Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6428. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_frzn_optpart2_d .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity integr al=grid=ultrafine, ---------------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ chair_Ci_frzn_optpart2_d ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.44036 -0.00033 -0.3048 H 1.8037 -0.00027 -1.31758 C 1.07063 1.20782 0.2537 H 1.35882 2.1289 -0.21807 H 0.89548 1.27481 1.31009 C 1.07011 -1.20817 0.25362 H 0.89467 -1.27528 1.30995 H 1.35778 -2.12939 -0.21821 C -1.44039 0.00025 0.30476 H -1.8038 0.00046 1.31752 C -1.07063 -1.20776 -0.25358 H -1.35891 -2.12884 0.21818 H -0.89501 -1.27508 -1.30987 C -1.07005 1.20821 -0.25371 H -0.89522 1.27518 -1.31015 H -1.35774 2.1294 0.21816 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. The following ModRedundant input section has been read: B 3 14 D B 6 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3814 estimate D2E/DX2 ! ! R3 R(1,6) 1.3812 estimate D2E/DX2 ! ! R4 R(3,4) 1.0743 estimate D2E/DX2 ! ! R5 R(3,5) 1.0729 estimate D2E/DX2 ! ! R6 R(3,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0729 estimate D2E/DX2 ! ! R8 R(6,8) 1.0743 estimate D2E/DX2 ! ! R9 R(6,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3812 estimate D2E/DX2 ! ! R12 R(9,14) 1.3814 estimate D2E/DX2 ! ! R13 R(11,12) 1.0743 estimate D2E/DX2 ! ! R14 R(11,13) 1.0729 estimate D2E/DX2 ! ! R15 R(14,15) 1.0729 estimate D2E/DX2 ! ! R16 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.0917 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1063 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.9783 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0351 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.7609 estimate D2E/DX2 ! ! A6 A(1,3,14) 99.6334 estimate D2E/DX2 ! ! A7 A(4,3,5) 115.0027 estimate D2E/DX2 ! ! A8 A(4,3,14) 99.1832 estimate D2E/DX2 ! ! A9 A(5,3,14) 93.9126 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.7737 estimate D2E/DX2 ! ! A11 A(1,6,8) 120.0358 estimate D2E/DX2 ! ! A12 A(1,6,11) 99.6406 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.9976 estimate D2E/DX2 ! ! A14 A(7,6,11) 93.8924 estimate D2E/DX2 ! ! A15 A(8,6,11) 99.1763 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.104 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.0933 estimate D2E/DX2 ! ! A18 A(11,9,14) 121.9785 estimate D2E/DX2 ! ! A19 A(6,11,9) 99.6401 estimate D2E/DX2 ! ! A20 A(6,11,12) 99.1909 estimate D2E/DX2 ! ! A21 A(6,11,13) 93.8812 estimate D2E/DX2 ! ! A22 A(9,11,12) 120.0341 estimate D2E/DX2 ! ! A23 A(9,11,13) 119.7805 estimate D2E/DX2 ! ! A24 A(12,11,13) 114.9912 estimate D2E/DX2 ! ! A25 A(3,14,9) 99.6402 estimate D2E/DX2 ! ! A26 A(3,14,15) 93.9309 estimate D2E/DX2 ! ! A27 A(3,14,16) 99.1738 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.7587 estimate D2E/DX2 ! ! A29 A(9,14,16) 120.032 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.001 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -14.4129 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -167.6646 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 92.1531 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -178.7369 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 28.0115 estimate D2E/DX2 ! ! D6 D(6,1,3,14) -72.1709 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 167.6802 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 14.4093 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -92.1533 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -27.998 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 178.7311 estimate D2E/DX2 ! ! D12 D(3,1,6,11) 72.1684 estimate D2E/DX2 ! ! D13 D(1,3,14,9) 54.9924 estimate D2E/DX2 ! ! D14 D(1,3,14,15) -66.0931 estimate D2E/DX2 ! ! D15 D(1,3,14,16) 177.7892 estimate D2E/DX2 ! ! D16 D(4,3,14,9) 177.7933 estimate D2E/DX2 ! ! D17 D(4,3,14,15) 56.7078 estimate D2E/DX2 ! ! D18 D(4,3,14,16) -59.4099 estimate D2E/DX2 ! ! D19 D(5,3,14,9) -66.0897 estimate D2E/DX2 ! ! D20 D(5,3,14,15) 172.8248 estimate D2E/DX2 ! ! D21 D(5,3,14,16) 56.7071 estimate D2E/DX2 ! ! D22 D(1,6,11,9) -54.988 estimate D2E/DX2 ! ! D23 D(1,6,11,12) -177.7922 estimate D2E/DX2 ! ! D24 D(1,6,11,13) 66.108 estimate D2E/DX2 ! ! D25 D(7,6,11,9) 66.1039 estimate D2E/DX2 ! ! D26 D(7,6,11,12) -56.7003 estimate D2E/DX2 ! ! D27 D(7,6,11,13) -172.8001 estimate D2E/DX2 ! ! D28 D(8,6,11,9) -177.7897 estimate D2E/DX2 ! ! D29 D(8,6,11,12) 59.4061 estimate D2E/DX2 ! ! D30 D(8,6,11,13) -56.6937 estimate D2E/DX2 ! ! D31 D(10,9,11,6) -92.1593 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 14.42 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 167.6861 estimate D2E/DX2 ! ! D34 D(14,9,11,6) 72.161 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 178.7403 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -27.9936 estimate D2E/DX2 ! ! D37 D(10,9,14,3) 92.1546 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -167.6379 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -14.4034 estimate D2E/DX2 ! ! D40 D(11,9,14,3) -72.1673 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 28.0402 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -178.7253 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440363 -0.000330 -0.304796 2 1 0 1.803695 -0.000271 -1.317584 3 6 0 1.070632 1.207820 0.253700 4 1 0 1.358821 2.128903 -0.218075 5 1 0 0.895485 1.274814 1.310088 6 6 0 1.070111 -1.208171 0.253622 7 1 0 0.894670 -1.275279 1.309948 8 1 0 1.357784 -2.129393 -0.218206 9 6 0 -1.440388 0.000249 0.304765 10 1 0 -1.803804 0.000455 1.317525 11 6 0 -1.070626 -1.207764 -0.253584 12 1 0 -1.358913 -2.128840 0.218179 13 1 0 -0.895006 -1.275080 -1.309869 14 6 0 -1.070053 1.208214 -0.253710 15 1 0 -0.895220 1.275178 -1.310147 16 1 0 -1.357745 2.129404 0.218159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 C 1.381392 2.113243 0.000000 4 H 2.132558 2.437256 1.074253 0.000000 5 H 2.128552 3.058651 1.072902 1.810919 0.000000 6 C 1.381231 2.113257 2.415991 3.382590 2.704039 7 H 2.128538 3.058740 2.704145 3.760152 2.550093 8 H 2.132423 2.437341 3.382624 4.258297 3.760057 9 C 2.944536 3.627132 2.786765 3.555292 2.844555 10 H 3.627195 4.467420 3.294212 4.109811 2.984996 11 C 2.786680 3.294216 3.267624 4.127568 3.531834 12 H 3.555278 4.109923 4.127620 5.069988 4.226042 13 H 2.844135 2.984658 3.531752 4.225973 4.070871 14 C 2.786642 3.294039 2.200000 2.597761 2.512616 15 H 2.844749 2.985124 2.512913 2.646161 3.173682 16 H 3.555089 4.109590 2.597614 2.751369 2.645690 6 7 8 9 10 6 C 0.000000 7 H 1.072897 0.000000 8 H 1.074257 1.810867 0.000000 9 C 2.786664 2.844268 3.555087 0.000000 10 H 3.294245 2.984848 4.109788 1.075990 0.000000 11 C 2.200003 2.512286 2.597659 1.381221 2.113226 12 H 2.597892 2.645593 2.751523 2.132406 2.437291 13 H 2.512104 3.172756 2.645117 2.128602 3.058775 14 C 3.267507 3.531699 4.127381 1.381385 2.113256 15 H 3.531986 4.071048 4.226047 2.128519 3.058612 16 H 4.127366 4.225783 5.069701 2.132518 2.437211 11 12 13 14 15 11 C 0.000000 12 H 1.074268 0.000000 13 H 1.072899 1.810815 0.000000 14 C 2.415978 3.382610 2.704231 0.000000 15 H 2.704088 3.760071 2.550258 1.072898 0.000000 16 H 3.382554 4.258244 3.760254 1.074253 1.810898 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 -1.440363 -0.000330 0.304796 2 1 0 -1.803695 -0.000271 1.317584 3 6 0 -1.070632 1.207820 -0.253700 4 1 0 -1.358821 2.128903 0.218075 5 1 0 -0.895485 1.274814 -1.310088 6 6 0 -1.070111 -1.208171 -0.253622 7 1 0 -0.894670 -1.275279 -1.309948 8 1 0 -1.357784 -2.129393 0.218206 9 6 0 1.440388 0.000249 -0.304765 10 1 0 1.803804 0.000455 -1.317525 11 6 0 1.070626 -1.207764 0.253584 12 1 0 1.358913 -2.128840 -0.218179 13 1 0 0.895006 -1.275080 1.309869 14 6 0 1.070053 1.208214 0.253710 15 1 0 0.895220 1.275178 1.310147 16 1 0 1.357745 2.129404 -0.218159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617894 3.6638493 2.3300418 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7210741114 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615185219 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17052 -11.16987 -11.16962 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15288 -1.08957 -1.03946 -0.94006 -0.87945 Alpha occ. eigenvalues -- -0.75811 -0.74720 -0.65313 -0.63691 -0.60335 Alpha occ. eigenvalues -- -0.57886 -0.52961 -0.51245 -0.50422 -0.49619 Alpha occ. eigenvalues -- -0.47971 -0.30273 -0.30057 Alpha virt. eigenvalues -- 0.15806 0.16892 0.28180 0.28802 0.31316 Alpha virt. eigenvalues -- 0.31972 0.32723 0.32983 0.37698 0.38177 Alpha virt. eigenvalues -- 0.38744 0.38749 0.41747 0.53950 0.53999 Alpha virt. eigenvalues -- 0.58236 0.58633 0.87529 0.88085 0.88578 Alpha virt. eigenvalues -- 0.93206 0.98207 0.99652 1.06222 1.07157 Alpha virt. eigenvalues -- 1.07220 1.08352 1.11645 1.13243 1.18318 Alpha virt. eigenvalues -- 1.24301 1.30018 1.30330 1.31630 1.33880 Alpha virt. eigenvalues -- 1.34742 1.38112 1.40394 1.41090 1.43299 Alpha virt. eigenvalues -- 1.46198 1.51048 1.60784 1.64793 1.65625 Alpha virt. eigenvalues -- 1.75800 1.86359 1.97255 2.23375 2.26204 Alpha virt. eigenvalues -- 2.66224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272770 0.405888 0.441214 -0.046102 -0.051673 0.441374 2 H 0.405888 0.464224 -0.040909 -0.002139 0.002196 -0.040898 3 C 0.441214 -0.040909 5.304057 0.389707 0.397095 -0.105994 4 H -0.046102 -0.002139 0.389707 0.470933 -0.023618 0.003064 5 H -0.051673 0.002196 0.397095 -0.023618 0.469717 0.000589 6 C 0.441374 -0.040898 -0.105994 0.003064 0.000589 5.304176 7 H -0.051660 0.002195 0.000586 -0.000016 0.001812 0.397117 8 H -0.046117 -0.002140 0.003064 -0.000058 -0.000016 0.389718 9 C -0.038461 0.000026 -0.036280 0.000512 -0.003742 -0.036296 10 H 0.000026 0.000003 0.000134 -0.000007 0.000265 0.000130 11 C -0.036289 0.000131 -0.016842 0.000123 0.000322 0.096270 12 H 0.000512 -0.000007 0.000123 0.000000 -0.000005 -0.006564 13 H -0.003749 0.000266 0.000323 -0.000005 0.000002 -0.011873 14 C -0.036290 0.000133 0.096502 -0.006574 -0.011856 -0.016852 15 H -0.003742 0.000265 -0.011845 -0.000245 0.000523 0.000322 16 H 0.000512 -0.000007 -0.006578 -0.000047 -0.000245 0.000124 7 8 9 10 11 12 1 C -0.051660 -0.046117 -0.038461 0.000026 -0.036289 0.000512 2 H 0.002195 -0.002140 0.000026 0.000003 0.000131 -0.000007 3 C 0.000586 0.003064 -0.036280 0.000134 -0.016842 0.000123 4 H -0.000016 -0.000058 0.000512 -0.000007 0.000123 0.000000 5 H 0.001812 -0.000016 -0.003742 0.000265 0.000322 -0.000005 6 C 0.397117 0.389718 -0.036296 0.000130 0.096270 -0.006564 7 H 0.469679 -0.023621 -0.003748 0.000266 -0.011862 -0.000246 8 H -0.023621 0.470947 0.000512 -0.000007 -0.006569 -0.000047 9 C -0.003748 0.000512 5.272763 0.405893 0.441375 -0.046118 10 H 0.000266 -0.000007 0.405893 0.464230 -0.040906 -0.002141 11 C -0.011862 -0.006569 0.441375 -0.040906 5.304154 0.389716 12 H -0.000246 -0.000047 -0.046118 -0.002141 0.389716 0.470966 13 H 0.000525 -0.000247 -0.051648 0.002195 0.397111 -0.023629 14 C 0.000323 0.000123 0.441218 -0.040907 -0.106000 0.003065 15 H 0.000002 -0.000005 -0.051676 0.002196 0.000586 -0.000016 16 H -0.000005 0.000000 -0.046108 -0.002140 0.003065 -0.000058 13 14 15 16 1 C -0.003749 -0.036290 -0.003742 0.000512 2 H 0.000266 0.000133 0.000265 -0.000007 3 C 0.000323 0.096502 -0.011845 -0.006578 4 H -0.000005 -0.006574 -0.000245 -0.000047 5 H 0.000002 -0.011856 0.000523 -0.000245 6 C -0.011873 -0.016852 0.000322 0.000124 7 H 0.000525 0.000323 0.000002 -0.000005 8 H -0.000247 0.000123 -0.000005 0.000000 9 C -0.051648 0.441218 -0.051676 -0.046108 10 H 0.002195 -0.040907 0.002196 -0.002140 11 C 0.397111 -0.106000 0.000586 0.003065 12 H -0.023629 0.003065 -0.000016 -0.000058 13 H 0.469690 0.000587 0.001812 -0.000016 14 C 0.000587 5.304093 0.397099 0.389705 15 H 0.001812 0.397099 0.469728 -0.023622 16 H -0.000016 0.389705 -0.023622 0.470958 Mulliken charges: 1 1 C -0.248212 2 H 0.210773 3 C -0.414359 4 H 0.214472 5 H 0.218633 6 C -0.414407 7 H 0.218655 8 H 0.214463 9 C -0.248223 10 H 0.210771 11 C -0.414386 12 H 0.214450 13 H 0.218657 14 C -0.414368 15 H 0.218619 16 H 0.214463 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037440 3 C 0.018747 6 C 0.018711 9 C -0.037452 11 C 0.018721 14 C 0.018713 Electronic spatial extent (au): = 594.6576 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9743 YY= -35.6214 ZZ= -36.6098 XY= -0.0024 XZ= -1.9069 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2391 YY= 3.1137 ZZ= 2.1254 XY= -0.0024 XZ= -1.9069 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0010 YYY= -0.0014 ZZZ= 0.0002 XYY= -0.0003 XXY= 0.0034 XXZ= -0.0001 XZZ= 0.0001 YZZ= 0.0002 YYZ= 0.0006 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9042 YYYY= -307.7652 ZZZZ= -87.0842 XXXY= -0.0187 XXXZ= -13.5758 YYYX= -0.0081 YYYZ= -0.0051 ZZZX= -2.5975 ZZZY= -0.0006 XXYY= -116.4053 XXZZ= -78.7532 YYZZ= -68.7608 XXYZ= 0.0004 YYXZ= -4.1308 ZZXY= 0.0010 N-N= 2.277210741114D+02 E-N=-9.937150165486D+02 KE= 2.311159947510D+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 -0.000004638 0.000074237 -0.000008828 2 1 0.000006722 -0.000015413 -0.000001638 3 6 -0.011026473 -0.000061128 -0.002616321 4 1 -0.000009527 -0.000000476 -0.000003032 5 1 -0.000001202 0.000011277 0.000004909 6 6 -0.010950926 -0.000024226 -0.002564107 7 1 0.000014037 0.000006329 0.000008253 8 1 -0.000013029 0.000000286 -0.000005465 9 6 0.000011512 0.000073294 0.000017557 10 1 -0.000002717 -0.000013670 0.000001273 11 6 0.010944826 -0.000049174 0.002557322 12 1 0.000027681 0.000004990 0.000012168 13 1 -0.000023517 0.000020971 -0.000008971 14 6 0.010997693 -0.000042225 0.002612511 15 1 0.000027290 0.000012462 -0.000005076 16 1 0.000002267 0.000002464 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.011026473 RMS 0.003256575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011334260 RMS 0.001702713 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071901 RMS(Int)= 0.00014018 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439733 -0.000299 -0.304885 2 1 0 1.803110 -0.000192 -1.317656 3 6 0 1.069435 1.207781 0.253412 4 1 0 1.357344 2.128907 -0.218452 5 1 0 0.894240 1.274794 1.309790 6 6 0 1.069998 -1.208210 0.253702 7 1 0 0.894511 -1.275299 1.310021 8 1 0 1.357992 -2.129390 -0.218013 9 6 0 -1.439758 0.000280 0.304853 10 1 0 -1.803219 0.000535 1.317597 11 6 0 -1.070514 -1.207802 -0.253663 12 1 0 -1.359122 -2.128837 0.217986 13 1 0 -0.894846 -1.275100 -1.309942 14 6 0 -1.068856 1.208175 -0.253421 15 1 0 -0.893975 1.275158 -1.309849 16 1 0 -1.356269 2.129407 0.218536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 C 1.381402 2.113227 0.000000 4 H 2.132551 2.437215 1.074253 0.000000 5 H 2.128520 3.058611 1.072902 1.810938 0.000000 6 C 1.381221 2.113274 2.415991 3.382580 2.703983 7 H 2.128570 3.058780 2.704201 3.760194 2.550093 8 H 2.132430 2.437382 3.382634 4.258297 3.760016 9 C 2.943339 3.626118 2.785095 3.553686 2.842856 10 H 3.626180 4.466561 3.292731 4.108354 2.983300 11 C 2.786041 3.293648 3.266734 4.126665 3.530995 12 H 3.554948 4.109627 4.127004 5.069324 4.225444 13 H 2.843505 2.984028 3.530888 4.225042 4.070109 14 C 2.784973 3.292557 2.197537 2.595268 2.510341 15 H 2.843050 2.983429 2.510638 2.643572 3.171785 16 H 3.553483 4.108133 2.595121 2.748573 2.643102 6 7 8 9 10 6 C 0.000000 7 H 1.072897 0.000000 8 H 1.074257 1.810849 0.000000 9 C 2.786025 2.843637 3.554756 0.000000 10 H 3.293677 2.984217 4.109493 1.075990 0.000000 11 C 2.199820 2.512167 2.597737 1.381211 2.113243 12 H 2.597970 2.645737 2.751873 2.132413 2.437332 13 H 2.511985 3.172697 2.645261 2.128635 3.058815 14 C 3.266617 3.530836 4.126765 1.381394 2.113240 15 H 3.531147 4.070286 4.225448 2.128487 3.058572 16 H 4.126462 4.224851 5.069038 2.132511 2.437169 11 12 13 14 15 11 C 0.000000 12 H 1.074268 0.000000 13 H 1.072899 1.810796 0.000000 14 C 2.415978 3.382621 2.704287 0.000000 15 H 2.704032 3.760030 2.550258 1.072898 0.000000 16 H 3.382543 4.258245 3.760296 1.074253 1.810917 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 -1.439733 -0.000290 0.304885 2 1 0 -1.803110 -0.000184 1.317656 3 6 0 -1.069437 1.207789 -0.253412 4 1 0 -1.357347 2.128915 0.218452 5 1 0 -0.894242 1.274803 -1.309790 6 6 0 -1.069996 -1.208201 -0.253702 7 1 0 -0.894509 -1.275290 -1.310021 8 1 0 -1.357990 -2.129382 0.218013 9 6 0 1.439758 0.000292 -0.304853 10 1 0 1.803219 0.000548 -1.317597 11 6 0 1.070515 -1.207791 0.253663 12 1 0 1.359124 -2.128825 -0.217986 13 1 0 0.894848 -1.275088 1.309942 14 6 0 1.068854 1.208187 0.253421 15 1 0 0.893973 1.275170 1.309849 16 1 0 1.356266 2.129419 -0.218536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618549 3.6672782 2.3314111 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7604626802 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_frzn_optpart2_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000013 -0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615241696 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 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 0.000127966 -0.000203456 -0.000002950 2 1 0.000004015 -0.000023483 -0.000003239 3 6 -0.011216145 0.000067097 -0.002554188 4 1 0.000033356 0.000000706 0.000016697 5 1 0.000082134 0.000023319 0.000023378 6 6 -0.010750830 0.000115943 -0.002605422 7 1 -0.000000648 0.000010395 0.000002119 8 1 -0.000029038 0.000000291 -0.000017895 9 6 -0.000121185 -0.000204307 0.000011710 10 1 -0.000000034 -0.000021746 0.000002863 11 6 0.010744797 0.000091090 0.002598610 12 1 0.000043680 0.000004988 0.000024601 13 1 -0.000008825 0.000025024 -0.000002831 14 6 0.011187407 0.000085926 0.002550338 15 1 -0.000056008 0.000024548 -0.000023507 16 1 -0.000040642 0.000003666 -0.000020284 ------------------------------------------------------------------- Cartesian Forces: Max 0.011216145 RMS 0.003255538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011256455 RMS 0.001685007 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071904 RMS(Int)= 0.00014018 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439733 -0.000361 -0.304885 2 1 0 1.803110 -0.000351 -1.317656 3 6 0 1.070520 1.207858 0.253780 4 1 0 1.359029 2.128900 -0.217881 5 1 0 0.895325 1.274834 1.310161 6 6 0 1.068914 -1.208132 0.253333 7 1 0 0.893425 -1.275259 1.309650 8 1 0 1.356308 -2.129396 -0.218583 9 6 0 -1.439758 0.000217 0.304853 10 1 0 -1.803219 0.000376 1.317597 11 6 0 -1.069429 -1.207725 -0.253295 12 1 0 -1.357437 -2.128843 0.218556 13 1 0 -0.893761 -1.275060 -1.309571 14 6 0 -1.069940 1.208253 -0.253790 15 1 0 -0.895060 1.275198 -1.310220 16 1 0 -1.357953 2.129401 0.217966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 C 1.381383 2.113260 0.000000 4 H 2.132566 2.437298 1.074253 0.000000 5 H 2.128585 3.058690 1.072902 1.810901 0.000000 6 C 1.381240 2.113240 2.415991 3.382601 2.704096 7 H 2.128506 3.058701 2.704088 3.760111 2.550093 8 H 2.132416 2.437299 3.382613 4.258297 3.760099 9 C 2.943339 3.626117 2.786126 3.554961 2.843924 10 H 3.626180 4.466561 3.293644 4.109516 2.984366 11 C 2.785010 3.292734 3.266734 4.126952 3.530971 12 H 3.553672 4.108465 4.126717 5.069324 4.225110 13 H 2.842436 2.982962 3.530913 4.225375 4.070109 14 C 2.786004 3.293471 2.199817 2.597840 2.512497 15 H 2.844118 2.984494 2.512794 2.646305 3.173622 16 H 3.554758 4.109294 2.597692 2.751719 2.645834 6 7 8 9 10 6 C 0.000000 7 H 1.072897 0.000000 8 H 1.074257 1.810886 0.000000 9 C 2.784994 2.842569 3.553480 0.000000 10 H 3.292763 2.983152 4.108331 1.075990 0.000000 11 C 2.197540 2.510011 2.595165 1.381230 2.113210 12 H 2.595399 2.643004 2.748727 2.132398 2.437250 13 H 2.509829 3.170860 2.642528 2.128570 3.058736 14 C 3.266617 3.530861 4.126478 1.381375 2.113273 15 H 3.531122 4.070286 4.225114 2.128552 3.058651 16 H 4.126749 4.225185 5.069038 2.132525 2.437252 11 12 13 14 15 11 C 0.000000 12 H 1.074268 0.000000 13 H 1.072899 1.810833 0.000000 14 C 2.415978 3.382599 2.704174 0.000000 15 H 2.704145 3.760113 2.550259 1.072898 0.000000 16 H 3.382565 4.258245 3.760213 1.074253 1.810880 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 -1.439733 -0.000373 0.304885 2 1 0 -1.803110 -0.000364 1.317656 3 6 0 -1.070521 1.207847 -0.253780 4 1 0 -1.359032 2.128888 0.217881 5 1 0 -0.895327 1.274822 -1.310161 6 6 0 -1.068912 -1.208143 -0.253333 7 1 0 -0.893423 -1.275270 -1.309650 8 1 0 -1.356305 -2.129408 0.218583 9 6 0 1.439758 0.000209 -0.304853 10 1 0 1.803219 0.000368 -1.317597 11 6 0 1.069431 -1.207733 0.253295 12 1 0 1.357440 -2.128852 -0.218556 13 1 0 0.893762 -1.275069 1.309571 14 6 0 1.069938 1.208245 0.253790 15 1 0 0.895058 1.275189 1.310220 16 1 0 1.357950 2.129393 -0.217966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618547 3.6672784 2.3314112 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7604655893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_frzn_optpart2_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615241295 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0022 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 0.000128190 0.000351790 -0.000002899 2 1 0.000003990 -0.000007342 -0.000003240 3 6 -0.010826545 -0.000201381 -0.002657634 4 1 -0.000025538 -0.000000477 -0.000015467 5 1 -0.000015875 0.000007213 -0.000001217 6 6 -0.011140420 -0.000152318 -0.002501807 7 1 0.000097439 -0.000005754 0.000026746 8 1 0.000029833 -0.000000912 0.000014262 9 6 -0.000121205 0.000350907 0.000011602 10 1 0.000000036 -0.000005600 0.000002878 11 6 0.011134260 -0.000177330 0.002495069 12 1 -0.000015131 0.000003815 -0.000007559 13 1 -0.000106961 0.000008930 -0.000027490 14 6 0.010797672 -0.000182383 0.002653833 15 1 0.000041973 0.000008387 0.000001047 16 1 0.000018280 0.000002455 0.000011877 ------------------------------------------------------------------- Cartesian Forces: Max 0.011140420 RMS 0.003256113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011176056 RMS 0.001685226 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04995 0.00790 0.01524 0.01791 0.02377 Eigenvalues --- 0.02414 0.03566 0.04671 0.06018 0.06104 Eigenvalues --- 0.06211 0.06346 0.06740 0.07181 0.07291 Eigenvalues --- 0.07920 0.07991 0.07997 0.08309 0.08370 Eigenvalues --- 0.08962 0.09376 0.11170 0.13943 0.15172 Eigenvalues --- 0.15474 0.16912 0.22055 0.36483 0.36484 Eigenvalues --- 0.36696 0.36697 0.36698 0.36698 0.36866 Eigenvalues --- 0.36866 0.36866 0.36868 0.44552 0.48156 Eigenvalues --- 0.48864 0.48883 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 A12 1 -0.62189 0.60989 -0.11285 -0.11284 0.11103 A19 R12 R2 R3 R11 1 0.11101 -0.09018 -0.09017 0.08969 0.08968 RFO step: Lambda0=1.746461618D-07 Lambda=-6.93124386D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.03287177 RMS(Int)= 0.00118447 Iteration 2 RMS(Cart)= 0.00157218 RMS(Int)= 0.00018783 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00018783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00000 0.00014 0.00014 2.03346 R2 2.61045 -0.00004 0.00000 0.00191 0.00191 2.61236 R3 2.61015 0.00002 0.00000 0.00338 0.00338 2.61353 R4 2.03004 0.00000 0.00000 0.00056 0.00056 2.03061 R5 2.02749 0.00001 0.00000 0.00015 0.00015 2.02764 R6 4.15740 -0.01133 0.00000 -0.20967 -0.20967 3.94773 R7 2.02748 0.00001 0.00000 0.00020 0.00020 2.02768 R8 2.03005 0.00000 0.00000 0.00058 0.00058 2.03063 R9 4.15740 -0.01125 0.00000 -0.20480 -0.20480 3.95260 R10 2.03333 0.00000 0.00000 0.00014 0.00014 2.03346 R11 2.61013 0.00003 0.00000 0.00340 0.00340 2.61353 R12 2.61044 -0.00003 0.00000 0.00192 0.00193 2.61236 R13 2.03007 -0.00001 0.00000 0.00057 0.00057 2.03064 R14 2.02749 0.00000 0.00000 0.00020 0.00020 2.02768 R15 2.02748 0.00001 0.00000 0.00016 0.00016 2.02764 R16 2.03004 0.00000 0.00000 0.00057 0.00057 2.03061 A1 2.06109 0.00002 0.00000 0.00284 0.00277 2.06386 A2 2.06134 -0.00001 0.00000 0.00288 0.00281 2.06416 A3 2.12892 -0.00001 0.00000 -0.01489 -0.01546 2.11346 A4 2.09501 0.00000 0.00000 -0.00754 -0.00778 2.08723 A5 2.09022 0.00001 0.00000 -0.00555 -0.00612 2.08410 A6 1.73893 0.00002 0.00000 0.01949 0.01972 1.75865 A7 2.00718 0.00000 0.00000 -0.00627 -0.00655 2.00063 A8 1.73107 -0.00002 0.00000 0.00771 0.00765 1.73873 A9 1.63908 0.00000 0.00000 0.01577 0.01578 1.65486 A10 2.09045 0.00000 0.00000 -0.00629 -0.00686 2.08358 A11 2.09502 0.00000 0.00000 -0.00728 -0.00753 2.08749 A12 1.73906 -0.00002 0.00000 0.01865 0.01885 1.75791 A13 2.00709 0.00000 0.00000 -0.00651 -0.00683 2.00026 A14 1.63873 0.00002 0.00000 0.01735 0.01737 1.65610 A15 1.73095 0.00000 0.00000 0.00862 0.00857 1.73952 A16 2.06130 -0.00001 0.00000 0.00289 0.00282 2.06413 A17 2.06112 0.00001 0.00000 0.00283 0.00276 2.06388 A18 2.12893 -0.00001 0.00000 -0.01489 -0.01546 2.11347 A19 1.73905 -0.00001 0.00000 0.01866 0.01887 1.75792 A20 1.73121 -0.00002 0.00000 0.00852 0.00846 1.73967 A21 1.63854 0.00002 0.00000 0.01742 0.01745 1.65598 A22 2.09499 0.00001 0.00000 -0.00726 -0.00751 2.08748 A23 2.09056 -0.00001 0.00000 -0.00636 -0.00693 2.08363 A24 2.00698 0.00001 0.00000 -0.00646 -0.00678 2.00020 A25 1.73905 0.00000 0.00000 0.01942 0.01965 1.75870 A26 1.63940 -0.00001 0.00000 0.01562 0.01563 1.65504 A27 1.73091 0.00000 0.00000 0.00777 0.00772 1.73863 A28 2.09018 0.00001 0.00000 -0.00552 -0.00609 2.08410 A29 2.09495 0.00000 0.00000 -0.00752 -0.00776 2.08719 A30 2.00715 0.00000 0.00000 -0.00627 -0.00654 2.00060 D1 -0.25155 0.00000 0.00000 -0.02645 -0.02638 -0.27793 D2 -2.92630 0.00000 0.00000 0.02203 0.02198 -2.90432 D3 1.60837 -0.00001 0.00000 -0.00704 -0.00705 1.60133 D4 -3.11955 0.00000 0.00000 0.01158 0.01157 -3.10798 D5 0.48889 0.00000 0.00000 0.06007 0.05992 0.54881 D6 -1.25962 -0.00001 0.00000 0.03100 0.03089 -1.22873 D7 2.92657 -0.00001 0.00000 -0.02420 -0.02413 2.90244 D8 0.25149 -0.00001 0.00000 0.02608 0.02600 0.27749 D9 -1.60838 0.00000 0.00000 0.00602 0.00603 -1.60235 D10 -0.48866 -0.00001 0.00000 -0.06225 -0.06209 -0.55075 D11 3.11945 -0.00001 0.00000 -0.01197 -0.01196 3.10749 D12 1.25958 0.00000 0.00000 -0.03202 -0.03192 1.22765 D13 0.95980 0.00001 0.00000 0.00434 0.00421 0.96401 D14 -1.15354 0.00000 0.00000 0.00275 0.00261 -1.15093 D15 3.10301 0.00001 0.00000 0.00462 0.00459 3.10759 D16 3.10308 0.00001 0.00000 0.00460 0.00457 3.10764 D17 0.98974 -0.00001 0.00000 0.00301 0.00296 0.99270 D18 -1.03690 0.00000 0.00000 0.00488 0.00494 -1.03196 D19 -1.15348 0.00000 0.00000 0.00275 0.00261 -1.15088 D20 3.01636 -0.00001 0.00000 0.00116 0.00101 3.01737 D21 0.98973 0.00000 0.00000 0.00303 0.00298 0.99271 D22 -0.95972 0.00000 0.00000 -0.00252 -0.00239 -0.96211 D23 -3.10306 0.00000 0.00000 -0.00309 -0.00304 -3.10610 D24 1.15380 -0.00001 0.00000 -0.00150 -0.00137 1.15243 D25 1.15373 0.00000 0.00000 -0.00145 -0.00132 1.15242 D26 -0.98961 0.00000 0.00000 -0.00201 -0.00196 -0.99157 D27 -3.01593 -0.00001 0.00000 -0.00042 -0.00029 -3.01622 D28 -3.10302 0.00000 0.00000 -0.00309 -0.00304 -3.10606 D29 1.03683 0.00000 0.00000 -0.00365 -0.00369 1.03314 D30 -0.98949 -0.00001 0.00000 -0.00206 -0.00202 -0.99151 D31 -1.60848 0.00001 0.00000 0.00606 0.00607 -1.60241 D32 0.25168 -0.00002 0.00000 0.02600 0.02592 0.27760 D33 2.92667 -0.00001 0.00000 -0.02425 -0.02418 2.90250 D34 1.25945 0.00001 0.00000 -0.03196 -0.03187 1.22758 D35 3.11961 -0.00002 0.00000 -0.01202 -0.01201 3.10759 D36 -0.48858 -0.00001 0.00000 -0.06227 -0.06211 -0.55070 D37 1.60840 -0.00001 0.00000 -0.00703 -0.00704 1.60136 D38 -2.92583 -0.00002 0.00000 0.02183 0.02178 -2.90405 D39 -0.25139 0.00000 0.00000 -0.02648 -0.02641 -0.27779 D40 -1.25956 0.00000 0.00000 0.03099 0.03088 -1.22868 D41 0.48939 -0.00002 0.00000 0.05985 0.05970 0.54910 D42 -3.11935 0.00000 0.00000 0.01153 0.01152 -3.10783 Item Value Threshold Converged? Maximum Force 0.011334 0.000450 NO RMS Force 0.001703 0.000300 NO Maximum Displacement 0.102835 0.001800 NO RMS Displacement 0.034345 0.001200 NO Predicted change in Energy=-3.485093D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413307 0.000134 -0.309738 2 1 0 1.781768 0.000675 -1.320751 3 6 0 1.016215 1.203572 0.242616 4 1 0 1.312502 2.125028 -0.224065 5 1 0 0.855983 1.269952 1.301486 6 6 0 1.017097 -1.204427 0.242341 7 1 0 0.858790 -1.271334 1.301490 8 1 0 1.313676 -2.125570 -0.224800 9 6 0 -1.413336 0.000721 0.309719 10 1 0 -1.781854 0.001418 1.320711 11 6 0 -1.017606 -1.204024 -0.242302 12 1 0 -1.314699 -2.125030 0.224796 13 1 0 -0.859198 -1.271066 -1.301428 14 6 0 -1.015696 1.203977 -0.242636 15 1 0 -0.855621 1.270331 -1.301531 16 1 0 -1.311522 2.125552 0.224109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076063 0.000000 3 C 1.382404 2.115927 0.000000 4 H 2.129008 2.436351 1.074551 0.000000 5 H 2.125816 3.056840 1.072980 1.807449 0.000000 6 C 1.383019 2.116660 2.407999 3.374918 2.696349 7 H 2.126071 3.057130 2.696508 3.750793 2.541288 8 H 2.129732 2.437445 3.374929 4.250599 3.750814 9 C 2.893724 3.587077 2.711839 3.496828 2.782869 10 H 3.587119 4.435846 3.230581 4.058460 2.927069 11 C 2.713647 3.232777 3.188744 4.063536 3.466147 12 H 3.499153 4.061459 4.063627 5.016638 4.170974 13 H 2.786338 2.931280 3.467719 4.172583 4.021664 14 C 2.711788 3.230491 2.089050 2.503834 2.427312 15 H 2.783000 2.927152 2.427471 2.567528 3.115331 16 H 3.496725 4.058342 2.503747 2.662023 2.567269 6 7 8 9 10 6 C 0.000000 7 H 1.073002 0.000000 8 H 1.074563 1.807264 0.000000 9 C 2.713656 2.786447 3.499060 0.000000 10 H 3.232812 2.931428 4.061403 1.076063 0.000000 11 C 2.091625 2.430779 2.506876 1.383018 2.116643 12 H 2.507009 2.571405 2.666551 2.129732 2.437426 13 H 2.430669 3.118761 2.571126 2.126101 3.057143 14 C 3.188708 3.467735 4.063518 1.382403 2.115939 15 H 3.466272 4.021813 4.171012 2.125813 3.056829 16 H 4.063442 4.172509 5.016495 2.128991 2.436328 11 12 13 14 15 11 C 0.000000 12 H 1.074569 0.000000 13 H 1.073004 1.807235 0.000000 14 C 2.408002 3.374935 2.696548 0.000000 15 H 2.696412 3.750854 2.541399 1.072980 0.000000 16 H 3.374908 4.250583 3.750850 1.074553 1.807437 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 -1.417685 0.000271 0.289069 2 1 0 -1.800869 0.000851 1.294594 3 6 0 -1.012460 1.203670 -0.257432 4 1 0 -1.315447 2.125156 0.204869 5 1 0 -0.836779 1.270031 -1.313850 6 6 0 -1.013566 -1.204328 -0.257162 7 1 0 -0.839817 -1.271255 -1.313886 8 1 0 -1.317018 -2.125443 0.205603 9 6 0 1.417702 0.000598 -0.289049 10 1 0 1.800943 0.001256 -1.294553 11 6 0 1.013844 -1.204108 0.257139 12 1 0 1.317642 -2.125144 -0.205568 13 1 0 0.839982 -1.271130 1.313840 14 6 0 1.012148 1.203893 0.257436 15 1 0 0.836635 1.270267 1.313881 16 1 0 1.314842 2.125439 -0.204943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5955558 3.9014164 2.4277819 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5967811430 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_frzn_optpart2_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000002 0.006563 0.000046 Ang= 0.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618533589 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0017 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 0.002942070 -0.000607389 -0.000774745 2 1 -0.000125150 -0.000035110 0.000093090 3 6 -0.006499684 0.001893744 -0.000836633 4 1 0.000505785 0.000444853 0.000267475 5 1 0.001064967 0.000291711 0.000468628 6 6 -0.006258066 -0.001311214 -0.001132906 7 1 0.000861586 -0.000276017 0.000427350 8 1 0.000461547 -0.000406570 0.000200640 9 6 -0.002937752 -0.000608758 0.000776963 10 1 0.000127533 -0.000033257 -0.000092639 11 6 0.006252624 -0.001318888 0.001127584 12 1 -0.000452751 -0.000403410 -0.000195841 13 1 -0.000867849 -0.000268990 -0.000428337 14 6 0.006486479 0.001903727 0.000836575 15 1 -0.001050279 0.000290805 -0.000466755 16 1 -0.000511062 0.000444762 -0.000270449 ------------------------------------------------------------------- Cartesian Forces: Max 0.006499684 RMS 0.002057611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003692160 RMS 0.000824758 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04978 0.00816 0.01448 0.01858 0.02388 Eigenvalues --- 0.02438 0.03562 0.04607 0.06028 0.06151 Eigenvalues --- 0.06265 0.06327 0.06900 0.07165 0.07303 Eigenvalues --- 0.07843 0.08000 0.08008 0.08431 0.08451 Eigenvalues --- 0.09093 0.09409 0.11327 0.14187 0.14969 Eigenvalues --- 0.15309 0.16924 0.22067 0.36483 0.36484 Eigenvalues --- 0.36696 0.36697 0.36698 0.36701 0.36866 Eigenvalues --- 0.36866 0.36868 0.36868 0.44418 0.48010 Eigenvalues --- 0.48864 0.49006 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 A12 1 -0.62200 0.61126 -0.11253 -0.11253 0.11054 A19 R12 R2 R3 R11 1 0.11053 -0.09036 -0.09036 0.08972 0.08972 RFO step: Lambda0=6.364092552D-10 Lambda=-1.60968237D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01988761 RMS(Int)= 0.00036962 Iteration 2 RMS(Cart)= 0.00026816 RMS(Int)= 0.00026392 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03346 -0.00013 0.00000 -0.00055 -0.00055 2.03291 R2 2.61236 0.00290 0.00000 0.01183 0.01182 2.62419 R3 2.61353 0.00221 0.00000 0.01084 0.01085 2.62437 R4 2.03061 0.00040 0.00000 0.00239 0.00239 2.03300 R5 2.02764 0.00032 0.00000 0.00165 0.00165 2.02929 R6 3.94773 -0.00346 0.00000 -0.14526 -0.14526 3.80247 R7 2.02768 0.00031 0.00000 0.00167 0.00167 2.02935 R8 2.03063 0.00039 0.00000 0.00233 0.00233 2.03296 R9 3.95260 -0.00369 0.00000 -0.14668 -0.14668 3.80592 R10 2.03346 -0.00013 0.00000 -0.00055 -0.00055 2.03291 R11 2.61353 0.00221 0.00000 0.01085 0.01085 2.62437 R12 2.61236 0.00290 0.00000 0.01182 0.01182 2.62419 R13 2.03064 0.00039 0.00000 0.00232 0.00232 2.03296 R14 2.02768 0.00031 0.00000 0.00167 0.00167 2.02935 R15 2.02764 0.00032 0.00000 0.00165 0.00165 2.02929 R16 2.03061 0.00040 0.00000 0.00239 0.00239 2.03300 A1 2.06386 -0.00008 0.00000 -0.00120 -0.00129 2.06257 A2 2.06416 -0.00015 0.00000 -0.00191 -0.00199 2.06217 A3 2.11346 0.00016 0.00000 -0.00845 -0.00912 2.10434 A4 2.08723 0.00010 0.00000 -0.00635 -0.00676 2.08047 A5 2.08410 -0.00026 0.00000 -0.00916 -0.00999 2.07411 A6 1.75865 -0.00004 0.00000 0.01945 0.01957 1.77822 A7 2.00063 -0.00027 0.00000 -0.01292 -0.01349 1.98714 A8 1.73873 0.00025 0.00000 0.01266 0.01263 1.75136 A9 1.65486 0.00067 0.00000 0.02520 0.02527 1.68013 A10 2.08358 -0.00019 0.00000 -0.00868 -0.00948 2.07411 A11 2.08749 0.00003 0.00000 -0.00689 -0.00728 2.08021 A12 1.75791 0.00010 0.00000 0.01961 0.01974 1.77765 A13 2.00026 -0.00022 0.00000 -0.01233 -0.01286 1.98740 A14 1.65610 0.00047 0.00000 0.02419 0.02424 1.68035 A15 1.73952 0.00020 0.00000 0.01229 0.01227 1.75179 A16 2.06413 -0.00014 0.00000 -0.00187 -0.00196 2.06217 A17 2.06388 -0.00008 0.00000 -0.00122 -0.00131 2.06257 A18 2.11347 0.00016 0.00000 -0.00845 -0.00912 2.10434 A19 1.75792 0.00010 0.00000 0.01961 0.01974 1.77766 A20 1.73967 0.00020 0.00000 0.01215 0.01213 1.75180 A21 1.65598 0.00047 0.00000 0.02429 0.02435 1.68033 A22 2.08748 0.00003 0.00000 -0.00688 -0.00728 2.08021 A23 2.08363 -0.00019 0.00000 -0.00873 -0.00953 2.07410 A24 2.00020 -0.00022 0.00000 -0.01227 -0.01281 1.98739 A25 1.75870 -0.00005 0.00000 0.01940 0.01952 1.77822 A26 1.65504 0.00067 0.00000 0.02503 0.02510 1.68013 A27 1.73863 0.00026 0.00000 0.01275 0.01272 1.75135 A28 2.08410 -0.00026 0.00000 -0.00915 -0.00997 2.07413 A29 2.08719 0.00010 0.00000 -0.00632 -0.00673 2.08046 A30 2.00060 -0.00027 0.00000 -0.01290 -0.01347 1.98713 D1 -0.27793 -0.00046 0.00000 -0.03318 -0.03304 -0.31097 D2 -2.90432 0.00054 0.00000 0.03160 0.03143 -2.87289 D3 1.60133 -0.00015 0.00000 -0.00749 -0.00746 1.59387 D4 -3.10798 -0.00021 0.00000 0.00906 0.00913 -3.09885 D5 0.54881 0.00079 0.00000 0.07385 0.07361 0.62242 D6 -1.22873 0.00010 0.00000 0.03476 0.03472 -1.19401 D7 2.90244 -0.00046 0.00000 -0.03028 -0.03013 2.87231 D8 0.27749 0.00042 0.00000 0.03298 0.03284 0.31032 D9 -1.60235 0.00010 0.00000 0.00784 0.00780 -1.59455 D10 -0.55075 -0.00070 0.00000 -0.07241 -0.07218 -0.62292 D11 3.10749 0.00018 0.00000 -0.00915 -0.00921 3.09828 D12 1.22765 -0.00014 0.00000 -0.03429 -0.03424 1.19341 D13 0.96401 -0.00024 0.00000 -0.00562 -0.00571 0.95830 D14 -1.15093 -0.00014 0.00000 -0.00709 -0.00722 -1.15815 D15 3.10759 -0.00006 0.00000 -0.00181 -0.00184 3.10575 D16 3.10764 -0.00006 0.00000 -0.00184 -0.00188 3.10577 D17 0.99270 0.00004 0.00000 -0.00331 -0.00338 0.98932 D18 -1.03196 0.00012 0.00000 0.00197 0.00199 -1.02997 D19 -1.15088 -0.00014 0.00000 -0.00712 -0.00726 -1.15813 D20 3.01737 -0.00004 0.00000 -0.00859 -0.00876 3.00861 D21 0.99271 0.00004 0.00000 -0.00331 -0.00338 0.98932 D22 -0.96211 0.00015 0.00000 0.00447 0.00456 -0.95755 D23 -3.10610 0.00002 0.00000 0.00137 0.00140 -3.10470 D24 1.15243 0.00010 0.00000 0.00622 0.00635 1.15879 D25 1.15242 0.00011 0.00000 0.00625 0.00638 1.15879 D26 -0.99157 -0.00002 0.00000 0.00315 0.00322 -0.98835 D27 -3.01622 0.00006 0.00000 0.00800 0.00817 -3.00805 D28 -3.10606 0.00002 0.00000 0.00134 0.00137 -3.10469 D29 1.03314 -0.00010 0.00000 -0.00176 -0.00179 1.03135 D30 -0.99151 -0.00002 0.00000 0.00309 0.00316 -0.98835 D31 -1.60241 0.00010 0.00000 0.00789 0.00785 -1.59456 D32 0.27760 0.00041 0.00000 0.03288 0.03273 0.31033 D33 2.90250 -0.00047 0.00000 -0.03034 -0.03019 2.87231 D34 1.22758 -0.00014 0.00000 -0.03422 -0.03417 1.19341 D35 3.10759 0.00018 0.00000 -0.00924 -0.00930 3.09830 D36 -0.55070 -0.00070 0.00000 -0.07246 -0.07222 -0.62291 D37 1.60136 -0.00015 0.00000 -0.00750 -0.00747 1.59389 D38 -2.90405 0.00053 0.00000 0.03137 0.03119 -2.87286 D39 -0.27779 -0.00046 0.00000 -0.03328 -0.03314 -0.31093 D40 -1.22868 0.00010 0.00000 0.03472 0.03468 -1.19400 D41 0.54910 0.00078 0.00000 0.07358 0.07334 0.62244 D42 -3.10783 -0.00022 0.00000 0.00894 0.00901 -3.09882 Item Value Threshold Converged? Maximum Force 0.003692 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.071788 0.001800 NO RMS Displacement 0.019859 0.001200 NO Predicted change in Energy=-8.687761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402440 -0.000143 -0.308313 2 1 0 1.773828 -0.000263 -1.317943 3 6 0 0.978658 1.205814 0.234324 4 1 0 1.288139 2.126812 -0.227588 5 1 0 0.844552 1.276764 1.297408 6 6 0 0.979109 -1.206379 0.234305 7 1 0 0.845480 -1.277567 1.297465 8 1 0 1.288660 -2.127057 -0.228150 9 6 0 -1.402465 0.000449 0.308313 10 1 0 -1.773873 0.000497 1.317936 11 6 0 -0.979627 -1.205970 -0.234284 12 1 0 -1.289575 -2.126514 0.228171 13 1 0 -0.846010 -1.277224 -1.297442 14 6 0 -0.978184 1.206221 -0.234340 15 1 0 -0.844054 1.277121 -1.297424 16 1 0 -1.287271 2.127350 0.227577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075770 0.000000 3 C 1.388661 2.120484 0.000000 4 H 2.131553 2.439102 1.075815 0.000000 5 H 2.126046 3.055228 1.073856 1.801378 0.000000 6 C 1.388759 2.120323 2.412193 3.379202 2.704496 7 H 2.126157 3.055110 2.704660 3.756532 2.554332 8 H 2.131464 2.438501 3.379056 4.253869 3.756403 9 C 2.871884 3.568410 2.669855 3.471017 2.767016 10 H 3.568423 4.419733 3.194280 4.035563 2.912976 11 C 2.670906 3.195240 3.141843 4.031159 3.440593 12 H 3.472207 4.036812 4.031046 4.994308 4.156931 13 H 2.768545 2.914550 3.441104 4.157721 4.014238 14 C 2.669860 3.194272 2.012181 2.446170 2.381931 15 H 2.767033 2.912977 2.381935 2.532345 3.095892 16 H 3.471015 4.035554 2.446162 2.615322 2.532332 6 7 8 9 10 6 C 0.000000 7 H 1.073887 0.000000 8 H 1.075795 1.801539 0.000000 9 C 2.670918 2.768574 3.472208 0.000000 10 H 3.195264 2.914597 4.036827 1.075770 0.000000 11 C 2.014006 2.383777 2.448175 1.388758 2.120324 12 H 2.448186 2.534277 2.618306 2.131464 2.438505 13 H 2.383763 3.097528 2.534249 2.126155 3.055110 14 C 3.141857 3.441131 4.031050 1.388659 2.120484 15 H 3.440623 4.014275 4.156951 2.126054 3.055231 16 H 4.031163 4.157734 4.994306 2.131548 2.439092 11 12 13 14 15 11 C 0.000000 12 H 1.075795 0.000000 13 H 1.073888 1.801538 0.000000 14 C 2.412192 3.379054 2.704655 0.000000 15 H 2.704513 3.756416 2.554345 1.073855 0.000000 16 H 3.379199 4.253865 3.756530 1.075816 1.801377 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 -1.409220 0.000259 0.275729 2 1 0 -1.803907 0.000252 1.276481 3 6 0 -0.972635 1.206091 -0.256944 4 1 0 -1.292478 2.127181 0.197669 5 1 0 -0.813908 1.276994 -1.316635 6 6 0 -0.973769 -1.206102 -0.256929 7 1 0 -0.815556 -1.277337 -1.316707 8 1 0 -1.294214 -2.126688 0.198230 9 6 0 1.409222 0.000052 -0.275727 10 1 0 1.803928 -0.000013 -1.276471 11 6 0 0.973581 -1.206242 0.256927 12 1 0 1.293904 -2.126878 -0.198218 13 1 0 0.815342 -1.277448 1.316704 14 6 0 0.972819 1.205950 0.256944 15 1 0 0.814108 1.276897 1.316634 16 1 0 1.292789 2.126987 -0.197687 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925870 4.0584126 2.4802968 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0626743285 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_frzn_optpart2_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000001 0.004311 0.000096 Ang= 0.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619284454 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0016 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 0.001557825 -0.000311488 -0.000792568 2 1 -0.000038832 0.000026742 -0.000138524 3 6 -0.000465607 0.000191093 0.000619458 4 1 0.000555957 -0.000116279 -0.000008126 5 1 0.000493176 0.000179831 0.000375542 6 6 -0.000186953 0.000131989 0.000511766 7 1 0.000383867 -0.000189370 0.000322867 8 1 0.000495283 0.000087297 -0.000009990 9 6 -0.001558481 -0.000312092 0.000792092 10 1 0.000039638 0.000026618 0.000138611 11 6 0.000185838 0.000131362 -0.000513476 12 1 -0.000494541 0.000087241 0.000010571 13 1 -0.000384703 -0.000189302 -0.000322304 14 6 0.000466933 0.000193868 -0.000617479 15 1 -0.000492688 0.000178853 -0.000375665 16 1 -0.000556711 -0.000116363 0.000007223 ------------------------------------------------------------------- Cartesian Forces: Max 0.001558481 RMS 0.000474591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001471935 RMS 0.000328325 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04946 0.00832 0.01441 0.01970 0.02401 Eigenvalues --- 0.02483 0.03553 0.04527 0.06023 0.06160 Eigenvalues --- 0.06218 0.06403 0.07044 0.07096 0.07285 Eigenvalues --- 0.07744 0.08007 0.08016 0.08449 0.08552 Eigenvalues --- 0.09243 0.09591 0.11507 0.14509 0.14758 Eigenvalues --- 0.15118 0.16981 0.22075 0.36483 0.36484 Eigenvalues --- 0.36696 0.36697 0.36698 0.36701 0.36866 Eigenvalues --- 0.36866 0.36868 0.36872 0.44356 0.47936 Eigenvalues --- 0.48864 0.48998 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A12 1 -0.62080 0.61516 -0.11230 -0.11230 0.10945 A19 R12 R2 R3 R11 1 0.10944 -0.09060 -0.09060 0.08971 0.08970 RFO step: Lambda0=2.191864591D-07 Lambda=-8.27433861D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00493653 RMS(Int)= 0.00000463 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R2 2.62419 0.00067 0.00000 0.00071 0.00071 2.62490 R3 2.62437 0.00036 0.00000 0.00053 0.00053 2.62491 R4 2.03300 0.00006 0.00000 0.00008 0.00008 2.03308 R5 2.02929 0.00032 0.00000 0.00080 0.00080 2.03009 R6 3.80247 0.00147 0.00000 0.01762 0.01762 3.82009 R7 2.02935 0.00028 0.00000 0.00071 0.00071 2.03007 R8 2.03296 0.00007 0.00000 0.00011 0.00011 2.03307 R9 3.80592 0.00145 0.00000 0.01404 0.01404 3.81996 R10 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R11 2.62437 0.00036 0.00000 0.00053 0.00053 2.62491 R12 2.62419 0.00067 0.00000 0.00071 0.00071 2.62490 R13 2.03296 0.00007 0.00000 0.00011 0.00011 2.03307 R14 2.02935 0.00028 0.00000 0.00071 0.00071 2.03007 R15 2.02929 0.00032 0.00000 0.00080 0.00080 2.03009 R16 2.03300 0.00006 0.00000 0.00008 0.00008 2.03308 A1 2.06257 0.00014 0.00000 0.00031 0.00031 2.06288 A2 2.06217 0.00019 0.00000 0.00064 0.00064 2.06281 A3 2.10434 -0.00037 0.00000 -0.00162 -0.00162 2.10273 A4 2.08047 -0.00037 0.00000 -0.00346 -0.00346 2.07701 A5 2.07411 0.00006 0.00000 0.00073 0.00073 2.07484 A6 1.77822 0.00008 0.00000 0.00020 0.00020 1.77842 A7 1.98714 -0.00004 0.00000 -0.00073 -0.00074 1.98639 A8 1.75136 0.00031 0.00000 0.00319 0.00319 1.75455 A9 1.68013 0.00028 0.00000 0.00309 0.00309 1.68322 A10 2.07411 0.00009 0.00000 0.00087 0.00086 2.07497 A11 2.08021 -0.00037 0.00000 -0.00326 -0.00326 2.07695 A12 1.77765 0.00013 0.00000 0.00083 0.00083 1.77848 A13 1.98740 -0.00004 0.00000 -0.00087 -0.00088 1.98651 A14 1.68035 0.00017 0.00000 0.00267 0.00267 1.68302 A15 1.75179 0.00027 0.00000 0.00257 0.00258 1.75436 A16 2.06217 0.00019 0.00000 0.00064 0.00064 2.06281 A17 2.06257 0.00013 0.00000 0.00031 0.00031 2.06288 A18 2.10434 -0.00037 0.00000 -0.00161 -0.00162 2.10273 A19 1.77766 0.00013 0.00000 0.00082 0.00082 1.77848 A20 1.75180 0.00027 0.00000 0.00257 0.00257 1.75437 A21 1.68033 0.00017 0.00000 0.00268 0.00268 1.68301 A22 2.08021 -0.00037 0.00000 -0.00326 -0.00326 2.07695 A23 2.07410 0.00009 0.00000 0.00087 0.00086 2.07497 A24 1.98739 -0.00004 0.00000 -0.00087 -0.00088 1.98651 A25 1.77822 0.00008 0.00000 0.00020 0.00020 1.77842 A26 1.68013 0.00028 0.00000 0.00309 0.00309 1.68322 A27 1.75135 0.00031 0.00000 0.00319 0.00320 1.75454 A28 2.07413 0.00005 0.00000 0.00072 0.00072 2.07484 A29 2.08046 -0.00037 0.00000 -0.00345 -0.00345 2.07701 A30 1.98713 -0.00004 0.00000 -0.00073 -0.00074 1.98639 D1 -0.31097 -0.00035 0.00000 -0.00398 -0.00398 -0.31495 D2 -2.87289 0.00032 0.00000 0.00268 0.00268 -2.87021 D3 1.59387 -0.00008 0.00000 -0.00140 -0.00140 1.59246 D4 -3.09885 -0.00025 0.00000 -0.00203 -0.00203 -3.10088 D5 0.62242 0.00042 0.00000 0.00463 0.00463 0.62705 D6 -1.19401 0.00002 0.00000 0.00055 0.00055 -1.19346 D7 2.87231 -0.00027 0.00000 -0.00199 -0.00199 2.87032 D8 0.31032 0.00032 0.00000 0.00435 0.00435 0.31467 D9 -1.59455 0.00005 0.00000 0.00202 0.00202 -1.59252 D10 -0.62292 -0.00038 0.00000 -0.00400 -0.00400 -0.62693 D11 3.09828 0.00021 0.00000 0.00234 0.00234 3.10062 D12 1.19341 -0.00005 0.00000 0.00001 0.00001 1.19342 D13 0.95830 0.00031 0.00000 0.00105 0.00105 0.95935 D14 -1.15815 0.00015 0.00000 -0.00073 -0.00072 -1.15887 D15 3.10575 0.00005 0.00000 -0.00143 -0.00143 3.10432 D16 3.10577 0.00005 0.00000 -0.00144 -0.00144 3.10433 D17 0.98932 -0.00011 0.00000 -0.00322 -0.00322 0.98610 D18 -1.02997 -0.00021 0.00000 -0.00392 -0.00392 -1.03389 D19 -1.15813 0.00015 0.00000 -0.00074 -0.00074 -1.15887 D20 3.00861 -0.00002 0.00000 -0.00252 -0.00251 3.00609 D21 0.98932 -0.00012 0.00000 -0.00322 -0.00322 0.98610 D22 -0.95755 -0.00033 0.00000 -0.00167 -0.00167 -0.95922 D23 -3.10470 -0.00008 0.00000 0.00062 0.00062 -3.10408 D24 1.15879 -0.00014 0.00000 0.00030 0.00029 1.15908 D25 1.15879 -0.00014 0.00000 0.00029 0.00029 1.15908 D26 -0.98835 0.00011 0.00000 0.00258 0.00258 -0.98578 D27 -3.00805 0.00004 0.00000 0.00225 0.00225 -3.00580 D28 -3.10469 -0.00008 0.00000 0.00061 0.00061 -3.10408 D29 1.03135 0.00017 0.00000 0.00289 0.00290 1.03424 D30 -0.98835 0.00011 0.00000 0.00257 0.00257 -0.98578 D31 -1.59456 0.00005 0.00000 0.00203 0.00203 -1.59253 D32 0.31033 0.00032 0.00000 0.00434 0.00434 0.31467 D33 2.87231 -0.00027 0.00000 -0.00199 -0.00199 2.87032 D34 1.19341 -0.00005 0.00000 0.00001 0.00001 1.19342 D35 3.09830 0.00021 0.00000 0.00233 0.00232 3.10062 D36 -0.62291 -0.00038 0.00000 -0.00401 -0.00401 -0.62692 D37 1.59389 -0.00008 0.00000 -0.00142 -0.00142 1.59247 D38 -2.87286 0.00032 0.00000 0.00266 0.00266 -2.87020 D39 -0.31093 -0.00035 0.00000 -0.00401 -0.00400 -0.31493 D40 -1.19400 0.00002 0.00000 0.00054 0.00054 -1.19346 D41 0.62244 0.00042 0.00000 0.00461 0.00461 0.62705 D42 -3.09882 -0.00025 0.00000 -0.00205 -0.00205 -3.10087 Item Value Threshold Converged? Maximum Force 0.001472 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.015537 0.001800 NO RMS Displacement 0.004937 0.001200 NO Predicted change in Energy=-4.128641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407552 -0.000276 -0.307651 2 1 0 1.778094 -0.000371 -1.317767 3 6 0 0.983152 1.205625 0.235587 4 1 0 1.296358 2.125094 -0.226963 5 1 0 0.852121 1.277923 1.299389 6 6 0 0.982631 -1.206026 0.235529 7 1 0 0.851424 -1.278418 1.299290 8 1 0 1.295273 -2.125562 -0.227255 9 6 0 -1.407576 0.000314 0.307652 10 1 0 -1.778126 0.000385 1.317765 11 6 0 -0.983157 -1.205619 -0.235513 12 1 0 -1.296188 -2.125021 0.227277 13 1 0 -0.851972 -1.278076 -1.299273 14 6 0 -0.982674 1.206032 -0.235598 15 1 0 -0.851613 1.278269 -1.299400 16 1 0 -1.295493 2.125636 0.226947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075936 0.000000 3 C 1.389035 2.121148 0.000000 4 H 2.129805 2.437113 1.075860 0.000000 5 H 2.127175 3.056300 1.074277 1.801332 0.000000 6 C 1.389041 2.121107 2.411650 3.377674 2.705334 7 H 2.127248 3.056323 2.705417 3.756501 2.556341 8 H 2.129768 2.436960 3.377640 4.250656 3.756427 9 C 2.881587 3.576379 2.678349 3.480196 2.778860 10 H 3.576384 4.426369 3.201308 4.043888 2.924148 11 C 2.678347 3.201313 3.146808 4.036076 3.448500 12 H 3.480071 4.043824 4.035921 4.999110 4.164695 13 H 2.778765 2.924059 3.448514 4.164941 4.023693 14 C 2.678348 3.201303 2.021506 2.457384 2.393288 15 H 2.778861 2.924144 2.393288 2.545783 3.107477 16 H 3.480193 4.043883 2.457381 2.631298 2.545780 6 7 8 9 10 6 C 0.000000 7 H 1.074264 0.000000 8 H 1.075854 1.801387 0.000000 9 C 2.678348 2.778774 3.480068 0.000000 10 H 3.201319 2.924075 4.043826 1.075935 0.000000 11 C 2.021435 2.393033 2.457154 1.389041 2.121107 12 H 2.457160 2.545228 2.631021 2.129769 2.436961 13 H 2.393026 3.107102 2.545215 2.127247 3.056323 14 C 3.146809 3.448519 4.035918 1.389035 2.121148 15 H 3.448503 4.023701 4.164695 2.127176 3.056300 16 H 4.036074 4.164943 4.999106 2.129805 2.437111 11 12 13 14 15 11 C 0.000000 12 H 1.075854 0.000000 13 H 1.074264 1.801387 0.000000 14 C 2.411651 3.377641 2.705416 0.000000 15 H 2.705339 3.756430 2.556345 1.074277 0.000000 16 H 3.377674 4.250657 3.756502 1.075860 1.801332 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 -1.413855 0.000015 0.277307 2 1 0 -1.806037 0.000003 1.279221 3 6 0 -0.977619 1.205824 -0.256678 4 1 0 -1.300509 2.125361 0.199029 5 1 0 -0.823723 1.278090 -1.317416 6 6 0 -0.977601 -1.205826 -0.256606 7 1 0 -0.823561 -1.278251 -1.317299 8 1 0 -1.300316 -2.125295 0.199347 9 6 0 1.413856 0.000016 -0.277306 10 1 0 1.806045 0.000005 -1.279217 11 6 0 0.977601 -1.205826 0.256605 12 1 0 1.300322 -2.125295 -0.199344 13 1 0 0.823553 -1.278250 1.317297 14 6 0 0.977618 1.205825 0.256678 15 1 0 0.823723 1.278095 1.317415 16 1 0 1.300505 2.125362 -0.199033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930335 4.0289018 2.4702866 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7344762275 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_frzn_optpart2_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000632 -0.000037 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320423 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0017 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 -0.000321266 -0.000014291 -0.000260249 2 1 -0.000037324 0.000004162 0.000047217 3 6 -0.000061146 0.000238153 0.000144899 4 1 0.000058110 0.000096927 -0.000016776 5 1 -0.000076855 -0.000020599 -0.000029129 6 6 -0.000067139 -0.000222663 0.000127766 7 1 -0.000054585 0.000021937 -0.000021293 8 1 0.000070435 -0.000103762 -0.000002224 9 6 0.000320949 -0.000013997 0.000260052 10 1 0.000037548 0.000004024 -0.000047025 11 6 0.000067095 -0.000222590 -0.000128036 12 1 -0.000070125 -0.000103624 0.000002348 13 1 0.000054217 0.000021896 0.000021279 14 6 0.000061486 0.000238581 -0.000144380 15 1 0.000076981 -0.000020822 0.000029005 16 1 -0.000058381 0.000096668 0.000016547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321266 RMS 0.000123554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260153 RMS 0.000087738 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04946 0.00823 0.01452 0.01951 0.02400 Eigenvalues --- 0.02402 0.03558 0.04526 0.06035 0.06159 Eigenvalues --- 0.06168 0.06228 0.07042 0.07114 0.07295 Eigenvalues --- 0.07734 0.07998 0.08006 0.08357 0.08555 Eigenvalues --- 0.09252 0.10469 0.11522 0.14744 0.15105 Eigenvalues --- 0.15450 0.16974 0.22075 0.36483 0.36494 Eigenvalues --- 0.36696 0.36697 0.36698 0.36707 0.36866 Eigenvalues --- 0.36866 0.36868 0.36895 0.44387 0.47940 Eigenvalues --- 0.48864 0.48895 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 A12 1 0.62261 -0.61331 0.11337 0.11337 -0.10826 A19 R3 R11 R12 R2 1 -0.10825 -0.09079 -0.09079 0.08945 0.08945 RFO step: Lambda0=3.668761545D-10 Lambda=-4.06665049D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083510 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R2 2.62490 0.00026 0.00000 0.00051 0.00051 2.62540 R3 2.62491 0.00025 0.00000 0.00046 0.00046 2.62537 R4 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R5 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R6 3.82009 -0.00025 0.00000 -0.00148 -0.00148 3.81861 R7 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R8 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R9 3.81996 -0.00022 0.00000 -0.00131 -0.00131 3.81865 R10 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R11 2.62491 0.00025 0.00000 0.00047 0.00047 2.62537 R12 2.62490 0.00026 0.00000 0.00051 0.00051 2.62540 R13 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R14 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R15 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R16 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 A1 2.06288 -0.00005 0.00000 -0.00027 -0.00027 2.06261 A2 2.06281 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A3 2.10273 0.00013 0.00000 0.00090 0.00090 2.10363 A4 2.07701 0.00006 0.00000 0.00004 0.00005 2.07705 A5 2.07484 -0.00002 0.00000 0.00018 0.00018 2.07502 A6 1.77842 -0.00008 0.00000 -0.00086 -0.00086 1.77756 A7 1.98639 0.00000 0.00000 0.00004 0.00004 1.98643 A8 1.75455 0.00001 0.00000 0.00048 0.00048 1.75503 A9 1.68322 0.00001 0.00000 -0.00006 -0.00006 1.68316 A10 2.07497 -0.00003 0.00000 0.00006 0.00006 2.07503 A11 2.07695 0.00006 0.00000 0.00014 0.00014 2.07709 A12 1.77848 -0.00008 0.00000 -0.00096 -0.00096 1.77752 A13 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98647 A14 1.68302 0.00003 0.00000 0.00011 0.00011 1.68313 A15 1.75436 0.00003 0.00000 0.00060 0.00060 1.75496 A16 2.06281 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A17 2.06288 -0.00005 0.00000 -0.00027 -0.00027 2.06261 A18 2.10273 0.00013 0.00000 0.00090 0.00090 2.10363 A19 1.77848 -0.00008 0.00000 -0.00096 -0.00096 1.77752 A20 1.75437 0.00002 0.00000 0.00060 0.00060 1.75496 A21 1.68301 0.00003 0.00000 0.00012 0.00012 1.68313 A22 2.07695 0.00006 0.00000 0.00014 0.00014 2.07709 A23 2.07497 -0.00003 0.00000 0.00006 0.00006 2.07503 A24 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98647 A25 1.77842 -0.00008 0.00000 -0.00086 -0.00086 1.77756 A26 1.68322 0.00001 0.00000 -0.00006 -0.00006 1.68316 A27 1.75454 0.00001 0.00000 0.00049 0.00049 1.75503 A28 2.07484 -0.00002 0.00000 0.00018 0.00018 2.07502 A29 2.07701 0.00006 0.00000 0.00005 0.00005 2.07705 A30 1.98639 0.00000 0.00000 0.00004 0.00004 1.98643 D1 -0.31495 0.00002 0.00000 -0.00011 -0.00011 -0.31505 D2 -2.87021 -0.00003 0.00000 -0.00061 -0.00061 -2.87082 D3 1.59246 0.00001 0.00000 -0.00007 -0.00007 1.59239 D4 -3.10088 -0.00008 0.00000 -0.00135 -0.00135 -3.10223 D5 0.62705 -0.00013 0.00000 -0.00186 -0.00186 0.62519 D6 -1.19346 -0.00009 0.00000 -0.00132 -0.00132 -1.19478 D7 2.87032 0.00002 0.00000 0.00063 0.00063 2.87095 D8 0.31467 -0.00001 0.00000 0.00035 0.00035 0.31502 D9 -1.59252 -0.00001 0.00000 0.00019 0.00019 -1.59233 D10 -0.62693 0.00012 0.00000 0.00187 0.00187 -0.62506 D11 3.10062 0.00009 0.00000 0.00159 0.00159 3.10220 D12 1.19342 0.00009 0.00000 0.00143 0.00143 1.19485 D13 0.95935 -0.00008 0.00000 -0.00040 -0.00040 0.95895 D14 -1.15887 -0.00004 0.00000 -0.00035 -0.00035 -1.15922 D15 3.10432 -0.00004 0.00000 -0.00048 -0.00048 3.10384 D16 3.10433 -0.00004 0.00000 -0.00048 -0.00048 3.10384 D17 0.98610 0.00000 0.00000 -0.00043 -0.00043 0.98567 D18 -1.03389 0.00000 0.00000 -0.00056 -0.00056 -1.03445 D19 -1.15887 -0.00004 0.00000 -0.00035 -0.00035 -1.15922 D20 3.00609 0.00000 0.00000 -0.00030 -0.00030 3.00580 D21 0.98610 0.00000 0.00000 -0.00043 -0.00043 0.98567 D22 -0.95922 0.00008 0.00000 0.00010 0.00010 -0.95912 D23 -3.10408 0.00004 0.00000 0.00007 0.00007 -3.10401 D24 1.15908 0.00004 0.00000 -0.00004 -0.00004 1.15904 D25 1.15908 0.00004 0.00000 -0.00004 -0.00004 1.15904 D26 -0.98578 -0.00001 0.00000 -0.00008 -0.00008 -0.98585 D27 -3.00580 -0.00001 0.00000 -0.00019 -0.00019 -3.00599 D28 -3.10408 0.00004 0.00000 0.00007 0.00007 -3.10401 D29 1.03424 -0.00001 0.00000 0.00004 0.00004 1.03428 D30 -0.98578 -0.00001 0.00000 -0.00008 -0.00008 -0.98585 D31 -1.59253 -0.00001 0.00000 0.00020 0.00020 -1.59234 D32 0.31467 -0.00001 0.00000 0.00035 0.00035 0.31502 D33 2.87032 0.00002 0.00000 0.00063 0.00063 2.87095 D34 1.19342 0.00009 0.00000 0.00143 0.00143 1.19485 D35 3.10062 0.00009 0.00000 0.00158 0.00158 3.10220 D36 -0.62692 0.00012 0.00000 0.00186 0.00186 -0.62506 D37 1.59247 0.00001 0.00000 -0.00007 -0.00007 1.59240 D38 -2.87020 -0.00003 0.00000 -0.00062 -0.00062 -2.87082 D39 -0.31493 0.00002 0.00000 -0.00012 -0.00012 -0.31505 D40 -1.19346 -0.00009 0.00000 -0.00132 -0.00132 -1.19478 D41 0.62705 -0.00013 0.00000 -0.00186 -0.00186 0.62519 D42 -3.10087 -0.00008 0.00000 -0.00136 -0.00136 -3.10223 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.003344 0.001800 NO RMS Displacement 0.000835 0.001200 YES Predicted change in Energy=-2.034133D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406139 -0.000322 -0.307739 2 1 0 1.776330 -0.000453 -1.317905 3 6 0 0.982728 1.206157 0.235675 4 1 0 1.296606 2.125517 -0.226967 5 1 0 0.851449 1.278613 1.299410 6 6 0 0.982217 -1.206561 0.235764 7 1 0 0.850789 -1.278849 1.299485 8 1 0 1.295659 -2.126111 -0.226793 9 6 0 -1.406163 0.000268 0.307740 10 1 0 -1.776357 0.000300 1.317906 11 6 0 -0.982744 -1.206154 -0.235750 12 1 0 -1.296572 -2.125568 0.226815 13 1 0 -0.851343 -1.278507 -1.299470 14 6 0 -0.982249 1.206564 -0.235685 15 1 0 -0.850939 1.278956 -1.299420 16 1 0 -1.295743 2.126060 0.226949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389304 2.121161 0.000000 4 H 2.130191 2.437218 1.076002 0.000000 5 H 2.127506 3.056428 1.074251 1.801454 0.000000 6 C 1.389287 2.121131 2.412718 3.378713 2.706387 7 H 2.127490 3.056412 2.706354 3.757462 2.557462 8 H 2.130197 2.437209 3.378729 4.251628 3.757494 9 C 2.878864 3.573652 2.676969 3.479592 2.777478 10 H 3.573654 4.423696 3.199666 4.043053 2.922292 11 C 2.676933 3.199572 3.147152 4.036774 3.448919 12 H 3.479521 4.042895 4.036790 5.000222 4.165681 13 H 2.777321 2.922059 3.448774 4.165493 4.023995 14 C 2.676969 3.199664 2.020722 2.457180 2.392520 15 H 2.777478 2.922289 2.392520 2.545343 3.106773 16 H 3.479591 4.043052 2.457179 2.631789 2.545343 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076001 1.801468 0.000000 9 C 2.676933 2.777324 3.479519 0.000000 10 H 3.199574 2.922064 4.042895 1.075861 0.000000 11 C 2.020741 2.392503 2.457137 1.389287 2.121131 12 H 2.457139 2.545331 2.631620 2.130196 2.437209 13 H 2.392501 3.106738 2.545326 2.127490 3.056412 14 C 3.147151 3.448775 4.036789 1.389304 2.121161 15 H 3.448919 4.023997 4.165680 2.127506 3.056428 16 H 4.036773 4.165494 5.000220 2.130191 2.437218 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074245 1.801468 0.000000 14 C 2.412718 3.378729 2.706354 0.000000 15 H 2.706388 3.757494 2.557463 1.074251 0.000000 16 H 3.378713 4.251628 3.757462 1.076002 1.801454 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 -1.412414 -0.000022 0.277578 2 1 0 -1.804139 -0.000072 1.279590 3 6 0 -0.977222 1.206366 -0.256651 4 1 0 -1.300738 2.125794 0.199167 5 1 0 -0.823194 1.278790 -1.317333 6 6 0 -0.977208 -1.206351 -0.256728 7 1 0 -0.823062 -1.278672 -1.317393 8 1 0 -1.300668 -2.125834 0.199016 9 6 0 1.412415 -0.000018 -0.277577 10 1 0 1.804142 -0.000067 -1.279589 11 6 0 0.977212 -1.206349 0.256728 12 1 0 1.300676 -2.125830 -0.199015 13 1 0 0.823063 -1.278670 1.317392 14 6 0 0.977218 1.206369 0.256651 15 1 0 0.823189 1.278793 1.317333 16 1 0 1.300731 2.125798 -0.199168 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895940 4.0334799 2.4711696 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7452452101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_frzn_optpart2_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000057 -0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322327 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0017 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 0.000022487 -0.000002831 -0.000017633 2 1 -0.000004848 0.000001947 -0.000000434 3 6 -0.000039146 -0.000047816 -0.000008735 4 1 0.000017398 -0.000014853 0.000003626 5 1 -0.000008036 -0.000025948 -0.000007408 6 6 -0.000029783 0.000050934 -0.000010596 7 1 -0.000005653 0.000022985 -0.000003715 8 1 0.000020895 0.000015505 0.000004790 9 6 -0.000022558 -0.000002771 0.000017610 10 1 0.000004897 0.000001902 0.000000481 11 6 0.000029855 0.000050954 0.000010590 12 1 -0.000020766 0.000015479 -0.000004759 13 1 0.000005496 0.000023011 0.000003703 14 6 0.000039151 -0.000047656 0.000008758 15 1 0.000008061 -0.000025967 0.000007379 16 1 -0.000017450 -0.000014875 -0.000003657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050954 RMS 0.000021350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071457 RMS 0.000020494 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04939 0.00774 0.01165 0.02117 0.02402 Eigenvalues --- 0.02498 0.03557 0.04529 0.05171 0.06037 Eigenvalues --- 0.06167 0.06230 0.07046 0.07106 0.07317 Eigenvalues --- 0.07738 0.07992 0.08000 0.08347 0.08549 Eigenvalues --- 0.09248 0.10269 0.11517 0.14752 0.15111 Eigenvalues --- 0.16400 0.16975 0.22075 0.36483 0.36492 Eigenvalues --- 0.36696 0.36697 0.36698 0.36757 0.36866 Eigenvalues --- 0.36866 0.36868 0.36889 0.44378 0.47939 Eigenvalues --- 0.48864 0.49768 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 A12 1 0.62427 -0.61189 0.11157 0.11157 -0.11035 A19 R3 R11 R12 R2 1 -0.11034 -0.09043 -0.09043 0.08991 0.08991 RFO step: Lambda0=1.830794388D-09 Lambda=-3.39170074D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040765 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R2 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R3 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R4 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81861 -0.00003 0.00000 -0.00029 -0.00029 3.81832 R7 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R8 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R9 3.81865 -0.00001 0.00000 -0.00048 -0.00048 3.81817 R10 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R11 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R12 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R13 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R14 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R15 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R16 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 A1 2.06261 0.00001 0.00000 0.00025 0.00025 2.06287 A2 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A3 2.10363 -0.00004 0.00000 -0.00051 -0.00051 2.10312 A4 2.07705 -0.00003 0.00000 -0.00011 -0.00011 2.07694 A5 2.07502 0.00001 0.00000 -0.00012 -0.00012 2.07490 A6 1.77756 0.00001 0.00000 0.00000 0.00000 1.77756 A7 1.98643 0.00001 0.00000 0.00015 0.00015 1.98659 A8 1.75503 0.00001 0.00000 0.00028 0.00028 1.75531 A9 1.68316 -0.00001 0.00000 -0.00012 -0.00012 1.68305 A10 2.07503 0.00001 0.00000 -0.00018 -0.00018 2.07485 A11 2.07709 -0.00003 0.00000 -0.00008 -0.00008 2.07701 A12 1.77752 0.00001 0.00000 -0.00003 -0.00003 1.77749 A13 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A14 1.68313 -0.00001 0.00000 -0.00003 -0.00003 1.68310 A15 1.75496 0.00002 0.00000 0.00032 0.00032 1.75528 A16 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A17 2.06261 0.00001 0.00000 0.00025 0.00025 2.06287 A18 2.10363 -0.00004 0.00000 -0.00051 -0.00051 2.10312 A19 1.77752 0.00001 0.00000 -0.00003 -0.00003 1.77749 A20 1.75496 0.00002 0.00000 0.00032 0.00032 1.75528 A21 1.68313 -0.00001 0.00000 -0.00002 -0.00002 1.68310 A22 2.07709 -0.00003 0.00000 -0.00008 -0.00008 2.07701 A23 2.07503 0.00001 0.00000 -0.00018 -0.00018 2.07485 A24 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A25 1.77756 0.00001 0.00000 0.00000 0.00000 1.77756 A26 1.68316 -0.00001 0.00000 -0.00012 -0.00012 1.68305 A27 1.75503 0.00001 0.00000 0.00028 0.00028 1.75531 A28 2.07502 0.00001 0.00000 -0.00012 -0.00012 2.07490 A29 2.07705 -0.00003 0.00000 -0.00011 -0.00011 2.07694 A30 1.98643 0.00001 0.00000 0.00015 0.00015 1.98659 D1 -0.31505 -0.00001 0.00000 -0.00036 -0.00036 -0.31541 D2 -2.87082 0.00000 0.00000 -0.00026 -0.00026 -2.87108 D3 1.59239 0.00000 0.00000 -0.00007 -0.00007 1.59232 D4 -3.10223 -0.00001 0.00000 -0.00048 -0.00048 -3.10271 D5 0.62519 0.00000 0.00000 -0.00038 -0.00038 0.62481 D6 -1.19478 0.00001 0.00000 -0.00019 -0.00019 -1.19497 D7 2.87095 0.00000 0.00000 0.00032 0.00032 2.87127 D8 0.31502 0.00001 0.00000 0.00055 0.00055 0.31558 D9 -1.59233 -0.00001 0.00000 0.00021 0.00021 -1.59212 D10 -0.62506 0.00000 0.00000 0.00044 0.00044 -0.62462 D11 3.10220 0.00001 0.00000 0.00067 0.00067 3.10287 D12 1.19485 -0.00001 0.00000 0.00033 0.00033 1.19518 D13 0.95895 0.00003 0.00000 0.00044 0.00044 0.95939 D14 -1.15922 0.00002 0.00000 0.00061 0.00061 -1.15861 D15 3.10384 0.00001 0.00000 0.00042 0.00042 3.10426 D16 3.10384 0.00001 0.00000 0.00042 0.00042 3.10426 D17 0.98567 0.00001 0.00000 0.00059 0.00059 0.98626 D18 -1.03445 -0.00001 0.00000 0.00040 0.00040 -1.03405 D19 -1.15922 0.00002 0.00000 0.00061 0.00061 -1.15861 D20 3.00580 0.00002 0.00000 0.00077 0.00077 3.00657 D21 0.98567 0.00001 0.00000 0.00059 0.00059 0.98626 D22 -0.95912 -0.00003 0.00000 -0.00071 -0.00071 -0.95982 D23 -3.10401 -0.00001 0.00000 -0.00073 -0.00073 -3.10474 D24 1.15904 -0.00002 0.00000 -0.00091 -0.00091 1.15813 D25 1.15904 -0.00002 0.00000 -0.00091 -0.00091 1.15813 D26 -0.98585 -0.00001 0.00000 -0.00094 -0.00094 -0.98679 D27 -3.00599 -0.00002 0.00000 -0.00111 -0.00111 -3.00710 D28 -3.10401 -0.00001 0.00000 -0.00073 -0.00073 -3.10474 D29 1.03428 0.00001 0.00000 -0.00076 -0.00076 1.03352 D30 -0.98585 -0.00001 0.00000 -0.00094 -0.00094 -0.98679 D31 -1.59234 -0.00001 0.00000 0.00022 0.00022 -1.59212 D32 0.31502 0.00001 0.00000 0.00055 0.00055 0.31558 D33 2.87095 0.00000 0.00000 0.00033 0.00033 2.87127 D34 1.19485 -0.00001 0.00000 0.00033 0.00033 1.19518 D35 3.10220 0.00001 0.00000 0.00067 0.00067 3.10287 D36 -0.62506 0.00000 0.00000 0.00044 0.00044 -0.62462 D37 1.59240 0.00000 0.00000 -0.00008 -0.00008 1.59232 D38 -2.87082 0.00000 0.00000 -0.00026 -0.00026 -2.87108 D39 -0.31505 -0.00001 0.00000 -0.00037 -0.00037 -0.31542 D40 -1.19478 0.00001 0.00000 -0.00019 -0.00019 -1.19497 D41 0.62519 0.00000 0.00000 -0.00038 -0.00038 0.62481 D42 -3.10223 -0.00001 0.00000 -0.00048 -0.00048 -3.10271 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001600 0.001800 YES RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-1.686749D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1791 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1778 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.529 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0063 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8899 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8467 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8143 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5558 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4382 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8904 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0084 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8444 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8163 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.4362 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5519 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1778 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1791 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.529 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8444 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.552 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4361 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0084 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8904 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8163 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8467 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.4382 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.5558 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8899 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0063 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8143 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0512 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4859 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2375 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7447 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8206 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.456 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.493 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.0494 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.234 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.8132 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.7432 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4598 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.9438 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -66.4184 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.8371 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.8371 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.4749 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -59.2696 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -66.4184 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 172.2195 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.475 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.9533 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.8467 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.4081 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 66.4081 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.4853 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -172.2305 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.8467 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 59.26 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.4853 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.2341 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0494 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4931 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4597 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7432 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8131 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2376 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.4857 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0511 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.4559 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.8207 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.7447 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406139 -0.000322 -0.307739 2 1 0 1.776330 -0.000453 -1.317905 3 6 0 0.982728 1.206157 0.235675 4 1 0 1.296606 2.125517 -0.226967 5 1 0 0.851449 1.278613 1.299410 6 6 0 0.982217 -1.206561 0.235764 7 1 0 0.850789 -1.278849 1.299485 8 1 0 1.295659 -2.126111 -0.226793 9 6 0 -1.406163 0.000268 0.307740 10 1 0 -1.776357 0.000300 1.317906 11 6 0 -0.982744 -1.206154 -0.235750 12 1 0 -1.296572 -2.125568 0.226815 13 1 0 -0.851343 -1.278507 -1.299470 14 6 0 -0.982249 1.206564 -0.235685 15 1 0 -0.850939 1.278956 -1.299420 16 1 0 -1.295743 2.126060 0.226949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389304 2.121161 0.000000 4 H 2.130191 2.437218 1.076002 0.000000 5 H 2.127506 3.056428 1.074251 1.801454 0.000000 6 C 1.389287 2.121131 2.412718 3.378713 2.706387 7 H 2.127490 3.056412 2.706354 3.757462 2.557462 8 H 2.130197 2.437209 3.378729 4.251628 3.757494 9 C 2.878864 3.573652 2.676969 3.479592 2.777478 10 H 3.573654 4.423696 3.199666 4.043053 2.922292 11 C 2.676933 3.199572 3.147152 4.036774 3.448919 12 H 3.479521 4.042895 4.036790 5.000222 4.165681 13 H 2.777321 2.922059 3.448774 4.165493 4.023995 14 C 2.676969 3.199664 2.020722 2.457180 2.392520 15 H 2.777478 2.922289 2.392520 2.545343 3.106773 16 H 3.479591 4.043052 2.457179 2.631789 2.545343 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076001 1.801468 0.000000 9 C 2.676933 2.777324 3.479519 0.000000 10 H 3.199574 2.922064 4.042895 1.075861 0.000000 11 C 2.020741 2.392503 2.457137 1.389287 2.121131 12 H 2.457139 2.545331 2.631620 2.130196 2.437209 13 H 2.392501 3.106738 2.545326 2.127490 3.056412 14 C 3.147151 3.448775 4.036789 1.389304 2.121161 15 H 3.448919 4.023997 4.165680 2.127506 3.056428 16 H 4.036773 4.165494 5.000220 2.130191 2.437218 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074245 1.801468 0.000000 14 C 2.412718 3.378729 2.706354 0.000000 15 H 2.706388 3.757494 2.557463 1.074251 0.000000 16 H 3.378713 4.251628 3.757462 1.076002 1.801454 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 -1.412414 -0.000022 0.277578 2 1 0 -1.804139 -0.000072 1.279590 3 6 0 -0.977222 1.206366 -0.256651 4 1 0 -1.300738 2.125794 0.199167 5 1 0 -0.823194 1.278790 -1.317333 6 6 0 -0.977208 -1.206351 -0.256728 7 1 0 -0.823062 -1.278672 -1.317393 8 1 0 -1.300668 -2.125834 0.199016 9 6 0 1.412415 -0.000018 -0.277577 10 1 0 1.804142 -0.000067 -1.279589 11 6 0 0.977212 -1.206349 0.256728 12 1 0 1.300676 -2.125830 -0.199015 13 1 0 0.823063 -1.278670 1.317392 14 6 0 0.977218 1.206369 0.256651 15 1 0 0.823189 1.278793 1.317333 16 1 0 1.300731 2.125798 -0.199168 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895940 4.0334799 2.4711696 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20666 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12138 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303584 0.407693 0.438471 -0.044487 -0.049698 0.438494 2 H 0.407693 0.468773 -0.042395 -0.002380 0.002274 -0.042400 3 C 0.438471 -0.042395 5.372914 0.387630 0.397061 -0.112722 4 H -0.044487 -0.002380 0.387630 0.471788 -0.024087 0.003382 5 H -0.049698 0.002274 0.397061 -0.024087 0.474377 0.000558 6 C 0.438494 -0.042400 -0.112722 0.003382 0.000558 5.372949 7 H -0.049699 0.002274 0.000558 -0.000042 0.001850 0.397064 8 H -0.044485 -0.002379 0.003382 -0.000062 -0.000042 0.387631 9 C -0.052702 0.000010 -0.055772 0.001084 -0.006375 -0.055775 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055775 0.000218 -0.018448 0.000187 0.000460 0.093314 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010548 13 H -0.006377 0.000397 0.000460 -0.000011 -0.000005 -0.020979 14 C -0.055772 0.000219 0.093362 -0.010548 -0.020979 -0.018448 15 H -0.006375 0.000397 -0.020979 -0.000563 0.000957 0.000460 16 H 0.001084 -0.000016 -0.010548 -0.000291 -0.000563 0.000187 7 8 9 10 11 12 1 C -0.049699 -0.044485 -0.052702 0.000010 -0.055775 0.001084 2 H 0.002274 -0.002379 0.000010 0.000004 0.000218 -0.000016 3 C 0.000558 0.003382 -0.055772 0.000219 -0.018448 0.000187 4 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 0.000000 5 H 0.001850 -0.000042 -0.006375 0.000397 0.000460 -0.000011 6 C 0.397064 0.387631 -0.055775 0.000218 0.093314 -0.010548 7 H 0.474369 -0.024084 -0.006377 0.000397 -0.020979 -0.000563 8 H -0.024084 0.471777 0.001084 -0.000016 -0.010548 -0.000291 9 C -0.006377 0.001084 5.303583 0.407693 0.438494 -0.044485 10 H 0.000397 -0.000016 0.407693 0.468773 -0.042400 -0.002379 11 C -0.020979 -0.010548 0.438494 -0.042400 5.372949 0.387631 12 H -0.000563 -0.000291 -0.044485 -0.002379 0.387631 0.471777 13 H 0.000958 -0.000563 -0.049699 0.002274 0.397064 -0.024084 14 C 0.000460 0.000187 0.438471 -0.042395 -0.112722 0.003382 15 H -0.000005 -0.000011 -0.049698 0.002274 0.000558 -0.000042 16 H -0.000011 0.000000 -0.044487 -0.002380 0.003382 -0.000062 13 14 15 16 1 C -0.006377 -0.055772 -0.006375 0.001084 2 H 0.000397 0.000219 0.000397 -0.000016 3 C 0.000460 0.093362 -0.020979 -0.010548 4 H -0.000011 -0.010548 -0.000563 -0.000291 5 H -0.000005 -0.020979 0.000957 -0.000563 6 C -0.020979 -0.018448 0.000460 0.000187 7 H 0.000958 0.000460 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049699 0.438471 -0.049698 -0.044487 10 H 0.002274 -0.042395 0.002274 -0.002380 11 C 0.397064 -0.112722 0.000558 0.003382 12 H -0.024084 0.003382 -0.000042 -0.000062 13 H 0.474369 0.000558 0.001850 -0.000042 14 C 0.000558 5.372914 0.397061 0.387630 15 H 0.001850 0.397061 0.474377 -0.024087 16 H -0.000042 0.387630 -0.024087 0.471789 Mulliken charges: 1 1 C -0.225049 2 H 0.207327 3 C -0.433382 4 H 0.218415 5 H 0.223824 6 C -0.433386 7 H 0.223829 8 H 0.218421 9 C -0.225049 10 H 0.207328 11 C -0.433386 12 H 0.218421 13 H 0.223829 14 C -0.433382 15 H 0.223824 16 H 0.218415 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017722 3 C 0.008857 6 C 0.008865 9 C -0.017722 11 C 0.008865 14 C 0.008857 Electronic spatial extent (au): = 569.9653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 YY= -35.6387 ZZ= -36.8762 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4133 YY= 3.3254 ZZ= 2.0879 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0013 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0004 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6966 YYYY= -308.3047 ZZZZ= -86.4890 XXXY= -0.0001 XXXZ= -13.2319 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -2.6496 ZZZY= 0.0000 XXYY= -111.5104 XXZZ= -73.4666 YYZZ= -68.8258 XXYZ= 0.0000 YYXZ= -4.0257 ZZXY= 0.0000 N-N= 2.317452452101D+02 E-N=-1.001830488517D+03 KE= 2.312257310278D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RHF|3-21G|C6H10|JL8013|13-Oct-2015| 0||# opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity int egral=grid=ultrafine||chair_Ci_frzn_optpart2_d||0,1|C,1.4061386133,-0. 0003215593,-0.3077388546|H,1.7763303224,-0.0004533389,-1.3179050175|C, 0.9827283534,1.2061567573,0.2356751738|H,1.2966059748,2.1255173211,-0. 226966793|H,0.851448675,1.2786127469,1.2994097499|C,0.9822166725,-1.20 65607422,0.2357636983|H,0.850788842,-1.2788490056,1.2994847738|H,1.295 6592261,-2.1261108246,-0.2267933134|C,-1.4061630017,0.0002676695,0.307 7404655|H,-1.7763571411,0.0003003223,1.3179056922|C,-0.9827436895,-1.2 061535357,-0.2357497319|H,-1.2965717005,-2.1255680594,0.226815379|H,-0 .8513431347,-1.2785071201,-1.299469733|C,-0.9822491839,1.2065640266,-0 .2356847369|H,-0.8509392151,1.2789555928,-1.2994199085|H,-1.2957431931 ,2.1260597992,0.2269487364||Version=EM64W-G09RevD.01|State=1-A|HF=-231 .6193223|RMSD=7.319e-009|RMSF=2.135e-005|Dipole=-0.0000004,-0.0000579, 0.0000001|Quadrupole=-4.0864923,2.4723334,1.6141589,0.0013633,-1.38432 93,0.000286|PG=C01 [X(C6H10)]||@ NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 14:40:18 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-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; 10/13=10,15=4/2; 11/6=3,8=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_frzn_optpart2_d.chk" ------------------------ chair_Ci_frzn_optpart2_d ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4061386133,-0.0003215593,-0.3077388546 H,0,1.7763303224,-0.0004533389,-1.3179050175 C,0,0.9827283534,1.2061567573,0.2356751738 H,0,1.2966059748,2.1255173211,-0.226966793 H,0,0.851448675,1.2786127469,1.2994097499 C,0,0.9822166725,-1.2065607422,0.2357636983 H,0,0.850788842,-1.2788490056,1.2994847738 H,0,1.2956592261,-2.1261108246,-0.2267933134 C,0,-1.4061630017,0.0002676695,0.3077404655 H,0,-1.7763571411,0.0003003223,1.3179056922 C,0,-0.9827436895,-1.2061535357,-0.2357497319 H,0,-1.2965717005,-2.1255680594,0.226815379 H,0,-0.8513431347,-1.2785071201,-1.299469733 C,0,-0.9822491839,1.2065640266,-0.2356847369 H,0,-0.8509392151,1.2789555928,-1.2994199085 H,0,-1.2957431931,2.1260597992,0.2269487364 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0207 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0207 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1791 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1778 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.529 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0063 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8899 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8467 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8143 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5558 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4382 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8904 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0084 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8444 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8163 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 96.4362 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 100.5519 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1778 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1791 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.529 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8444 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.552 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.4361 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0084 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8904 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8163 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8467 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 96.4382 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 100.5558 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8899 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0063 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8143 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0512 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.4859 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.2375 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7447 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.8206 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -68.456 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 164.493 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 18.0494 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -91.234 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -35.8132 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.7432 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 68.4598 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 54.9438 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -66.4184 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 177.8371 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.8371 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 56.4749 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -59.2696 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -66.4184 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 172.2195 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 56.475 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.9533 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.8467 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 66.4081 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 66.4081 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -56.4853 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -172.2305 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -177.8467 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 59.26 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -56.4853 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -91.2341 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0494 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.4931 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 68.4597 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.7432 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.8131 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 91.2376 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -164.4857 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -18.0511 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -68.4559 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 35.8207 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.7447 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406139 -0.000322 -0.307739 2 1 0 1.776330 -0.000453 -1.317905 3 6 0 0.982728 1.206157 0.235675 4 1 0 1.296606 2.125517 -0.226967 5 1 0 0.851449 1.278613 1.299410 6 6 0 0.982217 -1.206561 0.235764 7 1 0 0.850789 -1.278849 1.299485 8 1 0 1.295659 -2.126111 -0.226793 9 6 0 -1.406163 0.000268 0.307740 10 1 0 -1.776357 0.000300 1.317906 11 6 0 -0.982744 -1.206154 -0.235750 12 1 0 -1.296572 -2.125568 0.226815 13 1 0 -0.851343 -1.278507 -1.299470 14 6 0 -0.982249 1.206564 -0.235685 15 1 0 -0.850939 1.278956 -1.299420 16 1 0 -1.295743 2.126060 0.226949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389304 2.121161 0.000000 4 H 2.130191 2.437218 1.076002 0.000000 5 H 2.127506 3.056428 1.074251 1.801454 0.000000 6 C 1.389287 2.121131 2.412718 3.378713 2.706387 7 H 2.127490 3.056412 2.706354 3.757462 2.557462 8 H 2.130197 2.437209 3.378729 4.251628 3.757494 9 C 2.878864 3.573652 2.676969 3.479592 2.777478 10 H 3.573654 4.423696 3.199666 4.043053 2.922292 11 C 2.676933 3.199572 3.147152 4.036774 3.448919 12 H 3.479521 4.042895 4.036790 5.000222 4.165681 13 H 2.777321 2.922059 3.448774 4.165493 4.023995 14 C 2.676969 3.199664 2.020722 2.457180 2.392520 15 H 2.777478 2.922289 2.392520 2.545343 3.106773 16 H 3.479591 4.043052 2.457179 2.631789 2.545343 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076001 1.801468 0.000000 9 C 2.676933 2.777324 3.479519 0.000000 10 H 3.199574 2.922064 4.042895 1.075861 0.000000 11 C 2.020741 2.392503 2.457137 1.389287 2.121131 12 H 2.457139 2.545331 2.631620 2.130196 2.437209 13 H 2.392501 3.106738 2.545326 2.127490 3.056412 14 C 3.147151 3.448775 4.036789 1.389304 2.121161 15 H 3.448919 4.023997 4.165680 2.127506 3.056428 16 H 4.036773 4.165494 5.000220 2.130191 2.437218 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074245 1.801468 0.000000 14 C 2.412718 3.378729 2.706354 0.000000 15 H 2.706388 3.757494 2.557463 1.074251 0.000000 16 H 3.378713 4.251628 3.757462 1.076002 1.801454 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 -1.412414 -0.000022 0.277578 2 1 0 -1.804139 -0.000072 1.279590 3 6 0 -0.977222 1.206366 -0.256651 4 1 0 -1.300738 2.125794 0.199167 5 1 0 -0.823194 1.278790 -1.317333 6 6 0 -0.977208 -1.206351 -0.256728 7 1 0 -0.823062 -1.278672 -1.317393 8 1 0 -1.300668 -2.125834 0.199016 9 6 0 1.412415 -0.000018 -0.277577 10 1 0 1.804142 -0.000067 -1.279589 11 6 0 0.977212 -1.206349 0.256728 12 1 0 1.300676 -2.125830 -0.199015 13 1 0 0.823063 -1.278670 1.317392 14 6 0 0.977218 1.206369 0.256651 15 1 0 0.823189 1.278793 1.317333 16 1 0 1.300731 2.125798 -0.199168 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895940 4.0334799 2.4711696 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7452452101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_Ci_frzn_optpart2_d.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=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322327 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.77D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.55D-12 7.75D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.24D-12 3.17D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.77D-14 7.88D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 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=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20666 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12138 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303584 0.407693 0.438471 -0.044487 -0.049698 0.438494 2 H 0.407693 0.468773 -0.042395 -0.002380 0.002274 -0.042400 3 C 0.438471 -0.042395 5.372914 0.387630 0.397061 -0.112722 4 H -0.044487 -0.002380 0.387630 0.471788 -0.024087 0.003382 5 H -0.049698 0.002274 0.397061 -0.024087 0.474377 0.000558 6 C 0.438494 -0.042400 -0.112722 0.003382 0.000558 5.372949 7 H -0.049699 0.002274 0.000558 -0.000042 0.001850 0.397064 8 H -0.044485 -0.002379 0.003382 -0.000062 -0.000042 0.387631 9 C -0.052702 0.000010 -0.055772 0.001084 -0.006375 -0.055775 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055775 0.000218 -0.018448 0.000187 0.000460 0.093314 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010548 13 H -0.006377 0.000397 0.000460 -0.000011 -0.000005 -0.020979 14 C -0.055772 0.000219 0.093362 -0.010548 -0.020979 -0.018448 15 H -0.006375 0.000397 -0.020979 -0.000563 0.000957 0.000460 16 H 0.001084 -0.000016 -0.010548 -0.000291 -0.000563 0.000187 7 8 9 10 11 12 1 C -0.049699 -0.044485 -0.052702 0.000010 -0.055775 0.001084 2 H 0.002274 -0.002379 0.000010 0.000004 0.000218 -0.000016 3 C 0.000558 0.003382 -0.055772 0.000219 -0.018448 0.000187 4 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 0.000000 5 H 0.001850 -0.000042 -0.006375 0.000397 0.000460 -0.000011 6 C 0.397064 0.387631 -0.055775 0.000218 0.093314 -0.010548 7 H 0.474369 -0.024084 -0.006377 0.000397 -0.020979 -0.000563 8 H -0.024084 0.471777 0.001084 -0.000016 -0.010548 -0.000291 9 C -0.006377 0.001084 5.303583 0.407693 0.438494 -0.044485 10 H 0.000397 -0.000016 0.407693 0.468773 -0.042400 -0.002379 11 C -0.020979 -0.010548 0.438494 -0.042400 5.372949 0.387631 12 H -0.000563 -0.000291 -0.044485 -0.002379 0.387631 0.471777 13 H 0.000958 -0.000563 -0.049699 0.002274 0.397064 -0.024084 14 C 0.000460 0.000187 0.438471 -0.042395 -0.112722 0.003382 15 H -0.000005 -0.000011 -0.049698 0.002274 0.000558 -0.000042 16 H -0.000011 0.000000 -0.044487 -0.002380 0.003382 -0.000062 13 14 15 16 1 C -0.006377 -0.055772 -0.006375 0.001084 2 H 0.000397 0.000219 0.000397 -0.000016 3 C 0.000460 0.093362 -0.020979 -0.010548 4 H -0.000011 -0.010548 -0.000563 -0.000291 5 H -0.000005 -0.020979 0.000957 -0.000563 6 C -0.020979 -0.018448 0.000460 0.000187 7 H 0.000958 0.000460 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049699 0.438471 -0.049698 -0.044487 10 H 0.002274 -0.042395 0.002274 -0.002380 11 C 0.397064 -0.112722 0.000558 0.003382 12 H -0.024084 0.003382 -0.000042 -0.000062 13 H 0.474369 0.000558 0.001850 -0.000042 14 C 0.000558 5.372914 0.397061 0.387630 15 H 0.001850 0.397061 0.474377 -0.024087 16 H -0.000042 0.387630 -0.024087 0.471789 Mulliken charges: 1 1 C -0.225049 2 H 0.207327 3 C -0.433382 4 H 0.218415 5 H 0.223824 6 C -0.433386 7 H 0.223829 8 H 0.218421 9 C -0.225049 10 H 0.207328 11 C -0.433386 12 H 0.218421 13 H 0.223829 14 C -0.433382 15 H 0.223824 16 H 0.218415 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017722 3 C 0.008857 6 C 0.008865 9 C -0.017722 11 C 0.008865 14 C 0.008857 APT charges: 1 1 C -0.212415 2 H 0.027392 3 C 0.084238 4 H 0.017985 5 H -0.009716 6 C 0.084222 7 H -0.009709 8 H 0.018003 9 C -0.212415 10 H 0.027392 11 C 0.084222 12 H 0.018003 13 H -0.009709 14 C 0.084237 15 H -0.009716 16 H 0.017985 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185023 3 C 0.092507 6 C 0.092516 9 C -0.185023 11 C 0.092516 14 C 0.092506 Electronic spatial extent (au): = 569.9653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 YY= -35.6387 ZZ= -36.8762 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4133 YY= 3.3254 ZZ= 2.0879 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0013 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0004 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6966 YYYY= -308.3047 ZZZZ= -86.4890 XXXY= -0.0001 XXXZ= -13.2319 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -2.6496 ZZZY= 0.0000 XXYY= -111.5104 XXZZ= -73.4666 YYZZ= -68.8258 XXYZ= 0.0000 YYXZ= -4.0257 ZZXY= 0.0000 N-N= 2.317452452101D+02 E-N=-1.001830488401D+03 KE= 2.312257309960D+02 Exact polarizability: 64.156 0.000 70.958 -5.794 0.000 49.769 Approx polarizability: 63.856 0.000 69.211 -7.389 0.000 45.878 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 --- -817.8863 -0.0008 -0.0008 -0.0005 2.1960 5.7089 Low frequencies --- 8.2683 209.6321 395.8860 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0396308 2.5533784 0.4529743 Diagonal vibrational hyperpolarizability: 0.0000969 0.0069595 -0.0000260 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 -- -817.8863 209.6321 395.8860 Red. masses -- 9.8847 2.2192 6.7691 Frc consts -- 3.8958 0.0575 0.6251 IR Inten -- 5.8311 1.5756 0.0000 Raman Activ -- 0.0000 0.0000 16.9668 Depolar (P) -- 0.2325 0.4154 0.3829 Depolar (U) -- 0.3773 0.5870 0.5537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 5 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 8 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 11 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 12 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 13 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 14 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 15 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 16 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 4 5 6 A A A Frequencies -- 419.1639 421.9365 496.9459 Red. masses -- 4.3771 1.9979 1.8040 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3641 0.0000 Raman Activ -- 17.2350 0.0000 3.8874 Depolar (P) -- 0.7500 0.7500 0.5427 Depolar (U) -- 0.8571 0.8571 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 5 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 8 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 13 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 14 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 16 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 7 8 9 A A A Frequencies -- 527.9392 574.7040 876.1766 Red. masses -- 1.5776 2.6357 1.6031 Frc consts -- 0.2591 0.5129 0.7251 IR Inten -- 1.2930 0.0000 171.5286 Raman Activ -- 0.0000 36.1805 0.0000 Depolar (P) -- 0.7500 0.7495 0.7248 Depolar (U) -- 0.8571 0.8568 0.8404 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 4 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 7 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 12 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 13 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 15 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 16 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 10 11 12 A A A Frequencies -- 876.6053 905.2708 909.6208 Red. masses -- 1.3916 1.1817 1.1446 Frc consts -- 0.6300 0.5706 0.5580 IR Inten -- 0.0000 30.1261 0.0000 Raman Activ -- 9.7569 0.0000 0.7362 Depolar (P) -- 0.7227 0.3473 0.7500 Depolar (U) -- 0.8390 0.5155 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 0.42 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 4 1 0.31 -0.02 0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.25 5 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 6 6 0.01 0.04 -0.02 0.02 0.04 0.01 0.02 0.03 -0.04 7 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 8 1 0.31 0.02 0.16 0.42 -0.02 0.17 0.21 0.11 0.25 9 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 12 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.25 13 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 14 6 -0.01 -0.04 0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 15 1 0.14 0.06 0.04 0.18 -0.03 0.05 0.29 0.20 0.07 16 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.25 13 14 15 A A A Frequencies -- 1019.0837 1087.1312 1097.1579 Red. masses -- 1.2972 1.9481 1.2742 Frc consts -- 0.7938 1.3565 0.9037 IR Inten -- 3.5095 0.0000 38.4067 Raman Activ -- 0.0000 36.3209 0.0000 Depolar (P) -- 0.6829 0.1277 0.7500 Depolar (U) -- 0.8116 0.2265 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 3 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 4 1 -0.02 0.15 -0.23 0.14 -0.22 0.28 -0.11 0.14 -0.20 5 1 0.24 -0.29 0.10 0.02 0.09 0.01 0.25 -0.08 0.05 6 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 7 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 0.25 0.08 0.05 8 1 0.02 0.15 0.23 0.14 0.22 0.28 -0.11 -0.14 -0.20 9 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 11 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 12 1 -0.02 0.15 -0.23 -0.14 0.22 -0.28 -0.11 0.14 -0.20 13 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 14 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 15 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 16 1 0.02 0.15 0.23 -0.14 -0.22 -0.28 -0.11 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.3631 1135.2419 1137.1384 Red. masses -- 1.0525 1.7014 1.0261 Frc consts -- 0.7604 1.2919 0.7817 IR Inten -- 0.0000 4.3475 2.7744 Raman Activ -- 3.5510 0.0000 0.0000 Depolar (P) -- 0.7500 0.7466 0.0961 Depolar (U) -- 0.8571 0.8549 0.1754 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 3 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 4 1 0.26 0.16 -0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 5 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 6 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 7 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 8 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 9 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 12 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 13 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 15 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 16 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1164.8648 1221.8319 1247.2784 Red. masses -- 1.2569 1.1708 1.2331 Frc consts -- 1.0048 1.0298 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9701 12.5480 7.7201 Depolar (P) -- 0.6643 0.0863 0.7500 Depolar (U) -- 0.7983 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 5 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 6 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 7 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 8 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 13 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 14 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 15 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 16 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 22 23 24 A A A Frequencies -- 1267.0278 1367.9131 1391.3982 Red. masses -- 1.3422 1.4600 1.8719 Frc consts -- 1.2695 1.6096 2.1352 IR Inten -- 6.2125 2.9452 0.0000 Raman Activ -- 0.0000 0.0000 23.8411 Depolar (P) -- 0.7499 0.5250 0.2107 Depolar (U) -- 0.8571 0.6885 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 5 1 0.40 0.08 0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 6 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 8 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 13 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 14 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 16 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9854 1414.2524 1575.2771 Red. masses -- 1.3657 1.9616 1.4005 Frc consts -- 1.6042 2.3117 2.0476 IR Inten -- 0.0000 1.1725 4.9036 Raman Activ -- 26.1235 0.0006 0.0000 Depolar (P) -- 0.7500 0.7500 0.1636 Depolar (U) -- 0.8571 0.8571 0.2812 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 4 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 5 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 12 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 13 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9836 1677.7036 1679.4364 Red. masses -- 1.2441 1.4318 1.2231 Frc consts -- 1.8906 2.3744 2.0325 IR Inten -- 0.0000 0.1989 11.4856 Raman Activ -- 18.3052 0.0000 0.0000 Depolar (P) -- 0.7500 0.1716 0.7499 Depolar (U) -- 0.8571 0.2929 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 4 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 5 1 -0.08 0.26 0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 6 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 7 1 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 8 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 12 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 13 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 14 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 15 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 16 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.7079 1731.9565 3299.1167 Red. masses -- 1.2185 2.5156 1.0605 Frc consts -- 2.0279 4.4459 6.8005 IR Inten -- 0.0000 0.0000 18.9743 Raman Activ -- 18.7658 3.3486 0.0346 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 -0.26 3 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.00 -0.03 0.01 4 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 -0.11 0.33 0.17 5 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 0.05 0.01 -0.26 6 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 0.03 0.01 7 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.25 8 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.11 -0.31 0.16 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 -0.26 11 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 -0.03 0.01 12 1 0.06 0.15 -0.33 0.03 0.02 -0.22 -0.11 0.31 0.16 13 1 -0.07 0.32 0.05 -0.04 0.32 0.06 0.04 0.01 -0.25 14 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 15 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 0.05 -0.01 -0.26 16 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 -0.11 -0.33 0.17 34 35 36 A A A Frequencies -- 3299.6208 3303.9075 3305.9897 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7923 6.8395 6.8071 IR Inten -- 0.0132 0.0015 42.1597 Raman Activ -- 48.6187 148.5680 0.0046 Depolar (P) -- 0.7500 0.2705 0.4179 Depolar (U) -- 0.8571 0.4258 0.5895 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.01 -0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 -0.11 0.31 0.16 0.10 -0.30 -0.15 0.11 -0.31 -0.16 5 1 0.05 0.01 -0.31 -0.04 -0.01 0.23 -0.05 -0.02 0.33 6 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 -0.05 0.01 0.33 -0.04 0.01 0.23 0.06 -0.02 -0.33 8 1 0.11 0.33 -0.17 0.10 0.29 -0.15 -0.11 -0.31 0.16 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 12 1 0.11 -0.33 -0.17 -0.10 0.29 0.15 0.11 -0.31 -0.16 13 1 -0.05 -0.01 0.33 0.04 0.01 -0.23 -0.06 -0.02 0.33 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.05 -0.01 -0.31 0.04 -0.01 -0.23 0.05 -0.02 -0.33 16 1 -0.11 -0.31 0.16 -0.10 -0.30 0.15 -0.11 -0.31 0.16 37 38 39 A A A Frequencies -- 3316.7672 3319.3618 3372.4051 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0500 7.0341 7.4689 IR Inten -- 26.6181 0.0000 6.2176 Raman Activ -- 0.0000 320.6385 0.0025 Depolar (P) -- 0.6886 0.1409 0.5933 Depolar (U) -- 0.8156 0.2470 0.7447 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 4 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 5 1 0.04 0.01 -0.21 0.04 0.02 -0.26 0.06 0.03 -0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 7 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 -0.06 0.03 0.36 8 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 13 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 0.06 0.03 -0.36 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 -0.06 0.03 0.36 16 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 40 41 42 A A A Frequencies -- 3378.0255 3378.4057 3382.9190 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4885 7.4991 IR Inten -- 0.0001 0.0013 43.3161 Raman Activ -- 124.7281 93.3460 0.0025 Depolar (P) -- 0.6440 0.7500 0.7500 Depolar (U) -- 0.7835 0.8571 0.8571 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 -0.16 0.00 0.00 0.00 -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 0.09 -0.28 -0.14 -0.10 0.28 0.13 -0.09 0.27 0.13 5 1 0.06 0.03 -0.35 -0.06 -0.03 0.38 -0.06 -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 0.06 -0.03 -0.35 0.06 -0.03 -0.37 -0.06 0.03 0.37 8 1 0.10 0.28 -0.14 0.09 0.28 -0.13 -0.09 -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 0.16 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 -0.10 0.28 0.14 0.09 -0.28 -0.13 -0.09 0.27 0.13 13 1 -0.06 -0.03 0.35 0.06 0.03 -0.37 -0.06 -0.03 0.37 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.06 0.03 0.35 -0.06 0.03 0.38 -0.06 0.03 0.36 16 1 -0.09 -0.28 0.14 -0.10 -0.28 0.13 -0.09 -0.27 0.13 ------------------- - 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 -- 393.22459 447.44024 730.31863 X 0.99990 0.00000 -0.01383 Y 0.00000 1.00000 0.00000 Z 0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22027 0.19358 0.11860 Rotational constants (GHZ): 4.58959 4.03348 2.47117 1 imaginary frequencies ignored. Zero-point vibrational energy 400696.0 (Joules/Mol) 95.76863 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.61 569.59 603.08 607.07 714.99 (Kelvin) 759.59 826.87 1260.62 1261.24 1302.48 1308.74 1466.23 1564.14 1578.56 1593.25 1633.36 1636.09 1675.98 1757.94 1794.55 1822.97 1968.12 2001.91 2031.53 2034.79 2266.47 2310.65 2413.84 2416.33 2418.16 2491.90 4746.69 4747.41 4753.58 4756.58 4772.08 4775.82 4852.13 4860.22 4860.77 4867.26 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124111 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461345 Sum of electronic and thermal Enthalpies= -231.460401 Sum of electronic and thermal Free Energies= -231.495212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.851 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.889 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.818693D-57 -57.086879 -131.447396 Total V=0 0.129400D+14 13.111933 30.191341 Vib (Bot) 0.218290D-69 -69.660967 -160.400303 Vib (Bot) 1 0.947591D+00 -0.023379 -0.053832 Vib (Bot) 2 0.451573D+00 -0.345272 -0.795018 Vib (Bot) 3 0.419171D+00 -0.377608 -0.869475 Vib (Bot) 4 0.415535D+00 -0.381393 -0.878189 Vib (Bot) 5 0.331622D+00 -0.479357 -1.103760 Vib (Bot) 6 0.303512D+00 -0.517824 -1.192335 Vib (Bot) 7 0.266554D+00 -0.574215 -1.322179 Vib (V=0) 0.345021D+01 0.537845 1.238434 Vib (V=0) 1 0.157141D+01 0.196291 0.451976 Vib (V=0) 2 0.117373D+01 0.069570 0.160191 Vib (V=0) 3 0.115246D+01 0.061626 0.141899 Vib (V=0) 4 0.115013D+01 0.060747 0.139875 Vib (V=0) 5 0.109998D+01 0.041384 0.095290 Vib (V=0) 6 0.108491D+01 0.035394 0.081497 Vib (V=0) 7 0.106661D+01 0.028007 0.064489 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128319D+06 5.108290 11.762273 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022485 -0.000002850 -0.000017631 2 1 -0.000004849 0.000001948 -0.000000436 3 6 -0.000039159 -0.000047808 -0.000008735 4 1 0.000017398 -0.000014851 0.000003626 5 1 -0.000008034 -0.000025948 -0.000007407 6 6 -0.000029761 0.000050941 -0.000010593 7 1 -0.000005655 0.000022985 -0.000003717 8 1 0.000020892 0.000015506 0.000004790 9 6 -0.000022556 -0.000002790 0.000017609 10 1 0.000004898 0.000001903 0.000000483 11 6 0.000029833 0.000050961 0.000010587 12 1 -0.000020763 0.000015480 -0.000004759 13 1 0.000005497 0.000023012 0.000003706 14 6 0.000039164 -0.000047648 0.000008758 15 1 0.000008058 -0.000025967 0.000007378 16 1 -0.000017450 -0.000014873 -0.000003657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050961 RMS 0.000021349 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071467 RMS 0.000020494 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07446 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02070 0.02896 0.03080 0.04509 0.04662 Eigenvalues --- 0.04986 0.05228 0.06163 0.06298 0.06409 Eigenvalues --- 0.06665 0.06713 0.06837 0.07152 0.08318 Eigenvalues --- 0.08361 0.08699 0.10403 0.12716 0.13935 Eigenvalues --- 0.16255 0.17249 0.18075 0.36647 0.38830 Eigenvalues --- 0.38926 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39639 0.39716 0.39821 0.39822 0.47152 Eigenvalues --- 0.51464 0.54387 Eigenvectors required to have negative eigenvalues: R6 R9 R2 R12 R3 1 0.55170 -0.55168 -0.14749 -0.14749 0.14748 R11 D11 D35 D4 D42 1 0.14748 0.11263 0.11263 0.11262 0.11262 Angle between quadratic step and forces= 65.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037211 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R2 2.62540 -0.00007 0.00000 -0.00007 -0.00007 2.62534 R3 2.62537 -0.00007 0.00000 -0.00003 -0.00003 2.62534 R4 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81861 -0.00003 0.00000 -0.00055 -0.00055 3.81806 R7 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R8 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R9 3.81865 -0.00001 0.00000 -0.00058 -0.00058 3.81806 R10 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R11 2.62537 -0.00007 0.00000 -0.00003 -0.00003 2.62534 R12 2.62540 -0.00007 0.00000 -0.00007 -0.00007 2.62534 R13 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R14 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R15 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R16 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 A1 2.06261 0.00001 0.00000 0.00021 0.00021 2.06283 A2 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A3 2.10363 -0.00004 0.00000 -0.00049 -0.00049 2.10314 A4 2.07705 -0.00003 0.00000 0.00002 0.00002 2.07707 A5 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A6 1.77756 0.00001 0.00000 0.00006 0.00006 1.77762 A7 1.98643 0.00001 0.00000 0.00008 0.00008 1.98651 A8 1.75503 0.00001 0.00000 0.00025 0.00025 1.75528 A9 1.68316 -0.00001 0.00000 0.00000 0.00000 1.68316 A10 2.07503 0.00001 0.00000 -0.00028 -0.00028 2.07474 A11 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A12 1.77752 0.00001 0.00000 0.00010 0.00010 1.77762 A13 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A14 1.68313 -0.00001 0.00000 0.00003 0.00003 1.68316 A15 1.75496 0.00002 0.00000 0.00032 0.00032 1.75528 A16 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A17 2.06261 0.00001 0.00000 0.00021 0.00021 2.06283 A18 2.10363 -0.00004 0.00000 -0.00049 -0.00049 2.10314 A19 1.77752 0.00001 0.00000 0.00010 0.00010 1.77762 A20 1.75496 0.00002 0.00000 0.00032 0.00032 1.75528 A21 1.68313 -0.00001 0.00000 0.00003 0.00003 1.68316 A22 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A23 2.07503 0.00001 0.00000 -0.00028 -0.00028 2.07474 A24 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A25 1.77756 0.00001 0.00000 0.00006 0.00006 1.77762 A26 1.68316 -0.00001 0.00000 0.00000 0.00000 1.68316 A27 1.75503 0.00001 0.00000 0.00025 0.00025 1.75528 A28 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A29 2.07705 -0.00003 0.00000 0.00002 0.00002 2.07707 A30 1.98643 0.00001 0.00000 0.00008 0.00008 1.98651 D1 -0.31505 -0.00001 0.00000 -0.00051 -0.00051 -0.31556 D2 -2.87082 0.00000 0.00000 -0.00021 -0.00021 -2.87103 D3 1.59239 0.00000 0.00000 -0.00015 -0.00015 1.59224 D4 -3.10223 -0.00001 0.00000 -0.00045 -0.00045 -3.10268 D5 0.62519 0.00000 0.00000 -0.00016 -0.00016 0.62503 D6 -1.19478 0.00001 0.00000 -0.00009 -0.00009 -1.19487 D7 2.87095 0.00000 0.00000 0.00009 0.00009 2.87103 D8 0.31502 0.00001 0.00000 0.00054 0.00054 0.31556 D9 -1.59233 -0.00001 0.00000 0.00009 0.00009 -1.59224 D10 -0.62506 0.00000 0.00000 0.00003 0.00003 -0.62503 D11 3.10220 0.00001 0.00000 0.00048 0.00048 3.10268 D12 1.19485 -0.00001 0.00000 0.00003 0.00003 1.19487 D13 0.95895 0.00003 0.00000 0.00055 0.00055 0.95950 D14 -1.15922 0.00002 0.00000 0.00083 0.00083 -1.15839 D15 3.10384 0.00001 0.00000 0.00069 0.00069 3.10453 D16 3.10384 0.00001 0.00000 0.00069 0.00069 3.10453 D17 0.98567 0.00001 0.00000 0.00097 0.00097 0.98664 D18 -1.03445 -0.00001 0.00000 0.00083 0.00083 -1.03362 D19 -1.15922 0.00002 0.00000 0.00083 0.00083 -1.15839 D20 3.00580 0.00002 0.00000 0.00110 0.00110 3.00690 D21 0.98567 0.00001 0.00000 0.00097 0.00097 0.98664 D22 -0.95912 -0.00003 0.00000 -0.00038 -0.00038 -0.95950 D23 -3.10401 -0.00001 0.00000 -0.00052 -0.00052 -3.10453 D24 1.15904 -0.00002 0.00000 -0.00065 -0.00065 1.15839 D25 1.15904 -0.00002 0.00000 -0.00065 -0.00065 1.15839 D26 -0.98585 -0.00001 0.00000 -0.00079 -0.00079 -0.98664 D27 -3.00599 -0.00002 0.00000 -0.00091 -0.00091 -3.00690 D28 -3.10401 -0.00001 0.00000 -0.00052 -0.00052 -3.10453 D29 1.03428 0.00001 0.00000 -0.00066 -0.00066 1.03362 D30 -0.98585 -0.00001 0.00000 -0.00079 -0.00079 -0.98664 D31 -1.59234 -0.00001 0.00000 0.00009 0.00009 -1.59224 D32 0.31502 0.00001 0.00000 0.00054 0.00054 0.31556 D33 2.87095 0.00000 0.00000 0.00009 0.00009 2.87103 D34 1.19485 -0.00001 0.00000 0.00003 0.00003 1.19487 D35 3.10220 0.00001 0.00000 0.00048 0.00048 3.10268 D36 -0.62506 0.00000 0.00000 0.00003 0.00003 -0.62503 D37 1.59240 0.00000 0.00000 -0.00015 -0.00015 1.59224 D38 -2.87082 0.00000 0.00000 -0.00022 -0.00022 -2.87103 D39 -0.31505 -0.00001 0.00000 -0.00051 -0.00051 -0.31556 D40 -1.19478 0.00001 0.00000 -0.00009 -0.00009 -1.19487 D41 0.62519 0.00000 0.00000 -0.00016 -0.00016 0.62503 D42 -3.10223 -0.00001 0.00000 -0.00045 -0.00045 -3.10268 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001485 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-1.511196D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1791 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1778 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.529 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0063 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8899 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8467 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8143 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5558 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4382 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8904 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0084 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8444 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8163 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.4362 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5519 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1778 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1791 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.529 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8444 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.552 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4361 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0084 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8904 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8163 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8467 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.4382 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.5558 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8899 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0063 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8143 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0512 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4859 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2375 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7447 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8206 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.456 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.493 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.0494 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.234 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.8132 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.7432 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4598 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.9438 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -66.4184 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.8371 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.8371 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.4749 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -59.2696 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -66.4184 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 172.2195 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.475 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.9533 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.8467 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.4081 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 66.4081 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.4853 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -172.2305 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.8467 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 59.26 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.4853 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.2341 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0494 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4931 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4597 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7432 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8131 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2376 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.4857 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0511 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.4559 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.8207 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.7447 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RHF|3-21G|C6H10|JL8013|13-Oct-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||ch air_Ci_frzn_optpart2_d||0,1|C,1.4061386133,-0.0003215593,-0.3077388546 |H,1.7763303224,-0.0004533389,-1.3179050175|C,0.9827283534,1.206156757 3,0.2356751738|H,1.2966059748,2.1255173211,-0.226966793|H,0.851448675, 1.2786127469,1.2994097499|C,0.9822166725,-1.2065607422,0.2357636983|H, 0.850788842,-1.2788490056,1.2994847738|H,1.2956592261,-2.1261108246,-0 .2267933134|C,-1.4061630017,0.0002676695,0.3077404655|H,-1.7763571411, 0.0003003223,1.3179056922|C,-0.9827436895,-1.2061535357,-0.2357497319| H,-1.2965717005,-2.1255680594,0.226815379|H,-0.8513431347,-1.278507120 1,-1.299469733|C,-0.9822491839,1.2065640266,-0.2356847369|H,-0.8509392 151,1.2789555928,-1.2994199085|H,-1.2957431931,2.1260597992,0.22694873 64||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=1.657e-009 |RMSF=2.135e-005|ZeroPoint=0.152617|Thermal=0.1579769|Dipole=-0.000000 4,-0.000058,0.0000001|DipoleDeriv=-0.6953667,0.0001477,0.0298034,0.000 124,0.0238743,0.0000069,-0.3317766,0.0000994,0.0342474,0.1498939,-0.00 0022,0.029621,-0.0000145,0.0314278,-0.0000158,0.1468478,-0.0000387,-0. 0991454,0.1437392,0.1251218,-0.0563017,0.1138806,0.013286,-0.0902861,0 .0918741,0.100571,0.0956883,0.0893301,-0.1248618,-0.0002496,-0.0647394 ,-0.0653933,0.0323749,0.0266417,0.0353558,0.0300186,0.0396619,-0.00908 33,0.0268318,-0.0256715,0.024452,0.0205311,-0.0260291,-0.0376793,-0.09 32621,0.1436113,-0.1251085,-0.056293,-0.1139333,0.0133892,0.0902932,0. 0918152,-0.1006408,0.0956651,0.0396812,0.0090562,0.0268526,0.0256617,0 .0244394,-0.0205545,-0.0260007,0.0376728,-0.0932462,0.0894492,0.124772 8,-0.0002649,0.0646678,-0.0654753,-0.032359,0.0266278,-0.0353509,0.030 0342,-0.6953654,0.0001519,0.0298025,0.0001735,0.0238745,-0.0000193,-0. 3317775,0.0000387,0.0342469,0.1498933,-0.0000271,0.0296217,-0.0000334, 0.0314279,0.0000021,0.1468481,-0.0000238,-0.0991449,0.1437113,0.125053 9,-0.0563322,0.1138799,0.0132899,-0.090269,0.0918563,0.1006038,0.09566 5,0.0893699,-0.1248377,-0.00025,-0.0647323,-0.0653956,0.03236,0.026643 3,0.0353403,0.0300337,0.0396668,-0.0090621,0.026862,-0.0256684,0.02445 36,0.0205422,-0.0260161,-0.0376631,-0.0932459,0.143638,-0.1251764,-0.0 562626,-0.1139347,0.0133852,0.0903105,0.0918329,-0.1006083,0.0956885,0 .0396764,0.0090772,0.0268232,0.025665,0.0244376,-0.0205433,-0.0260136, 0.037689,-0.0932623,0.0894094,0.1247973,-0.0002643,0.0646751,-0.065473 2,-0.0323739,0.0266265,-0.0353661,0.0300192|Polar=63.9014586,0.0014474 ,70.9579763,-6.0965402,0.0011723,50.0231665|PolarDeriv=12.6483615,-0.0 027523,-1.0927957,-3.4987028,-0.0000506,-1.2263225,-0.0010542,-1.04002 07,0.0021384,0.0005031,-4.0672304,0.0006679,-2.067822,0.0001221,-1.731 9611,0.1956969,0.0007451,3.3203936,1.6766517,-0.0001688,0.5026049,-2.0 284875,0.0001943,0.8206932,-0.000043,0.9795195,-0.0005828,0.0003463,-1 .2953015,-0.0004057,-2.305402,0.0005838,-0.1977109,3.8946662,-0.001079 6,-6.9971651,-4.4188725,1.0218929,3.7373539,6.6466805,0.7375231,1.0955 494,4.1171558,1.4450697,-1.5231679,-1.1416111,3.4893126,0.7464748,1.31 86929,1.9247318,3.1634335,1.3595857,-0.0954491,-2.2948502,1.9987665,2. 2825375,1.6715995,-1.3711989,-0.4871554,-0.13095,0.9142081,2.9266298,7 .8765059,-0.4149827,-1.4211712,0.6765406,-0.4675378,-0.9476842,-2.1489 552,0.6699567,2.2794177,-0.6601444,0.4504613,0.5683088,-0.3919495,0.74 5639,-0.0844616,0.2485937,-0.0674002,0.6147751,1.678797,0.206204,1.602 6739,0.339704,0.5442148,0.3823857,1.0563862,0.8901675,2.1465186,6.6211 448,-4.4273803,-1.0186572,3.7373455,6.645684,-0.7391069,1.0961846,-4.1 163458,1.4476347,1.5191623,1.1395066,3.4895752,-0.7476322,1.3173343,-1 .9242778,3.1659783,1.3608088,0.0934717,-2.294204,0.4501037,-0.5680673, -0.3921252,0.7456358,0.0850697,0.2479892,0.0678388,0.6139709,-1.678702 2,-0.2057372,1.602461,-0.3394775,0.5438309,-0.381857,1.056366,0.888606 7,-2.1462918,6.6210908,1.9966719,-2.28119,1.6701253,-1.3705589,0.48700 46,-0.131452,-0.9123987,2.9245071,-7.8802206,0.4148271,-1.4211036,-0.6 76295,-0.4663729,0.9467872,-2.1494711,0.6686733,-2.2794055,-0.6597003, -12.648344,0.0034403,1.0927939,3.4986888,0.0001874,1.2263367,0.0051052 ,1.0400225,0.0009073,0.0007248,4.0672365,0.0000431,2.0678,-0.0000261,1 .7319629,-0.1956846,0.0007398,-3.3203806,-1.6766714,-0.0000665,-0.5026 063,2.0284953,-0.0001141,-0.8207006,-0.0001372,-0.979522,0.0004714,0.0 000124,1.2952999,-0.0000204,2.3054128,-0.000323,0.1977094,-3.8946731,0 .0005987,6.9971534,4.424818,-1.0227207,-3.7358672,-6.6455046,-0.737757 7,-1.0964955,-4.1194066,-1.4448594,1.5218265,1.1408229,-3.4897621,-0.7 470822,-1.318897,-1.925055,-3.1643821,-1.3607815,0.0941216,2.2942023,- 1.9989669,-2.2822672,-1.6715093,1.3709545,0.487042,0.1311625,-0.914006 3,-2.9264551,-7.8770331,0.4148705,1.4207718,-0.67637,0.4671722,0.94751 21,2.1487089,-0.6696363,-2.2791533,0.6597508,-0.4505398,-0.5679795,0.3 919061,-0.745677,0.084709,-0.2481251,0.0675106,-0.6144657,-1.6783964,- 0.2060961,-1.6024184,-0.3394073,-0.5441453,-0.3820694,-1.056072,-0.889 4806,-2.1459584,-6.6210385,4.4214349,1.0178277,-3.7388254,-6.646857,0. 7388578,-1.0952558,4.1141006,-1.4478408,-1.5205023,-1.1402943,-3.48912 78,0.7470174,-1.3171228,1.9239603,-3.1650256,-1.3596346,-0.0947994,2.2 948387,-0.450018,0.5683979,0.3921741,-0.7455923,-0.084824,-0.24845,-0. 0677299,-0.6142785,1.6791078,0.2058443,-1.6027176,0.3397771,-0.5438968 ,0.3821707,-1.0566815,-0.8892787,2.1468543,-6.6211874,-1.9964766,2.281 4643,-1.6702245,1.370801,-0.4871178,0.1312421,0.9126026,-2.924687,7.87 96889,-0.4149407,1.4215015,0.6764654,0.4667387,-0.9469609,2.1497144,-0 .6689925,2.2796696,0.6600962|HyperPolar=0.0000147,-0.0001539,-0.000051 2,-0.0097005,0.0000809,0.0001483,-0.0000059,0.0000462,0.004161,-0.0000 075|PG=C01 [X(C6H10)]|NImag=1||0.31297528,0.00008814,0.72075869,-0.218 39073,0.00003586,0.67361235,-0.08078330,0.00000816,0.09790179,0.074349 10,0.00000803,-0.07087055,-0.00003465,-0.00000538,0.07348451,0.1076617 1,-0.00003492,-0.32435276,-0.11873543,0.00003815,0.34395197,-0.0845053 3,-0.02705242,0.04934980,0.00123262,0.01027122,0.00448855,0.11574164,0 .06807219,-0.29716159,-0.10852883,0.00013337,0.00180461,0.00297421,0.0 6019885,0.75796296,0.05388770,-0.10025740,-0.17650123,0.01105918,-0.03 541701,-0.01177472,-0.13972115,0.02327551,0.69664527,0.00794899,0.0240 4142,-0.00724353,-0.00431898,-0.00074263,-0.00232616,-0.06339291,-0.08 794440,0.04659852,0.07136532,-0.01380130,-0.02242064,0.01833716,0.0004 7114,0.00125080,-0.00032822,-0.07199222,-0.28419182,0.10931175,0.08054 879,0.30493342,-0.00673851,-0.01086278,0.00892076,-0.00215376,0.000298 42,0.00045858,0.04841697,0.11137226,-0.12419326,-0.04818107,-0.1211932 5,0.12340121,-0.00267277,0.01589083,0.01861469,0.00591351,0.00298407,0 .00330362,-0.03262062,-0.00782975,0.03753365,-0.00021215,0.00159850,0. 01122301,0.05415392,0.00477858,0.00189720,-0.03532315,0.00068639,-0.00 461620,-0.00228031,0.00233606,-0.06876124,-0.01358476,-0.00240516,0.00 451876,0.03081723,-0.00401459,0.06642051,0.00203603,0.00596533,-0.0108 9686,0.00117317,-0.00163680,0.00109881,0.05024420,-0.02145322,-0.36565 685,0.00126053,-0.00232122,-0.01139620,-0.04857635,0.02083614,0.386859 96,-0.08452457,0.02695507,0.04940256,0.00122629,-0.01027209,0.00448842 ,0.09402305,-0.04018739,-0.01102283,-0.00232809,0.00324668,-0.00034277 ,-0.01300827,0.00033449,-0.00354818,0.11570153,-0.06816688,-0.29715952 ,0.10852993,-0.00013372,0.00181143,-0.00297745,0.04011303,-0.07379309, 0.00982406,-0.00105294,-0.00402329,-0.00441514,-0.00679290,0.00130099, -0.00094758,-0.05991333,0.75804710,0.05394388,0.10026486,-0.17652649,0 .01107526,0.03541285,-0.01177922,-0.01102354,-0.00981614,0.01748253,0. 00442073,-0.00403918,0.00013482,-0.00044726,-0.00051378,0.00103935,-0. 13977471,-0.02323110,0.69666140,-0.00268223,-0.01588469,0.01863130,0.0 0591312,-0.00298823,0.00330512,-0.01300408,0.00679831,-0.00044718,0.00 030777,-0.00003712,0.00015876,0.00221498,0.00002680,-0.00067938,-0.032 62848,0.00781327,0.03757920,0.05416703,-0.00477998,0.00190966,0.035314 09,-0.00069103,-0.00461445,0.00227959,-0.00032827,0.00129839,0.0005138 9,-0.00040956,0.00021046,-0.00056483,-0.00002834,-0.00046641,-0.000815 00,-0.00234975,-0.06876069,0.01353788,0.00401754,0.06641267,0.00203461 ,-0.00596942,-0.01089874,0.00117513,0.00163675,0.00109895,-0.00354953, 0.00095000,0.00103924,0.00077732,-0.00000875,0.00054883,-0.00067859,0. 00081537,0.00026311,0.05029016,0.02140357,-0.36566699,-0.04862327,-0.0 2078411,0.38686894,0.00794504,-0.02405611,-0.00724911,-0.00431956,0.00 074482,-0.00232631,-0.00232898,0.00105329,0.00442349,0.00043112,-0.000 53040,0.00044269,0.00030811,0.00040976,0.00077730,-0.06331675,0.087845 51,0.04654022,-0.00021245,0.00241029,0.00126245,0.07129063,0.01378692, -0.02241485,-0.01833081,-0.00046875,0.00125051,0.00032924,-0.00324745, -0.00402116,0.00403742,0.00052974,-0.00125383,-0.00074448,0.00003709,0 .00021026,0.00000836,0.07189498,-0.28429114,-0.10931996,-0.00159570,0. 00451610,0.00231952,-0.08044573,0.30503365,-0.00673472,0.01086706,0.00 892155,-0.00215421,-0.00029752,0.00045847,-0.00034054,0.00441577,0.000 13476,0.00044296,0.00074445,0.00082748,0.00015918,0.00056489,0.0005488 3,0.04836136,-0.11138069,-0.12417389,0.01120837,-0.03082267,-0.0113914 8,-0.04811830,0.12120005,0.12337750,-0.02094956,-0.00001748,0.00149852 ,0.00038272,-0.00000031,-0.00030917,-0.02606644,-0.00241108,0.00526161 ,-0.00103415,-0.00019437,-0.00063944,0.00051325,-0.00204341,0.00093637 ,-0.02601876,0.00243824,0.00525782,0.00050750,0.00204393,0.00093496,-0 .00103561,0.00019493,-0.00064060,0.31297609,-0.00001795,-0.10600730,0. 00000424,0.00000039,-0.00089688,0.00000037,-0.12002589,0.04607729,0.00 603749,0.00605859,-0.00028907,0.00316260,0.01273295,0.00041754,0.00362 696,0.12005807,0.04602486,-0.00603661,-0.01273138,0.00042174,-0.003628 78,-0.00605967,-0.00028650,-0.00316263,0.00007987,0.72075903,0.0014985 2,-0.00000375,0.00493226,0.00026855,-0.00000005,0.00049238,0.00432944, -0.00676158,0.00052312,-0.00236908,-0.00069840,-0.00077302,-0.00335584 ,-0.00180449,0.00139900,0.00433787,0.00676250,0.00052221,-0.00335735,0 .00180646,0.00139904,-0.00236887,0.00069955,-0.00077356,-0.21839160,0. 00005481,0.67361163,0.00038271,-0.00000096,0.00026855,-0.00049544,0.00 000011,-0.00019307,0.00055543,0.00029012,0.00099654,-0.00002351,0.0000 0568,-0.00007990,-0.00008284,0.00018110,-0.00062506,0.00055747,-0.0002 8924,0.00099694,-0.00008290,-0.00018102,-0.00062520,-0.00002376,-0.000 00573,-0.00007992,-0.08078380,-0.00000314,0.09790245,0.07434965,-0.000 00022,-0.00089688,-0.00000005,0.00000006,-0.00007509,0.00000007,-0.000 43436,0.00064896,-0.00008652,0.00028326,0.00002219,-0.00004586,-0.0002 6029,0.00006436,-0.00014764,0.00043425,0.00064911,0.00008620,0.0002603 5,0.00006438,0.00014792,-0.00028336,0.00002231,0.00004580,-0.00000284, -0.07087054,-0.00000870,0.00000385,0.07348451,-0.00030917,-0.00000024, 0.00049238,-0.00019307,0.00000001,-0.00002357,-0.00022842,0.00010480,- 0.00019186,0.00008843,0.00000738,0.00019944,0.00046107,0.00016709,0.00 017786,-0.00022767,-0.00010409,-0.00019176,0.00046106,-0.00016728,0.00 017796,0.00008825,-0.00000746,0.00019946,0.10766231,-0.00001252,-0.324 35238,-0.11873610,0.00001404,0.34395152,-0.02606979,-0.12002791,0.0043 3628,0.00055737,-0.00043421,-0.00022764,-0.09073035,0.04882898,0.00729 255,0.00563992,-0.00006569,0.00342770,0.00927847,0.00021701,0.00285013 ,0.12350237,0.06108131,-0.00391494,-0.02163723,0.00134493,-0.00513639, -0.01568989,-0.00124313,-0.00648286,-0.08450758,-0.02704317,0.04935772 ,0.00123057,0.01027245,0.00448958,0.11575238,-0.00240816,0.04607587,-0 .00676477,0.00028930,0.00064917,0.00010418,0.04882796,-0.02827009,-0.0 0192492,-0.00369781,0.00060085,-0.00166320,-0.00579996,0.00017776,-0.0 0195940,-0.06115436,-0.05172436,0.00119724,0.00873111,-0.00102931,0.00 210573,0.01491646,0.00039270,0.00570981,0.06807889,-0.29717892,-0.1085 4932,0.00013408,0.00180677,0.00297546,0.06017998,0.75799757,0.00526033 ,0.00603384,0.00052222,0.00099691,-0.00008662,-0.00019177,0.00728953,- 0.00192277,-0.00123858,0.00002971,0.00011582,-0.00005096,-0.00029461,0 .00001723,0.00009346,-0.00391472,-0.00119535,-0.03389126,-0.01765185,- 0.00005682,-0.00413810,0.00597194,-0.00060898,0.00172352,0.05390152,-0 .10028623,-0.17652431,0.01106049,-0.03541757,-0.01177886,-0.13976696,0 .02328907,0.69666026,-0.00103317,0.00605991,-0.00236922,-0.00002364,0. 00028338,0.00008825,0.00564136,-0.00369840,0.00002906,-0.00066039,0.00 001375,-0.00017796,-0.00071071,0.00003847,-0.00023890,-0.01569546,-0.0 1490964,0.00597235,0.00186681,-0.00063330,-0.00000765,0.00081307,0.000 28182,0.00095154,0.00794935,0.02404335,-0.00724168,-0.00431966,-0.0007 4252,-0.00232645,-0.06338383,-0.08793764,0.04658688,0.07135808,-0.0001 9463,-0.00028892,-0.00069856,0.00000575,0.00002219,0.00000742,-0.00006 577,0.00060081,0.00011580,0.00001369,-0.00002055,-0.00001189,0.0000243 1,-0.00003875,0.00004546,0.00124980,0.00039836,0.00060648,-0.00025558, -0.00005066,-0.00060663,-0.00028201,0.00035297,0.00003948,-0.01379970, -0.02241909,0.01833412,0.00047106,0.00125063,-0.00032828,-0.07198708,- 0.28422221,0.10930188,0.08054319,0.30496406,-0.00063928,0.00316290,-0. 00077359,-0.00007994,-0.00004576,0.00019946,0.00342814,-0.00166339,-0. 00005115,-0.00017796,-0.00001188,-0.00007494,-0.00040100,-0.00000595,- 0.00013192,-0.00648526,-0.00570712,0.00172359,0.00057772,-0.00039641,0 .00037359,0.00095153,-0.00003988,0.00003179,-0.00673911,-0.01086390,0. 00892145,-0.00215410,0.00029841,0.00045846,0.04840872,0.11136180,-0.12 417580,-0.04816987,-0.12118150,0.12337960,0.00051192,0.01273130,-0.003 35825,-0.00008292,-0.00026029,0.00046113,0.00927693,-0.00579885,-0.000 29473,-0.00071033,0.00002429,-0.00040087,-0.00113015,0.00004212,-0.000 25224,-0.02164151,-0.00872271,-0.01765178,-0.00216857,-0.00011505,-0.0 0021466,0.00186719,0.00025478,0.00057787,-0.00267367,0.01588677,0.0186 1640,0.00591465,0.00298387,0.00330414,-0.03263093,-0.00782790,0.037574 52,-0.00021281,0.00159778,0.01122124,0.05416403,-0.00204398,0.00041729 ,-0.00180507,0.00018108,0.00006441,0.00016709,0.00021674,0.00017787,0. 00001723,0.00003847,-0.00003875,-0.00000593,0.00004216,0.00002248,0.00 006442,-0.00133638,-0.00102512,0.00006415,0.00011592,-0.00007121,-0.00 023043,0.00063251,-0.00005102,0.00039618,0.00478198,0.00190075,-0.0353 2197,0.00068664,-0.00461602,-0.00228092,0.00233519,-0.06875876,-0.0135 5647,-0.00240836,0.00451671,0.03081783,-0.00401293,0.06641643,0.000936 50,0.00362846,0.00139902,-0.00062527,-0.00014766,0.00017797,0.00285130 ,-0.00196016,0.00009330,-0.00023892,0.00004548,-0.00013195,-0.00025246 ,0.00006441,-0.00006857,-0.00513737,-0.00210366,-0.00413813,-0.0002145 6,0.00023053,0.00043289,-0.00000739,0.00060664,0.00037359,0.00203707,0 .00596852,-0.01089839,0.00117445,-0.00163718,0.00109901,0.05028210,-0. 02142749,-0.36566643,0.00126154,-0.00232020,-0.01139173,-0.04861540,0. 02080753,0.38686826,-0.02601544,0.12005605,0.00433106,0.00055554,0.000 43439,-0.00022844,0.12350358,-0.06115474,-0.00391850,-0.01569254,0.001 25047,-0.00648402,-0.02164324,-0.00133613,-0.00513544,-0.09077113,-0.0 4880189,0.00729090,0.00927926,-0.00022053,0.00285208,0.00564297,0.0000 6370,0.00342882,-0.08452269,0.02696415,0.04939483,0.00122833,-0.010271 00,0.00448748,0.09402311,-0.04018310,-0.01101896,-0.00232804,0.0032467 4,-0.00034242,-0.01300677,0.00033421,-0.00354999,0.11569157,0.00244118 ,0.04602622,0.00675932,-0.00029005,0.00064890,-0.00010471,0.06108163,- 0.05173611,-0.00119655,-0.01491036,0.00039943,-0.00570722,-0.00872393, -0.00102537,-0.00210310,-0.04880287,-0.02822937,0.00192006,0.00579506, 0.00017555,0.00195894,0.00369632,0.00059925,0.00166195,-0.06816057,-0. 29714257,0.10850940,-0.00013297,0.00180926,-0.00297620,0.04011728,-0.0 7379305,0.00982164,-0.00105393,-0.00402215,-0.00441558,-0.00679236,0.0 0130108,-0.00094856,-0.05993213,0.75801260,0.00525905,-0.00604010,0.00 052312,0.00099658,0.00008610,-0.00019186,-0.00391856,0.00119837,-0.033 89774,0.00597516,0.00060638,0.00172387,-0.01765257,0.00006446,-0.00413 664,0.00729381,0.00192213,-0.00123862,-0.00029479,-0.00001710,0.000093 28,0.00002898,-0.00011582,-0.00005117,0.05393026,0.10023607,-0.1765031 6,0.01107396,0.03541225,-0.01177501,-0.01102730,-0.00981856,0.01748252 ,0.00442183,-0.00403923,0.00013486,-0.00044733,-0.00051369,0.00103925, -0.13973045,-0.02321802,0.69664575,0.00050880,-0.01273304,-0.00335497, -0.00008281,0.00026036,0.00046100,-0.02163908,0.00873238,-0.01765268,0 .00186687,-0.00025578,0.00057783,-0.00216873,0.00011599,-0.00021442,0. 00928083,0.00579618,-0.00029469,-0.00113019,-0.00004168,-0.00025248,-0 .00071074,-0.00002403,-0.00040100,-0.00268140,-0.01588879,0.01862959,0 .00591196,-0.00298843,0.00330461,-0.01300560,0.00679888,-0.00044713,0. 00030792,-0.00003713,0.00015894,0.00221498,0.00002722,-0.00067893,-0.0 3261828,0.00781504,0.03753929,0.05415728,0.00204338,0.00042199,0.00180 591,-0.00018104,0.00006433,-0.00016729,0.00134469,-0.00102955,-0.00005 713,-0.00063333,-0.00005047,-0.00039628,-0.00011512,-0.00007107,0.0002 3050,-0.00022078,0.00017545,-0.00001711,-0.00004164,0.00002252,-0.0000 6430,-0.00003820,-0.00003872,0.00000612,-0.00477667,0.00190610,0.03531 525,-0.00069077,-0.00461462,0.00227899,-0.00032855,0.00129831,0.000513 96,-0.00040979,0.00021044,-0.00056495,-0.00002792,-0.00046641,-0.00081 508,-0.00235069,-0.06876320,0.01356641,0.00401927,0.06641676,0.0009348 4,-0.00362735,0.00139902,-0.00062500,0.00014790,0.00017787,-0.00513458 ,0.00210522,-0.00413666,-0.00000798,-0.00060676,0.00037368,-0.00021452 ,-0.00023041,0.00043298,0.00285095,0.00195821,0.00009344,-0.00025227,- 0.00006431,-0.00006857,-0.00023892,-0.00004537,-0.00013192,0.00203359, -0.00596630,-0.01089711,0.00117385,0.00163636,0.00109877,-0.00354778,0 .00094906,0.00103934,0.00077729,-0.00000868,0.00054884,-0.00067904,0.0 0081529,0.00026310,0.05025323,0.02142957,-0.36565727,-0.04858514,-0.02 081296,0.38686043,-0.00103659,-0.00605828,-0.00236873,-0.00002364,-0.0 0028324,0.00008842,-0.01568684,0.01491711,0.00597476,0.00081306,-0.000 28242,0.00095135,0.00186724,0.00063253,-0.00000773,0.00564147,0.003695 71,0.00002961,-0.00071035,-0.00003819,-0.00023893,-0.00066041,-0.00001 343,-0.00017796,0.00794474,-0.02405413,-0.00725095,-0.00431886,0.00074 493,-0.00232605,-0.00232900,0.00105225,0.00442241,0.00043112,-0.000530 44,0.00044266,0.00030795,0.00040953,0.00077732,-0.06332624,0.08785264, 0.04655210,-0.00021182,0.00240716,0.00126148,0.07129817,0.00019468,-0. 00028665,0.00069938,-0.00000566,0.00002231,-0.00000742,-0.00124382,0.0 0039377,-0.00060886,0.00028224,0.00035254,-0.00003965,0.00025499,-0.00 005083,0.00060677,0.00006362,0.00059929,-0.00011584,-0.00002402,-0.000 03873,-0.00004538,-0.00001349,-0.00002054,0.00001196,0.01378859,-0.022 41645,-0.01833383,-0.00046883,0.00125068,0.00032918,-0.00324741,-0.004 02229,0.00403737,0.00052970,-0.00125383,-0.00074462,0.00003708,0.00021 028,0.00000843,0.07190049,-0.28426045,-0.10932964,-0.00159642,0.004518 16,0.00232055,-0.08045173,0.30500275,-0.00064075,-0.00316233,-0.000773 00,-0.00007988,0.00004590,0.00019944,-0.00648162,0.00570994,0.00172383 ,0.00095136,0.00003925,0.00003166,0.00057799,0.00039604,0.00037367,0.0 0342839,0.00166177,-0.00005098,-0.00040087,0.00000610,-0.00013195,-0.0 0017796,0.00001196,-0.00007494,-0.00673411,0.01086590,0.00892082,-0.00 215389,-0.00029752,0.00045858,-0.00034089,0.00441531,0.00013474,0.0004 4300,0.00074432,0.00082748,0.00015899,0.00056476,0.00054882,0.04836982 ,-0.11139092,-0.12419120,0.01121018,-0.03082206,-0.01139594,-0.0481297 6,0.12121159,0.12339896||-0.00002249,0.00000285,0.00001763,0.00000485, -0.00000195,0.00000044,0.00003916,0.00004781,0.00000874,-0.00001740,0. 00001485,-0.00000363,0.00000803,0.00002595,0.00000741,0.00002976,-0.00 005094,0.00001059,0.00000565,-0.00002299,0.00000372,-0.00002089,-0.000 01551,-0.00000479,0.00002256,0.00000279,-0.00001761,-0.00000490,-0.000 00190,-0.00000048,-0.00002983,-0.00005096,-0.00001059,0.00002076,-0.00 001548,0.00000476,-0.00000550,-0.00002301,-0.00000371,-0.00003916,0.00 004765,-0.00000876,-0.00000806,0.00002597,-0.00000738,0.00001745,0.000 01487,0.00000366|||@ NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 14:40:27 2015. ZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿZZúÿ