0.000114844 -0.000047523 -0.000024289 14 6 -0.000224746 0.000047182 -0.000103742 15 1 0.000064682 -0.000068266 -0.000060683 16 1 -0.000017727 0.000027942 -0.000005479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301693 RMS 0.000112431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443412 RMS 0.000085290 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.97D-05 DEPred=-2.64D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 5.0454D-01 2.5688D-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 0.23477 0.29578 0.31563 0.31627 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36420 0.36610 0.36811 0.36812 0.38608 Eigenvalues --- 0.62983 0.65776 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.82028593D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04758 -1.04758 Iteration 1 RMS(Cart)= 0.05563063 RMS(Int)= 0.00120852 Iteration 2 RMS(Cart)= 0.00165788 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 ClnCor: largest displacement from symmetrization is 1.78D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R2 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R3 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R4 2.05358 0.00008 -0.00010 0.00046 0.00037 2.05395 R5 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R6 2.93462 -0.00044 0.00087 -0.00345 -0.00258 2.93204 R7 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R8 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R9 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R10 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R11 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R12 2.05358 0.00008 -0.00010 0.00046 0.00037 2.05395 R13 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R14 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R15 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 A1 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A2 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A3 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A4 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A5 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A6 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A7 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A8 1.89120 -0.00005 -0.00249 -0.00015 -0.00264 1.88856 A9 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A10 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A11 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A12 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A13 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A14 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A15 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A16 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A17 1.89120 -0.00005 -0.00249 -0.00015 -0.00264 1.88856 A18 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A19 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A20 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A21 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A22 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A23 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A24 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 D1 -1.05364 -0.00009 -0.01714 -0.02975 -0.04689 -1.10053 D2 -3.10989 -0.00013 -0.01520 -0.03100 -0.04620 3.12709 D3 1.04211 -0.00011 -0.01840 -0.02941 -0.04781 0.99431 D4 2.08950 -0.00008 -0.02375 -0.02648 -0.05023 2.03927 D5 0.03324 -0.00011 -0.02181 -0.02773 -0.04954 -0.01630 D6 -2.09793 -0.00009 -0.02501 -0.02614 -0.05115 -2.14908 D7 -3.13987 0.00009 -0.00491 0.00685 0.00194 -3.13793 D8 -0.00053 0.00004 -0.00298 0.00330 0.00032 -0.00021 D9 0.00011 0.00007 0.00197 0.00345 0.00542 0.00553 D10 3.13945 0.00002 0.00390 -0.00011 0.00379 -3.13994 D11 1.15761 -0.00006 -0.01581 -0.02525 -0.04106 1.11655 D12 -3.02050 -0.00003 -0.01628 -0.02412 -0.04040 -3.06090 D13 -0.97876 -0.00004 -0.01813 -0.02390 -0.04203 -1.02079 D14 -3.02050 -0.00003 -0.01628 -0.02412 -0.04040 -3.06090 D15 -0.91542 0.00000 -0.01674 -0.02299 -0.03974 -0.95515 D16 1.12632 -0.00001 -0.01859 -0.02277 -0.04136 1.08495 D17 -0.97876 -0.00004 -0.01813 -0.02390 -0.04203 -1.02079 D18 1.12632 -0.00001 -0.01859 -0.02277 -0.04136 1.08495 D19 -3.11513 -0.00002 -0.02044 -0.02255 -0.04299 3.12506 D20 1.04211 -0.00011 -0.01840 -0.02941 -0.04781 0.99431 D21 -1.05364 -0.00009 -0.01714 -0.02975 -0.04689 -1.10053 D22 -3.10989 -0.00013 -0.01520 -0.03100 -0.04620 3.12709 D23 -2.09793 -0.00009 -0.02501 -0.02614 -0.05115 -2.14908 D24 2.08950 -0.00008 -0.02375 -0.02648 -0.05023 2.03927 D25 0.03324 -0.00011 -0.02181 -0.02773 -0.04954 -0.01630 D26 -3.13987 0.00009 -0.00491 0.00685 0.00194 -3.13793 D27 -0.00053 0.00004 -0.00298 0.00330 0.00032 -0.00021 D28 0.00011 0.00007 0.00197 0.00345 0.00542 0.00553 D29 3.13945 0.00002 0.00390 -0.00011 0.00379 -3.13994 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.158908 0.001800 NO RMS Displacement 0.055357 0.001200 NO Predicted change in Energy=-3.710360D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.366212 -0.081340 0.018461 2 1 0 -0.331324 -0.180950 -1.052871 3 6 0 -1.146406 1.102715 0.531270 4 1 0 -0.670438 2.019682 0.193645 5 1 0 -1.137464 1.111166 1.616051 6 6 0 0.250805 -0.962543 0.775451 7 1 0 0.235579 -0.898033 1.847620 8 1 0 0.794328 -1.787659 0.356341 9 6 0 -3.393082 -0.081346 0.537336 10 1 0 -3.427969 -0.180955 1.608667 11 6 0 -2.612892 1.102713 0.024526 12 1 0 -3.088863 2.019678 0.362151 13 1 0 -2.621834 1.111163 -1.060255 14 6 0 -4.010095 -0.962550 -0.219655 15 1 0 -3.994870 -0.898041 -1.291823 16 1 0 -4.553615 -1.787668 0.199455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076518 0.000000 3 C 1.507867 2.195827 0.000000 4 H 2.130150 2.551780 1.086905 0.000000 5 H 2.137568 3.072876 1.084851 1.751215 0.000000 6 C 1.315394 2.071840 2.505417 3.175036 2.633280 7 H 2.091641 3.041123 2.765077 3.474127 2.444535 8 H 2.091061 2.415467 3.485873 4.082628 3.704305 9 C 3.071021 3.451527 2.539604 3.456187 2.770113 10 H 3.451527 4.083258 2.830923 3.801193 2.629838 11 C 2.539604 2.830923 1.551570 2.154660 2.170233 12 H 3.456187 3.801193 2.154660 2.424288 2.491108 13 H 2.770113 2.629838 2.170233 2.491108 3.060388 14 C 3.756477 3.852078 3.609699 4.496425 3.990254 15 H 3.943476 3.740706 3.929432 4.666001 4.545043 16 H 4.525336 4.688028 4.480345 5.438291 4.698944 6 7 8 9 10 6 C 0.000000 7 H 1.074215 0.000000 8 H 1.073260 1.824156 0.000000 9 C 3.756477 3.943476 4.525336 0.000000 10 H 3.852078 3.740706 4.688028 1.076518 0.000000 11 C 3.609699 3.929432 4.480345 1.507867 2.195827 12 H 4.496425 4.666001 5.438291 2.130150 2.551780 13 H 3.990254 4.545043 4.698944 2.137568 3.072876 14 C 4.375558 4.722662 4.908671 1.315394 2.071840 15 H 4.722662 5.268092 5.142400 2.091641 3.041123 16 H 4.908671 5.142400 5.350244 2.091061 2.415467 11 12 13 14 15 11 C 0.000000 12 H 1.086905 0.000000 13 H 1.084851 1.751215 0.000000 14 C 2.505417 3.175036 2.633280 0.000000 15 H 2.765077 3.474127 2.444535 1.074215 0.000000 16 H 3.485873 4.082628 3.704305 1.073260 1.824156 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 -0.255351 1.514130 -0.108175 2 1 0 -1.326584 1.551910 -0.207785 3 6 0 0.255351 0.732556 1.075882 4 1 0 -0.080988 1.209435 1.992848 5 1 0 1.340152 0.738570 1.084332 6 6 0 0.503303 2.129099 -0.989379 7 1 0 1.575426 2.110979 -0.924869 8 1 0 0.085661 2.673750 -1.814496 9 6 0 0.255351 -1.514130 -0.108175 10 1 0 1.326584 -1.551910 -0.207785 11 6 0 -0.255351 -0.732556 1.075882 12 1 0 0.080988 -1.209435 1.992848 13 1 0 -1.340152 -0.738570 1.084332 14 6 0 -0.503303 -2.129099 -0.989379 15 1 0 -1.575426 -2.110979 -0.924869 16 1 0 -0.085661 -2.673750 -1.814496 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224526 2.1935161 1.7868428 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 218.7655133053 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000541 Ang= 0.06 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) = -231.691658997 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 -0.000169510 0.000181299 -0.000191124 2 1 -0.000112542 -0.000087470 -0.000238632 3 6 -0.000289179 0.000158242 0.000044238 4 1 0.000168706 0.000021263 0.000145383 5 1 -0.000027171 -0.000038817 0.000059864 6 6 0.000082364 -0.000240537 0.000003173 7 1 0.000015643 -0.000020985 0.000289434 8 1 0.000050448 0.000027003 -0.000027493 9 6 0.000169509 0.000181300 0.000191124 10 1 0.000112543 -0.000087470 0.000238632 11 6 0.000289179 0.000158243 -0.000044238 12 1 -0.000168706 0.000021263 -0.000145383 13 1 0.000027171 -0.000038817 -0.000059864 14 6 -0.000082363 -0.000240537 -0.000003173 15 1 -0.000015643 -0.000020985 -0.000289434 16 1 -0.000050448 0.000027003 0.000027493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289434 RMS 0.000143619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546705 RMS 0.000156964 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= 2.10D-01 DXNew= 5.0454D-01 6.2862D-01 Trust test= 1.09D+00 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01865 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04110 Eigenvalues --- 0.04284 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 0.24962 0.29948 0.31563 0.31642 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36430 0.36610 0.36812 0.36813 0.40101 Eigenvalues --- 0.62983 0.67090 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.00226449D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14492 -0.37619 0.23127 Iteration 1 RMS(Cart)= 0.00839577 RMS(Int)= 0.00001874 Iteration 2 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 ClnCor: largest displacement from symmetrization is 3.23D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R2 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R3 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R4 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R5 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R6 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R7 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R8 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R9 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R10 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R11 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R12 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R13 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R14 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R15 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 A1 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A2 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A3 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A4 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A5 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A6 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A7 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A8 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A9 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A10 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A11 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A12 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A13 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A14 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A15 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A16 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A17 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A18 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A19 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A20 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A21 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A22 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A23 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A24 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 D1 -1.10053 -0.00008 -0.00301 -0.00975 -0.01277 -1.11330 D2 3.12709 -0.00009 -0.00334 -0.00888 -0.01222 3.11487 D3 0.99431 0.00001 -0.00287 -0.00883 -0.01170 0.98261 D4 2.03927 -0.00004 -0.00204 -0.01075 -0.01279 2.02648 D5 -0.01630 -0.00005 -0.00237 -0.00988 -0.01224 -0.02854 D6 -2.14908 0.00004 -0.00189 -0.00983 -0.01172 -2.16080 D7 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 D8 -0.00021 0.00007 0.00070 0.00115 0.00185 0.00163 D9 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00510 D10 -3.13994 0.00003 -0.00031 0.00219 0.00187 -3.13807 D11 1.11655 0.00001 -0.00246 0.00796 0.00550 1.12205 D12 -3.06090 -0.00003 -0.00226 0.00782 0.00556 -3.05534 D13 -1.02079 0.00007 -0.00209 0.00834 0.00625 -1.01454 D14 -3.06090 -0.00003 -0.00226 0.00782 0.00556 -3.05534 D15 -0.95515 -0.00007 -0.00206 0.00768 0.00561 -0.94954 D16 1.08495 0.00003 -0.00189 0.00819 0.00630 1.09126 D17 -1.02079 0.00007 -0.00209 0.00834 0.00625 -1.01454 D18 1.08495 0.00003 -0.00189 0.00819 0.00630 1.09126 D19 3.12506 0.00013 -0.00172 0.00871 0.00699 3.13206 D20 0.99431 0.00001 -0.00287 -0.00883 -0.01170 0.98261 D21 -1.10053 -0.00008 -0.00301 -0.00975 -0.01277 -1.11330 D22 3.12709 -0.00009 -0.00334 -0.00888 -0.01222 3.11487 D23 -2.14908 0.00004 -0.00189 -0.00983 -0.01172 -2.16080 D24 2.03927 -0.00004 -0.00204 -0.01075 -0.01279 2.02648 D25 -0.01630 -0.00005 -0.00237 -0.00988 -0.01224 -0.02854 D26 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 D27 -0.00021 0.00007 0.00070 0.00115 0.00185 0.00163 D28 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00510 D29 -3.13994 0.00003 -0.00031 0.00219 0.00187 -3.13807 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027244 0.001800 NO RMS Displacement 0.008401 0.001200 NO Predicted change in Energy=-4.931223D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.365961 -0.082475 0.020465 2 1 0 -0.336864 -0.185313 -1.050955 3 6 0 -1.147626 1.100435 0.534282 4 1 0 -0.669530 2.018270 0.201883 5 1 0 -1.142783 1.105309 1.619187 6 6 0 0.258768 -0.959187 0.776712 7 1 0 0.249996 -0.891422 1.849033 8 1 0 0.804260 -1.782579 0.356717 9 6 0 -3.393333 -0.082480 0.535331 10 1 0 -3.422430 -0.185318 1.606752 11 6 0 -2.611673 1.100432 0.021514 12 1 0 -3.089772 2.018266 0.353914 13 1 0 -2.616515 1.105307 -1.063391 14 6 0 -4.018059 -0.959195 -0.220915 15 1 0 -4.009287 -0.891429 -1.293237 16 1 0 -4.563548 -1.782588 0.199079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076737 0.000000 3 C 1.508073 2.196237 0.000000 4 H 2.130304 2.556569 1.086962 0.000000 5 H 2.137802 3.073251 1.084927 1.751062 0.000000 6 C 1.315607 2.072203 2.505745 3.171344 2.633678 7 H 2.092238 3.041863 2.765756 3.467700 2.445322 8 H 2.091132 2.415567 3.486137 4.079520 3.704687 9 C 3.070842 3.445125 2.538206 3.455929 2.765965 10 H 3.445125 4.072361 2.824550 3.795776 2.619668 11 C 2.538206 2.824550 1.551246 2.155662 2.170304 12 H 3.455929 3.795776 2.155662 2.425012 2.495029 13 H 2.765965 2.619668 2.170304 2.495029 3.060737 14 C 3.763606 3.852150 3.612726 4.500745 3.989407 15 H 3.956519 3.747531 3.936553 4.675009 4.548189 16 H 4.532331 4.688148 4.482489 5.441499 4.696625 6 7 8 9 10 6 C 0.000000 7 H 1.074497 0.000000 8 H 1.073280 1.824384 0.000000 9 C 3.763606 3.956519 4.532331 0.000000 10 H 3.852150 3.747531 4.688148 1.076737 0.000000 11 C 3.612726 3.936553 4.482489 1.508073 2.196237 12 H 4.500745 4.675009 5.441499 2.130304 2.556569 13 H 3.989407 4.548189 4.696625 2.137802 3.073251 14 C 4.391642 4.744004 4.926092 1.315607 2.072203 15 H 4.744004 5.292953 5.165919 2.092238 3.041863 16 H 4.926092 5.165919 5.370121 2.091132 2.415567 11 12 13 14 15 11 C 0.000000 12 H 1.086962 0.000000 13 H 1.084927 1.751062 0.000000 14 C 2.505745 3.171344 2.633678 0.000000 15 H 2.765756 3.467700 2.445322 1.074497 0.000000 16 H 3.486137 4.079520 3.704687 1.073280 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 -0.256726 1.513806 -0.109297 2 1 0 -1.328132 1.543404 -0.212134 3 6 0 0.256726 0.731904 1.073614 4 1 0 -0.075450 1.210156 1.991449 5 1 0 1.341633 0.736239 1.078489 6 6 0 0.499813 2.138181 -0.986010 7 1 0 1.572130 2.128907 -0.918245 8 1 0 0.080073 2.683866 -1.809402 9 6 0 0.256726 -1.513806 -0.109297 10 1 0 1.328132 -1.543404 -0.212134 11 6 0 -0.256726 -0.731904 1.073614 12 1 0 0.075450 -1.210156 1.991449 13 1 0 -1.341633 -0.736239 1.078489 14 6 0 -0.499813 -2.138181 -0.986010 15 1 0 -1.572130 -2.128907 -0.918245 16 1 0 -0.080073 -2.683866 -1.809402 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477775 2.1837425 1.7825007 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 218.7038467545 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000958 Ang= -0.11 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) = -231.691665669 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 -0.000033981 -0.000024259 -0.000008639 2 1 -0.000071121 -0.000028540 -0.000064613 3 6 -0.000180698 0.000140311 -0.000090334 4 1 0.000072862 -0.000001336 0.000049153 5 1 -0.000035576 -0.000024391 0.000001866 6 6 0.000119021 -0.000005870 -0.000014605 7 1 -0.000047952 -0.000042452 0.000073481 8 1 -0.000019730 -0.000013464 -0.000007861 9 6 0.000033981 -0.000024259 0.000008639 10 1 0.000071121 -0.000028539 0.000064613 11 6 0.000180697 0.000140312 0.000090334 12 1 -0.000072862 -0.000001336 -0.000049153 13 1 0.000035576 -0.000024391 -0.000001866 14 6 -0.000119021 -0.000005870 0.000014605 15 1 0.000047952 -0.000042451 -0.000073481 16 1 0.000019730 -0.000013464 0.000007861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180698 RMS 0.000066615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266728 RMS 0.000073112 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 1.3935D-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 0.21301 0.21965 Eigenvalues --- 0.22000 0.22617 0.28736 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=-8.61254372D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13762 0.00455 -0.47955 0.33739 Iteration 1 RMS(Cart)= 0.00230064 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 ClnCor: largest displacement from symmetrization is 5.14D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R2 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R3 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R4 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R5 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R6 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R7 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R8 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R9 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R10 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R11 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R12 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R13 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R14 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R15 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 A1 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A2 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A3 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A4 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A5 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A6 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A7 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A8 1.89024 0.00015 0.00066 0.00096 0.00161 1.89185 A9 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A10 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A11 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A12 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A13 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A14 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A15 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A16 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A17 1.89024 0.00015 0.00066 0.00096 0.00161 1.89185 A18 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A19 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A20 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A21 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A22 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A23 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 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 3.11487 -0.00006 -0.00335 -0.00056 -0.00392 3.11095 D3 0.98261 0.00003 -0.00248 -0.00008 -0.00256 0.98005 D4 2.02648 0.00000 -0.00125 -0.00156 -0.00281 2.02367 D5 -0.02854 -0.00003 -0.00170 -0.00109 -0.00280 -0.03134 D6 -2.16080 0.00006 -0.00083 -0.00061 -0.00144 -2.16224 D7 -3.13838 0.00007 0.00180 0.00009 0.00188 -3.13650 D8 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 D9 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D10 -3.13807 -0.00004 -0.00046 -0.00055 -0.00101 -3.13907 D11 1.12205 -0.00004 0.00001 -0.00152 -0.00151 1.12054 D12 -3.05534 -0.00004 0.00026 -0.00116 -0.00089 -3.05623 D13 -1.01454 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D14 -3.05534 -0.00004 0.00026 -0.00116 -0.00089 -3.05623 D15 -0.94954 -0.00004 0.00051 -0.00079 -0.00028 -0.94982 D16 1.09126 0.00002 0.00097 -0.00050 0.00047 1.09173 D17 -1.01454 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D18 1.09126 0.00002 0.00097 -0.00050 0.00047 1.09173 D19 3.13206 0.00007 0.00143 -0.00021 0.00123 3.13328 D20 0.98261 0.00003 -0.00248 -0.00008 -0.00256 0.98005 D21 -1.11330 -0.00003 -0.00290 -0.00103 -0.00393 -1.11723 D22 3.11487 -0.00006 -0.00335 -0.00056 -0.00392 3.11095 D23 -2.16080 0.00006 -0.00083 -0.00061 -0.00144 -2.16224 D24 2.02648 0.00000 -0.00125 -0.00156 -0.00281 2.02367 D25 -0.02854 -0.00003 -0.00170 -0.00109 -0.00280 -0.03134 D26 -3.13838 0.00007 0.00180 0.00009 0.00188 -3.13650 D27 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 D28 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D29 -3.13807 -0.00004 -0.00046 -0.00055 -0.00101 -3.13907 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008518 0.001800 NO RMS Displacement 0.002302 0.001200 NO Predicted change in Energy=-1.347059D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367829 -0.082558 0.020861 2 1 0 -0.341371 -0.186974 -1.050565 3 6 0 -1.147886 1.101710 0.534559 4 1 0 -0.668105 2.018999 0.203039 5 1 0 -1.143752 1.105958 1.619474 6 6 0 0.257373 -0.959207 0.776896 7 1 0 0.249859 -0.890991 1.849296 8 1 0 0.800730 -1.783898 0.356656 9 6 0 -3.391464 -0.082564 0.534936 10 1 0 -3.417922 -0.186979 1.606361 11 6 0 -2.611412 1.101707 0.021238 12 1 0 -3.091196 2.018994 0.352757 13 1 0 -2.615546 1.105956 -1.063678 14 6 0 -4.016664 -0.959215 -0.221100 15 1 0 -4.009150 -0.890999 -1.293500 16 1 0 -4.560018 -1.783907 0.199140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 C 1.508266 2.196313 0.000000 4 H 2.130703 2.558240 1.086974 0.000000 5 H 2.137801 3.073206 1.084932 1.751049 0.000000 6 C 1.315668 2.072306 2.506164 3.171046 2.634008 7 H 2.092434 3.042103 2.766421 3.467112 2.445972 8 H 2.091135 2.415540 3.486472 4.079595 3.704995 9 C 3.067025 3.439154 2.536956 3.455923 2.764239 10 H 3.439154 4.065024 2.821798 3.794357 2.616048 11 C 2.536956 2.821798 1.550937 2.156598 2.169886 12 H 3.455923 3.794357 2.156598 2.427712 2.496146 13 H 2.764239 2.616048 2.169886 2.496146 3.060307 14 C 3.760461 3.846056 3.612245 4.501388 3.988267 15 H 3.954787 3.742629 3.936943 4.676569 4.547940 16 H 4.527783 4.680699 4.481287 5.441424 4.694629 6 7 8 9 10 6 C 0.000000 7 H 1.074594 0.000000 8 H 1.073291 1.824477 0.000000 9 C 3.760461 3.954787 4.527783 0.000000 10 H 3.846056 3.742629 4.680699 1.076826 0.000000 11 C 3.612245 3.936943 4.481287 1.508266 2.196313 12 H 4.501388 4.676569 5.441424 2.130703 2.558240 13 H 3.988267 4.547940 4.694629 2.137801 3.073206 14 C 4.389008 4.742828 4.921503 1.315668 2.072306 15 H 4.742828 5.293046 5.162870 2.092434 3.042103 16 H 4.921503 5.162870 5.363061 2.091135 2.415540 11 12 13 14 15 11 C 0.000000 12 H 1.086974 0.000000 13 H 1.084932 1.751049 0.000000 14 C 2.506164 3.171046 2.634008 0.000000 15 H 2.766421 3.467112 2.445972 1.074594 0.000000 16 H 3.486472 4.079595 3.704995 1.073291 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 -0.256784 1.511861 -0.109635 2 1 0 -1.328205 1.538499 -0.214050 3 6 0 0.256784 0.731720 1.074635 4 1 0 -0.074656 1.211558 1.991922 5 1 0 1.341700 0.735671 1.078883 6 6 0 0.499357 2.136935 -0.986285 7 1 0 1.571756 2.129241 -0.918069 8 1 0 0.079208 2.680361 -1.810977 9 6 0 0.256784 -1.511861 -0.109635 10 1 0 1.328205 -1.538499 -0.214050 11 6 0 -0.256784 -0.731720 1.074635 12 1 0 0.074656 -1.211558 1.991922 13 1 0 -1.341700 -0.735671 1.078883 14 6 0 -0.499357 -2.136935 -0.986285 15 1 0 -1.571756 -2.129241 -0.918069 16 1 0 -0.079208 -2.680361 -1.810977 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429694 2.1870270 1.7840761 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 218.7375890428 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000096 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) = -231.691666993 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 0.000021412 -0.000030477 -0.000009448 2 1 -0.000006394 0.000008951 -0.000002272 3 6 -0.000047398 0.000021660 0.000011059 4 1 -0.000014047 -0.000013087 -0.000010004 5 1 -0.000002221 0.000001863 0.000010945 6 6 -0.000026282 -0.000001761 0.000005432 7 1 0.000009112 0.000002193 -0.000002254 8 1 0.000004042 0.000010658 -0.000000980 9 6 -0.000021412 -0.000030477 0.000009448 10 1 0.000006394 0.000008951 0.000002272 11 6 0.000047398 0.000021660 -0.000011059 12 1 0.000014047 -0.000013087 0.000010004 13 1 0.000002221 0.000001863 -0.000010945 14 6 0.000026282 -0.000001761 -0.000005432 15 1 -0.000009112 0.000002193 0.000002254 16 1 -0.000004042 0.000010658 0.000000980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047398 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 0.000057474 RMS 0.000010084 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 3.5089D-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 0.31574 Eigenvalues --- 0.35190 0.35269 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=-1.68051487D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88872 0.14255 -0.00099 -0.07225 0.04197 Iteration 1 RMS(Cart)= 0.00082349 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 3.80D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R2 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R3 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R4 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R5 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R6 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R7 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R8 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R9 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R10 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R11 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R12 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R13 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R14 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R15 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 A1 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A2 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A3 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A4 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A5 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A6 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A7 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A8 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A9 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A10 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A11 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A12 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A13 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A14 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A15 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A16 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A17 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A18 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A19 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A20 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A21 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A22 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A23 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A24 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 D1 -1.11723 0.00001 -0.00069 0.00013 -0.00057 -1.11779 D2 3.11095 0.00000 -0.00074 0.00007 -0.00066 3.11029 D3 0.98005 -0.00001 -0.00079 0.00003 -0.00076 0.97929 D4 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D5 -0.03134 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D6 -2.16224 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D7 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D8 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D9 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D10 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D11 1.12054 0.00001 -0.00027 -0.00030 -0.00057 1.11997 D12 -3.05623 0.00000 -0.00030 -0.00042 -0.00072 -3.05695 D13 -1.01468 0.00000 -0.00034 -0.00034 -0.00067 -1.01535 D14 -3.05623 0.00000 -0.00030 -0.00042 -0.00072 -3.05695 D15 -0.94982 -0.00001 -0.00033 -0.00054 -0.00087 -0.95069 D16 1.09173 0.00000 -0.00036 -0.00046 -0.00082 1.09091 D17 -1.01468 0.00000 -0.00034 -0.00034 -0.00067 -1.01535 D18 1.09173 0.00000 -0.00036 -0.00046 -0.00082 1.09091 D19 3.13328 0.00000 -0.00040 -0.00037 -0.00077 3.13252 D20 0.98005 -0.00001 -0.00079 0.00003 -0.00076 0.97929 D21 -1.11723 0.00001 -0.00069 0.00013 -0.00057 -1.11779 D22 3.11095 0.00000 -0.00074 0.00007 -0.00066 3.11029 D23 -2.16224 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D24 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D25 -0.03134 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D26 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D27 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D28 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D29 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002398 0.001800 NO RMS Displacement 0.000823 0.001200 YES Predicted change in Energy=-3.555439D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368050 -0.082927 0.021106 2 1 0 -0.342287 -0.187986 -1.050275 3 6 0 -1.147939 1.101598 0.534535 4 1 0 -0.668136 2.018701 0.202588 5 1 0 -1.143728 1.106239 1.619464 6 6 0 0.257800 -0.958947 0.777322 7 1 0 0.251128 -0.889952 1.849676 8 1 0 0.801194 -1.783686 0.357244 9 6 0 -3.391244 -0.082933 0.534690 10 1 0 -3.417006 -0.187992 1.606071 11 6 0 -2.611359 1.101596 0.021261 12 1 0 -3.091165 2.018696 0.353209 13 1 0 -2.615571 1.106236 -1.063667 14 6 0 -4.017091 -0.958954 -0.221526 15 1 0 -4.010419 -0.889959 -1.293880 16 1 0 -4.560482 -1.783696 0.198552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.508290 2.196298 0.000000 4 H 2.130687 2.558380 1.086957 0.000000 5 H 2.137882 3.073244 1.084947 1.751089 0.000000 6 C 1.315660 2.072341 2.506171 3.170814 2.634098 7 H 2.092448 3.042139 2.766452 3.466728 2.446098 8 H 2.091101 2.415557 3.486462 4.079338 3.705076 9 C 3.066507 3.437919 2.536834 3.455788 2.764451 10 H 3.437919 4.063259 2.821329 3.794146 2.615914 11 C 2.536834 2.821329 1.550822 2.156403 2.169842 12 H 3.455788 3.794146 2.156403 2.427706 2.495695 13 H 2.764451 2.615914 2.169842 2.495695 3.060313 14 C 3.760557 3.845179 3.612414 4.501311 3.988794 15 H 3.955671 3.742633 3.937409 4.676598 4.548659 16 H 4.527757 4.679639 4.481434 5.441378 4.695202 6 7 8 9 10 6 C 0.000000 7 H 1.074592 0.000000 8 H 1.073284 1.824469 0.000000 9 C 3.760557 3.955671 4.527757 0.000000 10 H 3.845179 3.742633 4.679639 1.076828 0.000000 11 C 3.612414 3.937409 4.481434 1.508290 2.196298 12 H 4.501311 4.676598 5.441378 2.130687 2.558380 13 H 3.988794 4.548659 4.695202 2.137882 3.073244 14 C 4.390033 4.744716 4.922502 1.315660 2.072341 15 H 4.744716 5.295538 5.164937 2.092448 3.042139 16 H 4.922502 5.164937 5.364024 2.091101 2.415557 11 12 13 14 15 11 C 0.000000 12 H 1.086957 0.000000 13 H 1.084947 1.751089 0.000000 14 C 2.506171 3.170814 2.634098 0.000000 15 H 2.766452 3.466728 2.446098 1.074592 0.000000 16 H 3.486462 4.079338 3.705076 1.073284 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 -0.256688 1.511614 -0.109956 2 1 0 -1.328067 1.537451 -0.215015 3 6 0 0.256688 0.731692 1.074571 4 1 0 -0.075227 1.211520 1.991672 5 1 0 1.341617 0.735829 1.079212 6 6 0 0.499572 2.137411 -0.985977 7 1 0 1.571925 2.130665 -0.916982 8 1 0 0.079532 2.680832 -1.810717 9 6 0 0.256688 -1.511614 -0.109956 10 1 0 1.328067 -1.537451 -0.215015 11 6 0 -0.256688 -0.731692 1.074571 12 1 0 0.075227 -1.211520 1.991672 13 1 0 -1.341617 -0.735829 1.079212 14 6 0 -0.499572 -2.137411 -0.985977 15 1 0 -1.571925 -2.130665 -0.916982 16 1 0 -0.079532 -2.680832 -1.810717 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446581 2.1866101 1.7839108 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 218.7382878724 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: "H:\Comp Phys\Optimising Transition States\DW_CHAIR_IRC1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000013 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) = -231.691667021 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 0.000014627 -0.000007106 0.000002987 2 1 -0.000003531 0.000002596 0.000001130 3 6 -0.000009264 0.000004945 -0.000002036 4 1 0.000004071 -0.000001323 -0.000000556 5 1 0.000001417 -0.000001255 -0.000002359 6 6 0.000005293 0.000006973 -0.000000128 7 1 -0.000002301 -0.000001718 -0.000001497 8 1 -0.000002850 -0.000003112 0.000000022 9 6 -0.000014627 -0.000007106 -0.000002987 10 1 0.000003531 0.000002596 -0.000001130 11 6 0.000009264 0.000004945 0.000002036 12 1 -0.000004071 -0.000001323 0.000000556 13 1 -0.000001417 -0.000001255 0.000002359 14 6 -0.000005293 0.000006973 0.000000128 15 1 0.000002301 -0.000001718 0.000001497 16 1 0.000002850 -0.000003112 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014627 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 0.000010274 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=-3.56D-08 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.39D-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 0.03732 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09390 Eigenvalues --- 0.12665 0.12760 0.15445 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20602 0.21963 Eigenvalues --- 0.22000 0.22801 0.28648 0.31563 0.32099 Eigenvalues --- 0.35190 0.35284 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=-1.61019857D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84586 0.15566 -0.00228 0.00474 -0.00398 Iteration 1 RMS(Cart)= 0.00009067 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.64D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R3 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R5 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R6 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R7 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R8 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R11 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R13 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 A1 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A2 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A3 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A4 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A5 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A6 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A7 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A8 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A9 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A10 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A11 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A13 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A14 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A15 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A16 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A17 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A18 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A19 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A20 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A21 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A22 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A23 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 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 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D3 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D4 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D5 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D6 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D7 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D8 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D9 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D10 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D11 1.11997 0.00000 -0.00008 0.00011 0.00003 1.11999 D12 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D13 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D14 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D15 -0.95069 0.00000 -0.00003 0.00001 -0.00002 -0.95071 D16 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D17 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D18 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D19 3.13252 0.00000 -0.00006 0.00005 -0.00001 3.13251 D20 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D21 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D22 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D23 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D24 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D25 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D26 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D27 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D28 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D29 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 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=-2.410769D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3157 -DE/DX = 0.0 ! ! R4 R(3,4) 1.087 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0849 -DE/DX = 0.0 ! ! R6 R(3,11) 1.5508 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0746 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0733 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.5083 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3157 -DE/DX = 0.0 ! ! R12 R(11,12) 1.087 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0849 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3201 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.7048 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9751 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.2943 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9836 -DE/DX = 0.0 ! ! A6 A(1,3,11) 112.0405 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.4615 -DE/DX = 0.0 ! ! A8 A(4,3,11) 108.389 -DE/DX = 0.0 ! ! A9 A(5,3,11) 109.5498 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.8623 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.8382 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.2993 -DE/DX = 0.0 ! ! A13 A(10,9,11) 115.3201 -DE/DX = 0.0 ! ! A14 A(10,9,14) 119.7048 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9751 -DE/DX = 0.0 ! ! A16 A(3,11,9) 112.0405 -DE/DX = 0.0 ! ! A17 A(3,11,12) 108.389 -DE/DX = 0.0 ! ! A18 A(3,11,13) 109.5498 -DE/DX = 0.0 ! ! A19 A(9,11,12) 109.2943 -DE/DX = 0.0 ! ! A20 A(9,11,13) 109.9836 -DE/DX = 0.0 ! ! A21 A(12,11,13) 107.4615 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8623 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8382 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2993 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -64.0448 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 178.2065 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 56.1091 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 115.9105 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -1.8382 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -123.9356 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -179.7198 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 0.1143 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 0.3267 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -179.8392 -DE/DX = 0.0 ! ! D11 D(1,3,11,9) 64.1694 -DE/DX = 0.0 ! ! D12 D(1,3,11,12) -175.1506 -DE/DX = 0.0 ! ! D13 D(1,3,11,13) -58.1754 -DE/DX = 0.0 ! ! D14 D(4,3,11,9) -175.1506 -DE/DX = 0.0 ! ! D15 D(4,3,11,12) -54.4705 -DE/DX = 0.0 ! ! D16 D(4,3,11,13) 62.5047 -DE/DX = 0.0 ! ! D17 D(5,3,11,9) -58.1754 -DE/DX = 0.0 ! ! D18 D(5,3,11,12) 62.5047 -DE/DX = 0.0 ! ! D19 D(5,3,11,13) 179.4799 -DE/DX = 0.0 ! ! D20 D(10,9,11,3) 56.1091 -DE/DX = 0.0 ! ! D21 D(10,9,11,12) -64.0448 -DE/DX = 0.0 ! ! D22 D(10,9,11,13) 178.2065 -DE/DX = 0.0 ! ! D23 D(14,9,11,3) -123.9356 -DE/DX = 0.0 ! ! D24 D(14,9,11,12) 115.9105 -DE/DX = 0.0 ! ! D25 D(14,9,11,13) -1.8382 -DE/DX = 0.0 ! ! D26 D(10,9,14,15) -179.7198 -DE/DX = 0.0 ! ! D27 D(10,9,14,16) 0.1143 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 0.3267 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -179.8392 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368050 -0.082927 0.021106 2 1 0 -0.342287 -0.187986 -1.050275 3 6 0 -1.147939 1.101598 0.534535 4 1 0 -0.668136 2.018701 0.202588 5 1 0 -1.143728 1.106239 1.619464 6 6 0 0.257800 -0.958947 0.777322 7 1 0 0.251128 -0.889952 1.849676 8 1 0 0.801194 -1.783686 0.357244 9 6 0 -3.391244 -0.082933 0.534690 10 1 0 -3.417006 -0.187992 1.606071 11 6 0 -2.611359 1.101596 0.021261 12 1 0 -3.091165 2.018696 0.353209 13 1 0 -2.615571 1.106236 -1.063667 14 6 0 -4.017091 -0.958954 -0.221526 15 1 0 -4.010419 -0.889959 -1.293880 16 1 0 -4.560482 -1.783696 0.198552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.508290 2.196298 0.000000 4 H 2.130687 2.558380 1.086957 0.000000 5 H 2.137882 3.073244 1.084947 1.751089 0.000000 6 C 1.315660 2.072341 2.506171 3.170814 2.634098 7 H 2.092448 3.042139 2.766452 3.466728 2.446098 8 H 2.091101 2.415557 3.486462 4.079338 3.705076 9 C 3.066507 3.437919 2.536834 3.455788 2.764451 10 H 3.437919 4.063259 2.821329 3.794146 2.615914 11 C 2.536834 2.821329 1.550822 2.156403 2.169842 12 H 3.455788 3.794146 2.156403 2.427706 2.495695 13 H 2.764451 2.615914 2.169842 2.495695 3.060313 14 C 3.760557 3.845179 3.612414 4.501311 3.988794 15 H 3.955671 3.742633 3.937409 4.676598 4.548659 16 H 4.527757 4.679639 4.481434 5.441378 4.695202 6 7 8 9 10 6 C 0.000000 7 H 1.074592 0.000000 8 H 1.073284 1.824469 0.000000 9 C 3.760557 3.955671 4.527757 0.000000 10 H 3.845179 3.742633 4.679639 1.076828 0.000000 11 C 3.612414 3.937409 4.481434 1.508290 2.196298 12 H 4.501311 4.676598 5.441378 2.130687 2.558380 13 H 3.988794 4.548659 4.695202 2.137882 3.073244 14 C 4.390033 4.744716 4.922502 1.315660 2.072341 15 H 4.744716 5.295538 5.164937 2.092448 3.042139 16 H 4.922502 5.164937 5.364024 2.091101 2.415557 11 12 13 14 15 11 C 0.000000 12 H 1.086957 0.000000 13 H 1.084947 1.751089 0.000000 14 C 2.506171 3.170814 2.634098 0.000000 15 H 2.766452 3.466728 2.446098 1.074592 0.000000 16 H 3.486462 4.079338 3.705076 1.073284 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 -0.256688 1.511614 -0.109956 2 1 0 -1.328067 1.537451 -0.215015 3 6 0 0.256688 0.731692 1.074571 4 1 0 -0.075227 1.211520 1.991672 5 1 0 1.341617 0.735829 1.079212 6 6 0 0.499572 2.137411 -0.985977 7 1 0 1.571925 2.130665 -0.916982 8 1 0 0.079532 2.680832 -1.810717 9 6 0 0.256688 -1.511614 -0.109956 10 1 0 1.328067 -1.537451 -0.215015 11 6 0 -0.256688 -0.731692 1.074571 12 1 0 0.075227 -1.211520 1.991672 13 1 0 -1.341617 -0.735829 1.079212 14 6 0 -0.499572 -2.137411 -0.985977 15 1 0 -1.571925 -2.130665 -0.916982 16 1 0 -0.079532 -2.680832 -1.810717 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446581 2.1866101 1.7839108 ********************************************************************** 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 5.266748 0.398152 0.267077 -0.048813 -0.050528 0.549010 2 H 0.398152 0.461019 -0.041260 -0.000154 0.002267 -0.040205 3 C 0.267077 -0.041260 5.458653 0.387702 0.391223 -0.078349 4 H -0.048813 -0.000154 0.387702 0.503809 -0.023223 0.000533 5 H -0.050528 0.002267 0.391223 -0.023223 0.501007 0.001954 6 C 0.549010 -0.040205 -0.078349 0.000533 0.001954 5.187656 7 H -0.055068 0.002328 -0.001964 0.000080 0.002358 0.399978 8 H -0.051146 -0.002165 0.002631 -0.000064 0.000056 0.396374 9 C 0.001762 0.000186 -0.090307 0.003923 -0.001258 0.000696 10 H 0.000186 0.000019 -0.000404 -0.000024 0.001946 0.000060 11 C -0.090307 -0.000404 0.248416 -0.045026 -0.041200 0.000848 12 H 0.003923 -0.000024 -0.045026 -0.001409 -0.001294 -0.000049 13 H -0.001258 0.001946 -0.041200 -0.001294 0.002908 0.000080 14 C 0.000696 0.000060 0.000848 -0.000049 0.000080 -0.000064 15 H 0.000027 0.000028 0.000001 0.000000 0.000004 0.000000 16 H 0.000006 0.000001 -0.000071 0.000001 0.000001 0.000004 7 8 9 10 11 12 1 C -0.055068 -0.051146 0.001762 0.000186 -0.090307 0.003923 2 H 0.002328 -0.002165 0.000186 0.000019 -0.000404 -0.000024 3 C -0.001964 0.002631 -0.090307 -0.000404 0.248416 -0.045026 4 H 0.000080 -0.000064 0.003923 -0.000024 -0.045026 -0.001409 5 H 0.002358 0.000056 -0.001258 0.001946 -0.041200 -0.001294 6 C 0.399978 0.396374 0.000696 0.000060 0.000848 -0.000049 7 H 0.472004 -0.021818 0.000027 0.000028 0.000001 0.000000 8 H -0.021818 0.467188 0.000006 0.000001 -0.000071 0.000001 9 C 0.000027 0.000006 5.266748 0.398152 0.267077 -0.048813 10 H 0.000028 0.000001 0.398152 0.461019 -0.041260 -0.000154 11 C 0.000001 -0.000071 0.267077 -0.041260 5.458653 0.387702 12 H 0.000000 0.000001 -0.048813 -0.000154 0.387702 0.503809 13 H 0.000004 0.000001 -0.050528 0.002267 0.391223 -0.023223 14 C 0.000000 0.000004 0.549010 -0.040205 -0.078349 0.000533 15 H 0.000000 0.000000 -0.055068 0.002328 -0.001964 0.000080 16 H 0.000000 0.000000 -0.051146 -0.002165 0.002631 -0.000064 13 14 15 16 1 C -0.001258 0.000696 0.000027 0.000006 2 H 0.001946 0.000060 0.000028 0.000001 3 C -0.041200 0.000848 0.000001 -0.000071 4 H -0.001294 -0.000049 0.000000 0.000001 5 H 0.002908 0.000080 0.000004 0.000001 6 C 0.000080 -0.000064 0.000000 0.000004 7 H 0.000004 0.000000 0.000000 0.000000 8 H 0.000001 0.000004 0.000000 0.000000 9 C -0.050528 0.549010 -0.055068 -0.051146 10 H 0.002267 -0.040205 0.002328 -0.002165 11 C 0.391223 -0.078349 -0.001964 0.002631 12 H -0.023223 0.000533 0.000080 -0.000064 13 H 0.501007 0.001954 0.002358 0.000056 14 C 0.001954 5.187656 0.399978 0.396374 15 H 0.002358 0.399978 0.472004 -0.021818 16 H 0.000056 0.396374 -0.021818 0.467188 Mulliken charges: 1 1 C -0.190465 2 H 0.218208 3 C -0.457970 4 H 0.224008 5 H 0.213698 6 C -0.418525 7 H 0.202042 8 H 0.209003 9 C -0.190465 10 H 0.218208 11 C -0.457970 12 H 0.224008 13 H 0.213698 14 C -0.418525 15 H 0.202042 16 H 0.209003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027743 3 C -0.020263 6 C -0.007480 9 C 0.027743 11 C -0.020263 14 C -0.007480 Electronic spatial extent (au): = 735.8181 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= -36.3019 YY= -41.7998 ZZ= -38.3910 XY= -0.1592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5290 YY= -2.9689 ZZ= 0.4399 XY= -0.1592 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= -0.9282 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1569 XYZ= -0.7347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9660 YYYY= -702.8254 ZZZZ= -250.2974 XXXY= -34.7292 XXXZ= 0.0000 YYYX= -40.9900 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1783 XXZZ= -62.3071 YYZZ= -134.0285 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -14.5277 N-N= 2.187382878724D+02 E-N=-9.757276557895D+02 KE= 2.312793205955D+02 Symmetry A KE= 1.166988399383D+02 Symmetry B KE= 1.145804806572D+02 1|1| IMPERIAL COLLEGE-CHWS-143|FOpt|RHF|3-21G|C6H10|DAW11|29-Nov-2013| 0||# opt=noeigen hf/3-21g geom=connectivity||Chair IRC1 OPT||0,1|C,-0. 3680503055,-0.0829274798,0.0211058315|H,-0.3422873243,-0.1879864229,-1 .0502749573|C,-1.147939192,1.1015983574,0.5345350935|H,-0.6681361113,2 .0187005317,0.2025876234|H,-1.1437276958,1.1062387822,1.6194636911|C,0 .2578000626,-0.9589468486,0.7773219506|H,0.2511278732,-0.8899517508,1. 8496760165|H,0.8011940191,-1.783686264,0.3572441053|C,-3.3912436586,-0 .0829328729,0.5346904099|H,-3.4170062655,-0.1879919357,1.606071196|C,- 2.6113589931,1.1015957567,0.0212611788|H,-3.0911653417,2.0186962127,0. 3532086728|H,-2.6155705057,1.1062361948,-1.0636674187|C,-4.0170909052, -0.9589544521,-0.221525732|H,-4.0104189616,-0.8899593026,-1.2938797961 |H,-4.5604819229,-1.7836958147,0.1985520917||Version=EM64W-G09RevD.01| State=1-A|HF=-231.691667|RMSD=4.746e-009|RMSF=4.748e-006|Dipole=-0.000 0003,0.1497263,0.|Quadrupole=-2.2073354,0.3270817,1.8802537,-0.0000045 ,-0.1180916,-0.0000002|PG=C02 [X(C6H10)]||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 10:50:29 2013.