Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3960. 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 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transi tion state opt1 DFT.chk Default route: MaxDisk=10GB -------------------------------------------- # opt freq rb3lyp/6-31g(d) geom=connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41243 -0.001 0.27766 H 1.80409 -0.00138 1.27969 C 0.9762 -1.20681 -0.25691 H 1.29925 -2.12671 0.19828 H 0.8218 -1.27837 -1.31758 C 0.97792 1.2056 -0.25667 H 0.82375 1.27781 -1.31734 H 1.30225 2.12487 0.19887 C -1.41246 0.00088 -0.27785 H -1.8043 0.00104 -1.27979 C -0.97621 1.20671 0.25671 H -1.29943 2.12657 -0.19839 H -0.82189 1.27819 1.3174 C -0.97784 -1.20539 0.25693 H -0.82358 -1.27692 1.31763 H -1.30215 -2.12496 -0.19801 Add virtual bond connecting atoms C11 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 estimate D2E/DX2 ! ! R2 R(1,3) 1.3893 estimate D2E/DX2 ! ! R3 R(1,6) 1.3893 estimate D2E/DX2 ! ! R4 R(3,4) 1.076 estimate D2E/DX2 ! ! R5 R(3,5) 1.0742 estimate D2E/DX2 ! ! R6 R(3,14) 2.0205 estimate D2E/DX2 ! ! R7 R(6,7) 1.0742 estimate D2E/DX2 ! ! R8 R(6,8) 1.076 estimate D2E/DX2 ! ! R9 R(6,11) 2.0204 estimate D2E/DX2 ! ! R10 R(9,10) 1.0758 estimate D2E/DX2 ! ! R11 R(9,11) 1.3893 estimate D2E/DX2 ! ! R12 R(9,14) 1.3892 estimate D2E/DX2 ! ! R13 R(11,12) 1.076 estimate D2E/DX2 ! ! R14 R(11,13) 1.0742 estimate D2E/DX2 ! ! R15 R(14,15) 1.0742 estimate D2E/DX2 ! ! R16 R(14,16) 1.076 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1891 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1885 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.5051 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.0111 estimate D2E/DX2 ! ! A5 A(1,3,5) 118.8729 estimate D2E/DX2 ! ! A6 A(1,3,14) 101.8418 estimate D2E/DX2 ! ! A7 A(4,3,5) 113.8225 estimate D2E/DX2 ! ! A8 A(4,3,14) 100.567 estimate D2E/DX2 ! ! A9 A(5,3,14) 96.4395 estimate D2E/DX2 ! ! A10 A(1,6,7) 118.882 estimate D2E/DX2 ! ! A11 A(1,6,8) 119.0051 estimate D2E/DX2 ! ! A12 A(1,6,11) 101.8434 estimate D2E/DX2 ! ! A13 A(7,6,8) 113.8188 estimate D2E/DX2 ! ! A14 A(7,6,11) 96.4332 estimate D2E/DX2 ! ! A15 A(8,6,11) 100.5727 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.2022 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.2022 estimate D2E/DX2 ! ! A18 A(11,9,14) 120.4831 estimate D2E/DX2 ! ! A19 A(6,11,9) 101.8565 estimate D2E/DX2 ! ! A20 A(6,11,12) 100.5756 estimate D2E/DX2 ! ! A21 A(6,11,13) 96.4298 estimate D2E/DX2 ! ! A22 A(9,11,12) 119.0087 estimate D2E/DX2 ! ! A23 A(9,11,13) 118.868 estimate D2E/DX2 ! ! A24 A(12,11,13) 113.8219 estimate D2E/DX2 ! ! A25 A(3,14,9) 101.8456 estimate D2E/DX2 ! ! A26 A(3,14,15) 96.4414 estimate D2E/DX2 ! ! A27 A(3,14,16) 100.5657 estimate D2E/DX2 ! ! A28 A(9,14,15) 118.8705 estimate D2E/DX2 ! ! A29 A(9,14,16) 119.0136 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.8197 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -18.087 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -164.517 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 91.214 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -177.773 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 35.797 estimate D2E/DX2 ! ! D6 D(6,1,3,14) -68.472 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 164.5059 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 18.0782 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -91.2284 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -35.808 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 177.7643 estimate D2E/DX2 ! ! D12 D(3,1,6,11) 68.4577 estimate D2E/DX2 ! ! D13 D(1,3,14,9) 55.0002 estimate D2E/DX2 ! ! D14 D(1,3,14,15) -66.3422 estimate D2E/DX2 ! ! D15 D(1,3,14,16) 177.9047 estimate D2E/DX2 ! ! D16 D(4,3,14,9) 177.9011 estimate D2E/DX2 ! ! D17 D(4,3,14,15) 56.5587 estimate D2E/DX2 ! ! D18 D(4,3,14,16) -59.1943 estimate D2E/DX2 ! ! D19 D(5,3,14,9) -66.3431 estimate D2E/DX2 ! ! D20 D(5,3,14,15) 172.3145 estimate D2E/DX2 ! ! D21 D(5,3,14,16) 56.5614 estimate D2E/DX2 ! ! D22 D(1,6,11,9) -54.9715 estimate D2E/DX2 ! ! D23 D(1,6,11,12) -177.8781 estimate D2E/DX2 ! ! D24 D(1,6,11,13) 66.3674 estimate D2E/DX2 ! ! D25 D(7,6,11,9) 66.3799 estimate D2E/DX2 ! ! D26 D(7,6,11,12) -56.5267 estimate D2E/DX2 ! ! D27 D(7,6,11,13) -172.2811 estimate D2E/DX2 ! ! D28 D(8,6,11,9) -177.8685 estimate D2E/DX2 ! ! D29 D(8,6,11,12) 59.2248 estimate D2E/DX2 ! ! D30 D(8,6,11,13) -56.5296 estimate D2E/DX2 ! ! D31 D(10,9,11,6) -91.2308 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 18.0894 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 164.5044 estimate D2E/DX2 ! ! D34 D(14,9,11,6) 68.4732 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 177.7934 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -35.7917 estimate D2E/DX2 ! ! D37 D(10,9,14,3) 91.2215 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -164.5056 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -18.0816 estimate D2E/DX2 ! ! D40 D(11,9,14,3) -68.4825 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 35.7904 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -177.7856 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412428 -0.000998 0.277656 2 1 0 1.804094 -0.001380 1.279689 3 6 0 0.976198 -1.206814 -0.256909 4 1 0 1.299254 -2.126705 0.198278 5 1 0 0.821803 -1.278368 -1.317578 6 6 0 0.977921 1.205597 -0.256673 7 1 0 0.823752 1.277813 -1.317340 8 1 0 1.302250 2.124868 0.198873 9 6 0 -1.412463 0.000877 -0.277849 10 1 0 -1.804304 0.001041 -1.279788 11 6 0 -0.976209 1.206707 0.256714 12 1 0 -1.299430 2.126571 -0.198390 13 1 0 -0.821888 1.278193 1.317400 14 6 0 -0.977842 -1.205393 0.256932 15 1 0 -0.823583 -1.276919 1.317628 16 1 0 -1.302146 -2.124960 -0.198008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075859 0.000000 3 C 1.389262 2.121230 0.000000 4 H 2.130197 2.437482 1.075992 0.000000 5 H 2.127272 3.056369 1.074234 1.801515 0.000000 6 C 1.389308 2.121265 2.412412 3.378531 2.705545 7 H 2.127419 3.056463 2.705758 3.756853 2.556181 8 H 2.130177 2.437405 3.378484 4.251574 3.756656 9 C 2.878992 3.573817 2.676687 3.479470 2.776589 10 H 3.573934 4.423965 3.199435 4.042779 2.921430 11 C 2.676673 3.199381 3.146551 4.036432 3.447730 12 H 3.479561 4.042865 4.036504 5.000087 4.164831 13 H 2.776610 2.921389 3.447727 4.164734 4.022540 14 C 2.676637 3.199195 2.020471 2.457117 2.392306 15 H 2.776555 2.921152 2.392340 2.545883 3.106704 16 H 3.479423 4.042512 2.457094 2.631412 2.545843 6 7 8 9 10 6 C 0.000000 7 H 1.074243 0.000000 8 H 1.075997 1.801490 0.000000 9 C 2.676889 2.777006 3.479693 0.000000 10 H 3.199765 2.922025 4.043235 1.075835 0.000000 11 C 2.020443 2.392188 2.457181 1.389281 2.121369 12 H 2.457218 2.545652 2.631836 2.130180 2.437662 13 H 2.392130 3.106443 2.545569 2.127236 3.056410 14 C 3.146692 3.448243 4.036437 1.389235 2.121328 15 H 3.447713 4.022862 4.164484 2.127225 3.056397 16 H 4.036677 4.165478 5.000143 2.130194 2.437682 11 12 13 14 15 11 C 0.000000 12 H 1.075984 0.000000 13 H 1.074234 1.801502 0.000000 14 C 2.412101 3.378272 2.705016 0.000000 15 H 2.705038 3.756126 2.555112 1.074238 0.000000 16 H 3.378315 4.251532 3.756136 1.075986 1.801485 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412428 -0.000998 -0.277656 2 1 0 -1.804094 -0.001380 -1.279689 3 6 0 -0.976198 -1.206814 0.256909 4 1 0 -1.299255 -2.126705 -0.198278 5 1 0 -0.821803 -1.278368 1.317578 6 6 0 -0.977921 1.205597 0.256673 7 1 0 -0.823752 1.277813 1.317340 8 1 0 -1.302249 2.124868 -0.198873 9 6 0 1.412463 0.000877 0.277849 10 1 0 1.804304 0.001041 1.279788 11 6 0 0.976209 1.206707 -0.256714 12 1 0 1.299430 2.126571 0.198390 13 1 0 0.821888 1.278193 -1.317400 14 6 0 0.977842 -1.205393 -0.256932 15 1 0 0.823583 -1.276919 -1.317628 16 1 0 1.302146 -2.124960 0.198008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908651 4.0337766 2.4717996 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7623380680 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554466168 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18064 -10.18064 -10.18062 -10.18062 -10.16428 Alpha occ. eigenvalues -- -10.16427 -0.80947 -0.75412 -0.69866 -0.63357 Alpha occ. eigenvalues -- -0.55681 -0.54560 -0.47460 -0.45426 -0.43562 Alpha occ. eigenvalues -- -0.40536 -0.37428 -0.36276 -0.35924 -0.35145 Alpha occ. eigenvalues -- -0.33797 -0.25143 -0.19863 Alpha virt. eigenvalues -- 0.00316 0.05041 0.11106 0.11488 0.13350 Alpha virt. eigenvalues -- 0.14412 0.15285 0.15849 0.19325 0.19533 Alpha virt. eigenvalues -- 0.20365 0.20558 0.22947 0.31507 0.32009 Alpha virt. eigenvalues -- 0.36210 0.36530 0.50414 0.50717 0.51346 Alpha virt. eigenvalues -- 0.52547 0.57458 0.57528 0.60768 0.63214 Alpha virt. eigenvalues -- 0.63414 0.65706 0.67286 0.73333 0.75327 Alpha virt. eigenvalues -- 0.80035 0.81749 0.82565 0.85340 0.87110 Alpha virt. eigenvalues -- 0.87622 0.88490 0.91304 0.95032 0.95386 Alpha virt. eigenvalues -- 0.96040 0.97171 0.99106 1.07670 1.17177 Alpha virt. eigenvalues -- 1.18929 1.22743 1.23592 1.38000 1.39786 Alpha virt. eigenvalues -- 1.41917 1.54301 1.56240 1.56326 1.73331 Alpha virt. eigenvalues -- 1.74435 1.74775 1.79713 1.81808 1.90158 Alpha virt. eigenvalues -- 1.99393 2.02591 2.04835 2.07412 2.08748 Alpha virt. eigenvalues -- 2.10252 2.24497 2.27064 2.27316 2.27766 Alpha virt. eigenvalues -- 2.30205 2.30998 2.33057 2.50891 2.54263 Alpha virt. eigenvalues -- 2.60303 2.60509 2.77899 2.81351 2.86797 Alpha virt. eigenvalues -- 2.89753 4.17404 4.27041 4.28240 4.41854 Alpha virt. eigenvalues -- 4.42270 4.51020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786344 0.379944 0.566710 -0.028269 -0.033457 0.566663 2 H 0.379944 0.617829 -0.054915 -0.007556 0.005999 -0.054909 3 C 0.566710 -0.054915 5.088290 0.362202 0.377039 -0.046236 4 H -0.028269 -0.007556 0.362202 0.574609 -0.042439 0.005824 5 H -0.033457 0.005999 0.377039 -0.042439 0.571794 -0.009275 6 C 0.566663 -0.054909 -0.046236 0.005824 -0.009275 5.088294 7 H -0.033443 0.005997 -0.009273 -0.000096 0.005321 0.377038 8 H -0.028272 -0.007557 0.005824 -0.000231 -0.000096 0.362204 9 C -0.052448 -0.000373 -0.038327 0.001937 -0.006979 -0.038317 10 H -0.000374 0.000027 -0.001125 -0.000045 0.001552 -0.001122 11 C -0.038333 -0.001123 -0.023399 0.000595 -0.000205 0.137359 12 H 0.001937 -0.000045 0.000595 -0.000002 -0.000044 -0.008705 13 H -0.006983 0.001552 -0.000206 -0.000045 0.000080 -0.020639 14 C -0.038327 -0.001125 0.137315 -0.008701 -0.020628 -0.023395 15 H -0.006983 0.001553 -0.020630 -0.002025 0.002259 -0.000205 16 H 0.001937 -0.000045 -0.008704 -0.000775 -0.002025 0.000595 7 8 9 10 11 12 1 C -0.033443 -0.028272 -0.052448 -0.000374 -0.038333 0.001937 2 H 0.005997 -0.007557 -0.000373 0.000027 -0.001123 -0.000045 3 C -0.009273 0.005824 -0.038327 -0.001125 -0.023399 0.000595 4 H -0.000096 -0.000231 0.001937 -0.000045 0.000595 -0.000002 5 H 0.005321 -0.000096 -0.006979 0.001552 -0.000205 -0.000044 6 C 0.377038 0.362204 -0.038317 -0.001122 0.137359 -0.008705 7 H 0.571782 -0.042441 -0.006977 0.001550 -0.020631 -0.002027 8 H -0.042441 0.574621 0.001937 -0.000045 -0.008699 -0.000773 9 C -0.006977 0.001937 4.786326 0.379950 0.566665 -0.028276 10 H 0.001550 -0.000045 0.379950 0.617785 -0.054905 -0.007550 11 C -0.020631 -0.008699 0.566665 -0.054905 5.088299 0.362204 12 H -0.002027 -0.000773 -0.028276 -0.007550 0.362204 0.574625 13 H 0.002260 -0.002027 -0.033455 0.005997 0.377048 -0.042435 14 C -0.000204 0.000595 0.566695 -0.054905 -0.046233 0.005826 15 H 0.000080 -0.000044 -0.033455 0.005997 -0.009286 -0.000096 16 H -0.000044 -0.000002 -0.028273 -0.007551 0.005826 -0.000231 13 14 15 16 1 C -0.006983 -0.038327 -0.006983 0.001937 2 H 0.001552 -0.001125 0.001553 -0.000045 3 C -0.000206 0.137315 -0.020630 -0.008704 4 H -0.000045 -0.008701 -0.002025 -0.000775 5 H 0.000080 -0.020628 0.002259 -0.002025 6 C -0.020639 -0.023395 -0.000205 0.000595 7 H 0.002260 -0.000204 0.000080 -0.000044 8 H -0.002027 0.000595 -0.000044 -0.000002 9 C -0.033455 0.566695 -0.033455 -0.028273 10 H 0.005997 -0.054905 0.005997 -0.007551 11 C 0.377048 -0.046233 -0.009286 0.005826 12 H -0.042435 0.005826 -0.000096 -0.000231 13 H 0.571799 -0.009284 0.005328 -0.000096 14 C -0.009284 5.088290 0.377048 0.362200 15 H 0.005328 0.377048 0.571795 -0.042440 16 H -0.000096 0.362200 -0.042440 0.574623 Mulliken charges: 1 1 C -0.036647 2 H 0.114749 3 C -0.335160 4 H 0.145015 5 H 0.151104 6 C -0.335175 7 H 0.151111 8 H 0.145007 9 C -0.036629 10 H 0.114764 11 C -0.335182 12 H 0.144997 13 H 0.151106 14 C -0.335168 15 H 0.151104 16 H 0.145006 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078101 3 C -0.039041 6 C -0.039057 9 C 0.078135 11 C -0.039079 14 C -0.039059 Electronic spatial extent (au): = 567.5680 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0003 Z= -0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2010 YY= -35.4644 ZZ= -36.1372 XY= -0.0046 XZ= 1.7063 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2668 YY= 2.4698 ZZ= 1.7970 XY= -0.0046 XZ= 1.7063 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= -0.0025 ZZZ= 0.0003 XYY= -0.0001 XXY= -0.0002 XXZ= 0.0006 XZZ= 0.0006 YZZ= 0.0006 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6997 YYYY= -312.4008 ZZZZ= -90.7612 XXXY= -0.0290 XXXZ= 10.3636 YYYX= -0.0077 YYYZ= 0.0079 ZZZX= 1.5184 ZZZY= 0.0020 XXYY= -110.9234 XXZZ= -72.9727 YYZZ= -69.1451 XXYZ= 0.0025 YYXZ= 3.5256 ZZXY= -0.0016 N-N= 2.317623380680D+02 E-N=-1.005920096574D+03 KE= 2.325128258400D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009035767 0.000014695 -0.004154644 2 1 0.002584411 -0.000001423 0.009824018 3 6 -0.005830117 -0.002132185 0.004199696 4 1 0.003736562 -0.008019575 0.002744267 5 1 -0.000702012 -0.001048175 -0.009246408 6 6 -0.005843079 0.002128248 0.004203123 7 1 -0.000688462 0.001037723 -0.009240891 8 1 0.003743199 0.008013937 0.002745697 9 6 -0.009025242 0.000031203 0.004185730 10 1 -0.002581778 0.000001704 -0.009836568 11 6 0.005823816 0.002154578 -0.004207239 12 1 -0.003728140 0.008031220 -0.002747239 13 1 0.000692220 0.001048646 0.009245828 14 6 0.005826838 -0.002193267 -0.004210638 15 1 0.000702814 -0.001045186 0.009242307 16 1 -0.003746796 -0.008022142 -0.002747040 ------------------------------------------------------------------- Cartesian Forces: Max 0.009836568 RMS 0.005246684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012675570 RMS 0.004219161 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00787 0.01615 0.02297 0.02347 0.03459 Eigenvalues --- 0.04455 0.04464 0.05979 0.05989 0.06169 Eigenvalues --- 0.06636 0.06934 0.06948 0.07009 0.07983 Eigenvalues --- 0.07989 0.08000 0.08006 0.08493 0.08687 Eigenvalues --- 0.09235 0.10530 0.11492 0.14265 0.14737 Eigenvalues --- 0.15081 0.16955 0.22074 0.36482 0.36483 Eigenvalues --- 0.36484 0.36484 0.36499 0.36502 0.36699 Eigenvalues --- 0.36700 0.36700 0.36700 0.43190 0.44696 Eigenvalues --- 0.47446 0.47446 RFO step: Lambda=-4.39437769D-03 EMin= 7.87221251D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01998548 RMS(Int)= 0.00013306 Iteration 2 RMS(Cart)= 0.00007973 RMS(Int)= 0.00005460 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.01010 0.00000 0.02734 0.02734 2.06042 R2 2.62533 0.01265 0.00000 0.02641 0.02641 2.65174 R3 2.62541 0.01263 0.00000 0.02636 0.02636 2.65177 R4 2.03333 0.00914 0.00000 0.02476 0.02476 2.05809 R5 2.03001 0.00929 0.00000 0.02502 0.02502 2.05503 R6 3.81814 0.00278 0.00000 0.03113 0.03113 3.84927 R7 2.03003 0.00929 0.00000 0.02500 0.02500 2.05503 R8 2.03334 0.00914 0.00000 0.02476 0.02476 2.05810 R9 3.81808 0.00277 0.00000 0.03106 0.03106 3.84914 R10 2.03303 0.01011 0.00000 0.02737 0.02737 2.06040 R11 2.62536 0.01265 0.00000 0.02643 0.02642 2.65178 R12 2.62527 0.01268 0.00000 0.02649 0.02649 2.65176 R13 2.03332 0.00915 0.00000 0.02479 0.02479 2.05810 R14 2.03001 0.00929 0.00000 0.02502 0.02502 2.05502 R15 2.03002 0.00929 0.00000 0.02501 0.02501 2.05503 R16 2.03332 0.00915 0.00000 0.02478 0.02478 2.05810 A1 2.06279 -0.00024 0.00000 -0.00583 -0.00593 2.05686 A2 2.06278 -0.00024 0.00000 -0.00585 -0.00595 2.05683 A3 2.10321 0.00016 0.00000 0.00276 0.00258 2.10579 A4 2.07714 0.00005 0.00000 0.00079 0.00065 2.07779 A5 2.07472 -0.00032 0.00000 -0.00482 -0.00487 2.06985 A6 1.77747 0.00060 0.00000 0.01092 0.01086 1.78833 A7 1.98658 -0.00042 0.00000 -0.00804 -0.00809 1.97849 A8 1.75522 0.00086 0.00000 0.01009 0.01007 1.76529 A9 1.68319 -0.00027 0.00000 -0.00012 -0.00008 1.68311 A10 2.07488 -0.00033 0.00000 -0.00495 -0.00500 2.06988 A11 2.07703 0.00005 0.00000 0.00082 0.00068 2.07772 A12 1.77750 0.00061 0.00000 0.01095 0.01089 1.78839 A13 1.98651 -0.00041 0.00000 -0.00800 -0.00805 1.97846 A14 1.68308 -0.00026 0.00000 0.00000 0.00004 1.68311 A15 1.75532 0.00085 0.00000 0.01005 0.01002 1.76535 A16 2.06302 -0.00026 0.00000 -0.00601 -0.00611 2.05691 A17 2.06302 -0.00026 0.00000 -0.00599 -0.00609 2.05692 A18 2.10283 0.00020 0.00000 0.00302 0.00284 2.10567 A19 1.77773 0.00057 0.00000 0.01080 0.01073 1.78846 A20 1.75537 0.00086 0.00000 0.01000 0.00998 1.76536 A21 1.68302 -0.00026 0.00000 -0.00001 0.00003 1.68304 A22 2.07709 0.00006 0.00000 0.00083 0.00070 2.07779 A23 2.07464 -0.00031 0.00000 -0.00480 -0.00485 2.06979 A24 1.98657 -0.00042 0.00000 -0.00805 -0.00810 1.97847 A25 1.77754 0.00057 0.00000 0.01088 0.01081 1.78835 A26 1.68322 -0.00026 0.00000 -0.00014 -0.00010 1.68312 A27 1.75520 0.00087 0.00000 0.01009 0.01007 1.76527 A28 2.07468 -0.00032 0.00000 -0.00483 -0.00488 2.06980 A29 2.07718 0.00006 0.00000 0.00081 0.00067 2.07785 A30 1.98653 -0.00042 0.00000 -0.00802 -0.00807 1.97846 D1 -0.31568 -0.00130 0.00000 -0.02642 -0.02640 -0.34208 D2 -2.87136 0.00010 0.00000 -0.00165 -0.00168 -2.87304 D3 1.59199 0.00016 0.00000 -0.00659 -0.00656 1.58542 D4 -3.10272 -0.00023 0.00000 0.00283 0.00285 -3.09988 D5 0.62478 0.00116 0.00000 0.02760 0.02757 0.65234 D6 -1.19506 0.00123 0.00000 0.02266 0.02268 -1.17238 D7 2.87117 -0.00010 0.00000 0.00166 0.00169 2.87286 D8 0.31552 0.00130 0.00000 0.02652 0.02650 0.34202 D9 -1.59224 -0.00016 0.00000 0.00671 0.00668 -1.58555 D10 -0.62497 -0.00117 0.00000 -0.02759 -0.02755 -0.65252 D11 3.10257 0.00023 0.00000 -0.00273 -0.00275 3.09982 D12 1.19481 -0.00122 0.00000 -0.02254 -0.02256 1.17225 D13 0.95994 -0.00067 0.00000 -0.01205 -0.01213 0.94780 D14 -1.15789 -0.00040 0.00000 -0.00975 -0.00979 -1.16768 D15 3.10502 -0.00009 0.00000 -0.00355 -0.00355 3.10147 D16 3.10496 -0.00009 0.00000 -0.00355 -0.00356 3.10140 D17 0.98714 0.00018 0.00000 -0.00125 -0.00122 0.98592 D18 -1.03314 0.00050 0.00000 0.00495 0.00502 -1.02811 D19 -1.15791 -0.00040 0.00000 -0.00977 -0.00981 -1.16772 D20 3.00746 -0.00013 0.00000 -0.00746 -0.00747 2.99998 D21 0.98718 0.00018 0.00000 -0.00126 -0.00123 0.98595 D22 -0.95943 0.00066 0.00000 0.01184 0.01192 -0.94752 D23 -3.10456 0.00008 0.00000 0.00336 0.00337 -3.10119 D24 1.15833 0.00040 0.00000 0.00958 0.00963 1.16796 D25 1.15855 0.00039 0.00000 0.00947 0.00951 1.16806 D26 -0.98658 -0.00019 0.00000 0.00099 0.00096 -0.98562 D27 -3.00687 0.00013 0.00000 0.00721 0.00722 -2.99965 D28 -3.10439 0.00008 0.00000 0.00331 0.00331 -3.10108 D29 1.03367 -0.00050 0.00000 -0.00517 -0.00524 1.02843 D30 -0.98663 -0.00019 0.00000 0.00105 0.00102 -0.98561 D31 -1.59228 -0.00016 0.00000 0.00674 0.00671 -1.58557 D32 0.31572 0.00129 0.00000 0.02640 0.02638 0.34210 D33 2.87114 -0.00009 0.00000 0.00174 0.00177 2.87291 D34 1.19508 -0.00124 0.00000 -0.02276 -0.02278 1.17231 D35 3.10308 0.00021 0.00000 -0.00310 -0.00311 3.09997 D36 -0.62468 -0.00117 0.00000 -0.02775 -0.02772 -0.65240 D37 1.59212 0.00016 0.00000 -0.00667 -0.00665 1.58547 D38 -2.87116 0.00009 0.00000 -0.00179 -0.00182 -2.87298 D39 -0.31558 -0.00130 0.00000 -0.02649 -0.02647 -0.34205 D40 -1.19525 0.00123 0.00000 0.02282 0.02284 -1.17241 D41 0.62466 0.00116 0.00000 0.02770 0.02767 0.65233 D42 -3.10294 -0.00022 0.00000 0.00301 0.00302 -3.09992 Item Value Threshold Converged? Maximum Force 0.012676 0.000450 NO RMS Force 0.004219 0.000300 NO Maximum Displacement 0.045213 0.001800 NO RMS Displacement 0.019968 0.001200 NO Predicted change in Energy=-2.245050D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435804 -0.000988 0.274438 2 1 0 1.826859 -0.001317 1.292225 3 6 0 0.985184 -1.219861 -0.255064 4 1 0 1.319943 -2.150519 0.200944 5 1 0 0.833174 -1.296244 -1.329149 6 6 0 0.986836 1.218593 -0.254879 7 1 0 0.835079 1.295437 -1.328966 8 1 0 1.322863 2.148683 0.201359 9 6 0 -1.435861 0.000936 -0.274450 10 1 0 -1.826975 0.001162 -1.292204 11 6 0 -0.985199 1.219854 0.254976 12 1 0 -1.319989 2.150497 -0.201049 13 1 0 -0.833268 1.296266 1.329068 14 6 0 -0.986846 -1.218531 0.255076 15 1 0 -0.834952 -1.295048 1.329167 16 1 0 -1.322819 -2.148793 -0.200855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090328 0.000000 3 C 1.403240 2.141814 0.000000 4 H 2.153905 2.463114 1.089096 0.000000 5 H 2.147636 3.088016 1.087474 1.818767 0.000000 6 C 1.403256 2.141810 2.438455 3.416087 2.738991 7 H 2.147672 3.088016 2.739074 3.801359 2.591681 8 H 2.153876 2.463026 3.416056 4.299203 3.801285 9 C 2.923652 3.619367 2.711491 3.528344 2.818436 10 H 3.619406 4.475465 3.236480 4.094181 2.959902 11 C 2.711474 3.236482 3.177226 4.083628 3.485209 12 H 3.528367 4.094243 4.083633 5.062566 4.217670 13 H 2.818475 2.959958 3.485275 4.217738 4.069920 14 C 2.711460 3.236391 2.036946 2.488536 2.414183 15 H 2.818399 2.959788 2.414194 2.578428 3.138357 16 H 3.528310 4.094071 2.488520 2.673132 2.578409 6 7 8 9 10 6 C 0.000000 7 H 1.087474 0.000000 8 H 1.089098 1.818752 0.000000 9 C 2.711555 2.818671 3.528423 0.000000 10 H 3.236621 2.960241 4.094393 1.090318 0.000000 11 C 2.036879 2.414124 2.488523 1.403264 2.141860 12 H 2.488531 2.578302 2.673314 2.153932 2.463187 13 H 2.414063 3.138237 2.578225 2.147619 3.088012 14 C 3.177270 3.485489 4.083598 1.403250 2.141855 15 H 3.485183 4.070047 4.217511 2.147616 3.088018 16 H 4.083713 4.218042 5.062579 2.153957 2.463235 11 12 13 14 15 11 C 0.000000 12 H 1.089100 0.000000 13 H 1.087472 1.818754 0.000000 14 C 2.438385 3.416047 2.738841 0.000000 15 H 2.738831 3.801131 2.591315 1.087473 0.000000 16 H 3.416073 4.299291 3.801152 1.089100 1.818753 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436051 -0.000330 -0.273185 2 1 0 -1.827977 -0.000462 -1.290637 3 6 0 -0.985536 -1.219418 0.255911 4 1 0 -1.321111 -2.149915 -0.199825 5 1 0 -0.832642 -1.295888 1.329864 6 6 0 -0.986072 1.219037 0.255767 7 1 0 -0.833361 1.295794 1.329726 8 1 0 -1.322064 2.149288 -0.200168 9 6 0 1.436083 0.000271 0.273246 10 1 0 1.828068 0.000302 1.290665 11 6 0 0.985526 1.219404 -0.255774 12 1 0 1.321132 2.149886 0.199980 13 1 0 0.832711 1.295904 -1.329735 14 6 0 0.986057 -1.218981 -0.255915 15 1 0 0.833209 -1.295411 -1.329877 16 1 0 1.321994 -2.149405 0.199713 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4998607 3.9391686 2.4125346 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2007972044 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.39D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state opt1 DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000625 0.000230 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556634041 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001522813 -0.000000944 -0.001572223 2 1 -0.000562062 -0.000001359 0.000265581 3 6 -0.002470017 0.000590764 0.001658424 4 1 0.000608727 0.000232200 -0.000305384 5 1 0.000207763 -0.000075122 -0.000089312 6 6 -0.002479918 -0.000584220 0.001656644 7 1 0.000209031 0.000070881 -0.000090822 8 1 0.000605941 -0.000231484 -0.000307104 9 6 -0.001512161 0.000000206 0.001587569 10 1 0.000562706 -0.000001067 -0.000270411 11 6 0.002472717 -0.000588456 -0.001658070 12 1 -0.000606124 -0.000234296 0.000304498 13 1 -0.000211011 0.000076303 0.000091649 14 6 0.002467232 0.000584525 -0.001663978 15 1 -0.000205883 -0.000075539 0.000089859 16 1 -0.000609754 0.000237608 0.000303079 ------------------------------------------------------------------- Cartesian Forces: Max 0.002479918 RMS 0.001015651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001299708 RMS 0.000332024 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.17D-03 DEPred=-2.25D-03 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 5.0454D-01 4.4074D-01 Trust test= 9.66D-01 RLast= 1.47D-01 DXMaxT set to 4.41D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00782 0.01597 0.02305 0.02338 0.03457 Eigenvalues --- 0.04365 0.04394 0.05902 0.05910 0.06200 Eigenvalues --- 0.06685 0.06879 0.06978 0.06981 0.08016 Eigenvalues --- 0.08026 0.08027 0.08045 0.08554 0.08836 Eigenvalues --- 0.09322 0.10509 0.11582 0.14391 0.14614 Eigenvalues --- 0.14951 0.17045 0.22082 0.36423 0.36483 Eigenvalues --- 0.36483 0.36484 0.36501 0.36617 0.36699 Eigenvalues --- 0.36700 0.36700 0.36770 0.43312 0.44807 Eigenvalues --- 0.47446 0.49313 RFO step: Lambda=-1.19043435D-04 EMin= 7.81690687D-03 Quartic linear search produced a step of -0.00006. Iteration 1 RMS(Cart)= 0.00256115 RMS(Int)= 0.00001640 Iteration 2 RMS(Cart)= 0.00001424 RMS(Int)= 0.00001126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06042 0.00005 0.00000 0.00081 0.00081 2.06123 R2 2.65174 -0.00074 0.00000 -0.00091 -0.00091 2.65083 R3 2.65177 -0.00074 0.00000 -0.00091 -0.00091 2.65086 R4 2.05809 -0.00014 0.00000 0.00023 0.00023 2.05832 R5 2.05503 0.00006 0.00000 0.00077 0.00077 2.05580 R6 3.84927 -0.00129 0.00000 -0.01445 -0.01445 3.83482 R7 2.05503 0.00006 0.00000 0.00077 0.00077 2.05580 R8 2.05810 -0.00014 0.00000 0.00023 0.00023 2.05833 R9 3.84914 -0.00130 0.00000 -0.01453 -0.01453 3.83461 R10 2.06040 0.00006 0.00000 0.00083 0.00083 2.06123 R11 2.65178 -0.00074 0.00000 -0.00092 -0.00092 2.65086 R12 2.65176 -0.00075 0.00000 -0.00092 -0.00092 2.65084 R13 2.05810 -0.00014 0.00000 0.00023 0.00022 2.05833 R14 2.05502 0.00006 0.00000 0.00078 0.00077 2.05580 R15 2.05503 0.00006 0.00000 0.00077 0.00077 2.05580 R16 2.05810 -0.00014 0.00000 0.00022 0.00022 2.05832 A1 2.05686 0.00000 0.00000 -0.00206 -0.00209 2.05477 A2 2.05683 0.00001 0.00000 -0.00205 -0.00208 2.05475 A3 2.10579 -0.00014 0.00000 -0.00039 -0.00041 2.10539 A4 2.07779 -0.00025 0.00000 -0.00267 -0.00269 2.07509 A5 2.06985 -0.00006 0.00000 -0.00138 -0.00139 2.06846 A6 1.78833 0.00020 0.00000 0.00358 0.00357 1.79191 A7 1.97849 -0.00004 0.00000 -0.00199 -0.00201 1.97648 A8 1.76529 0.00045 0.00000 0.00564 0.00565 1.77095 A9 1.68311 -0.00004 0.00000 0.00112 0.00112 1.68423 A10 2.06988 -0.00006 0.00000 -0.00141 -0.00142 2.06846 A11 2.07772 -0.00025 0.00000 -0.00264 -0.00267 2.07505 A12 1.78839 0.00020 0.00000 0.00357 0.00357 1.79196 A13 1.97846 -0.00004 0.00000 -0.00199 -0.00200 1.97646 A14 1.68311 -0.00003 0.00000 0.00116 0.00116 1.68427 A15 1.76535 0.00045 0.00000 0.00561 0.00562 1.77097 A16 2.05691 0.00000 0.00000 -0.00210 -0.00213 2.05478 A17 2.05692 0.00000 0.00000 -0.00211 -0.00214 2.05479 A18 2.10567 -0.00012 0.00000 -0.00031 -0.00033 2.10534 A19 1.78846 0.00020 0.00000 0.00353 0.00352 1.79199 A20 1.76536 0.00045 0.00000 0.00561 0.00561 1.77097 A21 1.68304 -0.00003 0.00000 0.00119 0.00119 1.68423 A22 2.07779 -0.00025 0.00000 -0.00268 -0.00271 2.07508 A23 2.06979 -0.00006 0.00000 -0.00134 -0.00136 2.06844 A24 1.97847 -0.00004 0.00000 -0.00199 -0.00201 1.97646 A25 1.78835 0.00020 0.00000 0.00357 0.00357 1.79192 A26 1.68312 -0.00003 0.00000 0.00111 0.00112 1.68424 A27 1.76527 0.00045 0.00000 0.00565 0.00566 1.77093 A28 2.06980 -0.00006 0.00000 -0.00135 -0.00136 2.06844 A29 2.07785 -0.00025 0.00000 -0.00271 -0.00273 2.07512 A30 1.97846 -0.00004 0.00000 -0.00197 -0.00199 1.97647 D1 -0.34208 -0.00060 0.00000 -0.01463 -0.01462 -0.35670 D2 -2.87304 0.00004 0.00000 -0.00342 -0.00342 -2.87647 D3 1.58542 -0.00002 0.00000 -0.00647 -0.00647 1.57895 D4 -3.09988 -0.00024 0.00000 -0.00118 -0.00118 -3.10105 D5 0.65234 0.00039 0.00000 0.01003 0.01002 0.66236 D6 -1.17238 0.00034 0.00000 0.00697 0.00697 -1.16541 D7 2.87286 -0.00004 0.00000 0.00349 0.00350 2.87636 D8 0.34202 0.00060 0.00000 0.01470 0.01469 0.35671 D9 -1.58555 0.00003 0.00000 0.00657 0.00657 -1.57898 D10 -0.65252 -0.00039 0.00000 -0.00995 -0.00995 -0.66247 D11 3.09982 0.00024 0.00000 0.00125 0.00124 3.10107 D12 1.17225 -0.00033 0.00000 -0.00688 -0.00687 1.16538 D13 0.94780 -0.00003 0.00000 -0.00277 -0.00278 0.94502 D14 -1.16768 -0.00001 0.00000 -0.00266 -0.00266 -1.17034 D15 3.10147 -0.00005 0.00000 -0.00214 -0.00214 3.09934 D16 3.10140 -0.00005 0.00000 -0.00209 -0.00209 3.09931 D17 0.98592 -0.00003 0.00000 -0.00198 -0.00197 0.98394 D18 -1.02811 -0.00007 0.00000 -0.00146 -0.00145 -1.02956 D19 -1.16772 0.00000 0.00000 -0.00264 -0.00264 -1.17036 D20 2.99998 0.00002 0.00000 -0.00252 -0.00252 2.99746 D21 0.98595 -0.00003 0.00000 -0.00200 -0.00199 0.98395 D22 -0.94752 0.00003 0.00000 0.00259 0.00260 -0.94492 D23 -3.10119 0.00005 0.00000 0.00197 0.00196 -3.09923 D24 1.16796 0.00001 0.00000 0.00249 0.00250 1.17045 D25 1.16806 0.00000 0.00000 0.00242 0.00243 1.17048 D26 -0.98562 0.00003 0.00000 0.00180 0.00179 -0.98382 D27 -2.99965 -0.00002 0.00000 0.00233 0.00233 -2.99733 D28 -3.10108 0.00005 0.00000 0.00189 0.00189 -3.09919 D29 1.02843 0.00007 0.00000 0.00127 0.00126 1.02969 D30 -0.98561 0.00003 0.00000 0.00180 0.00179 -0.98381 D31 -1.58557 0.00003 0.00000 0.00659 0.00659 -1.57897 D32 0.34210 0.00060 0.00000 0.01466 0.01465 0.35675 D33 2.87291 -0.00004 0.00000 0.00348 0.00349 2.87640 D34 1.17231 -0.00033 0.00000 -0.00692 -0.00692 1.16539 D35 3.09997 0.00024 0.00000 0.00115 0.00114 3.10111 D36 -0.65240 -0.00040 0.00000 -0.01003 -0.01002 -0.66242 D37 1.58547 -0.00002 0.00000 -0.00651 -0.00651 1.57895 D38 -2.87298 0.00003 0.00000 -0.00347 -0.00347 -2.87645 D39 -0.34205 -0.00060 0.00000 -0.01466 -0.01465 -0.35670 D40 -1.17241 0.00033 0.00000 0.00700 0.00699 -1.16541 D41 0.65233 0.00039 0.00000 0.01004 0.01004 0.66237 D42 -3.09992 -0.00024 0.00000 -0.00115 -0.00114 -3.10106 Item Value Threshold Converged? Maximum Force 0.001300 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.008728 0.001800 NO RMS Displacement 0.002567 0.001200 NO Predicted change in Energy=-5.955022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436019 -0.000971 0.272535 2 1 0 1.822305 -0.001268 1.292601 3 6 0 0.981598 -1.219306 -0.253669 4 1 0 1.322053 -2.148663 0.201065 5 1 0 0.831239 -1.297029 -1.328302 6 6 0 0.983193 1.218026 -0.253553 7 1 0 0.833033 1.296082 -1.328191 8 1 0 1.324905 2.146865 0.201298 9 6 0 -1.436059 0.000961 -0.272486 10 1 0 -1.822357 0.001224 -1.292545 11 6 0 -0.981578 1.219311 0.253678 12 1 0 -1.322046 2.148659 -0.201067 13 1 0 -0.831275 1.297056 1.328318 14 6 0 -0.983253 -1.217995 0.253685 15 1 0 -0.833006 -1.295926 1.328319 16 1 0 -1.324937 -2.146899 -0.201051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090758 0.000000 3 C 1.402757 2.140410 0.000000 4 H 2.151900 2.460286 1.089218 0.000000 5 H 2.146672 3.087125 1.087881 1.818005 0.000000 6 C 1.402774 2.140416 2.437333 3.414103 2.739284 7 H 2.146687 3.087123 2.739315 3.800530 2.593111 8 H 2.151888 2.460249 3.414083 4.295529 3.800498 9 C 2.923334 3.614752 2.708223 3.528783 2.817829 10 H 3.614760 4.468394 3.229725 4.091478 2.954371 11 C 2.708176 3.229696 3.171485 4.080776 3.481512 12 H 3.528757 4.091475 4.080776 5.061614 4.216640 13 H 2.817831 2.954387 3.481561 4.216692 4.068274 14 C 2.708205 3.229694 2.029298 2.486634 2.408591 15 H 2.817811 2.954334 2.408598 2.577235 3.134860 16 H 3.528762 4.091437 2.486624 2.677360 2.577221 6 7 8 9 10 6 C 0.000000 7 H 1.087882 0.000000 8 H 1.089219 1.817995 0.000000 9 C 2.708207 2.817912 3.528782 0.000000 10 H 3.229740 2.954492 4.091528 1.090755 0.000000 11 C 2.029189 2.408529 2.486557 1.402775 2.140432 12 H 2.486555 2.577141 2.677359 2.151908 2.460307 13 H 2.408496 3.134798 2.577104 2.146671 3.087125 14 C 3.171498 3.481639 4.080762 1.402762 2.140424 15 H 3.481502 4.068321 4.216583 2.146663 3.087125 16 H 4.080802 4.216799 5.061616 2.151918 2.460329 11 12 13 14 15 11 C 0.000000 12 H 1.089219 0.000000 13 H 1.087882 1.817994 0.000000 14 C 2.437306 3.414079 2.739235 0.000000 15 H 2.739224 3.800441 2.592982 1.087881 0.000000 16 H 3.414095 4.295559 3.800460 1.089218 1.818000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436402 -0.000106 -0.270540 2 1 0 -1.824080 -0.000147 -1.290078 3 6 0 -0.981998 -1.218726 0.255017 4 1 0 -1.323632 -2.147867 -0.199271 5 1 0 -0.830218 -1.296562 1.329442 6 6 0 -0.982124 1.218607 0.254955 7 1 0 -0.830450 1.296549 1.329389 8 1 0 -1.323898 2.147662 -0.199409 9 6 0 1.436417 0.000084 0.270560 10 1 0 1.824108 0.000093 1.290090 11 6 0 0.981953 1.218720 -0.254957 12 1 0 1.323601 2.147852 0.199342 13 1 0 0.830230 1.296578 -1.329389 14 6 0 0.982160 -1.218587 -0.255019 15 1 0 0.830399 -1.296404 -1.329448 16 1 0 1.323904 -2.147707 0.199231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5059696 3.9520087 2.4176278 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3970802768 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.40D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state opt1 DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000385 0.000073 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.556732454 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001192022 -0.000004849 -0.000145718 2 1 -0.000262068 -0.000000566 -0.000053079 3 6 -0.002281671 -0.000214451 0.000624810 4 1 0.000285642 0.000142556 -0.000237960 5 1 0.000289275 -0.000071454 0.000066149 6 6 -0.002294261 0.000222753 0.000624330 7 1 0.000290724 0.000069719 0.000065437 8 1 0.000285065 -0.000142262 -0.000239323 9 6 -0.001187087 -0.000004991 0.000149934 10 1 0.000261861 -0.000000439 0.000051801 11 6 0.002293788 0.000220913 -0.000623906 12 1 -0.000285685 -0.000142720 0.000238063 13 1 -0.000292340 0.000071480 -0.000065339 14 6 0.002279547 -0.000218149 -0.000625800 15 1 -0.000288566 -0.000071554 -0.000066427 16 1 -0.000286247 0.000144013 0.000237028 ------------------------------------------------------------------- Cartesian Forces: Max 0.002294261 RMS 0.000745911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001303040 RMS 0.000238636 Search for a local minimum. Step number 3 out of a maximum of 98 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= -9.84D-05 DEPred=-5.96D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 4.94D-02 DXNew= 7.4123D-01 1.4832D-01 Trust test= 1.65D+00 RLast= 4.94D-02 DXMaxT set to 4.41D-01 ITU= 1 1 0 Eigenvalues --- 0.00782 0.01219 0.01653 0.02310 0.03071 Eigenvalues --- 0.03461 0.04375 0.05826 0.05883 0.05890 Eigenvalues --- 0.06220 0.06692 0.06974 0.06999 0.07416 Eigenvalues --- 0.08019 0.08032 0.08052 0.08191 0.09321 Eigenvalues --- 0.09352 0.10513 0.11619 0.14550 0.14782 Eigenvalues --- 0.14887 0.17071 0.22088 0.36483 0.36483 Eigenvalues --- 0.36484 0.36501 0.36527 0.36611 0.36699 Eigenvalues --- 0.36700 0.36700 0.37578 0.43318 0.44809 Eigenvalues --- 0.47446 0.55362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.27554166D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.85006 -1.85006 Iteration 1 RMS(Cart)= 0.00779065 RMS(Int)= 0.00011085 Iteration 2 RMS(Cart)= 0.00007467 RMS(Int)= 0.00009076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06123 -0.00014 0.00150 -0.00031 0.00119 2.06243 R2 2.65083 0.00024 -0.00169 0.00378 0.00210 2.65292 R3 2.65086 0.00025 -0.00168 0.00381 0.00213 2.65299 R4 2.05832 -0.00013 0.00043 0.00015 0.00058 2.05890 R5 2.05580 -0.00011 0.00142 -0.00015 0.00127 2.05707 R6 3.83482 -0.00130 -0.02674 -0.02799 -0.05473 3.78009 R7 2.05580 -0.00010 0.00143 -0.00015 0.00127 2.05707 R8 2.05833 -0.00013 0.00042 0.00015 0.00058 2.05890 R9 3.83461 -0.00130 -0.02688 -0.02819 -0.05507 3.77954 R10 2.06123 -0.00013 0.00153 -0.00031 0.00122 2.06245 R11 2.65086 0.00024 -0.00171 0.00382 0.00211 2.65297 R12 2.65084 0.00024 -0.00171 0.00378 0.00207 2.65291 R13 2.05833 -0.00013 0.00042 0.00016 0.00057 2.05890 R14 2.05580 -0.00010 0.00143 -0.00016 0.00128 2.05708 R15 2.05580 -0.00011 0.00143 -0.00016 0.00127 2.05707 R16 2.05832 -0.00013 0.00041 0.00016 0.00057 2.05890 A1 2.05477 0.00000 -0.00388 -0.00048 -0.00456 2.05021 A2 2.05475 0.00000 -0.00385 -0.00048 -0.00453 2.05023 A3 2.10539 -0.00006 -0.00076 -0.00086 -0.00177 2.10362 A4 2.07509 -0.00011 -0.00498 -0.00105 -0.00626 2.06884 A5 2.06846 -0.00005 -0.00256 -0.00155 -0.00424 2.06422 A6 1.79191 0.00008 0.00661 0.00191 0.00851 1.80042 A7 1.97648 -0.00007 -0.00372 -0.00308 -0.00699 1.96948 A8 1.77095 0.00022 0.01045 0.00320 0.01369 1.78464 A9 1.68423 0.00011 0.00208 0.00451 0.00661 1.69084 A10 2.06846 -0.00005 -0.00263 -0.00157 -0.00433 2.06413 A11 2.07505 -0.00011 -0.00493 -0.00105 -0.00620 2.06885 A12 1.79196 0.00008 0.00660 0.00193 0.00852 1.80048 A13 1.97646 -0.00007 -0.00371 -0.00310 -0.00700 1.96946 A14 1.68427 0.00011 0.00214 0.00454 0.00671 1.69098 A15 1.77097 0.00022 0.01040 0.00320 0.01364 1.78460 A16 2.05478 0.00000 -0.00394 -0.00048 -0.00463 2.05015 A17 2.05479 0.00000 -0.00395 -0.00048 -0.00464 2.05015 A18 2.10534 -0.00006 -0.00061 -0.00084 -0.00161 2.10373 A19 1.79199 0.00007 0.00652 0.00192 0.00842 1.80041 A20 1.77097 0.00022 0.01038 0.00321 0.01363 1.78459 A21 1.68423 0.00011 0.00220 0.00457 0.00679 1.69103 A22 2.07508 -0.00011 -0.00502 -0.00105 -0.00629 2.06879 A23 2.06844 -0.00005 -0.00251 -0.00158 -0.00421 2.06422 A24 1.97646 -0.00007 -0.00371 -0.00310 -0.00700 1.96945 A25 1.79192 0.00007 0.00660 0.00189 0.00848 1.80040 A26 1.68424 0.00011 0.00207 0.00450 0.00660 1.69083 A27 1.77093 0.00022 0.01047 0.00321 0.01372 1.78465 A28 2.06844 -0.00005 -0.00252 -0.00154 -0.00419 2.06426 A29 2.07512 -0.00011 -0.00506 -0.00105 -0.00633 2.06879 A30 1.97647 -0.00007 -0.00369 -0.00309 -0.00696 1.96951 D1 -0.35670 -0.00030 -0.02705 -0.00645 -0.03341 -0.39011 D2 -2.87647 0.00012 -0.00634 0.00430 -0.00208 -2.87855 D3 1.57895 -0.00004 -0.01197 -0.00170 -0.01368 1.56527 D4 -3.10105 -0.00015 -0.00218 -0.00131 -0.00342 -3.10447 D5 0.66236 0.00028 0.01853 0.00944 0.02791 0.69027 D6 -1.16541 0.00012 0.01290 0.00344 0.01632 -1.14909 D7 2.87636 -0.00012 0.00647 -0.00430 0.00222 2.87858 D8 0.35671 0.00031 0.02718 0.00651 0.03360 0.39031 D9 -1.57898 0.00004 0.01216 0.00175 0.01391 -1.56507 D10 -0.66247 -0.00028 -0.01840 -0.00944 -0.02778 -0.69025 D11 3.10107 0.00015 0.00230 0.00137 0.00360 3.10467 D12 1.16538 -0.00012 -0.01272 -0.00339 -0.01609 1.14929 D13 0.94502 0.00000 -0.00514 -0.00076 -0.00594 0.93908 D14 -1.17034 0.00000 -0.00492 -0.00113 -0.00607 -1.17641 D15 3.09934 -0.00001 -0.00395 0.00012 -0.00382 3.09551 D16 3.09931 0.00000 -0.00387 0.00013 -0.00374 3.09557 D17 0.98394 -0.00001 -0.00365 -0.00024 -0.00387 0.98008 D18 -1.02956 -0.00001 -0.00268 0.00101 -0.00162 -1.03118 D19 -1.17036 0.00000 -0.00488 -0.00113 -0.00602 -1.17638 D20 2.99746 0.00000 -0.00466 -0.00150 -0.00615 2.99131 D21 0.98395 -0.00001 -0.00369 -0.00024 -0.00390 0.98005 D22 -0.94492 0.00000 0.00480 0.00071 0.00555 -0.93937 D23 -3.09923 0.00001 0.00363 -0.00018 0.00345 -3.09579 D24 1.17045 0.00000 0.00462 0.00107 0.00570 1.17615 D25 1.17048 0.00000 0.00449 0.00107 0.00558 1.17606 D26 -0.98382 0.00001 0.00332 0.00018 0.00347 -0.98035 D27 -2.99733 0.00000 0.00430 0.00143 0.00573 -2.99160 D28 -3.09919 0.00000 0.00350 -0.00019 0.00330 -3.09588 D29 1.02969 0.00001 0.00233 -0.00108 0.00120 1.03089 D30 -0.98381 0.00001 0.00332 0.00017 0.00346 -0.98036 D31 -1.57897 0.00004 0.01220 0.00173 0.01393 -1.56505 D32 0.35675 0.00030 0.02710 0.00649 0.03351 0.39025 D33 2.87640 -0.00012 0.00645 -0.00434 0.00216 2.87856 D34 1.16539 -0.00012 -0.01279 -0.00339 -0.01616 1.14923 D35 3.10111 0.00015 0.00211 0.00138 0.00342 3.10453 D36 -0.66242 -0.00028 -0.01854 -0.00946 -0.02793 -0.69035 D37 1.57895 -0.00004 -0.01205 -0.00169 -0.01374 1.56521 D38 -2.87645 0.00012 -0.00642 0.00431 -0.00216 -2.87861 D39 -0.35670 -0.00030 -0.02710 -0.00644 -0.03345 -0.39015 D40 -1.16541 0.00012 0.01294 0.00343 0.01635 -1.14906 D41 0.66237 0.00028 0.01857 0.00942 0.02793 0.69030 D42 -3.10106 -0.00015 -0.00211 -0.00132 -0.00336 -3.10442 Item Value Threshold Converged? Maximum Force 0.001303 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.026661 0.001800 NO RMS Displacement 0.007807 0.001200 NO Predicted change in Energy=-1.251824D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.432356 -0.000934 0.269410 2 1 0 1.809482 -0.001161 1.293572 3 6 0 0.967645 -1.219669 -0.249793 4 1 0 1.322021 -2.146245 0.200692 5 1 0 0.824658 -1.300625 -1.325873 6 6 0 0.969085 1.218376 -0.249819 7 1 0 0.826202 1.299390 -1.325912 8 1 0 1.324703 2.144543 0.200529 9 6 0 -1.432351 0.001006 -0.269246 10 1 0 -1.809406 0.001350 -1.293444 11 6 0 -0.967504 1.219702 0.249996 12 1 0 -1.321869 2.146297 -0.200455 13 1 0 -0.824560 1.300636 1.326088 14 6 0 -0.969291 -1.218406 0.249821 15 1 0 -0.826405 -1.299712 1.325888 16 1 0 -1.324930 -2.144419 -0.200818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091390 0.000000 3 C 1.403867 2.139025 0.000000 4 H 2.149246 2.456296 1.089524 0.000000 5 H 2.145558 3.085445 1.088553 1.814620 0.000000 6 C 1.403900 2.139064 2.438045 3.412946 2.743012 7 H 2.145534 3.085445 2.742936 3.801152 2.600015 8 H 2.149280 2.456380 3.412946 4.290789 3.801201 9 C 2.914910 3.598873 2.692658 3.523932 2.811547 10 H 3.598825 4.448484 3.208132 4.080496 2.938450 11 C 2.692518 3.207991 3.153589 4.071112 3.470915 12 H 3.523795 4.080325 4.071123 5.057370 4.213718 13 H 2.811463 2.938351 3.470928 4.213706 4.064403 14 C 2.692682 3.208221 2.000335 2.472531 2.389106 15 H 2.811578 2.938567 2.389099 2.568738 3.123755 16 H 3.523957 4.080600 2.472542 2.677231 2.568749 6 7 8 9 10 6 C 0.000000 7 H 1.088556 0.000000 8 H 1.089524 1.814610 0.000000 9 C 2.692445 2.811299 3.523746 0.000000 10 H 3.207852 2.938093 4.080180 1.091399 0.000000 11 C 2.000048 2.388978 2.472244 1.403892 2.139016 12 H 2.472234 2.568679 2.676776 2.149235 2.456241 13 H 2.389019 3.123799 2.568734 2.145586 3.085452 14 C 3.153546 3.470739 4.071151 1.403860 2.138987 15 H 3.470937 4.064293 4.213857 2.145575 3.085442 16 H 4.071032 4.213434 5.057354 2.149203 2.456191 11 12 13 14 15 11 C 0.000000 12 H 1.089523 0.000000 13 H 1.088557 1.814605 0.000000 14 C 2.438109 3.412959 2.743150 0.000000 15 H 2.743155 3.801340 2.600348 1.088553 0.000000 16 H 3.412960 4.290718 3.801344 1.089521 1.814633 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433356 0.000426 -0.264040 2 1 0 -1.814279 0.000590 -1.286796 3 6 0 -0.967881 -1.218767 0.253400 4 1 0 -1.324807 -2.144991 -0.195794 5 1 0 -0.820981 -1.299893 1.328940 6 6 0 -0.967002 1.219278 0.253502 7 1 0 -0.820051 1.300121 1.329059 8 1 0 -1.323407 2.145797 -0.195497 9 6 0 1.433330 -0.000375 0.263984 10 1 0 1.814183 -0.000424 1.286776 11 6 0 0.967719 1.218778 -0.253495 12 1 0 1.324634 2.145022 0.195665 13 1 0 0.820861 1.299883 -1.329047 14 6 0 0.967189 -1.219330 -0.253396 15 1 0 0.820233 -1.300465 -1.328929 16 1 0 1.323616 -2.145696 0.195894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5103476 4.0103687 2.4371174 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0216183328 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state opt1 DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000003 -0.001383 0.000174 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556887280 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000715377 -0.000016173 0.001795891 2 1 0.000336013 0.000001282 -0.000552916 3 6 -0.001440830 -0.000675072 -0.001043657 4 1 -0.000273930 0.000013959 0.000055494 5 1 0.000461763 -0.000005922 0.000172001 6 6 -0.001475606 0.000689339 -0.001040446 7 1 0.000465864 0.000009114 0.000171612 8 1 -0.000268418 -0.000014874 0.000055194 9 6 -0.000723897 -0.000015711 -0.001810489 10 1 -0.000337557 0.000000771 0.000557812 11 6 0.001484816 0.000689880 0.001041739 12 1 0.000268018 -0.000012797 -0.000053232 13 1 -0.000465128 0.000004431 -0.000172076 14 6 0.001441783 -0.000673281 0.001049154 15 1 -0.000463337 -0.000004870 -0.000172569 16 1 0.000275067 0.000009924 -0.000053511 ------------------------------------------------------------------- Cartesian Forces: Max 0.001810489 RMS 0.000713336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001003656 RMS 0.000289253 Search for a local minimum. Step number 4 out of a maximum of 98 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= -1.55D-04 DEPred=-1.25D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 7.4123D-01 3.9855D-01 Trust test= 1.24D+00 RLast= 1.33D-01 DXMaxT set to 4.41D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00786 0.00952 0.01624 0.02319 0.02957 Eigenvalues --- 0.03471 0.04326 0.05822 0.05833 0.05839 Eigenvalues --- 0.06266 0.06701 0.06955 0.07070 0.07364 Eigenvalues --- 0.08029 0.08046 0.08066 0.08242 0.09425 Eigenvalues --- 0.10275 0.10523 0.11711 0.14405 0.14740 Eigenvalues --- 0.14945 0.17124 0.22098 0.36483 0.36483 Eigenvalues --- 0.36484 0.36501 0.36538 0.36615 0.36699 Eigenvalues --- 0.36700 0.36700 0.37857 0.43307 0.44795 Eigenvalues --- 0.47446 0.58586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.70666809D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.66501 -1.60419 0.93919 Iteration 1 RMS(Cart)= 0.00409866 RMS(Int)= 0.00003412 Iteration 2 RMS(Cart)= 0.00002741 RMS(Int)= 0.00002177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06243 -0.00040 0.00003 -0.00042 -0.00039 2.06204 R2 2.65292 0.00098 0.00225 0.00086 0.00311 2.65604 R3 2.65299 0.00100 0.00227 0.00091 0.00318 2.65617 R4 2.05890 -0.00008 0.00017 0.00018 0.00035 2.05925 R5 2.05707 -0.00023 0.00012 0.00017 0.00029 2.05736 R6 3.78009 -0.00066 -0.02282 -0.01027 -0.03310 3.74699 R7 2.05707 -0.00023 0.00012 0.00017 0.00029 2.05737 R8 2.05890 -0.00008 0.00017 0.00018 0.00035 2.05925 R9 3.77954 -0.00068 -0.02297 -0.01058 -0.03356 3.74599 R10 2.06245 -0.00040 0.00003 -0.00042 -0.00039 2.06206 R11 2.65297 0.00100 0.00227 0.00092 0.00319 2.65616 R12 2.65291 0.00099 0.00225 0.00087 0.00311 2.65602 R13 2.05890 -0.00008 0.00017 0.00018 0.00035 2.05925 R14 2.05708 -0.00023 0.00012 0.00017 0.00029 2.05737 R15 2.05707 -0.00023 0.00012 0.00017 0.00029 2.05736 R16 2.05890 -0.00008 0.00017 0.00018 0.00035 2.05925 A1 2.05021 0.00012 -0.00106 0.00172 0.00071 2.05092 A2 2.05023 0.00011 -0.00106 0.00170 0.00070 2.05092 A3 2.10362 -0.00022 -0.00079 -0.00457 -0.00538 2.09824 A4 2.06884 -0.00003 -0.00163 -0.00185 -0.00347 2.06537 A5 2.06422 0.00001 -0.00152 -0.00149 -0.00308 2.06114 A6 1.80042 -0.00001 0.00230 0.00277 0.00510 1.80552 A7 1.96948 -0.00003 -0.00276 -0.00104 -0.00383 1.96565 A8 1.78464 -0.00021 0.00380 -0.00013 0.00365 1.78829 A9 1.69084 0.00031 0.00334 0.00447 0.00781 1.69865 A10 2.06413 0.00001 -0.00154 -0.00150 -0.00311 2.06102 A11 2.06885 -0.00003 -0.00162 -0.00189 -0.00351 2.06534 A12 1.80048 -0.00001 0.00232 0.00283 0.00517 1.80565 A13 1.96946 -0.00003 -0.00277 -0.00106 -0.00387 1.96560 A14 1.69098 0.00032 0.00338 0.00452 0.00789 1.69887 A15 1.78460 -0.00020 0.00379 -0.00010 0.00368 1.78828 A16 2.05015 0.00012 -0.00108 0.00173 0.00071 2.05086 A17 2.05015 0.00012 -0.00108 0.00174 0.00071 2.05086 A18 2.10373 -0.00023 -0.00076 -0.00461 -0.00539 2.09834 A19 1.80041 -0.00001 0.00229 0.00285 0.00517 1.80559 A20 1.78459 -0.00021 0.00379 -0.00010 0.00368 1.78828 A21 1.69103 0.00031 0.00340 0.00450 0.00790 1.69893 A22 2.06879 -0.00003 -0.00164 -0.00188 -0.00350 2.06528 A23 2.06422 0.00001 -0.00153 -0.00154 -0.00313 2.06109 A24 1.96945 -0.00003 -0.00277 -0.00106 -0.00386 1.96559 A25 1.80040 -0.00001 0.00229 0.00278 0.00510 1.80550 A26 1.69083 0.00031 0.00334 0.00447 0.00780 1.69864 A27 1.78465 -0.00021 0.00381 -0.00014 0.00365 1.78831 A28 2.06426 0.00001 -0.00151 -0.00150 -0.00308 2.06118 A29 2.06879 -0.00003 -0.00164 -0.00183 -0.00346 2.06533 A30 1.96951 -0.00003 -0.00276 -0.00104 -0.00383 1.96568 D1 -0.39011 0.00021 -0.00849 -0.00004 -0.00853 -0.39864 D2 -2.87855 0.00031 0.00183 0.00733 0.00915 -2.86940 D3 1.56527 -0.00007 -0.00302 0.00082 -0.00220 1.56308 D4 -3.10447 0.00014 -0.00117 0.00244 0.00127 -3.10321 D5 0.69027 0.00024 0.00915 0.00981 0.01894 0.70921 D6 -1.14909 -0.00014 0.00430 0.00330 0.00760 -1.14149 D7 2.87858 -0.00031 -0.00181 -0.00741 -0.00921 2.86937 D8 0.39031 -0.00021 0.00855 0.00009 0.00864 0.39895 D9 -1.56507 0.00007 0.00308 -0.00082 0.00226 -1.56282 D10 -0.69025 -0.00024 -0.00913 -0.00989 -0.01900 -0.70925 D11 3.10467 -0.00014 0.00123 -0.00239 -0.00115 3.10352 D12 1.14929 0.00014 -0.00425 -0.00329 -0.00754 1.14175 D13 0.93908 0.00026 -0.00134 0.00260 0.00127 0.94035 D14 -1.17641 0.00014 -0.00154 0.00187 0.00033 -1.17608 D15 3.09551 0.00014 -0.00054 0.00168 0.00113 3.09665 D16 3.09557 0.00013 -0.00052 0.00166 0.00113 3.09670 D17 0.98008 0.00002 -0.00072 0.00092 0.00019 0.98027 D18 -1.03118 0.00001 0.00029 0.00073 0.00099 -1.03019 D19 -1.17638 0.00014 -0.00153 0.00186 0.00033 -1.17605 D20 2.99131 0.00003 -0.00173 0.00113 -0.00061 2.99070 D21 0.98005 0.00002 -0.00072 0.00093 0.00019 0.98025 D22 -0.93937 -0.00026 0.00125 -0.00256 -0.00131 -0.94068 D23 -3.09579 -0.00013 0.00045 -0.00163 -0.00117 -3.09696 D24 1.17615 -0.00014 0.00145 -0.00183 -0.00038 1.17578 D25 1.17606 -0.00014 0.00143 -0.00179 -0.00036 1.17570 D26 -0.98035 -0.00001 0.00062 -0.00086 -0.00022 -0.98057 D27 -2.99160 -0.00003 0.00163 -0.00106 0.00058 -2.99102 D28 -3.09588 -0.00013 0.00042 -0.00159 -0.00117 -3.09705 D29 1.03089 0.00000 -0.00039 -0.00066 -0.00103 1.02986 D30 -0.98036 -0.00002 0.00062 -0.00086 -0.00023 -0.98059 D31 -1.56505 0.00007 0.00307 -0.00083 0.00224 -1.56281 D32 0.39025 -0.00021 0.00852 0.00011 0.00863 0.39889 D33 2.87856 -0.00031 -0.00184 -0.00741 -0.00924 2.86932 D34 1.14923 0.00014 -0.00425 -0.00328 -0.00753 1.14170 D35 3.10453 -0.00013 0.00120 -0.00234 -0.00113 3.10340 D36 -0.69035 -0.00024 -0.00916 -0.00986 -0.01900 -0.70935 D37 1.56521 -0.00006 -0.00302 0.00085 -0.00217 1.56304 D38 -2.87861 0.00031 0.00182 0.00735 0.00916 -2.86945 D39 -0.39015 0.00021 -0.00849 -0.00001 -0.00850 -0.39865 D40 -1.14906 -0.00014 0.00431 0.00329 0.00760 -1.14147 D41 0.69030 0.00024 0.00915 0.00980 0.01893 0.70923 D42 -3.10442 0.00014 -0.00116 0.00244 0.00127 -3.10316 Item Value Threshold Converged? Maximum Force 0.001004 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.016493 0.001800 NO RMS Displacement 0.004100 0.001200 NO Predicted change in Energy=-3.138273D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431313 -0.000931 0.269800 2 1 0 1.809424 -0.001146 1.293382 3 6 0 0.959046 -1.219230 -0.248065 4 1 0 1.317245 -2.145482 0.200507 5 1 0 0.823960 -1.300454 -1.325300 6 6 0 0.960369 1.217948 -0.248086 7 1 0 0.825446 1.299211 -1.325345 8 1 0 1.319837 2.143792 0.200316 9 6 0 -1.431304 0.001006 -0.269646 10 1 0 -1.809366 0.001361 -1.293253 11 6 0 -0.958776 1.219261 0.248257 12 1 0 -1.316998 2.145543 -0.200234 13 1 0 -0.823804 1.300432 1.325518 14 6 0 -0.960696 -1.217979 0.248094 15 1 0 -0.825704 -1.299536 1.325316 16 1 0 -1.320156 -2.143670 -0.200622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091186 0.000000 3 C 1.405515 2.140777 0.000000 4 H 2.148700 2.456581 1.089709 0.000000 5 H 2.145223 3.084937 1.088707 1.812592 0.000000 6 C 1.405582 2.140843 2.437178 3.411929 2.742508 7 H 2.145211 3.084942 2.742430 3.799473 2.599665 8 H 2.148742 2.456674 3.411910 4.289275 3.799504 9 C 2.913003 3.597968 2.683880 3.518945 2.809701 10 H 3.597936 4.448182 3.200994 4.076266 2.937712 11 C 2.683628 3.200720 3.141753 4.062517 3.464562 12 H 3.518736 4.075988 4.062555 5.051012 4.210032 13 H 2.809563 2.937521 3.464594 4.209995 4.062828 14 C 2.683912 3.201074 1.982822 2.459988 2.380623 15 H 2.809736 2.937811 2.380610 2.563796 3.122043 16 H 3.518978 4.076362 2.460000 2.667731 2.563814 6 7 8 9 10 6 C 0.000000 7 H 1.088712 0.000000 8 H 1.089710 1.812562 0.000000 9 C 2.683564 2.809405 3.518689 0.000000 10 H 3.200608 2.937291 4.075865 1.091194 0.000000 11 C 1.982291 2.380349 2.459499 1.405579 2.140803 12 H 2.459496 2.563634 2.667086 2.148702 2.456549 13 H 2.380401 3.122035 2.563696 2.145253 3.084944 14 C 3.141723 3.464427 4.062588 1.405507 2.140743 15 H 3.464589 4.062731 4.210164 2.145242 3.084936 16 H 4.062452 4.209754 5.051004 2.148663 2.456486 11 12 13 14 15 11 C 0.000000 12 H 1.089709 0.000000 13 H 1.088713 1.812560 0.000000 14 C 2.437240 3.411924 2.742622 0.000000 15 H 2.742645 3.799637 2.599968 1.088706 0.000000 16 H 3.411948 4.289213 3.799645 1.089707 1.812603 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432823 0.000376 -0.261660 2 1 0 -1.816708 0.000539 -1.283090 3 6 0 -0.958753 -1.218370 0.253498 4 1 0 -1.320328 -2.144280 -0.193068 5 1 0 -0.817661 -1.299752 1.329951 6 6 0 -0.957846 1.218808 0.253590 7 1 0 -0.816767 1.299914 1.330071 8 1 0 -1.318993 2.144994 -0.192751 9 6 0 1.432796 -0.000323 0.261610 10 1 0 1.816633 -0.000346 1.283067 11 6 0 0.958466 1.218380 -0.253584 12 1 0 1.320063 2.144320 0.192902 13 1 0 0.817487 1.299707 -1.330063 14 6 0 0.958156 -1.218861 -0.253494 15 1 0 0.817008 -1.300261 -1.329939 16 1 0 1.319297 -2.144894 0.193161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5146174 4.0415909 2.4489152 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3548476411 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state opt1 DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000977 -0.000018 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.556951916 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100613 -0.000026841 0.001354811 2 1 0.000290579 0.000001418 -0.000447187 3 6 -0.000610436 -0.000574159 -0.000868533 4 1 -0.000307585 -0.000054101 0.000095369 5 1 0.000240222 0.000016796 0.000146597 6 6 -0.000679429 0.000598346 -0.000863472 7 1 0.000249918 -0.000013792 0.000144216 8 1 -0.000299643 0.000053457 0.000094373 9 6 -0.000109820 -0.000024896 -0.001366518 10 1 -0.000291280 0.000000944 0.000451083 11 6 0.000685263 0.000596140 0.000864170 12 1 0.000299894 0.000055107 -0.000092349 13 1 -0.000247941 -0.000017477 -0.000144918 14 6 0.000613142 -0.000571535 0.000872371 15 1 -0.000241978 0.000017820 -0.000146550 16 1 0.000308482 -0.000057227 -0.000093464 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366518 RMS 0.000480870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000790426 RMS 0.000218629 Search for a local minimum. Step number 5 out of a maximum of 98 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= -6.46D-05 DEPred=-3.14D-05 R= 2.06D+00 TightC=F SS= 1.41D+00 RLast= 7.22D-02 DXNew= 7.4123D-01 2.1658D-01 Trust test= 2.06D+00 RLast= 7.22D-02 DXMaxT set to 4.41D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00789 0.00829 0.01623 0.02322 0.02517 Eigenvalues --- 0.03476 0.04303 0.05785 0.05818 0.05824 Eigenvalues --- 0.06281 0.06694 0.06933 0.07118 0.07147 Eigenvalues --- 0.08043 0.08063 0.08076 0.08245 0.08725 Eigenvalues --- 0.09458 0.10534 0.11762 0.14342 0.14679 Eigenvalues --- 0.15226 0.17118 0.22099 0.36483 0.36483 Eigenvalues --- 0.36484 0.36501 0.36526 0.36591 0.36699 Eigenvalues --- 0.36700 0.36700 0.36954 0.43306 0.44771 Eigenvalues --- 0.47446 0.53763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.08826421D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98983 -0.88090 -1.07107 0.96213 Iteration 1 RMS(Cart)= 0.00460167 RMS(Int)= 0.00006175 Iteration 2 RMS(Cart)= 0.00001724 RMS(Int)= 0.00005945 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06204 -0.00032 -0.00103 -0.00022 -0.00125 2.06079 R2 2.65604 0.00076 0.00419 -0.00063 0.00356 2.65960 R3 2.65617 0.00079 0.00425 -0.00054 0.00372 2.65988 R4 2.05925 -0.00002 0.00019 0.00014 0.00032 2.05957 R5 2.05736 -0.00018 -0.00031 0.00008 -0.00023 2.05713 R6 3.74699 -0.00043 -0.02482 -0.00206 -0.02688 3.72011 R7 2.05737 -0.00017 -0.00031 0.00009 -0.00022 2.05715 R8 2.05925 -0.00001 0.00019 0.00014 0.00033 2.05959 R9 3.74599 -0.00047 -0.02523 -0.00266 -0.02789 3.71809 R10 2.06206 -0.00032 -0.00105 -0.00022 -0.00127 2.06079 R11 2.65616 0.00079 0.00427 -0.00055 0.00373 2.65988 R12 2.65602 0.00076 0.00420 -0.00063 0.00357 2.65959 R13 2.05925 -0.00001 0.00020 0.00014 0.00033 2.05959 R14 2.05737 -0.00018 -0.00031 0.00009 -0.00022 2.05715 R15 2.05736 -0.00018 -0.00032 0.00009 -0.00023 2.05713 R16 2.05925 -0.00001 0.00020 0.00013 0.00033 2.05957 A1 2.05092 0.00005 0.00222 -0.00011 0.00228 2.05320 A2 2.05092 0.00004 0.00220 -0.00013 0.00225 2.05317 A3 2.09824 -0.00005 -0.00512 0.00029 -0.00475 2.09349 A4 2.06537 0.00007 -0.00152 0.00029 -0.00109 2.06428 A5 2.06114 0.00000 -0.00218 -0.00014 -0.00231 2.05883 A6 1.80552 -0.00007 0.00254 0.00010 0.00267 1.80820 A7 1.96565 -0.00001 -0.00262 0.00046 -0.00206 1.96359 A8 1.78829 -0.00023 -0.00033 -0.00088 -0.00125 1.78704 A9 1.69865 0.00021 0.00737 -0.00020 0.00716 1.70581 A10 2.06102 0.00000 -0.00218 -0.00019 -0.00238 2.05864 A11 2.06534 0.00007 -0.00158 0.00022 -0.00122 2.06412 A12 1.80565 -0.00006 0.00261 0.00021 0.00285 1.80850 A13 1.96560 -0.00001 -0.00266 0.00042 -0.00215 1.96344 A14 1.69887 0.00021 0.00742 -0.00007 0.00734 1.70621 A15 1.78828 -0.00023 -0.00028 -0.00085 -0.00117 1.78711 A16 2.05086 0.00005 0.00225 -0.00012 0.00231 2.05317 A17 2.05086 0.00005 0.00226 -0.00011 0.00233 2.05319 A18 2.09834 -0.00006 -0.00519 0.00027 -0.00484 2.09350 A19 1.80559 -0.00006 0.00265 0.00023 0.00291 1.80849 A20 1.78828 -0.00023 -0.00027 -0.00086 -0.00116 1.78712 A21 1.69893 0.00021 0.00742 -0.00010 0.00731 1.70623 A22 2.06528 0.00007 -0.00154 0.00023 -0.00118 2.06411 A23 2.06109 -0.00001 -0.00226 -0.00019 -0.00245 2.05864 A24 1.96559 -0.00001 -0.00265 0.00042 -0.00215 1.96344 A25 1.80550 -0.00006 0.00254 0.00012 0.00269 1.80819 A26 1.69864 0.00020 0.00737 -0.00019 0.00716 1.70580 A27 1.78831 -0.00023 -0.00033 -0.00089 -0.00126 1.78705 A28 2.06118 0.00000 -0.00219 -0.00015 -0.00234 2.05884 A29 2.06533 0.00007 -0.00148 0.00029 -0.00105 2.06428 A30 1.96568 -0.00001 -0.00264 0.00046 -0.00208 1.96360 D1 -0.39864 0.00026 0.00198 0.00148 0.00341 -0.39523 D2 -2.86940 0.00017 0.01212 0.00037 0.01251 -2.85689 D3 1.56308 -0.00003 0.00256 0.00060 0.00317 1.56624 D4 -3.10321 0.00014 0.00201 0.00139 0.00335 -3.09985 D5 0.70921 0.00006 0.01215 0.00028 0.01246 0.72167 D6 -1.14149 -0.00015 0.00259 0.00051 0.00311 -1.13838 D7 2.86937 -0.00018 -0.01224 -0.00051 -0.01277 2.85659 D8 0.39895 -0.00025 -0.00192 -0.00134 -0.00321 0.39574 D9 -1.56282 0.00004 -0.00257 -0.00054 -0.00312 -1.56594 D10 -0.70925 -0.00006 -0.01226 -0.00042 -0.01271 -0.72196 D11 3.10352 -0.00013 -0.00194 -0.00125 -0.00314 3.10037 D12 1.14175 0.00015 -0.00260 -0.00045 -0.00306 1.13869 D13 0.94035 0.00012 0.00328 -0.00047 0.00284 0.94319 D14 -1.17608 0.00007 0.00222 -0.00027 0.00195 -1.17413 D15 3.09665 0.00008 0.00276 -0.00048 0.00227 3.09892 D16 3.09670 0.00007 0.00272 -0.00049 0.00222 3.09893 D17 0.98027 0.00002 0.00167 -0.00029 0.00133 0.98160 D18 -1.03019 0.00003 0.00220 -0.00050 0.00165 -1.02854 D19 -1.17605 0.00007 0.00221 -0.00028 0.00193 -1.17412 D20 2.99070 0.00001 0.00115 -0.00008 0.00104 2.99174 D21 0.98025 0.00002 0.00169 -0.00029 0.00135 0.98160 D22 -0.94068 -0.00011 -0.00319 0.00047 -0.00276 -0.94344 D23 -3.09696 -0.00007 -0.00268 0.00049 -0.00218 -3.09914 D24 1.17578 -0.00007 -0.00215 0.00030 -0.00186 1.17392 D25 1.17570 -0.00006 -0.00208 0.00030 -0.00178 1.17392 D26 -0.98057 -0.00002 -0.00157 0.00032 -0.00120 -0.98178 D27 -2.99102 -0.00001 -0.00104 0.00013 -0.00088 -2.99190 D28 -3.09705 -0.00007 -0.00262 0.00051 -0.00210 -3.09915 D29 1.02986 -0.00003 -0.00210 0.00053 -0.00152 1.02834 D30 -0.98059 -0.00002 -0.00158 0.00033 -0.00120 -0.98179 D31 -1.56281 0.00004 -0.00261 -0.00053 -0.00315 -1.56595 D32 0.39889 -0.00025 -0.00190 -0.00132 -0.00317 0.39572 D33 2.86932 -0.00018 -0.01226 -0.00048 -0.01276 2.85656 D34 1.14170 0.00016 -0.00256 -0.00045 -0.00302 1.13869 D35 3.10340 -0.00013 -0.00184 -0.00125 -0.00304 3.10036 D36 -0.70935 -0.00006 -0.01221 -0.00040 -0.01263 -0.72199 D37 1.56304 -0.00003 0.00262 0.00059 0.00322 1.56626 D38 -2.86945 0.00017 0.01217 0.00037 0.01257 -2.85688 D39 -0.39865 0.00026 0.00204 0.00146 0.00344 -0.39520 D40 -1.14147 -0.00015 0.00257 0.00051 0.00309 -1.13837 D41 0.70923 0.00006 0.01212 0.00030 0.01244 0.72167 D42 -3.10316 0.00014 0.00199 0.00139 0.00332 -3.09984 Item Value Threshold Converged? Maximum Force 0.000790 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.015640 0.001800 NO RMS Displacement 0.004603 0.001200 NO Predicted change in Energy=-2.154770D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429164 -0.000944 0.271415 2 1 0 1.812439 -0.001160 1.292365 3 6 0 0.951950 -1.219217 -0.247088 4 1 0 1.309145 -2.146279 0.201028 5 1 0 0.823698 -1.299843 -1.325081 6 6 0 0.953037 1.217957 -0.247021 7 1 0 0.825184 1.298715 -1.325062 8 1 0 1.311576 2.144562 0.200980 9 6 0 -1.429177 0.000982 -0.271324 10 1 0 -1.812462 0.001330 -1.292270 11 6 0 -0.951419 1.219226 0.247162 12 1 0 -1.308722 2.146319 -0.200816 13 1 0 -0.823478 1.299777 1.325208 14 6 0 -0.953605 -1.217959 0.247111 15 1 0 -0.825452 -1.298828 1.325097 16 1 0 -1.312042 -2.144510 -0.201067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090522 0.000000 3 C 1.407397 2.143366 0.000000 4 H 2.149841 2.458832 1.089880 0.000000 5 H 2.145350 3.084673 1.088585 1.811386 0.000000 6 C 1.407549 2.143484 2.437175 3.412571 2.741945 7 H 2.145378 3.084683 2.741912 3.798835 2.598559 8 H 2.149880 2.458883 3.412492 4.290841 3.798791 9 C 2.909413 3.599055 2.675676 3.511730 2.806777 10 H 3.599063 4.451994 3.197517 4.072664 2.939977 11 C 2.675179 3.196983 3.132588 4.054491 3.459581 12 H 3.511376 4.072210 4.054579 5.043917 4.205618 13 H 2.806556 2.939655 3.459710 4.205610 4.061434 14 C 2.675688 3.197523 1.968598 2.446209 2.374300 15 H 2.806785 2.939979 2.374292 2.556992 3.121400 16 H 3.511742 4.072674 2.446211 2.651849 2.557002 6 7 8 9 10 6 C 0.000000 7 H 1.088596 0.000000 8 H 1.089886 1.811308 0.000000 9 C 2.675175 2.806531 3.511371 0.000000 10 H 3.196985 2.939636 4.072205 1.090523 0.000000 11 C 1.967529 2.373715 2.445306 1.407550 2.143483 12 H 2.445311 2.556543 2.650925 2.149872 2.458863 13 H 2.373733 3.121221 2.556561 2.145379 3.084679 14 C 3.132594 3.459692 4.054593 1.407395 2.143361 15 H 3.459593 4.061425 4.205646 2.145355 3.084674 16 H 4.054490 4.205580 5.043922 2.149836 2.458816 11 12 13 14 15 11 C 0.000000 12 H 1.089885 0.000000 13 H 1.088596 1.811310 0.000000 14 C 2.437187 3.412494 2.741938 0.000000 15 H 2.741972 3.798815 2.598605 1.088585 0.000000 16 H 3.412577 4.290831 3.798859 1.089880 1.811388 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431177 -0.000047 -0.260602 2 1 0 -1.822129 0.000003 -1.278637 3 6 0 -0.950838 -1.218632 0.254269 4 1 0 -1.311980 -2.145458 -0.191162 5 1 0 -0.814521 -1.299364 1.331264 6 6 0 -0.950392 1.218543 0.254256 7 1 0 -0.814373 1.299195 1.331305 8 1 0 -1.311711 2.145383 -0.191015 9 6 0 1.431171 0.000070 0.260595 10 1 0 1.822134 0.000152 1.278626 11 6 0 0.950289 1.218626 -0.254255 12 1 0 1.311538 2.145483 0.191037 13 1 0 0.814283 1.299283 -1.331306 14 6 0 0.950942 -1.218561 -0.254267 15 1 0 0.814623 -1.299323 -1.331259 16 1 0 1.312162 -2.145348 0.191181 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5146955 4.0704265 2.4593148 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6238825044 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state opt1 DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000854 -0.000143 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.556982945 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044838 -0.000048443 -0.000002831 2 1 0.000023368 0.000000633 -0.000006797 3 6 0.000055753 0.000023910 0.000002578 4 1 -0.000020028 0.000016782 0.000016379 5 1 0.000000729 -0.000012150 0.000013393 6 6 -0.000084703 0.000022881 0.000009447 7 1 0.000021347 0.000012762 0.000007304 8 1 -0.000009551 -0.000016527 0.000012442 9 6 -0.000047103 -0.000046523 0.000002000 10 1 -0.000022793 0.000000666 0.000006809 11 6 0.000082698 0.000020119 -0.000009287 12 1 0.000009931 -0.000015970 -0.000011883 13 1 -0.000019949 0.000012918 -0.000007771 14 6 -0.000053062 0.000024393 -0.000002761 15 1 -0.000001383 -0.000011861 -0.000013035 16 1 0.000019908 0.000016413 -0.000015986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084703 RMS 0.000027748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047831 RMS 0.000013588 Search for a local minimum. Step number 6 out of a maximum of 98 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= -3.10D-05 DEPred=-2.15D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 5.84D-02 DXNew= 7.4123D-01 1.7528D-01 Trust test= 1.44D+00 RLast= 5.84D-02 DXMaxT set to 4.41D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00792 0.00898 0.01656 0.02041 0.02323 Eigenvalues --- 0.03475 0.04293 0.05819 0.05827 0.05864 Eigenvalues --- 0.06280 0.06491 0.06692 0.06911 0.07147 Eigenvalues --- 0.07825 0.08054 0.08075 0.08082 0.08370 Eigenvalues --- 0.09471 0.10547 0.11787 0.14329 0.14668 Eigenvalues --- 0.15004 0.17096 0.22096 0.36283 0.36483 Eigenvalues --- 0.36483 0.36484 0.36501 0.36628 0.36699 Eigenvalues --- 0.36700 0.36700 0.37208 0.43294 0.44746 Eigenvalues --- 0.47446 0.51556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.87237947D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01201 0.03933 -0.08695 0.09465 -0.05904 Iteration 1 RMS(Cart)= 0.00030942 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06079 0.00000 -0.00003 0.00001 -0.00002 2.06077 R2 2.65960 -0.00002 0.00007 -0.00002 0.00005 2.65965 R3 2.65988 0.00003 0.00008 0.00010 0.00018 2.66006 R4 2.05957 -0.00002 0.00001 -0.00004 -0.00002 2.05955 R5 2.05713 -0.00001 0.00001 -0.00003 -0.00002 2.05711 R6 3.72011 0.00005 -0.00093 0.00039 -0.00054 3.71957 R7 2.05715 -0.00001 0.00001 -0.00002 -0.00001 2.05714 R8 2.05959 -0.00001 0.00002 -0.00003 -0.00002 2.05957 R9 3.71809 -0.00003 -0.00095 -0.00046 -0.00141 3.71668 R10 2.06079 0.00000 -0.00003 0.00001 -0.00002 2.06077 R11 2.65988 0.00003 0.00008 0.00010 0.00018 2.66006 R12 2.65959 -0.00002 0.00007 -0.00002 0.00005 2.65965 R13 2.05959 -0.00001 0.00001 -0.00003 -0.00002 2.05957 R14 2.05715 -0.00001 0.00001 -0.00002 -0.00001 2.05714 R15 2.05713 -0.00001 0.00001 -0.00003 -0.00002 2.05711 R16 2.05957 -0.00001 0.00001 -0.00004 -0.00002 2.05955 A1 2.05320 0.00001 0.00010 -0.00009 0.00001 2.05320 A2 2.05317 0.00000 0.00010 -0.00011 -0.00001 2.05316 A3 2.09349 -0.00002 -0.00029 0.00017 -0.00013 2.09336 A4 2.06428 -0.00001 -0.00013 -0.00004 -0.00017 2.06412 A5 2.05883 0.00001 -0.00012 0.00016 0.00004 2.05887 A6 1.80820 0.00001 0.00020 0.00007 0.00027 1.80847 A7 1.96359 0.00000 -0.00009 0.00002 -0.00008 1.96352 A8 1.78704 0.00000 0.00002 -0.00008 -0.00006 1.78698 A9 1.70581 -0.00002 0.00032 -0.00022 0.00010 1.70591 A10 2.05864 0.00000 -0.00012 0.00008 -0.00004 2.05860 A11 2.06412 -0.00001 -0.00013 -0.00012 -0.00025 2.06387 A12 1.80850 0.00002 0.00021 0.00021 0.00042 1.80892 A13 1.96344 0.00000 -0.00009 -0.00005 -0.00015 1.96330 A14 1.70621 0.00000 0.00032 -0.00004 0.00029 1.70650 A15 1.78711 -0.00001 0.00002 -0.00005 -0.00003 1.78708 A16 2.05317 0.00001 0.00010 -0.00010 0.00000 2.05316 A17 2.05319 0.00001 0.00010 -0.00009 0.00001 2.05320 A18 2.09350 -0.00002 -0.00030 0.00016 -0.00014 2.09337 A19 1.80849 0.00002 0.00021 0.00021 0.00042 1.80892 A20 1.78712 -0.00001 0.00002 -0.00005 -0.00003 1.78709 A21 1.70623 0.00000 0.00032 -0.00005 0.00027 1.70650 A22 2.06411 -0.00001 -0.00013 -0.00011 -0.00024 2.06386 A23 2.05864 0.00000 -0.00012 0.00008 -0.00004 2.05860 A24 1.96344 0.00000 -0.00009 -0.00005 -0.00015 1.96330 A25 1.80819 0.00001 0.00020 0.00008 0.00028 1.80847 A26 1.70580 -0.00002 0.00032 -0.00021 0.00010 1.70590 A27 1.78705 0.00000 0.00002 -0.00008 -0.00006 1.78698 A28 2.05884 0.00001 -0.00012 0.00015 0.00003 2.05887 A29 2.06428 -0.00001 -0.00013 -0.00004 -0.00017 2.06411 A30 1.96360 0.00000 -0.00009 0.00002 -0.00008 1.96352 D1 -0.39523 0.00001 -0.00007 0.00041 0.00034 -0.39489 D2 -2.85689 0.00000 0.00049 0.00019 0.00068 -2.85621 D3 1.56624 0.00001 0.00003 0.00034 0.00037 1.56661 D4 -3.09985 0.00002 0.00016 0.00051 0.00067 -3.09919 D5 0.72167 0.00001 0.00072 0.00028 0.00100 0.72267 D6 -1.13838 0.00002 0.00026 0.00044 0.00069 -1.13769 D7 2.85659 -0.00001 -0.00050 -0.00036 -0.00085 2.85574 D8 0.39574 0.00000 0.00008 -0.00021 -0.00013 0.39561 D9 -1.56594 0.00000 -0.00003 -0.00023 -0.00026 -1.56620 D10 -0.72196 -0.00002 -0.00073 -0.00045 -0.00117 -0.72313 D11 3.10037 -0.00001 -0.00015 -0.00030 -0.00045 3.09992 D12 1.13869 -0.00001 -0.00026 -0.00033 -0.00058 1.13811 D13 0.94319 0.00001 0.00015 -0.00036 -0.00021 0.94298 D14 -1.17413 0.00000 0.00010 -0.00047 -0.00037 -1.17450 D15 3.09892 0.00000 0.00010 -0.00040 -0.00030 3.09862 D16 3.09893 0.00000 0.00009 -0.00040 -0.00031 3.09862 D17 0.98160 -0.00001 0.00005 -0.00051 -0.00046 0.98114 D18 -1.02854 0.00000 0.00004 -0.00044 -0.00040 -1.02893 D19 -1.17412 0.00000 0.00010 -0.00047 -0.00037 -1.17450 D20 2.99174 -0.00001 0.00005 -0.00058 -0.00053 2.99121 D21 0.98160 -0.00001 0.00005 -0.00051 -0.00046 0.98114 D22 -0.94344 0.00000 -0.00014 0.00030 0.00016 -0.94328 D23 -3.09914 0.00000 -0.00009 0.00036 0.00026 -3.09887 D24 1.17392 0.00000 -0.00010 0.00044 0.00034 1.17427 D25 1.17392 0.00000 -0.00010 0.00044 0.00035 1.17426 D26 -0.98178 0.00001 -0.00004 0.00049 0.00045 -0.98133 D27 -2.99190 0.00001 -0.00005 0.00058 0.00053 -2.99137 D28 -3.09915 0.00000 -0.00009 0.00036 0.00027 -3.09888 D29 1.02834 0.00001 -0.00004 0.00042 0.00038 1.02872 D30 -0.98179 0.00001 -0.00004 0.00050 0.00046 -0.98133 D31 -1.56595 0.00000 -0.00003 -0.00023 -0.00026 -1.56621 D32 0.39572 0.00000 0.00008 -0.00020 -0.00012 0.39560 D33 2.85656 -0.00001 -0.00050 -0.00034 -0.00083 2.85573 D34 1.13869 -0.00001 -0.00026 -0.00033 -0.00058 1.13811 D35 3.10036 -0.00001 -0.00015 -0.00030 -0.00045 3.09992 D36 -0.72199 -0.00002 -0.00072 -0.00043 -0.00116 -0.72314 D37 1.56626 0.00001 0.00003 0.00033 0.00036 1.56662 D38 -2.85688 0.00000 0.00049 0.00019 0.00068 -2.85620 D39 -0.39520 0.00001 -0.00007 0.00039 0.00033 -0.39488 D40 -1.13837 0.00002 0.00026 0.00043 0.00069 -1.13768 D41 0.72167 0.00001 0.00072 0.00029 0.00100 0.72267 D42 -3.09984 0.00002 0.00016 0.00050 0.00065 -3.09919 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001048 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-1.475510D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4074 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9686 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4076 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4074 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6397 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6381 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9479 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2747 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9622 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6021 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.5055 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.3901 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.7357 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9516 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2655 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6193 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4969 -DE/DX = 0.0 ! ! A14 A(7,6,11) 97.7588 -DE/DX = 0.0 ! ! A15 A(8,6,11) 102.3939 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6378 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6393 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9489 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.619 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.3942 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.7599 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2647 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9516 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4971 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6014 -DE/DX = 0.0 ! ! A26 A(3,14,15) 97.7352 -DE/DX = 0.0 ! ! A27 A(3,14,16) 102.3903 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9629 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2745 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.5058 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -22.645 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -163.6877 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 89.739 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.6086 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 41.3488 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -65.2245 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 163.6708 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 22.6744 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -89.7216 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -41.3653 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.6382 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 65.2423 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.0409 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -67.2727 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.5549 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.5554 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.2417 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -58.9307 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -67.2724 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 171.4139 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.2415 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.0552 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.5674 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 67.2608 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 67.2605 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.2516 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -171.4234 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.5683 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 58.9195 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.2523 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -89.7225 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 22.6732 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.6687 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 65.242 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.6377 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -41.3667 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 89.7402 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -163.6873 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -22.6435 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -65.224 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 41.3485 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.6077 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429164 -0.000944 0.271415 2 1 0 1.812439 -0.001160 1.292365 3 6 0 0.951950 -1.219217 -0.247088 4 1 0 1.309145 -2.146279 0.201028 5 1 0 0.823698 -1.299843 -1.325081 6 6 0 0.953037 1.217957 -0.247021 7 1 0 0.825184 1.298715 -1.325062 8 1 0 1.311576 2.144562 0.200980 9 6 0 -1.429177 0.000982 -0.271324 10 1 0 -1.812462 0.001330 -1.292270 11 6 0 -0.951419 1.219226 0.247162 12 1 0 -1.308722 2.146319 -0.200816 13 1 0 -0.823478 1.299777 1.325208 14 6 0 -0.953605 -1.217959 0.247111 15 1 0 -0.825452 -1.298828 1.325097 16 1 0 -1.312042 -2.144510 -0.201067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090522 0.000000 3 C 1.407397 2.143366 0.000000 4 H 2.149841 2.458832 1.089880 0.000000 5 H 2.145350 3.084673 1.088585 1.811386 0.000000 6 C 1.407549 2.143484 2.437175 3.412571 2.741945 7 H 2.145378 3.084683 2.741912 3.798835 2.598559 8 H 2.149880 2.458883 3.412492 4.290841 3.798791 9 C 2.909413 3.599055 2.675676 3.511730 2.806777 10 H 3.599063 4.451994 3.197517 4.072664 2.939977 11 C 2.675179 3.196983 3.132588 4.054491 3.459581 12 H 3.511376 4.072210 4.054579 5.043917 4.205618 13 H 2.806556 2.939655 3.459710 4.205610 4.061434 14 C 2.675688 3.197523 1.968598 2.446209 2.374300 15 H 2.806785 2.939979 2.374292 2.556992 3.121400 16 H 3.511742 4.072674 2.446211 2.651849 2.557002 6 7 8 9 10 6 C 0.000000 7 H 1.088596 0.000000 8 H 1.089886 1.811308 0.000000 9 C 2.675175 2.806531 3.511371 0.000000 10 H 3.196985 2.939636 4.072205 1.090523 0.000000 11 C 1.967529 2.373715 2.445306 1.407550 2.143483 12 H 2.445311 2.556543 2.650925 2.149872 2.458863 13 H 2.373733 3.121221 2.556561 2.145379 3.084679 14 C 3.132594 3.459692 4.054593 1.407395 2.143361 15 H 3.459593 4.061425 4.205646 2.145355 3.084674 16 H 4.054490 4.205580 5.043922 2.149836 2.458816 11 12 13 14 15 11 C 0.000000 12 H 1.089885 0.000000 13 H 1.088596 1.811310 0.000000 14 C 2.437187 3.412494 2.741938 0.000000 15 H 2.741972 3.798815 2.598605 1.088585 0.000000 16 H 3.412577 4.290831 3.798859 1.089880 1.811388 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431177 -0.000047 -0.260602 2 1 0 -1.822129 0.000003 -1.278637 3 6 0 -0.950838 -1.218632 0.254269 4 1 0 -1.311980 -2.145458 -0.191162 5 1 0 -0.814521 -1.299364 1.331264 6 6 0 -0.950392 1.218543 0.254256 7 1 0 -0.814373 1.299195 1.331305 8 1 0 -1.311711 2.145383 -0.191015 9 6 0 1.431171 0.000070 0.260595 10 1 0 1.822134 0.000152 1.278626 11 6 0 0.950289 1.218626 -0.254255 12 1 0 1.311538 2.145483 0.191037 13 1 0 0.814283 1.299283 -1.331306 14 6 0 0.950942 -1.218561 -0.254267 15 1 0 0.814623 -1.299323 -1.331259 16 1 0 1.312162 -2.145348 0.191181 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5146955 4.0704265 2.4593148 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18657 -10.18655 -10.18655 -10.18653 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80655 -0.74817 -0.69937 -0.62958 Alpha occ. eigenvalues -- -0.55614 -0.54157 -0.46975 -0.44896 -0.43220 Alpha occ. eigenvalues -- -0.40023 -0.37182 -0.36419 -0.35732 -0.34743 Alpha occ. eigenvalues -- -0.33454 -0.26406 -0.19353 Alpha virt. eigenvalues -- -0.01114 0.06341 0.10949 0.11180 0.13038 Alpha virt. eigenvalues -- 0.14644 0.15186 0.15429 0.18915 0.19154 Alpha virt. eigenvalues -- 0.19789 0.19920 0.22330 0.30423 0.31672 Alpha virt. eigenvalues -- 0.35241 0.35281 0.50255 0.51121 0.51635 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57622 0.60943 0.62533 Alpha virt. eigenvalues -- 0.63436 0.64908 0.66883 0.74331 0.74734 Alpha virt. eigenvalues -- 0.79559 0.80641 0.81023 0.83910 0.85955 Alpha virt. eigenvalues -- 0.86131 0.87829 0.90602 0.93794 0.94174 Alpha virt. eigenvalues -- 0.94267 0.96056 0.97653 1.04825 1.16438 Alpha virt. eigenvalues -- 1.17968 1.22353 1.24474 1.37506 1.39584 Alpha virt. eigenvalues -- 1.40561 1.52920 1.56349 1.58538 1.71492 Alpha virt. eigenvalues -- 1.73389 1.74586 1.80018 1.80954 1.89187 Alpha virt. eigenvalues -- 1.95357 2.01547 2.04010 2.08501 2.08583 Alpha virt. eigenvalues -- 2.09136 2.24267 2.24546 2.26392 2.27472 Alpha virt. eigenvalues -- 2.28691 2.29593 2.31001 2.47294 2.51661 Alpha virt. eigenvalues -- 2.58627 2.59376 2.76198 2.79170 2.81320 Alpha virt. eigenvalues -- 2.84726 4.14476 4.25306 4.26656 4.42180 Alpha virt. eigenvalues -- 4.42269 4.50739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831393 0.377851 0.553105 -0.028088 -0.033106 0.552727 2 H 0.377851 0.616921 -0.053268 -0.007261 0.005620 -0.053278 3 C 0.553105 -0.053268 5.092150 0.359578 0.375388 -0.047576 4 H -0.028088 -0.007261 0.359578 0.577284 -0.041726 0.005475 5 H -0.033106 0.005620 0.375388 -0.041726 0.575603 -0.008069 6 C 0.552727 -0.053278 -0.047576 0.005475 -0.008069 5.092155 7 H -0.033101 0.005619 -0.008066 -0.000121 0.004821 0.375376 8 H -0.028083 -0.007257 0.005475 -0.000204 -0.000121 0.359581 9 C -0.055273 -0.000546 -0.040026 0.002164 -0.007648 -0.040068 10 H -0.000546 0.000027 -0.001126 -0.000048 0.001526 -0.001126 11 C -0.040068 -0.001126 -0.021649 0.000563 -0.000151 0.148893 12 H 0.002170 -0.000048 0.000564 -0.000002 -0.000044 -0.009404 13 H -0.007652 0.001529 -0.000151 -0.000044 0.000066 -0.023411 14 C -0.040025 -0.001126 0.148376 -0.009348 -0.023360 -0.021649 15 H -0.007648 0.001526 -0.023360 -0.002083 0.002406 -0.000151 16 H 0.002164 -0.000048 -0.009347 -0.000789 -0.002083 0.000563 7 8 9 10 11 12 1 C -0.033101 -0.028083 -0.055273 -0.000546 -0.040068 0.002170 2 H 0.005619 -0.007257 -0.000546 0.000027 -0.001126 -0.000048 3 C -0.008066 0.005475 -0.040026 -0.001126 -0.021649 0.000564 4 H -0.000121 -0.000204 0.002164 -0.000048 0.000563 -0.000002 5 H 0.004821 -0.000121 -0.007648 0.001526 -0.000151 -0.000044 6 C 0.375376 0.359581 -0.040068 -0.001126 0.148893 -0.009404 7 H 0.575647 -0.041709 -0.007652 0.001529 -0.023412 -0.002087 8 H -0.041709 0.577303 0.002170 -0.000048 -0.009405 -0.000791 9 C -0.007652 0.002170 4.831393 0.377851 0.552727 -0.028084 10 H 0.001529 -0.000048 0.377851 0.616922 -0.053278 -0.007257 11 C -0.023412 -0.009405 0.552727 -0.053278 5.092159 0.359580 12 H -0.002087 -0.000791 -0.028084 -0.007257 0.359580 0.577304 13 H 0.002413 -0.002087 -0.033101 0.005619 0.375376 -0.041709 14 C -0.000151 0.000564 0.553106 -0.053268 -0.047576 0.005475 15 H 0.000066 -0.000044 -0.033106 0.005620 -0.008069 -0.000121 16 H -0.000044 -0.000002 -0.028088 -0.007262 0.005475 -0.000204 13 14 15 16 1 C -0.007652 -0.040025 -0.007648 0.002164 2 H 0.001529 -0.001126 0.001526 -0.000048 3 C -0.000151 0.148376 -0.023360 -0.009347 4 H -0.000044 -0.009348 -0.002083 -0.000789 5 H 0.000066 -0.023360 0.002406 -0.002083 6 C -0.023411 -0.021649 -0.000151 0.000563 7 H 0.002413 -0.000151 0.000066 -0.000044 8 H -0.002087 0.000564 -0.000044 -0.000002 9 C -0.033101 0.553106 -0.033106 -0.028088 10 H 0.005619 -0.053268 0.005620 -0.007262 11 C 0.375376 -0.047576 -0.008069 0.005475 12 H -0.041709 0.005475 -0.000121 -0.000204 13 H 0.575646 -0.008066 0.004821 -0.000121 14 C -0.008066 5.092145 0.375388 0.359578 15 H 0.004821 0.375388 0.575602 -0.041726 16 H -0.000121 0.359578 -0.041726 0.577283 Mulliken charges: 1 1 C -0.045819 2 H 0.114865 3 C -0.330066 4 H 0.144649 5 H 0.150879 6 C -0.330039 7 H 0.150873 8 H 0.144659 9 C -0.045819 10 H 0.114865 11 C -0.330040 12 H 0.144658 13 H 0.150873 14 C -0.330065 15 H 0.150879 16 H 0.144649 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069046 3 C -0.034539 6 C -0.034508 9 C 0.069046 11 C -0.034510 14 C -0.034536 Electronic spatial extent (au): = 571.0658 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3994 YY= -35.5114 ZZ= -36.3836 XY= -0.0003 XZ= 1.6683 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3013 YY= 2.5867 ZZ= 1.7146 XY= -0.0003 XZ= 1.6683 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -0.0021 ZZZ= -0.0001 XYY= 0.0000 XXY= 0.0010 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0007 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0425 YYYY= -319.7579 ZZZZ= -91.3255 XXXY= -0.0020 XXXZ= 10.1874 YYYX= -0.0005 YYYZ= 0.0005 ZZZX= 1.4166 ZZZY= 0.0001 XXYY= -111.3885 XXZZ= -73.1199 YYZZ= -70.6380 XXYZ= 0.0001 YYXZ= 3.3143 ZZXY= 0.0000 N-N= 2.306238825044D+02 E-N=-1.003382897104D+03 KE= 2.321955114793D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d)|C6H10|HS3911|12-Ma r-2014|0||# opt freq rb3lyp/6-31g(d) geom=connectivity||Title Card Req uired||0,1|C,1.4291642805,-0.0009443875,0.2714145652|H,1.8124386747,-0 .0011598776,1.2923646311|C,0.951950176,-1.2192171866,-0.2470883976|H,1 .3091446084,-2.1462785321,0.201027752|H,0.8236977588,-1.2998433474,-1. 3250812309|C,0.9530372666,1.2179572317,-0.2470210021|H,0.8251837885,1. 2987153787,-1.3250618031|H,1.3115755954,2.1445617445,0.2009800448|C,-1 .4291767016,0.0009823375,-0.2713235821|H,-1.8124621237,0.0013298026,-1 .2922700837|C,-0.9514190799,1.2192263291,0.247161801|H,-1.3087219687,2 .146319012,-0.2008160035|H,-0.8234780964,1.2997768285,1.3252082482|C,- 0.9536054186,-1.2179593828,0.2471113359|H,-0.825451526,-1.2988277838,1 .3250972137|H,-1.3120424239,-2.1445104867,-0.2010669387||Version=EM64W -G09RevD.01|State=1-A|HF=-234.5569829|RMSD=7.282e-009|RMSF=2.775e-005| Dipole=-0.0000082,0.0001154,-0.0000023|Quadrupole=-3.2163217,1.9231604 ,1.2931613,0.0034203,1.2065139,-0.000801|PG=C01 [X(C6H10)]||@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 1 minutes 32.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 15:17:26 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state opt1 DFT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4291642805,-0.0009443875,0.2714145652 H,0,1.8124386747,-0.0011598776,1.2923646311 C,0,0.951950176,-1.2192171866,-0.2470883976 H,0,1.3091446084,-2.1462785321,0.201027752 H,0,0.8236977588,-1.2998433474,-1.3250812309 C,0,0.9530372666,1.2179572317,-0.2470210021 H,0,0.8251837885,1.2987153787,-1.3250618031 H,0,1.3115755954,2.1445617445,0.2009800448 C,0,-1.4291767016,0.0009823375,-0.2713235821 H,0,-1.8124621237,0.0013298026,-1.2922700837 C,0,-0.9514190799,1.2192263291,0.247161801 H,0,-1.3087219687,2.146319012,-0.2008160035 H,0,-0.8234780964,1.2997768285,1.3252082482 C,0,-0.9536054186,-1.2179593828,0.2471113359 H,0,-0.825451526,-1.2988277838,1.3250972137 H,0,-1.3120424239,-2.1445104867,-0.2010669387 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4074 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(3,14) 1.9686 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0899 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.9675 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4076 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4074 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6397 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6381 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.9479 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2747 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9622 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 103.6021 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.5055 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 102.3901 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 97.7357 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 117.9516 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.2655 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 103.6193 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4969 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 97.7588 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 102.3939 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.6378 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.6393 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.9489 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 103.619 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 102.3942 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 97.7599 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.2647 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 117.9516 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.4971 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 103.6014 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 97.7352 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 102.3903 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 117.9629 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.2745 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.5058 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -22.645 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -163.6877 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 89.739 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.6086 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 41.3488 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -65.2245 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 163.6708 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 22.6744 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -89.7216 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -41.3653 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.6382 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 65.2423 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 54.0409 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -67.2727 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 177.5549 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.5554 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 56.2417 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -58.9307 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -67.2724 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 171.4139 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 56.2415 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.0552 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.5674 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 67.2608 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 67.2605 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -56.2516 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -171.4234 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -177.5683 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 58.9195 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -56.2523 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -89.7225 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 22.6732 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 163.6687 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 65.242 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.6377 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -41.3667 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 89.7402 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -163.6873 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -22.6435 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -65.224 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 41.3485 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.6077 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429164 -0.000944 0.271415 2 1 0 1.812439 -0.001160 1.292365 3 6 0 0.951950 -1.219217 -0.247088 4 1 0 1.309145 -2.146279 0.201028 5 1 0 0.823698 -1.299843 -1.325081 6 6 0 0.953037 1.217957 -0.247021 7 1 0 0.825184 1.298715 -1.325062 8 1 0 1.311576 2.144562 0.200980 9 6 0 -1.429177 0.000982 -0.271324 10 1 0 -1.812462 0.001330 -1.292270 11 6 0 -0.951419 1.219226 0.247162 12 1 0 -1.308722 2.146319 -0.200816 13 1 0 -0.823478 1.299777 1.325208 14 6 0 -0.953605 -1.217959 0.247111 15 1 0 -0.825452 -1.298828 1.325097 16 1 0 -1.312042 -2.144510 -0.201067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090522 0.000000 3 C 1.407397 2.143366 0.000000 4 H 2.149841 2.458832 1.089880 0.000000 5 H 2.145350 3.084673 1.088585 1.811386 0.000000 6 C 1.407549 2.143484 2.437175 3.412571 2.741945 7 H 2.145378 3.084683 2.741912 3.798835 2.598559 8 H 2.149880 2.458883 3.412492 4.290841 3.798791 9 C 2.909413 3.599055 2.675676 3.511730 2.806777 10 H 3.599063 4.451994 3.197517 4.072664 2.939977 11 C 2.675179 3.196983 3.132588 4.054491 3.459581 12 H 3.511376 4.072210 4.054579 5.043917 4.205618 13 H 2.806556 2.939655 3.459710 4.205610 4.061434 14 C 2.675688 3.197523 1.968598 2.446209 2.374300 15 H 2.806785 2.939979 2.374292 2.556992 3.121400 16 H 3.511742 4.072674 2.446211 2.651849 2.557002 6 7 8 9 10 6 C 0.000000 7 H 1.088596 0.000000 8 H 1.089886 1.811308 0.000000 9 C 2.675175 2.806531 3.511371 0.000000 10 H 3.196985 2.939636 4.072205 1.090523 0.000000 11 C 1.967529 2.373715 2.445306 1.407550 2.143483 12 H 2.445311 2.556543 2.650925 2.149872 2.458863 13 H 2.373733 3.121221 2.556561 2.145379 3.084679 14 C 3.132594 3.459692 4.054593 1.407395 2.143361 15 H 3.459593 4.061425 4.205646 2.145355 3.084674 16 H 4.054490 4.205580 5.043922 2.149836 2.458816 11 12 13 14 15 11 C 0.000000 12 H 1.089885 0.000000 13 H 1.088596 1.811310 0.000000 14 C 2.437187 3.412494 2.741938 0.000000 15 H 2.741972 3.798815 2.598605 1.088585 0.000000 16 H 3.412577 4.290831 3.798859 1.089880 1.811388 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431177 -0.000047 -0.260602 2 1 0 -1.822129 0.000003 -1.278637 3 6 0 -0.950838 -1.218632 0.254269 4 1 0 -1.311980 -2.145458 -0.191162 5 1 0 -0.814521 -1.299364 1.331264 6 6 0 -0.950392 1.218543 0.254256 7 1 0 -0.814373 1.299195 1.331305 8 1 0 -1.311711 2.145383 -0.191015 9 6 0 1.431171 0.000070 0.260595 10 1 0 1.822134 0.000152 1.278626 11 6 0 0.950289 1.218626 -0.254255 12 1 0 1.311538 2.145483 0.191037 13 1 0 0.814283 1.299283 -1.331306 14 6 0 0.950942 -1.218561 -0.254267 15 1 0 0.814623 -1.299323 -1.331259 16 1 0 1.312162 -2.145348 0.191181 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5146955 4.0704265 2.4593148 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6238825044 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair transition state opt1 DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.556982945 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.85D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.83D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.21D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-04 2.60D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.98D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.50D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18657 -10.18655 -10.18655 -10.18653 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80655 -0.74817 -0.69937 -0.62958 Alpha occ. eigenvalues -- -0.55614 -0.54157 -0.46975 -0.44896 -0.43220 Alpha occ. eigenvalues -- -0.40023 -0.37182 -0.36419 -0.35732 -0.34743 Alpha occ. eigenvalues -- -0.33454 -0.26406 -0.19353 Alpha virt. eigenvalues -- -0.01114 0.06341 0.10949 0.11180 0.13038 Alpha virt. eigenvalues -- 0.14644 0.15186 0.15429 0.18915 0.19154 Alpha virt. eigenvalues -- 0.19789 0.19920 0.22330 0.30423 0.31672 Alpha virt. eigenvalues -- 0.35241 0.35281 0.50255 0.51121 0.51635 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57622 0.60943 0.62533 Alpha virt. eigenvalues -- 0.63436 0.64908 0.66883 0.74331 0.74734 Alpha virt. eigenvalues -- 0.79559 0.80641 0.81023 0.83910 0.85955 Alpha virt. eigenvalues -- 0.86131 0.87829 0.90602 0.93794 0.94174 Alpha virt. eigenvalues -- 0.94267 0.96056 0.97653 1.04825 1.16438 Alpha virt. eigenvalues -- 1.17968 1.22353 1.24474 1.37506 1.39584 Alpha virt. eigenvalues -- 1.40561 1.52920 1.56349 1.58538 1.71492 Alpha virt. eigenvalues -- 1.73389 1.74586 1.80018 1.80954 1.89187 Alpha virt. eigenvalues -- 1.95357 2.01547 2.04010 2.08501 2.08583 Alpha virt. eigenvalues -- 2.09136 2.24267 2.24546 2.26392 2.27472 Alpha virt. eigenvalues -- 2.28691 2.29593 2.31001 2.47294 2.51661 Alpha virt. eigenvalues -- 2.58627 2.59376 2.76198 2.79170 2.81320 Alpha virt. eigenvalues -- 2.84726 4.14476 4.25306 4.26656 4.42180 Alpha virt. eigenvalues -- 4.42269 4.50739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831393 0.377851 0.553105 -0.028088 -0.033106 0.552727 2 H 0.377851 0.616921 -0.053268 -0.007261 0.005620 -0.053278 3 C 0.553105 -0.053268 5.092150 0.359578 0.375388 -0.047576 4 H -0.028088 -0.007261 0.359578 0.577284 -0.041726 0.005475 5 H -0.033106 0.005620 0.375388 -0.041726 0.575603 -0.008069 6 C 0.552727 -0.053278 -0.047576 0.005475 -0.008069 5.092155 7 H -0.033101 0.005619 -0.008066 -0.000121 0.004821 0.375376 8 H -0.028083 -0.007257 0.005475 -0.000204 -0.000121 0.359581 9 C -0.055273 -0.000546 -0.040026 0.002164 -0.007648 -0.040068 10 H -0.000546 0.000027 -0.001126 -0.000048 0.001526 -0.001126 11 C -0.040068 -0.001126 -0.021649 0.000563 -0.000151 0.148893 12 H 0.002170 -0.000048 0.000564 -0.000002 -0.000044 -0.009404 13 H -0.007652 0.001529 -0.000151 -0.000044 0.000066 -0.023411 14 C -0.040025 -0.001126 0.148376 -0.009348 -0.023360 -0.021649 15 H -0.007648 0.001526 -0.023360 -0.002083 0.002406 -0.000151 16 H 0.002164 -0.000048 -0.009347 -0.000789 -0.002083 0.000563 7 8 9 10 11 12 1 C -0.033101 -0.028083 -0.055273 -0.000546 -0.040068 0.002170 2 H 0.005619 -0.007257 -0.000546 0.000027 -0.001126 -0.000048 3 C -0.008066 0.005475 -0.040026 -0.001126 -0.021649 0.000564 4 H -0.000121 -0.000204 0.002164 -0.000048 0.000563 -0.000002 5 H 0.004821 -0.000121 -0.007648 0.001526 -0.000151 -0.000044 6 C 0.375376 0.359581 -0.040068 -0.001126 0.148893 -0.009404 7 H 0.575647 -0.041709 -0.007652 0.001529 -0.023412 -0.002087 8 H -0.041709 0.577303 0.002170 -0.000048 -0.009405 -0.000791 9 C -0.007652 0.002170 4.831392 0.377851 0.552727 -0.028084 10 H 0.001529 -0.000048 0.377851 0.616922 -0.053278 -0.007257 11 C -0.023412 -0.009405 0.552727 -0.053278 5.092159 0.359580 12 H -0.002087 -0.000791 -0.028084 -0.007257 0.359580 0.577304 13 H 0.002413 -0.002087 -0.033101 0.005619 0.375376 -0.041709 14 C -0.000151 0.000564 0.553106 -0.053268 -0.047576 0.005475 15 H 0.000066 -0.000044 -0.033106 0.005620 -0.008069 -0.000121 16 H -0.000044 -0.000002 -0.028088 -0.007262 0.005475 -0.000204 13 14 15 16 1 C -0.007652 -0.040025 -0.007648 0.002164 2 H 0.001529 -0.001126 0.001526 -0.000048 3 C -0.000151 0.148376 -0.023360 -0.009347 4 H -0.000044 -0.009348 -0.002083 -0.000789 5 H 0.000066 -0.023360 0.002406 -0.002083 6 C -0.023411 -0.021649 -0.000151 0.000563 7 H 0.002413 -0.000151 0.000066 -0.000044 8 H -0.002087 0.000564 -0.000044 -0.000002 9 C -0.033101 0.553106 -0.033106 -0.028088 10 H 0.005619 -0.053268 0.005620 -0.007262 11 C 0.375376 -0.047576 -0.008069 0.005475 12 H -0.041709 0.005475 -0.000121 -0.000204 13 H 0.575646 -0.008066 0.004821 -0.000121 14 C -0.008066 5.092145 0.375388 0.359578 15 H 0.004821 0.375388 0.575603 -0.041726 16 H -0.000121 0.359578 -0.041726 0.577283 Mulliken charges: 1 1 C -0.045820 2 H 0.114865 3 C -0.330066 4 H 0.144649 5 H 0.150879 6 C -0.330039 7 H 0.150873 8 H 0.144659 9 C -0.045819 10 H 0.114865 11 C -0.330041 12 H 0.144658 13 H 0.150873 14 C -0.330064 15 H 0.150879 16 H 0.144649 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069046 3 C -0.034539 6 C -0.034508 9 C 0.069046 11 C -0.034510 14 C -0.034536 APT charges: 1 1 C -0.199665 2 H 0.009256 3 C 0.126168 4 H -0.001645 5 H -0.029290 6 C 0.126245 7 H -0.029335 8 H -0.001732 9 C -0.199657 10 H 0.009253 11 C 0.126238 12 H -0.001733 13 H -0.029334 14 C 0.126164 15 H -0.029288 16 H -0.001644 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190410 3 C 0.095234 6 C 0.095178 9 C -0.190404 11 C 0.095171 14 C 0.095232 Electronic spatial extent (au): = 571.0658 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3994 YY= -35.5114 ZZ= -36.3836 XY= -0.0003 XZ= 1.6683 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3013 YY= 2.5867 ZZ= 1.7146 XY= -0.0003 XZ= 1.6683 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -0.0021 ZZZ= -0.0001 XYY= 0.0000 XXY= 0.0010 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0007 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0425 YYYY= -319.7579 ZZZZ= -91.3255 XXXY= -0.0020 XXXZ= 10.1874 YYYX= -0.0005 YYYZ= 0.0005 ZZZX= 1.4166 ZZZY= 0.0001 XXYY= -111.3885 XXZZ= -73.1199 YYZZ= -70.6380 XXYZ= 0.0001 YYXZ= 3.3143 ZZXY= 0.0000 N-N= 2.306238825044D+02 E-N=-1.003382896314D+03 KE= 2.321955110987D+02 Exact polarizability: 72.842 0.000 75.907 6.012 0.000 53.242 Approx polarizability: 136.516 0.001 119.605 14.511 0.001 79.002 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.6539 0.0007 0.0009 0.0013 22.2465 27.1889 Low frequencies --- 40.0550 194.6892 267.8405 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5330072 1.9480945 0.4006197 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -565.6539 194.6892 267.8066 Red. masses -- 10.4862 2.1453 7.9576 Frc consts -- 1.9768 0.0479 0.3363 IR Inten -- 0.0810 0.8699 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 2 1 0.00 0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 3 6 0.45 -0.04 -0.08 0.04 0.03 0.15 0.38 0.00 -0.08 4 1 0.14 0.03 0.01 0.01 -0.05 0.33 0.24 0.02 -0.03 5 1 -0.11 -0.03 0.01 0.17 0.20 0.14 0.14 -0.04 -0.04 6 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 0.38 0.00 -0.08 7 1 0.11 -0.03 -0.01 -0.17 0.20 -0.14 0.14 0.04 -0.04 8 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 0.24 -0.02 -0.03 9 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 10 1 0.00 0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 11 6 0.45 -0.04 -0.08 0.04 0.03 0.15 -0.38 0.00 0.08 12 1 0.14 0.03 0.01 0.01 -0.05 0.33 -0.24 -0.02 0.03 13 1 -0.11 -0.03 0.01 0.17 0.20 0.14 -0.14 0.04 0.04 14 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 -0.38 0.00 0.08 15 1 0.11 -0.03 -0.01 -0.17 0.20 -0.14 -0.14 -0.04 0.04 16 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 -0.24 0.02 0.03 4 5 6 A A A Frequencies -- 375.7134 387.6271 439.5889 Red. masses -- 1.9546 4.2986 1.7819 Frc consts -- 0.1626 0.3805 0.2029 IR Inten -- 3.2958 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 2 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 3 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 4 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 5 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 6 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 7 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 8 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 9 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 10 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 11 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 12 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 13 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 14 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 15 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 16 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 7 8 9 A A A Frequencies -- 486.9314 518.3911 780.3230 Red. masses -- 1.5364 2.7506 1.3929 Frc consts -- 0.2146 0.4355 0.4997 IR Inten -- 1.2456 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.03 0.24 0.00 0.02 -0.11 0.00 0.05 2 1 -0.39 0.00 0.08 0.58 0.00 -0.11 0.46 0.00 -0.17 3 6 0.05 0.06 -0.01 -0.03 -0.06 0.08 0.00 0.03 0.02 4 1 0.00 -0.03 0.23 -0.05 0.01 -0.04 0.27 0.01 -0.16 5 1 0.20 0.26 -0.01 -0.07 -0.14 0.08 -0.12 -0.08 0.03 6 6 0.05 -0.06 -0.01 -0.03 0.06 0.08 0.00 -0.03 0.02 7 1 0.20 -0.26 -0.01 -0.07 0.14 0.08 -0.12 0.08 0.03 8 1 0.00 0.03 0.23 -0.05 -0.01 -0.04 0.27 -0.01 -0.16 9 6 -0.10 0.00 -0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 10 1 -0.39 0.00 0.08 -0.58 0.00 0.11 -0.46 0.00 0.17 11 6 0.05 0.06 -0.01 0.03 0.06 -0.08 0.00 -0.03 -0.02 12 1 0.00 -0.03 0.23 0.05 -0.01 0.04 -0.27 -0.01 0.16 13 1 0.20 0.26 -0.01 0.07 0.14 -0.08 0.12 0.08 -0.03 14 6 0.05 -0.06 -0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02 15 1 0.20 -0.26 -0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 16 1 0.00 0.03 0.23 0.05 0.01 0.04 -0.27 0.01 0.16 10 11 12 A A A Frequencies -- 791.3918 828.4842 882.2987 Red. masses -- 1.7469 1.1725 1.1204 Frc consts -- 0.6446 0.4742 0.5139 IR Inten -- 168.1809 0.0027 30.3188 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 0.04 0.00 2 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 0.16 0.00 3 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 -0.04 -0.02 4 1 -0.33 0.02 0.11 -0.19 -0.12 0.27 -0.40 -0.01 0.22 5 1 0.11 0.04 -0.02 0.27 0.21 -0.07 -0.10 0.12 0.01 6 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 -0.04 0.02 7 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 0.10 0.12 -0.01 8 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 0.40 -0.01 -0.22 9 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 0.04 0.00 10 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 0.16 0.00 11 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 -0.04 -0.02 12 1 -0.33 0.03 0.11 0.19 0.12 -0.27 -0.40 -0.01 0.22 13 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 -0.10 0.12 0.01 14 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 -0.04 0.02 15 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 0.10 0.12 -0.01 16 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 0.40 -0.01 -0.22 13 14 15 A A A Frequencies -- 940.5740 988.6755 989.9756 Red. masses -- 1.2565 1.6846 1.1775 Frc consts -- 0.6549 0.9702 0.6799 IR Inten -- 1.0998 0.0000 18.9459 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 2 1 0.00 -0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.13 3 6 0.01 0.00 0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 4 1 -0.20 0.19 -0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 5 1 -0.20 -0.29 0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 6 6 -0.01 0.00 -0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 7 1 0.20 -0.29 -0.08 -0.06 -0.10 0.01 0.24 -0.07 -0.05 8 1 0.19 0.19 0.16 -0.25 0.14 0.27 -0.19 0.07 0.18 9 6 0.00 0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 10 1 0.00 -0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 11 6 0.01 0.00 0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 12 1 -0.19 0.19 -0.16 0.25 0.14 -0.27 -0.19 -0.07 0.19 13 1 -0.20 -0.29 0.08 0.06 -0.10 -0.01 0.24 0.07 -0.05 14 6 -0.01 0.00 -0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 15 1 0.20 -0.29 -0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 16 1 0.20 0.19 0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 16 17 18 A A A Frequencies -- 1001.9640 1036.7156 1053.2375 Red. masses -- 1.0374 1.6526 1.2831 Frc consts -- 0.6136 1.0465 0.8386 IR Inten -- 0.0000 0.2453 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 2 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 3 6 -0.01 -0.01 -0.02 0.03 0.11 -0.01 0.02 0.07 -0.01 4 1 0.26 -0.16 0.07 -0.33 0.30 -0.12 -0.37 0.25 -0.05 5 1 -0.24 0.23 0.03 -0.08 -0.04 -0.01 -0.19 -0.01 0.02 6 6 0.01 -0.01 0.02 0.03 -0.11 -0.01 0.02 -0.07 -0.01 7 1 0.24 0.23 -0.03 -0.07 0.04 -0.01 -0.19 0.01 0.02 8 1 -0.26 -0.16 -0.07 -0.33 -0.30 -0.12 -0.38 -0.25 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 10 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 11 6 0.01 0.01 0.02 0.03 0.11 -0.01 -0.02 -0.07 0.01 12 1 -0.26 0.16 -0.07 -0.33 0.30 -0.12 0.38 -0.25 0.05 13 1 0.24 -0.23 -0.03 -0.07 -0.04 -0.01 0.19 0.01 -0.02 14 6 -0.01 0.01 -0.02 0.03 -0.11 -0.01 -0.02 0.07 0.01 15 1 -0.24 -0.23 0.03 -0.08 0.04 -0.01 0.19 -0.01 -0.02 16 1 0.26 0.16 0.07 -0.33 -0.30 -0.12 0.37 0.25 0.05 19 20 21 A A A Frequencies -- 1055.8795 1126.8921 1127.5027 Red. masses -- 1.0489 1.2299 1.2085 Frc consts -- 0.6890 0.9202 0.9052 IR Inten -- 1.4578 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 -0.04 2 1 0.00 0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 0.06 3 6 -0.01 -0.01 0.02 -0.06 0.02 0.02 0.03 -0.03 0.04 4 1 0.20 -0.09 0.02 0.34 -0.08 -0.09 0.07 -0.04 0.01 5 1 -0.41 0.12 0.09 0.33 -0.06 -0.04 -0.43 -0.02 0.12 6 6 0.01 -0.01 -0.02 0.06 0.02 -0.02 0.03 0.03 0.05 7 1 0.41 0.12 -0.09 -0.33 -0.06 0.04 -0.44 0.02 0.12 8 1 -0.20 -0.09 -0.02 -0.34 -0.08 0.08 0.07 0.04 0.01 9 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.04 10 1 0.00 0.16 0.00 0.00 0.03 0.00 0.26 0.00 -0.06 11 6 -0.01 -0.01 0.02 0.06 -0.02 -0.02 -0.03 0.03 -0.05 12 1 0.20 -0.09 0.02 -0.34 0.08 0.08 -0.07 0.04 -0.01 13 1 -0.41 0.12 0.09 -0.33 0.06 0.04 0.43 0.02 -0.12 14 6 0.01 -0.01 -0.02 -0.06 -0.02 0.02 -0.03 -0.03 -0.04 15 1 0.41 0.12 -0.09 0.33 0.06 -0.04 0.43 -0.02 -0.12 16 1 -0.20 -0.09 -0.02 0.34 0.08 -0.09 -0.07 -0.04 -0.01 22 23 24 A A A Frequencies -- 1160.5769 1259.9278 1271.7116 Red. masses -- 1.3814 1.4101 1.8659 Frc consts -- 1.0962 1.3188 1.7780 IR Inten -- 0.5137 1.4981 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 0.14 2 1 0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 0.16 3 6 -0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 4 1 0.18 0.06 -0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 5 1 0.41 -0.11 -0.06 0.18 -0.21 0.02 -0.20 0.39 -0.03 6 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 7 1 0.41 0.11 -0.06 -0.18 -0.22 -0.02 -0.20 -0.39 -0.03 8 1 0.18 -0.06 -0.15 -0.09 -0.07 -0.03 0.12 0.08 0.03 9 6 0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 10 1 0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 11 6 -0.06 0.06 0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 12 1 0.18 0.06 -0.15 0.09 -0.07 0.03 -0.12 0.08 -0.03 13 1 0.41 -0.11 -0.06 0.18 -0.22 0.02 0.20 -0.39 0.03 14 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 15 1 0.41 0.11 -0.06 -0.18 -0.21 -0.02 0.20 0.39 0.03 16 1 0.18 -0.06 -0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 25 26 27 A A A Frequencies -- 1297.0237 1301.6492 1439.4549 Red. masses -- 1.2889 2.0192 1.4087 Frc consts -- 1.2775 2.0157 1.7198 IR Inten -- 0.0000 1.7067 0.5853 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.62 0.00 0.05 -0.01 0.17 0.00 -0.46 0.00 3 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 4 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 5 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 6 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 7 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 8 1 -0.05 0.01 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 9 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.62 0.00 0.05 0.01 0.17 0.00 -0.46 0.00 11 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 12 1 -0.05 -0.01 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 13 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 14 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 15 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 16 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 28 29 30 A A A Frequencies -- 1472.4730 1549.5236 1550.5010 Red. masses -- 1.2274 1.2601 1.2371 Frc consts -- 1.5680 1.7825 1.7523 IR Inten -- 0.0000 7.3227 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 -0.03 0.00 -0.02 0.02 0.00 0.02 2 1 0.00 0.26 0.00 -0.01 0.00 -0.04 0.02 0.00 0.03 3 6 -0.01 0.00 0.02 0.01 -0.06 0.04 -0.01 0.06 -0.03 4 1 -0.06 0.19 -0.30 -0.07 0.15 -0.32 0.05 -0.15 0.33 5 1 0.10 0.27 0.01 0.09 0.32 0.05 -0.09 -0.32 -0.05 6 6 0.01 0.00 -0.02 0.01 0.06 0.04 -0.01 -0.06 -0.04 7 1 -0.10 0.27 -0.01 0.09 -0.32 0.05 -0.09 0.32 -0.05 8 1 0.06 0.19 0.30 -0.07 -0.15 -0.32 0.05 0.15 0.33 9 6 0.00 0.09 0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.02 10 1 0.00 -0.26 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.03 11 6 0.01 0.00 -0.02 0.01 -0.06 0.04 0.01 -0.06 0.04 12 1 0.06 -0.19 0.30 -0.07 0.15 -0.32 -0.05 0.15 -0.33 13 1 -0.10 -0.27 -0.01 0.09 0.32 0.05 0.09 0.32 0.05 14 6 -0.01 0.00 0.02 0.01 0.06 0.04 0.01 0.06 0.03 15 1 0.10 -0.27 0.01 0.09 -0.32 0.05 0.09 -0.31 0.05 16 1 -0.06 -0.19 -0.30 -0.07 -0.15 -0.32 -0.05 -0.15 -0.33 31 32 33 A A A Frequencies -- 1556.0717 1609.5598 3127.8977 Red. masses -- 1.6157 2.9385 1.0583 Frc consts -- 2.3049 4.4853 6.1008 IR Inten -- 0.0020 0.0000 0.0613 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 -0.01 3 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 0.03 -0.02 4 1 0.01 0.07 -0.29 0.03 -0.01 0.22 -0.11 -0.29 -0.15 5 1 0.11 0.34 0.04 -0.04 -0.31 -0.07 0.05 -0.02 0.33 6 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 0.03 0.02 7 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 -0.05 -0.02 -0.36 8 1 -0.01 0.07 0.28 -0.03 -0.01 -0.22 0.12 -0.32 0.16 9 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 -0.01 11 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.02 12 1 0.01 0.07 -0.28 -0.03 0.01 -0.22 0.12 0.32 0.16 13 1 0.11 0.33 0.04 0.04 0.31 0.07 -0.05 0.02 -0.36 14 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 -0.03 -0.02 15 1 -0.11 0.34 -0.04 -0.04 0.31 -0.07 0.05 0.02 0.33 16 1 -0.01 0.07 0.29 0.03 0.01 0.22 -0.11 0.29 -0.15 34 35 36 A A A Frequencies -- 3128.9634 3132.0870 3132.6683 Red. masses -- 1.0585 1.0573 1.0601 Frc consts -- 6.1059 6.1112 6.1294 IR Inten -- 25.2207 52.2861 0.3497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 2 1 0.08 0.00 0.20 0.01 0.00 0.02 -0.11 0.00 -0.28 3 6 0.01 0.03 -0.01 0.00 -0.03 0.02 -0.01 -0.03 0.01 4 1 -0.12 -0.33 -0.17 0.10 0.27 0.14 0.12 0.32 0.16 5 1 0.05 -0.02 0.31 -0.05 0.02 -0.33 -0.05 0.02 -0.31 6 6 0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.02 0.01 7 1 0.04 0.01 0.28 0.06 0.02 0.38 -0.04 -0.01 -0.25 8 1 -0.11 0.30 -0.15 -0.12 0.32 -0.16 0.10 -0.27 0.14 9 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 10 1 0.08 0.00 0.20 -0.01 0.00 -0.02 0.11 0.00 0.28 11 6 0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 0.02 -0.01 12 1 -0.11 -0.30 -0.15 0.12 0.32 0.16 -0.10 -0.27 -0.14 13 1 0.04 -0.01 0.28 -0.06 0.02 -0.37 0.04 -0.01 0.25 14 6 0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.01 -0.03 -0.01 15 1 0.05 0.02 0.31 0.05 0.02 0.33 0.05 0.02 0.31 16 1 -0.12 0.33 -0.17 -0.10 0.27 -0.14 -0.12 0.32 -0.16 37 38 39 A A A Frequencies -- 3143.8231 3145.0904 3196.4603 Red. masses -- 1.0886 1.0861 1.1149 Frc consts -- 6.3390 6.3300 6.7114 IR Inten -- 21.7728 0.0003 11.1762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.24 0.00 0.60 0.23 0.00 0.58 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 4 1 0.01 0.03 0.02 0.03 0.07 0.04 0.11 0.30 0.14 5 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 0.05 -0.03 0.34 6 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 7 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 -0.05 -0.03 -0.35 8 1 0.01 -0.03 0.02 0.03 -0.07 0.04 -0.12 0.31 -0.15 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.24 0.00 0.61 -0.23 0.00 -0.57 0.00 0.00 0.00 11 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 0.12 0.31 0.15 13 1 -0.03 0.01 -0.19 0.03 -0.01 0.22 0.05 -0.03 0.35 14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 -0.05 -0.03 -0.34 16 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 -0.11 0.30 -0.14 40 41 42 A A A Frequencies -- 3199.7881 3200.5726 3202.8135 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7224 6.7231 6.7211 IR Inten -- 0.0048 0.0557 61.9744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.15 0.00 0.00 0.01 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 1 0.11 0.30 0.14 -0.11 -0.29 -0.14 -0.11 -0.29 -0.14 5 1 0.05 -0.03 0.34 -0.05 0.03 -0.34 -0.05 0.03 -0.36 6 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 7 1 0.05 0.03 0.33 0.05 0.03 0.37 -0.05 -0.03 -0.34 8 1 0.11 -0.29 0.14 0.12 -0.30 0.14 -0.10 0.27 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 12 1 -0.11 -0.29 -0.14 0.11 0.30 0.14 -0.10 -0.27 -0.13 13 1 -0.05 0.03 -0.33 0.05 -0.03 0.36 -0.05 0.03 -0.34 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.05 -0.03 -0.34 -0.05 -0.03 -0.34 -0.05 -0.03 -0.36 16 1 -0.11 0.30 -0.14 -0.11 0.29 -0.14 -0.11 0.29 -0.14 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.74816 443.37889 733.83903 X 0.99990 -0.00003 0.01406 Y 0.00003 1.00000 0.00000 Z -0.01406 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19535 0.11803 Rotational constants (GHZ): 4.51470 4.07043 2.45931 1 imaginary frequencies ignored. Zero-point vibrational energy 372955.6 (Joules/Mol) 89.13852 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 280.11 385.31 540.57 557.71 632.47 (Kelvin) 700.58 745.85 1122.71 1138.63 1192.00 1269.43 1353.27 1422.48 1424.35 1441.60 1491.60 1515.37 1519.17 1621.34 1622.22 1669.81 1812.75 1829.71 1866.13 1872.78 2071.05 2118.56 2229.42 2230.82 2238.84 2315.79 4500.34 4501.87 4506.37 4507.21 4523.25 4525.08 4598.99 4603.78 4604.90 4608.13 Zero-point correction= 0.142051 (Hartree/Particle) Thermal correction to Energy= 0.147972 Thermal correction to Enthalpy= 0.148916 Thermal correction to Gibbs Free Energy= 0.113166 Sum of electronic and zero-point Energies= -234.414932 Sum of electronic and thermal Energies= -234.409011 Sum of electronic and thermal Enthalpies= -234.408067 Sum of electronic and thermal Free Energies= -234.443816 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.854 23.280 75.241 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.076 17.319 9.745 Vibration 1 0.635 1.847 2.183 Vibration 2 0.673 1.732 1.610 Vibration 3 0.747 1.522 1.056 Vibration 4 0.756 1.497 1.009 Vibration 5 0.800 1.384 0.828 Vibration 6 0.843 1.279 0.692 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.885401D-52 -52.052860 -119.856140 Total V=0 0.193218D+14 13.286048 30.592257 Vib (Bot) 0.234647D-64 -64.629585 -148.815119 Vib (Bot) 1 0.102623D+01 0.011243 0.025889 Vib (Bot) 2 0.722450D+00 -0.141192 -0.325107 Vib (Bot) 3 0.482670D+00 -0.316350 -0.728422 Vib (Bot) 4 0.463939D+00 -0.333539 -0.768002 Vib (Bot) 5 0.393385D+00 -0.405182 -0.932967 Vib (Bot) 6 0.341423D+00 -0.466708 -1.074634 Vib (Bot) 7 0.311834D+00 -0.506077 -1.165285 Vib (V=0) 0.512063D+01 0.709323 1.633277 Vib (V=0) 1 0.164155D+01 0.215255 0.495642 Vib (V=0) 2 0.137860D+01 0.139438 0.321067 Vib (V=0) 3 0.119496D+01 0.077354 0.178113 Vib (V=0) 4 0.118208D+01 0.072649 0.167280 Vib (V=0) 5 0.113620D+01 0.055455 0.127690 Vib (V=0) 6 0.110545D+01 0.043539 0.100252 Vib (V=0) 7 0.108927D+01 0.037136 0.085509 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129100D+06 5.110928 11.768346 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044900 -0.000048491 -0.000002823 2 1 0.000023373 0.000000639 -0.000006785 3 6 0.000055725 0.000023864 0.000002577 4 1 -0.000020030 0.000016798 0.000016376 5 1 0.000000734 -0.000012144 0.000013390 6 6 -0.000084746 0.000022945 0.000009449 7 1 0.000021349 0.000012760 0.000007287 8 1 -0.000009546 -0.000016524 0.000012445 9 6 -0.000047040 -0.000046571 0.000001998 10 1 -0.000022786 0.000000672 0.000006834 11 6 0.000082652 0.000020092 -0.000009323 12 1 0.000009935 -0.000015971 -0.000011874 13 1 -0.000019940 0.000012924 -0.000007756 14 6 -0.000053123 0.000024438 -0.000002795 15 1 -0.000001376 -0.000011863 -0.000013032 16 1 0.000019918 0.000016432 -0.000015970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084746 RMS 0.000027753 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047833 RMS 0.000013590 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03989 0.00456 0.00760 0.00943 0.01136 Eigenvalues --- 0.01542 0.02428 0.02542 0.03861 0.04035 Eigenvalues --- 0.04295 0.04566 0.05225 0.05361 0.05467 Eigenvalues --- 0.05728 0.05789 0.05831 0.06044 0.07179 Eigenvalues --- 0.07372 0.07576 0.08830 0.10560 0.11483 Eigenvalues --- 0.13862 0.15136 0.15273 0.34241 0.34811 Eigenvalues --- 0.34957 0.35057 0.35139 0.35233 0.35276 Eigenvalues --- 0.35530 0.35584 0.35686 0.35882 0.41743 Eigenvalues --- 0.45072 0.47083 Eigenvalue 1 is -3.99D-02 should be greater than 0.000000 Eigenvector: R6 R9 R11 R3 R2 1 -0.56450 0.56411 -0.11341 -0.11341 0.11335 R12 D11 D35 D4 D42 1 0.11335 -0.10887 -0.10887 -0.10868 -0.10868 Angle between quadratic step and forces= 52.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052788 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06079 0.00000 0.00000 0.00000 0.00000 2.06078 R2 2.65960 -0.00002 0.00000 -0.00018 -0.00018 2.65941 R3 2.65988 0.00003 0.00000 0.00036 0.00036 2.66024 R4 2.05957 -0.00002 0.00000 -0.00002 -0.00002 2.05955 R5 2.05713 -0.00001 0.00000 -0.00003 -0.00003 2.05710 R6 3.72011 0.00005 0.00000 0.00017 0.00017 3.72028 R7 2.05715 -0.00001 0.00000 0.00000 0.00000 2.05715 R8 2.05959 -0.00001 0.00000 -0.00001 -0.00001 2.05957 R9 3.71809 -0.00003 0.00000 -0.00191 -0.00191 3.71618 R10 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06078 R11 2.65988 0.00003 0.00000 0.00035 0.00035 2.66024 R12 2.65959 -0.00002 0.00000 -0.00018 -0.00018 2.65941 R13 2.05959 -0.00001 0.00000 -0.00001 -0.00001 2.05957 R14 2.05715 -0.00001 0.00000 0.00000 0.00000 2.05715 R15 2.05713 -0.00001 0.00000 -0.00003 -0.00003 2.05710 R16 2.05957 -0.00001 0.00000 -0.00002 -0.00002 2.05955 A1 2.05320 0.00001 0.00000 0.00000 0.00000 2.05320 A2 2.05317 0.00000 0.00000 -0.00009 -0.00009 2.05308 A3 2.09349 -0.00002 0.00000 0.00007 0.00007 2.09356 A4 2.06428 -0.00001 0.00000 -0.00021 -0.00021 2.06407 A5 2.05883 0.00001 0.00000 0.00026 0.00026 2.05909 A6 1.80820 0.00001 0.00000 0.00021 0.00021 1.80840 A7 1.96359 0.00000 0.00000 -0.00007 -0.00007 1.96352 A8 1.78704 0.00000 0.00000 -0.00003 -0.00003 1.78701 A9 1.70581 -0.00002 0.00000 -0.00014 -0.00014 1.70567 A10 2.05864 0.00000 0.00000 0.00001 0.00001 2.05866 A11 2.06412 -0.00001 0.00000 -0.00038 -0.00038 2.06374 A12 1.80850 0.00002 0.00000 0.00058 0.00058 1.80908 A13 1.96344 0.00000 0.00000 -0.00012 -0.00012 1.96333 A14 1.70621 0.00000 0.00000 0.00024 0.00024 1.70645 A15 1.78711 -0.00001 0.00000 -0.00007 -0.00007 1.78704 A16 2.05317 0.00001 0.00000 -0.00008 -0.00008 2.05308 A17 2.05319 0.00001 0.00000 0.00001 0.00001 2.05320 A18 2.09350 -0.00002 0.00000 0.00006 0.00006 2.09356 A19 1.80849 0.00002 0.00000 0.00059 0.00059 1.80908 A20 1.78712 -0.00001 0.00000 -0.00008 -0.00008 1.78703 A21 1.70623 0.00000 0.00000 0.00022 0.00022 1.70645 A22 2.06411 -0.00001 0.00000 -0.00037 -0.00037 2.06374 A23 2.05864 0.00000 0.00000 0.00001 0.00001 2.05866 A24 1.96344 0.00000 0.00000 -0.00012 -0.00012 1.96333 A25 1.80819 0.00001 0.00000 0.00022 0.00022 1.80840 A26 1.70580 -0.00002 0.00000 -0.00013 -0.00013 1.70567 A27 1.78705 0.00000 0.00000 -0.00004 -0.00004 1.78701 A28 2.05884 0.00001 0.00000 0.00025 0.00025 2.05909 A29 2.06428 -0.00001 0.00000 -0.00021 -0.00021 2.06407 A30 1.96360 0.00000 0.00000 -0.00008 -0.00008 1.96352 D1 -0.39523 0.00001 0.00000 0.00086 0.00086 -0.39438 D2 -2.85689 0.00000 0.00000 0.00092 0.00092 -2.85597 D3 1.56624 0.00001 0.00000 0.00085 0.00085 1.56709 D4 -3.09985 0.00002 0.00000 0.00092 0.00092 -3.09893 D5 0.72167 0.00001 0.00000 0.00099 0.00099 0.72266 D6 -1.13838 0.00002 0.00000 0.00092 0.00092 -1.13747 D7 2.85659 -0.00001 0.00000 -0.00138 -0.00138 2.85522 D8 0.39574 0.00000 0.00000 -0.00060 -0.00060 0.39514 D9 -1.56594 0.00000 0.00000 -0.00072 -0.00072 -1.56666 D10 -0.72196 -0.00002 0.00000 -0.00142 -0.00142 -0.72338 D11 3.10037 -0.00001 0.00000 -0.00065 -0.00065 3.09972 D12 1.13869 -0.00001 0.00000 -0.00077 -0.00077 1.13793 D13 0.94319 0.00001 0.00000 -0.00035 -0.00035 0.94284 D14 -1.17413 0.00000 0.00000 -0.00064 -0.00064 -1.17477 D15 3.09892 0.00000 0.00000 -0.00051 -0.00051 3.09841 D16 3.09893 0.00000 0.00000 -0.00052 -0.00052 3.09841 D17 0.98160 -0.00001 0.00000 -0.00081 -0.00081 0.98080 D18 -1.02854 0.00000 0.00000 -0.00067 -0.00067 -1.02921 D19 -1.17412 0.00000 0.00000 -0.00065 -0.00065 -1.17477 D20 2.99174 -0.00001 0.00000 -0.00094 -0.00094 2.99080 D21 0.98160 -0.00001 0.00000 -0.00080 -0.00080 0.98080 D22 -0.94344 0.00000 0.00000 0.00055 0.00055 -0.94289 D23 -3.09914 0.00000 0.00000 0.00075 0.00075 -3.09839 D24 1.17392 0.00000 0.00000 0.00083 0.00083 1.17475 D25 1.17392 0.00000 0.00000 0.00083 0.00083 1.17475 D26 -0.98178 0.00001 0.00000 0.00103 0.00103 -0.98075 D27 -2.99190 0.00001 0.00000 0.00111 0.00111 -2.99079 D28 -3.09915 0.00000 0.00000 0.00076 0.00076 -3.09839 D29 1.02834 0.00001 0.00000 0.00096 0.00096 1.02930 D30 -0.98179 0.00001 0.00000 0.00104 0.00104 -0.98075 D31 -1.56595 0.00000 0.00000 -0.00071 -0.00071 -1.56666 D32 0.39572 0.00000 0.00000 -0.00059 -0.00059 0.39514 D33 2.85656 -0.00001 0.00000 -0.00134 -0.00134 2.85522 D34 1.13869 -0.00001 0.00000 -0.00076 -0.00076 1.13793 D35 3.10036 -0.00001 0.00000 -0.00064 -0.00064 3.09972 D36 -0.72199 -0.00002 0.00000 -0.00140 -0.00140 -0.72338 D37 1.56626 0.00001 0.00000 0.00083 0.00083 1.56709 D38 -2.85688 0.00000 0.00000 0.00091 0.00091 -2.85597 D39 -0.39520 0.00001 0.00000 0.00083 0.00083 -0.39438 D40 -1.13837 0.00002 0.00000 0.00091 0.00091 -1.13747 D41 0.72167 0.00001 0.00000 0.00099 0.00099 0.72266 D42 -3.09984 0.00002 0.00000 0.00090 0.00090 -3.09894 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001747 0.001800 YES RMS Displacement 0.000528 0.001200 YES Predicted change in Energy=-3.719328D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4074 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9686 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4076 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4074 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6397 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6381 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9479 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2747 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9622 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6021 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.5055 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.3901 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.7357 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9516 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2655 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6193 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4969 -DE/DX = 0.0 ! ! A14 A(7,6,11) 97.7588 -DE/DX = 0.0 ! ! A15 A(8,6,11) 102.3939 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6378 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6393 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9489 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.619 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.3942 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.7599 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2647 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9516 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4971 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6014 -DE/DX = 0.0 ! ! A26 A(3,14,15) 97.7352 -DE/DX = 0.0 ! ! A27 A(3,14,16) 102.3903 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9629 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2745 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.5058 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -22.645 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -163.6877 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 89.739 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.6086 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 41.3488 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -65.2245 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 163.6708 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 22.6744 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -89.7216 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -41.3653 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.6382 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 65.2423 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.0409 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -67.2727 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.5549 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.5554 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.2417 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -58.9307 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -67.2724 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 171.4139 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.2415 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.0552 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.5674 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 67.2608 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 67.2605 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.2516 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -171.4234 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.5683 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 58.9195 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.2523 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -89.7225 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 22.6732 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.6687 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 65.242 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.6377 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -41.3667 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 89.7402 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -163.6873 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -22.6435 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -65.224 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 41.3485 -DE/DX = 0.0 ! ! 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I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 1 minutes 30.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 15:18:56 2014.